Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/384845/Gau-25788.inp" -scrdir="/scratch/webmo-1704971/384845/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 25789. 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) ortho nitration arenium acetanilide 2 -------------------------------------------------- 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 N 9 B10 4 A9 5 D8 0 O 11 B11 9 A10 4 D9 0 O 11 B12 9 A11 4 D10 0 H 8 B13 9 A12 4 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 1.51627 B2 1.37769 B3 1.41758 B4 1.34285 B5 1.34254 B6 1.34011 B7 1.54008 B8 1.52128 B9 1.11495 B10 1.52257 B11 1.22184 B12 1.223 B13 1.09176 B14 1.10288 B15 1.10421 B16 1.10398 B17 1.01847 B18 1.20601 B19 1.11402 B20 1.11383 B21 1.11379 A1 115.67098 A2 124.93014 A3 116.89094 A4 124.54441 A5 123.32481 A6 119.56908 A7 123.79222 A8 108.89787 A9 113.66918 A10 109.18559 A11 113.39453 A12 120.75758 A13 120.75691 A14 118.09905 A15 117.33238 A16 112.61276 A17 122.96075 A18 111.20606 A19 110.03834 A20 110.06547 D1 -177.90299 D2 0. D3 -178.93511 D4 -0.31197 D5 -6.94165 D6 -1.06523 D7 122.73983 D8 -113.89597 D9 153.1065 D10 6.48863 D11 150.46552 D12 179.43015 D13 173.16605 D14 179.82452 D15 -177.33735 D16 2.11102 D17 179.88126 D18 -60.16446 D19 59.92545 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) 1.3777 estimate D2E/DX2 ! ! R6 R(2,19) 1.206 estimate D2E/DX2 ! ! R7 R(3,4) 1.4176 estimate D2E/DX2 ! ! R8 R(3,18) 1.0185 estimate D2E/DX2 ! ! R9 R(4,5) 1.3429 estimate D2E/DX2 ! ! R10 R(4,9) 1.5213 estimate D2E/DX2 ! ! R11 R(5,6) 1.3425 estimate D2E/DX2 ! ! R12 R(5,17) 1.104 estimate D2E/DX2 ! ! R13 R(6,7) 1.3401 estimate D2E/DX2 ! ! R14 R(6,16) 1.1042 estimate D2E/DX2 ! ! R15 R(7,8) 1.5401 estimate D2E/DX2 ! ! R16 R(7,15) 1.1029 estimate D2E/DX2 ! ! R17 R(8,9) 1.5981 estimate D2E/DX2 ! ! R18 R(8,14) 1.0918 estimate D2E/DX2 ! ! R19 R(9,10) 1.115 estimate D2E/DX2 ! ! R20 R(9,11) 1.5226 estimate D2E/DX2 ! ! R21 R(11,12) 1.2218 estimate D2E/DX2 ! ! R22 R(11,13) 1.223 estimate D2E/DX2 ! ! A1 A(2,1,20) 111.2061 estimate D2E/DX2 ! ! A2 A(2,1,21) 110.0383 estimate D2E/DX2 ! ! A3 A(2,1,22) 110.0655 estimate D2E/DX2 ! ! A4 A(20,1,21) 108.2627 estimate D2E/DX2 ! ! A5 A(20,1,22) 108.2497 estimate D2E/DX2 ! ! A6 A(21,1,22) 108.9569 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.671 estimate D2E/DX2 ! ! A8 A(1,2,19) 121.3683 estimate D2E/DX2 ! ! A9 A(3,2,19) 122.9607 estimate D2E/DX2 ! ! A10 A(2,3,4) 124.9301 estimate D2E/DX2 ! ! A11 A(2,3,18) 122.4016 estimate D2E/DX2 ! ! A12 A(4,3,18) 112.6128 estimate D2E/DX2 ! ! A13 A(3,4,5) 116.8909 estimate D2E/DX2 ! ! A14 A(3,4,9) 119.2832 estimate D2E/DX2 ! ! A15 A(5,4,9) 123.7922 estimate D2E/DX2 ! ! A16 A(4,5,6) 124.5444 estimate D2E/DX2 ! ! A17 A(4,5,17) 118.1231 estimate D2E/DX2 ! ! A18 A(6,5,17) 117.3324 estimate D2E/DX2 ! ! A19 A(5,6,7) 123.3248 estimate D2E/DX2 ! ! A20 A(5,6,16) 118.576 estimate D2E/DX2 ! ! A21 A(7,6,16) 118.0991 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.5691 estimate D2E/DX2 ! ! A23 A(6,7,15) 120.7569 estimate D2E/DX2 ! ! A24 A(8,7,15) 119.37 estimate D2E/DX2 ! ! A25 A(7,8,9) 116.9141 estimate D2E/DX2 ! ! A26 A(7,8,14) 120.547 estimate D2E/DX2 ! ! A27 A(9,8,14) 120.7576 estimate D2E/DX2 ! ! A28 A(4,9,8) 110.0934 estimate D2E/DX2 ! ! A29 A(4,9,10) 108.8979 estimate D2E/DX2 ! ! A30 A(4,9,11) 113.6692 estimate D2E/DX2 ! ! A31 A(8,9,10) 104.6549 estimate D2E/DX2 ! ! A32 A(8,9,11) 108.8671 estimate D2E/DX2 ! ! A33 A(10,9,11) 110.2747 estimate D2E/DX2 ! ! A34 A(9,11,12) 109.1856 estimate D2E/DX2 ! ! A35 A(9,11,13) 113.3945 estimate D2E/DX2 ! ! A36 A(12,11,13) 126.3932 estimate D2E/DX2 ! ! D1 D(20,1,2,3) 179.8813 estimate D2E/DX2 ! ! D2 D(20,1,2,19) -0.1325 estimate D2E/DX2 ! ! D3 D(21,1,2,3) -60.1645 estimate D2E/DX2 ! ! D4 D(21,1,2,19) 119.8218 estimate D2E/DX2 ! ! D5 D(22,1,2,3) 59.9254 estimate D2E/DX2 ! ! D6 D(22,1,2,19) -120.0883 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -177.903 estimate D2E/DX2 ! ! D8 D(1,2,3,18) -0.8144 estimate D2E/DX2 ! ! D9 D(19,2,3,4) 2.111 estimate D2E/DX2 ! ! D10 D(19,2,3,18) 179.1996 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,9) -177.9704 estimate D2E/DX2 ! ! D13 D(18,3,4,5) -177.3373 estimate D2E/DX2 ! ! D14 D(18,3,4,9) 4.6922 estimate D2E/DX2 ! ! D15 D(3,4,5,6) -178.9351 estimate D2E/DX2 ! ! D16 D(3,4,5,17) 0.9274 estimate D2E/DX2 ! ! D17 D(9,4,5,6) -1.0652 estimate D2E/DX2 ! ! D18 D(9,4,5,17) 178.7973 estimate D2E/DX2 ! ! D19 D(3,4,9,8) -173.6415 estimate D2E/DX2 ! ! D20 D(3,4,9,10) -59.4383 estimate D2E/DX2 ! ! D21 D(3,4,9,11) 63.9259 estimate D2E/DX2 ! ! D22 D(5,4,9,8) 8.5367 estimate D2E/DX2 ! ! D23 D(5,4,9,10) 122.7398 estimate D2E/DX2 ! ! D24 D(5,4,9,11) -113.896 estimate D2E/DX2 ! ! D25 D(4,5,6,7) -0.312 estimate D2E/DX2 ! ! D26 D(4,5,6,16) 179.5798 estimate D2E/DX2 ! ! D27 D(17,5,6,7) 179.8245 estimate D2E/DX2 ! ! D28 D(17,5,6,16) -0.2837 estimate D2E/DX2 ! ! D29 D(5,6,7,8) -6.9416 estimate D2E/DX2 ! ! D30 D(5,6,7,15) 179.4302 estimate D2E/DX2 ! ! D31 D(16,6,7,8) 173.1661 estimate D2E/DX2 ! ! D32 D(16,6,7,15) -0.4621 estimate D2E/DX2 ! ! D33 D(6,7,8,9) 14.6341 estimate D2E/DX2 ! ! D34 D(6,7,8,14) -150.2799 estimate D2E/DX2 ! ! D35 D(15,7,8,9) -171.6487 estimate D2E/DX2 ! ! D36 D(15,7,8,14) 23.4374 estimate D2E/DX2 ! ! D37 D(7,8,9,4) -14.4147 estimate D2E/DX2 ! ! D38 D(7,8,9,10) -131.2953 estimate D2E/DX2 ! ! D39 D(7,8,9,11) 110.8082 estimate D2E/DX2 ! ! D40 D(14,8,9,4) 150.4655 estimate D2E/DX2 ! ! D41 D(14,8,9,10) 33.5849 estimate D2E/DX2 ! ! D42 D(14,8,9,11) -84.3116 estimate D2E/DX2 ! ! D43 D(4,9,11,12) 153.1065 estimate D2E/DX2 ! ! D44 D(4,9,11,13) 6.4886 estimate D2E/DX2 ! ! D45 D(8,9,11,12) 30.0 estimate D2E/DX2 ! ! D46 D(8,9,11,13) -116.6179 estimate D2E/DX2 ! ! D47 D(10,9,11,12) -84.2841 estimate D2E/DX2 ! ! D48 D(10,9,11,13) 129.0981 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 1.516266 3 7 0 1.241703 0.000000 2.113083 4 6 0 1.470129 -0.042527 3.511488 5 6 0 0.386154 -0.085840 4.302924 6 6 0 0.423681 -0.108962 5.644745 7 6 0 1.563323 -0.097164 6.349710 8 6 0 2.912084 -0.217197 5.616028 9 6 0 2.897833 0.009894 4.034168 10 1 0 3.466059 -0.855313 3.619860 11 7 0 3.617207 1.313897 3.717460 12 8 0 4.476573 1.513927 4.562665 13 8 0 2.893058 2.156030 3.205447 14 1 0 3.770962 -0.680097 6.105916 15 1 0 1.544561 -0.107796 7.452381 16 1 0 -0.530688 -0.137426 6.199401 17 1 0 -0.608070 -0.101551 3.823290 18 1 0 2.106063 -0.012222 1.574548 19 8 0 -1.029737 0.000247 2.144038 20 1 0 -1.038582 -0.002152 -0.402967 21 1 0 0.520597 0.907708 -0.381652 22 1 0 0.524271 -0.905342 -0.382135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516266 0.000000 3 N 2.450908 1.377686 0.000000 4 C 3.807050 2.478708 1.417576 0.000000 5 C 4.321070 2.814595 2.352602 1.342851 0.000000 6 C 5.661672 4.151592 3.626799 2.377026 1.342545 7 C 6.540048 5.080905 4.249927 2.840277 2.361183 8 C 6.329864 5.033433 3.886896 2.557114 2.849880 9 C 4.967097 3.838928 2.536421 1.521277 2.527830 10 H 5.084143 4.143697 2.819520 2.157800 3.247226 11 N 5.350703 4.433482 3.153311 2.547990 3.569556 12 O 6.568835 5.622475 4.330913 3.544888 4.399800 13 O 4.826297 3.983916 2.927234 2.636673 3.537655 14 H 7.208668 5.978927 4.775185 3.525817 3.880830 15 H 7.611522 6.134716 5.348966 3.942136 3.355810 16 H 6.223591 4.715110 4.456259 3.352186 2.107103 17 H 3.872675 2.387974 2.521266 2.102288 1.103982 18 H 2.629611 2.106905 1.018473 2.038888 3.226072 19 O 2.378499 1.206008 2.271651 2.849750 2.583205 20 H 1.114019 2.182226 3.395616 4.649539 4.917549 21 H 1.113828 2.167268 2.750933 4.118385 4.790665 22 H 1.113792 2.167587 2.749630 4.098706 4.758197 6 7 8 9 10 6 C 0.000000 7 C 1.340111 0.000000 8 C 2.490921 1.540082 0.000000 9 C 2.954575 2.674717 1.598140 0.000000 10 H 3.730048 3.412810 2.167664 1.114950 0.000000 11 N 3.992187 3.624674 2.538898 1.522572 2.176659 12 O 4.497843 3.778381 2.560075 2.243623 2.742867 13 O 4.144658 4.090411 3.382819 2.300588 3.093260 14 H 3.426829 2.296283 1.091759 2.351719 2.510805 15 H 2.126951 1.102882 2.292222 3.678230 4.351914 16 H 1.104208 2.099785 3.492760 4.057671 4.810757 17 H 2.093386 3.331330 3.952058 3.514007 4.148260 18 H 4.405255 4.806656 4.126165 2.584012 2.596861 19 O 3.792005 4.941773 5.257371 4.358726 4.808556 20 H 6.222896 7.237235 7.202936 5.931583 6.099410 21 H 6.112321 6.885367 6.554142 5.094781 5.272199 22 H 6.080101 6.859338 6.492545 5.096586 4.967150 11 12 13 14 15 11 N 0.000000 12 O 1.221840 0.000000 13 O 1.223003 2.182168 0.000000 14 H 3.115184 2.773671 4.150548 0.000000 15 H 4.501855 4.424605 4.997979 2.664086 0.000000 16 H 5.046920 5.520737 5.093696 4.336753 2.424355 17 H 4.457315 5.386096 4.211449 4.972023 4.219497 18 H 2.938404 4.108198 2.824980 4.873524 5.905365 19 O 5.078919 6.201647 4.600251 6.261474 5.900609 20 H 6.355019 7.574492 5.756405 8.121383 8.269841 21 H 5.153320 6.361094 4.478187 7.427956 7.965665 22 H 5.594457 6.776769 5.277679 7.258549 7.940825 16 17 18 19 20 16 H 0.000000 17 H 2.377640 0.000000 18 H 5.325166 3.525810 0.000000 19 O 4.088272 1.734375 3.187117 0.000000 20 H 6.623255 4.249290 3.714762 2.547021 0.000000 21 H 6.745944 4.469232 2.680801 3.099376 1.805364 22 H 6.709638 4.428756 2.669895 3.101062 1.805186 21 22 21 H 0.000000 22 H 1.813054 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 -3.744405 -0.964338 0.275641 2 6 0 -2.583767 -0.018569 0.035837 3 7 0 -1.343436 -0.489851 0.406631 4 6 0 -0.134253 0.243661 0.309896 5 6 0 -0.217879 1.490455 -0.181795 6 6 0 0.829988 2.310858 -0.358826 7 6 0 2.090192 1.971807 -0.054151 8 6 0 2.364483 0.644299 0.676834 9 6 0 1.173312 -0.420486 0.714206 10 1 0 1.105497 -0.730480 1.783046 11 7 0 1.549409 -1.610808 -0.157522 12 8 0 2.763874 -1.744743 -0.151992 13 8 0 0.806867 -1.763762 -1.117196 14 1 0 3.222974 0.545329 1.344019 15 1 0 2.921059 2.676453 -0.225858 16 1 0 0.648769 3.316174 -0.778081 17 1 0 -1.214340 1.872779 -0.464055 18 1 0 -1.211808 -1.408236 0.826786 19 8 0 -2.752950 1.072455 -0.449446 20 1 0 -4.708458 -0.509300 -0.047749 21 1 0 -3.593470 -1.906940 -0.298235 22 1 0 -3.820393 -1.208888 1.359593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2891499 0.6080078 0.4501166 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 790.9436462548 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= 1.14D-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 EnCoef did 2 forward-backward iterations EnCoef did 6 forward-backward iterations EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -645.167215517 A.U. after 20 cycles NFock= 20 Conv=0.61D-08 -V/T= 2.0040 ********************************************************************** 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 -- -19.34808 -19.34433 -19.27199 -14.73868 -14.56337 Alpha occ. eigenvalues -- -10.45989 -10.45610 -10.45522 -10.44318 -10.39090 Alpha occ. eigenvalues -- -10.39005 -10.34678 -10.32396 -1.42090 -1.24999 Alpha occ. eigenvalues -- -1.23633 -1.14417 -1.06037 -1.00187 -0.95297 Alpha occ. eigenvalues -- -0.89537 -0.87652 -0.83120 -0.80264 -0.77412 Alpha occ. eigenvalues -- -0.74788 -0.74164 -0.71700 -0.69955 -0.68139 Alpha occ. eigenvalues -- -0.66112 -0.65197 -0.64015 -0.62438 -0.61173 Alpha occ. eigenvalues -- -0.58825 -0.56692 -0.56510 -0.54633 -0.54149 Alpha occ. eigenvalues -- -0.53117 -0.50859 -0.49721 -0.48777 -0.47919 Alpha occ. eigenvalues -- -0.42716 -0.42381 Alpha virt. eigenvalues -- -0.32970 -0.28038 -0.21933 -0.15704 -0.14634 Alpha virt. eigenvalues -- -0.13168 -0.11219 -0.11089 -0.10084 -0.09468 Alpha virt. eigenvalues -- -0.08747 -0.07718 -0.06974 -0.06577 -0.05438 Alpha virt. eigenvalues -- -0.05414 -0.04915 -0.04261 -0.03261 -0.03064 Alpha virt. eigenvalues -- -0.02670 -0.01851 -0.01353 -0.00893 -0.00539 Alpha virt. eigenvalues -- -0.00188 0.00751 0.01435 0.01871 0.02061 Alpha virt. eigenvalues -- 0.02328 0.02733 0.03277 0.03789 0.04340 Alpha virt. eigenvalues -- 0.04968 0.05384 0.06012 0.06569 0.06697 Alpha virt. eigenvalues -- 0.07113 0.07567 0.08189 0.08698 0.09068 Alpha virt. eigenvalues -- 0.09473 0.09986 0.10166 0.10839 0.11527 Alpha virt. eigenvalues -- 0.12157 0.12487 0.13073 0.13380 0.13806 Alpha virt. eigenvalues -- 0.14228 0.14336 0.15217 0.15623 0.16707 Alpha virt. eigenvalues -- 0.16765 0.17662 0.18245 0.18830 0.19603 Alpha virt. eigenvalues -- 0.20626 0.20708 0.22141 0.23160 0.23671 Alpha virt. eigenvalues -- 0.24246 0.25216 0.26512 0.27368 0.28258 Alpha virt. eigenvalues -- 0.29743 0.30678 0.31457 0.31988 0.33564 Alpha virt. eigenvalues -- 0.34048 0.34895 0.36165 0.36706 0.37327 Alpha virt. eigenvalues -- 0.37544 0.38983 0.39860 0.40034 0.40828 Alpha virt. eigenvalues -- 0.41405 0.41567 0.42747 0.43787 0.45243 Alpha virt. eigenvalues -- 0.45852 0.46270 0.48156 0.48281 0.48817 Alpha virt. eigenvalues -- 0.49586 0.50680 0.51145 0.51659 0.52333 Alpha virt. eigenvalues -- 0.53434 0.54154 0.55934 0.57048 0.57257 Alpha virt. eigenvalues -- 0.57546 0.58746 0.59222 0.60667 0.61392 Alpha virt. eigenvalues -- 0.62626 0.62870 0.64368 0.65411 0.65900 Alpha virt. eigenvalues -- 0.67753 0.67884 0.69868 0.71129 0.72609 Alpha virt. eigenvalues -- 0.73381 0.74055 0.75346 0.76657 0.78552 Alpha virt. eigenvalues -- 0.82356 0.82889 0.84932 0.86526 0.87444 Alpha virt. eigenvalues -- 0.88628 0.89365 0.89903 0.92478 0.93209 Alpha virt. eigenvalues -- 0.94143 0.95120 0.95636 0.96491 0.97497 Alpha virt. eigenvalues -- 0.98356 0.98618 1.00156 1.00467 1.02665 Alpha virt. eigenvalues -- 1.04737 1.04896 1.06361 1.07268 1.08837 Alpha virt. eigenvalues -- 1.09669 1.10895 1.11994 1.12634 1.14777 Alpha virt. eigenvalues -- 1.15897 1.16586 1.17254 1.19427 1.20532 Alpha virt. eigenvalues -- 1.21869 1.23782 1.24377 1.26152 1.28918 Alpha virt. eigenvalues -- 1.29637 1.30222 1.31760 1.33768 1.34668 Alpha virt. eigenvalues -- 1.37096 1.38600 1.40935 1.43309 1.44357 Alpha virt. eigenvalues -- 1.45601 1.46972 1.48693 1.50423 1.51905 Alpha virt. eigenvalues -- 1.52329 1.53658 1.56807 1.57869 1.58421 Alpha virt. eigenvalues -- 1.59178 1.62032 1.63401 1.64592 1.67887 Alpha virt. eigenvalues -- 1.69859 1.71372 1.74729 1.75242 1.79303 Alpha virt. eigenvalues -- 1.80782 1.83957 1.85745 1.88094 1.90554 Alpha virt. eigenvalues -- 1.92212 1.94558 1.96973 1.97933 2.01559 Alpha virt. eigenvalues -- 2.06023 2.06798 2.07911 2.10280 2.12600 Alpha virt. eigenvalues -- 2.14627 2.15655 2.18279 2.21128 2.22131 Alpha virt. eigenvalues -- 2.24691 2.29509 2.34885 2.36389 2.39867 Alpha virt. eigenvalues -- 2.40201 2.41632 2.46863 2.48704 2.50571 Alpha virt. eigenvalues -- 2.51651 2.54929 2.55110 2.57093 2.58606 Alpha virt. eigenvalues -- 2.61660 2.64126 2.67205 2.68337 2.68739 Alpha virt. eigenvalues -- 2.71454 2.73330 2.75835 2.76318 2.77358 Alpha virt. eigenvalues -- 2.83967 2.87058 2.91620 2.93811 2.96944 Alpha virt. eigenvalues -- 2.97663 2.99772 3.03188 3.04193 3.06335 Alpha virt. eigenvalues -- 3.08414 3.10977 3.13316 3.14778 3.17069 Alpha virt. eigenvalues -- 3.19303 3.21070 3.24617 3.25336 3.26785 Alpha virt. eigenvalues -- 3.28156 3.28536 3.31746 3.31884 3.33744 Alpha virt. eigenvalues -- 3.35151 3.36930 3.37267 3.39172 3.41603 Alpha virt. eigenvalues -- 3.42484 3.43166 3.44862 3.45666 3.46629 Alpha virt. eigenvalues -- 3.48671 3.51903 3.54088 3.57150 3.57724 Alpha virt. eigenvalues -- 3.59876 3.61090 3.63479 3.64961 3.67197 Alpha virt. eigenvalues -- 3.69418 3.74112 3.75396 3.76491 3.78928 Alpha virt. eigenvalues -- 3.80873 3.86737 3.96411 4.00892 4.03109 Alpha virt. eigenvalues -- 4.06534 4.08570 4.18488 4.21395 4.23543 Alpha virt. eigenvalues -- 4.36407 4.46849 4.52216 4.66244 4.74352 Alpha virt. eigenvalues -- 4.78776 4.79660 4.82346 4.84289 4.86401 Alpha virt. eigenvalues -- 4.89592 4.90540 4.92717 4.94540 4.96478 Alpha virt. eigenvalues -- 4.99498 5.06739 5.14068 5.16327 5.29103 Alpha virt. eigenvalues -- 5.31179 5.57010 5.77085 5.97135 6.14405 Alpha virt. eigenvalues -- 6.59483 6.61470 6.62669 6.66882 6.67685 Alpha virt. eigenvalues -- 6.77567 6.82397 6.85748 6.87026 6.89943 Alpha virt. eigenvalues -- 6.97463 7.04344 7.09914 7.11913 7.15984 Alpha virt. eigenvalues -- 23.48142 23.55858 23.72453 23.80450 23.85558 Alpha virt. eigenvalues -- 23.93977 24.02234 24.05984 35.33911 35.49201 Alpha virt. eigenvalues -- 49.76023 49.79235 49.89066 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.836001 -0.169572 -0.080263 -0.331103 0.226001 0.031294 2 C -0.169572 5.010046 0.331596 0.104200 -0.017878 -0.093269 3 N -0.080263 0.331596 6.618331 -0.267742 0.267962 0.127050 4 C -0.331103 0.104200 -0.267742 14.336135 -4.033292 -2.036694 5 C 0.226001 -0.017878 0.267962 -4.033292 13.170707 -2.740589 6 C 0.031294 -0.093269 0.127050 -2.036694 -2.740589 13.478486 7 C 0.008175 0.011215 -0.003444 -0.765450 0.793505 -0.589614 8 C -0.005251 0.004509 0.047590 0.151766 -0.653375 0.782582 9 C -0.086989 -0.216703 -0.179671 -1.435297 -1.632641 -3.324723 10 H -0.000766 0.002501 0.003361 -0.058173 -0.059609 0.043246 11 N -0.001431 0.025144 0.054410 0.048936 -0.211486 0.001785 12 O 0.000689 -0.000687 -0.010987 0.039367 0.131210 0.025369 13 O -0.003074 -0.015575 -0.034073 0.235440 -0.054162 0.002918 14 H 0.000096 0.000314 -0.000317 -0.005959 0.006966 0.002542 15 H -0.000012 -0.000310 0.000200 -0.005331 0.015144 -0.046779 16 H 0.000220 0.001439 -0.000225 0.026815 -0.147621 0.520897 17 H 0.012803 -0.002227 0.000767 -0.220760 0.581870 -0.036261 18 H 0.010861 -0.003565 0.380581 -0.124369 0.062327 0.011859 19 O 0.062361 0.387091 0.045441 -0.520835 0.237350 0.191707 20 H 0.440023 -0.059019 -0.001196 -0.000728 -0.000552 0.000451 21 H 0.360145 -0.009570 0.012141 -0.002781 0.001422 -0.000064 22 H 0.367307 -0.010241 0.010765 -0.006112 0.009624 -0.000825 7 8 9 10 11 12 1 C 0.008175 -0.005251 -0.086989 -0.000766 -0.001431 0.000689 2 C 0.011215 0.004509 -0.216703 0.002501 0.025144 -0.000687 3 N -0.003444 0.047590 -0.179671 0.003361 0.054410 -0.010987 4 C -0.765450 0.151766 -1.435297 -0.058173 0.048936 0.039367 5 C 0.793505 -0.653375 -1.632641 -0.059609 -0.211486 0.131210 6 C -0.589614 0.782582 -3.324723 0.043246 0.001785 0.025369 7 C 5.649844 -0.009016 0.666911 -0.016553 0.041775 -0.060924 8 C -0.009016 5.863555 -0.725931 0.007158 0.164684 0.026550 9 C 0.666911 -0.725931 13.645105 0.410718 -0.280415 -0.091907 10 H -0.016553 0.007158 0.410718 0.479468 -0.006004 -0.006604 11 N 0.041775 0.164684 -0.280415 -0.006004 6.604347 0.145217 12 O -0.060924 0.026550 -0.091907 -0.006604 0.145217 7.893675 13 O 0.009014 -0.055768 -0.054302 -0.001124 0.313301 -0.038299 14 H -0.027910 0.397646 -0.014990 -0.003291 0.001987 -0.007447 15 H 0.417200 -0.042136 0.013235 -0.000160 -0.001030 -0.000152 16 H -0.060670 0.016382 -0.014639 0.000063 0.000513 -0.000010 17 H 0.033175 -0.008953 -0.009762 -0.000158 -0.001280 0.000146 18 H -0.000284 -0.000095 -0.020194 0.002055 0.006811 0.000201 19 O -0.002275 0.005762 -0.075659 0.000003 0.002462 -0.000255 20 H -0.000050 0.000043 0.000280 0.000000 0.000006 0.000000 21 H 0.000077 -0.000366 0.004125 0.000001 -0.000076 0.000007 22 H 0.000022 0.000169 -0.007963 -0.000002 0.000088 -0.000002 13 14 15 16 17 18 1 C -0.003074 0.000096 -0.000012 0.000220 0.012803 0.010861 2 C -0.015575 0.000314 -0.000310 0.001439 -0.002227 -0.003565 3 N -0.034073 -0.000317 0.000200 -0.000225 0.000767 0.380581 4 C 0.235440 -0.005959 -0.005331 0.026815 -0.220760 -0.124369 5 C -0.054162 0.006966 0.015144 -0.147621 0.581870 0.062327 6 C 0.002918 0.002542 -0.046779 0.520897 -0.036261 0.011859 7 C 0.009014 -0.027910 0.417200 -0.060670 0.033175 -0.000284 8 C -0.055768 0.397646 -0.042136 0.016382 -0.008953 -0.000095 9 C -0.054302 -0.014990 0.013235 -0.014639 -0.009762 -0.020194 10 H -0.001124 -0.003291 -0.000160 0.000063 -0.000158 0.002055 11 N 0.313301 0.001987 -0.001030 0.000513 -0.001280 0.006811 12 O -0.038299 -0.007447 -0.000152 -0.000010 0.000146 0.000201 13 O 7.792496 -0.000828 0.000092 -0.000072 0.000710 -0.002773 14 H -0.000828 0.450125 -0.001304 -0.000174 0.000038 -0.000004 15 H 0.000092 -0.001304 0.494396 -0.005725 -0.000245 -0.000003 16 H -0.000072 -0.000174 -0.005725 0.504749 -0.005413 0.000023 17 H 0.000710 0.000038 -0.000245 -0.005413 0.453213 0.000062 18 H -0.002773 -0.000004 -0.000003 0.000023 0.000062 0.388152 19 O -0.001744 -0.000009 0.000030 0.000585 0.000342 0.003673 20 H -0.000005 0.000000 -0.000000 -0.000000 0.000086 -0.000234 21 H -0.000118 -0.000000 -0.000000 -0.000000 -0.000040 -0.000395 22 H 0.000085 0.000000 -0.000000 -0.000000 -0.000046 0.002434 19 20 21 22 1 C 0.062361 0.440023 0.360145 0.367307 2 C 0.387091 -0.059019 -0.009570 -0.010241 3 N 0.045441 -0.001196 0.012141 0.010765 4 C -0.520835 -0.000728 -0.002781 -0.006112 5 C 0.237350 -0.000552 0.001422 0.009624 6 C 0.191707 0.000451 -0.000064 -0.000825 7 C -0.002275 -0.000050 0.000077 0.000022 8 C 0.005762 0.000043 -0.000366 0.000169 9 C -0.075659 0.000280 0.004125 -0.007963 10 H 0.000003 0.000000 0.000001 -0.000002 11 N 0.002462 0.000006 -0.000076 0.000088 12 O -0.000255 0.000000 0.000007 -0.000002 13 O -0.001744 -0.000005 -0.000118 0.000085 14 H -0.000009 0.000000 -0.000000 0.000000 15 H 0.000030 -0.000000 -0.000000 -0.000000 16 H 0.000585 -0.000000 -0.000000 -0.000000 17 H 0.000342 0.000086 -0.000040 -0.000046 18 H 0.003673 -0.000234 -0.000395 0.002434 19 O 8.017200 0.003848 -0.000063 -0.000897 20 H 0.003848 0.463129 -0.017794 -0.018464 21 H -0.000063 -0.017794 0.507347 -0.026324 22 H -0.000897 -0.018464 -0.026324 0.514370 Mulliken charges: 1 1 C -0.677512 2 C 0.720559 3 N -0.322276 4 C 0.871968 5 C 0.047119 6 C -0.351366 7 C -0.094722 8 C 0.032495 9 C -0.568587 10 H 0.203871 11 N 0.090256 12 O -0.045156 13 O -0.092141 14 H 0.202520 15 H 0.162892 16 H 0.162865 17 H 0.201934 18 H 0.282878 19 O -0.356116 20 H 0.190178 21 H 0.172326 22 H 0.166014 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148995 2 C 0.720559 3 N -0.039398 4 C 0.871968 5 C 0.249054 6 C -0.188501 7 C 0.068170 8 C 0.235015 9 C -0.364716 11 N 0.090256 12 O -0.045156 13 O -0.092141 19 O -0.356116 Electronic spatial extent (au): = 2424.6174 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0115 Y= 1.6574 Z= 4.0662 Tot= 4.5060 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1471 YY= -57.8537 ZZ= -69.3416 XY= 17.7896 XZ= 1.5117 YZ= -6.7428 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.9671 YY= 1.2604 ZZ= -10.2275 XY= 17.7896 XZ= 1.5117 YZ= -6.7428 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.9209 YYY= 22.4854 ZZZ= 4.1896 XYY= 11.2930 XXY= -5.0915 XXZ= 20.0219 XZZ= 4.0447 YZZ= -5.4840 YYZ= -4.2108 XYZ= -4.2961 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1679.0339 YYYY= -762.2842 ZZZZ= -183.6630 XXXY= 147.8741 XXXZ= 9.8138 YYYX= 40.2405 YYYZ= -41.8869 ZZZX= 6.5191 ZZZY= -6.5336 XXYY= -451.7855 XXZZ= -344.2858 YYZZ= -181.1265 XXYZ= 0.2490 YYXZ= -7.6137 ZZXY= -2.7075 N-N= 7.909436462548D+02 E-N=-3.073393115736D+03 KE= 6.426109750085D+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 0.004473482 -0.000223669 -0.011209423 2 6 -0.029483259 0.001807116 -0.037744131 3 7 0.051199819 -0.003062680 0.060014787 4 6 0.006952501 0.008500804 -0.064225613 5 6 -0.050101664 -0.006087573 -0.018242212 6 6 -0.041910377 0.009028100 0.021146900 7 6 0.142077128 -0.012955850 0.004465221 8 6 -0.094374818 0.007591683 0.016567284 9 6 -0.013063042 -0.058789362 0.023653177 10 1 -0.002875342 0.011268034 0.001962671 11 7 -0.048138137 0.024410270 0.069636056 12 8 0.028200166 0.004813788 -0.027309955 13 8 0.024698556 0.000181086 -0.025958722 14 1 0.000046209 0.015384251 -0.002859625 15 1 0.006247405 -0.004079844 -0.013377646 16 1 0.009543422 0.000006534 -0.006174738 17 1 0.019255701 -0.000528518 0.008041933 18 1 -0.011865053 0.001963303 -0.008304519 19 8 -0.007557370 0.000796570 -0.007122722 20 1 0.014568441 -0.000019906 0.011079142 21 1 -0.003901487 -0.011207396 0.003161067 22 1 -0.003992279 0.011203261 0.002801070 ------------------------------------------------------------------- Cartesian Forces: Max 0.142077128 RMS 0.031294318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108960396 RMS 0.021490659 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 0.00285 0.00551 0.00555 0.01137 Eigenvalues --- 0.01387 0.01459 0.01503 0.01593 0.01751 Eigenvalues --- 0.01987 0.02622 0.02710 0.02847 0.02866 Eigenvalues --- 0.05088 0.05629 0.06758 0.07173 0.07277 Eigenvalues --- 0.14746 0.15910 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.19919 Eigenvalues --- 0.21895 0.22003 0.22877 0.23741 0.24984 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.28101 Eigenvalues --- 0.29756 0.30120 0.30729 0.32081 0.32178 Eigenvalues --- 0.32198 0.32202 0.33221 0.33246 0.33365 Eigenvalues --- 0.34610 0.42828 0.44583 0.49528 0.53263 Eigenvalues --- 0.54176 0.56806 0.94065 0.94573 1.01861 RFO step: Lambda=-1.33775794D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.579 Iteration 1 RMS(Cart)= 0.17180101 RMS(Int)= 0.00794478 Iteration 2 RMS(Cart)= 0.01491236 RMS(Int)= 0.00182647 Iteration 3 RMS(Cart)= 0.00006799 RMS(Int)= 0.00182625 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00182625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86533 -0.00583 0.00000 -0.00765 -0.00765 2.85768 R2 2.10519 -0.01759 0.00000 -0.02234 -0.02234 2.08285 R3 2.10483 -0.01204 0.00000 -0.01528 -0.01528 2.08955 R4 2.10476 -0.01195 0.00000 -0.01516 -0.01516 2.08960 R5 2.60345 0.04024 0.00000 0.03701 0.03701 2.64046 R6 2.27902 0.00274 0.00000 0.00138 0.00138 2.28040 R7 2.67883 -0.01463 0.00000 -0.01506 -0.01506 2.66377 R8 1.92463 -0.00570 0.00000 -0.00569 -0.00569 1.91894 R9 2.53762 0.03518 0.00000 0.03077 0.03091 2.56853 R10 2.87480 -0.00103 0.00000 -0.00458 -0.00428 2.87052 R11 2.53704 0.04962 0.00000 0.04484 0.04468 2.58172 R12 2.08622 -0.02083 0.00000 -0.02584 -0.02584 2.06038 R13 2.53244 0.05904 0.00000 0.05101 0.05071 2.58315 R14 2.08665 -0.01135 0.00000 -0.01409 -0.01409 2.07256 R15 2.91033 -0.10896 0.00000 -0.15259 -0.15277 2.75756 R16 2.08415 -0.01344 0.00000 -0.01664 -0.01664 2.06751 R17 3.02005 -0.03093 0.00000 -0.05492 -0.05477 2.96528 R18 2.06313 -0.00777 0.00000 -0.00937 -0.00937 2.05376 R19 2.10695 -0.01094 0.00000 -0.01392 -0.01392 2.09303 R20 2.87724 0.02403 0.00000 0.03196 0.03196 2.90920 R21 2.30894 0.00173 0.00000 0.00093 0.00093 2.30987 R22 2.31114 -0.00363 0.00000 -0.00196 -0.00196 2.30919 A1 1.94091 -0.00787 0.00000 -0.01550 -0.01549 1.92542 A2 1.92053 0.00228 0.00000 0.00447 0.00447 1.92500 A3 1.92100 0.00291 0.00000 0.00575 0.00575 1.92675 A4 1.88954 0.00281 0.00000 0.00549 0.00550 1.89504 A5 1.88931 0.00258 0.00000 0.00513 0.00514 1.89446 A6 1.90166 -0.00266 0.00000 -0.00523 -0.00524 1.89641 A7 2.01884 -0.02193 0.00000 -0.03307 -0.03307 1.98577 A8 2.11828 -0.00045 0.00000 -0.00067 -0.00067 2.11760 A9 2.14607 0.02238 0.00000 0.03374 0.03374 2.17981 A10 2.18044 0.06273 0.00000 0.10261 0.10260 2.28304 A11 2.13631 -0.04412 0.00000 -0.07639 -0.07640 2.05991 A12 1.96546 -0.01849 0.00000 -0.02589 -0.02590 1.93957 A13 2.04013 0.06779 0.00000 0.10395 0.10371 2.14385 A14 2.08188 -0.04367 0.00000 -0.06411 -0.06434 2.01755 A15 2.16058 -0.02410 0.00000 -0.03983 -0.03937 2.12121 A16 2.17371 -0.02370 0.00000 -0.03072 -0.03072 2.14299 A17 2.06164 0.01071 0.00000 0.01310 0.01310 2.07474 A18 2.04784 0.01300 0.00000 0.01762 0.01761 2.06545 A19 2.15242 -0.00011 0.00000 0.00990 0.00946 2.16188 A20 2.06954 -0.00051 0.00000 -0.00606 -0.00584 2.06370 A21 2.06122 0.00062 0.00000 -0.00383 -0.00362 2.05760 A22 2.08687 -0.00101 0.00000 -0.00190 -0.00241 2.08446 A23 2.10761 0.00736 0.00000 0.01436 0.01461 2.12221 A24 2.08340 -0.00607 0.00000 -0.01184 -0.01160 2.07180 A25 2.04054 0.02242 0.00000 0.02384 0.02385 2.06439 A26 2.10394 -0.00691 0.00000 -0.00372 -0.00383 2.10011 A27 2.10762 -0.01398 0.00000 -0.01596 -0.01604 2.09158 A28 1.92149 0.02806 0.00000 0.04226 0.04262 1.96411 A29 1.90063 -0.00439 0.00000 -0.00207 -0.00234 1.89829 A30 1.98390 -0.00784 0.00000 -0.01193 -0.01210 1.97180 A31 1.82657 -0.00237 0.00000 -0.00050 -0.00097 1.82560 A32 1.90009 -0.01406 0.00000 -0.01764 -0.01762 1.88247 A33 1.92466 0.00132 0.00000 -0.00885 -0.00890 1.91576 A34 1.90565 0.03811 0.00000 0.08066 0.07037 1.97602 A35 1.97911 0.03030 0.00000 0.06842 0.05820 2.03731 A36 2.20598 -0.02188 0.00000 -0.00319 -0.01451 2.19147 D1 3.13952 0.00018 0.00000 0.00065 0.00065 3.14017 D2 -0.00231 -0.00010 0.00000 -0.00045 -0.00045 -0.00276 D3 -1.05007 0.00011 0.00000 0.00047 0.00046 -1.04961 D4 2.09128 -0.00016 0.00000 -0.00063 -0.00063 2.09065 D5 1.04590 0.00011 0.00000 0.00046 0.00046 1.04636 D6 -2.09594 -0.00017 0.00000 -0.00065 -0.00063 -2.09657 D7 -3.10499 -0.00095 0.00000 -0.00299 -0.00290 -3.10789 D8 -0.01421 0.00148 0.00000 0.00493 0.00483 -0.00939 D9 0.03684 -0.00066 0.00000 -0.00186 -0.00175 0.03509 D10 3.12762 0.00176 0.00000 0.00606 0.00597 3.13359 D11 0.00000 0.00090 0.00000 0.00344 0.00348 0.00348 D12 -3.10617 0.00088 0.00000 0.00401 0.00418 -3.10199 D13 -3.09512 -0.00037 0.00000 -0.00205 -0.00222 -3.09734 D14 0.08189 -0.00040 0.00000 -0.00148 -0.00151 0.08038 D15 -3.12301 0.00172 0.00000 0.00524 0.00543 -3.11758 D16 0.01619 0.00172 0.00000 0.00412 0.00418 0.02037 D17 -0.01859 0.00144 0.00000 0.00429 0.00438 -0.01422 D18 3.12060 0.00144 0.00000 0.00317 0.00313 3.12373 D19 -3.03062 -0.00457 0.00000 -0.00929 -0.00919 -3.03981 D20 -1.03739 0.00530 0.00000 0.01177 0.01196 -1.02543 D21 1.11572 -0.00176 0.00000 -0.00957 -0.00945 1.10626 D22 0.14899 -0.00652 0.00000 -0.01169 -0.01159 0.13740 D23 2.14221 0.00335 0.00000 0.00937 0.00956 2.15178 D24 -1.98786 -0.00371 0.00000 -0.01198 -0.01186 -1.99971 D25 -0.00544 0.00058 0.00000 -0.00241 -0.00252 -0.00796 D26 3.13426 0.00103 0.00000 0.00191 0.00179 3.13605 D27 3.13853 0.00058 0.00000 -0.00129 -0.00127 3.13726 D28 -0.00495 0.00103 0.00000 0.00303 0.00303 -0.00192 D29 -0.12115 0.00244 0.00000 0.00868 0.00859 -0.11256 D30 3.13165 -0.00002 0.00000 0.00294 0.00292 3.13457 D31 3.02232 0.00200 0.00000 0.00439 0.00430 3.02662 D32 -0.00807 -0.00046 0.00000 -0.00135 -0.00137 -0.00944 D33 0.25541 -0.00500 0.00000 -0.01437 -0.01424 0.24117 D34 -2.62288 -0.00933 0.00000 -0.02931 -0.02918 -2.65206 D35 -2.99584 -0.00172 0.00000 -0.00704 -0.00707 -3.00291 D36 0.40906 -0.00605 0.00000 -0.02197 -0.02201 0.38705 D37 -0.25158 0.00065 0.00000 0.00663 0.00701 -0.24457 D38 -2.29154 -0.00636 0.00000 -0.01091 -0.01081 -2.30235 D39 1.93397 0.00006 0.00000 0.00802 0.00814 1.94211 D40 2.62612 0.00614 0.00000 0.02357 0.02379 2.64991 D41 0.58617 -0.00088 0.00000 0.00603 0.00596 0.59213 D42 -1.47151 0.00555 0.00000 0.02496 0.02492 -1.44660 D43 2.67221 0.03745 0.00000 0.11611 0.11769 2.78990 D44 0.11325 -0.01477 0.00000 -0.07271 -0.07404 0.03920 D45 0.52360 0.01708 0.00000 0.08289 0.08420 0.60779 D46 -2.03537 -0.03514 0.00000 -0.10594 -0.10753 -2.14290 D47 -1.47103 0.02707 0.00000 0.09815 0.09962 -1.37142 D48 2.25319 -0.02515 0.00000 -0.09068 -0.09211 2.16107 Item Value Threshold Converged? Maximum Force 0.108960 0.000450 NO RMS Force 0.021491 0.000300 NO Maximum Displacement 0.508595 0.001800 NO RMS Displacement 0.176407 0.001200 NO Predicted change in Energy=-6.502441D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179008 0.025451 -0.074544 2 6 0 -0.060565 0.016663 1.418552 3 7 0 1.112572 -0.007379 2.177196 4 6 0 1.306464 -0.057864 3.572490 5 6 0 0.276637 -0.097582 4.458676 6 6 0 0.465314 -0.118933 5.811606 7 6 0 1.694543 -0.111845 6.409503 8 6 0 2.893514 -0.222683 5.585146 9 6 0 2.752399 -0.015952 4.036080 10 1 0 3.294653 -0.872316 3.589604 11 7 0 3.463389 1.299142 3.668608 12 8 0 4.457434 1.515185 4.346320 13 8 0 2.790805 2.148038 3.102734 14 1 0 3.800096 -0.663256 5.991526 15 1 0 1.802469 -0.123112 7.498187 16 1 0 -0.419814 -0.145548 6.458679 17 1 0 -0.745094 -0.109710 4.078302 18 1 0 1.999751 -0.025104 1.683473 19 8 0 -1.177592 0.031131 1.874901 20 1 0 -0.780822 0.042988 -0.616078 21 1 0 0.763162 0.918563 -0.363985 22 1 0 0.738859 -0.877763 -0.380312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512219 0.000000 3 N 2.437816 1.397272 0.000000 4 C 3.818239 2.552209 1.409606 0.000000 5 C 4.535940 3.060901 2.431477 1.359208 0.000000 6 C 5.894877 4.426496 3.693282 2.392677 1.366190 7 C 6.660222 5.292118 4.273410 2.863942 2.411718 8 C 6.281895 5.113157 3.851264 2.568400 2.851776 9 C 4.849875 3.842562 2.478822 1.519014 2.512896 10 H 4.892771 4.094049 2.739432 2.148610 3.234798 11 N 5.140101 4.373300 3.075329 2.550104 3.567973 12 O 6.329950 5.588355 4.267482 3.605817 4.482489 13 O 4.628386 3.938215 2.884252 2.699990 3.633515 14 H 7.098154 6.023212 4.711908 3.526533 3.883861 15 H 7.746221 6.360219 5.366777 3.957445 3.401093 16 H 6.562837 5.055518 4.549550 3.364195 2.118338 17 H 4.256567 2.749331 2.660001 2.113628 1.090306 18 H 2.531459 2.077698 1.015461 2.012487 3.267434 19 O 2.375022 1.206737 2.310351 3.010027 2.967701 20 H 1.102198 2.158514 3.374886 4.680922 5.185665 21 H 1.105741 2.160876 2.727096 4.091995 4.952506 22 H 1.105768 2.162172 2.727284 4.076648 4.923225 6 7 8 9 10 6 C 0.000000 7 C 1.366943 0.000000 8 C 2.440943 1.459240 0.000000 9 C 2.897216 2.600268 1.569158 0.000000 10 H 3.675601 3.330240 2.136615 1.107583 0.000000 11 N 3.948649 3.554182 2.512733 1.539484 2.179436 12 O 4.555703 3.812810 2.645888 2.312525 2.761312 13 O 4.229073 4.152540 3.434128 2.357002 3.100555 14 H 3.383700 2.216328 1.086802 2.310939 2.463414 15 H 2.152337 1.094078 2.204545 3.591662 4.250287 16 H 1.096751 2.115197 3.427411 3.993585 4.749426 17 H 2.114123 3.374364 3.939900 3.499005 4.140043 18 H 4.405086 4.736669 4.007605 2.470086 2.455173 19 O 4.268409 5.369564 5.514005 4.485281 4.874157 20 H 6.549367 7.450517 7.212940 5.842063 5.927482 21 H 6.269214 6.914431 6.421293 4.918430 5.024595 22 H 6.244238 6.899388 6.376391 4.929664 4.721478 11 12 13 14 15 11 N 0.000000 12 O 1.222331 0.000000 13 O 1.221969 2.173628 0.000000 14 H 3.059465 2.807918 4.155377 0.000000 15 H 4.409891 4.434763 5.045289 2.559745 0.000000 16 H 4.995086 5.568451 5.179863 4.277135 2.453491 17 H 4.456910 5.456961 4.307174 4.962418 4.264489 18 H 2.799397 3.937442 2.713414 4.712515 5.818885 19 O 5.134583 6.329601 4.662301 6.496627 6.365996 20 H 6.160340 7.364244 5.569320 8.071185 8.517175 21 H 4.868046 6.015860 4.200129 7.219255 7.998687 22 H 5.343757 6.472639 5.049512 7.072306 7.985707 16 17 18 19 20 16 H 0.000000 17 H 2.402767 0.000000 18 H 5.354567 3.643698 0.000000 19 O 4.649352 2.249859 3.183601 0.000000 20 H 7.086471 4.696999 3.608900 2.522409 0.000000 21 H 7.005748 4.802718 2.571331 3.093004 1.792783 22 H 6.974989 4.761435 2.564389 3.095943 1.792427 21 22 21 H 0.000000 22 H 1.796565 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 -3.692627 -0.943439 0.360969 2 6 0 -2.641900 0.094955 0.037680 3 7 0 -1.342625 -0.295129 0.372476 4 6 0 -0.117336 0.393305 0.264246 5 6 0 -0.023132 1.657542 -0.225935 6 6 0 1.168086 2.313739 -0.355859 7 6 0 2.375182 1.778339 -0.002590 8 6 0 2.415737 0.488189 0.678035 9 6 0 1.114265 -0.388355 0.688004 10 1 0 0.993928 -0.697424 1.744761 11 7 0 1.372018 -1.626163 -0.190293 12 8 0 2.524231 -2.029480 -0.128376 13 8 0 0.605117 -1.806639 -1.124370 14 1 0 3.234224 0.248611 1.351696 15 1 0 3.308308 2.335420 -0.128856 16 1 0 1.158189 3.331091 -0.765445 17 1 0 -0.933879 2.172466 -0.532791 18 1 0 -1.213315 -1.207800 0.798469 19 8 0 -2.937617 1.151553 -0.464683 20 1 0 -4.692585 -0.577647 0.076150 21 1 0 -3.489430 -1.879534 -0.191389 22 1 0 -3.694693 -1.165266 1.444256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2387445 0.6015200 0.4405391 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 784.9836138135 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= 1.58D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384845/Gau-25789.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999489 0.001745 -0.003054 0.031780 Ang= 3.66 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) = -645.218065207 A.U. after 17 cycles NFock= 17 Conv=0.18D-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 0.006086820 -0.000212695 -0.006940449 2 6 -0.030649614 0.002403637 -0.029396093 3 7 0.034747887 -0.005239343 0.061456783 4 6 0.005419366 0.009631812 -0.057185686 5 6 -0.036174090 -0.003629888 -0.010679527 6 6 -0.030275349 0.010003731 0.007295116 7 6 0.102206233 -0.009757394 -0.015976031 8 6 -0.070017863 0.002835296 0.017182870 9 6 -0.006373683 -0.039058247 0.025846662 10 1 0.000094997 0.009777519 -0.001256974 11 7 -0.015446473 0.036728095 0.046556591 12 8 0.005580883 -0.010090699 -0.022603573 13 8 0.012680672 -0.013969649 -0.015246967 14 1 0.003073985 0.014925373 -0.001961975 15 1 0.000046101 -0.004805715 -0.008066560 16 1 0.005091757 -0.000084987 -0.005359159 17 1 0.006626860 -0.000659131 -0.000803820 18 1 -0.007343017 0.001943300 -0.008003440 19 8 0.012022135 -0.000633386 0.014268168 20 1 0.007435594 -0.000210274 0.008439171 21 1 -0.002497217 -0.006823068 0.001301358 22 1 -0.002335984 0.006925713 0.001133532 ------------------------------------------------------------------- Cartesian Forces: Max 0.102206233 RMS 0.023758704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075121689 RMS 0.012247555 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= -5.08D-02 DEPred=-6.50D-02 R= 7.82D-01 TightC=F SS= 1.41D+00 RLast= 3.84D-01 DXNew= 5.0454D-01 1.1509D+00 Trust test= 7.82D-01 RLast= 3.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.591 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.29269580 RMS(Int)= 0.03032663 Iteration 2 RMS(Cart)= 0.07754806 RMS(Int)= 0.00853214 Iteration 3 RMS(Cart)= 0.00244709 RMS(Int)= 0.00844753 Iteration 4 RMS(Cart)= 0.00001472 RMS(Int)= 0.00844752 Iteration 5 RMS(Cart)= 0.00000042 RMS(Int)= 0.00844752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85768 -0.00251 -0.01530 0.00000 -0.01530 2.84238 R2 2.08285 -0.01062 -0.04468 0.00000 -0.04468 2.03818 R3 2.08955 -0.00717 -0.03057 0.00000 -0.03057 2.05898 R4 2.08960 -0.00715 -0.03033 0.00000 -0.03033 2.05927 R5 2.64046 0.01445 0.07403 0.00000 0.07403 2.71449 R6 2.28040 -0.00574 0.00276 0.00000 0.00276 2.28316 R7 2.66377 -0.04430 -0.03012 0.00000 -0.03012 2.63365 R8 1.91894 -0.00256 -0.01138 0.00000 -0.01138 1.90756 R9 2.56853 0.01595 0.06182 0.00000 0.06258 2.63111 R10 2.87052 -0.00319 -0.00855 0.00000 -0.00665 2.86387 R11 2.58172 0.01820 0.08937 0.00000 0.08821 2.66994 R12 2.06038 -0.00592 -0.05169 0.00000 -0.05169 2.00869 R13 2.58315 0.04069 0.10141 0.00000 0.09950 2.68265 R14 2.07256 -0.00727 -0.02818 0.00000 -0.02818 2.04438 R15 2.75756 -0.07512 -0.30554 0.00000 -0.30647 2.45109 R16 2.06751 -0.00797 -0.03327 0.00000 -0.03327 2.03423 R17 2.96528 -0.02480 -0.10954 0.00000 -0.10847 2.85680 R18 2.05376 -0.00422 -0.01873 0.00000 -0.01873 2.03502 R19 2.09303 -0.00701 -0.02784 0.00000 -0.02784 2.06519 R20 2.90920 0.01004 0.06392 0.00000 0.06392 2.97312 R21 2.30987 -0.00978 0.00186 0.00000 0.00186 2.31173 R22 2.30919 -0.00962 -0.00391 0.00000 -0.00391 2.30528 A1 1.92542 -0.00574 -0.03098 0.00000 -0.03090 1.89453 A2 1.92500 0.00172 0.00893 0.00000 0.00892 1.93392 A3 1.92675 0.00225 0.01150 0.00000 0.01151 1.93827 A4 1.89504 0.00199 0.01100 0.00000 0.01106 1.90610 A5 1.89446 0.00181 0.01028 0.00000 0.01038 1.90484 A6 1.89641 -0.00196 -0.01049 0.00000 -0.01056 1.88586 A7 1.98577 0.00116 -0.06613 0.00000 -0.06613 1.91964 A8 2.11760 0.01967 -0.00134 0.00000 -0.00134 2.11626 A9 2.17981 -0.02083 0.06748 0.00000 0.06747 2.24728 A10 2.28304 -0.01434 0.20520 0.00000 0.20514 2.48818 A11 2.05991 -0.00300 -0.15280 0.00000 -0.15288 1.90703 A12 1.93957 0.01737 -0.05179 0.00000 -0.05184 1.88772 A13 2.14385 0.00199 0.20743 0.00000 0.20591 2.34976 A14 2.01755 0.00302 -0.12868 0.00000 -0.13009 1.88745 A15 2.12121 -0.00501 -0.07874 0.00000 -0.07579 2.04542 A16 2.14299 -0.01868 -0.06144 0.00000 -0.06158 2.08142 A17 2.07474 0.00620 0.02620 0.00000 0.02627 2.10100 A18 2.06545 0.01247 0.03523 0.00000 0.03529 2.10075 A19 2.16188 -0.00343 0.01891 0.00000 0.01606 2.17794 A20 2.06370 0.00035 -0.01168 0.00000 -0.01027 2.05343 A21 2.05760 0.00308 -0.00723 0.00000 -0.00583 2.05177 A22 2.08446 0.00349 -0.00482 0.00000 -0.00776 2.07670 A23 2.12221 -0.00036 0.02921 0.00000 0.03061 2.15282 A24 2.07180 -0.00295 -0.02321 0.00000 -0.02183 2.04997 A25 2.06439 0.01307 0.04770 0.00000 0.04783 2.11222 A26 2.10011 -0.00223 -0.00765 0.00000 -0.00830 2.09182 A27 2.09158 -0.00970 -0.03207 0.00000 -0.03253 2.05905 A28 1.96411 0.01169 0.08524 0.00000 0.08738 2.05149 A29 1.89829 -0.00001 -0.00467 0.00000 -0.00644 1.89185 A30 1.97180 -0.00366 -0.02421 0.00000 -0.02517 1.94662 A31 1.82560 0.00107 -0.00195 0.00000 -0.00479 1.82081 A32 1.88247 -0.00609 -0.03524 0.00000 -0.03513 1.84734 A33 1.91576 -0.00287 -0.01780 0.00000 -0.01818 1.89757 A34 1.97602 0.00820 0.14074 0.00000 0.09082 2.06684 A35 2.03731 0.00503 0.11641 0.00000 0.06649 2.10380 A36 2.19147 0.00015 -0.02902 0.00000 -0.07894 2.11253 D1 3.14017 -0.00001 0.00129 0.00000 0.00124 3.14140 D2 -0.00276 0.00008 -0.00089 0.00000 -0.00087 -0.00363 D3 -1.04961 -0.00012 0.00091 0.00000 0.00083 -1.04879 D4 2.09065 -0.00002 -0.00127 0.00000 -0.00128 2.08937 D5 1.04636 -0.00002 0.00092 0.00000 0.00095 1.04731 D6 -2.09657 0.00008 -0.00126 0.00000 -0.00115 -2.09772 D7 -3.10789 -0.00087 -0.00579 0.00000 -0.00536 -3.11325 D8 -0.00939 0.00066 0.00965 0.00000 0.00912 -0.00026 D9 0.03509 -0.00100 -0.00351 0.00000 -0.00298 0.03211 D10 3.13359 0.00052 0.01194 0.00000 0.01151 -3.13808 D11 0.00348 0.00041 0.00696 0.00000 0.00709 0.01056 D12 -3.10199 0.00040 0.00836 0.00000 0.00920 -3.09279 D13 -3.09734 -0.00069 -0.00443 0.00000 -0.00527 -3.10261 D14 0.08038 -0.00070 -0.00303 0.00000 -0.00316 0.07722 D15 -3.11758 0.00065 0.01085 0.00000 0.01189 -3.10569 D16 0.02037 0.00069 0.00836 0.00000 0.00867 0.02903 D17 -0.01422 0.00083 0.00875 0.00000 0.00926 -0.00495 D18 3.12373 0.00087 0.00626 0.00000 0.00604 3.12977 D19 -3.03981 -0.00389 -0.01838 0.00000 -0.01772 -3.05753 D20 -1.02543 0.00411 0.02393 0.00000 0.02515 -1.00029 D21 1.10626 -0.00199 -0.01891 0.00000 -0.01806 1.08821 D22 0.13740 -0.00406 -0.02318 0.00000 -0.02275 0.11466 D23 2.15178 0.00395 0.01912 0.00000 0.02012 2.17190 D24 -1.99971 -0.00215 -0.02371 0.00000 -0.02308 -2.02279 D25 -0.00796 -0.00055 -0.00504 0.00000 -0.00576 -0.01372 D26 3.13605 0.00076 0.00358 0.00000 0.00288 3.13893 D27 3.13726 -0.00058 -0.00255 0.00000 -0.00252 3.13474 D28 -0.00192 0.00073 0.00607 0.00000 0.00612 0.00420 D29 -0.11256 0.00266 0.01718 0.00000 0.01665 -0.09592 D30 3.13457 0.00096 0.00585 0.00000 0.00581 3.14038 D31 3.02662 0.00135 0.00860 0.00000 0.00801 3.03463 D32 -0.00944 -0.00035 -0.00274 0.00000 -0.00282 -0.01226 D33 0.24117 -0.00394 -0.02848 0.00000 -0.02757 0.21360 D34 -2.65206 -0.00768 -0.05836 0.00000 -0.05750 -2.70956 D35 -3.00291 -0.00214 -0.01414 0.00000 -0.01423 -3.01713 D36 0.38705 -0.00588 -0.04401 0.00000 -0.04416 0.34289 D37 -0.24457 0.00227 0.01402 0.00000 0.01619 -0.22838 D38 -2.30235 -0.00438 -0.02162 0.00000 -0.02099 -2.32333 D39 1.94211 0.00114 0.01628 0.00000 0.01697 1.95908 D40 2.64991 0.00706 0.04757 0.00000 0.04885 2.69876 D41 0.59213 0.00041 0.01193 0.00000 0.01167 0.60381 D42 -1.44660 0.00594 0.04983 0.00000 0.04963 -1.39697 D43 2.78990 0.02055 0.23537 0.00000 0.23623 3.02613 D44 0.03920 -0.01103 -0.14809 0.00000 -0.14745 -0.10824 D45 0.60779 0.01256 0.16839 0.00000 0.16763 0.77543 D46 -2.14290 -0.01903 -0.21507 0.00000 -0.21604 -2.35894 D47 -1.37142 0.01598 0.19924 0.00000 0.19946 -1.17196 D48 2.16107 -0.01560 -0.18422 0.00000 -0.18421 1.97686 Item Value Threshold Converged? Maximum Force 0.075122 0.000450 NO RMS Force 0.012248 0.000300 NO Maximum Displacement 1.128745 0.001800 NO RMS Displacement 0.347263 0.001200 NO Predicted change in Energy=-3.259217D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.565649 0.066815 -0.089997 2 6 0 -0.125616 0.065357 1.245871 3 7 0 0.845921 -0.008361 2.301359 4 6 0 0.970741 -0.074187 3.687863 5 6 0 0.071624 -0.108323 4.750404 6 6 0 0.566796 -0.133004 6.073430 7 6 0 1.942586 -0.141793 6.423257 8 6 0 2.829938 -0.235163 5.481841 9 6 0 2.447023 -0.059007 4.030032 10 1 0 2.927900 -0.897380 3.519927 11 7 0 3.134195 1.277239 3.563619 12 8 0 4.297535 1.476722 3.885086 13 8 0 2.514852 2.095229 2.903723 14 1 0 3.804970 -0.635786 5.702073 15 1 0 2.294423 -0.159629 7.440449 16 1 0 -0.154681 -0.156773 6.879207 17 1 0 -0.975658 -0.109439 4.568552 18 1 0 1.771589 -0.042508 1.900189 19 8 0 -1.329522 0.124338 1.328735 20 1 0 -0.183515 0.122433 -0.863911 21 1 0 1.236055 0.921204 -0.177906 22 1 0 1.154379 -0.839870 -0.227137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504124 0.000000 3 N 2.408897 1.436445 0.000000 4 C 3.802131 2.680447 1.393666 0.000000 5 C 4.868697 3.514374 2.570477 1.392326 0.000000 6 C 6.166665 4.880995 3.784438 2.420240 1.412871 7 C 6.660476 5.579041 4.267379 2.903693 2.509991 8 C 6.021924 5.173882 3.755427 2.588607 2.856464 9 C 4.531008 3.792821 2.356778 1.515493 2.482718 10 H 4.420571 3.927105 2.570972 2.129864 3.208582 11 N 4.627252 4.179352 2.912433 2.553884 3.564770 12 O 5.631704 5.340568 4.077659 3.675837 4.595592 13 O 4.108067 3.720339 2.751956 2.775882 3.772961 14 H 6.673449 5.983214 4.551317 3.522115 3.888672 15 H 7.729654 6.654322 5.341469 3.980118 3.489958 16 H 7.009898 5.637789 4.688276 3.384978 2.141346 17 H 4.910068 3.434143 2.910075 2.136662 1.062954 18 H 2.329610 2.009765 1.009438 1.959117 3.319328 19 O 2.368076 1.208196 2.386663 3.300925 3.704748 20 H 1.078556 2.111347 3.331033 4.699958 5.624844 21 H 1.089565 2.147967 2.676388 4.000671 5.167598 22 H 1.089720 2.151180 2.679523 3.993397 5.146206 6 7 8 9 10 6 C 0.000000 7 C 1.419596 0.000000 8 C 2.341415 1.297064 0.000000 9 C 2.777806 2.447210 1.511756 0.000000 10 H 3.560823 3.157702 2.072978 1.092849 0.000000 11 N 3.857392 3.407508 2.461608 1.573309 2.184820 12 O 4.615027 3.821999 2.762972 2.409121 2.765068 13 O 4.336702 4.209379 3.489513 2.431852 3.083184 14 H 3.297949 2.057331 1.076888 2.229892 2.366315 15 H 2.203212 1.076470 2.031902 3.415312 4.039315 16 H 1.081837 2.146310 3.296472 3.859563 4.619044 17 H 2.155082 3.457907 3.915669 3.465154 4.118037 18 H 4.344612 4.527387 3.739712 2.234438 2.165966 19 O 5.116091 6.060666 5.888858 4.646818 4.896006 20 H 6.982472 7.595586 7.034014 5.559076 5.471650 21 H 6.374831 6.723429 5.992528 4.487093 4.454611 22 H 6.367265 6.733225 5.980435 4.517097 4.145983 11 12 13 14 15 11 N 0.000000 12 O 1.223313 0.000000 13 O 1.219899 2.126871 0.000000 14 H 2.946624 2.829620 4.117476 0.000000 15 H 4.218960 4.396670 5.070982 2.351687 0.000000 16 H 4.885307 5.608502 5.291729 4.158599 2.512591 17 H 4.452377 5.548837 4.451503 4.941287 4.352440 18 H 2.522979 3.553629 2.475770 4.352118 5.566107 19 O 5.123344 6.326740 4.598283 6.787259 7.111024 20 H 5.651884 6.668349 5.036683 7.719783 8.670763 21 H 4.210547 5.117535 3.536961 6.602855 7.767090 22 H 4.771965 5.670662 4.501997 6.497909 7.781665 16 17 18 19 20 16 H 0.000000 17 H 2.452625 0.000000 18 H 5.339868 3.830406 0.000000 19 O 5.680406 3.267459 3.157735 0.000000 20 H 7.748204 5.494808 3.389674 2.474072 0.000000 21 H 7.273172 5.336925 2.352450 3.080121 1.767432 22 H 7.258126 5.298040 2.354199 3.085482 1.766768 21 22 21 H 0.000000 22 H 1.763654 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 -3.492011 -0.836237 0.523563 2 6 0 -2.681968 0.341120 0.054469 3 7 0 -1.285567 0.102225 0.291885 4 6 0 -0.025926 0.684806 0.164556 5 6 0 0.442500 1.909831 -0.302841 6 6 0 1.833928 2.154024 -0.325244 7 6 0 2.824313 1.237170 0.114946 8 6 0 2.450170 0.128707 0.675036 9 6 0 1.008961 -0.324371 0.619846 10 1 0 0.777643 -0.615901 1.647378 11 7 0 0.997624 -1.611405 -0.284983 12 8 0 1.864795 -2.455748 -0.107235 13 8 0 0.146666 -1.755539 -1.147102 14 1 0 3.113774 -0.379394 1.354118 15 1 0 3.879699 1.447249 0.086377 16 1 0 2.169414 3.113464 -0.695778 17 1 0 -0.238626 2.650731 -0.644900 18 1 0 -1.170973 -0.804400 0.720677 19 8 0 -3.210205 1.307130 -0.443053 20 1 0 -4.534242 -0.632644 0.334916 21 1 0 -3.201758 -1.742075 -0.007816 22 1 0 -3.349184 -1.009809 1.589847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2055837 0.6017583 0.4370421 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 783.6499635471 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= 2.05D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384845/Gau-25789.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.997603 -0.003528 -0.008273 0.068616 Ang= -7.94 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) = -645.218272205 A.U. after 16 cycles NFock= 16 Conv=0.72D-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 0.005058772 -0.000431587 0.001922274 2 6 -0.033796537 0.003906498 -0.023128160 3 7 0.002908944 -0.008405928 0.051587076 4 6 0.011178583 0.010101103 -0.034209477 5 6 0.011826911 -0.000939182 0.010357458 6 6 -0.017999830 0.011401527 -0.019300718 7 6 -0.027708096 0.002147614 0.031653885 8 6 0.027165901 -0.011373937 -0.046309856 9 6 0.005292463 -0.011946819 0.020023794 10 1 0.004892366 0.006007526 -0.008442882 11 7 0.029603963 0.040066081 -0.014466249 12 8 -0.012494844 -0.027026603 0.009187845 13 8 -0.016222554 -0.018504371 0.003067659 14 1 0.010871524 0.013230750 -0.002780797 15 1 -0.007900325 -0.005542456 0.007806391 16 1 -0.003307056 -0.000465269 -0.000096849 17 1 -0.013761938 -0.001229428 -0.001370923 18 1 -0.000975425 0.001241974 -0.006797431 19 8 0.025206761 -0.002449360 0.025350344 20 1 -0.003731087 0.000231298 -0.003108862 21 1 0.002072906 0.002429402 -0.000292094 22 1 0.001818600 -0.002448833 -0.000652429 ------------------------------------------------------------------- Cartesian Forces: Max 0.051587076 RMS 0.016848517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061229343 RMS 0.013856966 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00267 0.00349 0.00477 0.00551 Eigenvalues --- 0.01190 0.01367 0.01459 0.01621 0.01710 Eigenvalues --- 0.01726 0.01987 0.02695 0.02847 0.02866 Eigenvalues --- 0.04456 0.05876 0.06857 0.07167 0.07398 Eigenvalues --- 0.15101 0.15570 0.15980 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16048 0.17245 0.18091 Eigenvalues --- 0.19916 0.21942 0.22780 0.23633 0.24469 Eigenvalues --- 0.24996 0.25000 0.25015 0.25441 0.29522 Eigenvalues --- 0.29964 0.30723 0.32021 0.32118 0.32190 Eigenvalues --- 0.32200 0.33117 0.33224 0.33346 0.34580 Eigenvalues --- 0.38055 0.43165 0.44565 0.47818 0.51734 Eigenvalues --- 0.54156 0.56933 0.94066 0.94587 1.02213 RFO step: Lambda=-4.08102647D-02 EMin= 2.29998869D-03 Quartic linear search produced a step of -0.49743. Iteration 1 RMS(Cart)= 0.28112894 RMS(Int)= 0.02423166 Iteration 2 RMS(Cart)= 0.10998697 RMS(Int)= 0.00267541 Iteration 3 RMS(Cart)= 0.00499516 RMS(Int)= 0.00073613 Iteration 4 RMS(Cart)= 0.00000959 RMS(Int)= 0.00073612 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84238 0.00429 0.00761 0.00465 0.01226 2.85464 R2 2.03818 0.00483 0.02222 -0.00099 0.02124 2.05941 R3 2.05898 0.00320 0.01521 -0.00064 0.01456 2.07354 R4 2.05927 0.00310 0.01509 -0.00079 0.01430 2.07357 R5 2.71449 0.00227 -0.03682 0.00041 -0.03641 2.67808 R6 2.28316 -0.02350 -0.00137 -0.01345 -0.01482 2.26834 R7 2.63365 -0.04480 0.01498 -0.08838 -0.07339 2.56025 R8 1.90756 0.00177 0.00566 0.00117 0.00684 1.91440 R9 2.63111 -0.00085 -0.03113 0.00034 -0.03091 2.60021 R10 2.86387 0.00619 0.00331 0.00107 0.00425 2.86812 R11 2.66994 -0.02637 -0.04388 -0.02013 -0.06400 2.60594 R12 2.00869 0.01380 0.02571 0.01850 0.04421 2.05291 R13 2.68265 0.00676 -0.04949 0.02144 -0.02791 2.65474 R14 2.04438 0.00214 0.01402 -0.00233 0.01169 2.05606 R15 2.45109 0.06123 0.15245 0.01759 0.17022 2.62131 R16 2.03423 0.00489 0.01655 0.00097 0.01752 2.05175 R17 2.85680 -0.00768 0.05396 -0.04356 0.01033 2.86713 R18 2.03502 0.00435 0.00932 0.00289 0.01220 2.04723 R19 2.06519 0.00148 0.01385 -0.00309 0.01076 2.07595 R20 2.97312 -0.00360 -0.03180 -0.00177 -0.03356 2.93956 R21 2.31173 -0.01387 -0.00092 -0.01218 -0.01311 2.29862 R22 2.30528 -0.00583 0.00195 -0.00721 -0.00526 2.30001 A1 1.89453 -0.00086 0.01537 -0.01216 0.00318 1.89770 A2 1.93392 0.00016 -0.00444 0.00348 -0.00096 1.93296 A3 1.93827 0.00058 -0.00573 0.00552 -0.00021 1.93805 A4 1.90610 0.00026 -0.00550 0.00372 -0.00180 1.90430 A5 1.90484 0.00012 -0.00517 0.00330 -0.00190 1.90294 A6 1.88586 -0.00025 0.00525 -0.00368 0.00160 1.88745 A7 1.91964 0.01454 0.03290 0.03799 0.07088 1.99052 A8 2.11626 0.02360 0.00067 0.07398 0.07465 2.19090 A9 2.24728 -0.03815 -0.03356 -0.11196 -0.14552 2.10176 A10 2.48818 -0.04395 -0.10204 -0.14677 -0.24879 2.23939 A11 1.90703 0.01560 0.07605 0.04078 0.11685 2.02388 A12 1.88772 0.02835 0.02579 0.10628 0.13209 2.01982 A13 2.34976 -0.05000 -0.10243 -0.11280 -0.21508 2.13468 A14 1.88745 0.03662 0.06471 0.09010 0.15492 2.04237 A15 2.04542 0.01337 0.03770 0.02266 0.06013 2.10554 A16 2.08142 0.00639 0.03063 -0.01224 0.01828 2.09970 A17 2.10100 -0.00216 -0.01307 0.00049 -0.01252 2.08848 A18 2.10075 -0.00423 -0.01756 0.01176 -0.00574 2.09500 A19 2.17794 -0.00263 -0.00799 -0.00769 -0.01562 2.16232 A20 2.05343 -0.00128 0.00511 -0.00536 -0.00040 2.05303 A21 2.05177 0.00389 0.00290 0.01278 0.01553 2.06730 A22 2.07670 -0.00057 0.00386 0.01011 0.01437 2.09107 A23 2.15282 -0.00949 -0.01523 -0.02746 -0.04285 2.10997 A24 2.04997 0.01008 0.01086 0.01861 0.02926 2.07922 A25 2.11222 -0.00803 -0.02379 0.00188 -0.02256 2.08966 A26 2.09182 0.00969 0.00413 0.02717 0.03090 2.12272 A27 2.05905 -0.00118 0.01618 -0.01263 0.00281 2.06186 A28 2.05149 -0.00818 -0.04347 -0.00469 -0.04810 2.00339 A29 1.89185 0.00480 0.00320 0.02786 0.03168 1.92353 A30 1.94662 0.00351 0.01252 -0.00278 0.01014 1.95676 A31 1.82081 0.00551 0.00238 0.03566 0.03956 1.86036 A32 1.84734 0.00222 0.01747 -0.00559 0.01120 1.85855 A33 1.89757 -0.00836 0.00904 -0.05432 -0.04513 1.85245 A34 2.06684 -0.02448 -0.04518 -0.04238 -0.08386 1.98298 A35 2.10380 -0.01553 -0.03307 -0.02991 -0.05929 2.04451 A36 2.11253 0.04001 0.03927 0.07496 0.11804 2.23057 D1 3.14140 0.00001 -0.00062 -0.00076 -0.00146 3.13994 D2 -0.00363 0.00005 0.00043 0.00124 0.00177 -0.00186 D3 -1.04879 -0.00012 -0.00041 -0.00176 -0.00225 -1.05104 D4 2.08937 -0.00008 0.00064 0.00023 0.00098 2.09035 D5 1.04731 0.00006 -0.00047 -0.00043 -0.00102 1.04630 D6 -2.09772 0.00011 0.00057 0.00157 0.00222 -2.09550 D7 -3.11325 -0.00073 0.00267 -0.01285 -0.01046 -3.12372 D8 -0.00026 0.00029 -0.00454 0.00709 0.00252 0.00226 D9 0.03211 -0.00096 0.00148 -0.01555 -0.01404 0.01807 D10 -3.13808 0.00007 -0.00572 0.00439 -0.00105 -3.13914 D11 0.01056 0.00074 -0.00353 0.00792 0.00428 0.01485 D12 -3.09279 0.00009 -0.00458 0.00753 0.00282 -3.08997 D13 -3.10261 -0.00017 0.00262 -0.01130 -0.00855 -3.11116 D14 0.07722 -0.00082 0.00157 -0.01170 -0.01001 0.06721 D15 -3.10569 0.00035 -0.00591 0.00447 -0.00205 -3.10774 D16 0.02903 0.00019 -0.00431 0.00708 0.00248 0.03151 D17 -0.00495 0.00125 -0.00461 0.00562 0.00073 -0.00422 D18 3.12977 0.00109 -0.00300 0.00823 0.00526 3.13503 D19 -3.05753 -0.00102 0.00882 -0.02232 -0.01366 -3.07119 D20 -1.00029 0.00450 -0.01251 0.04241 0.02943 -0.97086 D21 1.08821 -0.00060 0.00898 -0.00843 0.00021 1.08842 D22 0.11466 0.00019 0.01131 -0.01888 -0.00813 0.10652 D23 2.17190 0.00571 -0.01001 0.04585 0.03496 2.20686 D24 -2.02279 0.00061 0.01148 -0.00499 0.00574 -2.01705 D25 -0.01372 -0.00171 0.00287 -0.01631 -0.01310 -0.02683 D26 3.13893 0.00061 -0.00143 0.01295 0.01159 -3.13267 D27 3.13474 -0.00156 0.00125 -0.01888 -0.01762 3.11712 D28 0.00420 0.00076 -0.00304 0.01039 0.00708 0.01128 D29 -0.09592 0.00303 -0.00828 0.04516 0.03681 -0.05911 D30 3.14038 0.00221 -0.00289 0.02804 0.02488 -3.11792 D31 3.03463 0.00068 -0.00398 0.01581 0.01183 3.04646 D32 -0.01226 -0.00014 0.00140 -0.00130 -0.00010 -0.01236 D33 0.21360 -0.00274 0.01371 -0.05797 -0.04495 0.16865 D34 -2.70956 -0.00521 0.02860 -0.14446 -0.11731 -2.82687 D35 -3.01713 -0.00300 0.00708 -0.04434 -0.03712 -3.05425 D36 0.34289 -0.00547 0.02197 -0.13084 -0.10948 0.23341 D37 -0.22838 0.00342 -0.00805 0.04966 0.04030 -0.18808 D38 -2.32333 -0.00195 0.01044 -0.00983 0.00039 -2.32295 D39 1.95908 0.00411 -0.00844 0.03788 0.02905 1.98813 D40 2.69876 0.00720 -0.02430 0.13939 0.11373 2.81249 D41 0.60381 0.00182 -0.00581 0.07990 0.07382 0.67763 D42 -1.39697 0.00789 -0.02469 0.12761 0.10248 -1.29448 D43 3.02613 -0.00268 -0.11751 0.21238 0.09517 3.12130 D44 -0.10824 -0.00348 0.07335 -0.20517 -0.13209 -0.24034 D45 0.77543 0.00370 -0.08339 0.22437 0.14130 0.91673 D46 -2.35894 0.00290 0.10747 -0.19317 -0.08596 -2.44490 D47 -1.17196 0.00002 -0.09922 0.21011 0.11113 -1.06082 D48 1.97686 -0.00079 0.09163 -0.20743 -0.11613 1.86073 Item Value Threshold Converged? Maximum Force 0.061229 0.000450 NO RMS Force 0.013857 0.000300 NO Maximum Displacement 1.288904 0.001800 NO RMS Displacement 0.375478 0.001200 NO Predicted change in Energy=-4.463038D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170981 0.055905 -0.037007 2 6 0 -0.042059 0.016729 1.457992 3 7 0 1.157700 -0.011469 2.211766 4 6 0 1.302847 -0.067925 3.557613 5 6 0 0.225559 -0.124613 4.411739 6 6 0 0.420005 -0.140693 5.776870 7 6 0 1.684857 -0.133396 6.388123 8 6 0 2.829211 -0.179830 5.605529 9 6 0 2.719009 -0.016743 4.101130 10 1 0 3.326319 -0.815364 3.653719 11 7 0 3.433718 1.319101 3.748371 12 8 0 4.564134 1.398480 4.190447 13 8 0 2.913441 2.020043 2.900222 14 1 0 3.789603 -0.462084 6.019800 15 1 0 1.781881 -0.168882 7.468938 16 1 0 -0.462052 -0.194601 6.411581 17 1 0 -0.781559 -0.154533 4.005567 18 1 0 2.017898 -0.000456 1.676774 19 8 0 -1.107517 0.008820 2.010793 20 1 0 -0.801418 0.073821 -0.528711 21 1 0 0.736086 0.951021 -0.325846 22 1 0 0.728539 -0.825218 -0.378745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510610 0.000000 3 N 2.456651 1.417177 0.000000 4 C 3.770642 2.494863 1.354828 0.000000 5 C 4.452741 2.969212 2.391980 1.375970 0.000000 6 C 5.822527 4.346376 3.642919 2.389520 1.379003 7 C 6.603783 5.225990 4.211261 2.856923 2.456771 8 C 6.241792 5.048256 3.786809 2.556613 2.864819 9 C 4.860237 3.822407 2.451002 1.517744 2.515037 10 H 4.933226 4.106040 2.725506 2.159245 3.265952 11 N 5.154629 4.361540 3.051529 2.549675 3.580035 12 O 6.242889 5.531054 4.184128 3.631366 4.603479 13 O 4.472833 3.850750 2.771938 2.717680 3.756188 14 H 7.074436 5.976704 4.650924 3.521603 3.924558 15 H 7.680152 6.284320 5.296437 3.941844 3.430825 16 H 6.484425 4.975851 4.505062 3.357983 2.115910 17 H 4.158608 2.658256 2.645546 2.133755 1.086351 18 H 2.520183 2.071614 1.013055 2.013307 3.272298 19 O 2.414593 1.200355 2.274205 2.865030 2.749443 20 H 1.089795 2.127646 3.369812 4.598485 5.049961 21 H 1.097272 2.158817 2.746565 4.054716 4.884910 22 H 1.097284 2.162476 2.749020 4.049473 4.867502 6 7 8 9 10 6 C 0.000000 7 C 1.404826 0.000000 8 C 2.415608 1.387140 0.000000 9 C 2.847611 2.512651 1.517220 0.000000 10 H 3.661913 3.261356 2.112008 1.098543 0.000000 11 N 3.915134 3.483756 2.461962 1.555547 2.139260 12 O 4.696764 3.932767 2.739248 2.327084 2.592560 13 O 4.377340 4.279273 3.487868 2.372442 2.962729 14 H 3.393596 2.161863 1.083347 2.241828 2.436756 15 H 2.172233 1.085741 2.137596 3.499069 4.166428 16 H 1.088021 2.147909 3.388561 3.935603 4.726827 17 H 2.140435 3.429320 3.949453 3.504583 4.175542 18 H 4.402695 4.724977 4.015659 2.523753 2.506861 19 O 4.066818 5.194093 5.334374 4.360329 4.799728 20 H 6.426371 7.353034 7.132650 5.816961 5.943196 21 H 6.207648 6.866842 6.390712 4.946379 5.066198 22 H 6.201239 6.869037 6.375020 4.968389 4.796804 11 12 13 14 15 11 N 0.000000 12 O 1.216377 0.000000 13 O 1.217114 2.185363 0.000000 14 H 2.908378 2.721788 4.081713 0.000000 15 H 4.334199 4.576686 5.190856 2.493374 0.000000 16 H 4.955906 5.721353 5.350537 4.278038 2.480705 17 H 4.472841 5.569781 4.427595 5.004722 4.308871 18 H 2.835012 3.841730 2.526112 4.713164 5.799417 19 O 5.035755 6.232951 4.583035 6.346312 6.178312 20 H 6.146587 7.267346 5.417152 8.015464 8.408016 21 H 4.900198 5.937261 4.036235 7.182483 7.943962 22 H 5.380444 6.366642 4.860137 7.102349 7.945215 16 17 18 19 20 16 H 0.000000 17 H 2.427467 0.000000 18 H 5.348481 3.644719 0.000000 19 O 4.452521 2.027820 3.143227 0.000000 20 H 6.953767 4.540068 3.580255 2.558712 0.000000 21 H 6.938365 4.720872 2.561022 3.121939 1.781728 22 H 6.922696 4.685339 2.562779 3.126758 1.780879 21 22 21 H 0.000000 22 H 1.777042 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 -3.651460 -0.964826 0.325710 2 6 0 -2.600225 0.082933 0.044555 3 7 0 -1.281640 -0.319202 0.373206 4 6 0 -0.133796 0.391388 0.258865 5 6 0 -0.113418 1.685446 -0.208355 6 6 0 1.083215 2.356931 -0.345561 7 6 0 2.331581 1.810924 -0.003515 8 6 0 2.398741 0.550078 0.570864 9 6 0 1.156395 -0.319177 0.624995 10 1 0 1.094674 -0.714755 1.647983 11 7 0 1.432913 -1.542233 -0.295547 12 8 0 2.472870 -2.119134 -0.040112 13 8 0 0.512471 -1.935203 -0.988171 14 1 0 3.280394 0.214878 1.103752 15 1 0 3.242501 2.391815 -0.111330 16 1 0 1.048042 3.381229 -0.710753 17 1 0 -1.045900 2.176749 -0.471521 18 1 0 -1.184711 -1.252930 0.754045 19 8 0 -2.806714 1.172580 -0.414668 20 1 0 -4.626240 -0.566788 0.044602 21 1 0 -3.455655 -1.876840 -0.252129 22 1 0 -3.667238 -1.231439 1.389995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2146602 0.6303516 0.4452010 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 790.4760786918 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= 1.39D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384845/Gau-25789.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.997405 0.007404 0.004820 -0.071457 Ang= 8.26 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) = -645.251922374 A.U. after 16 cycles NFock= 16 Conv=0.62D-08 -V/T= 2.0039 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 0.000276516 0.000083692 0.001342077 2 6 -0.013680283 0.001228611 -0.012332704 3 7 0.021809237 -0.005259351 0.019449710 4 6 0.006186561 0.006880635 -0.022519744 5 6 -0.018745890 -0.002674305 0.011819212 6 6 -0.012980520 0.004330958 -0.003103253 7 6 0.047137574 -0.004230514 -0.009683196 8 6 -0.036410042 -0.005073075 0.010664418 9 6 -0.012051775 -0.013863689 0.024273098 10 1 0.001047493 0.006779035 -0.004170474 11 7 0.024410270 -0.008703565 -0.028610989 12 8 -0.013403022 0.006729529 0.003879754 13 8 0.000689167 0.002989113 0.012683326 14 1 0.001488249 0.010746864 -0.000379712 15 1 -0.001595139 -0.003054681 -0.002338574 16 1 0.001825683 0.001062766 -0.000930190 17 1 0.006625227 -0.000212372 0.002663118 18 1 -0.001057991 0.002098601 -0.002363941 19 8 -0.001704017 0.000206079 -0.004520751 20 1 0.001566053 -0.000040793 0.001702640 21 1 -0.000717483 -0.001941888 0.001148966 22 1 -0.000715866 0.001918350 0.001327207 ------------------------------------------------------------------- Cartesian Forces: Max 0.047137574 RMS 0.011962945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036024509 RMS 0.006213998 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= -3.37D-02 DEPred=-4.46D-02 R= 7.54D-01 TightC=F SS= 1.41D+00 RLast= 6.55D-01 DXNew= 8.4853D-01 1.9638D+00 Trust test= 7.54D-01 RLast= 6.55D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00245 0.00446 0.00532 0.00551 Eigenvalues --- 0.01086 0.01386 0.01459 0.01497 0.01564 Eigenvalues --- 0.01724 0.01987 0.02703 0.02847 0.02868 Eigenvalues --- 0.04618 0.05852 0.06815 0.07167 0.07383 Eigenvalues --- 0.15434 0.15753 0.15952 0.15994 0.15998 Eigenvalues --- 0.16000 0.16001 0.16044 0.16724 0.19073 Eigenvalues --- 0.20868 0.21979 0.22791 0.23377 0.24712 Eigenvalues --- 0.24902 0.24997 0.25039 0.25425 0.29579 Eigenvalues --- 0.29959 0.30730 0.32019 0.32130 0.32190 Eigenvalues --- 0.32200 0.33114 0.33225 0.33357 0.34593 Eigenvalues --- 0.40930 0.43929 0.44564 0.48044 0.51784 Eigenvalues --- 0.54205 0.56118 0.94017 0.94371 1.01901 RFO step: Lambda=-2.21022887D-02 EMin= 2.30221706D-03 Quartic linear search produced a step of -0.16455. Iteration 1 RMS(Cart)= 0.05727154 RMS(Int)= 0.01419348 Iteration 2 RMS(Cart)= 0.01282264 RMS(Int)= 0.00592909 Iteration 3 RMS(Cart)= 0.00029303 RMS(Int)= 0.00592145 Iteration 4 RMS(Cart)= 0.00000581 RMS(Int)= 0.00592145 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00592145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85464 -0.00541 -0.00202 -0.00979 -0.01181 2.84283 R2 2.05941 -0.00217 -0.00349 -0.00562 -0.00911 2.05030 R3 2.07354 -0.00226 -0.00240 -0.00579 -0.00819 2.06536 R4 2.07357 -0.00232 -0.00235 -0.00605 -0.00840 2.06517 R5 2.67808 0.01873 0.00599 0.04027 0.04626 2.72434 R6 2.26834 -0.00057 0.00244 -0.01052 -0.00808 2.26026 R7 2.56025 -0.00640 0.01208 -0.06835 -0.05628 2.50398 R8 1.91440 0.00037 -0.00112 0.00084 -0.00028 1.91411 R9 2.60021 0.01718 0.00509 0.03155 0.03634 2.63654 R10 2.86812 -0.00156 -0.00070 0.00038 -0.00011 2.86801 R11 2.60594 0.00102 0.01053 -0.00588 0.00415 2.61009 R12 2.05291 -0.00713 -0.00728 -0.00509 -0.01237 2.04054 R13 2.65474 0.01417 0.00459 0.04162 0.04599 2.70072 R14 2.05606 -0.00208 -0.00192 -0.00645 -0.00838 2.04768 R15 2.62131 -0.03602 -0.02801 -0.05923 -0.08696 2.53435 R16 2.05175 -0.00237 -0.00288 -0.00438 -0.00726 2.04449 R17 2.86713 -0.00691 -0.00170 -0.05479 -0.05598 2.81115 R18 2.04723 -0.00163 -0.00201 -0.00114 -0.00315 2.04408 R19 2.07595 -0.00265 -0.00177 -0.00868 -0.01045 2.06550 R20 2.93956 0.00898 0.00552 0.02558 0.03111 2.97067 R21 2.29862 -0.01061 0.00216 -0.01625 -0.01410 2.28452 R22 2.30001 -0.00741 0.00087 -0.01047 -0.00961 2.29040 A1 1.89770 -0.00078 -0.00052 -0.00997 -0.01050 1.88721 A2 1.93296 -0.00054 0.00016 -0.00086 -0.00070 1.93226 A3 1.93805 -0.00061 0.00004 0.00029 0.00032 1.93838 A4 1.90430 0.00085 0.00030 0.00657 0.00686 1.91116 A5 1.90294 0.00089 0.00031 0.00638 0.00669 1.90963 A6 1.88745 0.00024 -0.00026 -0.00204 -0.00230 1.88515 A7 1.99052 -0.00595 -0.01166 0.00214 -0.00953 1.98100 A8 2.19090 -0.00247 -0.01228 0.03863 0.02634 2.21725 A9 2.10176 0.00842 0.02395 -0.04076 -0.01682 2.08494 A10 2.23939 0.01088 0.04094 -0.03910 0.00161 2.24100 A11 2.02388 -0.00795 -0.01923 -0.01521 -0.03466 1.98922 A12 2.01982 -0.00290 -0.02174 0.05485 0.03287 2.05269 A13 2.13468 0.01656 0.03539 -0.01579 0.01948 2.15415 A14 2.04237 -0.01029 -0.02549 0.02287 -0.00272 2.03965 A15 2.10554 -0.00625 -0.00989 -0.00675 -0.01646 2.08908 A16 2.09970 -0.00516 -0.00301 -0.01548 -0.01901 2.08068 A17 2.08848 0.00259 0.00206 0.00788 0.01018 2.09867 A18 2.09500 0.00258 0.00095 0.00762 0.00882 2.10382 A19 2.16232 -0.00114 0.00257 -0.00504 -0.00294 2.15938 A20 2.05303 0.00086 0.00007 -0.00378 -0.00364 2.04939 A21 2.06730 0.00026 -0.00256 0.00778 0.00527 2.07257 A22 2.09107 0.00136 -0.00236 0.00582 0.00377 2.09484 A23 2.10997 -0.00190 0.00705 -0.02903 -0.02233 2.08764 A24 2.07922 0.00063 -0.00481 0.02559 0.02039 2.09962 A25 2.08966 0.00824 0.00371 0.02072 0.02157 2.11123 A26 2.12272 -0.00240 -0.00508 0.02366 0.01386 2.13657 A27 2.06186 -0.00542 -0.00046 -0.02166 -0.02675 2.03511 A28 2.00339 0.00334 0.00792 0.01469 0.02250 2.02589 A29 1.92353 0.00036 -0.00521 0.02831 0.02052 1.94405 A30 1.95676 -0.00083 -0.00167 -0.00575 -0.00754 1.94923 A31 1.86036 0.00162 -0.00651 0.05180 0.04346 1.90383 A32 1.85855 -0.00003 -0.00184 -0.00339 -0.00490 1.85364 A33 1.85245 -0.00501 0.00743 -0.09272 -0.08483 1.76762 A34 1.98298 0.00334 0.01380 0.00463 -0.01575 1.96723 A35 2.04451 0.00460 0.00976 0.01985 -0.00449 2.04002 A36 2.23057 -0.00429 -0.01942 0.07131 0.01643 2.24700 D1 3.13994 0.00005 0.00024 0.00021 0.00046 3.14041 D2 -0.00186 -0.00005 -0.00029 0.00019 -0.00012 -0.00198 D3 -1.05104 0.00028 0.00037 0.00147 0.00186 -1.04918 D4 2.09035 0.00018 -0.00016 0.00145 0.00128 2.09162 D5 1.04630 -0.00018 0.00017 -0.00148 -0.00129 1.04501 D6 -2.09550 -0.00028 -0.00036 -0.00149 -0.00188 -2.09738 D7 -3.12372 -0.00085 0.00172 -0.02802 -0.02592 3.13355 D8 0.00226 0.00063 -0.00042 0.01639 0.01566 0.01792 D9 0.01807 -0.00076 0.00231 -0.02801 -0.02539 -0.00732 D10 -3.13914 0.00073 0.00017 0.01639 0.01619 -3.12295 D11 0.01485 0.00049 -0.00070 0.01744 0.01719 0.03204 D12 -3.08997 0.00023 -0.00046 0.00721 0.00696 -3.08301 D13 -3.11116 -0.00095 0.00141 -0.02636 -0.02516 -3.13632 D14 0.06721 -0.00122 0.00165 -0.03658 -0.03539 0.03181 D15 -3.10774 -0.00017 0.00034 -0.01056 -0.00963 -3.11737 D16 0.03151 -0.00004 -0.00041 -0.00087 -0.00108 0.03043 D17 -0.00422 0.00005 -0.00012 0.00063 0.00119 -0.00303 D18 3.13503 0.00018 -0.00087 0.01032 0.00974 -3.13842 D19 -3.07119 -0.00081 0.00225 -0.02104 -0.01865 -3.08984 D20 -0.97086 0.00390 -0.00484 0.07795 0.07362 -0.89724 D21 1.08842 -0.00266 -0.00003 -0.02313 -0.02322 1.06520 D22 0.10652 -0.00158 0.00134 -0.03087 -0.02927 0.07725 D23 2.20686 0.00312 -0.00575 0.06812 0.06299 2.26985 D24 -2.01705 -0.00344 -0.00094 -0.03296 -0.03384 -2.05089 D25 -0.02683 -0.00033 0.00216 -0.01914 -0.01690 -0.04373 D26 -3.13267 0.00000 -0.00191 0.01572 0.01341 -3.11926 D27 3.11712 -0.00046 0.00290 -0.02887 -0.02548 3.09163 D28 0.01128 -0.00012 -0.00116 0.00599 0.00483 0.01611 D29 -0.05911 0.00177 -0.00606 0.07376 0.06699 0.00788 D30 -3.11792 0.00049 -0.00409 0.03872 0.03418 -3.08374 D31 3.04646 0.00144 -0.00195 0.03841 0.03613 3.08259 D32 -0.01236 0.00016 0.00002 0.00336 0.00332 -0.00904 D33 0.16865 -0.00215 0.00740 -0.10199 -0.09438 0.07427 D34 -2.82687 -0.00508 0.01930 -0.28438 -0.26667 -3.09354 D35 -3.05425 -0.00101 0.00611 -0.07015 -0.06338 -3.11764 D36 0.23341 -0.00394 0.01802 -0.25254 -0.23567 -0.00226 D37 -0.18808 0.00131 -0.00663 0.07974 0.07425 -0.11383 D38 -2.32295 -0.00249 -0.00006 -0.00392 -0.00374 -2.32668 D39 1.98813 0.00249 -0.00478 0.07968 0.07604 2.06417 D40 2.81249 0.00434 -0.01872 0.25944 0.24002 3.05251 D41 0.67763 0.00054 -0.01215 0.17578 0.16203 0.83966 D42 -1.29448 0.00552 -0.01686 0.25938 0.24181 -1.05267 D43 3.12130 -0.00560 -0.01566 -0.21071 -0.22363 2.89766 D44 -0.24034 0.00948 0.02174 0.21108 0.22979 -0.01054 D45 0.91673 -0.00927 -0.02325 -0.22306 -0.24358 0.67314 D46 -2.44490 0.00581 0.01415 0.19873 0.20984 -2.23506 D47 -1.06082 -0.00885 -0.01829 -0.23881 -0.25391 -1.31473 D48 1.86073 0.00623 0.01911 0.18298 0.19951 2.06024 Item Value Threshold Converged? Maximum Force 0.036025 0.000450 NO RMS Force 0.006214 0.000300 NO Maximum Displacement 0.375358 0.001800 NO RMS Displacement 0.066129 0.001200 NO Predicted change in Energy=-2.004517D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189123 0.056627 -0.042401 2 6 0 -0.056105 0.016119 1.441284 3 7 0 1.153864 -0.048178 2.222449 4 6 0 1.281330 -0.086895 3.540783 5 6 0 0.196213 -0.107333 4.417528 6 6 0 0.429546 -0.118558 5.778828 7 6 0 1.734541 -0.162433 6.359830 8 6 0 2.819492 -0.186332 5.571846 9 6 0 2.694604 -0.073362 4.093813 10 1 0 3.314134 -0.841053 3.623162 11 7 0 3.464904 1.235262 3.687178 12 8 0 4.478650 1.397631 4.325486 13 8 0 2.864561 2.033766 3.000888 14 1 0 3.822783 -0.263453 5.968693 15 1 0 1.839320 -0.223132 7.434930 16 1 0 -0.433642 -0.155863 6.432798 17 1 0 -0.812991 -0.120046 4.033695 18 1 0 2.002052 -0.040746 1.668829 19 8 0 -1.115000 0.032728 1.997228 20 1 0 -0.772669 0.102568 -0.542416 21 1 0 0.782866 0.933659 -0.312216 22 1 0 0.729606 -0.832862 -0.375548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504360 0.000000 3 N 2.463992 1.441658 0.000000 4 C 3.748696 2.491434 1.325048 0.000000 5 C 4.462947 2.989470 2.395614 1.395199 0.000000 6 C 5.828825 4.366725 3.630072 2.394866 1.381198 7 C 6.589754 5.237403 4.179493 2.856244 2.478311 8 C 6.204647 5.037022 3.743243 2.549715 2.867104 9 C 4.837624 3.822345 2.424154 1.517685 2.519505 10 H 4.899784 4.105344 2.693959 2.169754 3.300121 11 N 5.101929 4.350615 3.022178 2.556858 3.608367 12 O 6.267119 5.548982 4.191341 3.611431 4.540117 13 O 4.508731 3.877312 2.804807 2.700983 3.702871 14 H 7.031301 5.968364 4.604760 3.519219 3.947468 15 H 7.662369 6.290761 5.260268 3.936280 3.437722 16 H 6.508548 5.008725 4.500979 3.362980 2.111962 17 H 4.201191 2.704074 2.674752 2.151800 1.079806 18 H 2.494895 2.071478 1.012904 2.006435 3.289504 19 O 2.421032 1.196080 2.281449 2.852940 2.756219 20 H 1.084974 2.110925 3.373237 4.574639 5.058047 21 H 1.092939 2.149538 2.743386 4.016914 4.878350 22 H 1.092841 2.153831 2.746873 4.024738 4.876933 6 7 8 9 10 6 C 0.000000 7 C 1.429160 0.000000 8 C 2.399849 1.341121 0.000000 9 C 2.823438 2.462617 1.487595 0.000000 10 H 3.672838 3.231871 2.114403 1.093014 0.000000 11 N 3.926987 3.477179 2.447337 1.572009 2.082765 12 O 4.561390 3.755328 2.610586 2.323858 2.619363 13 O 4.275365 4.169260 3.397160 2.379782 2.975554 14 H 3.401632 2.126958 1.081679 2.196382 2.468574 15 H 2.177401 1.081899 2.105510 3.452101 4.133579 16 H 1.083587 2.169420 3.365270 3.906862 4.733853 17 H 2.142286 3.450017 3.945280 3.508421 4.209698 18 H 4.401241 4.700198 3.990357 2.522150 2.486256 19 O 4.087665 5.214428 5.320348 4.349713 4.798373 20 H 6.438350 7.348287 7.097273 5.792025 5.911381 21 H 6.191350 6.828125 6.326485 4.907334 5.004410 22 H 6.202952 6.842856 6.336965 4.940976 4.761254 11 12 13 14 15 11 N 0.000000 12 O 1.208918 0.000000 13 O 1.212030 2.182777 0.000000 14 H 2.753095 2.426827 3.873406 0.000000 15 H 4.337635 4.388802 5.079906 2.466902 0.000000 16 H 4.967123 5.566392 5.239334 4.283004 2.484985 17 H 4.500813 5.512709 4.385201 5.025454 4.314369 18 H 2.800333 3.906443 2.611877 4.674772 5.771280 19 O 5.027677 6.210689 4.566003 6.343654 6.193712 20 H 6.093397 7.276676 5.432676 7.977888 8.400394 21 H 4.824878 5.948308 4.064522 7.079829 7.903957 22 H 5.316459 6.413280 4.916900 7.081056 7.912446 16 17 18 19 20 16 H 0.000000 17 H 2.429173 0.000000 18 H 5.351753 3.677411 0.000000 19 O 4.491558 2.064400 3.135164 0.000000 20 H 6.988229 4.581700 3.550946 2.563564 0.000000 21 H 6.939896 4.748052 2.521987 3.122035 1.778593 22 H 6.940104 4.725372 2.534964 3.127600 1.777556 21 22 21 H 0.000000 22 H 1.768459 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 -3.648555 -0.982004 0.323391 2 6 0 -2.621177 0.079388 0.038718 3 7 0 -1.279898 -0.307453 0.398861 4 6 0 -0.159827 0.388623 0.269742 5 6 0 -0.117128 1.689792 -0.231970 6 6 0 1.103179 2.324733 -0.356098 7 6 0 2.344433 1.744610 0.050405 8 6 0 2.368062 0.512218 0.578854 9 6 0 1.129518 -0.307170 0.665760 10 1 0 1.057353 -0.740648 1.666543 11 7 0 1.389359 -1.588952 -0.206439 12 8 0 2.520125 -2.003523 -0.101649 13 8 0 0.556997 -1.859273 -1.044959 14 1 0 3.278787 0.053240 0.939336 15 1 0 3.255676 2.322570 -0.027725 16 1 0 1.100695 3.342179 -0.728870 17 1 0 -1.029315 2.194290 -0.513711 18 1 0 -1.209463 -1.244090 0.777970 19 8 0 -2.814117 1.159719 -0.436957 20 1 0 -4.619156 -0.601658 0.022659 21 1 0 -3.425714 -1.895115 -0.234362 22 1 0 -3.670170 -1.232458 1.386926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2537462 0.6257788 0.4502068 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 793.5518146197 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= 1.15D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384845/Gau-25789.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999992 -0.003451 0.001607 -0.000912 Ang= -0.45 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -645.257673819 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001365463 0.000268594 0.003287197 2 6 -0.005203576 0.000525234 -0.002516651 3 7 0.009057969 -0.003545538 -0.008552444 4 6 0.006377284 0.002601308 0.003064637 5 6 -0.003775623 -0.000902579 0.014456129 6 6 -0.003499256 -0.003652200 -0.007798461 7 6 0.001947808 -0.003299568 0.002255239 8 6 -0.000637359 -0.000236114 0.003024713 9 6 -0.002745326 -0.009428401 -0.004885917 10 1 -0.002598302 -0.004375999 -0.001197364 11 7 -0.015675806 0.017464434 0.030090411 12 8 0.008721529 0.001002965 -0.016525296 13 8 0.010256653 -0.002380632 -0.011084102 14 1 -0.000750399 0.001323799 -0.000039510 15 1 -0.000561777 0.000064957 0.000284013 16 1 0.000111293 0.002340611 0.001295307 17 1 0.002940115 0.000772307 0.000993647 18 1 0.001296004 0.001276116 0.000501469 19 8 -0.003551136 0.000129096 -0.006268966 20 1 -0.000751305 0.000112612 -0.001123615 21 1 0.000190905 0.000593649 0.000264361 22 1 0.000215769 -0.000654651 0.000475201 ------------------------------------------------------------------- Cartesian Forces: Max 0.030090411 RMS 0.006602496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014367832 RMS 0.004711342 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 4 5 DE= -5.75D-03 DEPred=-2.00D-02 R= 2.87D-01 Trust test= 2.87D-01 RLast= 8.17D-01 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00261 0.00392 0.00551 0.01067 Eigenvalues --- 0.01273 0.01457 0.01505 0.01519 0.01694 Eigenvalues --- 0.01986 0.02638 0.02842 0.02865 0.03575 Eigenvalues --- 0.04563 0.06410 0.07184 0.07420 0.07445 Eigenvalues --- 0.13274 0.15942 0.15976 0.15994 0.15998 Eigenvalues --- 0.16000 0.16003 0.16039 0.17169 0.17734 Eigenvalues --- 0.19658 0.22007 0.22592 0.23274 0.24262 Eigenvalues --- 0.24989 0.25023 0.25055 0.25773 0.27823 Eigenvalues --- 0.29787 0.30676 0.31980 0.32115 0.32187 Eigenvalues --- 0.32200 0.33035 0.33133 0.33262 0.33571 Eigenvalues --- 0.34617 0.41855 0.44563 0.47111 0.51887 Eigenvalues --- 0.54029 0.55699 0.93028 0.94261 1.01878 RFO step: Lambda=-1.72762703D-02 EMin= 2.29823075D-03 Quartic linear search produced a step of -0.35006. Iteration 1 RMS(Cart)= 0.18952332 RMS(Int)= 0.01394665 Iteration 2 RMS(Cart)= 0.02544265 RMS(Int)= 0.00265755 Iteration 3 RMS(Cart)= 0.00035308 RMS(Int)= 0.00264033 Iteration 4 RMS(Cart)= 0.00000229 RMS(Int)= 0.00264033 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00264033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84283 -0.00313 0.00413 -0.02759 -0.02346 2.81937 R2 2.05030 0.00119 0.00319 -0.00778 -0.00459 2.04572 R3 2.06536 0.00051 0.00287 -0.00927 -0.00640 2.05895 R4 2.06517 0.00049 0.00294 -0.00959 -0.00665 2.05852 R5 2.72434 0.01201 -0.01619 0.08981 0.07362 2.79796 R6 2.26026 0.00023 0.00283 -0.00500 -0.00217 2.25809 R7 2.50398 0.01384 0.01970 -0.01030 0.00940 2.51338 R8 1.91411 0.00082 0.00010 0.00084 0.00094 1.91505 R9 2.63654 0.00890 -0.01272 0.06803 0.05554 2.69208 R10 2.86801 -0.00293 0.00004 -0.00335 -0.00324 2.86477 R11 2.61009 -0.00526 -0.00145 0.00694 0.00563 2.61571 R12 2.04054 -0.00311 0.00433 -0.03449 -0.03016 2.01038 R13 2.70072 0.00179 -0.01610 0.05647 0.04029 2.74101 R14 2.04768 0.00061 0.00293 -0.00855 -0.00562 2.04206 R15 2.53435 0.00046 0.03044 -0.11720 -0.08698 2.44737 R16 2.04449 0.00022 0.00254 -0.00894 -0.00640 2.03809 R17 2.81115 0.00401 0.01960 -0.04241 -0.02296 2.78818 R18 2.04408 -0.00080 0.00110 -0.00661 -0.00550 2.03857 R19 2.06550 0.00212 0.00366 -0.00877 -0.00511 2.06038 R20 2.97067 0.01437 -0.01089 0.07740 0.06651 3.03718 R21 2.28452 -0.00128 0.00493 -0.01657 -0.01163 2.27289 R22 2.29040 -0.00037 0.00336 -0.01113 -0.00777 2.28263 A1 1.88721 0.00126 0.00367 -0.00099 0.00269 1.88989 A2 1.93226 -0.00064 0.00025 -0.00690 -0.00668 1.92558 A3 1.93838 -0.00107 -0.00011 -0.00836 -0.00850 1.92988 A4 1.91116 -0.00016 -0.00240 0.00731 0.00491 1.91607 A5 1.90963 0.00001 -0.00234 0.00793 0.00559 1.91523 A6 1.88515 0.00060 0.00081 0.00142 0.00217 1.88732 A7 1.98100 -0.00467 0.00333 -0.04853 -0.04519 1.93580 A8 2.21725 -0.00580 -0.00922 -0.02164 -0.03086 2.18639 A9 2.08494 0.01047 0.00589 0.07016 0.07605 2.16099 A10 2.24100 0.00945 -0.00056 0.11607 0.11543 2.35644 A11 1.98922 -0.00369 0.01213 -0.08413 -0.07207 1.91715 A12 2.05269 -0.00577 -0.01151 -0.03301 -0.04458 2.00811 A13 2.15415 0.01062 -0.00682 0.11748 0.11063 2.26478 A14 2.03965 -0.00776 0.00095 -0.07498 -0.07408 1.96557 A15 2.08908 -0.00285 0.00576 -0.04200 -0.03629 2.05280 A16 2.08068 0.00199 0.00666 -0.01034 -0.00362 2.07707 A17 2.09867 -0.00112 -0.00357 0.01143 0.00783 2.10650 A18 2.10382 -0.00087 -0.00309 -0.00112 -0.00424 2.09958 A19 2.15938 0.00043 0.00103 -0.00100 -0.00022 2.15916 A20 2.04939 0.00087 0.00127 0.00283 0.00428 2.05367 A21 2.07257 -0.00124 -0.00185 -0.00202 -0.00369 2.06888 A22 2.09484 -0.00079 -0.00132 -0.00456 -0.00664 2.08821 A23 2.08764 -0.00020 0.00782 -0.02299 -0.01498 2.07265 A24 2.09962 0.00103 -0.00714 0.02952 0.02259 2.12221 A25 2.11123 0.00048 -0.00755 0.03066 0.02384 2.13507 A26 2.13657 -0.00042 -0.00485 0.00262 -0.00043 2.13614 A27 2.03511 -0.00005 0.00937 -0.03485 -0.02375 2.01135 A28 2.02589 0.00077 -0.00788 0.03349 0.02554 2.05143 A29 1.94405 -0.00195 -0.00718 -0.00702 -0.01439 1.92966 A30 1.94923 -0.00364 0.00264 -0.01539 -0.01369 1.93554 A31 1.90383 -0.00038 -0.01522 0.03969 0.02526 1.92909 A32 1.85364 0.00425 0.00172 0.01944 0.02122 1.87486 A33 1.76762 0.00126 0.02969 -0.08419 -0.05512 1.71250 A34 1.96723 0.01323 0.00551 0.04379 0.03392 2.00114 A35 2.04002 0.00441 0.00157 0.03656 0.02276 2.06277 A36 2.24700 -0.01165 -0.00575 -0.01937 -0.04076 2.20624 D1 3.14041 -0.00000 -0.00016 0.00076 0.00057 3.14098 D2 -0.00198 -0.00004 0.00004 -0.00113 -0.00106 -0.00304 D3 -1.04918 0.00020 -0.00065 0.00497 0.00427 -1.04490 D4 2.09162 0.00017 -0.00045 0.00308 0.00264 2.09426 D5 1.04501 -0.00017 0.00045 -0.00333 -0.00288 1.04213 D6 -2.09738 -0.00020 0.00066 -0.00521 -0.00451 -2.10189 D7 3.13355 -0.00070 0.00907 -0.03542 -0.02644 3.10711 D8 0.01792 0.00018 -0.00548 0.01680 0.01135 0.02927 D9 -0.00732 -0.00066 0.00889 -0.03364 -0.02479 -0.03210 D10 -3.12295 0.00021 -0.00567 0.01857 0.01301 -3.10994 D11 0.03204 0.00023 -0.00602 0.02020 0.01426 0.04630 D12 -3.08301 -0.00025 -0.00244 -0.00072 -0.00337 -3.08638 D13 -3.13632 -0.00064 0.00881 -0.03419 -0.02518 3.12169 D14 0.03181 -0.00112 0.01239 -0.05511 -0.04280 -0.01099 D15 -3.11737 -0.00143 0.00337 -0.02597 -0.02318 -3.14054 D16 0.03043 -0.00122 0.00038 -0.01972 -0.01984 0.01059 D17 -0.00303 -0.00100 -0.00042 -0.00487 -0.00521 -0.00824 D18 -3.13842 -0.00079 -0.00341 0.00138 -0.00188 -3.14029 D19 -3.08984 0.00123 0.00653 -0.00504 0.00092 -3.08893 D20 -0.89724 -0.00038 -0.02577 0.07183 0.04528 -0.85196 D21 1.06520 -0.00213 0.00813 -0.04461 -0.03675 1.02844 D22 0.07725 0.00054 0.01025 -0.02773 -0.01685 0.06040 D23 2.26985 -0.00106 -0.02205 0.04914 0.02752 2.29737 D24 -2.05089 -0.00281 0.01185 -0.06730 -0.05452 -2.10541 D25 -0.04373 0.00047 0.00592 -0.00885 -0.00323 -0.04696 D26 -3.11926 -0.00075 -0.00469 -0.00546 -0.01011 -3.12937 D27 3.09163 0.00026 0.00892 -0.01508 -0.00650 3.08514 D28 0.01611 -0.00096 -0.00169 -0.01169 -0.01338 0.00273 D29 0.00788 0.00051 -0.02345 0.06266 0.03927 0.04716 D30 -3.08374 -0.00053 -0.01197 0.01672 0.00538 -3.07837 D31 3.08259 0.00183 -0.01265 0.05941 0.04650 3.12908 D32 -0.00904 0.00078 -0.00116 0.01346 0.01260 0.00356 D33 0.07427 -0.00096 0.03304 -0.09591 -0.06262 0.01165 D34 -3.09354 -0.00072 0.09335 -0.17015 -0.07594 3.11371 D35 -3.11764 0.00005 0.02219 -0.05117 -0.02885 3.13670 D36 -0.00226 0.00029 0.08250 -0.12541 -0.04217 -0.04442 D37 -0.11383 0.00033 -0.02599 0.07630 0.05034 -0.06349 D38 -2.32668 0.00272 0.00131 0.02467 0.02596 -2.30073 D39 2.06417 -0.00052 -0.02662 0.09487 0.06832 2.13249 D40 3.05251 0.00011 -0.08402 0.14592 0.06249 3.11500 D41 0.83966 0.00250 -0.05672 0.09429 0.03811 0.87777 D42 -1.05267 -0.00074 -0.08465 0.16448 0.08047 -0.97220 D43 2.89766 0.01329 0.07829 0.16831 0.24532 -3.14020 D44 -0.01054 -0.00867 -0.08044 -0.06958 -0.14962 -0.16016 D45 0.67314 0.01168 0.08527 0.12209 0.20649 0.87964 D46 -2.23506 -0.01027 -0.07346 -0.11579 -0.18845 -2.42351 D47 -1.31473 0.01011 0.08888 0.10598 0.19450 -1.12023 D48 2.06024 -0.01185 -0.06984 -0.13190 -0.20044 1.85981 Item Value Threshold Converged? Maximum Force 0.014368 0.000450 NO RMS Force 0.004711 0.000300 NO Maximum Displacement 0.751117 0.001800 NO RMS Displacement 0.203546 0.001200 NO Predicted change in Energy=-1.468924D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.397870 0.094625 -0.062590 2 6 0 -0.107550 0.029046 1.339605 3 7 0 1.014510 -0.039692 2.303180 4 6 0 1.115014 -0.078541 3.628830 5 6 0 0.091947 -0.115909 4.619479 6 6 0 0.452259 -0.151821 5.955455 7 6 0 1.825940 -0.210506 6.417463 8 6 0 2.793169 -0.178693 5.556813 9 6 0 2.554246 -0.069357 4.104954 10 1 0 3.141330 -0.811872 3.563866 11 7 0 3.320453 1.245831 3.588891 12 8 0 4.471951 1.321243 3.928012 13 8 0 2.762758 1.951712 2.782806 14 1 0 3.830523 -0.194272 5.852433 15 1 0 2.014121 -0.295148 7.476053 16 1 0 -0.340994 -0.191471 6.688191 17 1 0 -0.934493 -0.125042 4.340008 18 1 0 1.897139 0.000120 1.806834 19 8 0 -1.259018 0.033179 1.658922 20 1 0 -0.454071 0.142744 -0.728764 21 1 0 1.022786 0.976696 -0.198808 22 1 0 0.997293 -0.784760 -0.294967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491945 0.000000 3 N 2.448500 1.480615 0.000000 4 C 3.764420 2.597458 1.330021 0.000000 5 C 4.696774 3.289131 2.494428 1.424587 0.000000 6 C 6.023334 4.653189 3.697000 2.420288 1.384177 7 C 6.642557 5.438787 4.197013 2.880851 2.499685 8 C 6.114724 5.122711 3.710671 2.557999 2.859920 9 C 4.695239 3.839530 2.370244 1.515971 2.515913 10 H 4.636754 4.026127 2.590165 2.155911 3.301125 11 N 4.816646 4.276805 2.936494 2.572842 3.652355 12 O 5.833320 5.416775 4.055381 3.649374 4.661327 13 O 4.139776 3.744081 2.692973 2.748226 3.844692 14 H 6.845002 5.993655 4.533323 3.511665 3.937419 15 H 7.719801 6.500968 5.274760 3.956822 3.447738 16 H 6.797118 5.358217 4.592248 3.390044 2.114880 17 H 4.605031 3.116086 2.820383 2.169888 1.063845 18 H 2.398225 2.058620 1.013400 1.984333 3.344122 19 O 2.390116 1.194930 2.364172 3.086915 3.257642 20 H 1.082546 2.100275 3.373825 4.636768 5.382261 21 H 1.089552 2.131294 2.700566 3.971504 5.027538 22 H 1.089323 2.134194 2.702923 3.988582 5.041706 6 7 8 9 10 6 C 0.000000 7 C 1.450481 0.000000 8 C 2.374762 1.295091 0.000000 9 C 2.801696 2.428590 1.475444 0.000000 10 H 3.658752 3.199204 2.119899 1.090309 0.000000 11 N 3.972479 3.515011 2.485964 1.607207 2.065637 12 O 4.736915 3.942714 2.778688 2.375430 2.540341 13 O 4.452972 4.331691 3.497809 2.424102 2.896682 14 H 3.380101 2.082756 1.078766 2.167526 2.468594 15 H 2.184531 1.078513 2.074599 3.421553 4.104000 16 H 1.080613 2.183863 3.332140 3.882066 4.719416 17 H 2.129194 3.455881 3.921601 3.497092 4.205528 18 H 4.395659 4.615986 3.859688 2.391228 2.300979 19 O 4.628487 5.676272 5.626604 4.531508 4.868879 20 H 6.751813 7.509446 7.082116 5.697349 5.680217 21 H 6.282834 6.769752 6.131587 4.686359 4.673855 22 H 6.305985 6.787719 6.151083 4.721780 4.414547 11 12 13 14 15 11 N 0.000000 12 O 1.202762 0.000000 13 O 1.207917 2.151819 0.000000 14 H 2.730877 2.532116 3.894609 0.000000 15 H 4.380771 4.608931 5.256939 2.438367 0.000000 16 H 5.007763 5.750767 5.429414 4.254415 2.485567 17 H 4.532994 5.611694 4.517461 4.999760 4.307904 18 H 2.598720 3.588094 2.347452 4.488054 5.678109 19 O 5.115355 6.296974 4.595494 6.598537 6.682833 20 H 5.840032 6.880414 5.094259 7.860246 8.579204 21 H 4.438285 5.389443 3.587225 6.772892 7.842438 22 H 4.960315 5.860209 4.480830 6.794586 7.852542 16 17 18 19 20 16 H 0.000000 17 H 2.422936 0.000000 18 H 5.373415 3.801417 0.000000 19 O 5.117302 2.705286 3.159794 0.000000 20 H 7.425342 5.098525 3.460893 2.522099 0.000000 21 H 7.117251 5.064150 2.395995 3.089986 1.776917 22 H 7.134949 5.064585 2.417298 3.094777 1.776204 21 22 21 H 0.000000 22 H 1.764263 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 -3.544996 -0.889245 0.392829 2 6 0 -2.650700 0.257444 0.059301 3 7 0 -1.235956 -0.076355 0.340897 4 6 0 -0.073911 0.554316 0.196452 5 6 0 0.195136 1.873543 -0.269060 6 6 0 1.507662 2.308658 -0.331473 7 6 0 2.640478 1.515104 0.105444 8 6 0 2.449471 0.308904 0.536559 9 6 0 1.109853 -0.307147 0.589837 10 1 0 0.940251 -0.769959 1.562367 11 7 0 1.161581 -1.648539 -0.293964 12 8 0 2.077094 -2.384597 -0.035716 13 8 0 0.218203 -1.899941 -1.005231 14 1 0 3.261793 -0.328766 0.848400 15 1 0 3.624606 1.955336 0.075820 16 1 0 1.686137 3.316939 -0.676785 17 1 0 -0.598956 2.520321 -0.556916 18 1 0 -1.167891 -1.029745 0.677634 19 8 0 -3.011313 1.308919 -0.379124 20 1 0 -4.564616 -0.600067 0.172244 21 1 0 -3.274127 -1.764470 -0.196861 22 1 0 -3.456401 -1.149846 1.446804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1731167 0.6292711 0.4379855 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 787.0175988519 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= 1.48D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384845/Gau-25789.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998915 -0.000398 -0.006830 0.046066 Ang= -5.34 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) = -645.252315858 A.U. after 16 cycles NFock= 16 Conv=0.31D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001296612 0.000146033 -0.000038170 2 6 -0.011622427 0.000679439 0.001933944 3 7 -0.010379237 -0.004063296 -0.001609785 4 6 0.003836887 0.001159332 0.007828160 5 6 0.018163014 0.000844765 -0.000816918 6 6 0.002758362 -0.005350356 -0.012645221 7 6 -0.048726222 -0.001647182 0.028520680 8 6 0.042413553 0.002475435 -0.028548045 9 6 -0.004038917 0.006561245 -0.001723926 10 1 -0.000784265 -0.004886032 0.000407050 11 7 0.009835609 -0.002454416 -0.014736928 12 8 0.001794064 -0.001156218 0.011173579 13 8 -0.008226595 0.005136907 0.001319181 14 1 0.002890641 -0.000654582 0.001166723 15 1 -0.000021885 0.000779506 0.002741618 16 1 -0.001628351 0.001748161 0.001872409 17 1 -0.011525713 0.000967033 -0.005445163 18 1 0.000092647 0.000654149 0.001049272 19 8 0.011987966 -0.001121036 0.012512737 20 1 -0.001414224 0.000129336 -0.002199057 21 1 0.001675716 0.002433399 -0.001235943 22 1 0.001622764 -0.002381623 -0.001526198 ------------------------------------------------------------------- Cartesian Forces: Max 0.048726222 RMS 0.010896801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052329850 RMS 0.008862674 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 6 5 DE= 5.36D-03 DEPred=-1.47D-02 R=-3.65D-01 Trust test=-3.65D-01 RLast= 6.09D-01 DXMaxT set to 4.24D-01 ITU= -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00268 0.00385 0.00551 0.01113 Eigenvalues --- 0.01309 0.01455 0.01478 0.01607 0.01707 Eigenvalues --- 0.01986 0.02694 0.02845 0.02853 0.03930 Eigenvalues --- 0.05313 0.06786 0.07274 0.07453 0.07515 Eigenvalues --- 0.14950 0.15916 0.15980 0.15987 0.15997 Eigenvalues --- 0.16000 0.16005 0.16057 0.17670 0.19698 Eigenvalues --- 0.21266 0.22065 0.22598 0.23033 0.24433 Eigenvalues --- 0.24671 0.25016 0.25052 0.27558 0.27944 Eigenvalues --- 0.29606 0.30742 0.32006 0.32146 0.32195 Eigenvalues --- 0.32200 0.33115 0.33221 0.33382 0.34587 Eigenvalues --- 0.36693 0.44559 0.45819 0.48937 0.52081 Eigenvalues --- 0.53972 0.56137 0.93096 0.94264 1.02224 RFO step: Lambda=-4.78855202D-03 EMin= 2.30517685D-03 Quartic linear search produced a step of -0.62734. Iteration 1 RMS(Cart)= 0.15562742 RMS(Int)= 0.00663855 Iteration 2 RMS(Cart)= 0.01204922 RMS(Int)= 0.00209894 Iteration 3 RMS(Cart)= 0.00004516 RMS(Int)= 0.00209887 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00209887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81937 0.00579 0.01472 0.00076 0.01548 2.83485 R2 2.04572 0.00247 0.00288 0.00619 0.00906 2.05478 R3 2.05895 0.00309 0.00402 0.00541 0.00943 2.06838 R4 2.05852 0.00314 0.00417 0.00547 0.00964 2.06816 R5 2.79796 -0.00884 -0.04618 -0.00112 -0.04730 2.75066 R6 2.25809 -0.00821 0.00136 -0.00006 0.00130 2.25940 R7 2.51338 -0.00845 -0.00590 0.02565 0.01976 2.53313 R8 1.91505 -0.00041 -0.00059 0.00117 0.00058 1.91563 R9 2.69208 -0.01272 -0.03484 -0.00533 -0.04014 2.65194 R10 2.86477 0.00222 0.00203 -0.00556 -0.00333 2.86144 R11 2.61571 -0.01226 -0.00353 -0.01555 -0.01924 2.59647 R12 2.01038 0.01254 0.01892 0.00774 0.02666 2.03703 R13 2.74101 -0.00680 -0.02528 -0.01297 -0.03844 2.70257 R14 2.04206 0.00240 0.00353 0.00496 0.00848 2.05054 R15 2.44737 0.05233 0.05457 0.05957 0.11409 2.56145 R16 2.03809 0.00263 0.00401 0.00378 0.00779 2.04589 R17 2.78818 0.00487 0.01441 0.03000 0.04456 2.83274 R18 2.03857 0.00311 0.00345 0.00161 0.00506 2.04363 R19 2.06038 0.00270 0.00321 0.00854 0.01175 2.07213 R20 3.03718 0.00359 -0.04173 0.02726 -0.01447 3.02271 R21 2.27289 0.00480 0.00730 0.00265 0.00995 2.28284 R22 2.28263 0.00592 0.00488 0.00304 0.00792 2.29055 A1 1.88989 0.00079 -0.00169 0.00836 0.00666 1.89656 A2 1.92558 0.00087 0.00419 -0.00052 0.00368 1.92926 A3 1.92988 0.00089 0.00533 -0.00249 0.00285 1.93273 A4 1.91607 -0.00094 -0.00308 -0.00348 -0.00658 1.90949 A5 1.91523 -0.00096 -0.00351 -0.00290 -0.00642 1.90880 A6 1.88732 -0.00067 -0.00136 0.00089 -0.00045 1.88687 A7 1.93580 0.00927 0.02835 0.00285 0.03120 1.96700 A8 2.18639 0.01264 0.01936 -0.00400 0.01536 2.20175 A9 2.16099 -0.02191 -0.04771 0.00115 -0.04656 2.11443 A10 2.35644 -0.02926 -0.07242 -0.02301 -0.09534 2.26110 A11 1.91715 0.01551 0.04521 0.02531 0.07061 1.98776 A12 2.00811 0.01368 0.02797 -0.00304 0.02502 2.03313 A13 2.26478 -0.03551 -0.06940 -0.02272 -0.09231 2.17248 A14 1.96557 0.02603 0.04647 0.01488 0.06118 2.02675 A15 2.05280 0.00948 0.02276 0.00796 0.03115 2.08395 A16 2.07707 0.00703 0.00227 0.01406 0.01637 2.09344 A17 2.10650 -0.00577 -0.00491 -0.01429 -0.01924 2.08726 A18 2.09958 -0.00125 0.00266 0.00028 0.00290 2.10248 A19 2.15916 0.00095 0.00014 0.00170 0.00140 2.16057 A20 2.05367 -0.00023 -0.00268 0.00662 0.00372 2.05740 A21 2.06888 -0.00066 0.00232 -0.00584 -0.00373 2.06515 A22 2.08821 -0.00250 0.00416 -0.00364 0.00057 2.08878 A23 2.07265 0.00071 0.00940 0.00650 0.01603 2.08868 A24 2.12221 0.00178 -0.01417 -0.00261 -0.01667 2.10554 A25 2.13507 -0.00960 -0.01496 -0.00965 -0.02438 2.11069 A26 2.13614 0.00449 0.00027 -0.00195 -0.00193 2.13422 A27 2.01135 0.00512 0.01490 0.01220 0.02687 2.03822 A28 2.05143 -0.00540 -0.01602 -0.00934 -0.02574 2.02569 A29 1.92966 0.00048 0.00903 -0.02947 -0.02209 1.90757 A30 1.93554 0.00627 0.00859 0.00901 0.01809 1.95363 A31 1.92909 0.00091 -0.01585 -0.01940 -0.03720 1.89189 A32 1.87486 -0.00190 -0.01331 0.02019 0.00733 1.88219 A33 1.71250 0.00085 0.03458 0.03920 0.07442 1.78692 A34 2.00114 -0.00649 -0.02128 0.01948 0.01048 2.01163 A35 2.06277 0.00009 -0.01428 0.00441 0.00241 2.06519 A36 2.20624 0.00783 0.02557 -0.03772 0.00013 2.20637 D1 3.14098 -0.00000 -0.00036 0.00020 -0.00014 3.14084 D2 -0.00304 0.00000 0.00067 -0.00086 -0.00021 -0.00325 D3 -1.04490 -0.00014 -0.00268 0.00083 -0.00183 -1.04673 D4 2.09426 -0.00014 -0.00165 -0.00024 -0.00189 2.09237 D5 1.04213 0.00015 0.00180 0.00002 0.00182 1.04395 D6 -2.10189 0.00015 0.00283 -0.00105 0.00176 -2.10013 D7 3.10711 -0.00047 0.01659 -0.01225 0.00433 3.11144 D8 0.02927 0.00012 -0.00712 0.00298 -0.00408 0.02518 D9 -0.03210 -0.00053 0.01555 -0.01120 0.00430 -0.02780 D10 -3.10994 0.00006 -0.00816 0.00404 -0.00412 -3.11406 D11 0.04630 0.00001 -0.00894 -0.00014 -0.00933 0.03697 D12 -3.08638 -0.00038 0.00211 -0.01679 -0.01449 -3.10087 D13 3.12169 -0.00066 0.01579 -0.01526 0.00034 3.12203 D14 -0.01099 -0.00105 0.02685 -0.03191 -0.00482 -0.01581 D15 -3.14054 -0.00102 0.01454 -0.02336 -0.00787 3.13478 D16 0.01059 -0.00133 0.01245 -0.03035 -0.01713 -0.00654 D17 -0.00824 -0.00056 0.00327 -0.00600 -0.00244 -0.01068 D18 -3.14029 -0.00087 0.00118 -0.01299 -0.01171 3.13118 D19 -3.08893 0.00107 -0.00058 0.00873 0.00878 -3.08015 D20 -0.85196 -0.00195 -0.02841 -0.05563 -0.08281 -0.93478 D21 1.02844 0.00254 0.02306 -0.01975 0.00379 1.03223 D22 0.06040 0.00100 0.01057 -0.00554 0.00460 0.06500 D23 2.29737 -0.00202 -0.01726 -0.06989 -0.08700 2.21037 D24 -2.10541 0.00247 0.03420 -0.03401 -0.00040 -2.10581 D25 -0.04696 0.00013 0.00202 0.02008 0.02247 -0.02449 D26 -3.12937 -0.00112 0.00634 -0.02958 -0.02334 3.13048 D27 3.08514 0.00041 0.00408 0.02695 0.03169 3.11683 D28 0.00273 -0.00084 0.00840 -0.02271 -0.01412 -0.01139 D29 0.04716 -0.00072 -0.02464 -0.02363 -0.04834 -0.00118 D30 -3.07837 -0.00045 -0.00337 -0.04032 -0.04414 -3.12250 D31 3.12908 0.00055 -0.02917 0.02684 -0.00210 3.12698 D32 0.00356 0.00083 -0.00790 0.01015 0.00210 0.00566 D33 0.01165 0.00103 0.03928 0.01060 0.04959 0.06124 D34 3.11371 0.00162 0.04764 0.02999 0.07735 -3.09213 D35 3.13670 0.00074 0.01810 0.02787 0.04566 -3.10082 D36 -0.04442 0.00133 0.02645 0.04725 0.07342 0.02899 D37 -0.06349 -0.00068 -0.03158 0.00346 -0.02769 -0.09118 D38 -2.30073 0.00254 -0.01628 0.07260 0.05598 -2.24475 D39 2.13249 0.00208 -0.04286 0.02615 -0.01651 2.11598 D40 3.11500 -0.00125 -0.03921 -0.01437 -0.05344 3.06156 D41 0.87777 0.00197 -0.02391 0.05477 0.03023 0.90800 D42 -0.97220 0.00151 -0.05048 0.00832 -0.04226 -1.01446 D43 -3.14020 -0.00756 -0.15390 0.04475 -0.10911 3.03388 D44 -0.16016 0.00198 0.09386 -0.04395 0.04993 -0.11023 D45 0.87964 -0.00369 -0.12954 0.03502 -0.09451 0.78513 D46 -2.42351 0.00585 0.11822 -0.05367 0.06453 -2.35898 D47 -1.12023 -0.00445 -0.12202 0.03402 -0.08801 -1.20824 D48 1.85981 0.00509 0.12574 -0.05468 0.07103 1.93084 Item Value Threshold Converged? Maximum Force 0.052330 0.000450 NO RMS Force 0.008863 0.000300 NO Maximum Displacement 0.501077 0.001800 NO RMS Displacement 0.159822 0.001200 NO Predicted change in Energy=-5.379548D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221225 0.077303 -0.045134 2 6 0 -0.076895 0.002972 1.423202 3 7 0 1.127512 -0.036553 2.239639 4 6 0 1.253603 -0.072363 3.573690 5 6 0 0.176814 -0.121116 4.472317 6 6 0 0.413788 -0.163233 5.825065 7 6 0 1.721673 -0.190041 6.403006 8 6 0 2.811762 -0.175351 5.597546 9 6 0 2.669383 -0.052721 4.110347 10 1 0 3.246400 -0.857770 3.639907 11 7 0 3.465545 1.255302 3.648000 12 8 0 4.562070 1.390861 4.136450 13 8 0 2.932587 2.003498 2.857203 14 1 0 3.818592 -0.239620 5.987015 15 1 0 1.831266 -0.240927 7.478880 16 1 0 -0.443459 -0.189648 6.489802 17 1 0 -0.832524 -0.125462 4.093904 18 1 0 1.987489 0.014848 1.705409 19 8 0 -1.163225 -0.021166 1.922012 20 1 0 -0.719229 0.102735 -0.590306 21 1 0 0.799039 0.978150 -0.274536 22 1 0 0.803769 -0.791586 -0.366751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500137 0.000000 3 N 2.460590 1.455585 0.000000 4 C 3.766177 2.529921 1.340476 0.000000 5 C 4.522024 3.062167 2.428133 1.403346 0.000000 6 C 5.878280 4.432245 3.657968 2.404628 1.373994 7 C 6.625808 5.298165 4.208351 2.870186 2.473641 8 C 6.214061 5.079497 3.759189 2.556259 2.865665 9 C 4.824770 3.842641 2.424289 1.514206 2.519643 10 H 4.858557 4.086435 2.669239 2.143010 3.264647 11 N 5.054951 4.366570 3.019730 2.580873 3.659204 12 O 6.168794 5.550490 4.175116 3.661103 4.650736 13 O 4.414213 3.887859 2.793115 2.764334 3.836256 14 H 7.030527 6.005170 4.618006 3.525802 3.945998 15 H 7.700928 6.353881 5.290245 3.951281 3.433801 16 H 6.574075 5.083494 4.533793 3.376016 2.111796 17 H 4.275878 2.778511 2.699619 2.150667 1.077952 18 H 2.487567 2.083618 1.013708 2.009146 3.309503 19 O 2.407502 1.195621 2.312704 2.927750 2.882663 20 H 1.087342 2.115836 3.382076 4.611029 5.146178 21 H 1.094541 2.144888 2.731042 4.014853 4.912042 22 H 1.094423 2.147283 2.732792 4.030721 4.925361 6 7 8 9 10 6 C 0.000000 7 C 1.430139 0.000000 8 C 2.408774 1.355463 0.000000 9 C 2.835521 2.484613 1.499023 0.000000 10 H 3.644309 3.225736 2.118243 1.096524 0.000000 11 N 4.008125 3.566534 2.504980 1.599550 2.124421 12 O 4.740766 3.962876 2.766116 2.380519 2.652147 13 O 4.455029 4.341734 3.503065 2.422331 2.982945 14 H 3.409509 2.138359 1.081445 2.208506 2.493678 15 H 2.179538 1.082638 2.122521 3.476332 4.137731 16 H 1.085102 2.166870 3.375321 3.920503 4.709920 17 H 2.133457 3.443842 3.942620 3.502702 4.168934 18 H 4.413594 4.709571 3.983005 2.500654 2.467510 19 O 4.212003 5.332022 5.416073 4.413467 4.805816 20 H 6.520081 7.412836 7.129849 5.796809 5.877371 21 H 6.217419 6.841454 6.313712 4.877302 4.968203 22 H 6.235824 6.858136 6.323339 4.906205 4.692989 11 12 13 14 15 11 N 0.000000 12 O 1.208026 0.000000 13 O 1.212107 2.160327 0.000000 14 H 2.798290 2.576008 3.951242 0.000000 15 H 4.425518 4.614311 5.254547 2.484981 0.000000 16 H 5.044207 5.752529 5.422486 4.291896 2.480983 17 H 4.536379 5.603810 4.498663 5.022926 4.308965 18 H 2.738071 3.798926 2.484868 4.663673 5.781245 19 O 5.102344 6.298933 4.663639 6.433543 6.316174 20 H 6.066629 7.203722 5.369728 7.998136 8.469646 21 H 4.751142 5.812704 3.925704 7.057456 7.916255 22 H 5.233835 6.258332 4.768464 7.054373 7.931766 16 17 18 19 20 16 H 0.000000 17 H 2.428131 0.000000 18 H 5.370451 3.698252 0.000000 19 O 4.627219 2.199398 3.158356 0.000000 20 H 7.091507 4.691133 3.550262 2.554257 0.000000 21 H 6.975946 4.791995 2.502108 3.110295 1.780786 22 H 6.995014 4.797772 2.519004 3.114651 1.780256 21 22 21 H 0.000000 22 H 1.772143 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 -3.617474 -0.981236 0.324093 2 6 0 -2.631616 0.115504 0.049038 3 7 0 -1.264195 -0.264145 0.372693 4 6 0 -0.128496 0.433916 0.232075 5 6 0 -0.060070 1.751754 -0.245420 6 6 0 1.156282 2.383035 -0.344565 7 6 0 2.396542 1.785275 0.042389 8 6 0 2.407429 0.524803 0.540757 9 6 0 1.147314 -0.283166 0.620563 10 1 0 1.048699 -0.670564 1.641623 11 7 0 1.366151 -1.618040 -0.233124 12 8 0 2.422556 -2.176314 -0.055174 13 8 0 0.480932 -1.974339 -0.980547 14 1 0 3.314293 0.048802 0.887949 15 1 0 3.315302 2.350806 -0.047950 16 1 0 1.171422 3.398067 -0.727877 17 1 0 -0.965466 2.261778 -0.531974 18 1 0 -1.171547 -1.214660 0.712606 19 8 0 -2.885491 1.198532 -0.389263 20 1 0 -4.612077 -0.629065 0.061312 21 1 0 -3.378171 -1.870103 -0.268081 22 1 0 -3.599597 -1.262111 1.381709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1807041 0.6287730 0.4383560 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 786.7079280399 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= 1.30D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/384845/Gau-25789.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999958 0.004849 -0.002635 0.007305 Ang= 1.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999217 0.005097 0.003810 -0.039057 Ang= 4.54 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) = -645.263413883 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0039 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 0.000440683 0.000067813 -0.000003938 2 6 -0.004707268 0.000825693 -0.002364216 3 7 0.002919520 -0.002462494 0.006811941 4 6 0.001523386 0.003403846 -0.006342826 5 6 -0.001673898 -0.000680176 -0.000074526 6 6 -0.001114219 0.001036149 -0.000782246 7 6 0.012172480 -0.002049543 -0.007595992 8 6 -0.010490440 0.002945762 0.003608751 9 6 -0.002479614 -0.003982977 0.005656625 10 1 0.000601161 0.001382280 -0.000932385 11 7 0.007223807 0.009847085 0.000597688 12 8 -0.003728751 -0.007175009 0.001431601 13 8 -0.004270806 -0.005814854 -0.000849910 14 1 0.000339168 0.002377985 -0.000230871 15 1 0.000055221 -0.001185643 -0.000589087 16 1 0.000397851 0.000482889 -0.000135418 17 1 -0.000003453 0.000148732 -0.000900481 18 1 -0.000301341 0.001336486 -0.000032476 19 8 0.002817240 -0.000438268 0.002179945 20 1 0.000424013 -0.000039620 0.000377896 21 1 -0.000077318 -0.000407830 0.000084641 22 1 -0.000067422 0.000381696 0.000085284 ------------------------------------------------------------------- Cartesian Forces: Max 0.012172480 RMS 0.003573642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013071389 RMS 0.002377756 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 5 7 DE= -5.74D-03 DEPred=-5.38D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-01 DXNew= 7.1352D-01 1.1270D+00 Trust test= 1.07D+00 RLast= 3.76D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00267 0.00379 0.00551 0.01086 Eigenvalues --- 0.01358 0.01439 0.01513 0.01525 0.01702 Eigenvalues --- 0.01985 0.02708 0.02826 0.02848 0.04267 Eigenvalues --- 0.05561 0.06403 0.07146 0.07229 0.07401 Eigenvalues --- 0.15078 0.15834 0.15994 0.15998 0.16000 Eigenvalues --- 0.16001 0.16006 0.16056 0.17233 0.19813 Eigenvalues --- 0.21395 0.22099 0.22549 0.23495 0.24659 Eigenvalues --- 0.24802 0.25027 0.26705 0.27070 0.29463 Eigenvalues --- 0.30700 0.31773 0.32118 0.32189 0.32200 Eigenvalues --- 0.32861 0.33144 0.33327 0.34261 0.34648 Eigenvalues --- 0.40936 0.44560 0.47546 0.49849 0.52140 Eigenvalues --- 0.54442 0.55971 0.93381 0.94265 1.02136 RFO step: Lambda=-3.11646892D-03 EMin= 2.29012940D-03 Quartic linear search produced a step of -0.09374. Iteration 1 RMS(Cart)= 0.07247227 RMS(Int)= 0.00250850 Iteration 2 RMS(Cart)= 0.00355681 RMS(Int)= 0.00047353 Iteration 3 RMS(Cart)= 0.00000420 RMS(Int)= 0.00047352 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83485 -0.00039 0.00075 -0.00286 -0.00211 2.83274 R2 2.05478 -0.00056 -0.00042 0.00052 0.00010 2.05488 R3 2.06838 -0.00039 -0.00028 0.00037 0.00009 2.06847 R4 2.06816 -0.00036 -0.00028 0.00042 0.00014 2.06830 R5 2.75066 0.00078 -0.00247 0.00845 0.00599 2.75664 R6 2.25940 -0.00164 0.00008 -0.00232 -0.00224 2.25716 R7 2.53313 -0.00726 -0.00273 -0.00930 -0.01204 2.52109 R8 1.91563 -0.00017 -0.00014 0.00029 0.00015 1.91578 R9 2.65194 -0.00090 -0.00144 0.00236 0.00138 2.65332 R10 2.86144 -0.00202 0.00062 -0.00683 -0.00641 2.85502 R11 2.59647 -0.00073 0.00128 -0.00710 -0.00518 2.59129 R12 2.03703 0.00032 0.00033 0.00161 0.00194 2.03897 R13 2.70257 0.00181 -0.00017 0.00309 0.00314 2.70571 R14 2.05054 -0.00041 -0.00027 0.00018 -0.00009 2.05045 R15 2.56145 -0.01307 -0.00254 -0.02112 -0.02409 2.53736 R16 2.04589 -0.00052 -0.00013 -0.00030 -0.00044 2.04545 R17 2.83274 -0.00499 -0.00202 -0.01093 -0.01361 2.81913 R18 2.04363 0.00009 0.00004 0.00072 0.00077 2.04440 R19 2.07213 -0.00030 -0.00062 0.00111 0.00049 2.07262 R20 3.02271 -0.00330 -0.00488 0.00572 0.00084 3.02355 R21 2.28284 -0.00361 0.00016 -0.00422 -0.00407 2.27877 R22 2.29055 -0.00116 -0.00001 -0.00120 -0.00122 2.28933 A1 1.89656 -0.00014 -0.00088 0.00237 0.00150 1.89805 A2 1.92926 0.00003 0.00028 -0.00093 -0.00065 1.92861 A3 1.93273 0.00008 0.00053 -0.00141 -0.00088 1.93185 A4 1.90949 0.00011 0.00016 0.00031 0.00047 1.90996 A5 1.90880 0.00008 0.00008 0.00033 0.00041 1.90921 A6 1.88687 -0.00014 -0.00016 -0.00067 -0.00083 1.88604 A7 1.96700 0.00094 0.00131 0.00112 0.00243 1.96943 A8 2.20175 0.00312 0.00145 0.00860 0.01005 2.21180 A9 2.11443 -0.00405 -0.00276 -0.00971 -0.01248 2.10195 A10 2.26110 -0.00520 -0.00188 -0.02146 -0.02359 2.23751 A11 1.98776 0.00239 0.00014 0.01077 0.01067 1.99843 A12 2.03313 0.00277 0.00183 0.00871 0.01031 2.04343 A13 2.17248 -0.00266 -0.00172 -0.01128 -0.01251 2.15997 A14 2.02675 0.00336 0.00121 0.01329 0.01498 2.04173 A15 2.08395 -0.00070 0.00048 -0.00193 -0.00262 2.08133 A16 2.09344 -0.00235 -0.00120 -0.00298 -0.00444 2.08900 A17 2.08726 0.00031 0.00107 -0.00436 -0.00318 2.08408 A18 2.10248 0.00204 0.00012 0.00734 0.00757 2.11006 A19 2.16057 -0.00040 -0.00011 -0.00010 -0.00071 2.15985 A20 2.05740 0.00033 -0.00075 0.00273 0.00227 2.05967 A21 2.06515 0.00008 0.00070 -0.00248 -0.00149 2.06366 A22 2.08878 0.00121 0.00057 0.00425 0.00298 2.09176 A23 2.08868 -0.00047 -0.00010 -0.00368 -0.00315 2.08554 A24 2.10554 -0.00073 -0.00056 0.00014 0.00021 2.10575 A25 2.11069 0.00109 0.00005 0.00311 0.00064 2.11133 A26 2.13422 -0.00006 0.00022 0.00085 0.00233 2.13655 A27 2.03822 -0.00103 -0.00029 -0.00388 -0.00292 2.03530 A28 2.02569 0.00127 0.00002 0.00754 0.00588 2.03157 A29 1.90757 0.00037 0.00342 0.00019 0.00399 1.91156 A30 1.95363 -0.00002 -0.00041 0.00122 0.00136 1.95500 A31 1.89189 0.00045 0.00112 0.00974 0.01120 1.90309 A32 1.88219 -0.00110 -0.00268 -0.00085 -0.00275 1.87944 A33 1.78692 -0.00128 -0.00181 -0.02112 -0.02322 1.76370 A34 2.01163 -0.00582 -0.00416 -0.01316 -0.01710 1.99452 A35 2.06519 -0.00501 -0.00236 -0.01184 -0.01398 2.05120 A36 2.20637 0.01083 0.00381 0.02478 0.02880 2.23517 D1 3.14084 -0.00006 -0.00004 -0.00297 -0.00303 3.13781 D2 -0.00325 0.00004 0.00012 0.00175 0.00188 -0.00137 D3 -1.04673 -0.00000 -0.00023 -0.00166 -0.00190 -1.04863 D4 2.09237 0.00010 -0.00007 0.00306 0.00300 2.09537 D5 1.04395 -0.00011 0.00010 -0.00402 -0.00394 1.04001 D6 -2.10013 -0.00001 0.00026 0.00070 0.00097 -2.09916 D7 3.11144 -0.00053 0.00207 -0.02916 -0.02709 3.08435 D8 0.02518 0.00026 -0.00068 0.01575 0.01503 0.04021 D9 -0.02780 -0.00064 0.00192 -0.03364 -0.03169 -0.05949 D10 -3.11406 0.00015 -0.00083 0.01126 0.01043 -3.10362 D11 0.03697 -0.00010 -0.00046 0.00015 -0.00033 0.03664 D12 -3.10087 -0.00027 0.00167 -0.02459 -0.02288 -3.12376 D13 3.12203 -0.00092 0.00233 -0.04570 -0.04341 3.07862 D14 -0.01581 -0.00109 0.00446 -0.07044 -0.06596 -0.08177 D15 3.13478 0.00009 0.00291 -0.02465 -0.02154 3.11324 D16 -0.00654 -0.00002 0.00347 -0.01531 -0.01172 -0.01826 D17 -0.01068 0.00028 0.00072 0.00088 0.00153 -0.00916 D18 3.13118 0.00016 0.00127 0.01022 0.01135 -3.14065 D19 -3.08015 -0.00102 -0.00091 -0.05523 -0.05583 -3.13598 D20 -0.93478 0.00081 0.00352 -0.03655 -0.03308 -0.96786 D21 1.03223 -0.00052 0.00309 -0.06131 -0.05807 0.97416 D22 0.06500 -0.00118 0.00115 -0.07862 -0.07730 -0.01230 D23 2.21037 0.00066 0.00558 -0.05994 -0.05455 2.15582 D24 -2.10581 -0.00068 0.00515 -0.08469 -0.07953 -2.18534 D25 -0.02449 0.00015 -0.00180 0.02270 0.02087 -0.00362 D26 3.13048 -0.00002 0.00314 0.00904 0.01219 -3.14052 D27 3.11683 0.00026 -0.00236 0.01328 0.01089 3.12772 D28 -0.01139 0.00010 0.00258 -0.00039 0.00221 -0.00918 D29 -0.00118 0.00050 0.00085 0.04197 0.04279 0.04161 D30 -3.12250 0.00010 0.00363 0.00147 0.00521 -3.11729 D31 3.12698 0.00067 -0.00416 0.05573 0.05152 -3.10469 D32 0.00566 0.00027 -0.00138 0.01523 0.01394 0.01960 D33 0.06124 -0.00144 0.00122 -0.12636 -0.12497 -0.06373 D34 -3.09213 -0.00112 -0.00013 -0.11798 -0.11795 3.07311 D35 -3.10082 -0.00104 -0.00158 -0.08551 -0.08699 3.09537 D36 0.02899 -0.00071 -0.00293 -0.07713 -0.07996 -0.05097 D37 -0.09118 0.00169 -0.00212 0.14309 0.14096 0.04977 D38 -2.24475 -0.00008 -0.00768 0.12956 0.12206 -2.12268 D39 2.11598 0.00169 -0.00486 0.14975 0.14495 2.26093 D40 3.06156 0.00138 -0.00085 0.13513 0.13429 -3.08733 D41 0.90800 -0.00039 -0.00641 0.12160 0.11540 1.02340 D42 -1.01446 0.00139 -0.00358 0.14179 0.13828 -0.87618 D43 3.03388 0.00112 -0.01277 0.00905 -0.00435 3.02953 D44 -0.11023 -0.00093 0.00934 -0.07731 -0.06861 -0.17884 D45 0.78513 0.00034 -0.01050 -0.00103 -0.01090 0.77423 D46 -2.35898 -0.00172 0.01162 -0.08740 -0.07516 -2.43414 D47 -1.20824 0.00083 -0.00998 -0.00207 -0.01203 -1.22028 D48 1.93084 -0.00122 0.01213 -0.08843 -0.07629 1.85455 Item Value Threshold Converged? Maximum Force 0.013071 0.000450 NO RMS Force 0.002378 0.000300 NO Maximum Displacement 0.381705 0.001800 NO RMS Displacement 0.072519 0.001200 NO Predicted change in Energy=-2.052138D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193524 0.107437 -0.025026 2 6 0 -0.071717 -0.009773 1.445680 3 7 0 1.150539 -0.028909 2.241721 4 6 0 1.269521 -0.062968 3.570074 5 6 0 0.177235 -0.129592 4.449791 6 6 0 0.396967 -0.194357 5.801771 7 6 0 1.699385 -0.203268 6.396480 8 6 0 2.789491 -0.097793 5.619676 9 6 0 2.671403 -0.051889 4.133246 10 1 0 3.245861 -0.881196 3.702918 11 7 0 3.515046 1.205899 3.617279 12 8 0 4.597726 1.322873 4.135210 13 8 0 3.038399 1.871459 2.724262 14 1 0 3.789310 -0.037631 6.028506 15 1 0 1.793526 -0.279032 7.472121 16 1 0 -0.466742 -0.245976 6.456509 17 1 0 -0.825022 -0.138536 4.050301 18 1 0 2.003873 0.075654 1.704458 19 8 0 -1.139748 -0.085827 1.975025 20 1 0 -0.757387 0.111632 -0.552457 21 1 0 0.735636 1.032736 -0.244243 22 1 0 0.800358 -0.732831 -0.376637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499021 0.000000 3 N 2.464267 1.458753 0.000000 4 C 3.756535 2.512927 1.334106 0.000000 5 C 4.481119 3.016789 2.415166 1.404075 0.000000 6 C 5.838153 4.385119 3.642691 2.399809 1.371251 7 C 6.603022 5.261622 4.194479 2.862348 2.472239 8 C 6.216415 5.061275 3.755194 2.551937 2.862432 9 C 4.843191 3.840508 2.427225 1.510814 2.515375 10 H 4.918508 4.106194 2.692929 2.143144 3.246412 11 N 5.050298 4.365612 3.001300 2.579657 3.690202 12 O 6.179146 5.550966 4.158811 3.649230 4.663620 13 O 4.331706 3.853132 2.721812 2.754330 3.894600 14 H 7.042440 5.992546 4.615509 3.520492 3.943080 15 H 7.675713 6.314240 5.275706 3.942998 3.430628 16 H 6.524657 5.031923 4.519641 3.373367 2.110728 17 H 4.207877 2.714425 2.680638 2.150219 1.078977 18 H 2.503895 2.093403 1.013787 2.009729 3.303873 19 O 2.411466 1.194437 2.306465 2.889513 2.803717 20 H 1.087397 2.115994 3.386349 4.597184 5.094525 21 H 1.094587 2.143474 2.734822 4.004325 4.867933 22 H 1.094499 2.145732 2.733850 4.030554 4.903731 6 7 8 9 10 6 C 0.000000 7 C 1.431800 0.000000 8 C 2.401386 1.342714 0.000000 9 C 2.824417 2.467785 1.491819 0.000000 10 H 3.604599 3.179065 2.120367 1.096784 0.000000 11 N 4.056493 3.606430 2.497125 1.599995 2.106125 12 O 4.767157 3.980305 2.737086 2.366578 2.621514 13 O 4.551464 4.425227 3.510459 2.412299 2.928808 14 H 3.403522 2.128527 1.081850 2.200438 2.532844 15 H 2.178902 1.082408 2.111007 3.459819 4.083966 16 H 1.085053 2.167379 3.365308 3.909370 4.665747 17 H 2.136357 3.446937 3.940723 3.498482 4.152627 18 H 4.409425 4.710157 3.997025 2.522077 2.540067 19 O 4.125198 5.255829 5.359341 4.379948 4.780355 20 H 6.465476 7.377168 7.121756 5.808541 5.926205 21 H 6.178572 6.823176 6.315216 4.907751 5.054151 22 H 6.214934 6.853014 6.349464 4.929862 4.758704 11 12 13 14 15 11 N 0.000000 12 O 1.205874 0.000000 13 O 1.211462 2.173297 0.000000 14 H 2.726830 2.467605 3.889282 0.000000 15 H 4.475317 4.643771 5.358776 2.474966 0.000000 16 H 5.101353 5.787793 5.540687 4.282589 2.478179 17 H 4.564121 5.616860 4.552415 5.021507 4.311077 18 H 2.687002 3.767252 2.309797 4.679530 5.782386 19 O 5.102221 6.290425 4.674317 6.381900 6.233738 20 H 6.069414 7.219318 5.314308 8.000237 8.429331 21 H 4.760930 5.846326 3.849442 7.058186 7.898237 22 H 5.203803 6.245213 4.626741 7.102323 7.924350 16 17 18 19 20 16 H 0.000000 17 H 2.435107 0.000000 18 H 5.365573 3.681236 0.000000 19 O 4.534566 2.099667 3.159372 0.000000 20 H 7.024099 4.610047 3.566442 2.563855 0.000000 21 H 6.926825 4.717059 2.514332 3.113423 1.781163 22 H 6.966667 4.753191 2.536347 3.116559 1.780617 21 22 21 H 0.000000 22 H 1.771706 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 -3.606277 -0.993077 0.264035 2 6 0 -2.614068 0.109926 0.049629 3 7 0 -1.245117 -0.293218 0.351966 4 6 0 -0.125487 0.418653 0.212293 5 6 0 -0.097803 1.749859 -0.233298 6 6 0 1.099012 2.414236 -0.314332 7 6 0 2.358233 1.830610 0.037511 8 6 0 2.413874 0.547727 0.429936 9 6 0 1.170791 -0.262528 0.584063 10 1 0 1.108966 -0.630213 1.615528 11 7 0 1.380334 -1.631331 -0.217470 12 8 0 2.456215 -2.147650 -0.044184 13 8 0 0.441275 -2.057059 -0.853524 14 1 0 3.348456 0.047210 0.645433 15 1 0 3.259461 2.426106 -0.031609 16 1 0 1.088665 3.442314 -0.661159 17 1 0 -1.022161 2.239090 -0.498639 18 1 0 -1.143710 -1.263566 0.627473 19 8 0 -2.849516 1.219954 -0.323311 20 1 0 -4.599560 -0.621238 0.024126 21 1 0 -3.372938 -1.848676 -0.377543 22 1 0 -3.587151 -1.333583 1.304044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1770205 0.6404935 0.4371571 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 788.9288697980 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-1704971/384845/Gau-25789.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999991 0.001884 -0.001695 -0.003414 Ang= 0.49 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) = -645.264859051 A.U. after 14 cycles NFock= 14 Conv=0.52D-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 -0.000014551 0.000227339 -0.000134688 2 6 -0.000452428 -0.000166994 -0.001207764 3 7 0.000460447 -0.001914580 0.000692136 4 6 0.000672322 0.000399590 -0.002630290 5 6 -0.001992913 -0.000876322 0.001230123 6 6 -0.000886150 -0.002318846 0.001056208 7 6 0.001865715 -0.000046966 0.000307213 8 6 -0.000930119 -0.001111940 -0.001015182 9 6 -0.001581132 0.005020074 0.003397166 10 1 -0.000283324 -0.000065691 0.000167057 11 7 0.004977555 -0.004121451 -0.002475894 12 8 -0.003006004 0.001417525 0.000120976 13 8 0.000683907 0.001380007 0.001111669 14 1 0.000144083 -0.000943942 -0.000536133 15 1 -0.000130223 0.001199530 -0.000155173 16 1 0.000324749 0.000625454 -0.000142400 17 1 0.001342412 0.000468204 0.000815457 18 1 -0.000459014 0.000999668 0.000245291 19 8 -0.000939142 -0.000116993 -0.001495493 20 1 0.000412906 -0.000020678 0.000340799 21 1 -0.000078818 -0.000447496 0.000094806 22 1 -0.000130278 0.000414506 0.000214117 ------------------------------------------------------------------- Cartesian Forces: Max 0.005020074 RMS 0.001491517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005327730 RMS 0.001200333 Search for a local minimum. Step number 8 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -1.45D-03 DEPred=-2.05D-03 R= 7.04D-01 TightC=F SS= 1.41D+00 RLast= 4.57D-01 DXNew= 1.2000D+00 1.3706D+00 Trust test= 7.04D-01 RLast= 4.57D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00296 0.00471 0.00551 0.01076 Eigenvalues --- 0.01337 0.01415 0.01511 0.01542 0.01701 Eigenvalues --- 0.01980 0.02713 0.02797 0.02848 0.04219 Eigenvalues --- 0.05363 0.06582 0.07235 0.07391 0.07406 Eigenvalues --- 0.15119 0.15847 0.15988 0.15993 0.16000 Eigenvalues --- 0.16000 0.16008 0.16050 0.17495 0.19951 Eigenvalues --- 0.21821 0.22179 0.22572 0.23522 0.24653 Eigenvalues --- 0.24828 0.25030 0.26694 0.27061 0.29505 Eigenvalues --- 0.30672 0.31847 0.32131 0.32186 0.32200 Eigenvalues --- 0.32648 0.33174 0.33332 0.34586 0.34672 Eigenvalues --- 0.39987 0.44564 0.47839 0.49953 0.52432 Eigenvalues --- 0.55032 0.56556 0.93296 0.94176 1.02128 RFO step: Lambda=-1.07567994D-03 EMin= 2.23010830D-03 Quartic linear search produced a step of -0.13010. Iteration 1 RMS(Cart)= 0.04961697 RMS(Int)= 0.00155982 Iteration 2 RMS(Cart)= 0.00201061 RMS(Int)= 0.00026614 Iteration 3 RMS(Cart)= 0.00000383 RMS(Int)= 0.00026612 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83274 -0.00046 0.00027 -0.00217 -0.00190 2.83084 R2 2.05488 -0.00053 -0.00001 -0.00147 -0.00148 2.05340 R3 2.06847 -0.00044 -0.00001 -0.00115 -0.00116 2.06731 R4 2.06830 -0.00046 -0.00002 -0.00119 -0.00121 2.06710 R5 2.75664 0.00220 -0.00078 0.00990 0.00913 2.76577 R6 2.25716 0.00018 0.00029 -0.00195 -0.00165 2.25551 R7 2.52109 0.00133 0.00157 -0.00690 -0.00533 2.51576 R8 1.91578 -0.00041 -0.00002 -0.00073 -0.00075 1.91503 R9 2.65332 0.00274 -0.00018 0.00697 0.00659 2.65991 R10 2.85502 0.00158 0.00083 0.00105 0.00193 2.85695 R11 2.59129 0.00112 0.00067 -0.00094 -0.00050 2.59079 R12 2.03897 -0.00155 -0.00025 -0.00220 -0.00245 2.03652 R13 2.70571 0.00039 -0.00041 0.00578 0.00532 2.71103 R14 2.05045 -0.00037 0.00001 -0.00118 -0.00117 2.04928 R15 2.53736 -0.00119 0.00313 -0.00870 -0.00537 2.53199 R16 2.04545 -0.00025 0.00006 -0.00088 -0.00083 2.04463 R17 2.81913 -0.00152 0.00177 -0.01474 -0.01272 2.80641 R18 2.04440 -0.00012 -0.00010 0.00016 0.00006 2.04446 R19 2.07262 -0.00016 -0.00006 -0.00025 -0.00031 2.07231 R20 3.02355 0.00076 -0.00011 0.00720 0.00709 3.03064 R21 2.27877 -0.00251 0.00053 -0.00456 -0.00404 2.27474 R22 2.28933 -0.00033 0.00016 -0.00115 -0.00099 2.28834 A1 1.89805 -0.00009 -0.00019 0.00004 -0.00015 1.89790 A2 1.92861 0.00003 0.00008 -0.00004 0.00005 1.92865 A3 1.93185 -0.00007 0.00011 -0.00071 -0.00060 1.93125 A4 1.90996 0.00010 -0.00006 0.00120 0.00114 1.91110 A5 1.90921 0.00012 -0.00005 0.00107 0.00102 1.91023 A6 1.88604 -0.00009 0.00011 -0.00153 -0.00142 1.88462 A7 1.96943 -0.00186 -0.00032 -0.00433 -0.00465 1.96478 A8 2.21180 -0.00104 -0.00131 0.00509 0.00379 2.21559 A9 2.10195 0.00291 0.00162 -0.00076 0.00086 2.10281 A10 2.23751 0.00533 0.00307 0.00407 0.00704 2.24455 A11 1.99843 -0.00269 -0.00139 -0.00600 -0.00749 1.99093 A12 2.04343 -0.00266 -0.00134 -0.00106 -0.00251 2.04092 A13 2.15997 0.00337 0.00163 0.00174 0.00308 2.16305 A14 2.04173 -0.00175 -0.00195 0.00557 0.00334 2.04507 A15 2.08133 -0.00162 0.00034 -0.00792 -0.00752 2.07381 A16 2.08900 0.00030 0.00058 -0.00005 0.00044 2.08944 A17 2.08408 0.00009 0.00041 -0.00143 -0.00102 2.08306 A18 2.11006 -0.00039 -0.00099 0.00160 0.00062 2.11067 A19 2.15985 -0.00024 0.00009 -0.00046 -0.00038 2.15948 A20 2.05967 0.00019 -0.00030 0.00116 0.00069 2.06036 A21 2.06366 0.00005 0.00019 -0.00058 -0.00055 2.06311 A22 2.09176 -0.00019 -0.00039 -0.00129 -0.00115 2.09061 A23 2.08554 0.00004 0.00041 -0.00295 -0.00287 2.08267 A24 2.10575 0.00016 -0.00003 0.00382 0.00345 2.10921 A25 2.11133 0.00132 -0.00008 0.00094 0.00056 2.11189 A26 2.13655 -0.00015 -0.00030 0.00498 0.00307 2.13961 A27 2.03530 -0.00117 0.00038 -0.00556 -0.00674 2.02856 A28 2.03157 0.00048 -0.00076 0.00721 0.00662 2.03819 A29 1.91156 -0.00084 -0.00052 -0.01272 -0.01314 1.89841 A30 1.95500 0.00249 -0.00018 0.02436 0.02374 1.97873 A31 1.90309 -0.00044 -0.00146 -0.00783 -0.00938 1.89371 A32 1.87944 -0.00111 0.00036 0.00604 0.00580 1.88524 A33 1.76370 -0.00080 0.00302 -0.02150 -0.01826 1.74544 A34 1.99452 -0.00014 0.00223 -0.00814 -0.00585 1.98867 A35 2.05120 0.00175 0.00182 -0.00081 0.00107 2.05228 A36 2.23517 -0.00145 -0.00375 0.00933 0.00564 2.24081 D1 3.13781 -0.00001 0.00039 -0.00159 -0.00120 3.13661 D2 -0.00137 -0.00002 -0.00024 0.00057 0.00032 -0.00104 D3 -1.04863 0.00008 0.00025 -0.00012 0.00013 -1.04850 D4 2.09537 0.00007 -0.00039 0.00205 0.00165 2.09703 D5 1.04001 -0.00006 0.00051 -0.00251 -0.00199 1.03802 D6 -2.09916 -0.00007 -0.00013 -0.00034 -0.00047 -2.09963 D7 3.08435 -0.00040 0.00352 -0.03101 -0.02747 3.05689 D8 0.04021 -0.00002 -0.00196 0.00722 0.00525 0.04546 D9 -0.05949 -0.00039 0.00412 -0.03301 -0.02887 -0.08836 D10 -3.10362 -0.00001 -0.00136 0.00522 0.00384 -3.09978 D11 0.03664 -0.00024 0.00004 -0.00926 -0.00915 0.02748 D12 -3.12376 -0.00062 0.00298 -0.04784 -0.04490 3.11453 D13 3.07862 -0.00062 0.00565 -0.04856 -0.04288 3.03575 D14 -0.08177 -0.00100 0.00858 -0.08714 -0.07862 -0.16039 D15 3.11324 -0.00019 0.00280 -0.01840 -0.01567 3.09757 D16 -0.01826 -0.00062 0.00152 -0.03075 -0.02925 -0.04751 D17 -0.00916 0.00020 -0.00020 0.02086 0.02052 0.01136 D18 -3.14065 -0.00023 -0.00148 0.00851 0.00693 -3.13372 D19 -3.13598 0.00072 0.00726 -0.01282 -0.00564 3.14157 D20 -0.96786 -0.00022 0.00430 -0.02860 -0.02426 -0.99211 D21 0.97416 -0.00033 0.00755 -0.04868 -0.04131 0.93285 D22 -0.01230 0.00041 0.01006 -0.04948 -0.03938 -0.05168 D23 2.15582 -0.00053 0.00710 -0.06526 -0.05799 2.09783 D24 -2.18534 -0.00064 0.01035 -0.08534 -0.07505 -2.26039 D25 -0.00362 -0.00021 -0.00271 0.00677 0.00398 0.00036 D26 -3.14052 -0.00069 -0.00159 -0.02345 -0.02503 3.11764 D27 3.12772 0.00023 -0.00142 0.01930 0.01778 -3.13769 D28 -0.00918 -0.00025 -0.00029 -0.01093 -0.01123 -0.02041 D29 0.04161 -0.00048 -0.00557 -0.00285 -0.00837 0.03324 D30 -3.11729 -0.00033 -0.00068 -0.03043 -0.03096 3.13494 D31 -3.10469 0.00000 -0.00670 0.02744 0.02068 -3.08400 D32 0.01960 0.00016 -0.00181 -0.00014 -0.00190 0.01770 D33 -0.06373 0.00107 0.01626 -0.02935 -0.01307 -0.07681 D34 3.07311 0.00117 0.01535 0.06419 0.07977 -3.13030 D35 3.09537 0.00091 0.01132 -0.00138 0.00993 3.10530 D36 -0.05097 0.00102 0.01040 0.09216 0.10277 0.05180 D37 0.04977 -0.00103 -0.01834 0.05440 0.03612 0.08589 D38 -2.12268 0.00011 -0.01588 0.07267 0.05665 -2.06603 D39 2.26093 0.00176 -0.01886 0.09812 0.07915 2.34008 D40 -3.08733 -0.00113 -0.01747 -0.03395 -0.05110 -3.13843 D41 1.02340 0.00001 -0.01501 -0.01568 -0.03057 0.99283 D42 -0.87618 0.00166 -0.01799 0.00977 -0.00806 -0.88424 D43 3.02953 -0.00083 0.00057 -0.06848 -0.06762 2.96191 D44 -0.17884 0.00153 0.00893 -0.06261 -0.05339 -0.23223 D45 0.77423 -0.00244 0.00142 -0.10071 -0.09955 0.67468 D46 -2.43414 -0.00008 0.00978 -0.09485 -0.08532 -2.51946 D47 -1.22028 -0.00120 0.00157 -0.08478 -0.08325 -1.30353 D48 1.85455 0.00117 0.00993 -0.07891 -0.06903 1.78552 Item Value Threshold Converged? Maximum Force 0.005328 0.000450 NO RMS Force 0.001200 0.000300 NO Maximum Displacement 0.211064 0.001800 NO RMS Displacement 0.049471 0.001200 NO Predicted change in Energy=-6.314225D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190880 0.122950 -0.023437 2 6 0 -0.083849 -0.041117 1.440005 3 7 0 1.136377 -0.010681 2.247589 4 6 0 1.255998 -0.038039 3.573207 5 6 0 0.166230 -0.136460 4.458615 6 6 0 0.392112 -0.209740 5.808876 7 6 0 1.699172 -0.192228 6.399987 8 6 0 2.780680 -0.061394 5.619936 9 6 0 2.657427 -0.030745 4.140292 10 1 0 3.209632 -0.883465 3.727360 11 7 0 3.559219 1.176953 3.592351 12 8 0 4.603091 1.311235 4.176548 13 8 0 3.150089 1.791692 2.632625 14 1 0 3.787365 -0.052841 6.016141 15 1 0 1.794846 -0.247808 7.476285 16 1 0 -0.467707 -0.261976 6.467649 17 1 0 -0.836167 -0.149805 4.063117 18 1 0 1.981256 0.157233 1.713790 19 8 0 -1.149104 -0.188325 1.957839 20 1 0 -0.752164 0.086081 -0.561987 21 1 0 0.684010 1.080347 -0.215765 22 1 0 0.847789 -0.673755 -0.384358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498018 0.000000 3 N 2.463612 1.463582 0.000000 4 C 3.754497 2.519078 1.331285 0.000000 5 C 4.489621 3.030451 2.417776 1.407561 0.000000 6 C 5.845260 4.397955 3.643668 2.402915 1.370984 7 C 6.605654 5.272895 4.194294 2.865460 2.474256 8 C 6.211982 5.067323 3.752203 2.552313 2.861757 9 C 4.841912 3.847889 2.428233 1.511833 2.513676 10 H 4.918762 4.097385 2.692556 2.134290 3.217926 11 N 5.052777 4.403207 3.014800 2.604111 3.740032 12 O 6.206409 5.593294 4.181680 3.658906 4.675587 13 O 4.312341 3.903830 2.729805 2.796460 3.994424 14 H 7.031509 5.993952 4.607765 3.517949 3.942778 15 H 7.678281 6.325258 5.275326 3.945678 3.430907 16 H 6.535756 5.047111 4.521630 3.376256 2.110414 17 H 4.222458 2.731028 2.684479 2.151664 1.077681 18 H 2.494911 2.092597 1.013389 2.005383 3.303731 19 O 2.412034 1.193562 2.310614 2.901123 2.826070 20 H 1.086612 2.114426 3.386690 4.598690 5.108759 21 H 1.093973 2.142164 2.731867 3.991775 4.857833 22 H 1.093860 2.143940 2.729486 4.029031 4.920121 6 7 8 9 10 6 C 0.000000 7 C 1.434616 0.000000 8 C 2.400617 1.339871 0.000000 9 C 2.819196 2.459787 1.485086 0.000000 10 H 3.567217 3.146781 2.107521 1.096620 0.000000 11 N 4.106880 3.635553 2.500145 1.603746 2.094221 12 O 4.765523 3.954343 2.699752 2.363860 2.638220 13 O 4.658405 4.498234 3.534745 2.415999 2.891099 14 H 3.405190 2.127749 1.081881 2.189991 2.502445 15 H 2.179304 1.081971 2.110130 3.452537 4.057107 16 H 1.084435 2.169057 3.363164 3.903399 4.627986 17 H 2.135401 3.448290 3.938665 3.496473 4.125467 18 H 4.407922 4.707667 3.993101 2.525955 2.578066 19 O 4.148047 5.276871 5.373106 4.390627 4.755314 20 H 6.479566 7.386175 7.121721 5.809508 5.918982 21 H 6.168130 6.813088 6.305158 4.909596 5.077752 22 H 6.227287 6.854491 6.337397 4.915354 4.746420 11 12 13 14 15 11 N 0.000000 12 O 1.203739 0.000000 13 O 1.210936 2.173880 0.000000 14 H 2.727490 2.431093 3.905970 0.000000 15 H 4.497543 4.604902 5.427457 2.477936 0.000000 16 H 5.153056 5.782485 5.658039 4.284068 2.477236 17 H 4.615335 5.633208 4.658965 5.020035 4.310632 18 H 2.656838 3.777687 2.209498 4.670801 5.779719 19 O 5.167583 6.345006 4.781095 6.391940 6.254888 20 H 6.085766 7.254893 5.323742 7.993647 8.438754 21 H 4.772621 5.891089 3.834173 7.053480 7.884516 22 H 5.156664 6.232523 4.525616 7.070575 7.928938 16 17 18 19 20 16 H 0.000000 17 H 2.435183 0.000000 18 H 5.363984 3.681234 0.000000 19 O 4.561591 2.128758 3.158817 0.000000 20 H 7.043993 4.631877 3.557500 2.565616 0.000000 21 H 6.913487 4.704577 2.501634 3.113582 1.780738 22 H 6.989283 4.784377 2.525374 3.115944 1.780098 21 22 21 H 0.000000 22 H 1.769780 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 -3.595709 -1.027370 0.217060 2 6 0 -2.628838 0.104979 0.052726 3 7 0 -1.244930 -0.296160 0.309548 4 6 0 -0.132643 0.422233 0.171525 5 6 0 -0.112668 1.768651 -0.238338 6 6 0 1.079824 2.442098 -0.301832 7 6 0 2.345595 1.853660 0.029358 8 6 0 2.406295 0.564705 0.390144 9 6 0 1.171061 -0.244555 0.547543 10 1 0 1.106966 -0.582818 1.588717 11 7 0 1.402060 -1.650553 -0.188534 12 8 0 2.511982 -2.096321 -0.053065 13 8 0 0.453521 -2.152231 -0.749746 14 1 0 3.334324 0.077869 0.658881 15 1 0 3.244766 2.449903 -0.052175 16 1 0 1.066616 3.471475 -0.642723 17 1 0 -1.037953 2.254551 -0.501291 18 1 0 -1.132153 -1.281293 0.518714 19 8 0 -2.887114 1.231022 -0.247125 20 1 0 -4.599218 -0.661300 0.017840 21 1 0 -3.358084 -1.838063 -0.477985 22 1 0 -3.549783 -1.429497 1.233286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1671289 0.6395205 0.4311773 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 787.5540254350 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= 1.15D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384845/Gau-25789.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999989 0.002129 -0.000121 -0.004276 Ang= 0.55 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) = -645.265399799 A.U. after 13 cycles NFock= 13 Conv=0.41D-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 -0.000128044 0.000006080 -0.000076581 2 6 0.000798677 0.000130347 0.000634350 3 7 -0.001396597 0.000746349 -0.002279016 4 6 0.000590130 -0.001898965 -0.000004126 5 6 0.000105742 -0.000309914 0.000595620 6 6 0.000319295 0.001469831 0.001024868 7 6 -0.002140207 0.001931907 0.001102699 8 6 0.001687898 -0.006794362 -0.000215775 9 6 0.000174310 0.005286764 -0.000734801 10 1 -0.000697645 -0.001249282 0.000043579 11 7 0.000547597 -0.005278706 0.002407854 12 8 -0.000398724 0.002812256 -0.001857425 13 8 0.000923565 0.001398145 -0.001036701 14 1 -0.000527103 0.002660814 0.000426375 15 1 0.000158651 -0.000580625 -0.000018847 16 1 0.000002369 -0.000577980 -0.000022339 17 1 0.000257454 -0.000102882 0.000158987 18 1 0.000815903 0.000614075 0.000490485 19 8 -0.001138476 -0.000232494 -0.000675553 20 1 0.000006939 -0.000027983 -0.000025120 21 1 0.000037827 -0.000066768 0.000048482 22 1 0.000000437 0.000063393 0.000012983 ------------------------------------------------------------------- Cartesian Forces: Max 0.006794362 RMS 0.001588179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003665697 RMS 0.000820778 Search for a local minimum. Step number 9 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -5.41D-04 DEPred=-6.31D-04 R= 8.56D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 2.0182D+00 9.4258D-01 Trust test= 8.56D-01 RLast= 3.14D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00419 0.00551 0.00558 0.01069 Eigenvalues --- 0.01181 0.01424 0.01511 0.01702 0.01850 Eigenvalues --- 0.01979 0.02740 0.02847 0.03001 0.03726 Eigenvalues --- 0.05409 0.06363 0.07241 0.07255 0.07390 Eigenvalues --- 0.15366 0.15828 0.15954 0.15995 0.15997 Eigenvalues --- 0.16000 0.16021 0.16047 0.18564 0.20326 Eigenvalues --- 0.21751 0.22115 0.22476 0.23573 0.24651 Eigenvalues --- 0.24827 0.25853 0.26902 0.28501 0.29472 Eigenvalues --- 0.30234 0.30787 0.32136 0.32161 0.32200 Eigenvalues --- 0.32205 0.33135 0.33295 0.33477 0.34625 Eigenvalues --- 0.40306 0.44628 0.46058 0.49941 0.52473 Eigenvalues --- 0.54289 0.56168 0.93112 0.94130 1.02057 RFO step: Lambda=-1.55796164D-03 EMin= 1.59126012D-03 Quartic linear search produced a step of -0.06022. Iteration 1 RMS(Cart)= 0.07685856 RMS(Int)= 0.00353612 Iteration 2 RMS(Cart)= 0.00433933 RMS(Int)= 0.00069693 Iteration 3 RMS(Cart)= 0.00001728 RMS(Int)= 0.00069681 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83084 0.00002 0.00011 -0.00049 -0.00037 2.83047 R2 2.05340 0.00001 0.00009 -0.00188 -0.00180 2.05160 R3 2.06731 -0.00005 0.00007 -0.00139 -0.00132 2.06598 R4 2.06710 -0.00005 0.00007 -0.00144 -0.00137 2.06573 R5 2.76577 0.00040 -0.00055 0.00659 0.00604 2.77181 R6 2.25551 0.00075 0.00010 -0.00043 -0.00033 2.25518 R7 2.51576 0.00198 0.00032 0.00169 0.00201 2.51777 R8 1.91503 0.00052 0.00005 -0.00031 -0.00026 1.91477 R9 2.65991 0.00103 -0.00040 0.00624 0.00546 2.66537 R10 2.85695 0.00066 -0.00012 0.00594 0.00605 2.86300 R11 2.59079 0.00060 0.00003 0.00250 0.00192 2.59271 R12 2.03652 -0.00030 0.00015 -0.00322 -0.00307 2.03345 R13 2.71103 -0.00087 -0.00032 0.00178 0.00120 2.71223 R14 2.04928 0.00001 0.00007 -0.00117 -0.00110 2.04818 R15 2.53199 0.00156 0.00032 0.00569 0.00637 2.53836 R16 2.04463 0.00003 0.00005 -0.00069 -0.00064 2.04399 R17 2.80641 0.00162 0.00077 -0.00697 -0.00559 2.80082 R18 2.04446 -0.00031 -0.00000 -0.00057 -0.00057 2.04389 R19 2.07231 0.00060 0.00002 0.00142 0.00144 2.07375 R20 3.03064 -0.00003 -0.00043 0.00335 0.00293 3.03357 R21 2.27474 -0.00093 0.00024 -0.00420 -0.00396 2.27078 R22 2.28834 0.00122 0.00006 0.00091 0.00097 2.28930 A1 1.89790 0.00006 0.00001 0.00015 0.00016 1.89806 A2 1.92865 -0.00006 -0.00000 0.00023 0.00023 1.92888 A3 1.93125 0.00001 0.00004 -0.00020 -0.00016 1.93109 A4 1.91110 0.00004 -0.00007 0.00134 0.00127 1.91237 A5 1.91023 -0.00001 -0.00006 0.00077 0.00070 1.91093 A6 1.88462 -0.00003 0.00009 -0.00226 -0.00218 1.88245 A7 1.96478 -0.00074 0.00028 -0.00782 -0.00755 1.95723 A8 2.21559 -0.00087 -0.00023 -0.00046 -0.00070 2.21489 A9 2.10281 0.00161 -0.00005 0.00826 0.00820 2.11101 A10 2.24455 0.00182 -0.00042 0.01979 0.01922 2.26377 A11 1.99093 -0.00007 0.00045 -0.00846 -0.00817 1.98277 A12 2.04092 -0.00176 0.00015 -0.01527 -0.01526 2.02566 A13 2.16305 0.00106 -0.00019 0.00793 0.00751 2.17056 A14 2.04507 -0.00048 -0.00020 0.00153 0.00110 2.04617 A15 2.07381 -0.00056 0.00045 -0.01014 -0.00927 2.06455 A16 2.08944 0.00089 -0.00003 0.00567 0.00508 2.09452 A17 2.08306 -0.00038 0.00006 -0.00281 -0.00271 2.08035 A18 2.11067 -0.00051 -0.00004 -0.00297 -0.00297 2.10771 A19 2.15948 -0.00008 0.00002 -0.00004 -0.00036 2.15911 A20 2.06036 0.00004 -0.00004 0.00016 0.00014 2.06049 A21 2.06311 0.00005 0.00003 -0.00075 -0.00070 2.06241 A22 2.09061 -0.00019 0.00007 -0.00264 -0.00181 2.08880 A23 2.08267 0.00022 0.00017 0.00060 0.00038 2.08304 A24 2.10921 -0.00002 -0.00021 0.00228 0.00168 2.11089 A25 2.11189 0.00035 -0.00003 0.00322 0.00125 2.11314 A26 2.13961 -0.00055 -0.00018 0.00637 0.00178 2.14139 A27 2.02856 0.00031 0.00041 0.00170 -0.00225 2.02630 A28 2.03819 -0.00035 -0.00040 0.00670 0.00626 2.04445 A29 1.89841 -0.00018 0.00079 -0.02643 -0.02592 1.87249 A30 1.97873 -0.00049 -0.00143 0.03569 0.03334 2.01207 A31 1.89371 -0.00040 0.00056 -0.02762 -0.02734 1.86637 A32 1.88524 0.00150 -0.00035 0.01925 0.01749 1.90273 A33 1.74544 -0.00005 0.00110 -0.01410 -0.01229 1.73315 A34 1.98867 0.00367 0.00035 0.00579 0.00610 1.99477 A35 2.05228 -0.00005 -0.00006 0.00287 0.00276 2.05504 A36 2.24081 -0.00358 -0.00034 -0.00777 -0.00815 2.23266 D1 3.13661 -0.00005 0.00007 -0.00418 -0.00410 3.13251 D2 -0.00104 0.00003 -0.00002 0.00293 0.00290 0.00186 D3 -1.04850 0.00000 -0.00001 -0.00230 -0.00230 -1.05080 D4 2.09703 0.00008 -0.00010 0.00482 0.00471 2.10174 D5 1.03802 -0.00007 0.00012 -0.00510 -0.00497 1.03305 D6 -2.09963 0.00001 0.00003 0.00202 0.00204 -2.09760 D7 3.05689 -0.00017 0.00165 -0.03344 -0.03180 3.02508 D8 0.04546 0.00006 -0.00032 0.00567 0.00539 0.05085 D9 -0.08836 -0.00024 0.00174 -0.04005 -0.03836 -0.12671 D10 -3.09978 -0.00002 -0.00023 -0.00095 -0.00116 -3.10095 D11 0.02748 -0.00047 0.00055 -0.03979 -0.03922 -0.01174 D12 3.11453 -0.00008 0.00270 -0.05495 -0.05234 3.06219 D13 3.03575 -0.00058 0.00258 -0.07932 -0.07664 2.95910 D14 -0.16039 -0.00019 0.00473 -0.09448 -0.08976 -0.25015 D15 3.09757 0.00046 0.00094 0.02224 0.02311 3.12068 D16 -0.04751 0.00033 0.00176 -0.01231 -0.01058 -0.05809 D17 0.01136 0.00007 -0.00124 0.03728 0.03604 0.04741 D18 -3.13372 -0.00007 -0.00042 0.00273 0.00235 -3.13137 D19 3.14157 0.00011 0.00034 -0.00441 -0.00420 3.13737 D20 -0.99211 -0.00085 0.00146 -0.05830 -0.05663 -1.04874 D21 0.93285 -0.00127 0.00249 -0.07220 -0.07003 0.86282 D22 -0.05168 0.00053 0.00237 -0.01820 -0.01597 -0.06765 D23 2.09783 -0.00043 0.00349 -0.07209 -0.06840 2.02943 D24 -2.26039 -0.00085 0.00452 -0.08599 -0.08180 -2.34219 D25 0.00036 -0.00032 -0.00024 -0.00918 -0.00935 -0.00899 D26 3.11764 0.00012 0.00151 -0.03964 -0.03813 3.07951 D27 -3.13769 -0.00018 -0.00107 0.02592 0.02488 -3.11281 D28 -0.02041 0.00026 0.00068 -0.00454 -0.00390 -0.02431 D29 0.03324 -0.00007 0.00050 -0.04266 -0.04216 -0.00892 D30 3.13494 0.00028 0.00186 -0.03613 -0.03438 3.10056 D31 -3.08400 -0.00051 -0.00125 -0.01216 -0.01337 -3.09737 D32 0.01770 -0.00016 0.00011 -0.00563 -0.00558 0.01211 D33 -0.07681 0.00068 0.00079 0.06140 0.06206 -0.01474 D34 -3.13030 -0.00086 -0.00480 -0.09756 -0.10262 3.05027 D35 3.10530 0.00032 -0.00060 0.05481 0.05419 -3.12370 D36 0.05180 -0.00122 -0.00619 -0.10414 -0.11049 -0.05869 D37 0.08589 -0.00090 -0.00218 -0.03184 -0.03385 0.05204 D38 -2.06603 -0.00006 -0.00341 0.02137 0.01777 -2.04826 D39 2.34008 -0.00050 -0.00477 0.04112 0.03642 2.37650 D40 -3.13843 0.00051 0.00308 0.11766 0.12064 -3.01779 D41 0.99283 0.00134 0.00184 0.17086 0.17226 1.16509 D42 -0.88424 0.00090 0.00049 0.19062 0.19091 -0.69333 D43 2.96191 -0.00029 0.00407 -0.11656 -0.11175 2.85016 D44 -0.23223 0.00022 0.00322 -0.10040 -0.09645 -0.32868 D45 0.67468 -0.00070 0.00599 -0.17096 -0.16567 0.50900 D46 -2.51946 -0.00019 0.00514 -0.15480 -0.15037 -2.66984 D47 -1.30353 -0.00073 0.00501 -0.14083 -0.13585 -1.43938 D48 1.78552 -0.00022 0.00416 -0.12467 -0.12054 1.66497 Item Value Threshold Converged? Maximum Force 0.003666 0.000450 NO RMS Force 0.000821 0.000300 NO Maximum Displacement 0.306392 0.001800 NO RMS Displacement 0.076847 0.001200 NO Predicted change in Energy=-1.007496D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193363 0.166370 -0.023501 2 6 0 -0.098218 -0.082453 1.424440 3 7 0 1.108555 0.002269 2.253871 4 6 0 1.234755 -0.038615 3.579599 5 6 0 0.155406 -0.166521 4.478497 6 6 0 0.390316 -0.223976 5.829017 7 6 0 1.700572 -0.171863 6.412505 8 6 0 2.778935 -0.071080 5.617976 9 6 0 2.641197 -0.031115 4.142802 10 1 0 3.154605 -0.917747 3.749681 11 7 0 3.607903 1.109183 3.557848 12 8 0 4.591710 1.309736 4.218037 13 8 0 3.296101 1.629556 2.509231 14 1 0 3.780695 0.054653 6.005895 15 1 0 1.802280 -0.184308 7.489273 16 1 0 -0.464685 -0.263111 6.493979 17 1 0 -0.849244 -0.183113 4.093400 18 1 0 1.940032 0.259936 1.735285 19 8 0 -1.159198 -0.335713 1.908546 20 1 0 -0.731726 0.081623 -0.585364 21 1 0 0.616475 1.164734 -0.163104 22 1 0 0.917353 -0.560333 -0.401248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497821 0.000000 3 N 2.459864 1.466777 0.000000 4 C 3.756174 2.534452 1.332348 0.000000 5 C 4.514448 3.065723 2.426096 1.410451 0.000000 6 C 5.868827 4.433847 3.653591 2.409838 1.372002 7 C 6.618781 5.303248 4.204170 2.874039 2.475471 8 C 6.210300 5.085655 3.756694 2.557445 2.861892 9 C 4.836215 3.859601 2.432728 1.515035 2.512007 10 H 4.917435 4.084767 2.696330 2.118401 3.176587 11 N 5.037265 4.439230 3.028590 2.636237 3.794042 12 O 6.216381 5.633631 4.207112 3.673527 4.682731 13 O 4.264109 3.953372 2.738362 2.859655 4.119206 14 H 7.016769 6.004540 4.606600 3.518156 3.940125 15 H 7.691123 6.356451 5.284458 3.953336 3.431805 16 H 6.564681 5.085977 4.530345 3.381140 2.110927 17 H 4.261226 2.774441 2.692807 2.151261 1.076055 18 H 2.480511 2.090052 1.013251 1.997008 3.300298 19 O 2.411289 1.193389 2.318659 2.934568 2.891618 20 H 1.085662 2.113662 3.384404 4.607431 5.146967 21 H 1.093272 2.141625 2.726763 3.979717 4.850699 22 H 1.093138 2.143102 2.720797 4.027415 4.954549 6 7 8 9 10 6 C 0.000000 7 C 1.435251 0.000000 8 C 2.402794 1.343242 0.000000 9 C 2.819039 2.460922 1.482129 0.000000 10 H 3.527925 3.124290 2.085306 1.097383 0.000000 11 N 4.157932 3.664432 2.514824 1.605295 2.085839 12 O 4.753866 3.920396 2.674441 2.368131 2.691897 13 O 4.785409 4.585452 3.581050 2.419769 2.836809 14 H 3.406405 2.131561 1.081579 2.185618 2.535360 15 H 2.179832 1.081632 2.113865 3.453421 4.043669 16 H 1.083850 2.168710 3.365312 3.902352 4.589006 17 H 2.133200 3.446728 3.937075 3.494097 4.085172 18 H 4.403911 4.703210 3.986053 2.524378 2.630573 19 O 4.217057 5.337675 5.416529 4.419013 4.726249 20 H 6.518946 7.412861 7.129480 5.809034 5.907193 21 H 6.155094 6.797088 6.294788 4.906158 5.107711 22 H 6.261558 6.869612 6.319486 4.888773 4.728980 11 12 13 14 15 11 N 0.000000 12 O 1.201644 0.000000 13 O 1.211447 2.168157 0.000000 14 H 2.671110 2.330110 3.865463 0.000000 15 H 4.515474 4.551271 5.506579 2.484278 0.000000 16 H 5.204809 5.763757 5.796888 4.285143 2.477085 17 H 4.671510 5.643413 4.793666 5.015028 4.308426 18 H 2.612422 3.781208 2.076962 4.654921 5.772755 19 O 5.247206 6.412035 4.906402 6.429867 6.319635 20 H 6.087238 7.274607 5.309991 7.987952 8.467094 21 H 4.774642 5.917594 3.812850 7.021476 7.860339 22 H 5.069594 6.191595 4.350281 7.044744 7.948887 16 17 18 19 20 16 H 0.000000 17 H 2.432501 0.000000 18 H 5.357369 3.679274 0.000000 19 O 4.638298 2.212000 3.160703 0.000000 20 H 7.092761 4.687722 3.543374 2.564467 0.000000 21 H 6.893795 4.699240 2.484823 3.113855 1.780191 22 H 7.038645 4.844070 2.506688 3.114107 1.779176 21 22 21 H 0.000000 22 H 1.767228 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 -3.582470 -1.055362 0.126764 2 6 0 -2.648794 0.113427 0.051604 3 7 0 -1.250531 -0.282314 0.250811 4 6 0 -0.137004 0.440463 0.137661 5 6 0 -0.105358 1.801580 -0.230757 6 6 0 1.092667 2.467051 -0.296126 7 6 0 2.358307 1.860154 0.003504 8 6 0 2.405366 0.572110 0.381694 9 6 0 1.167437 -0.232146 0.513642 10 1 0 1.089607 -0.528552 1.567367 11 7 0 1.409018 -1.676070 -0.144914 12 8 0 2.548850 -2.054165 -0.102790 13 8 0 0.444601 -2.265733 -0.580576 14 1 0 3.335505 0.043093 0.539157 15 1 0 3.264206 2.440533 -0.108019 16 1 0 1.086682 3.495188 -0.639097 17 1 0 -1.024709 2.296329 -0.491358 18 1 0 -1.123412 -1.281511 0.360920 19 8 0 -2.943187 1.255030 -0.133468 20 1 0 -4.598203 -0.700510 -0.018248 21 1 0 -3.338074 -1.791202 -0.643985 22 1 0 -3.504032 -1.549393 1.098737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1528049 0.6372008 0.4235747 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 785.2178240039 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= 1.20D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384845/Gau-25789.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.001768 -0.000108 -0.001147 Ang= 0.24 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) = -645.265621124 A.U. after 14 cycles NFock= 14 Conv=0.44D-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 -0.000065839 0.000000746 0.000104131 2 6 0.000533243 -0.000305555 0.002120996 3 7 -0.002669735 0.002477095 -0.001695028 4 6 0.000244283 -0.001174611 0.000093725 5 6 0.002392378 0.000461757 -0.000728633 6 6 0.001513657 0.002625371 0.000150625 7 6 -0.000631395 -0.002223847 -0.001749891 8 6 -0.002436646 0.007624755 0.003040055 9 6 0.002915949 -0.000983871 -0.002824019 10 1 -0.000703017 -0.001990350 -0.001516198 11 7 -0.003486994 -0.003424442 0.007440682 12 8 0.002100892 0.002268841 -0.002194530 13 8 -0.000846439 -0.000303983 -0.003416159 14 1 -0.000342564 -0.002495548 0.000663014 15 1 0.000324171 -0.000834526 0.000125786 16 1 -0.000356919 -0.001016065 0.000110261 17 1 -0.001481981 -0.000836778 -0.001186684 18 1 0.002907041 0.000097331 0.000239574 19 8 0.000279238 -0.000006773 0.001794019 20 1 -0.000494119 -0.000035444 -0.000386947 21 1 0.000099276 0.000385189 -0.000044282 22 1 0.000205521 -0.000309292 -0.000140496 ------------------------------------------------------------------- Cartesian Forces: Max 0.007624755 RMS 0.002044153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006869628 RMS 0.001684296 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.21D-04 DEPred=-1.01D-03 R= 2.20D-01 Trust test= 2.20D-01 RLast= 5.20D-01 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00141 0.00384 0.00551 0.01065 0.01142 Eigenvalues --- 0.01351 0.01494 0.01560 0.01716 0.01906 Eigenvalues --- 0.01979 0.02750 0.02853 0.02877 0.03498 Eigenvalues --- 0.05414 0.06295 0.07246 0.07384 0.07441 Eigenvalues --- 0.15276 0.15835 0.15948 0.15963 0.15989 Eigenvalues --- 0.15999 0.16001 0.16041 0.19060 0.20634 Eigenvalues --- 0.21952 0.22332 0.22730 0.23455 0.24661 Eigenvalues --- 0.24786 0.25685 0.26500 0.27434 0.29568 Eigenvalues --- 0.30678 0.31996 0.32088 0.32190 0.32200 Eigenvalues --- 0.32689 0.33179 0.33332 0.34565 0.35491 Eigenvalues --- 0.40485 0.44602 0.48683 0.49972 0.52507 Eigenvalues --- 0.54829 0.56176 0.93274 0.94083 1.02032 RFO step: Lambda=-1.09840562D-03 EMin= 1.40890173D-03 Quartic linear search produced a step of -0.41594. Iteration 1 RMS(Cart)= 0.05900064 RMS(Int)= 0.00249433 Iteration 2 RMS(Cart)= 0.00300791 RMS(Int)= 0.00016124 Iteration 3 RMS(Cart)= 0.00000864 RMS(Int)= 0.00016113 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83047 0.00041 0.00016 0.00018 0.00033 2.83081 R2 2.05160 0.00062 0.00075 0.00064 0.00139 2.05299 R3 2.06598 0.00040 0.00055 0.00023 0.00078 2.06677 R4 2.06573 0.00039 0.00057 0.00019 0.00076 2.06649 R5 2.77181 -0.00239 -0.00251 0.00061 -0.00190 2.76991 R6 2.25518 0.00048 0.00014 0.00062 0.00076 2.25594 R7 2.51777 -0.00199 -0.00084 0.00391 0.00307 2.52085 R8 1.91477 0.00229 0.00011 0.00310 0.00320 1.91797 R9 2.66537 -0.00220 -0.00227 0.00142 -0.00083 2.66454 R10 2.86300 -0.00155 -0.00252 0.00148 -0.00122 2.86178 R11 2.59271 -0.00061 -0.00080 -0.00040 -0.00099 2.59171 R12 2.03345 0.00182 0.00128 0.00054 0.00182 2.03527 R13 2.71223 -0.00155 -0.00050 -0.00346 -0.00377 2.70846 R14 2.04818 0.00039 0.00046 0.00043 0.00088 2.04906 R15 2.53836 -0.00110 -0.00265 0.00579 0.00313 2.54149 R16 2.04399 0.00017 0.00027 0.00033 0.00060 2.04459 R17 2.80082 0.00264 0.00232 0.00742 0.00955 2.81036 R18 2.04389 -0.00037 0.00024 -0.00116 -0.00092 2.04297 R19 2.07375 0.00182 -0.00060 0.00518 0.00458 2.07834 R20 3.03357 -0.00305 -0.00122 -0.00292 -0.00414 3.02943 R21 2.27078 0.00089 0.00165 -0.00224 -0.00060 2.27018 R22 2.28930 0.00304 -0.00040 0.00282 0.00242 2.29172 A1 1.89806 0.00010 -0.00006 0.00136 0.00130 1.89936 A2 1.92888 -0.00002 -0.00010 -0.00032 -0.00042 1.92846 A3 1.93109 -0.00003 0.00007 -0.00067 -0.00060 1.93049 A4 1.91237 -0.00005 -0.00053 0.00054 0.00001 1.91238 A5 1.91093 -0.00006 -0.00029 0.00005 -0.00024 1.91069 A6 1.88245 0.00006 0.00091 -0.00097 -0.00006 1.88238 A7 1.95723 0.00188 0.00314 -0.00201 0.00113 1.95837 A8 2.21489 0.00102 0.00029 -0.00172 -0.00142 2.21347 A9 2.11101 -0.00290 -0.00341 0.00370 0.00029 2.11131 A10 2.26377 -0.00687 -0.00799 -0.00073 -0.00866 2.25511 A11 1.98277 0.00504 0.00340 0.01009 0.01355 1.99631 A12 2.02566 0.00178 0.00635 -0.01176 -0.00535 2.02031 A13 2.17056 -0.00379 -0.00312 -0.00064 -0.00352 2.16704 A14 2.04617 0.00296 -0.00046 0.00551 0.00529 2.05147 A15 2.06455 0.00085 0.00385 -0.00444 -0.00112 2.06343 A16 2.09452 0.00034 -0.00211 0.00581 0.00365 2.09817 A17 2.08035 -0.00066 0.00113 -0.00442 -0.00317 2.07718 A18 2.10771 0.00035 0.00123 -0.00171 -0.00035 2.10736 A19 2.15911 -0.00009 0.00015 -0.00126 -0.00103 2.15808 A20 2.06049 -0.00005 -0.00006 0.00107 0.00102 2.06151 A21 2.06241 0.00018 0.00029 0.00017 0.00046 2.06287 A22 2.08880 0.00029 0.00075 -0.00139 -0.00082 2.08798 A23 2.08304 0.00011 -0.00016 0.00214 0.00206 2.08511 A24 2.11089 -0.00040 -0.00070 -0.00041 -0.00103 2.10986 A25 2.11314 -0.00028 -0.00052 0.00034 -0.00099 2.11214 A26 2.14139 -0.00073 -0.00074 -0.00201 -0.00272 2.13867 A27 2.02630 0.00114 0.00094 0.00452 0.00548 2.03178 A28 2.04445 -0.00114 -0.00260 -0.00252 -0.00526 2.03918 A29 1.87249 0.00014 0.01078 -0.02317 -0.01235 1.86015 A30 2.01207 -0.00343 -0.01387 0.00867 -0.00470 2.00737 A31 1.86637 0.00071 0.01137 -0.01296 -0.00157 1.86480 A32 1.90273 0.00363 -0.00728 0.02545 0.01880 1.92152 A33 1.73315 0.00052 0.00511 0.00037 0.00513 1.73828 A34 1.99477 0.00625 -0.00254 0.02357 0.02105 2.01582 A35 2.05504 -0.00431 -0.00115 -0.00672 -0.00785 2.04719 A36 2.23266 -0.00199 0.00339 -0.01665 -0.01324 2.21942 D1 3.13251 0.00004 0.00171 -0.00135 0.00035 3.13286 D2 0.00186 -0.00004 -0.00121 0.00102 -0.00018 0.00168 D3 -1.05080 0.00002 0.00096 -0.00002 0.00093 -1.04987 D4 2.10174 -0.00005 -0.00196 0.00235 0.00039 2.10213 D5 1.03305 0.00006 0.00207 -0.00187 0.00020 1.03325 D6 -2.09760 -0.00001 -0.00085 0.00051 -0.00034 -2.09793 D7 3.02508 0.00006 0.01323 -0.01729 -0.00407 3.02101 D8 0.05085 0.00002 -0.00224 0.00177 -0.00048 0.05037 D9 -0.12671 0.00016 0.01595 -0.01954 -0.00358 -0.13030 D10 -3.10095 0.00012 0.00048 -0.00048 0.00001 -3.10094 D11 -0.01174 -0.00011 0.01631 -0.03396 -0.01764 -0.02938 D12 3.06219 0.00020 0.02177 -0.02655 -0.00478 3.05741 D13 2.95910 0.00016 0.03188 -0.05167 -0.01979 2.93931 D14 -0.25015 0.00047 0.03733 -0.04426 -0.00693 -0.25708 D15 3.12068 0.00022 -0.00961 0.03616 0.02659 -3.13591 D16 -0.05809 0.00093 0.00440 0.02659 0.03101 -0.02708 D17 0.04741 -0.00018 -0.01499 0.02832 0.01342 0.06082 D18 -3.13137 0.00054 -0.00098 0.01875 0.01784 -3.11353 D19 3.13737 -0.00074 0.00175 -0.06978 -0.06799 3.06937 D20 -1.04874 -0.00045 0.02356 -0.10623 -0.08279 -1.13154 D21 0.86282 -0.00144 0.02913 -0.11564 -0.08637 0.77645 D22 -0.06765 -0.00063 0.00664 -0.06271 -0.05603 -0.12368 D23 2.02943 -0.00035 0.02845 -0.09916 -0.07083 1.95860 D24 -2.34219 -0.00134 0.03402 -0.10857 -0.07440 -2.41660 D25 -0.00899 0.00028 0.00389 0.00846 0.01239 0.00341 D26 3.07951 0.00109 0.01586 0.00803 0.02390 3.10341 D27 -3.11281 -0.00043 -0.01035 0.01824 0.00795 -3.10486 D28 -0.02431 0.00039 0.00162 0.01781 0.01946 -0.00485 D29 -0.00892 0.00065 0.01754 -0.00832 0.00920 0.00027 D30 3.10056 0.00063 0.01430 0.00381 0.01806 3.11862 D31 -3.09737 -0.00016 0.00556 -0.00792 -0.00233 -3.09970 D32 0.01211 -0.00018 0.00232 0.00421 0.00653 0.01865 D33 -0.01474 -0.00156 -0.02581 -0.03042 -0.05619 -0.07093 D34 3.05027 0.00049 0.04268 0.01606 0.05858 3.10885 D35 -3.12370 -0.00155 -0.02254 -0.04279 -0.06524 3.09425 D36 -0.05869 0.00050 0.04596 0.00369 0.04953 -0.00916 D37 0.05204 0.00153 0.01408 0.06487 0.07887 0.13092 D38 -2.04826 0.00154 -0.00739 0.10663 0.09940 -1.94886 D39 2.37650 -0.00089 -0.01515 0.10137 0.08628 2.46278 D40 -3.01779 -0.00032 -0.05018 0.02159 -0.02882 -3.04661 D41 1.16509 -0.00031 -0.07165 0.06334 -0.00830 1.15679 D42 -0.69333 -0.00275 -0.07941 0.05808 -0.02142 -0.71475 D43 2.85016 0.00028 0.04648 -0.12667 -0.08048 2.76967 D44 -0.32868 -0.00110 0.04012 -0.12172 -0.08189 -0.41057 D45 0.50900 0.00155 0.06891 -0.15641 -0.08717 0.42183 D46 -2.66984 0.00017 0.06255 -0.15145 -0.08858 -2.75841 D47 -1.43938 -0.00060 0.05650 -0.15024 -0.09377 -1.53314 D48 1.66497 -0.00198 0.05014 -0.14528 -0.09518 1.56979 Item Value Threshold Converged? Maximum Force 0.006870 0.000450 NO RMS Force 0.001684 0.000300 NO Maximum Displacement 0.348246 0.001800 NO RMS Displacement 0.059356 0.001200 NO Predicted change in Energy=-9.023952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184844 0.203184 -0.011055 2 6 0 -0.089241 -0.081085 1.433959 3 7 0 1.120131 0.015076 2.256552 4 6 0 1.244683 -0.046736 3.583261 5 6 0 0.161607 -0.192269 4.474270 6 6 0 0.382335 -0.240171 5.827020 7 6 0 1.682169 -0.145632 6.423442 8 6 0 2.764882 -0.001076 5.638851 9 6 0 2.646190 -0.027244 4.156646 10 1 0 3.138388 -0.949053 3.813730 11 7 0 3.629703 1.058755 3.506068 12 8 0 4.575644 1.368439 4.178734 13 8 0 3.368859 1.445272 2.386571 14 1 0 3.763409 0.104519 6.039547 15 1 0 1.776379 -0.169875 7.501008 16 1 0 -0.477871 -0.316421 6.482747 17 1 0 -0.838941 -0.234045 4.077877 18 1 0 1.950696 0.301706 1.748495 19 8 0 -1.141284 -0.368250 1.919633 20 1 0 -0.742513 0.108480 -0.568995 21 1 0 0.584409 1.213895 -0.133364 22 1 0 0.922703 -0.499357 -0.408333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497998 0.000000 3 N 2.460119 1.465772 0.000000 4 C 3.755639 2.529828 1.333975 0.000000 5 C 4.502784 3.052667 2.424879 1.410012 0.000000 6 C 5.858215 4.421162 3.654824 2.411539 1.371476 7 C 6.615618 5.294997 4.207694 2.875379 2.472561 8 C 6.214479 5.082670 3.761039 2.557057 2.858295 9 C 4.845725 3.859858 2.437418 1.514389 2.510234 10 H 4.967901 4.102958 2.725382 2.110310 3.141697 11 N 4.996920 4.407201 2.991406 2.629903 3.811846 12 O 6.179909 5.603219 4.179347 3.667780 4.691149 13 O 4.174847 3.898165 2.668172 2.858370 4.162511 14 H 7.030337 6.007395 4.615839 3.521391 3.938420 15 H 7.687864 6.348032 5.288591 3.955580 3.430617 16 H 6.548179 5.069189 4.530367 3.383334 2.111475 17 H 4.237766 2.752407 2.686493 2.149702 1.077018 18 H 2.494785 2.099239 1.014947 1.996555 3.297682 19 O 2.410956 1.193791 2.318286 2.926408 2.873093 20 H 1.086396 2.115307 3.385540 4.605895 5.132485 21 H 1.093686 2.141794 2.726878 3.979755 4.835944 22 H 1.093541 2.143134 2.721256 4.030057 4.951100 6 7 8 9 10 6 C 0.000000 7 C 1.433257 0.000000 8 C 2.401896 1.344897 0.000000 9 C 2.821441 2.466114 1.487180 0.000000 10 H 3.485926 3.094617 2.090272 1.099809 0.000000 11 N 4.197550 3.708707 2.533756 1.603104 2.089818 12 O 4.784173 3.962741 2.699327 2.381430 2.751309 13 O 4.857647 4.655344 3.610268 2.413238 2.796907 14 H 3.405237 2.131082 1.081093 2.193366 2.540655 15 H 2.179573 1.081948 2.115009 3.458566 4.007269 16 H 1.084318 2.167593 3.365569 3.905654 4.538855 17 H 2.133320 3.444632 3.934267 3.492150 4.049710 18 H 4.403153 4.703972 3.986157 2.528065 2.690763 19 O 4.195890 5.320314 5.406064 4.411969 4.715986 20 H 6.503526 7.405257 7.131001 5.816649 5.948785 21 H 6.138511 6.785654 6.288806 4.918898 5.175007 22 H 6.264089 6.882955 6.341163 4.902279 4.789290 11 12 13 14 15 11 N 0.000000 12 O 1.201327 0.000000 13 O 1.212728 2.161963 0.000000 14 H 2.710527 2.391619 3.911204 0.000000 15 H 4.572077 4.608665 5.594833 2.481823 0.000000 16 H 5.255844 5.803899 5.888935 4.285099 2.477897 17 H 4.686905 5.647641 4.835928 5.014419 4.308346 18 H 2.545831 3.732872 1.930304 4.662396 5.774443 19 O 5.226417 6.387714 4.883471 6.422866 6.301100 20 H 6.051895 7.239559 5.236961 7.998510 8.458561 21 H 4.747984 5.877757 3.762549 7.031471 7.849793 22 H 5.007805 6.154172 4.192464 7.071735 7.962098 16 17 18 19 20 16 H 0.000000 17 H 2.433220 0.000000 18 H 5.356601 3.673571 0.000000 19 O 4.611379 2.183446 3.168354 0.000000 20 H 7.069487 4.660476 3.558296 2.565065 0.000000 21 H 6.873372 4.675147 2.498044 3.113840 1.781134 22 H 7.034349 4.826993 2.519996 3.113946 1.779950 21 22 21 H 0.000000 22 H 1.767848 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 -3.576460 -1.022233 0.060837 2 6 0 -2.629513 0.138283 0.038684 3 7 0 -1.236987 -0.279338 0.225636 4 6 0 -0.120489 0.445677 0.140346 5 6 0 -0.089092 1.814512 -0.196461 6 6 0 1.107669 2.480615 -0.267302 7 6 0 2.376578 1.862462 -0.018344 8 6 0 2.428820 0.557947 0.304549 9 6 0 1.185021 -0.234626 0.495597 10 1 0 1.127648 -0.484825 1.565031 11 7 0 1.370402 -1.705880 -0.113490 12 8 0 2.504517 -2.094457 -0.190822 13 8 0 0.364814 -2.317924 -0.404872 14 1 0 3.361323 0.037498 0.472875 15 1 0 3.281604 2.447575 -0.114169 16 1 0 1.095299 3.523350 -0.564452 17 1 0 -1.013485 2.317381 -0.425783 18 1 0 -1.106538 -1.283416 0.295832 19 8 0 -2.912211 1.289862 -0.099465 20 1 0 -4.588760 -0.651281 -0.072956 21 1 0 -3.336090 -1.727880 -0.739433 22 1 0 -3.507065 -1.557550 1.011864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1387222 0.6471112 0.4228182 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 785.7021723643 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= 1.18D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384845/Gau-25789.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999983 0.000791 -0.001238 0.005674 Ang= 0.67 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) = -645.266588880 A.U. after 14 cycles NFock= 14 Conv=0.31D-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 -0.000108301 -0.000065722 -0.000146558 2 6 0.000870404 -0.000161097 0.001863250 3 7 -0.004804335 0.000642748 0.000581804 4 6 -0.000594441 0.001084409 -0.003648473 5 6 0.000819354 -0.000536618 0.000088530 6 6 0.000209136 0.001478357 -0.000192570 7 6 0.002061313 -0.000488928 -0.002657925 8 6 -0.001581181 0.000443168 0.000895410 9 6 0.003848776 0.001759350 -0.000780623 10 1 -0.000529244 -0.001102290 -0.000209544 11 7 -0.003009389 -0.002665787 0.008920926 12 8 0.000300391 -0.000143608 0.000023670 13 8 0.000378173 0.001140492 -0.005636430 14 1 -0.000029332 0.000196881 0.000391835 15 1 0.000303681 0.000085640 -0.000089621 16 1 -0.000161488 -0.000375176 -0.000151354 17 1 -0.000687435 -0.000724184 -0.000754112 18 1 0.002774555 -0.000481706 0.000409490 19 8 -0.000080828 -0.000139899 0.001200084 20 1 -0.000136366 0.000004216 -0.000036876 21 1 0.000061509 0.000093138 -0.000035749 22 1 0.000095048 -0.000043384 -0.000035164 ------------------------------------------------------------------- Cartesian Forces: Max 0.008920926 RMS 0.001834205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005485304 RMS 0.001360977 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -9.68D-04 DEPred=-9.02D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.52D-01 DXNew= 2.0182D+00 1.0554D+00 Trust test= 1.07D+00 RLast= 3.52D-01 DXMaxT set to 1.20D+00 ITU= 1 0 1 1 1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00118 0.00425 0.00551 0.01073 0.01172 Eigenvalues --- 0.01264 0.01503 0.01647 0.01800 0.01826 Eigenvalues --- 0.01979 0.02754 0.02823 0.02865 0.03457 Eigenvalues --- 0.05469 0.06529 0.07138 0.07253 0.07376 Eigenvalues --- 0.14514 0.15789 0.15941 0.15989 0.15994 Eigenvalues --- 0.16000 0.16013 0.16038 0.19981 0.21098 Eigenvalues --- 0.21482 0.22192 0.22445 0.23308 0.23981 Eigenvalues --- 0.24740 0.25559 0.26905 0.28279 0.29945 Eigenvalues --- 0.30766 0.31985 0.32145 0.32193 0.32200 Eigenvalues --- 0.33111 0.33289 0.33450 0.34515 0.36196 Eigenvalues --- 0.41343 0.44427 0.46007 0.50074 0.52715 Eigenvalues --- 0.54266 0.56159 0.93060 0.94316 1.02035 RFO step: Lambda=-1.32279238D-03 EMin= 1.17776667D-03 Quartic linear search produced a step of 0.19541. Iteration 1 RMS(Cart)= 0.06929175 RMS(Int)= 0.00515042 Iteration 2 RMS(Cart)= 0.00537388 RMS(Int)= 0.00016949 Iteration 3 RMS(Cart)= 0.00003185 RMS(Int)= 0.00016734 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83081 0.00023 0.00007 0.00061 0.00068 2.83148 R2 2.05299 0.00014 0.00027 0.00173 0.00200 2.05499 R3 2.06677 0.00011 0.00015 0.00111 0.00126 2.06803 R4 2.06649 0.00010 0.00015 0.00106 0.00121 2.06770 R5 2.76991 -0.00213 -0.00037 -0.00696 -0.00733 2.76257 R6 2.25594 0.00059 0.00015 0.00151 0.00166 2.25760 R7 2.52085 -0.00366 0.00060 -0.00340 -0.00280 2.51805 R8 1.91797 0.00193 0.00063 0.00616 0.00679 1.92476 R9 2.66454 -0.00101 -0.00016 -0.00307 -0.00332 2.66121 R10 2.86178 0.00218 -0.00024 0.00782 0.00752 2.86930 R11 2.59171 -0.00087 -0.00019 -0.00313 -0.00335 2.58836 R12 2.03527 0.00094 0.00036 0.00325 0.00360 2.03887 R13 2.70846 -0.00029 -0.00074 -0.00551 -0.00619 2.70227 R14 2.04906 0.00006 0.00017 0.00106 0.00123 2.05030 R15 2.54149 -0.00325 0.00061 -0.00974 -0.00904 2.53245 R16 2.04459 -0.00006 0.00012 0.00052 0.00064 2.04522 R17 2.81036 -0.00087 0.00187 0.00289 0.00479 2.81515 R18 2.04297 0.00014 -0.00018 0.00017 -0.00001 2.04296 R19 2.07834 0.00075 0.00090 0.00520 0.00609 2.08443 R20 3.02943 -0.00390 -0.00081 -0.01697 -0.01778 3.01165 R21 2.27018 0.00021 -0.00012 -0.00012 -0.00023 2.26995 R22 2.29172 0.00549 0.00047 0.00761 0.00809 2.29981 A1 1.89936 -0.00005 0.00025 0.00127 0.00152 1.90087 A2 1.92846 0.00004 -0.00008 -0.00032 -0.00040 1.92807 A3 1.93049 0.00001 -0.00012 -0.00082 -0.00094 1.92955 A4 1.91238 0.00000 0.00000 -0.00012 -0.00012 1.91226 A5 1.91069 0.00003 -0.00005 0.00014 0.00009 1.91078 A6 1.88238 -0.00003 -0.00001 -0.00016 -0.00017 1.88221 A7 1.95837 0.00111 0.00022 0.00403 0.00425 1.96261 A8 2.21347 0.00063 -0.00028 -0.00152 -0.00180 2.21166 A9 2.11131 -0.00174 0.00006 -0.00248 -0.00243 2.10888 A10 2.25511 -0.00445 -0.00169 -0.01978 -0.02154 2.23357 A11 1.99631 0.00390 0.00265 0.02918 0.03178 2.02809 A12 2.02031 0.00057 -0.00104 -0.00625 -0.00736 2.01295 A13 2.16704 -0.00414 -0.00069 -0.01742 -0.01807 2.14897 A14 2.05147 0.00486 0.00103 0.02051 0.02153 2.07299 A15 2.06343 -0.00073 -0.00022 -0.00426 -0.00473 2.05869 A16 2.09817 0.00004 0.00071 0.00315 0.00371 2.10188 A17 2.07718 -0.00041 -0.00062 -0.00440 -0.00495 2.07223 A18 2.10736 0.00037 -0.00007 0.00142 0.00142 2.10878 A19 2.15808 -0.00002 -0.00020 -0.00126 -0.00151 2.15657 A20 2.06151 -0.00022 0.00020 -0.00003 0.00012 2.06163 A21 2.06287 0.00025 0.00009 0.00186 0.00190 2.06477 A22 2.08798 0.00080 -0.00016 0.00306 0.00302 2.09101 A23 2.08511 -0.00007 0.00040 0.00208 0.00241 2.08752 A24 2.10986 -0.00072 -0.00020 -0.00509 -0.00536 2.10450 A25 2.11214 0.00001 -0.00019 0.00037 -0.00054 2.11160 A26 2.13867 -0.00039 -0.00053 -0.00545 -0.00681 2.13187 A27 2.03178 0.00038 0.00107 0.00397 0.00417 2.03596 A28 2.03918 -0.00012 -0.00103 -0.00387 -0.00499 2.03419 A29 1.86015 -0.00044 -0.00241 -0.00998 -0.01254 1.84761 A30 2.00737 0.00231 -0.00092 0.01469 0.01380 2.02118 A31 1.86480 0.00025 -0.00031 -0.00525 -0.00571 1.85909 A32 1.92152 -0.00245 0.00367 -0.00660 -0.00284 1.91868 A33 1.73828 0.00055 0.00100 0.01161 0.01264 1.75092 A34 2.01582 -0.00071 0.00411 0.00610 0.00998 2.02580 A35 2.04719 0.00133 -0.00153 0.00318 0.00141 2.04860 A36 2.21942 -0.00067 -0.00259 -0.01075 -0.01357 2.20585 D1 3.13286 0.00001 0.00007 0.00179 0.00185 3.13472 D2 0.00168 0.00001 -0.00004 -0.00041 -0.00045 0.00123 D3 -1.04987 0.00001 0.00018 0.00224 0.00243 -1.04744 D4 2.10213 0.00000 0.00008 0.00005 0.00012 2.10226 D5 1.03325 -0.00000 0.00004 0.00132 0.00136 1.03461 D6 -2.09793 -0.00001 -0.00007 -0.00088 -0.00095 -2.09888 D7 3.02101 0.00023 -0.00080 0.01208 0.01137 3.03239 D8 0.05037 -0.00012 -0.00009 -0.01141 -0.01159 0.03878 D9 -0.13030 0.00025 -0.00070 0.01414 0.01353 -0.11677 D10 -3.10094 -0.00010 0.00000 -0.00935 -0.00944 -3.11038 D11 -0.02938 0.00022 -0.00345 0.01584 0.01250 -0.01688 D12 3.05741 -0.00006 -0.00093 -0.00989 -0.01076 3.04665 D13 2.93931 0.00084 -0.00387 0.04244 0.03850 2.97781 D14 -0.25708 0.00055 -0.00135 0.01670 0.01524 -0.24184 D15 -3.13591 0.00040 0.00520 -0.00203 0.00351 -3.13241 D16 -0.02708 0.00039 0.00606 0.00394 0.01024 -0.01684 D17 0.06082 0.00053 0.00262 0.02315 0.02582 0.08664 D18 -3.11353 0.00052 0.00349 0.02912 0.03255 -3.08098 D19 3.06937 0.00006 -0.01329 -0.00302 -0.01610 3.05327 D20 -1.13154 -0.00002 -0.01618 -0.01964 -0.03560 -1.16713 D21 0.77645 0.00148 -0.01688 -0.00461 -0.02136 0.75509 D22 -0.12368 -0.00033 -0.01095 -0.02768 -0.03864 -0.16232 D23 1.95860 -0.00042 -0.01384 -0.04429 -0.05814 1.90046 D24 -2.41660 0.00109 -0.01454 -0.02927 -0.04390 -2.46050 D25 0.00341 -0.00043 0.00242 -0.01048 -0.00799 -0.00458 D26 3.10341 0.00001 0.00467 0.00607 0.01069 3.11410 D27 -3.10486 -0.00040 0.00155 -0.01645 -0.01474 -3.11959 D28 -0.00485 0.00004 0.00380 0.00011 0.00393 -0.00092 D29 0.00027 0.00004 0.00180 0.00250 0.00419 0.00446 D30 3.11862 0.00020 0.00353 0.00491 0.00830 3.12692 D31 -3.09970 -0.00038 -0.00046 -0.01402 -0.01448 -3.11418 D32 0.01865 -0.00023 0.00128 -0.01161 -0.01036 0.00828 D33 -0.07093 0.00011 -0.01098 -0.00868 -0.01969 -0.09062 D34 3.10885 0.00027 0.01145 0.02718 0.03838 -3.13596 D35 3.09425 -0.00006 -0.01275 -0.01123 -0.02395 3.07030 D36 -0.00916 0.00011 0.00968 0.02464 0.03412 0.02496 D37 0.13092 0.00002 0.01541 0.02105 0.03652 0.16744 D38 -1.94886 0.00048 0.01942 0.04024 0.05979 -1.88907 D39 2.46278 0.00078 0.01686 0.03225 0.04922 2.51200 D40 -3.04661 -0.00015 -0.00563 -0.01291 -0.01871 -3.06532 D41 1.15679 0.00031 -0.00162 0.00628 0.00456 1.16135 D42 -0.71475 0.00061 -0.00419 -0.00171 -0.00601 -0.72076 D43 2.76967 -0.00021 -0.01573 -0.13904 -0.15479 2.61489 D44 -0.41057 -0.00141 -0.01600 -0.17704 -0.19305 -0.60362 D45 0.42183 0.00022 -0.01703 -0.14093 -0.15801 0.26382 D46 -2.75841 -0.00098 -0.01731 -0.17892 -0.19627 -2.95469 D47 -1.53314 0.00049 -0.01832 -0.13827 -0.15655 -1.68969 D48 1.56979 -0.00071 -0.01860 -0.17627 -0.19481 1.37499 Item Value Threshold Converged? Maximum Force 0.005485 0.000450 NO RMS Force 0.001361 0.000300 NO Maximum Displacement 0.391834 0.001800 NO RMS Displacement 0.069332 0.001200 NO Predicted change in Energy=-8.105042D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133268 0.207944 -0.000294 2 6 0 -0.093484 -0.066555 1.455146 3 7 0 1.133901 0.042837 2.241710 4 6 0 1.267884 -0.023961 3.565766 5 6 0 0.179323 -0.200913 4.441494 6 6 0 0.379387 -0.251176 5.795574 7 6 0 1.665932 -0.137641 6.409383 8 6 0 2.754917 0.032858 5.647183 9 6 0 2.664726 -0.007859 4.160760 10 1 0 3.138389 -0.952171 3.843583 11 7 0 3.677080 1.046661 3.525941 12 8 0 4.520300 1.479262 4.263997 13 8 0 3.576209 1.271824 2.334204 14 1 0 3.745933 0.117971 6.070732 15 1 0 1.748729 -0.172491 7.487933 16 1 0 -0.488558 -0.362629 6.436986 17 1 0 -0.814088 -0.271216 4.026437 18 1 0 1.971226 0.320125 1.732375 19 8 0 -1.129920 -0.354960 1.974624 20 1 0 -0.810933 0.104491 -0.529765 21 1 0 0.524165 1.220166 -0.142487 22 1 0 0.862796 -0.494452 -0.414617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498357 0.000000 3 N 2.460713 1.461890 0.000000 4 C 3.749389 2.511942 1.332493 0.000000 5 C 4.460803 3.001790 2.410328 1.408253 0.000000 6 C 5.819231 4.370012 3.644953 2.411037 1.369703 7 C 6.599428 5.257857 4.205369 2.873591 2.467103 8 C 6.228780 5.069166 3.771610 2.558670 2.853423 9 C 4.875369 3.864132 2.455351 1.518369 2.508647 10 H 5.015177 4.115087 2.752091 2.106548 3.110941 11 N 5.069159 4.443489 3.020707 2.636673 3.824785 12 O 6.248718 5.618380 4.197697 3.650399 4.658173 13 O 4.293666 4.003829 2.735660 2.919618 4.260101 14 H 7.065182 6.006563 4.635706 3.526433 3.934058 15 H 7.669941 6.308683 5.286515 3.954323 3.427045 16 H 6.492365 5.006243 4.516317 3.382852 2.110499 17 H 4.164330 2.678188 2.660553 2.146616 1.078925 18 H 2.528402 2.118821 1.018540 1.993592 3.289638 19 O 2.410976 1.194669 2.313971 2.896680 2.797015 20 H 1.087455 2.117513 3.386333 4.594709 5.078118 21 H 1.094355 2.142330 2.728054 3.981471 4.811576 22 H 1.094182 2.143265 2.723647 4.028512 4.912750 6 7 8 9 10 6 C 0.000000 7 C 1.429982 0.000000 8 C 2.397048 1.340115 0.000000 9 C 2.820390 2.463887 1.489714 0.000000 10 H 3.451631 3.068374 2.090528 1.103034 0.000000 11 N 4.208372 3.709654 2.525441 1.593696 2.094377 12 O 4.742078 3.919755 2.668683 2.380197 2.828126 13 O 4.951796 4.716231 3.631169 2.409293 2.723246 14 H 3.397884 2.122835 1.081088 2.198371 2.544506 15 H 2.178387 1.082285 2.107829 3.454886 3.977480 16 H 1.084970 2.166381 3.361596 3.905159 4.497560 17 H 2.134158 3.441914 3.931549 3.491353 4.014873 18 H 4.401128 4.709263 4.002801 2.546678 2.727307 19 O 4.109555 5.247009 5.360042 4.393064 4.697672 20 H 6.446182 7.371924 7.132678 5.838994 5.986638 21 H 6.119345 6.787804 6.317139 4.960644 5.238508 22 H 6.233727 6.880358 6.372096 4.941437 4.849752 11 12 13 14 15 11 N 0.000000 12 O 1.201204 0.000000 13 O 1.217008 2.158341 0.000000 14 H 2.709828 2.391035 3.914310 0.000000 15 H 4.571898 4.561103 5.655674 2.466100 0.000000 16 H 5.273787 5.762213 6.002215 4.277386 2.479132 17 H 4.707217 5.619280 4.951700 5.012424 4.308101 18 H 2.579665 3.774981 1.960587 4.691673 5.780885 19 O 5.241982 6.366363 4.992332 6.385586 6.222258 20 H 6.121984 7.300150 5.367681 8.020708 8.420930 21 H 4.840283 5.954270 3.930858 7.085106 7.852539 22 H 5.081655 6.257980 4.247159 7.123714 7.958570 16 17 18 19 20 16 H 0.000000 17 H 2.434147 0.000000 18 H 5.352575 3.656553 0.000000 19 O 4.508224 2.077667 3.183007 0.000000 20 H 6.989832 4.571667 3.592239 2.566088 0.000000 21 H 6.842538 4.625481 2.533608 3.114350 1.782470 22 H 6.984842 4.752341 2.549849 3.114298 1.781393 21 22 21 H 0.000000 22 H 1.768796 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 -3.588637 -1.051652 0.018085 2 6 0 -2.629157 0.099193 0.012851 3 7 0 -1.243494 -0.328398 0.197856 4 6 0 -0.139919 0.415251 0.129697 5 6 0 -0.156715 1.792106 -0.165541 6 6 0 1.012999 2.501628 -0.232119 7 6 0 2.301929 1.923734 -0.009525 8 6 0 2.406384 0.618788 0.277027 9 6 0 1.193074 -0.221079 0.481351 10 1 0 1.144834 -0.445166 1.560304 11 7 0 1.439581 -1.683082 -0.103157 12 8 0 2.581656 -1.972242 -0.337557 13 8 0 0.475556 -2.420740 -0.190479 14 1 0 3.360785 0.143995 0.457145 15 1 0 3.186489 2.541896 -0.091800 16 1 0 0.958574 3.554611 -0.487898 17 1 0 -1.104495 2.268987 -0.361439 18 1 0 -1.088623 -1.332443 0.270880 19 8 0 -2.901292 1.255466 -0.114462 20 1 0 -4.597931 -0.669689 -0.116026 21 1 0 -3.351357 -1.751430 -0.789146 22 1 0 -3.528006 -1.598084 0.964114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1367125 0.6462577 0.4208247 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 785.4053908666 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= 1.15D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384845/Gau-25789.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999924 0.000384 0.000393 -0.012313 Ang= 1.41 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) = -645.266892362 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 -0.000178623 -0.000065791 -0.000347097 2 6 0.000980272 0.000549216 -0.001263827 3 7 0.001044679 0.002831877 0.001239730 4 6 -0.000346979 -0.000174672 -0.001785936 5 6 -0.001717658 -0.000241706 0.001685751 6 6 -0.001563919 0.000082886 0.000500114 7 6 0.000591234 0.000347190 0.002079031 8 6 0.001832647 -0.003383189 -0.002209664 9 6 0.003689523 0.002943018 -0.000029012 10 1 -0.000695756 0.000710596 0.000005006 11 7 -0.000158067 -0.004241252 0.003054602 12 8 -0.000395594 0.001168608 0.002024181 13 8 -0.005090699 -0.001361215 -0.003615934 14 1 -0.000103670 0.001711047 -0.000199664 15 1 -0.000175016 0.000160837 -0.000142432 16 1 0.000166865 0.000100623 -0.000333175 17 1 0.001192930 0.000024926 0.000932611 18 1 0.001112124 -0.000862334 -0.000553367 19 8 -0.000448024 -0.000258437 -0.001582544 20 1 0.000427219 0.000038465 0.000414669 21 1 -0.000044835 -0.000361716 0.000009553 22 1 -0.000118652 0.000281025 0.000117405 ------------------------------------------------------------------- Cartesian Forces: Max 0.005090699 RMS 0.001548508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009627525 RMS 0.002294644 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -3.03D-04 DEPred=-8.11D-04 R= 3.74D-01 Trust test= 3.74D-01 RLast= 4.65D-01 DXMaxT set to 1.20D+00 ITU= 0 1 0 1 1 1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00137 0.00426 0.00551 0.01045 0.01074 Eigenvalues --- 0.01250 0.01518 0.01646 0.01780 0.01971 Eigenvalues --- 0.01996 0.02756 0.02774 0.02863 0.03433 Eigenvalues --- 0.05471 0.06752 0.07166 0.07259 0.07368 Eigenvalues --- 0.13887 0.15772 0.15925 0.15974 0.15996 Eigenvalues --- 0.16001 0.16003 0.16040 0.20551 0.21001 Eigenvalues --- 0.21719 0.22329 0.22494 0.23151 0.23833 Eigenvalues --- 0.24841 0.25390 0.28001 0.28717 0.30485 Eigenvalues --- 0.31926 0.32114 0.32179 0.32200 0.32242 Eigenvalues --- 0.33194 0.33324 0.33730 0.34676 0.39807 Eigenvalues --- 0.43273 0.44225 0.49833 0.51706 0.54002 Eigenvalues --- 0.55866 0.70212 0.91605 0.93545 1.02039 RFO step: Lambda=-8.70156648D-04 EMin= 1.37098251D-03 Quartic linear search produced a step of -0.35195. Iteration 1 RMS(Cart)= 0.03849511 RMS(Int)= 0.00099086 Iteration 2 RMS(Cart)= 0.00110833 RMS(Int)= 0.00005089 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00005088 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83148 -0.00020 -0.00024 0.00141 0.00117 2.83266 R2 2.05499 -0.00058 -0.00070 -0.00023 -0.00093 2.05406 R3 2.06803 -0.00035 -0.00044 0.00005 -0.00039 2.06764 R4 2.06770 -0.00030 -0.00043 0.00009 -0.00033 2.06737 R5 2.76257 0.00090 0.00258 -0.00587 -0.00329 2.75928 R6 2.25760 -0.00024 -0.00058 0.00108 0.00050 2.25810 R7 2.51805 0.00178 0.00099 -0.00146 -0.00048 2.51757 R8 1.92476 0.00096 -0.00239 0.00610 0.00371 1.92847 R9 2.66121 0.00245 0.00117 -0.00075 0.00042 2.66164 R10 2.86930 -0.00251 -0.00265 0.00359 0.00095 2.87025 R11 2.58836 0.00149 0.00118 0.00085 0.00203 2.59039 R12 2.03887 -0.00146 -0.00127 0.00078 -0.00049 2.03839 R13 2.70227 0.00235 0.00218 -0.00109 0.00109 2.70336 R14 2.05030 -0.00034 -0.00043 -0.00001 -0.00044 2.04986 R15 2.53245 0.00162 0.00318 0.00265 0.00582 2.53827 R16 2.04522 -0.00016 -0.00022 -0.00003 -0.00025 2.04497 R17 2.81515 -0.00169 -0.00168 -0.00234 -0.00403 2.81112 R18 2.04296 -0.00004 0.00000 0.00014 0.00014 2.04310 R19 2.08443 -0.00091 -0.00214 0.00231 0.00017 2.08460 R20 3.01165 -0.00710 0.00626 -0.02846 -0.02220 2.98945 R21 2.26995 0.00139 0.00008 0.00175 0.00183 2.27177 R22 2.29981 0.00371 -0.00285 0.00920 0.00635 2.30616 A1 1.90087 -0.00022 -0.00053 -0.00061 -0.00114 1.89973 A2 1.92807 0.00008 0.00014 0.00064 0.00078 1.92885 A3 1.92955 0.00006 0.00033 0.00027 0.00060 1.93015 A4 1.91226 0.00008 0.00004 0.00009 0.00013 1.91239 A5 1.91078 0.00011 -0.00003 0.00050 0.00047 1.91125 A6 1.88221 -0.00010 0.00006 -0.00088 -0.00082 1.88139 A7 1.96261 -0.00122 -0.00149 0.00109 -0.00041 1.96220 A8 2.21166 -0.00119 0.00063 -0.00261 -0.00199 2.20968 A9 2.10888 0.00241 0.00085 0.00147 0.00232 2.11120 A10 2.23357 0.00726 0.00758 0.00418 0.01156 2.24514 A11 2.02809 -0.00349 -0.01119 0.01467 0.00329 2.03138 A12 2.01295 -0.00364 0.00259 -0.01316 -0.01078 2.00217 A13 2.14897 0.00963 0.00636 0.00685 0.01322 2.16219 A14 2.07299 -0.00897 -0.00758 -0.00251 -0.01007 2.06293 A15 2.05869 -0.00063 0.00167 -0.00448 -0.00279 2.05591 A16 2.10188 -0.00077 -0.00130 0.00095 -0.00035 2.10153 A17 2.07223 0.00080 0.00174 -0.00086 0.00088 2.07311 A18 2.10878 -0.00002 -0.00050 -0.00013 -0.00063 2.10814 A19 2.15657 0.00012 0.00053 0.00005 0.00059 2.15716 A20 2.06163 -0.00024 -0.00004 -0.00207 -0.00209 2.05954 A21 2.06477 0.00011 -0.00067 0.00212 0.00147 2.06624 A22 2.09101 -0.00061 -0.00106 0.00068 -0.00042 2.09059 A23 2.08752 0.00014 -0.00085 0.00214 0.00128 2.08880 A24 2.10450 0.00045 0.00189 -0.00297 -0.00109 2.10341 A25 2.11160 -0.00083 0.00019 -0.00351 -0.00322 2.10838 A26 2.13187 0.00077 0.00240 -0.00086 0.00164 2.13350 A27 2.03596 0.00016 -0.00147 0.00438 0.00302 2.03898 A28 2.03419 0.00266 0.00176 0.00211 0.00387 2.03806 A29 1.84761 0.00043 0.00441 -0.00721 -0.00271 1.84490 A30 2.02118 -0.00717 -0.00486 -0.01081 -0.01566 2.00552 A31 1.85909 -0.00076 0.00201 -0.00163 0.00039 1.85948 A32 1.91868 0.00396 0.00100 0.00352 0.00447 1.92315 A33 1.75092 0.00086 -0.00445 0.01631 0.01183 1.76275 A34 2.02580 0.00233 -0.00351 0.01091 0.00747 2.03327 A35 2.04860 -0.00681 -0.00050 -0.01080 -0.01122 2.03738 A36 2.20585 0.00461 0.00478 -0.00055 0.00430 2.21015 D1 3.13472 -0.00009 -0.00065 -0.00286 -0.00351 3.13121 D2 0.00123 0.00011 0.00016 0.00384 0.00399 0.00522 D3 -1.04744 -0.00009 -0.00085 -0.00275 -0.00360 -1.05104 D4 2.10226 0.00011 -0.00004 0.00395 0.00391 2.10616 D5 1.03461 -0.00013 -0.00048 -0.00326 -0.00373 1.03088 D6 -2.09888 0.00007 0.00033 0.00344 0.00377 -2.09510 D7 3.03239 0.00032 -0.00400 0.02462 0.02066 3.05305 D8 0.03878 -0.00041 0.00408 -0.02326 -0.01921 0.01957 D9 -0.11677 0.00012 -0.00476 0.01834 0.01361 -0.10316 D10 -3.11038 -0.00061 0.00332 -0.02954 -0.02626 -3.13664 D11 -0.01688 -0.00019 -0.00440 0.00790 0.00352 -0.01337 D12 3.04665 0.00017 0.00379 0.00545 0.00928 3.05593 D13 2.97781 0.00054 -0.01355 0.05741 0.04381 3.02162 D14 -0.24184 0.00089 -0.00536 0.05496 0.04957 -0.19227 D15 -3.13241 -0.00026 -0.00123 0.02070 0.01936 -3.11305 D16 -0.01684 -0.00006 -0.00360 0.01881 0.01514 -0.00171 D17 0.08664 -0.00025 -0.00909 0.02306 0.01393 0.10057 D18 -3.08098 -0.00006 -0.01146 0.02117 0.00971 -3.07127 D19 3.05327 -0.00122 0.00567 -0.02979 -0.02417 3.02910 D20 -1.16713 -0.00030 0.01253 -0.03580 -0.02335 -1.19049 D21 0.75509 -0.00244 0.00752 -0.02571 -0.01822 0.73688 D22 -0.16232 -0.00039 0.01360 -0.03160 -0.01801 -0.18033 D23 1.90046 0.00053 0.02046 -0.03761 -0.01719 1.88327 D24 -2.46050 -0.00161 0.01545 -0.02753 -0.01206 -2.47255 D25 -0.00458 0.00024 0.00281 -0.00629 -0.00351 -0.00809 D26 3.11410 0.00003 -0.00376 -0.00112 -0.00486 3.10924 D27 -3.11959 0.00002 0.00519 -0.00435 0.00078 -3.11882 D28 -0.00092 -0.00018 -0.00138 0.00083 -0.00057 -0.00149 D29 0.00446 0.00014 -0.00147 -0.00238 -0.00381 0.00065 D30 3.12692 -0.00058 -0.00292 -0.01160 -0.01448 3.11244 D31 -3.11418 0.00035 0.00509 -0.00751 -0.00241 -3.11659 D32 0.00828 -0.00037 0.00365 -0.01673 -0.01308 -0.00479 D33 -0.09062 -0.00043 0.00693 -0.00745 -0.00050 -0.09112 D34 -3.13596 -0.00166 -0.01351 -0.00785 -0.02129 3.12594 D35 3.07030 0.00030 0.00843 0.00181 0.01023 3.08053 D36 0.02496 -0.00093 -0.01201 0.00140 -0.01056 0.01440 D37 0.16744 0.00074 -0.01285 0.02422 0.01136 0.17880 D38 -1.88907 -0.00085 -0.02104 0.03329 0.01219 -1.87688 D39 2.51200 -0.00317 -0.01732 0.01385 -0.00352 2.50848 D40 -3.06532 0.00195 0.00658 0.02436 0.03101 -3.03431 D41 1.16135 0.00036 -0.00160 0.03342 0.03184 1.19320 D42 -0.72076 -0.00196 0.00211 0.01399 0.01613 -0.70463 D43 2.61489 -0.00004 0.05448 -0.14032 -0.08581 2.52907 D44 -0.60362 0.00192 0.06794 -0.14616 -0.07819 -0.68181 D45 0.26382 -0.00102 0.05561 -0.13643 -0.08078 0.18304 D46 -2.95469 0.00094 0.06908 -0.14227 -0.07315 -3.02784 D47 -1.68969 -0.00193 0.05510 -0.14338 -0.08835 -1.77805 D48 1.37499 0.00003 0.06856 -0.14922 -0.08073 1.29426 Item Value Threshold Converged? Maximum Force 0.009628 0.000450 NO RMS Force 0.002295 0.000300 NO Maximum Displacement 0.183022 0.001800 NO RMS Displacement 0.038419 0.001200 NO Predicted change in Energy=-5.847674D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160018 0.225861 -0.004113 2 6 0 -0.093315 -0.040474 1.449099 3 7 0 1.122695 0.050282 2.252289 4 6 0 1.253931 -0.034219 3.575354 5 6 0 0.174895 -0.220874 4.461158 6 6 0 0.387828 -0.264497 5.814594 7 6 0 1.679116 -0.138394 6.417225 8 6 0 2.762876 0.033975 5.642677 9 6 0 2.655730 -0.019314 4.159915 10 1 0 3.120517 -0.969015 3.845393 11 7 0 3.640264 1.030521 3.503330 12 8 0 4.438468 1.549318 4.237453 13 8 0 3.561859 1.174973 2.294079 14 1 0 3.755252 0.147896 6.056351 15 1 0 1.771207 -0.154934 7.495322 16 1 0 -0.474624 -0.379231 6.462412 17 1 0 -0.821738 -0.300004 4.056207 18 1 0 1.978622 0.295023 1.753370 19 8 0 -1.142189 -0.316486 1.950645 20 1 0 -0.777289 0.133247 -0.546668 21 1 0 0.566842 1.231837 -0.144344 22 1 0 0.886216 -0.487377 -0.405082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498979 0.000000 3 N 2.459456 1.460148 0.000000 4 C 3.751916 2.517155 1.332240 0.000000 5 C 4.487587 3.029353 2.418874 1.408477 0.000000 6 C 5.843774 4.397639 3.650908 2.411920 1.370778 7 C 6.608625 5.275734 4.206173 2.875390 2.468943 8 C 6.220766 5.074393 3.766323 2.560350 2.856323 9 C 4.860846 3.860858 2.448281 1.518873 2.507173 10 H 5.001098 4.114988 2.751043 2.104972 3.100898 11 N 5.006171 4.393918 2.977268 2.614086 3.806863 12 O 6.168270 5.553325 4.145158 3.617629 4.621870 13 O 4.213671 3.943552 2.686298 2.903505 4.256306 14 H 7.047057 6.006140 4.627177 3.527764 3.936951 15 H 7.680004 6.328219 5.286972 3.955793 3.429098 16 H 6.525707 5.039192 4.523389 3.382609 2.109969 17 H 4.210294 2.719369 2.675376 2.147152 1.078668 18 H 2.529991 2.120864 1.020505 1.988266 3.294191 19 O 2.410593 1.194934 2.314132 2.908736 2.836640 20 H 1.086962 2.116858 3.383930 4.598366 5.109832 21 H 1.094147 2.143279 2.729266 3.988877 4.845064 22 H 1.094006 2.144106 2.721511 4.022988 4.925169 6 7 8 9 10 6 C 0.000000 7 C 1.430557 0.000000 8 C 2.399895 1.343194 0.000000 9 C 2.818060 2.462398 1.487583 0.000000 10 H 3.441176 3.062987 2.089049 1.103124 0.000000 11 N 4.194920 3.701789 2.517879 1.581949 2.094107 12 O 4.710094 3.900487 2.660551 2.375873 2.869270 13 O 4.953844 4.719108 3.626756 2.393477 2.682916 14 H 3.401185 2.126624 1.081163 2.198494 2.557091 15 H 2.179585 1.082150 2.109831 3.453363 3.975594 16 H 1.084738 2.167635 3.365132 3.902583 4.485719 17 H 2.134534 3.443079 3.934194 3.490319 4.004172 18 H 4.397411 4.693516 3.976167 2.519671 2.697828 19 O 4.156171 5.286002 5.385486 4.403791 4.710257 20 H 6.479302 7.389420 7.130962 5.827591 5.974787 21 H 6.146544 6.794768 6.304527 4.945248 5.223314 22 H 6.243592 6.877089 6.353664 4.918278 4.826035 11 12 13 14 15 11 N 0.000000 12 O 1.202171 0.000000 13 O 1.220370 2.164550 0.000000 14 H 2.703731 2.395654 3.904738 0.000000 15 H 4.564501 4.542298 5.659330 2.469570 0.000000 16 H 5.260786 5.727846 6.006975 4.281892 2.482130 17 H 4.688862 5.578764 4.949401 5.014980 4.309515 18 H 2.522770 3.714130 1.890322 4.657650 5.763288 19 O 5.205489 6.313038 4.946763 6.407605 6.265574 20 H 6.059898 7.217838 5.289919 8.008995 8.441060 21 H 4.774095 5.855803 3.862547 7.056168 7.857362 22 H 5.016421 6.190295 4.148246 7.098243 7.956765 16 17 18 19 20 16 H 0.000000 17 H 2.432404 0.000000 18 H 5.352393 3.674116 0.000000 19 O 4.561318 2.129871 3.186271 0.000000 20 H 7.034305 4.623434 3.593243 2.563589 0.000000 21 H 6.879638 4.681807 2.544025 3.115617 1.781979 22 H 7.001861 4.780723 2.542522 3.113371 1.781143 21 22 21 H 0.000000 22 H 1.767960 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 -3.589239 -0.992356 0.014626 2 6 0 -2.618095 0.149312 -0.005670 3 7 0 -1.238946 -0.289017 0.188869 4 6 0 -0.121125 0.433896 0.136541 5 6 0 -0.090653 1.813464 -0.145722 6 6 0 1.104422 2.481362 -0.214566 7 6 0 2.373794 1.856476 -0.003136 8 6 0 2.432830 0.544676 0.279473 9 6 0 1.190388 -0.245898 0.489792 10 1 0 1.133883 -0.460557 1.570352 11 7 0 1.364813 -1.703868 -0.098820 12 8 0 2.476703 -2.019257 -0.429647 13 8 0 0.374565 -2.417105 -0.100994 14 1 0 3.370841 0.029268 0.432457 15 1 0 3.280564 2.439147 -0.099626 16 1 0 1.084402 3.536686 -0.464661 17 1 0 -1.021085 2.325731 -0.333881 18 1 0 -1.092948 -1.293405 0.295261 19 8 0 -2.881636 1.306570 -0.144113 20 1 0 -4.593877 -0.601260 -0.124063 21 1 0 -3.359959 -1.705026 -0.783302 22 1 0 -3.533881 -1.527653 0.967118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1368835 0.6515751 0.4236086 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 786.5346626036 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= 1.20D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384845/Gau-25789.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999911 -0.000214 -0.000544 0.013338 Ang= -1.53 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) = -645.267643076 A.U. after 14 cycles NFock= 14 Conv=0.24D-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 -0.000076885 0.000337228 0.000090286 2 6 -0.000112678 -0.000800798 -0.001384641 3 7 0.001416927 0.000988600 0.002073410 4 6 -0.000451873 -0.000353078 -0.002373641 5 6 -0.001903893 -0.000011385 0.001205973 6 6 -0.001489331 -0.000358760 -0.000842380 7 6 0.003252918 0.001408285 0.000251941 8 6 -0.001679938 -0.002599539 0.000933962 9 6 0.003341627 0.002387026 -0.000559842 10 1 -0.000335052 0.000765681 -0.000100589 11 7 -0.000109976 -0.003948310 0.002674303 12 8 -0.000951291 0.001188116 -0.000455017 13 8 -0.001039481 0.000190291 -0.001331830 14 1 -0.000178109 0.000707132 -0.000134350 15 1 -0.000278519 -0.000184301 -0.000087077 16 1 0.000191441 -0.000040964 -0.000097409 17 1 0.000551042 0.000251728 0.000249656 18 1 -0.000520511 -0.000213266 -0.000602467 19 8 0.000297511 0.000367485 0.000104165 20 1 0.000174057 0.000012627 0.000217236 21 1 -0.000017885 -0.000234171 0.000011067 22 1 -0.000080101 0.000140375 0.000157242 ------------------------------------------------------------------- Cartesian Forces: Max 0.003948310 RMS 0.001202645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003381772 RMS 0.000686482 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 Update second derivatives using D2CorX and points 12 13 DE= -7.51D-04 DEPred=-5.85D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 2.0182D+00 7.0036D-01 Trust test= 1.28D+00 RLast= 2.33D-01 DXMaxT set to 1.20D+00 ITU= 1 0 1 0 1 1 1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00109 0.00417 0.00551 0.01028 0.01130 Eigenvalues --- 0.01253 0.01525 0.01638 0.01766 0.01865 Eigenvalues --- 0.01981 0.02757 0.02774 0.02862 0.03509 Eigenvalues --- 0.05444 0.06573 0.07080 0.07254 0.07372 Eigenvalues --- 0.13993 0.15771 0.15911 0.15995 0.15999 Eigenvalues --- 0.16003 0.16008 0.16040 0.20214 0.20949 Eigenvalues --- 0.21773 0.22226 0.22604 0.22828 0.23723 Eigenvalues --- 0.24876 0.25049 0.28043 0.28752 0.30605 Eigenvalues --- 0.31929 0.32102 0.32189 0.32200 0.32578 Eigenvalues --- 0.33185 0.33329 0.33886 0.34761 0.38324 Eigenvalues --- 0.43830 0.44222 0.49847 0.51997 0.53850 Eigenvalues --- 0.55618 0.69625 0.91305 0.93925 1.02035 RFO step: Lambda=-5.97800447D-04 EMin= 1.09279369D-03 Quartic linear search produced a step of 0.49528. Iteration 1 RMS(Cart)= 0.06666277 RMS(Int)= 0.00710869 Iteration 2 RMS(Cart)= 0.00759696 RMS(Int)= 0.00011548 Iteration 3 RMS(Cart)= 0.00010384 RMS(Int)= 0.00005905 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83266 -0.00042 0.00058 -0.00154 -0.00096 2.83170 R2 2.05406 -0.00026 -0.00046 -0.00077 -0.00123 2.05283 R3 2.06764 -0.00022 -0.00019 -0.00078 -0.00097 2.06667 R4 2.06737 -0.00020 -0.00017 -0.00073 -0.00090 2.06647 R5 2.75928 0.00030 -0.00163 0.00090 -0.00073 2.75855 R6 2.25810 -0.00030 0.00025 -0.00040 -0.00016 2.25794 R7 2.51757 -0.00073 -0.00024 -0.00395 -0.00419 2.51338 R8 1.92847 -0.00019 0.00184 0.00141 0.00325 1.93172 R9 2.66164 0.00158 0.00021 0.00459 0.00478 2.66642 R10 2.87025 0.00049 0.00047 0.00633 0.00680 2.87705 R11 2.59039 -0.00009 0.00101 -0.00094 0.00006 2.59045 R12 2.03839 -0.00062 -0.00024 -0.00155 -0.00179 2.03659 R13 2.70336 0.00184 0.00054 0.00387 0.00441 2.70777 R14 2.04986 -0.00021 -0.00022 -0.00070 -0.00091 2.04894 R15 2.53827 -0.00156 0.00288 -0.00372 -0.00082 2.53745 R16 2.04497 -0.00011 -0.00013 -0.00028 -0.00040 2.04456 R17 2.81112 0.00011 -0.00199 0.00137 -0.00061 2.81051 R18 2.04310 -0.00014 0.00007 -0.00073 -0.00066 2.04244 R19 2.08460 -0.00077 0.00008 -0.00073 -0.00064 2.08396 R20 2.98945 -0.00338 -0.01099 -0.01775 -0.02875 2.96070 R21 2.27177 -0.00040 0.00091 -0.00153 -0.00063 2.27115 R22 2.30616 0.00141 0.00315 0.00455 0.00770 2.31386 A1 1.89973 -0.00012 -0.00057 -0.00046 -0.00102 1.89871 A2 1.92885 0.00007 0.00039 0.00066 0.00105 1.92990 A3 1.93015 -0.00011 0.00030 -0.00145 -0.00115 1.92900 A4 1.91239 0.00006 0.00006 0.00106 0.00112 1.91351 A5 1.91125 0.00011 0.00023 0.00120 0.00143 1.91267 A6 1.88139 -0.00002 -0.00040 -0.00097 -0.00138 1.88002 A7 1.96220 -0.00004 -0.00020 0.00011 -0.00024 1.96197 A8 2.20968 0.00025 -0.00098 0.00237 0.00124 2.21092 A9 2.11120 -0.00021 0.00115 -0.00200 -0.00100 2.11020 A10 2.24514 0.00071 0.00573 -0.00020 0.00533 2.25046 A11 2.03138 -0.00111 0.00163 -0.00063 0.00080 2.03218 A12 2.00217 0.00040 -0.00534 0.00129 -0.00425 1.99792 A13 2.16219 0.00157 0.00655 0.00241 0.00895 2.17114 A14 2.06293 -0.00138 -0.00499 0.00117 -0.00383 2.05910 A15 2.05591 -0.00017 -0.00138 -0.00294 -0.00437 2.05154 A16 2.10153 -0.00047 -0.00017 0.00054 0.00031 2.10184 A17 2.07311 0.00024 0.00044 -0.00111 -0.00067 2.07244 A18 2.10814 0.00023 -0.00031 0.00037 0.00006 2.10820 A19 2.15716 0.00014 0.00029 0.00065 0.00091 2.15807 A20 2.05954 -0.00004 -0.00103 -0.00044 -0.00147 2.05807 A21 2.06624 -0.00011 0.00073 -0.00038 0.00034 2.06658 A22 2.09059 -0.00006 -0.00021 -0.00021 -0.00042 2.09017 A23 2.08880 -0.00027 0.00063 -0.00255 -0.00193 2.08687 A24 2.10341 0.00033 -0.00054 0.00298 0.00243 2.10584 A25 2.10838 0.00042 -0.00159 0.00216 0.00044 2.10882 A26 2.13350 -0.00008 0.00081 -0.00034 0.00031 2.13381 A27 2.03898 -0.00030 0.00150 -0.00061 0.00073 2.03971 A28 2.03806 0.00016 0.00192 -0.00026 0.00167 2.03973 A29 1.84490 0.00032 -0.00134 -0.01014 -0.01147 1.83342 A30 2.00552 -0.00194 -0.00775 -0.00441 -0.01224 1.99328 A31 1.85948 -0.00022 0.00019 -0.00449 -0.00441 1.85507 A32 1.92315 0.00171 0.00221 0.01716 0.01937 1.94252 A33 1.76275 -0.00003 0.00586 -0.00007 0.00570 1.76845 A34 2.03327 0.00150 0.00370 0.01545 0.01909 2.05236 A35 2.03738 -0.00148 -0.00556 -0.00695 -0.01257 2.02481 A36 2.21015 0.00007 0.00213 -0.00752 -0.00545 2.20470 D1 3.13121 0.00012 -0.00174 0.01854 0.01682 -3.13516 D2 0.00522 -0.00014 0.00198 -0.01621 -0.01424 -0.00902 D3 -1.05104 0.00016 -0.00178 0.01997 0.01819 -1.03285 D4 2.10616 -0.00009 0.00194 -0.01479 -0.01287 2.09330 D5 1.03088 0.00012 -0.00185 0.01825 0.01641 1.04729 D6 -2.09510 -0.00014 0.00187 -0.01651 -0.01465 -2.10975 D7 3.05305 -0.00006 0.01023 -0.01783 -0.00752 3.04553 D8 0.01957 -0.00021 -0.00952 -0.02337 -0.03292 -0.01335 D9 -0.10316 0.00019 0.00674 0.01475 0.02153 -0.08163 D10 -3.13664 0.00004 -0.01301 0.00921 -0.00386 -3.14050 D11 -0.01337 -0.00009 0.00174 -0.01435 -0.01259 -0.02596 D12 3.05593 0.00011 0.00460 -0.00362 0.00106 3.05699 D13 3.02162 -0.00002 0.02170 -0.00898 0.01264 3.03426 D14 -0.19227 0.00018 0.02455 0.00175 0.02628 -0.16598 D15 -3.11305 -0.00009 0.00959 0.01654 0.02618 -3.08687 D16 -0.00171 -0.00004 0.00750 0.00892 0.01645 0.01474 D17 0.10057 -0.00024 0.00690 0.00569 0.01257 0.11314 D18 -3.07127 -0.00018 0.00481 -0.00193 0.00284 -3.06843 D19 3.02910 -0.00010 -0.01197 -0.01544 -0.02736 3.00174 D20 -1.19049 -0.00005 -0.01157 -0.02862 -0.04018 -1.23067 D21 0.73688 -0.00081 -0.00902 -0.03688 -0.04579 0.69109 D22 -0.18033 0.00017 -0.00892 -0.00516 -0.01410 -0.19443 D23 1.88327 0.00021 -0.00852 -0.01834 -0.02692 1.85635 D24 -2.47255 -0.00055 -0.00597 -0.02660 -0.03253 -2.50508 D25 -0.00809 0.00019 -0.00174 0.00429 0.00253 -0.00556 D26 3.10924 0.00008 -0.00241 -0.00401 -0.00644 3.10280 D27 -3.11882 0.00013 0.00039 0.01209 0.01248 -3.10634 D28 -0.00149 0.00003 -0.00028 0.00379 0.00351 0.00202 D29 0.00065 -0.00009 -0.00189 -0.01562 -0.01752 -0.01687 D30 3.11244 -0.00013 -0.00717 -0.00719 -0.01436 3.09809 D31 -3.11659 0.00002 -0.00119 -0.00728 -0.00849 -3.12507 D32 -0.00479 -0.00003 -0.00648 0.00115 -0.00532 -0.01012 D33 -0.09112 0.00001 -0.00025 0.01530 0.01507 -0.07605 D34 3.12594 -0.00054 -0.01054 -0.00433 -0.01483 3.11111 D35 3.08053 0.00007 0.00507 0.00689 0.01195 3.09248 D36 0.01440 -0.00048 -0.00523 -0.01273 -0.01795 -0.00355 D37 0.17880 -0.00002 0.00562 -0.00524 0.00039 0.17918 D38 -1.87688 -0.00035 0.00604 0.01107 0.01712 -1.85976 D39 2.50848 -0.00096 -0.00174 0.00583 0.00415 2.51263 D40 -3.03431 0.00051 0.01536 0.01336 0.02872 -3.00560 D41 1.19320 0.00017 0.01577 0.02968 0.04545 1.23864 D42 -0.70463 -0.00043 0.00799 0.02443 0.03248 -0.67215 D43 2.52907 -0.00077 -0.04250 -0.16945 -0.21195 2.31713 D44 -0.68181 0.00063 -0.03873 -0.15554 -0.19426 -0.87607 D45 0.18304 -0.00086 -0.04001 -0.18212 -0.22207 -0.03903 D46 -3.02784 0.00055 -0.03623 -0.16822 -0.20439 3.05096 D47 -1.77805 -0.00121 -0.04376 -0.18324 -0.22707 -2.00511 D48 1.29426 0.00019 -0.03998 -0.16933 -0.20938 1.08488 Item Value Threshold Converged? Maximum Force 0.003382 0.000450 NO RMS Force 0.000686 0.000300 NO Maximum Displacement 0.443012 0.001800 NO RMS Displacement 0.069654 0.001200 NO Predicted change in Energy=-3.955711D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171065 0.263457 0.001670 2 6 0 -0.088555 -0.038741 1.446207 3 7 0 1.120234 0.051215 2.259620 4 6 0 1.249396 -0.052024 3.579324 5 6 0 0.174944 -0.249299 4.472395 6 6 0 0.393501 -0.280393 5.825311 7 6 0 1.686091 -0.127442 6.424473 8 6 0 2.766609 0.038813 5.644830 9 6 0 2.655227 -0.029404 4.163317 10 1 0 3.105404 -0.990353 3.863231 11 7 0 3.621525 0.992116 3.472357 12 8 0 4.276432 1.706870 4.182740 13 8 0 3.672739 0.940541 2.250072 14 1 0 3.756160 0.185505 6.054010 15 1 0 1.777630 -0.122371 7.502518 16 1 0 -0.465960 -0.397646 6.475839 17 1 0 -0.821949 -0.337107 4.072433 18 1 0 1.983453 0.290355 1.767071 19 8 0 -1.141700 -0.311909 1.940105 20 1 0 -0.764213 0.186324 -0.545488 21 1 0 0.581666 1.270631 -0.112518 22 1 0 0.897483 -0.441026 -0.412850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498470 0.000000 3 N 2.458517 1.459761 0.000000 4 C 3.749925 2.518031 1.330023 0.000000 5 C 4.500035 3.044928 2.424924 1.411007 0.000000 6 C 5.853208 4.412180 3.654074 2.414367 1.370808 7 C 6.610635 5.285865 4.206912 2.879455 2.471644 8 C 6.215510 5.078032 3.764353 2.564469 2.859081 9 C 4.855526 3.861491 2.446787 1.522472 2.509121 10 H 5.009395 4.116909 2.756326 2.099006 3.083478 11 N 4.947957 4.351165 2.934703 2.593967 3.797382 12 O 6.034800 5.439566 4.049835 3.552572 4.553318 13 O 4.216096 3.968945 2.703012 2.936782 4.311498 14 H 7.034898 6.005328 4.622070 3.530489 3.938993 15 H 7.680666 6.337866 5.286802 3.959221 3.430213 16 H 6.538938 5.056525 4.527028 3.384036 2.108684 17 H 4.232950 2.742982 2.684988 2.148232 1.077718 18 H 2.530240 2.122375 1.022223 1.985025 3.298592 19 O 2.410794 1.194851 2.313070 2.910656 2.854815 20 H 1.086313 2.115186 3.382015 4.596249 5.123566 21 H 1.093632 2.143193 2.721042 3.978063 4.847375 22 H 1.093530 2.142475 2.726540 4.026490 4.942110 6 7 8 9 10 6 C 0.000000 7 C 1.432892 0.000000 8 C 2.401273 1.342759 0.000000 9 C 2.817912 2.462044 1.487259 0.000000 10 H 3.421728 3.052708 2.085200 1.102784 0.000000 11 N 4.192352 3.703283 2.521767 1.566736 2.085508 12 O 4.660945 3.885863 2.683223 2.375570 2.957770 13 O 5.002641 4.744784 3.627474 2.374159 2.579245 14 H 3.402476 2.126114 1.080813 2.198399 2.570143 15 H 2.180323 1.081936 2.110702 3.453850 3.969985 16 H 1.084254 2.169556 3.366092 3.901944 4.464488 17 H 2.133804 3.444753 3.935924 3.491947 3.986803 18 H 4.395795 4.685549 3.964041 2.509087 2.700532 19 O 4.177638 5.304714 5.396561 4.408983 4.711326 20 H 6.491933 7.394781 7.128008 5.823396 5.982917 21 H 6.139943 6.775442 6.280001 4.926714 5.223781 22 H 6.260548 6.889792 6.357623 4.919391 4.843712 11 12 13 14 15 11 N 0.000000 12 O 1.201841 0.000000 13 O 1.224444 2.164927 0.000000 14 H 2.708077 2.467162 3.879044 0.000000 15 H 4.569926 4.539941 5.684136 2.471344 0.000000 16 H 5.259266 5.672528 6.064378 4.283024 2.482649 17 H 4.676685 5.493951 5.015536 5.015860 4.309224 18 H 2.466525 3.619353 1.873424 4.640185 5.753960 19 O 5.170743 6.201696 4.984328 6.415657 6.284811 20 H 6.002255 7.076460 5.298163 7.999195 8.445511 21 H 4.708465 5.682503 3.904552 7.020041 7.833234 22 H 4.956726 6.095096 4.086799 7.098229 7.970524 16 17 18 19 20 16 H 0.000000 17 H 2.430381 0.000000 18 H 5.352145 3.684926 0.000000 19 O 4.586595 2.156316 3.187357 0.000000 20 H 7.051879 4.647849 3.592829 2.562987 0.000000 21 H 6.876563 4.697741 2.541418 3.112504 1.781733 22 H 7.022456 4.804686 2.542894 3.116302 1.781122 21 22 21 H 0.000000 22 H 1.766271 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 -3.586563 -0.932864 -0.042903 2 6 0 -2.604786 0.198927 -0.018919 3 7 0 -1.232069 -0.259029 0.172988 4 6 0 -0.104337 0.445587 0.146590 5 6 0 -0.035691 1.830562 -0.114318 6 6 0 1.177728 2.464404 -0.184855 7 6 0 2.433080 1.798895 0.000532 8 6 0 2.456430 0.485420 0.278454 9 6 0 1.193804 -0.270967 0.491986 10 1 0 1.131718 -0.469751 1.574928 11 7 0 1.297418 -1.724983 -0.082263 12 8 0 2.317236 -2.032223 -0.639036 13 8 0 0.340287 -2.457316 0.134190 14 1 0 3.380302 -0.062457 0.398655 15 1 0 3.354049 2.355917 -0.109597 16 1 0 1.184919 3.521974 -0.423810 17 1 0 -0.951229 2.370183 -0.293413 18 1 0 -1.099194 -1.267052 0.278698 19 8 0 -2.851281 1.360467 -0.152094 20 1 0 -4.583259 -0.528278 -0.194510 21 1 0 -3.347281 -1.632202 -0.848943 22 1 0 -3.555391 -1.487459 0.899042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1236161 0.6587453 0.4271728 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 787.0785937044 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= 1.23D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384845/Gau-25789.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999931 -0.000849 -0.001221 0.011673 Ang= -1.35 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) = -645.267872301 A.U. after 14 cycles NFock= 14 Conv=0.62D-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 0.000240138 -0.001095856 0.000141659 2 6 -0.001661532 0.003022348 -0.000412308 3 7 0.002336987 0.000629272 0.001520489 4 6 -0.000374817 0.000723211 -0.000142664 5 6 -0.000397318 -0.000124160 0.000199844 6 6 -0.000419781 0.000284685 -0.001413930 7 6 0.002464178 0.000329291 -0.000388379 8 6 -0.002184931 0.001492602 0.000740651 9 6 0.002805895 -0.000851488 -0.001228192 10 1 -0.000441812 0.000109856 -0.000101297 11 7 -0.000371968 -0.001646523 0.001008237 12 8 -0.000601675 0.000501210 0.001642637 13 8 -0.002063614 -0.000173238 -0.000702802 14 1 0.000495662 -0.000031650 0.000127935 15 1 -0.000088020 -0.000450524 0.000016957 16 1 0.000039677 -0.000163745 0.000191174 17 1 -0.000255219 0.000058101 -0.000282056 18 1 -0.000270533 -0.001529765 -0.001103384 19 8 0.000806953 -0.001039590 0.000355558 20 1 -0.000106184 -0.000057648 -0.000128176 21 1 -0.000038059 0.000078190 0.000220761 22 1 0.000085973 -0.000064579 -0.000262715 ------------------------------------------------------------------- Cartesian Forces: Max 0.003022348 RMS 0.001008875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003592040 RMS 0.000739390 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 13 14 DE= -2.29D-04 DEPred=-3.96D-04 R= 5.79D-01 TightC=F SS= 1.41D+00 RLast= 5.38D-01 DXNew= 2.0182D+00 1.6135D+00 Trust test= 5.79D-01 RLast= 5.38D-01 DXMaxT set to 1.61D+00 ITU= 1 1 0 1 0 1 1 1 -1 0 1 0 1 0 Eigenvalues --- 0.00152 0.00411 0.00551 0.00957 0.01246 Eigenvalues --- 0.01512 0.01588 0.01650 0.01735 0.01956 Eigenvalues --- 0.02036 0.02766 0.02775 0.02858 0.03684 Eigenvalues --- 0.05333 0.06135 0.07010 0.07259 0.07379 Eigenvalues --- 0.13975 0.15746 0.15907 0.15993 0.16001 Eigenvalues --- 0.16011 0.16035 0.16046 0.18834 0.21106 Eigenvalues --- 0.21651 0.21870 0.22380 0.23037 0.23661 Eigenvalues --- 0.24715 0.24882 0.27804 0.30355 0.30570 Eigenvalues --- 0.31810 0.32107 0.32188 0.32202 0.32510 Eigenvalues --- 0.33187 0.33332 0.34094 0.34732 0.37506 Eigenvalues --- 0.43836 0.44147 0.49784 0.51702 0.53881 Eigenvalues --- 0.55659 0.69466 0.91216 0.94025 1.02038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 RFO step: Lambda=-8.66413024D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.14709 -0.14709 Iteration 1 RMS(Cart)= 0.06294359 RMS(Int)= 0.00202247 Iteration 2 RMS(Cart)= 0.00286333 RMS(Int)= 0.00014304 Iteration 3 RMS(Cart)= 0.00000580 RMS(Int)= 0.00014300 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83170 -0.00017 -0.00014 -0.00101 -0.00115 2.83055 R2 2.05283 0.00016 -0.00018 -0.00011 -0.00029 2.05254 R3 2.06667 0.00003 -0.00014 -0.00039 -0.00054 2.06613 R4 2.06647 0.00020 -0.00013 0.00002 -0.00011 2.06636 R5 2.75855 0.00055 -0.00011 -0.00453 -0.00464 2.75391 R6 2.25794 -0.00033 -0.00002 0.00025 0.00023 2.25817 R7 2.51338 -0.00047 -0.00062 -0.00482 -0.00544 2.50794 R8 1.93172 -0.00005 0.00048 0.00157 0.00205 1.93377 R9 2.66642 -0.00029 0.00070 0.00076 0.00145 2.66786 R10 2.87705 -0.00078 0.00100 0.00568 0.00669 2.88374 R11 2.59045 -0.00035 0.00001 -0.00041 -0.00043 2.59002 R12 2.03659 0.00034 -0.00026 -0.00021 -0.00048 2.03612 R13 2.70777 0.00119 0.00065 0.00427 0.00490 2.71267 R14 2.04894 0.00010 -0.00013 -0.00026 -0.00039 2.04855 R15 2.53745 -0.00178 -0.00012 -0.00984 -0.00995 2.52750 R16 2.04456 0.00001 -0.00006 -0.00010 -0.00016 2.04440 R17 2.81051 -0.00022 -0.00009 0.00383 0.00377 2.81428 R18 2.04244 0.00050 -0.00010 0.00058 0.00048 2.04292 R19 2.08396 -0.00025 -0.00009 -0.00317 -0.00326 2.08070 R20 2.96070 -0.00359 -0.00423 -0.03374 -0.03797 2.92274 R21 2.27115 0.00094 -0.00009 0.00257 0.00248 2.27363 R22 2.31386 0.00062 0.00113 0.00610 0.00723 2.32110 A1 1.89871 0.00006 -0.00015 -0.00123 -0.00138 1.89732 A2 1.92990 -0.00041 0.00015 -0.00093 -0.00078 1.92912 A3 1.92900 0.00036 -0.00017 0.00071 0.00054 1.92954 A4 1.91351 0.00009 0.00017 0.00051 0.00067 1.91418 A5 1.91267 -0.00015 0.00021 0.00061 0.00082 1.91349 A6 1.88002 0.00005 -0.00020 0.00038 0.00018 1.88019 A7 1.96197 0.00051 -0.00003 0.00476 0.00469 1.96666 A8 2.21092 0.00060 0.00018 0.00177 0.00192 2.21284 A9 2.11020 -0.00110 -0.00015 -0.00635 -0.00653 2.10366 A10 2.25046 -0.00196 0.00078 -0.00800 -0.00783 2.24263 A11 2.03218 -0.00007 0.00012 -0.00113 -0.00162 2.03056 A12 1.99792 0.00206 -0.00062 0.01323 0.01200 2.00992 A13 2.17114 -0.00026 0.00132 0.00081 0.00209 2.17323 A14 2.05910 0.00023 -0.00056 -0.00370 -0.00430 2.05480 A15 2.05154 0.00002 -0.00064 0.00355 0.00286 2.05440 A16 2.10184 -0.00070 0.00005 -0.00329 -0.00331 2.09854 A17 2.07244 0.00018 -0.00010 0.00192 0.00181 2.07426 A18 2.10820 0.00053 0.00001 0.00185 0.00186 2.11006 A19 2.15807 0.00042 0.00013 0.00275 0.00281 2.16089 A20 2.05807 -0.00003 -0.00022 -0.00167 -0.00190 2.05617 A21 2.06658 -0.00039 0.00005 -0.00065 -0.00061 2.06598 A22 2.09017 -0.00011 -0.00006 0.00117 0.00109 2.09126 A23 2.08687 -0.00010 -0.00028 -0.00281 -0.00311 2.08375 A24 2.10584 0.00021 0.00036 0.00191 0.00224 2.10808 A25 2.10882 -0.00037 0.00006 0.00267 0.00262 2.11144 A26 2.13381 0.00027 0.00005 -0.00144 -0.00160 2.13222 A27 2.03971 0.00010 0.00011 -0.00014 -0.00023 2.03947 A28 2.03973 0.00067 0.00025 -0.00008 -0.00021 2.03952 A29 1.83342 -0.00007 -0.00169 0.00850 0.00697 1.84039 A30 1.99328 -0.00147 -0.00180 -0.03150 -0.03339 1.95989 A31 1.85507 0.00021 -0.00065 0.01452 0.01378 1.86885 A32 1.94252 -0.00009 0.00285 -0.00290 -0.00054 1.94198 A33 1.76845 0.00096 0.00084 0.02038 0.02128 1.78973 A34 2.05236 -0.00088 0.00281 0.00885 0.01145 2.06381 A35 2.02481 -0.00126 -0.00185 -0.00728 -0.00934 2.01547 A36 2.20470 0.00221 -0.00080 0.00008 -0.00093 2.20377 D1 -3.13516 -0.00040 0.00247 -0.00653 -0.00406 -3.13922 D2 -0.00902 0.00048 -0.00210 0.00663 0.00454 -0.00448 D3 -1.03285 -0.00050 0.00268 -0.00726 -0.00459 -1.03744 D4 2.09330 0.00038 -0.00189 0.00589 0.00401 2.09731 D5 1.04729 -0.00048 0.00241 -0.00693 -0.00452 1.04277 D6 -2.10975 0.00040 -0.00215 0.00622 0.00408 -2.10568 D7 3.04553 0.00082 -0.00111 0.04592 0.04470 3.09023 D8 -0.01335 0.00010 -0.00484 -0.01942 -0.02417 -0.03752 D9 -0.08163 -0.00002 0.00317 0.03355 0.03663 -0.04500 D10 -3.14050 -0.00074 -0.00057 -0.03178 -0.03224 3.11045 D11 -0.02596 0.00046 -0.00185 0.03166 0.02972 0.00376 D12 3.05699 0.00033 0.00016 0.04546 0.04549 3.10248 D13 3.03426 0.00109 0.00186 0.09540 0.09738 3.13164 D14 -0.16598 0.00096 0.00387 0.10919 0.11315 -0.05283 D15 -3.08687 -0.00029 0.00385 -0.00869 -0.00488 -3.09175 D16 0.01474 -0.00008 0.00242 0.00506 0.00748 0.02223 D17 0.11314 -0.00017 0.00185 -0.02221 -0.02043 0.09271 D18 -3.06843 0.00004 0.00042 -0.00845 -0.00807 -3.07650 D19 3.00174 -0.00019 -0.00402 0.02732 0.02336 3.02510 D20 -1.23067 0.00041 -0.00591 0.05156 0.04565 -1.18502 D21 0.69109 0.00085 -0.00674 0.06643 0.05955 0.75064 D22 -0.19443 -0.00032 -0.00207 0.04008 0.03804 -0.15639 D23 1.85635 0.00028 -0.00396 0.06433 0.06032 1.91667 D24 -2.50508 0.00071 -0.00478 0.07919 0.07423 -2.43086 D25 -0.00556 0.00022 0.00037 0.00052 0.00091 -0.00464 D26 3.10280 0.00029 -0.00095 0.01591 0.01498 3.11778 D27 -3.10634 0.00002 0.00184 -0.01352 -0.01170 -3.11804 D28 0.00202 0.00008 0.00052 0.00187 0.00237 0.00438 D29 -0.01687 0.00014 -0.00258 0.00255 0.00001 -0.01686 D30 3.09809 0.00008 -0.00211 0.01431 0.01218 3.11026 D31 -3.12507 0.00007 -0.00125 -0.01289 -0.01411 -3.13918 D32 -0.01012 0.00000 -0.00078 -0.00113 -0.00194 -0.01206 D33 -0.07605 -0.00051 0.00222 0.01746 0.01965 -0.05640 D34 3.11111 -0.00031 -0.00218 -0.01183 -0.01406 3.09705 D35 3.09248 -0.00044 0.00176 0.00565 0.00739 3.09987 D36 -0.00355 -0.00024 -0.00264 -0.02365 -0.02632 -0.02987 D37 0.17918 0.00063 0.00006 -0.03854 -0.03846 0.14073 D38 -1.85976 0.00018 0.00252 -0.05963 -0.05718 -1.91694 D39 2.51263 -0.00101 0.00061 -0.08954 -0.08908 2.42355 D40 -3.00560 0.00044 0.00422 -0.01081 -0.00652 -3.01211 D41 1.23864 -0.00001 0.00668 -0.03190 -0.02524 1.21340 D42 -0.67215 -0.00120 0.00478 -0.06181 -0.05714 -0.72929 D43 2.31713 -0.00062 -0.03118 -0.05000 -0.08095 2.23618 D44 -0.87607 0.00083 -0.02857 -0.01779 -0.04613 -0.92220 D45 -0.03903 -0.00006 -0.03267 -0.01539 -0.04814 -0.08717 D46 3.05096 0.00139 -0.03006 0.01683 -0.01332 3.03764 D47 -2.00511 -0.00074 -0.03340 -0.04113 -0.07468 -2.07979 D48 1.08488 0.00071 -0.03080 -0.00892 -0.03986 1.04502 Item Value Threshold Converged? Maximum Force 0.003592 0.000450 NO RMS Force 0.000739 0.000300 NO Maximum Displacement 0.272019 0.001800 NO RMS Displacement 0.062815 0.001200 NO Predicted change in Energy=-4.706109D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180645 0.236535 -0.002063 2 6 0 -0.081994 0.014413 1.455769 3 7 0 1.134619 0.047300 2.257339 4 6 0 1.259170 -0.058028 3.574421 5 6 0 0.180684 -0.232812 4.468523 6 6 0 0.404243 -0.272940 5.820150 7 6 0 1.703221 -0.151252 6.418866 8 6 0 2.782680 -0.007528 5.642330 9 6 0 2.669175 -0.042715 4.157824 10 1 0 3.136545 -0.980658 3.819951 11 7 0 3.564206 1.034183 3.501072 12 8 0 4.148190 1.803898 4.218061 13 8 0 3.618291 1.000010 2.274468 14 1 0 3.773398 0.127824 6.053258 15 1 0 1.794263 -0.163636 7.496807 16 1 0 -0.454725 -0.386118 6.471705 17 1 0 -0.817750 -0.307436 4.070410 18 1 0 2.011448 0.179591 1.746623 19 8 0 -1.144236 -0.167963 1.971847 20 1 0 -0.764767 0.201679 -0.535656 21 1 0 0.658125 1.206996 -0.162144 22 1 0 0.851751 -0.533232 -0.392897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497862 0.000000 3 N 2.459831 1.457306 0.000000 4 C 3.747161 2.508516 1.327145 0.000000 5 C 4.495156 3.034272 2.424416 1.411772 0.000000 6 C 5.848737 4.400775 3.650976 2.412548 1.370578 7 C 6.610366 5.277004 4.204883 2.880406 2.475603 8 C 6.220074 5.072882 3.765273 2.569024 2.863383 9 C 4.855452 3.856591 2.444342 1.526010 2.515007 10 H 4.982639 4.115643 2.739738 2.106198 3.117215 11 N 4.935249 4.303251 2.902362 2.551764 3.740249 12 O 6.000624 5.359755 4.001460 3.496781 4.466769 13 O 4.193197 3.915837 2.660184 2.893920 4.260384 14 H 7.041775 6.001151 4.623704 3.535607 3.943227 15 H 7.680947 6.328205 5.285041 3.960125 3.432044 16 H 6.534605 5.045689 4.524904 3.382209 2.107128 17 H 4.228206 2.735191 2.687900 2.149838 1.077466 18 H 2.532386 2.119995 1.023309 1.990787 3.306133 19 O 2.411483 1.194971 2.306734 2.890793 2.827191 20 H 1.086159 2.113533 3.381171 4.588736 5.111210 21 H 1.093348 2.141886 2.725039 3.990421 4.872789 22 H 1.093469 2.142279 2.727780 4.016394 4.916705 6 7 8 9 10 6 C 0.000000 7 C 1.435484 0.000000 8 C 2.399798 1.337496 0.000000 9 C 2.818909 2.461129 1.489255 0.000000 10 H 3.459355 3.081669 2.096012 1.101059 0.000000 11 N 4.131835 3.658147 2.506178 1.546646 2.084266 12 O 4.571334 3.826751 2.678512 2.366663 2.989260 13 O 4.952007 4.708389 3.613291 2.352685 2.558055 14 H 3.400906 2.120656 1.081066 2.200241 2.573319 15 H 2.180661 1.081850 2.107232 3.453824 3.998564 16 H 1.084048 2.171333 3.363330 3.902656 4.503609 17 H 2.134490 3.448904 3.940048 3.498051 4.019005 18 H 4.402445 4.694072 3.975720 2.509166 2.628823 19 O 4.149487 5.280555 5.377625 4.397304 4.732974 20 H 6.479824 7.387889 7.127108 5.820691 5.965691 21 H 6.167861 6.800496 6.299264 4.926278 5.175469 22 H 6.234579 6.875393 6.358366 4.924703 4.813374 11 12 13 14 15 11 N 0.000000 12 O 1.203151 0.000000 13 O 1.228271 2.169005 0.000000 14 H 2.716413 2.513492 3.881239 0.000000 15 H 4.531376 4.490250 5.652785 2.466934 0.000000 16 H 5.195549 5.573322 6.010625 4.279750 2.481588 17 H 4.617968 5.398156 4.961177 5.019938 4.310857 18 H 2.493889 3.648568 1.879802 4.653413 5.764512 19 O 5.094419 6.078115 4.912983 6.397540 6.257793 20 H 5.977311 7.021544 5.267384 8.000886 8.438160 21 H 4.679137 5.632321 3.839597 7.035677 7.863140 22 H 4.997720 6.131038 4.137562 7.108159 7.954393 16 17 18 19 20 16 H 0.000000 17 H 2.429856 0.000000 18 H 5.359892 3.693446 0.000000 19 O 4.557602 2.128382 3.182744 0.000000 20 H 7.038803 4.634419 3.593975 2.562850 0.000000 21 H 6.912627 4.731408 2.555471 3.113348 1.781796 22 H 6.989370 4.770673 2.535854 3.115991 1.781462 21 22 21 H 0.000000 22 H 1.766107 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 -3.607532 -0.857697 0.030836 2 6 0 -2.584976 0.234717 -0.036997 3 7 0 -1.232062 -0.245628 0.213273 4 6 0 -0.093757 0.435770 0.177619 5 6 0 0.005627 1.812292 -0.119717 6 6 0 1.233907 2.416380 -0.189641 7 6 0 2.475308 1.729965 0.030301 8 6 0 2.470022 0.429202 0.341559 9 6 0 1.190254 -0.307508 0.534776 10 1 0 1.107732 -0.536125 1.608673 11 7 0 1.250881 -1.714544 -0.104511 12 8 0 2.231009 -2.011295 -0.736065 13 8 0 0.277620 -2.433352 0.106978 14 1 0 3.382862 -0.134278 0.475415 15 1 0 3.406523 2.271118 -0.071645 16 1 0 1.265670 3.469953 -0.442885 17 1 0 -0.896375 2.368436 -0.314732 18 1 0 -1.137109 -1.239962 0.435635 19 8 0 -2.785550 1.389046 -0.272050 20 1 0 -4.586688 -0.431122 -0.166723 21 1 0 -3.388599 -1.634200 -0.707080 22 1 0 -3.603505 -1.326527 1.018691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1427795 0.6618087 0.4346128 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 789.8198839485 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= 1.18D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384845/Gau-25789.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999946 -0.001090 -0.000347 0.010297 Ang= -1.19 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) = -645.267841211 A.U. after 14 cycles NFock= 14 Conv=0.48D-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 0.000043973 -0.000473270 0.000427151 2 6 -0.002061088 0.000894643 -0.000407968 3 7 0.002987119 -0.003729062 -0.001625971 4 6 -0.000153577 0.001324107 0.003539265 5 6 0.000363724 0.000407947 0.000535775 6 6 -0.000012329 -0.000433722 -0.001347382 7 6 -0.001868508 -0.001103730 0.001776871 8 6 0.000833534 0.003307897 -0.001699887 9 6 -0.000839721 -0.003170604 0.000085948 10 1 0.000527763 0.000123242 0.000206966 11 7 0.000896773 0.002727469 -0.006011760 12 8 -0.000384293 -0.001020875 0.001541035 13 8 0.002004795 -0.000129081 0.002929235 14 1 0.000719478 -0.000975431 -0.000165767 15 1 -0.000105798 -0.000051294 0.000112886 16 1 -0.000023000 0.000050797 0.000413215 17 1 -0.000137013 0.000321511 0.000059838 18 1 -0.002238254 0.002115561 0.001140165 19 8 -0.000553427 -0.000226155 -0.001047139 20 1 -0.000129685 -0.000042706 -0.000305496 21 1 0.000068108 0.000261638 0.000065754 22 1 0.000061428 -0.000178879 -0.000222734 ------------------------------------------------------------------- Cartesian Forces: Max 0.006011760 RMS 0.001539313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003700521 RMS 0.001079967 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 15 14 DE= 3.11D-05 DEPred=-4.71D-04 R=-6.61D-02 Trust test=-6.61D-02 RLast= 2.98D-01 DXMaxT set to 8.07D-01 ITU= -1 1 1 0 1 0 1 1 1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00464 0.00551 0.01095 0.01225 Eigenvalues --- 0.01512 0.01570 0.01644 0.01865 0.01964 Eigenvalues --- 0.02407 0.02772 0.02799 0.02857 0.03632 Eigenvalues --- 0.05672 0.06486 0.07040 0.07263 0.07387 Eigenvalues --- 0.13910 0.15782 0.15932 0.15997 0.16001 Eigenvalues --- 0.16011 0.16030 0.16043 0.20459 0.21447 Eigenvalues --- 0.21851 0.21946 0.22478 0.22929 0.23790 Eigenvalues --- 0.24813 0.25074 0.27907 0.29242 0.30583 Eigenvalues --- 0.31838 0.32103 0.32190 0.32200 0.32883 Eigenvalues --- 0.33187 0.33340 0.34551 0.36231 0.37441 Eigenvalues --- 0.44054 0.45044 0.49861 0.52120 0.53913 Eigenvalues --- 0.55905 0.69589 0.91443 0.93959 1.02035 RFO step: Lambda=-2.73338098D-04 EMin= 1.54119226D-03 Quartic linear search produced a step of -0.51982. Iteration 1 RMS(Cart)= 0.02592925 RMS(Int)= 0.00042725 Iteration 2 RMS(Cart)= 0.00047664 RMS(Int)= 0.00008645 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00008645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83055 -0.00002 0.00060 -0.00076 -0.00016 2.83038 R2 2.05254 0.00026 0.00015 0.00033 0.00048 2.05303 R3 2.06613 0.00025 0.00028 0.00020 0.00048 2.06660 R4 2.06636 0.00024 0.00006 0.00050 0.00056 2.06691 R5 2.75391 0.00296 0.00241 0.00414 0.00655 2.76046 R6 2.25817 0.00007 -0.00012 -0.00024 -0.00036 2.25781 R7 2.50794 0.00202 0.00283 0.00203 0.00486 2.51280 R8 1.93377 -0.00221 -0.00107 -0.00295 -0.00402 1.92976 R9 2.66786 0.00003 -0.00075 0.00083 0.00008 2.66794 R10 2.88374 0.00162 -0.00348 0.00125 -0.00223 2.88151 R11 2.59002 -0.00089 0.00023 -0.00090 -0.00066 2.58936 R12 2.03612 0.00008 0.00025 -0.00010 0.00014 2.03626 R13 2.71267 -0.00039 -0.00255 0.00218 -0.00036 2.71232 R14 2.04855 0.00026 0.00020 0.00032 0.00052 2.04908 R15 2.52750 0.00236 0.00517 -0.00004 0.00513 2.53263 R16 2.04440 0.00010 0.00008 -0.00000 0.00008 2.04448 R17 2.81428 -0.00007 -0.00196 0.00033 -0.00166 2.81263 R18 2.04292 0.00047 -0.00025 0.00133 0.00108 2.04400 R19 2.08070 0.00006 0.00169 -0.00153 0.00017 2.08087 R20 2.92274 0.00321 0.01973 -0.00249 0.01725 2.93998 R21 2.27363 0.00008 -0.00129 0.00096 -0.00032 2.27330 R22 2.32110 -0.00283 -0.00376 -0.00109 -0.00485 2.31625 A1 1.89732 0.00027 0.00072 0.00067 0.00139 1.89871 A2 1.92912 -0.00022 0.00041 -0.00212 -0.00171 1.92740 A3 1.92954 0.00017 -0.00028 0.00185 0.00157 1.93110 A4 1.91418 -0.00004 -0.00035 -0.00002 -0.00037 1.91382 A5 1.91349 -0.00022 -0.00043 -0.00080 -0.00123 1.91226 A6 1.88019 0.00004 -0.00009 0.00041 0.00032 1.88051 A7 1.96666 -0.00107 -0.00244 -0.00120 -0.00396 1.96270 A8 2.21284 -0.00078 -0.00100 -0.00024 -0.00156 2.21128 A9 2.10366 0.00185 0.00340 0.00174 0.00481 2.10848 A10 2.24263 0.00159 0.00407 0.00143 0.00560 2.24823 A11 2.03056 -0.00101 0.00084 -0.00777 -0.00682 2.02374 A12 2.00992 -0.00059 -0.00624 0.00628 0.00014 2.01005 A13 2.17323 -0.00130 -0.00109 0.00001 -0.00107 2.17216 A14 2.05480 0.00085 0.00223 -0.00258 -0.00034 2.05446 A15 2.05440 0.00044 -0.00149 0.00235 0.00082 2.05521 A16 2.09854 0.00050 0.00172 -0.00125 0.00046 2.09899 A17 2.07426 -0.00017 -0.00094 0.00066 -0.00026 2.07399 A18 2.11006 -0.00033 -0.00097 0.00083 -0.00012 2.10994 A19 2.16089 0.00004 -0.00146 0.00119 -0.00026 2.16062 A20 2.05617 0.00031 0.00099 0.00114 0.00214 2.05831 A21 2.06598 -0.00035 0.00032 -0.00225 -0.00192 2.06406 A22 2.09126 -0.00036 -0.00057 -0.00162 -0.00221 2.08905 A23 2.08375 0.00006 0.00162 -0.00066 0.00098 2.08474 A24 2.10808 0.00030 -0.00117 0.00228 0.00114 2.10922 A25 2.11144 0.00059 -0.00136 0.00160 -0.00001 2.11143 A26 2.13222 0.00009 0.00083 0.00082 0.00151 2.13373 A27 2.03947 -0.00069 0.00012 -0.00267 -0.00268 2.03680 A28 2.03952 -0.00123 0.00011 -0.00249 -0.00220 2.03732 A29 1.84039 0.00032 -0.00362 0.00910 0.00541 1.84580 A30 1.95989 0.00341 0.01736 -0.00631 0.01109 1.97098 A31 1.86885 0.00025 -0.00716 0.00651 -0.00063 1.86822 A32 1.94198 -0.00217 0.00028 -0.01000 -0.00945 1.93253 A33 1.78973 -0.00050 -0.01106 0.00691 -0.00426 1.78547 A34 2.06381 -0.00370 -0.00595 -0.00734 -0.01325 2.05056 A35 2.01547 0.00318 0.00485 0.00256 0.00746 2.02293 A36 2.20377 0.00049 0.00048 0.00478 0.00531 2.20907 D1 -3.13922 -0.00014 0.00211 -0.02758 -0.02542 3.11854 D2 -0.00448 0.00015 -0.00236 0.02483 0.02243 0.01795 D3 -1.03744 -0.00015 0.00239 -0.02848 -0.02605 -1.06349 D4 2.09731 0.00013 -0.00208 0.02393 0.02180 2.11911 D5 1.04277 -0.00014 0.00235 -0.02814 -0.02575 1.01702 D6 -2.10568 0.00014 -0.00212 0.02427 0.02211 -2.08357 D7 3.09023 -0.00036 -0.02324 0.02492 0.00183 3.09206 D8 -0.03752 0.00073 0.01256 0.03013 0.04266 0.00515 D9 -0.04500 -0.00061 -0.01904 -0.02381 -0.04282 -0.08782 D10 3.11045 0.00048 0.01676 -0.01859 -0.00198 3.10846 D11 0.00376 -0.00031 -0.01545 0.00569 -0.00968 -0.00593 D12 3.10248 -0.00052 -0.02365 -0.00050 -0.02403 3.07845 D13 3.13164 -0.00139 -0.05062 0.00043 -0.05030 3.08134 D14 -0.05283 -0.00160 -0.05882 -0.00575 -0.06464 -0.11747 D15 -3.09175 -0.00007 0.00254 -0.02089 -0.01833 -3.11007 D16 0.02223 -0.00023 -0.00389 -0.01126 -0.01515 0.00707 D17 0.09271 0.00012 0.01062 -0.01459 -0.00395 0.08876 D18 -3.07650 -0.00003 0.00419 -0.00497 -0.00078 -3.07728 D19 3.02510 0.00010 -0.01214 0.00999 -0.00218 3.02293 D20 -1.18502 -0.00008 -0.02373 0.02341 -0.00034 -1.18536 D21 0.75064 0.00106 -0.03096 0.03360 0.00274 0.75338 D22 -0.15639 -0.00014 -0.01977 0.00419 -0.01559 -0.17198 D23 1.91667 -0.00031 -0.03136 0.01760 -0.01375 1.90292 D24 -2.43086 0.00082 -0.03858 0.02779 -0.01067 -2.44153 D25 -0.00464 0.00005 -0.00048 0.00809 0.00758 0.00294 D26 3.11778 -0.00003 -0.00779 0.01289 0.00508 3.12286 D27 -3.11804 0.00020 0.00608 -0.00173 0.00434 -3.11370 D28 0.00438 0.00012 -0.00123 0.00307 0.00184 0.00622 D29 -0.01686 -0.00006 -0.00000 0.01119 0.01116 -0.00570 D30 3.11026 0.00014 -0.00633 0.01150 0.00519 3.11546 D31 -3.13918 0.00001 0.00733 0.00633 0.01363 -3.12555 D32 -0.01206 0.00021 0.00101 0.00664 0.00766 -0.00440 D33 -0.05640 -0.00013 -0.01021 -0.02205 -0.03225 -0.08865 D34 3.09705 0.00081 0.00731 0.00361 0.01099 3.10804 D35 3.09987 -0.00033 -0.00384 -0.02234 -0.02620 3.07367 D36 -0.02987 0.00061 0.01368 0.00332 0.01705 -0.01282 D37 0.14073 0.00014 0.01999 0.01439 0.03435 0.17508 D38 -1.91694 0.00030 0.02972 -0.00050 0.02925 -1.88769 D39 2.42355 0.00180 0.04631 -0.00730 0.03908 2.46263 D40 -3.01211 -0.00075 0.00339 -0.00994 -0.00656 -3.01867 D41 1.21340 -0.00059 0.01312 -0.02483 -0.01166 1.20174 D42 -0.72929 0.00091 0.02970 -0.03163 -0.00183 -0.73112 D43 2.23618 -0.00045 0.04208 -0.03782 0.00412 2.24029 D44 -0.92220 -0.00198 0.02398 -0.03818 -0.01434 -0.93654 D45 -0.08717 0.00018 0.02502 -0.01925 0.00586 -0.08131 D46 3.03764 -0.00134 0.00692 -0.01960 -0.01259 3.02505 D47 -2.07979 0.00106 0.03882 -0.02619 0.01268 -2.06711 D48 1.04502 -0.00046 0.02072 -0.02654 -0.00577 1.03925 Item Value Threshold Converged? Maximum Force 0.003701 0.000450 NO RMS Force 0.001080 0.000300 NO Maximum Displacement 0.111359 0.001800 NO RMS Displacement 0.025884 0.001200 NO Predicted change in Energy=-3.465188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178247 0.231294 -0.005601 2 6 0 -0.093210 0.011340 1.450854 3 7 0 1.122888 0.060279 2.258672 4 6 0 1.251454 -0.040057 3.578347 5 6 0 0.174791 -0.214203 4.474835 6 6 0 0.402461 -0.270507 5.824845 7 6 0 1.703514 -0.158092 6.420411 8 6 0 2.779620 0.005919 5.638581 9 6 0 2.662854 -0.038343 4.155451 10 1 0 3.122754 -0.982207 3.823575 11 7 0 3.585007 1.028637 3.498477 12 8 0 4.177405 1.777090 4.230627 13 8 0 3.660354 0.991395 2.275658 14 1 0 3.775086 0.125634 6.044355 15 1 0 1.799754 -0.187958 7.497601 16 1 0 -0.453695 -0.387399 6.479897 17 1 0 -0.825493 -0.278430 4.079354 18 1 0 1.990320 0.238519 1.750136 19 8 0 -1.151695 -0.224962 1.952125 20 1 0 -0.758687 0.159655 -0.550874 21 1 0 0.622928 1.217377 -0.166404 22 1 0 0.880525 -0.516868 -0.384256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497775 0.000000 3 N 2.459375 1.460773 0.000000 4 C 3.751012 2.517338 1.329714 0.000000 5 C 4.502531 3.044200 2.426027 1.411815 0.000000 6 C 5.856294 4.411001 3.653222 2.412603 1.370231 7 C 6.616018 5.287100 4.207717 2.880212 2.474956 8 C 6.218901 5.078409 3.764506 2.565535 2.861450 9 C 4.853899 3.861762 2.445198 1.524828 2.514636 10 H 4.980492 4.118175 2.745025 2.109394 3.115198 11 N 4.951802 4.330928 2.921792 2.567870 3.758657 12 O 6.027303 5.392881 4.020712 3.505522 4.477254 13 O 4.231663 3.966113 2.702961 2.926379 4.294066 14 H 7.039203 6.006416 4.622751 3.532332 3.942209 15 H 7.687854 6.339257 5.288303 3.960185 3.431954 16 H 6.545519 5.057689 4.528220 3.383368 2.108380 17 H 4.237236 2.743942 2.688085 2.149777 1.077542 18 H 2.523148 2.117139 1.021183 1.991452 3.305312 19 O 2.410313 1.194782 2.312804 2.907561 2.850218 20 H 1.086416 2.114656 3.382861 4.596849 5.125320 21 H 1.093599 2.140771 2.733098 3.999918 4.877637 22 H 1.093764 2.143546 2.716046 4.008386 4.919394 6 7 8 9 10 6 C 0.000000 7 C 1.435296 0.000000 8 C 2.400414 1.340209 0.000000 9 C 2.819602 2.462664 1.488378 0.000000 10 H 3.451317 3.071964 2.094847 1.101149 0.000000 11 N 4.150706 3.672334 2.504925 1.555772 2.088746 12 O 4.580872 3.828866 2.659546 2.365441 2.981895 13 O 4.980261 4.725413 3.613324 2.364105 2.565183 14 H 3.402898 2.124460 1.081637 2.198160 2.566069 15 H 2.181136 1.081893 2.110374 3.455039 3.984926 16 H 1.084325 2.170178 3.364050 3.903558 4.494534 17 H 2.134168 3.448319 3.938132 3.497427 4.018629 18 H 4.402687 4.695851 3.974557 2.512865 2.659272 19 O 4.173180 5.303043 5.394302 4.409111 4.727225 20 H 6.494852 7.400149 7.131101 5.821996 5.958627 21 H 6.177174 6.815109 6.310056 4.941312 5.196848 22 H 6.232350 6.863638 6.336753 4.900472 4.790613 11 12 13 14 15 11 N 0.000000 12 O 1.202980 0.000000 13 O 1.225705 2.169462 0.000000 14 H 2.707958 2.485714 3.868563 0.000000 15 H 4.545352 4.493079 5.667575 2.472287 0.000000 16 H 5.215855 5.584918 6.041697 4.281996 2.480631 17 H 4.636632 5.410826 4.998860 5.018947 4.310976 18 H 2.494797 3.647379 1.905783 4.651714 5.766416 19 O 5.138002 6.131810 4.973934 6.414237 6.282095 20 H 6.001671 7.060018 5.311214 8.003330 8.452479 21 H 4.716025 5.681678 3.903932 7.049931 7.880156 22 H 4.977794 6.117909 4.132487 7.079431 7.942093 16 17 18 19 20 16 H 0.000000 17 H 2.431607 0.000000 18 H 5.360561 3.690704 0.000000 19 O 4.584136 2.152758 3.182432 0.000000 20 H 7.058614 4.651387 3.585792 2.562693 0.000000 21 H 6.921542 4.728829 2.549716 3.117338 1.781980 22 H 6.993819 4.784472 2.521485 3.110274 1.781140 21 22 21 H 0.000000 22 H 1.766754 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 -3.604508 -0.891821 0.022352 2 6 0 -2.599134 0.216337 -0.045020 3 7 0 -1.235623 -0.252337 0.189586 4 6 0 -0.099457 0.437596 0.154099 5 6 0 -0.010701 1.815825 -0.138870 6 6 0 1.211148 2.434028 -0.188284 7 6 0 2.457066 1.759343 0.040982 8 6 0 2.460113 0.450338 0.328486 9 6 0 1.186146 -0.293823 0.524709 10 1 0 1.104473 -0.515842 1.600147 11 7 0 1.276788 -1.715246 -0.101205 12 8 0 2.276193 -1.990471 -0.711614 13 8 0 0.325762 -2.457469 0.115607 14 1 0 3.375744 -0.105540 0.478678 15 1 0 3.383777 2.311791 -0.039639 16 1 0 1.236640 3.489822 -0.434067 17 1 0 -0.916135 2.362801 -0.344060 18 1 0 -1.130645 -1.253309 0.362360 19 8 0 -2.825518 1.375931 -0.222770 20 1 0 -4.595331 -0.475476 -0.136470 21 1 0 -3.394858 -1.644540 -0.742776 22 1 0 -3.567357 -1.387492 0.996647 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1368542 0.6576864 0.4309445 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 788.2378914614 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= 1.20D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/384845/Gau-25789.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999987 -0.001347 -0.000117 0.004895 Ang= -0.58 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999985 -0.000292 0.000254 -0.005387 Ang= -0.62 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) = -645.268122358 A.U. after 12 cycles NFock= 12 Conv=0.71D-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 -0.000062428 0.001575116 0.000262750 2 6 -0.000817572 -0.004792945 -0.000959357 3 7 0.001178459 0.000505710 0.000878623 4 6 -0.000224994 0.000154827 0.000649012 5 6 0.000529020 0.000287565 -0.000620723 6 6 0.000200435 -0.000408387 -0.000368687 7 6 -0.000082046 -0.000033460 -0.000095898 8 6 -0.000065677 -0.000670368 0.000275818 9 6 -0.000206815 0.000198737 -0.000059418 10 1 -0.000098596 0.000125787 0.000092713 11 7 0.000510429 -0.000403809 -0.002065739 12 8 0.000063456 0.000696100 0.000323565 13 8 -0.000679786 -0.000034401 0.001171183 14 1 -0.000023182 -0.000178368 0.000039339 15 1 -0.000073021 0.000275415 0.000024406 16 1 -0.000039679 0.000114272 0.000114328 17 1 -0.000311797 0.000182384 -0.000194889 18 1 -0.000045453 0.000453136 0.000224026 19 8 0.000291001 0.001809700 0.000490882 20 1 -0.000063847 0.000093904 -0.000070708 21 1 0.000062353 0.000144704 -0.000396249 22 1 -0.000040261 -0.000095618 0.000285023 ------------------------------------------------------------------- Cartesian Forces: Max 0.004792945 RMS 0.000810591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001221810 RMS 0.000422939 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 Update second derivatives using D2CorX and points 15 14 16 DE= -2.50D-04 DEPred=-3.47D-04 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 1.3568D+00 7.2433D-01 Trust test= 7.22D-01 RLast= 2.41D-01 DXMaxT set to 8.07D-01 ITU= 1 -1 1 1 0 1 0 1 1 1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00164 0.00418 0.00551 0.01077 0.01397 Eigenvalues --- 0.01514 0.01619 0.01792 0.01959 0.02128 Eigenvalues --- 0.02683 0.02726 0.02822 0.02859 0.04034 Eigenvalues --- 0.05674 0.06610 0.07070 0.07261 0.07401 Eigenvalues --- 0.13660 0.15791 0.15864 0.15994 0.16002 Eigenvalues --- 0.16019 0.16042 0.16310 0.20791 0.21442 Eigenvalues --- 0.21750 0.21972 0.22057 0.22868 0.23818 Eigenvalues --- 0.24813 0.25014 0.27866 0.28747 0.30583 Eigenvalues --- 0.31856 0.32103 0.32189 0.32215 0.32920 Eigenvalues --- 0.33192 0.33340 0.34505 0.37325 0.37423 Eigenvalues --- 0.44122 0.45657 0.49851 0.51844 0.54166 Eigenvalues --- 0.56111 0.69249 0.91391 0.93932 1.02060 RFO step: Lambda=-1.65101883D-04 EMin= 1.63915635D-03 Quartic linear search produced a step of -0.21596. Iteration 1 RMS(Cart)= 0.01515444 RMS(Int)= 0.00013778 Iteration 2 RMS(Cart)= 0.00019003 RMS(Int)= 0.00003916 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83038 0.00016 0.00028 -0.00030 -0.00001 2.83037 R2 2.05303 0.00008 -0.00004 0.00042 0.00038 2.05341 R3 2.06660 0.00021 0.00001 0.00054 0.00055 2.06715 R4 2.06691 -0.00006 -0.00010 0.00027 0.00018 2.06709 R5 2.76046 0.00078 -0.00041 0.00359 0.00318 2.76364 R6 2.25781 -0.00041 0.00003 -0.00044 -0.00041 2.25740 R7 2.51280 -0.00078 0.00013 0.00007 0.00020 2.51299 R8 1.92976 -0.00007 0.00042 -0.00238 -0.00195 1.92780 R9 2.66794 -0.00099 -0.00033 -0.00081 -0.00114 2.66681 R10 2.88151 -0.00075 -0.00096 -0.00113 -0.00211 2.87940 R11 2.58936 -0.00018 0.00024 -0.00095 -0.00070 2.58866 R12 2.03626 0.00035 0.00007 0.00051 0.00059 2.03685 R13 2.71232 0.00004 -0.00098 0.00171 0.00075 2.71306 R14 2.04908 0.00009 -0.00003 0.00039 0.00036 2.04943 R15 2.53263 0.00006 0.00104 -0.00101 0.00003 2.53266 R16 2.04448 0.00001 0.00002 0.00002 0.00004 2.04452 R17 2.81263 0.00018 -0.00046 0.00037 -0.00010 2.81252 R18 2.04400 -0.00003 -0.00034 0.00099 0.00065 2.04465 R19 2.08087 -0.00018 0.00067 -0.00181 -0.00114 2.07972 R20 2.93998 0.00036 0.00447 -0.00118 0.00329 2.94328 R21 2.27330 0.00066 -0.00046 0.00133 0.00087 2.27417 R22 2.31625 -0.00121 -0.00051 -0.00185 -0.00237 2.31388 A1 1.89871 0.00004 -0.00000 0.00048 0.00048 1.89919 A2 1.92740 0.00063 0.00054 0.00090 0.00144 1.92884 A3 1.93110 -0.00055 -0.00045 -0.00078 -0.00123 1.92987 A4 1.91382 -0.00024 -0.00007 -0.00063 -0.00069 1.91312 A5 1.91226 0.00014 0.00009 -0.00048 -0.00040 1.91187 A6 1.88051 -0.00001 -0.00011 0.00049 0.00038 1.88089 A7 1.96270 0.00017 -0.00016 0.00022 -0.00015 1.96255 A8 2.21128 0.00047 -0.00008 0.00126 0.00097 2.21226 A9 2.10848 -0.00060 0.00037 -0.00027 -0.00011 2.10836 A10 2.24823 -0.00088 0.00048 -0.00186 -0.00138 2.24685 A11 2.02374 0.00059 0.00182 -0.00470 -0.00288 2.02086 A12 2.01005 0.00028 -0.00262 0.00621 0.00358 2.01364 A13 2.17216 -0.00042 -0.00022 -0.00086 -0.00106 2.17110 A14 2.05446 -0.00027 0.00100 -0.00347 -0.00245 2.05201 A15 2.05521 0.00069 -0.00079 0.00427 0.00344 2.05866 A16 2.09899 -0.00028 0.00062 -0.00235 -0.00174 2.09725 A17 2.07399 0.00005 -0.00034 0.00102 0.00070 2.07469 A18 2.10994 0.00023 -0.00037 0.00145 0.00109 2.11102 A19 2.16062 0.00003 -0.00055 0.00111 0.00057 2.16120 A20 2.05831 0.00005 -0.00005 0.00086 0.00080 2.05912 A21 2.06406 -0.00009 0.00055 -0.00193 -0.00139 2.06267 A22 2.08905 0.00003 0.00024 -0.00036 -0.00012 2.08892 A23 2.08474 -0.00006 0.00046 -0.00117 -0.00070 2.08403 A24 2.10922 0.00003 -0.00073 0.00149 0.00076 2.10998 A25 2.11143 -0.00028 -0.00056 0.00101 0.00041 2.11184 A26 2.13373 0.00009 0.00002 0.00064 0.00068 2.13441 A27 2.03680 0.00019 0.00063 -0.00180 -0.00115 2.03565 A28 2.03732 -0.00016 0.00052 -0.00114 -0.00059 2.03673 A29 1.84580 0.00014 -0.00267 0.00806 0.00538 1.85118 A30 1.97098 -0.00103 0.00482 -0.01033 -0.00547 1.96551 A31 1.86822 -0.00020 -0.00284 0.00573 0.00289 1.87110 A32 1.93253 0.00122 0.00216 -0.00490 -0.00266 1.92987 A33 1.78547 0.00003 -0.00368 0.00563 0.00192 1.78739 A34 2.05056 0.00047 0.00039 -0.00593 -0.00554 2.04503 A35 2.02293 -0.00073 0.00041 0.00002 0.00044 2.02337 A36 2.20907 0.00028 -0.00094 0.00611 0.00517 2.21425 D1 3.11854 0.00062 0.00637 0.01769 0.02407 -3.14058 D2 0.01795 -0.00075 -0.00582 -0.01647 -0.02230 -0.00435 D3 -1.06349 0.00074 0.00662 0.01777 0.02440 -1.03909 D4 2.11911 -0.00064 -0.00557 -0.01639 -0.02197 2.09714 D5 1.01702 0.00077 0.00654 0.01846 0.02501 1.04202 D6 -2.08357 -0.00060 -0.00565 -0.01570 -0.02136 -2.10493 D7 3.09206 -0.00075 -0.01005 -0.01608 -0.02609 3.06597 D8 0.00515 -0.00051 -0.00399 -0.00800 -0.01200 -0.00685 D9 -0.08782 0.00055 0.00134 0.01585 0.01720 -0.07062 D10 3.10846 0.00080 0.00739 0.02393 0.03128 3.13974 D11 -0.00593 -0.00004 -0.00433 0.00455 0.00024 -0.00568 D12 3.07845 -0.00004 -0.00463 0.00357 -0.00104 3.07741 D13 3.08134 -0.00027 -0.01017 -0.00377 -0.01396 3.06738 D14 -0.11747 -0.00028 -0.01048 -0.00474 -0.01524 -0.13272 D15 -3.11007 -0.00023 0.00501 -0.01734 -0.01233 -3.12241 D16 0.00707 -0.00019 0.00166 -0.01179 -0.01014 -0.00307 D17 0.08876 -0.00019 0.00526 -0.01613 -0.01087 0.07789 D18 -3.07728 -0.00015 0.00191 -0.01058 -0.00868 -3.08595 D19 3.02293 0.00023 -0.00458 0.02119 0.01661 3.03954 D20 -1.18536 -0.00002 -0.00979 0.03367 0.02388 -1.16148 D21 0.75338 -0.00038 -0.01345 0.04004 0.02660 0.77998 D22 -0.17198 0.00019 -0.00485 0.02013 0.01528 -0.15670 D23 1.90292 -0.00006 -0.01006 0.03261 0.02255 1.92547 D24 -2.44153 -0.00042 -0.01373 0.03898 0.02527 -2.41625 D25 0.00294 0.00011 -0.00183 0.00300 0.00116 0.00410 D26 3.12286 -0.00003 -0.00433 0.00503 0.00069 3.12355 D27 -3.11370 0.00007 0.00159 -0.00266 -0.00107 -3.11477 D28 0.00622 -0.00006 -0.00091 -0.00063 -0.00154 0.00468 D29 -0.00570 0.00003 -0.00241 0.00680 0.00439 -0.00131 D30 3.11546 -0.00018 -0.00375 0.00456 0.00081 3.11627 D31 -3.12555 0.00017 0.00010 0.00474 0.00483 -3.12072 D32 -0.00440 -0.00004 -0.00124 0.00249 0.00126 -0.00314 D33 -0.08865 0.00000 0.00272 -0.00184 0.00090 -0.08775 D34 3.10804 -0.00015 0.00066 0.00162 0.00229 3.11033 D35 3.07367 0.00022 0.00406 0.00048 0.00455 3.07822 D36 -0.01282 0.00006 0.00200 0.00393 0.00594 -0.00688 D37 0.17508 -0.00016 0.00089 -0.01152 -0.01063 0.16445 D38 -1.88769 -0.00009 0.00603 -0.02533 -0.01929 -1.90698 D39 2.46263 -0.00060 0.01080 -0.03258 -0.02178 2.44085 D40 -3.01867 -0.00002 0.00282 -0.01472 -0.01189 -3.03056 D41 1.20174 0.00006 0.00797 -0.02853 -0.02055 1.18119 D42 -0.73112 -0.00045 0.01274 -0.03578 -0.02304 -0.75416 D43 2.24029 -0.00018 0.01659 -0.00505 0.01150 2.25179 D44 -0.93654 0.00037 0.01306 0.00066 0.01367 -0.92286 D45 -0.08131 -0.00015 0.00913 0.01055 0.01972 -0.06159 D46 3.02505 0.00040 0.00560 0.01626 0.02189 3.04694 D47 -2.06711 -0.00043 0.01339 0.00312 0.01652 -2.05059 D48 1.03925 0.00012 0.00985 0.00883 0.01869 1.05794 Item Value Threshold Converged? Maximum Force 0.001222 0.000450 NO RMS Force 0.000423 0.000300 NO Maximum Displacement 0.072089 0.001800 NO RMS Displacement 0.015155 0.001200 NO Predicted change in Energy=-1.044295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179043 0.225897 -0.005475 2 6 0 -0.089130 -0.012230 1.448721 3 7 0 1.128364 0.041597 2.257169 4 6 0 1.254490 -0.044505 3.578190 5 6 0 0.175314 -0.204970 4.473263 6 6 0 0.402993 -0.261399 5.822892 7 6 0 1.705418 -0.161168 6.418588 8 6 0 2.782590 -0.004134 5.636763 9 6 0 2.665392 -0.042587 4.153560 10 1 0 3.133989 -0.978746 3.814123 11 7 0 3.575502 1.041871 3.504324 12 8 0 4.171276 1.776571 4.248323 13 8 0 3.634059 1.029543 2.281336 14 1 0 3.779993 0.104384 6.041852 15 1 0 1.800571 -0.191190 7.495892 16 1 0 -0.453637 -0.368209 6.479357 17 1 0 -0.825541 -0.260683 4.077093 18 1 0 1.992502 0.223725 1.746482 19 8 0 -1.150686 -0.221808 1.954840 20 1 0 -0.760880 0.174124 -0.548247 21 1 0 0.635862 1.208500 -0.155161 22 1 0 0.869699 -0.526467 -0.397221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497767 0.000000 3 N 2.460637 1.462456 0.000000 4 C 3.751314 2.518134 1.329819 0.000000 5 C 4.499417 3.042192 2.424906 1.411214 0.000000 6 C 5.852988 4.408815 3.651349 2.410555 1.369862 7 C 6.614244 5.286035 4.206128 2.878334 2.475364 8 C 6.218217 5.078045 3.763006 2.564068 2.862159 9 C 4.852998 3.860631 2.442508 1.523712 2.515764 10 H 4.977168 4.113123 2.736373 2.112105 3.128410 11 N 4.951811 4.331993 2.923086 2.563740 3.748964 12 O 6.036332 5.402651 4.029162 3.503289 4.465961 13 O 4.220484 3.954830 2.693535 2.915091 4.276854 14 H 7.039302 6.006710 4.621570 3.531284 3.943334 15 H 7.685950 6.338082 5.286802 3.958297 3.431900 16 H 6.542652 5.056371 4.527421 3.382197 2.108706 17 H 4.232412 2.740871 2.687237 2.149922 1.077852 18 H 2.521505 2.116017 1.020150 1.992928 3.304736 19 O 2.410696 1.194563 2.314055 2.907159 2.846228 20 H 1.086618 2.115149 3.384843 4.597499 5.122082 21 H 1.093891 2.142016 2.724620 3.986306 4.861307 22 H 1.093857 2.142730 2.726791 4.022964 4.930227 6 7 8 9 10 6 C 0.000000 7 C 1.435692 0.000000 8 C 2.400690 1.340227 0.000000 9 C 2.820106 2.462917 1.488323 0.000000 10 H 3.465267 3.080988 2.096513 1.100543 0.000000 11 N 4.139937 3.665712 2.504023 1.557516 2.091364 12 O 4.564268 3.813834 2.650872 2.363472 2.975948 13 O 4.964769 4.717446 3.612807 2.364952 2.575409 14 H 3.403802 2.125161 1.081982 2.197631 2.559935 15 H 2.181074 1.081915 2.110856 3.455602 3.994205 16 H 1.084514 2.169811 3.363879 3.904319 4.510797 17 H 2.134739 3.449385 3.939162 3.498575 4.032697 18 H 4.402158 4.696715 3.976235 2.513509 2.650296 19 O 4.168610 5.299627 5.392087 4.407828 4.731631 20 H 6.491201 7.398096 7.130379 5.821795 5.960653 21 H 6.160516 6.799567 6.294864 4.924357 5.174930 22 H 6.243226 6.876563 6.351452 4.916122 4.802810 11 12 13 14 15 11 N 0.000000 12 O 1.203439 0.000000 13 O 1.224451 2.171564 0.000000 14 H 2.712885 2.483154 3.875396 0.000000 15 H 4.539101 4.476497 5.660694 2.473804 0.000000 16 H 5.203182 5.564837 6.023815 4.282333 2.479139 17 H 4.625353 5.398880 4.977696 5.020408 4.311552 18 H 2.503050 3.663004 1.905288 4.653984 5.767556 19 O 5.131729 6.129997 4.956437 6.412617 6.278066 20 H 5.998377 7.064070 5.296582 8.003361 8.450009 21 H 4.696922 5.675608 3.867523 7.036164 7.864750 22 H 5.000310 6.146989 4.151809 7.094324 7.954883 16 17 18 19 20 16 H 0.000000 17 H 2.433259 0.000000 18 H 5.360418 3.688870 0.000000 19 O 4.580236 2.147368 3.181437 0.000000 20 H 7.055192 4.646182 3.584599 2.564011 0.000000 21 H 6.905784 4.712343 2.535054 3.112819 1.781948 22 H 7.004541 4.792073 2.533562 3.115600 1.781131 21 22 21 H 0.000000 22 H 1.767310 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 -3.605664 -0.889023 0.025294 2 6 0 -2.600620 0.220311 -0.025406 3 7 0 -1.236263 -0.251162 0.209163 4 6 0 -0.098498 0.435438 0.159272 5 6 0 -0.009336 1.809107 -0.151546 6 6 0 1.212863 2.425838 -0.200476 7 6 0 2.457572 1.753891 0.045285 8 6 0 2.458878 0.447382 0.344015 9 6 0 1.184032 -0.296614 0.534659 10 1 0 1.099624 -0.528408 1.607199 11 7 0 1.275372 -1.712586 -0.107630 12 8 0 2.286095 -1.981933 -0.702739 13 8 0 0.315524 -2.449042 0.081066 14 1 0 3.373312 -0.106933 0.509031 15 1 0 3.384399 2.306151 -0.035590 16 1 0 1.241538 3.478574 -0.459501 17 1 0 -0.914030 2.353421 -0.368378 18 1 0 -1.135865 -1.251706 0.381028 19 8 0 -2.821151 1.375640 -0.234121 20 1 0 -4.593799 -0.475274 -0.156744 21 1 0 -3.379496 -1.646079 -0.731219 22 1 0 -3.588550 -1.378823 1.003213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1424907 0.6570782 0.4317613 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 788.5952144033 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= 1.19D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384845/Gau-25789.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000195 0.000307 0.000311 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) = -645.268189490 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 0.000211251 -0.000478864 -0.000138553 2 6 -0.001049338 0.001393610 0.000281988 3 7 -0.000547482 -0.000746810 0.000235904 4 6 -0.000321632 -0.000524281 -0.000254863 5 6 0.000345577 0.000176180 -0.000583751 6 6 0.000157183 -0.000215561 0.000324710 7 6 -0.000185324 0.000151538 -0.000284024 8 6 0.000249255 -0.001208154 0.000400349 9 6 -0.000377109 0.000671809 0.000294106 10 1 -0.000084916 0.000100331 -0.000064274 11 7 0.000013064 -0.000793737 -0.000191929 12 8 0.000374208 0.000873409 -0.001136028 13 8 0.000560662 0.000600878 0.000785814 14 1 -0.000360052 0.000022301 0.000077183 15 1 0.000003522 0.000120483 -0.000010104 16 1 0.000000668 0.000089483 -0.000024957 17 1 -0.000051603 0.000078675 -0.000027623 18 1 0.000598571 0.000157614 0.000281710 19 8 0.000471615 -0.000453236 0.000006767 20 1 0.000027585 -0.000022191 0.000027418 21 1 -0.000026998 -0.000053429 0.000084003 22 1 -0.000008709 0.000059951 -0.000083846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393610 RMS 0.000447174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001745930 RMS 0.000349755 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 15 14 16 17 DE= -6.71D-05 DEPred=-1.04D-04 R= 6.43D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 1.3568D+00 3.4672D-01 Trust test= 6.43D-01 RLast= 1.16D-01 DXMaxT set to 8.07D-01 ITU= 1 1 -1 1 1 0 1 0 1 1 1 -1 0 1 0 1 0 Eigenvalues --- 0.00161 0.00356 0.00551 0.01119 0.01489 Eigenvalues --- 0.01550 0.01659 0.01888 0.01964 0.02086 Eigenvalues --- 0.02665 0.02779 0.02857 0.03526 0.04109 Eigenvalues --- 0.05595 0.06546 0.07078 0.07258 0.07406 Eigenvalues --- 0.14203 0.15791 0.15889 0.16000 0.16002 Eigenvalues --- 0.16018 0.16053 0.16410 0.20601 0.21395 Eigenvalues --- 0.21507 0.21891 0.22272 0.23087 0.23856 Eigenvalues --- 0.24793 0.25010 0.27938 0.30567 0.31805 Eigenvalues --- 0.32044 0.32189 0.32213 0.32710 0.33154 Eigenvalues --- 0.33334 0.33907 0.34915 0.37025 0.38523 Eigenvalues --- 0.44149 0.45956 0.49816 0.51255 0.53998 Eigenvalues --- 0.56269 0.69189 0.90834 0.93774 1.02016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 RFO step: Lambda=-7.29174899D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81461 0.18539 Iteration 1 RMS(Cart)= 0.01289623 RMS(Int)= 0.00016961 Iteration 2 RMS(Cart)= 0.00018850 RMS(Int)= 0.00000831 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83037 0.00007 0.00000 -0.00001 -0.00000 2.83037 R2 2.05341 -0.00004 -0.00007 0.00013 0.00006 2.05347 R3 2.06715 -0.00007 -0.00010 0.00013 0.00003 2.06718 R4 2.06709 -0.00002 -0.00003 0.00007 0.00004 2.06713 R5 2.76364 0.00020 -0.00059 0.00206 0.00147 2.76512 R6 2.25740 -0.00034 0.00008 -0.00045 -0.00037 2.25702 R7 2.51299 -0.00067 -0.00004 -0.00128 -0.00132 2.51167 R8 1.92780 0.00039 0.00036 0.00011 0.00047 1.92827 R9 2.66681 -0.00055 0.00021 -0.00085 -0.00064 2.66616 R10 2.87940 0.00041 0.00039 -0.00008 0.00031 2.87971 R11 2.58866 0.00006 0.00013 -0.00050 -0.00037 2.58829 R12 2.03685 0.00005 -0.00011 0.00037 0.00026 2.03710 R13 2.71306 -0.00028 -0.00014 0.00060 0.00047 2.71353 R14 2.04943 -0.00002 -0.00007 0.00013 0.00007 2.04950 R15 2.53266 -0.00008 -0.00001 -0.00075 -0.00076 2.53190 R16 2.04452 -0.00001 -0.00001 -0.00001 -0.00002 2.04450 R17 2.81252 0.00039 0.00002 0.00065 0.00066 2.81318 R18 2.04465 -0.00030 -0.00012 -0.00008 -0.00020 2.04445 R19 2.07972 -0.00010 0.00021 -0.00071 -0.00049 2.07923 R20 2.94328 0.00125 -0.00061 -0.00087 -0.00148 2.94179 R21 2.27417 0.00002 -0.00016 0.00057 0.00040 2.27457 R22 2.31388 -0.00076 0.00044 -0.00063 -0.00019 2.31368 A1 1.89919 -0.00003 -0.00009 0.00016 0.00007 1.89926 A2 1.92884 -0.00014 -0.00027 0.00005 -0.00022 1.92862 A3 1.92987 0.00018 0.00023 0.00015 0.00038 1.93025 A4 1.91312 0.00005 0.00013 -0.00020 -0.00007 1.91306 A5 1.91187 -0.00005 0.00007 -0.00019 -0.00012 1.91175 A6 1.88089 -0.00002 -0.00007 0.00003 -0.00004 1.88085 A7 1.96255 -0.00002 0.00003 -0.00019 -0.00013 1.96242 A8 2.21226 0.00029 -0.00018 0.00121 0.00107 2.21333 A9 2.10836 -0.00026 0.00002 -0.00100 -0.00095 2.10742 A10 2.24685 -0.00031 0.00026 -0.00155 -0.00129 2.24556 A11 2.02086 0.00068 0.00053 0.00143 0.00197 2.02283 A12 2.01364 -0.00037 -0.00066 -0.00008 -0.00074 2.01290 A13 2.17110 -0.00059 0.00020 -0.00054 -0.00033 2.17077 A14 2.05201 0.00035 0.00045 -0.00142 -0.00096 2.05105 A15 2.05866 0.00024 -0.00064 0.00217 0.00151 2.06017 A16 2.09725 0.00007 0.00032 -0.00095 -0.00063 2.09662 A17 2.07469 -0.00005 -0.00013 0.00016 0.00003 2.07472 A18 2.11102 -0.00002 -0.00020 0.00079 0.00059 2.11162 A19 2.16120 -0.00007 -0.00011 0.00037 0.00027 2.16146 A20 2.05912 0.00002 -0.00015 0.00030 0.00015 2.05927 A21 2.06267 0.00005 0.00026 -0.00069 -0.00043 2.06223 A22 2.08892 0.00016 0.00002 0.00054 0.00055 2.08948 A23 2.08403 -0.00006 0.00013 -0.00089 -0.00076 2.08328 A24 2.10998 -0.00010 -0.00014 0.00029 0.00015 2.11013 A25 2.11184 0.00003 -0.00008 0.00037 0.00026 2.11210 A26 2.13441 -0.00022 -0.00013 -0.00039 -0.00051 2.13390 A27 2.03565 0.00020 0.00021 0.00030 0.00052 2.03616 A28 2.03673 -0.00039 0.00011 -0.00013 -0.00003 2.03670 A29 1.85118 0.00003 -0.00100 -0.00013 -0.00113 1.85006 A30 1.96551 -0.00006 0.00101 -0.00597 -0.00495 1.96056 A31 1.87110 -0.00013 -0.00054 0.00036 -0.00017 1.87093 A32 1.92987 0.00073 0.00049 0.00421 0.00471 1.93458 A33 1.78739 -0.00022 -0.00036 0.00209 0.00172 1.78912 A34 2.04503 0.00156 0.00103 0.00295 0.00398 2.04900 A35 2.02337 0.00019 -0.00008 -0.00229 -0.00237 2.02099 A36 2.21425 -0.00175 -0.00096 -0.00050 -0.00147 2.21278 D1 -3.14058 -0.00019 -0.00446 -0.00203 -0.00649 3.13611 D2 -0.00435 0.00023 0.00413 0.00133 0.00547 0.00112 D3 -1.03909 -0.00023 -0.00452 -0.00214 -0.00667 -1.04576 D4 2.09714 0.00019 0.00407 0.00122 0.00530 2.10244 D5 1.04202 -0.00023 -0.00464 -0.00198 -0.00662 1.03541 D6 -2.10493 0.00019 0.00396 0.00138 0.00534 -2.09959 D7 3.06597 0.00016 0.00484 0.00114 0.00596 3.07193 D8 -0.00685 0.00028 0.00222 0.00498 0.00720 0.00035 D9 -0.07062 -0.00023 -0.00319 -0.00200 -0.00519 -0.07581 D10 3.13974 -0.00011 -0.00580 0.00184 -0.00395 3.13580 D11 -0.00568 0.00002 -0.00004 0.00220 0.00216 -0.00353 D12 3.07741 0.00011 0.00019 0.00665 0.00684 3.08425 D13 3.06738 -0.00005 0.00259 -0.00158 0.00101 3.06839 D14 -0.13272 0.00004 0.00283 0.00287 0.00569 -0.12702 D15 -3.12241 -0.00008 0.00229 -0.00407 -0.00178 -3.12418 D16 -0.00307 -0.00006 0.00188 -0.00395 -0.00207 -0.00514 D17 0.07789 -0.00017 0.00202 -0.00842 -0.00640 0.07149 D18 -3.08595 -0.00015 0.00161 -0.00830 -0.00670 -3.09265 D19 3.03954 0.00031 -0.00308 0.01209 0.00901 3.04855 D20 -1.16148 -0.00007 -0.00443 0.01237 0.00794 -1.15354 D21 0.77998 -0.00034 -0.00493 0.01196 0.00703 0.78701 D22 -0.15670 0.00036 -0.00283 0.01616 0.01333 -0.14337 D23 1.92547 -0.00002 -0.00418 0.01644 0.01226 1.93773 D24 -2.41625 -0.00029 -0.00469 0.01603 0.01135 -2.40491 D25 0.00410 -0.00001 -0.00022 -0.00045 -0.00067 0.00343 D26 3.12355 -0.00004 -0.00013 -0.00146 -0.00159 3.12196 D27 -3.11477 -0.00002 0.00020 -0.00056 -0.00037 -3.11514 D28 0.00468 -0.00005 0.00029 -0.00157 -0.00129 0.00339 D29 -0.00131 0.00003 -0.00081 0.00119 0.00038 -0.00093 D30 3.11627 -0.00003 -0.00015 -0.00182 -0.00196 3.11431 D31 -3.12072 0.00006 -0.00090 0.00219 0.00129 -3.11943 D32 -0.00314 0.00000 -0.00023 -0.00082 -0.00105 -0.00419 D33 -0.08775 0.00014 -0.00017 0.00758 0.00741 -0.08034 D34 3.11033 -0.00007 -0.00042 0.00153 0.00111 3.11144 D35 3.07822 0.00020 -0.00084 0.01065 0.00980 3.08802 D36 -0.00688 -0.00001 -0.00110 0.00460 0.00350 -0.00338 D37 0.16445 -0.00037 0.00197 -0.01612 -0.01415 0.15030 D38 -1.90698 -0.00007 0.00358 -0.01614 -0.01256 -1.91954 D39 2.44085 -0.00009 0.00404 -0.02077 -0.01673 2.42412 D40 -3.03056 -0.00018 0.00220 -0.01043 -0.00822 -3.03878 D41 1.18119 0.00012 0.00381 -0.01044 -0.00663 1.17456 D42 -0.75416 0.00009 0.00427 -0.01508 -0.01080 -0.76497 D43 2.25179 -0.00015 -0.00213 -0.03741 -0.03955 2.21223 D44 -0.92286 0.00002 -0.00253 -0.03257 -0.03512 -0.95798 D45 -0.06159 -0.00022 -0.00365 -0.03574 -0.03938 -0.10097 D46 3.04694 -0.00006 -0.00406 -0.03090 -0.03494 3.01200 D47 -2.05059 -0.00026 -0.00306 -0.03893 -0.04200 -2.09259 D48 1.05794 -0.00010 -0.00347 -0.03409 -0.03756 1.02038 Item Value Threshold Converged? Maximum Force 0.001746 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.074421 0.001800 NO RMS Displacement 0.012895 0.001200 NO Predicted change in Energy=-3.687810D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179424 0.222854 -0.004793 2 6 0 -0.089389 -0.004502 1.451005 3 7 0 1.130354 0.041216 2.257974 4 6 0 1.256142 -0.045175 3.578305 5 6 0 0.176247 -0.200020 4.472963 6 6 0 0.404369 -0.259324 5.822196 7 6 0 1.707891 -0.168516 6.417601 8 6 0 2.785878 -0.017590 5.636388 9 6 0 2.667639 -0.043752 4.152649 10 1 0 3.137360 -0.976124 3.805278 11 7 0 3.568328 1.048874 3.505859 12 8 0 4.131894 1.812016 4.246661 13 8 0 3.650627 1.017212 2.284690 14 1 0 3.783733 0.082653 6.042206 15 1 0 1.802269 -0.198512 7.494963 16 1 0 -0.452539 -0.360117 6.479308 17 1 0 -0.825086 -0.248862 4.076720 18 1 0 1.996065 0.218051 1.747598 19 8 0 -1.150266 -0.211608 1.959094 20 1 0 -0.760814 0.171278 -0.547106 21 1 0 0.640010 1.202714 -0.160889 22 1 0 0.867046 -0.534651 -0.392003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497765 0.000000 3 N 2.461173 1.463236 0.000000 4 C 3.750967 2.517441 1.329120 0.000000 5 C 4.497681 3.039904 2.423776 1.410873 0.000000 6 C 5.851230 4.406363 3.649802 2.409652 1.369667 7 C 6.613360 5.284334 4.204763 2.877654 2.475590 8 C 6.218870 5.077869 3.762698 2.564480 2.863043 9 C 4.852486 3.860262 2.441365 1.523876 2.516756 10 H 4.970269 4.110785 2.730788 2.111199 3.133103 11 N 4.948905 4.325612 2.918272 2.558983 3.741823 12 O 6.018498 5.379094 4.012462 3.487952 4.443720 13 O 4.233437 3.965684 2.702788 2.921586 4.282699 14 H 7.041086 6.007311 4.621964 3.532119 3.944158 15 H 7.684889 6.336042 5.285357 3.957522 3.431681 16 H 6.540856 5.053926 4.526177 3.381508 2.108654 17 H 4.229694 2.737762 2.686211 2.149748 1.077989 18 H 2.524100 2.118163 1.020397 1.992050 3.303655 19 O 2.411159 1.194365 2.313974 2.905227 2.842412 20 H 1.086651 2.115220 3.385543 4.597170 5.120257 21 H 1.093906 2.141867 2.727712 3.989788 4.863673 22 H 1.093877 2.143013 2.724579 4.019244 4.925147 6 7 8 9 10 6 C 0.000000 7 C 1.435940 0.000000 8 C 2.400946 1.339824 0.000000 9 C 2.820682 2.463065 1.488672 0.000000 10 H 3.471455 3.085424 2.096494 1.100282 0.000000 11 N 4.133695 3.663537 2.507734 1.556730 2.091889 12 O 4.546119 3.809367 2.662810 2.365746 2.992932 13 O 4.968066 4.718169 3.612822 2.362452 2.559105 14 H 3.403741 2.124412 1.081874 2.198197 2.557861 15 H 2.180819 1.081904 2.110574 3.455992 4.000115 16 H 1.084549 2.169787 3.363805 3.904989 4.518548 17 H 2.135030 3.449949 3.940192 3.499567 4.037768 18 H 4.400424 4.694828 3.975176 2.510742 2.638685 19 O 4.164460 5.296150 5.390117 4.406389 4.730393 20 H 6.489304 7.397101 7.130938 5.821359 5.954455 21 H 6.163633 6.804202 6.300977 4.926618 5.168614 22 H 6.237479 6.871083 6.347501 4.912940 4.792326 11 12 13 14 15 11 N 0.000000 12 O 1.203653 0.000000 13 O 1.224348 2.170866 0.000000 14 H 2.722690 2.517121 3.874280 0.000000 15 H 4.537388 4.474465 5.660508 2.473005 0.000000 16 H 5.195578 5.542554 6.027257 4.281717 2.478272 17 H 4.616502 5.371010 4.984609 5.021379 4.311602 18 H 2.500752 3.653465 1.914342 4.653789 5.765699 19 O 5.123127 6.101576 4.966346 6.411142 6.274033 20 H 5.994845 7.043494 5.309942 8.004985 8.448728 21 H 4.695077 5.656058 3.883180 7.043856 7.869329 22 H 4.999780 6.138671 4.161885 7.091345 7.949331 16 17 18 19 20 16 H 0.000000 17 H 2.433844 0.000000 18 H 5.359013 3.688050 0.000000 19 O 4.576157 2.142772 3.182567 0.000000 20 H 7.053219 4.643319 3.587231 2.565016 0.000000 21 H 6.908568 4.712845 2.539836 3.114437 1.781945 22 H 6.999049 4.786906 2.533601 3.114733 1.781100 21 22 21 H 0.000000 22 H 1.767313 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 -3.607716 -0.877528 0.030838 2 6 0 -2.597463 0.226470 -0.031423 3 7 0 -1.235202 -0.248644 0.212649 4 6 0 -0.096132 0.434412 0.162519 5 6 0 -0.003002 1.805844 -0.155386 6 6 0 1.220761 2.419225 -0.201807 7 6 0 2.462959 1.745996 0.054373 8 6 0 2.460677 0.441639 0.360600 9 6 0 1.183534 -0.301920 0.539969 10 1 0 1.092621 -0.538772 1.610602 11 7 0 1.268041 -1.713214 -0.111581 12 8 0 2.259385 -1.973487 -0.742671 13 8 0 0.319427 -2.456861 0.103244 14 1 0 3.373537 -0.112382 0.534376 15 1 0 3.391079 2.295959 -0.027173 16 1 0 1.253569 3.470109 -0.467915 17 1 0 -0.905736 2.350636 -0.379739 18 1 0 -1.137169 -1.248506 0.391187 19 8 0 -2.812237 1.381981 -0.243962 20 1 0 -4.594333 -0.460585 -0.152344 21 1 0 -3.386890 -1.641727 -0.720073 22 1 0 -3.590864 -1.359610 1.012613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1411939 0.6578139 0.4329418 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 788.7238977264 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 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384845/Gau-25789.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000344 -0.000284 0.001408 Ang= -0.17 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) = -645.268228471 A.U. after 12 cycles NFock= 12 Conv=0.59D-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 0.000066422 0.000053811 -0.000059775 2 6 -0.000363621 -0.000131364 -0.000050319 3 7 -0.000380561 -0.000168329 -0.000274329 4 6 -0.000286680 -0.000069199 0.000278233 5 6 0.000174491 0.000085135 -0.000386835 6 6 0.000125430 0.000048289 0.000458322 7 6 -0.000404917 0.000139884 -0.000060593 8 6 0.000349345 -0.000165475 -0.000159907 9 6 -0.000355905 -0.000422978 0.000373318 10 1 0.000078519 0.000148559 -0.000093288 11 7 0.000303691 -0.000247140 -0.000078715 12 8 0.000046195 0.000241664 -0.000419025 13 8 0.000055529 0.000287589 0.000299893 14 1 -0.000143103 0.000136180 0.000069731 15 1 0.000063714 -0.000177401 -0.000005663 16 1 0.000019437 0.000030635 -0.000046030 17 1 0.000068448 -0.000011473 0.000093815 18 1 0.000361358 0.000120987 0.000044801 19 8 0.000235679 0.000104652 -0.000074406 20 1 0.000030313 0.000010303 0.000043100 21 1 -0.000018998 -0.000053909 -0.000003251 22 1 -0.000024788 0.000039580 0.000050922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458322 RMS 0.000203502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000554194 RMS 0.000137952 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 15 14 16 17 18 DE= -3.90D-05 DEPred=-3.69D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 1.3568D+00 3.1549D-01 Trust test= 1.06D+00 RLast= 1.05D-01 DXMaxT set to 8.07D-01 ITU= 1 1 1 -1 1 1 0 1 0 1 1 1 -1 0 1 0 1 0 Eigenvalues --- 0.00165 0.00342 0.00551 0.01084 0.01488 Eigenvalues --- 0.01590 0.01807 0.01880 0.01965 0.02065 Eigenvalues --- 0.02719 0.02777 0.02858 0.03554 0.04162 Eigenvalues --- 0.05710 0.06423 0.07058 0.07257 0.07406 Eigenvalues --- 0.14109 0.15839 0.15896 0.15990 0.16008 Eigenvalues --- 0.16023 0.16043 0.16432 0.20563 0.21229 Eigenvalues --- 0.21453 0.21867 0.22361 0.23037 0.23839 Eigenvalues --- 0.24783 0.25119 0.27941 0.30556 0.31373 Eigenvalues --- 0.31821 0.32083 0.32190 0.32221 0.33005 Eigenvalues --- 0.33191 0.33341 0.34656 0.37070 0.38163 Eigenvalues --- 0.44296 0.46174 0.49522 0.50825 0.54071 Eigenvalues --- 0.56038 0.71649 0.89918 0.93809 1.01864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 RFO step: Lambda=-1.23569343D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19967 -0.08048 -0.11919 Iteration 1 RMS(Cart)= 0.00527079 RMS(Int)= 0.00001267 Iteration 2 RMS(Cart)= 0.00001538 RMS(Int)= 0.00000552 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83037 -0.00001 -0.00000 -0.00007 -0.00007 2.83030 R2 2.05347 -0.00005 0.00006 -0.00022 -0.00016 2.05331 R3 2.06718 -0.00006 0.00007 -0.00024 -0.00017 2.06701 R4 2.06713 -0.00006 0.00003 -0.00023 -0.00020 2.06693 R5 2.76512 0.00011 0.00067 0.00049 0.00116 2.76627 R6 2.25702 -0.00026 -0.00012 -0.00030 -0.00043 2.25660 R7 2.51167 0.00033 -0.00024 0.00068 0.00044 2.51211 R8 1.92827 0.00031 -0.00014 0.00055 0.00041 1.92868 R9 2.66616 -0.00018 -0.00026 -0.00017 -0.00044 2.66573 R10 2.87971 0.00018 -0.00019 0.00096 0.00076 2.88047 R11 2.58829 0.00026 -0.00016 0.00061 0.00046 2.58875 R12 2.03710 -0.00010 0.00012 -0.00036 -0.00024 2.03687 R13 2.71353 -0.00022 0.00018 -0.00015 0.00004 2.71357 R14 2.04950 -0.00005 0.00006 -0.00019 -0.00014 2.04937 R15 2.53190 0.00017 -0.00015 0.00052 0.00037 2.53227 R16 2.04450 0.00000 0.00000 -0.00002 -0.00002 2.04448 R17 2.81318 -0.00001 0.00012 -0.00034 -0.00023 2.81296 R18 2.04445 -0.00009 0.00004 -0.00024 -0.00021 2.04424 R19 2.07923 -0.00006 -0.00023 -0.00030 -0.00053 2.07870 R20 2.94179 0.00052 0.00010 0.00211 0.00221 2.94400 R21 2.27457 -0.00008 0.00018 -0.00011 0.00008 2.27465 R22 2.31368 -0.00030 -0.00032 -0.00044 -0.00076 2.31292 A1 1.89926 -0.00002 0.00007 -0.00019 -0.00012 1.89914 A2 1.92862 0.00003 0.00013 0.00001 0.00014 1.92876 A3 1.93025 -0.00004 -0.00007 -0.00009 -0.00016 1.93009 A4 1.91306 0.00000 -0.00010 0.00009 -0.00001 1.91304 A5 1.91175 0.00003 -0.00007 0.00021 0.00014 1.91189 A6 1.88085 0.00000 0.00004 -0.00002 0.00001 1.88087 A7 1.96242 -0.00009 -0.00004 -0.00045 -0.00052 1.96190 A8 2.21333 0.00008 0.00033 0.00049 0.00080 2.21413 A9 2.10742 0.00001 -0.00020 -0.00005 -0.00027 2.10715 A10 2.24556 0.00028 -0.00042 0.00137 0.00094 2.24650 A11 2.02283 0.00007 0.00005 0.00002 0.00006 2.02289 A12 2.01290 -0.00035 0.00028 -0.00158 -0.00131 2.01158 A13 2.17077 0.00025 -0.00019 0.00082 0.00063 2.17140 A14 2.05105 -0.00022 -0.00048 -0.00061 -0.00108 2.04997 A15 2.06017 -0.00003 0.00071 -0.00019 0.00050 2.06067 A16 2.09662 0.00006 -0.00033 0.00028 -0.00007 2.09656 A17 2.07472 0.00003 0.00009 0.00035 0.00044 2.07517 A18 2.11162 -0.00009 0.00025 -0.00058 -0.00033 2.11129 A19 2.16146 -0.00005 0.00012 -0.00019 -0.00008 2.16139 A20 2.05927 -0.00000 0.00013 -0.00003 0.00010 2.05936 A21 2.06223 0.00005 -0.00025 0.00026 0.00001 2.06224 A22 2.08948 0.00005 0.00010 0.00011 0.00020 2.08967 A23 2.08328 0.00002 -0.00023 0.00017 -0.00006 2.08321 A24 2.11013 -0.00007 0.00012 -0.00021 -0.00009 2.11004 A25 2.11210 -0.00004 0.00010 -0.00014 -0.00005 2.11205 A26 2.13390 -0.00009 -0.00002 -0.00045 -0.00047 2.13343 A27 2.03616 0.00013 -0.00003 0.00065 0.00062 2.03678 A28 2.03670 0.00000 -0.00008 0.00011 0.00001 2.03671 A29 1.85006 0.00005 0.00042 0.00087 0.00129 1.85134 A30 1.96056 -0.00010 -0.00164 -0.00006 -0.00169 1.95887 A31 1.87093 0.00002 0.00031 0.00104 0.00135 1.87228 A32 1.93458 0.00012 0.00062 -0.00039 0.00023 1.93482 A33 1.78912 -0.00011 0.00057 -0.00165 -0.00108 1.78803 A34 2.04900 0.00049 0.00013 0.00156 0.00169 2.05069 A35 2.02099 0.00007 -0.00042 0.00092 0.00049 2.02149 A36 2.21278 -0.00055 0.00032 -0.00238 -0.00206 2.21072 D1 3.13611 0.00002 0.00157 -0.00086 0.00071 3.13683 D2 0.00112 -0.00002 -0.00157 0.00053 -0.00104 0.00008 D3 -1.04576 0.00002 0.00158 -0.00087 0.00071 -1.04505 D4 2.10244 -0.00001 -0.00156 0.00052 -0.00105 2.10139 D5 1.03541 0.00002 0.00166 -0.00095 0.00071 1.03612 D6 -2.09959 -0.00002 -0.00148 0.00044 -0.00104 -2.10063 D7 3.07193 -0.00004 -0.00192 -0.00031 -0.00222 3.06971 D8 0.00035 0.00003 0.00001 0.00318 0.00319 0.00354 D9 -0.07581 -0.00000 0.00101 -0.00160 -0.00059 -0.07639 D10 3.13580 0.00006 0.00294 0.00189 0.00483 3.14062 D11 -0.00353 0.00002 0.00046 0.00276 0.00322 -0.00031 D12 3.08425 0.00005 0.00124 0.00321 0.00445 3.08870 D13 3.06839 -0.00003 -0.00146 -0.00066 -0.00212 3.06627 D14 -0.12702 -0.00000 -0.00068 -0.00021 -0.00089 -0.12791 D15 -3.12418 -0.00002 -0.00182 -0.00265 -0.00447 -3.12866 D16 -0.00514 0.00001 -0.00162 -0.00032 -0.00194 -0.00708 D17 0.07149 -0.00004 -0.00257 -0.00309 -0.00567 0.06582 D18 -3.09265 -0.00001 -0.00237 -0.00077 -0.00314 -3.09579 D19 3.04855 -0.00001 0.00378 0.00123 0.00501 3.05356 D20 -1.15354 0.00006 0.00443 0.00325 0.00769 -1.14585 D21 0.78701 -0.00009 0.00457 0.00176 0.00633 0.79334 D22 -0.14337 0.00003 0.00448 0.00169 0.00617 -0.13720 D23 1.93773 0.00009 0.00514 0.00371 0.00885 1.94658 D24 -2.40491 -0.00006 0.00528 0.00222 0.00749 -2.39741 D25 0.00343 0.00000 0.00000 0.00095 0.00095 0.00438 D26 3.12196 0.00002 -0.00024 0.00275 0.00252 3.12448 D27 -3.11514 -0.00002 -0.00020 -0.00144 -0.00164 -3.11678 D28 0.00339 -0.00000 -0.00044 0.00036 -0.00008 0.00332 D29 -0.00093 0.00004 0.00060 0.00289 0.00349 0.00256 D30 3.11431 0.00007 -0.00030 0.00596 0.00567 3.11997 D31 -3.11943 0.00002 0.00083 0.00109 0.00192 -3.11751 D32 -0.00419 0.00005 -0.00006 0.00416 0.00410 -0.00009 D33 -0.08034 -0.00004 0.00159 -0.00424 -0.00265 -0.08299 D34 3.11144 -0.00009 0.00049 -0.00563 -0.00513 3.10631 D35 3.08802 -0.00008 0.00250 -0.00737 -0.00487 3.08315 D36 -0.00338 -0.00013 0.00141 -0.00876 -0.00735 -0.01073 D37 0.15030 0.00001 -0.00409 0.00203 -0.00206 0.14824 D38 -1.91954 -0.00007 -0.00481 0.00008 -0.00472 -1.92426 D39 2.42412 -0.00001 -0.00594 0.00166 -0.00427 2.41984 D40 -3.03878 0.00005 -0.00306 0.00331 0.00026 -3.03853 D41 1.17456 -0.00003 -0.00377 0.00137 -0.00240 1.17216 D42 -0.76497 0.00003 -0.00490 0.00295 -0.00196 -0.76692 D43 2.21223 -0.00007 -0.00653 -0.00192 -0.00846 2.20378 D44 -0.95798 0.00011 -0.00538 0.00154 -0.00385 -0.96183 D45 -0.10097 -0.00010 -0.00551 -0.00167 -0.00718 -0.10814 D46 3.01200 0.00008 -0.00437 0.00179 -0.00257 3.00943 D47 -2.09259 -0.00012 -0.00642 -0.00184 -0.00826 -2.10085 D48 1.02038 0.00006 -0.00527 0.00162 -0.00365 1.01673 Item Value Threshold Converged? Maximum Force 0.000554 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.019960 0.001800 NO RMS Displacement 0.005271 0.001200 NO Predicted change in Energy=-6.181736D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181550 0.220471 -0.005600 2 6 0 -0.090134 -0.004165 1.450050 3 7 0 1.129694 0.037026 2.258244 4 6 0 1.255170 -0.046095 3.579048 5 6 0 0.175567 -0.195882 4.474554 6 6 0 0.404873 -0.257262 5.823738 7 6 0 1.709448 -0.172483 6.417770 8 6 0 2.787135 -0.021462 5.635826 9 6 0 2.667561 -0.044730 4.152266 10 1 0 3.139694 -0.974110 3.801058 11 7 0 3.564928 1.052710 3.506193 12 8 0 4.121852 1.821740 4.245994 13 8 0 3.648546 1.022518 2.285483 14 1 0 3.784909 0.078958 6.041509 15 1 0 1.805267 -0.209074 7.494788 16 1 0 -0.451549 -0.356422 6.481614 17 1 0 -0.826285 -0.241669 4.079604 18 1 0 1.996440 0.212369 1.748673 19 8 0 -1.152171 -0.204328 1.957968 20 1 0 -0.758300 0.173282 -0.548811 21 1 0 0.647377 1.197673 -0.162172 22 1 0 0.865611 -0.540952 -0.391129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497729 0.000000 3 N 2.461223 1.463849 0.000000 4 C 3.751455 2.518776 1.329352 0.000000 5 C 4.499462 3.042199 2.424177 1.410641 0.000000 6 C 5.853143 4.408881 3.650304 2.409612 1.369907 7 C 6.614270 5.286309 4.204957 2.877618 2.475768 8 C 6.218785 5.079340 3.762790 2.564734 2.863435 9 C 4.851641 3.861152 2.441114 1.524280 2.517290 10 H 4.966717 4.110939 2.728144 2.112328 3.137719 11 N 4.946974 4.324834 2.918794 2.558840 3.739582 12 O 6.013825 5.375133 4.011155 3.485899 4.438040 13 O 4.232304 3.966075 2.704912 2.922926 4.282302 14 H 7.040720 6.008690 4.622231 3.532553 3.944393 15 H 7.686143 6.338248 5.285675 3.957549 3.431897 16 H 6.543513 5.056811 4.526807 3.381431 2.108871 17 H 4.232989 2.740964 2.687169 2.149711 1.077863 18 H 2.524156 2.118928 1.020616 1.991622 3.303434 19 O 2.411403 1.194139 2.314157 2.906583 2.845376 20 H 1.086565 2.115037 3.385653 4.597979 5.122752 21 H 1.093816 2.141867 2.727296 3.989122 4.864548 22 H 1.093772 2.142785 2.724514 4.019819 4.926469 6 7 8 9 10 6 C 0.000000 7 C 1.435959 0.000000 8 C 2.401267 1.340020 0.000000 9 C 2.821125 2.463089 1.488553 0.000000 10 H 3.476255 3.087942 2.097190 1.100001 0.000000 11 N 4.131947 3.663493 2.508813 1.557900 2.091834 12 O 4.541746 3.809623 2.666550 2.368008 2.996561 13 O 4.967746 4.718466 3.613408 2.363521 2.557816 14 H 3.403691 2.124225 1.081765 2.198410 2.558295 15 H 2.180788 1.081891 2.110688 3.455867 4.001201 16 H 1.084478 2.169750 3.364020 3.905363 4.523708 17 H 2.134946 3.449890 3.940446 3.500145 4.042653 18 H 4.399976 4.693713 3.973642 2.508737 2.631928 19 O 4.167897 5.299029 5.392421 4.408034 4.733883 20 H 6.492128 7.398823 7.131463 5.821011 5.952498 21 H 6.164962 6.804480 6.299336 4.923320 5.160957 22 H 6.238375 6.870876 6.347149 4.912809 4.788895 11 12 13 14 15 11 N 0.000000 12 O 1.203693 0.000000 13 O 1.223943 2.169420 0.000000 14 H 2.724777 2.524814 3.875130 0.000000 15 H 4.538435 4.477212 5.661392 2.472643 0.000000 16 H 5.193348 5.537000 6.026588 4.281451 2.478195 17 H 4.613780 5.363711 4.984089 5.021451 4.311567 18 H 2.501041 3.652953 1.916757 4.652403 5.764720 19 O 5.121344 6.095517 4.965812 6.413292 6.277168 20 H 5.992224 7.037290 5.307985 8.005121 8.450891 21 H 4.689352 5.647421 3.876688 7.041398 7.870749 22 H 5.001519 6.139082 4.165743 7.091221 7.948634 16 17 18 19 20 16 H 0.000000 17 H 2.433772 0.000000 18 H 5.358815 3.688789 0.000000 19 O 4.580107 2.146844 3.182953 0.000000 20 H 7.057022 4.647477 3.587277 2.565476 0.000000 21 H 6.911059 4.715511 2.538134 3.114317 1.781795 22 H 7.000254 4.789524 2.534762 3.114966 1.781034 21 22 21 H 0.000000 22 H 1.767163 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 -3.608258 -0.873353 0.035730 2 6 0 -2.597755 0.230116 -0.030842 3 7 0 -1.235633 -0.244820 0.217983 4 6 0 -0.094974 0.435752 0.164175 5 6 0 0.001701 1.805295 -0.159728 6 6 0 1.226925 2.416438 -0.204188 7 6 0 2.466976 1.741901 0.058967 8 6 0 2.461783 0.437610 0.366294 9 6 0 1.183036 -0.303590 0.542981 10 1 0 1.090091 -0.544311 1.612288 11 7 0 1.264443 -1.714331 -0.112944 12 8 0 2.251326 -1.974332 -0.751175 13 8 0 0.315851 -2.457478 0.101403 14 1 0 3.373579 -0.117801 0.540540 15 1 0 3.395989 2.291234 -0.016247 16 1 0 1.262509 3.466539 -0.472727 17 1 0 -0.899107 2.351430 -0.387917 18 1 0 -1.138117 -1.244496 0.399077 19 8 0 -2.810853 1.384214 -0.251330 20 1 0 -4.594313 -0.457264 -0.151855 21 1 0 -3.386155 -1.641911 -0.710207 22 1 0 -3.593337 -1.349612 1.020256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1407530 0.6576597 0.4331481 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 788.6503342685 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 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384845/Gau-25789.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000010 -0.000051 0.000805 Ang= -0.09 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) = -645.268233503 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 0.000009932 -0.000034920 -0.000021764 2 6 0.000008145 0.000110433 0.000095216 3 7 -0.000149748 -0.000093583 -0.000160797 4 6 -0.000151521 0.000081133 0.000052908 5 6 0.000202060 -0.000007262 -0.000158228 6 6 0.000195562 -0.000115971 0.000217920 7 6 -0.000255032 -0.000016084 -0.000168955 8 6 0.000113636 -0.000028864 -0.000114767 9 6 -0.000190159 -0.000178384 0.000230549 10 1 0.000065053 0.000024798 -0.000032975 11 7 0.000077720 0.000594370 -0.000009356 12 8 -0.000033484 -0.000211004 0.000155663 13 8 -0.000093804 -0.000282155 -0.000194009 14 1 -0.000008550 -0.000004838 0.000054136 15 1 0.000040155 0.000055616 0.000011237 16 1 -0.000021765 0.000076229 -0.000020253 17 1 -0.000034822 0.000004051 0.000000047 18 1 0.000167053 0.000056629 -0.000001890 19 8 0.000070611 -0.000026219 0.000044031 20 1 -0.000016065 0.000002930 -0.000003772 21 1 -0.000002498 -0.000002502 0.000013823 22 1 0.000007522 -0.000004401 0.000011234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594370 RMS 0.000131193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395855 RMS 0.000075695 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 15 14 16 17 18 19 DE= -5.03D-06 DEPred=-6.18D-06 R= 8.14D-01 TightC=F SS= 1.41D+00 RLast= 3.06D-02 DXNew= 1.3568D+00 9.1900D-02 Trust test= 8.14D-01 RLast= 3.06D-02 DXMaxT set to 8.07D-01 ITU= 1 1 1 1 -1 1 1 0 1 0 1 1 1 -1 0 1 0 1 0 Eigenvalues --- 0.00168 0.00292 0.00551 0.01102 0.01488 Eigenvalues --- 0.01567 0.01841 0.01913 0.01980 0.02099 Eigenvalues --- 0.02723 0.02777 0.02895 0.03564 0.04187 Eigenvalues --- 0.05740 0.07012 0.07153 0.07276 0.07423 Eigenvalues --- 0.13562 0.15847 0.15894 0.15965 0.16011 Eigenvalues --- 0.16015 0.16047 0.16449 0.20208 0.20913 Eigenvalues --- 0.21443 0.21828 0.22270 0.23202 0.23850 Eigenvalues --- 0.24793 0.25144 0.27837 0.30550 0.31811 Eigenvalues --- 0.32079 0.32188 0.32217 0.32866 0.33176 Eigenvalues --- 0.33333 0.34294 0.36319 0.37050 0.37852 Eigenvalues --- 0.44173 0.47719 0.49301 0.50646 0.54068 Eigenvalues --- 0.56070 0.71609 0.90916 0.93850 1.01666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 RFO step: Lambda=-3.11556947D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88760 0.16006 0.03807 -0.08573 Iteration 1 RMS(Cart)= 0.00163214 RMS(Int)= 0.00000397 Iteration 2 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83030 -0.00000 0.00001 -0.00005 -0.00004 2.83025 R2 2.05331 0.00002 0.00005 -0.00000 0.00005 2.05336 R3 2.06701 -0.00001 0.00007 -0.00008 -0.00001 2.06700 R4 2.06693 0.00000 0.00004 -0.00004 0.00000 2.06693 R5 2.76627 -0.00014 0.00021 -0.00022 -0.00000 2.76627 R6 2.25660 -0.00004 -0.00001 -0.00011 -0.00011 2.25648 R7 2.51211 0.00002 -0.00010 0.00028 0.00019 2.51230 R8 1.92868 0.00015 -0.00019 0.00046 0.00027 1.92895 R9 2.66573 -0.00017 -0.00008 -0.00032 -0.00040 2.66533 R10 2.88047 -0.00008 -0.00025 -0.00000 -0.00026 2.88021 R11 2.58875 0.00009 -0.00013 0.00023 0.00010 2.58885 R12 2.03687 0.00003 0.00009 -0.00002 0.00007 2.03693 R13 2.71357 -0.00021 0.00008 -0.00049 -0.00041 2.71316 R14 2.04937 -0.00000 0.00005 -0.00005 0.00000 2.04937 R15 2.53227 -0.00000 -0.00008 0.00006 -0.00001 2.53226 R16 2.04448 0.00001 0.00001 0.00004 0.00005 2.04452 R17 2.81296 -0.00010 0.00005 -0.00035 -0.00030 2.81266 R18 2.04424 0.00001 0.00007 -0.00008 -0.00001 2.04423 R19 2.07870 0.00002 -0.00006 0.00003 -0.00004 2.07866 R20 2.94400 0.00006 -0.00004 0.00126 0.00123 2.94523 R21 2.27465 -0.00005 0.00009 -0.00016 -0.00007 2.27458 R22 2.31292 0.00019 -0.00013 -0.00003 -0.00016 2.31276 A1 1.89914 0.00000 0.00006 -0.00000 0.00006 1.89919 A2 1.92876 -0.00002 0.00010 -0.00018 -0.00008 1.92868 A3 1.93009 -0.00001 -0.00007 -0.00006 -0.00013 1.92996 A4 1.91304 0.00001 -0.00006 0.00007 0.00001 1.91305 A5 1.91189 0.00001 -0.00006 0.00015 0.00009 1.91199 A6 1.88087 0.00001 0.00003 0.00003 0.00005 1.88092 A7 1.96190 0.00005 0.00004 0.00004 0.00006 1.96197 A8 2.21413 0.00006 0.00004 0.00028 0.00030 2.21443 A9 2.10715 -0.00010 -0.00002 -0.00033 -0.00037 2.10677 A10 2.24650 -0.00017 -0.00029 -0.00040 -0.00069 2.24581 A11 2.02289 0.00016 -0.00016 0.00092 0.00075 2.02364 A12 2.01158 0.00000 0.00042 -0.00067 -0.00026 2.01133 A13 2.17140 0.00006 -0.00018 0.00023 0.00006 2.17146 A14 2.04997 -0.00002 -0.00013 0.00007 -0.00006 2.04991 A15 2.06067 -0.00004 0.00031 -0.00028 0.00002 2.06069 A16 2.09656 0.00002 -0.00017 0.00023 0.00005 2.09660 A17 2.07517 -0.00000 0.00001 0.00005 0.00006 2.07523 A18 2.11129 -0.00002 0.00016 -0.00029 -0.00013 2.11116 A19 2.16139 -0.00003 0.00007 -0.00019 -0.00013 2.16126 A20 2.05936 -0.00002 0.00007 -0.00011 -0.00004 2.05932 A21 2.06224 0.00004 -0.00014 0.00028 0.00014 2.06238 A22 2.08967 0.00004 -0.00001 0.00026 0.00025 2.08993 A23 2.08321 0.00003 -0.00009 0.00021 0.00012 2.08333 A24 2.11004 -0.00006 0.00008 -0.00046 -0.00038 2.10966 A25 2.11205 -0.00006 0.00005 -0.00020 -0.00016 2.11189 A26 2.13343 -0.00002 0.00009 -0.00034 -0.00025 2.13318 A27 2.03678 0.00009 -0.00014 0.00062 0.00048 2.03727 A28 2.03671 0.00007 -0.00005 0.00037 0.00031 2.03702 A29 1.85134 0.00002 0.00026 0.00039 0.00066 1.85200 A30 1.95887 -0.00011 -0.00051 0.00007 -0.00044 1.95843 A31 1.87228 -0.00000 0.00009 0.00035 0.00043 1.87271 A32 1.93482 0.00003 -0.00003 0.00007 0.00004 1.93485 A33 1.78803 -0.00002 0.00037 -0.00147 -0.00110 1.78693 A34 2.05069 -0.00014 -0.00047 -0.00002 -0.00049 2.05020 A35 2.02149 -0.00026 -0.00013 -0.00040 -0.00053 2.02096 A36 2.21072 0.00040 0.00060 0.00037 0.00098 2.21170 D1 3.13683 -0.00001 0.00167 -0.00239 -0.00071 3.13612 D2 0.00008 0.00002 -0.00153 0.00206 0.00052 0.00060 D3 -1.04505 -0.00001 0.00169 -0.00241 -0.00071 -1.04576 D4 2.10139 0.00002 -0.00151 0.00204 0.00052 2.10191 D5 1.03612 -0.00002 0.00175 -0.00253 -0.00078 1.03534 D6 -2.10063 0.00001 -0.00146 0.00191 0.00045 -2.10018 D7 3.06971 0.00001 -0.00170 0.00125 -0.00045 3.06926 D8 0.00354 0.00004 -0.00104 0.00393 0.00289 0.00643 D9 -0.07639 -0.00002 0.00129 -0.00288 -0.00159 -0.07799 D10 3.14062 0.00001 0.00195 -0.00021 0.00174 -3.14082 D11 -0.00031 0.00001 -0.00024 0.00092 0.00068 0.00037 D12 3.08870 0.00001 -0.00026 0.00141 0.00115 3.08985 D13 3.06627 -0.00001 -0.00091 -0.00169 -0.00260 3.06367 D14 -0.12791 -0.00001 -0.00094 -0.00119 -0.00213 -0.13004 D15 -3.12866 0.00001 -0.00064 0.00064 0.00000 -3.12866 D16 -0.00708 -0.00001 -0.00075 -0.00009 -0.00084 -0.00792 D17 0.06582 0.00002 -0.00060 0.00013 -0.00047 0.06535 D18 -3.09579 -0.00001 -0.00071 -0.00060 -0.00131 -3.09710 D19 3.05356 -0.00003 0.00129 0.00043 0.00172 3.05527 D20 -1.14585 0.00003 0.00156 0.00139 0.00295 -1.14290 D21 0.79334 -0.00003 0.00190 -0.00009 0.00181 0.79515 D22 -0.13720 -0.00003 0.00125 0.00090 0.00216 -0.13504 D23 1.94658 0.00003 0.00152 0.00186 0.00339 1.94997 D24 -2.39741 -0.00003 0.00187 0.00038 0.00225 -2.39516 D25 0.00438 -0.00000 -0.00004 -0.00046 -0.00050 0.00388 D26 3.12448 -0.00006 -0.00030 -0.00175 -0.00205 3.12243 D27 -3.11678 0.00002 0.00008 0.00028 0.00036 -3.11642 D28 0.00332 -0.00003 -0.00018 -0.00101 -0.00119 0.00212 D29 0.00256 -0.00001 0.00000 -0.00043 -0.00043 0.00213 D30 3.11997 -0.00005 -0.00066 -0.00013 -0.00079 3.11918 D31 -3.11751 0.00004 0.00026 0.00087 0.00112 -3.11638 D32 -0.00009 0.00001 -0.00040 0.00116 0.00076 0.00067 D33 -0.08299 0.00001 0.00073 0.00159 0.00232 -0.08067 D34 3.10631 -0.00002 0.00083 -0.00043 0.00040 3.10671 D35 3.08315 0.00004 0.00140 0.00128 0.00268 3.08584 D36 -0.01073 0.00001 0.00150 -0.00074 0.00076 -0.00996 D37 0.14824 0.00001 -0.00135 -0.00180 -0.00315 0.14509 D38 -1.92426 -0.00006 -0.00172 -0.00280 -0.00452 -1.92878 D39 2.41984 -0.00005 -0.00218 -0.00129 -0.00347 2.41637 D40 -3.03853 0.00004 -0.00144 0.00008 -0.00135 -3.03988 D41 1.17216 -0.00003 -0.00181 -0.00091 -0.00272 1.16944 D42 -0.76692 -0.00002 -0.00227 0.00060 -0.00167 -0.76859 D43 2.20378 0.00010 0.00005 0.00295 0.00299 2.20677 D44 -0.96183 -0.00004 -0.00007 0.00138 0.00131 -0.96052 D45 -0.10814 0.00007 0.00062 0.00230 0.00292 -0.10522 D46 3.00943 -0.00007 0.00050 0.00074 0.00124 3.01067 D47 -2.10085 0.00007 0.00034 0.00264 0.00298 -2.09787 D48 1.01673 -0.00007 0.00022 0.00107 0.00129 1.01802 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.006837 0.001800 NO RMS Displacement 0.001632 0.001200 NO Predicted change in Energy=-1.551078D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181099 0.219797 -0.005578 2 6 0 -0.089922 -0.004418 1.450236 3 7 0 1.130353 0.035881 2.257797 4 6 0 1.255498 -0.046793 3.578761 5 6 0 0.175838 -0.195742 4.474005 6 6 0 0.404828 -0.256705 5.823315 7 6 0 1.709240 -0.172854 6.417313 8 6 0 2.787364 -0.023697 5.635622 9 6 0 2.667650 -0.045188 4.152205 10 1 0 3.141512 -0.972993 3.799227 11 7 0 3.564209 1.054406 3.507109 12 8 0 4.122672 1.820845 4.248375 13 8 0 3.646205 1.026136 2.286325 14 1 0 3.785044 0.075569 6.041808 15 1 0 1.805015 -0.208263 7.494399 16 1 0 -0.451948 -0.353284 6.481114 17 1 0 -0.826082 -0.240469 4.079013 18 1 0 1.997174 0.213039 1.748697 19 8 0 -1.151469 -0.204823 1.958943 20 1 0 -0.759007 0.172586 -0.548402 21 1 0 0.646960 1.196913 -0.162539 22 1 0 0.864950 -0.541828 -0.391079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497705 0.000000 3 N 2.461255 1.463848 0.000000 4 C 3.751386 2.518446 1.329452 0.000000 5 C 4.498819 3.041449 2.424114 1.410430 0.000000 6 C 5.852616 4.408202 3.650331 2.409508 1.369960 7 C 6.613843 5.285566 4.204789 2.877351 2.475538 8 C 6.218926 5.079035 3.762836 2.564726 2.863393 9 C 4.851837 3.860894 2.441032 1.524143 2.517012 10 H 4.966220 4.110726 2.727379 2.112700 3.139214 11 N 4.947826 4.324871 2.919217 2.558890 3.738826 12 O 6.016267 5.376534 4.012788 3.486709 4.437908 13 O 4.232017 3.964812 2.703873 2.921823 4.280465 14 H 7.041314 6.008684 4.622521 3.532729 3.944361 15 H 7.685701 6.337527 5.285525 3.957305 3.431786 16 H 6.542656 5.055938 4.526758 3.381267 2.108891 17 H 4.232038 2.740095 2.687161 2.149590 1.077897 18 H 2.525006 2.119513 1.020758 1.991665 3.303282 19 O 2.411511 1.194080 2.313863 2.905559 2.843829 20 H 1.086593 2.115079 3.385723 4.597807 5.121931 21 H 1.093810 2.141783 2.727579 3.989292 4.864050 22 H 1.093772 2.142670 2.724102 4.019605 4.925820 6 7 8 9 10 6 C 0.000000 7 C 1.435742 0.000000 8 C 2.401250 1.340015 0.000000 9 C 2.820942 2.462836 1.488394 0.000000 10 H 3.478426 3.089660 2.097362 1.099982 0.000000 11 N 4.131043 3.662836 2.509255 1.558549 2.091495 12 O 4.540817 3.808383 2.666428 2.368210 2.994986 13 O 4.966136 4.717465 3.613523 2.363645 2.557363 14 H 3.403529 2.124072 1.081761 2.198579 2.557886 15 H 2.180686 1.081916 2.110481 3.455574 4.003166 16 H 1.084478 2.169645 3.364019 3.905206 4.526535 17 H 2.134945 3.449648 3.940432 3.499950 4.044338 18 H 4.399857 4.693378 3.973491 2.508599 2.630752 19 O 4.166308 5.297332 5.391212 4.406988 4.733541 20 H 6.491347 7.398159 7.131439 5.821092 5.952166 21 H 6.164583 6.804348 6.299991 4.923720 5.160123 22 H 6.237925 6.870456 6.347067 4.913025 4.788247 11 12 13 14 15 11 N 0.000000 12 O 1.203655 0.000000 13 O 1.223861 2.169844 0.000000 14 H 2.726094 2.525150 3.876404 0.000000 15 H 4.537354 4.474985 5.660191 2.472064 0.000000 16 H 5.191899 5.535261 6.024444 4.281239 2.478237 17 H 4.612855 5.363568 4.981904 5.021446 4.311446 18 H 2.501101 3.653925 1.915587 4.652545 5.764331 19 O 5.120556 6.096014 4.963881 6.412297 6.275514 20 H 5.992910 7.039646 5.307553 8.005540 8.450201 21 H 4.690092 5.650312 3.875767 7.042648 7.870471 22 H 5.002982 6.141621 4.166819 7.091556 7.948318 16 17 18 19 20 16 H 0.000000 17 H 2.433679 0.000000 18 H 5.358609 3.688742 0.000000 19 O 4.578362 2.145191 3.183200 0.000000 20 H 7.055843 4.646298 3.588152 2.565784 0.000000 21 H 6.910053 4.714518 2.538485 3.114466 1.781819 22 H 6.999773 4.788751 2.535823 3.114823 1.781116 21 22 21 H 0.000000 22 H 1.767194 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 -3.608598 -0.873499 0.036251 2 6 0 -2.597712 0.229555 -0.030833 3 7 0 -1.235871 -0.245471 0.219344 4 6 0 -0.095335 0.435448 0.164843 5 6 0 0.000978 1.804502 -0.160316 6 6 0 1.226067 2.415989 -0.205400 7 6 0 2.466001 1.742158 0.058928 8 6 0 2.461284 0.438419 0.368580 9 6 0 1.182825 -0.303331 0.543693 10 1 0 1.089509 -0.546515 1.612391 11 7 0 1.265021 -1.713861 -0.114123 12 8 0 2.253858 -1.973393 -0.749441 13 8 0 0.315697 -2.456549 0.098095 14 1 0 3.373412 -0.116041 0.544092 15 1 0 3.395063 2.291282 -0.017536 16 1 0 1.261461 3.465351 -0.476838 17 1 0 -0.899880 2.350083 -0.389790 18 1 0 -1.137635 -1.245469 0.399068 19 8 0 -2.810067 1.383700 -0.251474 20 1 0 -4.594535 -0.457213 -0.151681 21 1 0 -3.386613 -1.642508 -0.709247 22 1 0 -3.593803 -1.349159 1.021069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1413075 0.6576128 0.4332160 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 788.6902733081 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 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384845/Gau-25789.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000010 0.000044 -0.000113 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) = -645.268235048 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 -0.000025088 0.000007238 -0.000017059 2 6 0.000193874 -0.000018898 0.000076928 3 7 -0.000120901 0.000034779 -0.000106107 4 6 -0.000062716 0.000050805 -0.000019914 5 6 0.000037606 -0.000027278 -0.000049772 6 6 0.000090944 0.000052336 0.000130805 7 6 -0.000128587 -0.000051911 -0.000017508 8 6 0.000045196 0.000099503 -0.000103566 9 6 -0.000062560 -0.000211674 0.000067187 10 1 0.000019177 0.000006415 -0.000018643 11 7 0.000060282 0.000268427 0.000240870 12 8 -0.000039124 -0.000115776 -0.000045882 13 8 0.000017163 -0.000059342 -0.000181339 14 1 0.000000194 0.000006759 0.000019037 15 1 0.000021325 -0.000013636 0.000001043 16 1 -0.000011276 0.000008317 -0.000019174 17 1 0.000004781 -0.000019400 0.000024829 18 1 0.000042877 -0.000024379 0.000012583 19 8 -0.000086796 0.000005240 -0.000006695 20 1 0.000000987 0.000004108 0.000001872 21 1 0.000000841 -0.000000638 -0.000001229 22 1 0.000001800 -0.000000996 0.000011735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268427 RMS 0.000078646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183012 RMS 0.000036980 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 15 14 16 17 18 19 20 DE= -1.54D-06 DEPred=-1.55D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-02 DXNew= 1.3568D+00 4.0663D-02 Trust test= 9.96D-01 RLast= 1.36D-02 DXMaxT set to 8.07D-01 ITU= 1 1 1 1 1 -1 1 1 0 1 0 1 1 1 -1 0 1 0 1 0 Eigenvalues --- 0.00158 0.00324 0.00551 0.01109 0.01479 Eigenvalues --- 0.01560 0.01881 0.01941 0.02074 0.02183 Eigenvalues --- 0.02659 0.02801 0.02924 0.03582 0.04457 Eigenvalues --- 0.05419 0.06830 0.07071 0.07256 0.07413 Eigenvalues --- 0.12625 0.15818 0.15883 0.15960 0.16004 Eigenvalues --- 0.16013 0.16048 0.16478 0.19999 0.20926 Eigenvalues --- 0.21426 0.21840 0.22178 0.23172 0.23849 Eigenvalues --- 0.24847 0.25189 0.27642 0.30541 0.31820 Eigenvalues --- 0.32078 0.32190 0.32218 0.32919 0.33178 Eigenvalues --- 0.33334 0.34174 0.36146 0.36550 0.38908 Eigenvalues --- 0.44135 0.47077 0.49663 0.51065 0.54487 Eigenvalues --- 0.55902 0.70462 0.91282 0.94200 1.02473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 RFO step: Lambda=-7.90403815D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95815 0.07977 0.00180 -0.02393 -0.01579 Iteration 1 RMS(Cart)= 0.00115167 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83025 0.00000 -0.00000 0.00002 0.00002 2.83028 R2 2.05336 -0.00000 0.00000 0.00000 0.00000 2.05337 R3 2.06700 0.00000 0.00000 -0.00001 -0.00000 2.06700 R4 2.06693 -0.00000 -0.00000 -0.00001 -0.00001 2.06692 R5 2.76627 -0.00011 0.00015 -0.00045 -0.00029 2.76598 R6 2.25648 0.00007 -0.00003 0.00008 0.00005 2.25653 R7 2.51230 0.00003 -0.00004 0.00012 0.00008 2.51238 R8 1.92895 0.00003 -0.00001 0.00020 0.00019 1.92914 R9 2.66533 0.00000 -0.00004 -0.00011 -0.00016 2.66517 R10 2.88021 0.00002 0.00002 0.00007 0.00009 2.88030 R11 2.58885 0.00007 -0.00001 0.00018 0.00017 2.58901 R12 2.03693 -0.00001 0.00001 -0.00001 -0.00000 2.03693 R13 2.71316 -0.00010 0.00005 -0.00036 -0.00031 2.71285 R14 2.04937 -0.00000 0.00000 -0.00001 -0.00001 2.04935 R15 2.53226 0.00004 -0.00002 0.00016 0.00014 2.53241 R16 2.04452 0.00000 -0.00000 0.00002 0.00002 2.04455 R17 2.81266 -0.00006 0.00003 -0.00021 -0.00018 2.81248 R18 2.04423 0.00001 -0.00001 -0.00000 -0.00001 2.04422 R19 2.07866 0.00001 -0.00006 0.00006 0.00001 2.07867 R20 2.94523 0.00008 0.00003 0.00043 0.00046 2.94569 R21 2.27458 -0.00012 0.00004 -0.00013 -0.00010 2.27448 R22 2.31276 0.00018 -0.00007 0.00025 0.00018 2.31295 A1 1.89919 0.00000 0.00000 0.00002 0.00003 1.89922 A2 1.92868 0.00000 0.00002 -0.00001 0.00002 1.92869 A3 1.92996 -0.00002 -0.00001 -0.00013 -0.00014 1.92982 A4 1.91305 -0.00000 -0.00001 0.00001 0.00000 1.91305 A5 1.91199 0.00001 -0.00001 0.00009 0.00008 1.91207 A6 1.88092 0.00000 0.00000 0.00001 0.00001 1.88093 A7 1.96197 -0.00001 -0.00003 0.00007 0.00004 1.96201 A8 2.21443 -0.00005 0.00008 -0.00016 -0.00009 2.21434 A9 2.10677 0.00005 -0.00003 0.00009 0.00005 2.10683 A10 2.24581 0.00005 -0.00001 -0.00003 -0.00004 2.24577 A11 2.02364 0.00001 0.00000 0.00050 0.00050 2.02414 A12 2.01133 -0.00005 -0.00001 -0.00044 -0.00046 2.01087 A13 2.17146 0.00009 -0.00001 0.00030 0.00029 2.17175 A14 2.04991 -0.00004 -0.00012 -0.00006 -0.00017 2.04974 A15 2.06069 -0.00005 0.00013 -0.00025 -0.00012 2.06058 A16 2.09660 0.00002 -0.00006 0.00018 0.00012 2.09673 A17 2.07523 0.00001 0.00003 0.00008 0.00010 2.07533 A18 2.11116 -0.00003 0.00003 -0.00026 -0.00023 2.11093 A19 2.16126 -0.00000 0.00002 -0.00009 -0.00007 2.16119 A20 2.05932 -0.00002 0.00002 -0.00017 -0.00014 2.05918 A21 2.06238 0.00002 -0.00004 0.00026 0.00022 2.06260 A22 2.08993 -0.00000 0.00002 0.00002 0.00004 2.08997 A23 2.08333 0.00002 -0.00005 0.00024 0.00020 2.08353 A24 2.10966 -0.00002 0.00003 -0.00027 -0.00024 2.10942 A25 2.11189 0.00001 0.00002 -0.00005 -0.00003 2.11186 A26 2.13318 -0.00002 -0.00002 -0.00025 -0.00026 2.13291 A27 2.03727 0.00001 0.00001 0.00029 0.00029 2.03756 A28 2.03702 0.00003 -0.00002 0.00010 0.00007 2.03710 A29 1.85200 0.00000 0.00006 0.00045 0.00052 1.85252 A30 1.95843 0.00002 -0.00033 0.00000 -0.00032 1.95810 A31 1.87271 0.00002 0.00007 0.00039 0.00046 1.87318 A32 1.93485 -0.00007 0.00015 -0.00063 -0.00047 1.93438 A33 1.78693 0.00000 0.00010 -0.00028 -0.00018 1.78675 A34 2.05020 -0.00002 0.00016 -0.00008 0.00007 2.05027 A35 2.02096 -0.00004 -0.00005 -0.00022 -0.00026 2.02069 A36 2.21170 0.00006 -0.00010 0.00025 0.00016 2.21186 D1 3.13612 0.00000 0.00018 0.00018 0.00036 3.13648 D2 0.00060 -0.00000 -0.00020 -0.00015 -0.00034 0.00026 D3 -1.04576 0.00001 0.00018 0.00021 0.00039 -1.04537 D4 2.10191 -0.00000 -0.00020 -0.00012 -0.00031 2.10160 D5 1.03534 0.00000 0.00019 0.00014 0.00033 1.03566 D6 -2.10018 -0.00001 -0.00018 -0.00019 -0.00038 -2.10056 D7 3.06926 0.00001 -0.00024 0.00040 0.00016 3.06942 D8 0.00643 -0.00001 0.00010 -0.00002 0.00008 0.00651 D9 -0.07799 0.00001 0.00011 0.00070 0.00081 -0.07718 D10 -3.14082 0.00000 0.00045 0.00029 0.00074 -3.14008 D11 0.00037 0.00001 0.00018 0.00106 0.00124 0.00161 D12 3.08985 0.00001 0.00038 0.00091 0.00128 3.09113 D13 3.06367 0.00003 -0.00015 0.00150 0.00135 3.06502 D14 -0.13004 0.00002 0.00004 0.00135 0.00139 -0.12865 D15 -3.12866 0.00001 -0.00043 0.00045 0.00001 -3.12864 D16 -0.00792 0.00001 -0.00028 0.00035 0.00007 -0.00785 D17 0.06535 0.00002 -0.00062 0.00059 -0.00003 0.06532 D18 -3.09710 0.00001 -0.00047 0.00050 0.00003 -3.09707 D19 3.05527 -0.00002 0.00074 -0.00050 0.00024 3.05551 D20 -1.14290 0.00002 0.00086 0.00040 0.00126 -1.14164 D21 0.79515 0.00003 0.00086 0.00032 0.00118 0.79633 D22 -0.13504 -0.00003 0.00091 -0.00062 0.00029 -0.13475 D23 1.94997 0.00002 0.00104 0.00028 0.00131 1.95129 D24 -2.39516 0.00003 0.00104 0.00019 0.00123 -2.39393 D25 0.00388 -0.00001 0.00005 -0.00057 -0.00052 0.00336 D26 3.12243 -0.00001 0.00013 -0.00042 -0.00029 3.12213 D27 -3.11642 -0.00001 -0.00011 -0.00047 -0.00058 -3.11701 D28 0.00212 -0.00000 -0.00003 -0.00033 -0.00036 0.00177 D29 0.00213 0.00001 0.00023 0.00056 0.00079 0.00292 D30 3.11918 0.00001 0.00018 0.00024 0.00043 3.11961 D31 -3.11638 0.00000 0.00015 0.00042 0.00057 -3.11581 D32 0.00067 0.00000 0.00010 0.00010 0.00020 0.00088 D33 -0.08067 -0.00002 0.00011 -0.00059 -0.00048 -0.08115 D34 3.10671 -0.00001 -0.00013 -0.00032 -0.00045 3.10626 D35 3.08584 -0.00002 0.00016 -0.00028 -0.00011 3.08572 D36 -0.00996 -0.00000 -0.00008 -0.00001 -0.00009 -0.01005 D37 0.14509 0.00003 -0.00068 0.00065 -0.00003 0.14506 D38 -1.92878 -0.00001 -0.00079 -0.00029 -0.00108 -1.92986 D39 2.41637 0.00001 -0.00103 0.00013 -0.00089 2.41548 D40 -3.03988 0.00002 -0.00045 0.00038 -0.00006 -3.03994 D41 1.16944 -0.00002 -0.00056 -0.00056 -0.00112 1.16832 D42 -0.76859 0.00000 -0.00080 -0.00013 -0.00093 -0.76952 D43 2.20677 0.00002 -0.00184 0.00061 -0.00123 2.20554 D44 -0.96052 -0.00003 -0.00138 -0.00108 -0.00246 -0.96298 D45 -0.10522 0.00003 -0.00165 0.00103 -0.00062 -0.10584 D46 3.01067 -0.00003 -0.00119 -0.00066 -0.00185 3.00882 D47 -2.09787 0.00003 -0.00185 0.00098 -0.00086 -2.09873 D48 1.01802 -0.00002 -0.00139 -0.00071 -0.00210 1.01592 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.005555 0.001800 NO RMS Displacement 0.001152 0.001200 YES Predicted change in Energy=-3.923882D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181247 0.219493 -0.005713 2 6 0 -0.089967 -0.003757 1.450227 3 7 0 1.130257 0.035256 2.257645 4 6 0 1.255304 -0.047205 3.578675 5 6 0 0.175898 -0.195986 4.474122 6 6 0 0.405019 -0.256699 5.823510 7 6 0 1.709431 -0.173340 6.417184 8 6 0 2.787497 -0.024017 5.635314 9 6 0 2.667549 -0.045441 4.152011 10 1 0 3.142338 -0.972511 3.798336 11 7 0 3.563264 1.055505 3.507461 12 8 0 4.120378 1.822544 4.249039 13 8 0 3.646875 1.026410 2.286708 14 1 0 3.785114 0.075288 6.041636 15 1 0 1.805625 -0.208877 7.494240 16 1 0 -0.451808 -0.352881 6.481291 17 1 0 -0.826140 -0.240875 4.079448 18 1 0 1.997632 0.211117 1.748840 19 8 0 -1.151892 -0.201884 1.959094 20 1 0 -0.758992 0.173667 -0.548426 21 1 0 0.648747 1.195756 -0.163091 22 1 0 0.863807 -0.543449 -0.390884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497717 0.000000 3 N 2.461168 1.463692 0.000000 4 C 3.751342 2.518320 1.329496 0.000000 5 C 4.499063 3.041641 2.424262 1.410347 0.000000 6 C 5.852920 4.408469 3.650562 2.409596 1.370047 7 C 6.613869 5.285571 4.204845 2.877373 2.475424 8 C 6.218763 5.078894 3.762793 2.564745 2.863283 9 C 4.851655 3.860735 2.440984 1.524189 2.516892 10 H 4.965855 4.110949 2.727232 2.113135 3.139976 11 N 4.947661 4.324390 2.919328 2.558851 3.738304 12 O 6.015765 5.375474 4.012589 3.486258 4.436671 13 O 4.232834 3.965468 2.704921 2.922574 4.280971 14 H 7.041241 6.008622 4.622602 3.532862 3.944252 15 H 7.685792 6.337621 5.285608 3.957352 3.431805 16 H 6.542903 5.056127 4.526893 3.381249 2.108875 17 H 4.232647 2.740616 2.687509 2.149579 1.077897 18 H 2.525426 2.119767 1.020857 1.991502 3.303273 19 O 2.411490 1.194104 2.313778 2.905436 2.844016 20 H 1.086594 2.115109 3.385624 4.597732 5.122173 21 H 1.093808 2.141804 2.727375 3.989196 4.864595 22 H 1.093767 2.142579 2.724078 4.019569 4.925672 6 7 8 9 10 6 C 0.000000 7 C 1.435579 0.000000 8 C 2.401199 1.340091 0.000000 9 C 2.820919 2.462795 1.488300 0.000000 10 H 3.479459 3.090350 2.097628 1.099986 0.000000 11 N 4.130433 3.662410 2.508972 1.558792 2.091563 12 O 4.539394 3.807502 2.666105 2.368437 2.995334 13 O 4.966383 4.717406 3.613183 2.363746 2.556415 14 H 3.403356 2.123985 1.081757 2.198683 2.558014 15 H 2.180670 1.081927 2.110415 3.455448 4.003704 16 H 1.084472 2.169631 3.364063 3.905183 4.527701 17 H 2.134890 3.449448 3.940319 3.499903 4.045137 18 H 4.399796 4.693006 3.972890 2.507956 2.629023 19 O 4.166616 5.297410 5.391198 4.406982 4.734669 20 H 6.491664 7.398192 7.131290 5.820936 5.952179 21 H 6.165097 6.804373 6.299492 4.923032 5.158710 22 H 6.237901 6.870361 6.347083 4.913186 4.788044 11 12 13 14 15 11 N 0.000000 12 O 1.203603 0.000000 13 O 1.223959 2.169971 0.000000 14 H 2.726185 2.525611 3.875980 0.000000 15 H 4.536779 4.473934 5.659905 2.471676 0.000000 16 H 5.191148 5.533562 6.024630 4.281137 2.478469 17 H 4.612444 5.362321 4.982749 5.021334 4.311382 18 H 2.501389 3.654277 1.916770 4.652057 5.763930 19 O 5.119684 6.094176 4.964292 6.412331 6.275731 20 H 5.992475 7.038658 5.308184 8.005466 8.450330 21 H 4.689034 5.649068 3.875431 7.042079 7.870583 22 H 5.004081 6.142643 4.168864 7.091839 7.948217 16 17 18 19 20 16 H 0.000000 17 H 2.433417 0.000000 18 H 5.358539 3.689135 0.000000 19 O 4.578556 2.145585 3.183438 0.000000 20 H 7.056099 4.646888 3.588566 2.565749 0.000000 21 H 6.910666 4.715754 2.538599 3.114381 1.781818 22 H 6.999568 4.788668 2.536405 3.114820 1.781165 21 22 21 H 0.000000 22 H 1.767194 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 -3.608844 -0.872732 0.037211 2 6 0 -2.597605 0.229947 -0.030995 3 7 0 -1.236128 -0.245017 0.220369 4 6 0 -0.095404 0.435642 0.165519 5 6 0 0.001572 1.804512 -0.159859 6 6 0 1.226976 2.415540 -0.205253 7 6 0 2.466443 1.741394 0.059579 8 6 0 2.461240 0.437570 0.369189 9 6 0 1.182561 -0.303619 0.544269 10 1 0 1.089257 -0.548030 1.612691 11 7 0 1.264438 -1.713738 -0.115045 12 8 0 2.252709 -1.972588 -0.751423 13 8 0 0.315816 -2.457082 0.098567 14 1 0 3.373310 -0.117000 0.544631 15 1 0 3.395849 2.289983 -0.016713 16 1 0 1.262617 3.464765 -0.477165 17 1 0 -0.898978 2.350628 -0.389266 18 1 0 -1.137692 -1.244838 0.401527 19 8 0 -2.809568 1.383734 -0.254001 20 1 0 -4.594553 -0.456512 -0.152068 21 1 0 -3.386562 -1.643042 -0.706851 22 1 0 -3.594711 -1.346711 1.022842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1413233 0.6575898 0.4332806 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 788.6891668781 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 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384845/Gau-25789.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 -0.000003 0.000101 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) = -645.268235343 A.U. after 9 cycles NFock= 9 Conv=0.80D-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 -0.000017203 -0.000019717 -0.000008016 2 6 0.000137141 0.000061507 0.000021230 3 7 0.000047734 0.000000849 -0.000038901 4 6 -0.000002768 0.000013652 0.000024870 5 6 -0.000034143 -0.000013088 -0.000010521 6 6 0.000028258 0.000018105 0.000016486 7 6 0.000013702 0.000006081 0.000019384 8 6 -0.000050190 0.000022466 -0.000014572 9 6 -0.000040086 -0.000091566 0.000017200 10 1 -0.000001995 0.000021833 0.000003961 11 7 0.000159620 0.000068382 0.000083764 12 8 -0.000072719 -0.000047767 -0.000044017 13 8 -0.000066874 -0.000006092 -0.000062965 14 1 0.000013354 -0.000002181 -0.000005138 15 1 -0.000000308 -0.000009491 -0.000002251 16 1 -0.000004257 -0.000002736 -0.000006304 17 1 0.000004723 0.000000838 0.000010832 18 1 -0.000067262 0.000004444 -0.000010690 19 8 -0.000053784 -0.000024111 0.000006503 20 1 0.000004082 -0.000000849 0.000002090 21 1 0.000001470 -0.000000397 0.000002521 22 1 0.000001505 -0.000000163 -0.000005466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159620 RMS 0.000040780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090689 RMS 0.000024941 Search for a local minimum. Step number 21 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 15 14 16 17 18 19 20 21 DE= -2.96D-07 DEPred=-3.92D-07 R= 7.53D-01 Trust test= 7.53D-01 RLast= 6.40D-03 DXMaxT set to 8.07D-01 ITU= 0 1 1 1 1 1 -1 1 1 0 1 0 1 1 1 -1 0 1 0 1 ITU= 0 Eigenvalues --- 0.00196 0.00283 0.00551 0.01096 0.01510 Eigenvalues --- 0.01555 0.01905 0.01920 0.02071 0.02290 Eigenvalues --- 0.02630 0.02817 0.02906 0.03667 0.04291 Eigenvalues --- 0.05317 0.07063 0.07251 0.07410 0.08134 Eigenvalues --- 0.13248 0.15750 0.15903 0.15975 0.16012 Eigenvalues --- 0.16035 0.16059 0.16513 0.19128 0.20860 Eigenvalues --- 0.21435 0.21997 0.22084 0.23171 0.23848 Eigenvalues --- 0.24800 0.25226 0.27330 0.30495 0.31883 Eigenvalues --- 0.32085 0.32196 0.32219 0.32925 0.33176 Eigenvalues --- 0.33329 0.34132 0.35293 0.36440 0.38774 Eigenvalues --- 0.44758 0.47314 0.49693 0.51360 0.54688 Eigenvalues --- 0.55593 0.69646 0.90406 0.93601 1.02657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 RFO step: Lambda=-2.70878772D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82707 0.35057 -0.14272 -0.07403 0.02865 RFO-DIIS coefs: 0.01046 Iteration 1 RMS(Cart)= 0.00055919 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83028 0.00000 -0.00001 0.00003 0.00002 2.83029 R2 2.05337 -0.00000 -0.00000 -0.00001 -0.00001 2.05335 R3 2.06700 0.00000 -0.00001 0.00001 -0.00000 2.06700 R4 2.06692 0.00000 -0.00001 0.00001 0.00000 2.06692 R5 2.76598 -0.00007 0.00000 -0.00015 -0.00015 2.76583 R6 2.25653 0.00005 -0.00002 0.00007 0.00005 2.25657 R7 2.51238 0.00003 0.00008 -0.00008 0.00000 2.51239 R8 1.92914 -0.00005 0.00003 -0.00012 -0.00008 1.92906 R9 2.66517 0.00002 -0.00002 0.00003 0.00001 2.66518 R10 2.88030 -0.00005 -0.00002 -0.00002 -0.00004 2.88026 R11 2.58901 0.00003 0.00003 0.00003 0.00005 2.58907 R12 2.03693 -0.00001 -0.00001 -0.00000 -0.00001 2.03692 R13 2.71285 0.00000 -0.00004 -0.00001 -0.00005 2.71280 R14 2.04935 -0.00000 -0.00001 0.00000 -0.00000 2.04935 R15 2.53241 -0.00001 0.00002 -0.00000 0.00001 2.53242 R16 2.04455 -0.00000 0.00000 -0.00001 -0.00000 2.04454 R17 2.81248 -0.00002 -0.00005 -0.00003 -0.00009 2.81239 R18 2.04422 0.00001 -0.00001 0.00002 0.00001 2.04424 R19 2.07867 -0.00002 0.00001 -0.00005 -0.00004 2.07863 R20 2.94569 0.00003 0.00024 0.00020 0.00044 2.94613 R21 2.27448 -0.00009 -0.00002 -0.00010 -0.00012 2.27436 R22 2.31295 0.00006 -0.00005 0.00009 0.00004 2.31298 A1 1.89922 0.00000 -0.00001 0.00001 0.00001 1.89923 A2 1.92869 -0.00001 -0.00002 0.00001 -0.00001 1.92868 A3 1.92982 0.00001 -0.00001 0.00001 0.00000 1.92982 A4 1.91305 0.00000 0.00001 -0.00000 0.00001 1.91306 A5 1.91207 -0.00000 0.00002 -0.00001 0.00001 1.91208 A6 1.88093 -0.00000 0.00001 -0.00002 -0.00001 1.88092 A7 1.96201 0.00001 -0.00001 0.00004 0.00004 1.96204 A8 2.21434 -0.00002 0.00005 -0.00011 -0.00006 2.21428 A9 2.10683 0.00001 -0.00005 0.00007 0.00002 2.10685 A10 2.24577 0.00003 -0.00002 0.00002 -0.00000 2.24577 A11 2.02414 -0.00005 0.00000 -0.00015 -0.00014 2.02400 A12 2.01087 0.00003 -0.00002 0.00014 0.00012 2.01099 A13 2.17175 0.00007 0.00001 0.00007 0.00008 2.17183 A14 2.04974 -0.00007 0.00004 -0.00010 -0.00006 2.04968 A15 2.06058 0.00000 -0.00005 0.00002 -0.00003 2.06055 A16 2.09673 -0.00002 0.00003 -0.00004 -0.00001 2.09672 A17 2.07533 0.00002 0.00000 0.00007 0.00007 2.07541 A18 2.11093 0.00000 -0.00003 -0.00003 -0.00006 2.11087 A19 2.16119 0.00001 -0.00003 0.00004 0.00001 2.16121 A20 2.05918 -0.00001 0.00001 -0.00009 -0.00008 2.05910 A21 2.06260 0.00000 0.00002 0.00005 0.00007 2.06267 A22 2.08997 -0.00002 0.00002 -0.00007 -0.00005 2.08992 A23 2.08353 0.00001 0.00002 0.00002 0.00005 2.08357 A24 2.10942 0.00001 -0.00004 0.00005 0.00001 2.10942 A25 2.11186 0.00001 -0.00004 0.00008 0.00004 2.11190 A26 2.13291 0.00001 -0.00000 -0.00001 -0.00001 2.13290 A27 2.03756 -0.00001 0.00005 -0.00008 -0.00003 2.03753 A28 2.03710 0.00002 0.00005 -0.00004 0.00001 2.03711 A29 1.85252 0.00001 0.00006 0.00005 0.00011 1.85263 A30 1.95810 -0.00006 0.00017 -0.00010 0.00007 1.95818 A31 1.87318 0.00000 0.00002 0.00006 0.00008 1.87325 A32 1.93438 0.00003 -0.00006 -0.00002 -0.00008 1.93430 A33 1.78675 0.00000 -0.00029 0.00009 -0.00020 1.78655 A34 2.05027 0.00001 -0.00014 0.00008 -0.00006 2.05021 A35 2.02069 -0.00006 0.00006 -0.00006 -0.00001 2.02069 A36 2.21186 0.00005 0.00008 -0.00001 0.00007 2.21193 D1 3.13648 -0.00001 -0.00016 -0.00005 -0.00021 3.13626 D2 0.00026 0.00001 0.00013 0.00011 0.00024 0.00050 D3 -1.04537 -0.00001 -0.00016 -0.00004 -0.00021 -1.04558 D4 2.10160 0.00001 0.00013 0.00012 0.00025 2.10185 D5 1.03566 -0.00001 -0.00017 -0.00006 -0.00023 1.03543 D6 -2.10056 0.00001 0.00012 0.00011 0.00023 -2.10033 D7 3.06942 0.00001 -0.00014 0.00028 0.00013 3.06955 D8 0.00651 0.00001 0.00045 0.00015 0.00061 0.00711 D9 -0.07718 -0.00000 -0.00042 0.00013 -0.00029 -0.07747 D10 -3.14008 -0.00000 0.00018 -0.00000 0.00018 -3.13991 D11 0.00161 -0.00000 -0.00007 -0.00003 -0.00010 0.00151 D12 3.09113 -0.00000 -0.00012 -0.00014 -0.00026 3.09087 D13 3.06502 -0.00001 -0.00066 0.00008 -0.00058 3.06444 D14 -0.12865 -0.00001 -0.00071 -0.00003 -0.00074 -0.12939 D15 -3.12864 0.00000 0.00004 0.00007 0.00011 -3.12853 D16 -0.00785 0.00000 -0.00004 -0.00002 -0.00006 -0.00791 D17 0.06532 0.00000 0.00009 0.00019 0.00028 0.06560 D18 -3.09707 0.00000 0.00001 0.00010 0.00010 -3.09697 D19 3.05551 -0.00001 -0.00009 -0.00003 -0.00012 3.05539 D20 -1.14164 0.00000 0.00001 0.00005 0.00006 -1.14158 D21 0.79633 -0.00002 -0.00021 0.00014 -0.00008 0.79625 D22 -0.13475 -0.00001 -0.00013 -0.00014 -0.00027 -0.13502 D23 1.95129 0.00000 -0.00003 -0.00005 -0.00008 1.95120 D24 -2.39393 -0.00002 -0.00026 0.00003 -0.00023 -2.39416 D25 0.00336 0.00000 0.00005 -0.00024 -0.00019 0.00317 D26 3.12213 0.00000 -0.00017 0.00001 -0.00016 3.12197 D27 -3.11701 0.00000 0.00013 -0.00015 -0.00001 -3.11702 D28 0.00177 0.00000 -0.00009 0.00010 0.00002 0.00178 D29 0.00292 0.00000 -0.00015 0.00023 0.00008 0.00300 D30 3.11961 0.00000 0.00005 0.00010 0.00015 3.11976 D31 -3.11581 -0.00000 0.00007 -0.00002 0.00005 -3.11576 D32 0.00088 -0.00000 0.00027 -0.00015 0.00012 0.00100 D33 -0.08115 -0.00001 0.00010 -0.00018 -0.00008 -0.08123 D34 3.10626 -0.00001 -0.00010 0.00007 -0.00003 3.10623 D35 3.08572 -0.00001 -0.00010 -0.00005 -0.00015 3.08557 D36 -0.01005 -0.00001 -0.00030 0.00021 -0.00010 -0.01015 D37 0.14506 0.00002 0.00004 0.00014 0.00018 0.14524 D38 -1.92986 -0.00000 -0.00009 0.00006 -0.00003 -1.92989 D39 2.41548 -0.00002 0.00027 -0.00006 0.00021 2.41569 D40 -3.03994 0.00001 0.00023 -0.00010 0.00013 -3.03982 D41 1.16832 -0.00001 0.00010 -0.00018 -0.00008 1.16824 D42 -0.76952 -0.00002 0.00046 -0.00030 0.00016 -0.76936 D43 2.20554 -0.00001 0.00188 -0.00026 0.00161 2.20716 D44 -0.96298 0.00004 0.00175 0.00017 0.00193 -0.96106 D45 -0.10584 -0.00002 0.00171 -0.00010 0.00161 -0.10423 D46 3.00882 0.00004 0.00159 0.00034 0.00193 3.01074 D47 -2.09873 -0.00003 0.00186 -0.00019 0.00167 -2.09707 D48 1.01592 0.00003 0.00174 0.00024 0.00198 1.01790 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.003072 0.001800 NO RMS Displacement 0.000559 0.001200 YES Predicted change in Energy=-1.314502D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181374 0.219404 -0.005735 2 6 0 -0.089871 -0.003781 1.450217 3 7 0 1.130227 0.035385 2.257677 4 6 0 1.255195 -0.047126 3.578714 5 6 0 0.175809 -0.196017 4.474176 6 6 0 0.404964 -0.256628 5.823592 7 6 0 1.709360 -0.173281 6.417234 8 6 0 2.787383 -0.023975 5.635290 9 6 0 2.667421 -0.045510 4.152036 10 1 0 3.142240 -0.972532 3.798348 11 7 0 3.563489 1.055428 3.507401 12 8 0 4.122003 1.821257 4.249075 13 8 0 3.645461 1.027567 2.286489 14 1 0 3.785025 0.075350 6.041562 15 1 0 1.805624 -0.208872 7.494281 16 1 0 -0.451900 -0.352749 6.481329 17 1 0 -0.826257 -0.240911 4.079595 18 1 0 1.997442 0.211841 1.748894 19 8 0 -1.151796 -0.202407 1.958946 20 1 0 -0.758806 0.173241 -0.548511 21 1 0 0.648593 1.195793 -0.163166 22 1 0 0.864203 -0.543362 -0.390781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497726 0.000000 3 N 2.461142 1.463614 0.000000 4 C 3.751320 2.518249 1.329497 0.000000 5 C 4.499134 3.041688 2.424320 1.410353 0.000000 6 C 5.853004 4.408537 3.650620 2.409618 1.370076 7 C 6.613885 5.285567 4.204860 2.877391 2.475433 8 C 6.218656 5.078762 3.762706 2.564691 2.863233 9 C 4.851564 3.860599 2.440923 1.524167 2.516855 10 H 4.965732 4.110808 2.727226 2.113186 3.139974 11 N 4.947703 4.324461 2.919428 2.559088 3.738602 12 O 6.016469 5.376267 4.013194 3.486951 4.437625 13 O 4.231704 3.964308 2.704008 2.922017 4.280376 14 H 7.041083 6.008454 4.622481 3.532798 3.944208 15 H 7.685822 6.337639 5.285626 3.957373 3.431836 16 H 6.542965 5.056177 4.526920 3.381235 2.108849 17 H 4.232864 2.740826 2.687668 2.149623 1.077890 18 H 2.525250 2.119570 1.020813 1.991541 3.303310 19 O 2.411480 1.194128 2.313745 2.905403 2.844109 20 H 1.086588 2.115118 3.385578 4.597689 5.122230 21 H 1.093807 2.141801 2.727453 3.989296 4.864731 22 H 1.093768 2.142587 2.723977 4.019455 4.925682 6 7 8 9 10 6 C 0.000000 7 C 1.435551 0.000000 8 C 2.401147 1.340098 0.000000 9 C 2.820883 2.462789 1.488252 0.000000 10 H 3.479484 3.090390 2.097627 1.099963 0.000000 11 N 4.130679 3.662601 2.509056 1.559024 2.091583 12 O 4.540164 3.807879 2.666024 2.368554 2.994720 13 O 4.965992 4.717370 3.613378 2.363963 2.557214 14 H 3.403312 2.123989 1.081763 2.198625 2.557975 15 H 2.180673 1.081926 2.110424 3.455428 4.003704 16 H 1.084469 2.169646 3.364050 3.905146 4.527733 17 H 2.134872 3.449418 3.940259 3.499888 4.045163 18 H 4.399842 4.693049 3.972868 2.508025 2.629365 19 O 4.166765 5.297490 5.391147 4.406890 4.734473 20 H 6.491752 7.398211 7.131180 5.820827 5.951986 21 H 6.165238 6.804503 6.299551 4.923157 5.158828 22 H 6.237912 6.870249 6.346803 4.912905 4.787739 11 12 13 14 15 11 N 0.000000 12 O 1.203542 0.000000 13 O 1.223978 2.169972 0.000000 14 H 2.726096 2.524828 3.876437 0.000000 15 H 4.536932 4.474193 5.659936 2.471680 0.000000 16 H 5.191392 5.534424 6.024145 4.281144 2.478546 17 H 4.612784 5.363445 4.982021 5.021281 4.311370 18 H 2.501297 3.654433 1.915824 4.651997 5.763963 19 O 5.119939 6.095315 4.963244 6.412262 6.275852 20 H 5.992571 7.039537 5.307039 8.005313 8.450374 21 H 4.689284 5.650102 3.874317 7.042105 7.870725 22 H 5.003808 6.142715 4.167852 7.091477 7.948105 16 17 18 19 20 16 H 0.000000 17 H 2.433305 0.000000 18 H 5.358543 3.689232 0.000000 19 O 4.578690 2.145836 3.183304 0.000000 20 H 7.056168 4.647089 3.588379 2.565714 0.000000 21 H 6.910744 4.715965 2.538411 3.114438 1.781818 22 H 6.999597 4.788883 2.536291 3.114758 1.781167 21 22 21 H 0.000000 22 H 1.767188 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 -3.608764 -0.872905 0.037361 2 6 0 -2.597559 0.229808 -0.030972 3 7 0 -1.236092 -0.245039 0.220208 4 6 0 -0.095433 0.435731 0.165339 5 6 0 0.001516 1.804620 -0.159991 6 6 0 1.226952 2.415638 -0.205508 7 6 0 2.466405 1.741537 0.059350 8 6 0 2.461156 0.437722 0.369027 9 6 0 1.182523 -0.303421 0.544243 10 1 0 1.089247 -0.547835 1.612643 11 7 0 1.264567 -1.713875 -0.114880 12 8 0 2.253621 -1.973315 -0.749684 13 8 0 0.315002 -2.456512 0.097109 14 1 0 3.373219 -0.116868 0.544479 15 1 0 3.395823 2.290111 -0.016900 16 1 0 1.262508 3.464835 -0.477530 17 1 0 -0.898994 2.350777 -0.389427 18 1 0 -1.137649 -1.244918 0.400796 19 8 0 -2.809713 1.383670 -0.253539 20 1 0 -4.594532 -0.456689 -0.151582 21 1 0 -3.386661 -1.643102 -0.706871 22 1 0 -3.594336 -1.347034 1.022917 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1413872 0.6575906 0.4332508 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 788.6905735839 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 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384845/Gau-25789.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000025 0.000013 -0.000007 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) = -645.268235476 A.U. after 9 cycles NFock= 9 Conv=0.63D-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 -0.000011841 -0.000000721 -0.000000767 2 6 0.000096874 0.000001752 0.000021719 3 7 -0.000024973 0.000013259 -0.000030111 4 6 0.000016899 -0.000008076 0.000009880 5 6 -0.000022319 -0.000002336 0.000007751 6 6 0.000005352 0.000007856 -0.000012150 7 6 0.000020820 0.000005652 0.000013008 8 6 -0.000023756 0.000008518 0.000005877 9 6 -0.000015004 -0.000030140 -0.000004722 10 1 -0.000004609 0.000003385 0.000001911 11 7 0.000051192 0.000042986 0.000049862 12 8 -0.000028383 -0.000027059 -0.000032307 13 8 -0.000004236 -0.000000602 -0.000021515 14 1 0.000007046 -0.000004595 -0.000004105 15 1 -0.000001674 -0.000002569 -0.000002087 16 1 -0.000001593 -0.000003033 0.000000219 17 1 0.000002077 0.000001159 0.000000114 18 1 -0.000024864 -0.000002917 -0.000003849 19 8 -0.000039989 -0.000002559 0.000005338 20 1 0.000001221 -0.000000074 0.000000949 21 1 0.000001690 0.000000942 -0.000002312 22 1 0.000000067 -0.000000827 -0.000002703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096874 RMS 0.000020555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053283 RMS 0.000010039 Search for a local minimum. Step number 22 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 15 14 16 17 18 19 20 21 22 DE= -1.33D-07 DEPred=-1.31D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.70D-03 DXMaxT set to 8.07D-01 ITU= 0 0 1 1 1 1 1 -1 1 1 0 1 0 1 1 1 -1 0 1 0 ITU= 1 0 Eigenvalues --- 0.00207 0.00328 0.00551 0.01134 0.01529 Eigenvalues --- 0.01566 0.01888 0.01901 0.02082 0.02357 Eigenvalues --- 0.02656 0.02824 0.02922 0.03727 0.04195 Eigenvalues --- 0.05412 0.07068 0.07256 0.07413 0.08077 Eigenvalues --- 0.13531 0.15329 0.15894 0.15978 0.16001 Eigenvalues --- 0.16014 0.16054 0.16526 0.18658 0.20861 Eigenvalues --- 0.21448 0.21859 0.22127 0.23096 0.23855 Eigenvalues --- 0.24205 0.25289 0.27512 0.30404 0.31883 Eigenvalues --- 0.32074 0.32181 0.32220 0.32915 0.33163 Eigenvalues --- 0.33332 0.34081 0.34543 0.36662 0.38673 Eigenvalues --- 0.44776 0.45790 0.49560 0.51192 0.54766 Eigenvalues --- 0.56248 0.70583 0.89422 0.93060 1.01856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 RFO step: Lambda=-3.66816767D-08. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.08989 -0.01368 -0.09216 0.01060 0.01248 RFO-DIIS coefs: -0.00713 0.00000 Iteration 1 RMS(Cart)= 0.00013568 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83029 0.00000 0.00000 0.00002 0.00002 2.83031 R2 2.05335 -0.00000 -0.00000 -0.00001 -0.00001 2.05335 R3 2.06700 0.00000 0.00000 0.00001 0.00001 2.06700 R4 2.06692 0.00000 0.00000 0.00001 0.00001 2.06693 R5 2.76583 -0.00005 -0.00003 -0.00014 -0.00017 2.76565 R6 2.25657 0.00004 0.00001 0.00004 0.00005 2.25662 R7 2.51239 0.00001 -0.00001 0.00005 0.00004 2.51243 R8 1.92906 -0.00002 0.00000 -0.00004 -0.00004 1.92902 R9 2.66518 0.00001 -0.00001 0.00002 0.00001 2.66519 R10 2.88026 -0.00001 0.00000 -0.00002 -0.00002 2.88024 R11 2.58907 0.00000 0.00001 0.00001 0.00002 2.58908 R12 2.03692 -0.00000 0.00000 -0.00000 -0.00000 2.03691 R13 2.71280 0.00001 -0.00002 0.00001 -0.00000 2.71279 R14 2.04935 0.00000 -0.00000 0.00001 0.00001 2.04936 R15 2.53242 -0.00001 0.00000 -0.00002 -0.00001 2.53241 R16 2.04454 -0.00000 0.00000 -0.00001 -0.00000 2.04454 R17 2.81239 0.00000 -0.00001 0.00001 -0.00000 2.81238 R18 2.04424 0.00000 0.00000 0.00002 0.00002 2.04425 R19 2.07863 -0.00001 -0.00000 -0.00002 -0.00003 2.07860 R20 2.94613 0.00002 0.00003 0.00008 0.00011 2.94624 R21 2.27436 -0.00005 -0.00001 -0.00006 -0.00007 2.27429 R22 2.31298 0.00002 0.00002 0.00003 0.00005 2.31304 A1 1.89923 -0.00000 0.00000 -0.00001 -0.00001 1.89922 A2 1.92868 0.00000 -0.00000 0.00002 0.00002 1.92870 A3 1.92982 0.00000 -0.00000 0.00002 0.00002 1.92984 A4 1.91306 -0.00000 0.00000 -0.00000 -0.00000 1.91306 A5 1.91208 -0.00000 0.00000 -0.00001 -0.00001 1.91207 A6 1.88092 -0.00000 -0.00000 -0.00001 -0.00001 1.88091 A7 1.96204 0.00001 0.00001 0.00005 0.00006 1.96210 A8 2.21428 -0.00002 -0.00001 -0.00008 -0.00009 2.21418 A9 2.10685 0.00001 0.00001 0.00003 0.00003 2.10688 A10 2.24577 0.00001 -0.00001 0.00003 0.00002 2.24579 A11 2.02400 -0.00002 0.00003 -0.00013 -0.00010 2.02390 A12 2.01099 0.00001 -0.00002 0.00011 0.00009 2.01108 A13 2.17183 0.00000 0.00002 0.00000 0.00003 2.17185 A14 2.04968 -0.00000 -0.00002 0.00000 -0.00001 2.04966 A15 2.06055 -0.00000 -0.00000 -0.00000 -0.00001 2.06054 A16 2.09672 -0.00001 0.00000 -0.00003 -0.00003 2.09669 A17 2.07541 0.00000 0.00001 0.00001 0.00002 2.07543 A18 2.11087 0.00000 -0.00001 0.00002 0.00000 2.11087 A19 2.16121 0.00001 0.00000 0.00004 0.00004 2.16125 A20 2.05910 -0.00000 -0.00002 -0.00003 -0.00005 2.05905 A21 2.06267 -0.00000 0.00002 -0.00001 0.00001 2.06267 A22 2.08992 -0.00001 -0.00000 -0.00004 -0.00004 2.08987 A23 2.08357 0.00000 0.00001 0.00001 0.00002 2.08360 A24 2.10942 0.00001 -0.00001 0.00003 0.00002 2.10945 A25 2.11190 0.00001 0.00001 0.00002 0.00003 2.11193 A26 2.13290 0.00000 -0.00002 0.00003 0.00001 2.13291 A27 2.03753 -0.00001 0.00001 -0.00005 -0.00004 2.03749 A28 2.03711 0.00000 0.00000 0.00001 0.00001 2.03711 A29 1.85263 -0.00000 0.00002 0.00003 0.00005 1.85269 A30 1.95818 0.00000 -0.00004 -0.00002 -0.00006 1.95812 A31 1.87325 0.00000 0.00003 0.00002 0.00005 1.87330 A32 1.93430 -0.00001 -0.00001 -0.00006 -0.00008 1.93422 A33 1.78655 0.00000 0.00000 0.00004 0.00004 1.78659 A34 2.05021 0.00000 0.00003 -0.00001 0.00002 2.05023 A35 2.02069 -0.00001 -0.00003 -0.00003 -0.00006 2.02063 A36 2.21193 0.00000 0.00000 0.00004 0.00005 2.21198 D1 3.13626 0.00000 -0.00003 0.00009 0.00006 3.13632 D2 0.00050 -0.00000 0.00003 0.00002 0.00005 0.00055 D3 -1.04558 0.00000 -0.00003 0.00009 0.00006 -1.04552 D4 2.10185 -0.00000 0.00003 0.00002 0.00005 2.10190 D5 1.03543 0.00000 -0.00003 0.00010 0.00006 1.03550 D6 -2.10033 0.00000 0.00003 0.00003 0.00006 -2.10027 D7 3.06955 0.00000 0.00009 0.00013 0.00022 3.06976 D8 0.00711 -0.00000 0.00005 -0.00001 0.00004 0.00715 D9 -0.07747 0.00000 0.00003 0.00019 0.00022 -0.07725 D10 -3.13991 0.00000 -0.00001 0.00005 0.00004 -3.13986 D11 0.00151 -0.00000 0.00007 -0.00021 -0.00014 0.00137 D12 3.09087 -0.00000 0.00008 -0.00013 -0.00005 3.09082 D13 3.06444 -0.00000 0.00011 -0.00008 0.00003 3.06447 D14 -0.12939 0.00000 0.00012 -0.00000 0.00012 -0.12927 D15 -3.12853 0.00000 0.00002 0.00013 0.00016 -3.12837 D16 -0.00791 0.00000 0.00001 0.00010 0.00011 -0.00780 D17 0.06560 0.00000 0.00001 0.00006 0.00007 0.06567 D18 -3.09697 0.00000 0.00000 0.00002 0.00002 -3.09694 D19 3.05539 -0.00000 0.00002 -0.00013 -0.00011 3.05528 D20 -1.14158 -0.00000 0.00007 -0.00007 -0.00000 -1.14158 D21 0.79625 0.00000 0.00007 -0.00002 0.00005 0.79630 D22 -0.13502 -0.00000 0.00003 -0.00005 -0.00003 -0.13505 D23 1.95120 -0.00000 0.00008 0.00000 0.00008 1.95128 D24 -2.39416 0.00000 0.00008 0.00005 0.00013 -2.39403 D25 0.00317 -0.00000 -0.00006 0.00002 -0.00004 0.00313 D26 3.12197 0.00000 -0.00003 0.00006 0.00003 3.12201 D27 -3.11702 0.00000 -0.00005 0.00005 0.00000 -3.11702 D28 0.00178 0.00000 -0.00002 0.00010 0.00008 0.00186 D29 0.00300 -0.00000 0.00006 -0.00009 -0.00004 0.00296 D30 3.11976 0.00000 0.00001 0.00013 0.00015 3.11991 D31 -3.11576 -0.00000 0.00003 -0.00014 -0.00011 -3.11587 D32 0.00100 0.00000 -0.00002 0.00009 0.00007 0.00107 D33 -0.08123 -0.00000 -0.00001 0.00009 0.00008 -0.08115 D34 3.10623 0.00000 -0.00001 0.00019 0.00018 3.10641 D35 3.08557 -0.00000 0.00003 -0.00014 -0.00011 3.08546 D36 -0.01015 0.00000 0.00004 -0.00005 -0.00001 -0.01016 D37 0.14524 0.00000 -0.00003 -0.00002 -0.00004 0.14519 D38 -1.92989 0.00000 -0.00008 -0.00008 -0.00015 -1.93004 D39 2.41569 0.00000 -0.00009 -0.00010 -0.00019 2.41550 D40 -3.03982 -0.00000 -0.00003 -0.00011 -0.00014 -3.03995 D41 1.16824 -0.00000 -0.00008 -0.00016 -0.00025 1.16799 D42 -0.76936 -0.00000 -0.00010 -0.00019 -0.00029 -0.76965 D43 2.20716 -0.00001 -0.00023 -0.00013 -0.00036 2.20679 D44 -0.96106 0.00000 -0.00027 0.00002 -0.00025 -0.96131 D45 -0.10423 -0.00001 -0.00019 -0.00006 -0.00026 -0.10448 D46 3.01074 0.00000 -0.00022 0.00008 -0.00014 3.01060 D47 -2.09707 -0.00001 -0.00022 -0.00008 -0.00030 -2.09737 D48 1.01790 0.00000 -0.00025 0.00006 -0.00019 1.01771 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000754 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-1.829663D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4977 -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) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4636 -DE/DX = -0.0001 ! ! R6 R(2,19) 1.1941 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3295 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0208 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4104 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5242 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3701 -DE/DX = 0.0 ! ! R12 R(5,17) 1.0779 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4356 -DE/DX = 0.0 ! ! R14 R(6,16) 1.0845 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3401 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0819 -DE/DX = 0.0 ! ! R17 R(8,9) 1.4883 -DE/DX = 0.0 ! ! R18 R(8,14) 1.0818 -DE/DX = 0.0 ! ! R19 R(9,10) 1.1 -DE/DX = 0.0 ! ! R20 R(9,11) 1.559 -DE/DX = 0.0 ! ! R21 R(11,12) 1.2035 -DE/DX = 0.0 ! ! R22 R(11,13) 1.224 -DE/DX = 0.0 ! ! A1 A(2,1,20) 108.8177 -DE/DX = 0.0 ! ! A2 A(2,1,21) 110.5053 -DE/DX = 0.0 ! ! A3 A(2,1,22) 110.5705 -DE/DX = 0.0 ! ! A4 A(20,1,21) 109.6104 -DE/DX = 0.0 ! ! A5 A(20,1,22) 109.554 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.7689 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.4168 -DE/DX = 0.0 ! ! A8 A(1,2,19) 126.8687 -DE/DX = 0.0 ! ! A9 A(3,2,19) 120.7136 -DE/DX = 0.0 ! ! A10 A(2,3,4) 128.673 -DE/DX = 0.0 ! ! A11 A(2,3,18) 115.9666 -DE/DX = 0.0 ! ! A12 A(4,3,18) 115.2211 -DE/DX = 0.0 ! ! A13 A(3,4,5) 124.4366 -DE/DX = 0.0 ! ! A14 A(3,4,9) 117.4379 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.0606 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.133 -DE/DX = 0.0 ! ! A17 A(4,5,17) 118.9121 -DE/DX = 0.0 ! ! A18 A(6,5,17) 120.9438 -DE/DX = 0.0 ! ! A19 A(5,6,7) 123.828 -DE/DX = 0.0 ! ! A20 A(5,6,16) 117.9776 -DE/DX = 0.0 ! ! A21 A(7,6,16) 118.182 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.7434 -DE/DX = 0.0 ! ! A23 A(6,7,15) 119.38 -DE/DX = 0.0 ! ! A24 A(8,7,15) 120.861 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.003 -DE/DX = 0.0 ! ! A26 A(7,8,14) 122.2062 -DE/DX = 0.0 ! ! A27 A(9,8,14) 116.7418 -DE/DX = 0.0 ! ! A28 A(4,9,8) 116.7175 -DE/DX = 0.0 ! ! A29 A(4,9,10) 106.1481 -DE/DX = 0.0 ! ! A30 A(4,9,11) 112.1952 -DE/DX = 0.0 ! ! A31 A(8,9,10) 107.3294 -DE/DX = 0.0 ! ! A32 A(8,9,11) 110.8272 -DE/DX = 0.0 ! ! A33 A(10,9,11) 102.3617 -DE/DX = 0.0 ! ! A34 A(9,11,12) 117.4686 -DE/DX = 0.0 ! ! A35 A(9,11,13) 115.777 -DE/DX = 0.0 ! ! A36 A(12,11,13) 126.7342 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 179.6947 -DE/DX = 0.0 ! ! D2 D(20,1,2,19) 0.0288 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -59.9072 -DE/DX = 0.0 ! ! D4 D(21,1,2,19) 120.4269 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 59.326 -DE/DX = 0.0 ! ! D6 D(22,1,2,19) -120.3399 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 175.8722 -DE/DX = 0.0 ! ! D8 D(1,2,3,18) 0.4076 -DE/DX = 0.0 ! ! D9 D(19,2,3,4) -4.4387 -DE/DX = 0.0 ! ! D10 D(19,2,3,18) -179.9034 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0865 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 177.0938 -DE/DX = 0.0 ! ! D13 D(18,3,4,5) 175.5794 -DE/DX = 0.0 ! ! D14 D(18,3,4,9) -7.4133 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -179.2515 -DE/DX = 0.0 ! ! D16 D(3,4,5,17) -0.453 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 3.7584 -DE/DX = 0.0 ! ! D18 D(9,4,5,17) -177.4431 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) 175.0609 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) -65.4076 -DE/DX = 0.0 ! ! D21 D(3,4,9,11) 45.6217 -DE/DX = 0.0 ! ! D22 D(5,4,9,8) -7.7359 -DE/DX = 0.0 ! ! D23 D(5,4,9,10) 111.7956 -DE/DX = 0.0 ! ! D24 D(5,4,9,11) -137.1752 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) 0.1816 -DE/DX = 0.0 ! ! D26 D(4,5,6,16) 178.876 -DE/DX = 0.0 ! ! D27 D(17,5,6,7) -178.5921 -DE/DX = 0.0 ! ! D28 D(17,5,6,16) 0.1022 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.1718 -DE/DX = 0.0 ! ! D30 D(5,6,7,15) 178.749 -DE/DX = 0.0 ! ! D31 D(16,6,7,8) -178.52 -DE/DX = 0.0 ! ! D32 D(16,6,7,15) 0.0572 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -4.6542 -DE/DX = 0.0 ! ! D34 D(6,7,8,14) 177.9741 -DE/DX = 0.0 ! ! D35 D(15,7,8,9) 176.7901 -DE/DX = 0.0 ! ! D36 D(15,7,8,14) -0.5816 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 8.3216 -DE/DX = 0.0 ! ! D38 D(7,8,9,10) -110.5746 -DE/DX = 0.0 ! ! D39 D(7,8,9,11) 138.4088 -DE/DX = 0.0 ! ! D40 D(14,8,9,4) -174.1686 -DE/DX = 0.0 ! ! D41 D(14,8,9,10) 66.9353 -DE/DX = 0.0 ! ! D42 D(14,8,9,11) -44.0813 -DE/DX = 0.0 ! ! D43 D(4,9,11,12) 126.4607 -DE/DX = 0.0 ! ! D44 D(4,9,11,13) -55.0645 -DE/DX = 0.0 ! ! D45 D(8,9,11,12) -5.9719 -DE/DX = 0.0 ! ! D46 D(8,9,11,13) 172.5028 -DE/DX = 0.0 ! ! D47 D(10,9,11,12) -120.1532 -DE/DX = 0.0 ! ! D48 D(10,9,11,13) 58.3216 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181374 0.219404 -0.005735 2 6 0 -0.089871 -0.003781 1.450217 3 7 0 1.130227 0.035385 2.257677 4 6 0 1.255195 -0.047126 3.578714 5 6 0 0.175809 -0.196017 4.474176 6 6 0 0.404964 -0.256628 5.823592 7 6 0 1.709360 -0.173281 6.417234 8 6 0 2.787383 -0.023975 5.635290 9 6 0 2.667421 -0.045510 4.152036 10 1 0 3.142240 -0.972532 3.798348 11 7 0 3.563489 1.055428 3.507401 12 8 0 4.122003 1.821257 4.249075 13 8 0 3.645461 1.027567 2.286489 14 1 0 3.785025 0.075350 6.041562 15 1 0 1.805624 -0.208872 7.494281 16 1 0 -0.451900 -0.352749 6.481329 17 1 0 -0.826257 -0.240911 4.079595 18 1 0 1.997442 0.211841 1.748894 19 8 0 -1.151796 -0.202407 1.958946 20 1 0 -0.758806 0.173241 -0.548511 21 1 0 0.648593 1.195793 -0.163166 22 1 0 0.864203 -0.543362 -0.390781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497726 0.000000 3 N 2.461142 1.463614 0.000000 4 C 3.751320 2.518249 1.329497 0.000000 5 C 4.499134 3.041688 2.424320 1.410353 0.000000 6 C 5.853004 4.408537 3.650620 2.409618 1.370076 7 C 6.613885 5.285567 4.204860 2.877391 2.475433 8 C 6.218656 5.078762 3.762706 2.564691 2.863233 9 C 4.851564 3.860599 2.440923 1.524167 2.516855 10 H 4.965732 4.110808 2.727226 2.113186 3.139974 11 N 4.947703 4.324461 2.919428 2.559088 3.738602 12 O 6.016469 5.376267 4.013194 3.486951 4.437625 13 O 4.231704 3.964308 2.704008 2.922017 4.280376 14 H 7.041083 6.008454 4.622481 3.532798 3.944208 15 H 7.685822 6.337639 5.285626 3.957373 3.431836 16 H 6.542965 5.056177 4.526920 3.381235 2.108849 17 H 4.232864 2.740826 2.687668 2.149623 1.077890 18 H 2.525250 2.119570 1.020813 1.991541 3.303310 19 O 2.411480 1.194128 2.313745 2.905403 2.844109 20 H 1.086588 2.115118 3.385578 4.597689 5.122230 21 H 1.093807 2.141801 2.727453 3.989296 4.864731 22 H 1.093768 2.142587 2.723977 4.019455 4.925682 6 7 8 9 10 6 C 0.000000 7 C 1.435551 0.000000 8 C 2.401147 1.340098 0.000000 9 C 2.820883 2.462789 1.488252 0.000000 10 H 3.479484 3.090390 2.097627 1.099963 0.000000 11 N 4.130679 3.662601 2.509056 1.559024 2.091583 12 O 4.540164 3.807879 2.666024 2.368554 2.994720 13 O 4.965992 4.717370 3.613378 2.363963 2.557214 14 H 3.403312 2.123989 1.081763 2.198625 2.557975 15 H 2.180673 1.081926 2.110424 3.455428 4.003704 16 H 1.084469 2.169646 3.364050 3.905146 4.527733 17 H 2.134872 3.449418 3.940259 3.499888 4.045163 18 H 4.399842 4.693049 3.972868 2.508025 2.629365 19 O 4.166765 5.297490 5.391147 4.406890 4.734473 20 H 6.491752 7.398211 7.131180 5.820827 5.951986 21 H 6.165238 6.804503 6.299551 4.923157 5.158828 22 H 6.237912 6.870249 6.346803 4.912905 4.787739 11 12 13 14 15 11 N 0.000000 12 O 1.203542 0.000000 13 O 1.223978 2.169972 0.000000 14 H 2.726096 2.524828 3.876437 0.000000 15 H 4.536932 4.474193 5.659936 2.471680 0.000000 16 H 5.191392 5.534424 6.024145 4.281144 2.478546 17 H 4.612784 5.363445 4.982021 5.021281 4.311370 18 H 2.501297 3.654433 1.915824 4.651997 5.763963 19 O 5.119939 6.095315 4.963244 6.412262 6.275852 20 H 5.992571 7.039537 5.307039 8.005313 8.450374 21 H 4.689284 5.650102 3.874317 7.042105 7.870725 22 H 5.003808 6.142715 4.167852 7.091477 7.948105 16 17 18 19 20 16 H 0.000000 17 H 2.433305 0.000000 18 H 5.358543 3.689232 0.000000 19 O 4.578690 2.145836 3.183304 0.000000 20 H 7.056168 4.647089 3.588379 2.565714 0.000000 21 H 6.910744 4.715965 2.538411 3.114438 1.781818 22 H 6.999597 4.788883 2.536291 3.114758 1.781167 21 22 21 H 0.000000 22 H 1.767188 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 -3.608764 -0.872905 0.037361 2 6 0 -2.597559 0.229808 -0.030972 3 7 0 -1.236092 -0.245039 0.220208 4 6 0 -0.095433 0.435731 0.165339 5 6 0 0.001516 1.804620 -0.159991 6 6 0 1.226952 2.415638 -0.205508 7 6 0 2.466405 1.741537 0.059350 8 6 0 2.461156 0.437722 0.369027 9 6 0 1.182523 -0.303421 0.544243 10 1 0 1.089247 -0.547835 1.612643 11 7 0 1.264567 -1.713875 -0.114880 12 8 0 2.253621 -1.973315 -0.749684 13 8 0 0.315002 -2.456512 0.097109 14 1 0 3.373219 -0.116868 0.544479 15 1 0 3.395823 2.290111 -0.016900 16 1 0 1.262508 3.464835 -0.477530 17 1 0 -0.898994 2.350777 -0.389427 18 1 0 -1.137649 -1.244918 0.400796 19 8 0 -2.809713 1.383670 -0.253539 20 1 0 -4.594532 -0.456689 -0.151582 21 1 0 -3.386661 -1.643102 -0.706871 22 1 0 -3.594336 -1.347034 1.022917 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1413872 0.6575906 0.4332508 ********************************************************************** 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 -- -19.34917 -19.34483 -19.29243 -14.73801 -14.56505 Alpha occ. eigenvalues -- -10.47143 -10.47053 -10.44812 -10.40130 -10.38859 Alpha occ. eigenvalues -- -10.37166 -10.37017 -10.33093 -1.42445 -1.25639 Alpha occ. eigenvalues -- -1.24772 -1.16398 -1.06418 -0.99522 -0.96340 Alpha occ. eigenvalues -- -0.91722 -0.87247 -0.83062 -0.81235 -0.76805 Alpha occ. eigenvalues -- -0.75401 -0.73712 -0.72017 -0.70377 -0.68522 Alpha occ. eigenvalues -- -0.67046 -0.65380 -0.63991 -0.63549 -0.62065 Alpha occ. eigenvalues -- -0.60349 -0.58189 -0.56777 -0.56203 -0.55350 Alpha occ. eigenvalues -- -0.53557 -0.52123 -0.50158 -0.49166 -0.48606 Alpha occ. eigenvalues -- -0.44873 -0.44024 Alpha virt. eigenvalues -- -0.30684 -0.25358 -0.20871 -0.15758 -0.14417 Alpha virt. eigenvalues -- -0.13064 -0.11725 -0.10608 -0.09839 -0.08964 Alpha virt. eigenvalues -- -0.08446 -0.07649 -0.07115 -0.06105 -0.05856 Alpha virt. eigenvalues -- -0.05194 -0.05071 -0.04228 -0.03585 -0.03345 Alpha virt. eigenvalues -- -0.02245 -0.01688 -0.00962 -0.00716 -0.00182 Alpha virt. eigenvalues -- 0.00255 0.01157 0.01438 0.01704 0.02036 Alpha virt. eigenvalues -- 0.02558 0.03201 0.03415 0.04064 0.04966 Alpha virt. eigenvalues -- 0.05436 0.05777 0.06030 0.06293 0.06798 Alpha virt. eigenvalues -- 0.07218 0.08179 0.08820 0.09276 0.09373 Alpha virt. eigenvalues -- 0.09528 0.10055 0.10272 0.10944 0.11631 Alpha virt. eigenvalues -- 0.12042 0.12573 0.13431 0.13869 0.14384 Alpha virt. eigenvalues -- 0.15140 0.15616 0.15873 0.16495 0.16800 Alpha virt. eigenvalues -- 0.17014 0.17399 0.18376 0.18830 0.20281 Alpha virt. eigenvalues -- 0.20535 0.20975 0.22063 0.22578 0.23144 Alpha virt. eigenvalues -- 0.24324 0.24938 0.25772 0.27835 0.28323 Alpha virt. eigenvalues -- 0.29351 0.30083 0.31534 0.32045 0.32541 Alpha virt. eigenvalues -- 0.33466 0.33835 0.34950 0.35516 0.37059 Alpha virt. eigenvalues -- 0.37607 0.38593 0.38861 0.39605 0.40366 Alpha virt. eigenvalues -- 0.41467 0.43047 0.43399 0.44497 0.44719 Alpha virt. eigenvalues -- 0.45422 0.47191 0.48559 0.48900 0.49178 Alpha virt. eigenvalues -- 0.49402 0.50473 0.50935 0.51905 0.52593 Alpha virt. eigenvalues -- 0.52981 0.55179 0.55735 0.56159 0.56531 Alpha virt. eigenvalues -- 0.58167 0.59570 0.60238 0.60836 0.61409 Alpha virt. eigenvalues -- 0.62726 0.63766 0.64162 0.65143 0.66658 Alpha virt. eigenvalues -- 0.66974 0.69570 0.70453 0.71625 0.72360 Alpha virt. eigenvalues -- 0.72588 0.74505 0.76192 0.77634 0.81854 Alpha virt. eigenvalues -- 0.82086 0.82903 0.84897 0.86953 0.87652 Alpha virt. eigenvalues -- 0.88903 0.89760 0.91179 0.91993 0.92402 Alpha virt. eigenvalues -- 0.94905 0.95274 0.95971 0.96698 0.99109 Alpha virt. eigenvalues -- 0.99429 1.00219 1.00339 1.00883 1.02453 Alpha virt. eigenvalues -- 1.03237 1.05267 1.06013 1.07758 1.08136 Alpha virt. eigenvalues -- 1.09512 1.09958 1.11604 1.12190 1.14372 Alpha virt. eigenvalues -- 1.14840 1.15352 1.16429 1.17615 1.18903 Alpha virt. eigenvalues -- 1.20458 1.21252 1.24868 1.26409 1.29510 Alpha virt. eigenvalues -- 1.29863 1.30169 1.31364 1.32463 1.35125 Alpha virt. eigenvalues -- 1.37013 1.38729 1.40244 1.41129 1.42695 Alpha virt. eigenvalues -- 1.44225 1.45940 1.46477 1.49158 1.50822 Alpha virt. eigenvalues -- 1.50850 1.53692 1.55485 1.56559 1.57532 Alpha virt. eigenvalues -- 1.61298 1.64591 1.65674 1.65846 1.69063 Alpha virt. eigenvalues -- 1.71685 1.72958 1.75923 1.79186 1.80301 Alpha virt. eigenvalues -- 1.83244 1.84194 1.86037 1.87262 1.89649 Alpha virt. eigenvalues -- 1.93384 1.96170 1.98929 2.02744 2.04977 Alpha virt. eigenvalues -- 2.06841 2.08318 2.08716 2.10341 2.13120 Alpha virt. eigenvalues -- 2.18035 2.19123 2.20965 2.24329 2.24846 Alpha virt. eigenvalues -- 2.33533 2.36915 2.39800 2.40311 2.43027 Alpha virt. eigenvalues -- 2.44336 2.45500 2.47284 2.47910 2.50064 Alpha virt. eigenvalues -- 2.51285 2.54869 2.56738 2.58955 2.59866 Alpha virt. eigenvalues -- 2.61322 2.64038 2.64685 2.67667 2.68829 Alpha virt. eigenvalues -- 2.71120 2.72005 2.74930 2.76020 2.78394 Alpha virt. eigenvalues -- 2.85756 2.88546 2.92321 2.96014 2.99232 Alpha virt. eigenvalues -- 3.00631 3.01743 3.02808 3.05016 3.06411 Alpha virt. eigenvalues -- 3.09066 3.09631 3.12445 3.13678 3.15595 Alpha virt. eigenvalues -- 3.17071 3.20808 3.22681 3.24595 3.25362 Alpha virt. eigenvalues -- 3.26955 3.28651 3.29605 3.30030 3.30866 Alpha virt. eigenvalues -- 3.33600 3.35725 3.36074 3.37996 3.39069 Alpha virt. eigenvalues -- 3.41897 3.42927 3.43500 3.44529 3.48549 Alpha virt. eigenvalues -- 3.49683 3.52903 3.53617 3.55015 3.58722 Alpha virt. eigenvalues -- 3.59474 3.61046 3.63863 3.65583 3.67573 Alpha virt. eigenvalues -- 3.70414 3.74097 3.76908 3.77147 3.77648 Alpha virt. eigenvalues -- 3.82514 3.83423 3.97369 4.04236 4.04510 Alpha virt. eigenvalues -- 4.13370 4.19075 4.20568 4.23384 4.34098 Alpha virt. eigenvalues -- 4.39779 4.47192 4.57254 4.66298 4.66795 Alpha virt. eigenvalues -- 4.78239 4.78525 4.80441 4.83499 4.86084 Alpha virt. eigenvalues -- 4.87831 4.90442 4.91824 4.92730 4.94657 Alpha virt. eigenvalues -- 4.98114 5.15207 5.17005 5.27237 5.28474 Alpha virt. eigenvalues -- 5.38411 5.53953 5.77373 5.94899 6.16191 Alpha virt. eigenvalues -- 6.56593 6.61680 6.64439 6.64905 6.68541 Alpha virt. eigenvalues -- 6.74281 6.76893 6.80081 6.86895 6.89259 Alpha virt. eigenvalues -- 6.99880 7.06977 7.09441 7.10670 7.14303 Alpha virt. eigenvalues -- 23.52576 23.69639 23.75435 23.82391 23.86000 Alpha virt. eigenvalues -- 23.90510 23.93801 24.08114 35.35278 35.50932 Alpha virt. eigenvalues -- 49.75589 49.84237 49.86179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.785055 -0.214831 -0.120860 -0.089914 0.105378 -0.021993 2 C -0.214831 5.049682 0.369683 0.087839 -0.152711 -0.053997 3 N -0.120860 0.369683 6.818161 -0.143724 -0.173850 0.114150 4 C -0.089914 0.087839 -0.143724 13.123365 -3.836185 -0.415436 5 C 0.105378 -0.152711 -0.173850 -3.836185 14.164175 -2.728729 6 C -0.021993 -0.053997 0.114150 -0.415436 -2.728729 9.770186 7 C 0.012219 0.005096 -0.020516 -1.188985 1.629040 -0.678804 8 C -0.013411 0.034424 0.174150 1.222752 -3.274310 1.653587 9 C -0.021994 -0.148997 -0.054275 -2.880561 -0.491303 -1.928911 10 H -0.001277 0.004371 0.005444 -0.050801 0.015699 0.002089 11 N -0.012853 0.006461 0.014626 0.182185 -0.249000 0.102081 12 O -0.000344 -0.003697 -0.013659 -0.061868 0.006354 0.009948 13 O 0.027326 -0.013407 -0.039296 -0.024770 0.165271 -0.046991 14 H 0.000040 -0.000017 -0.000643 -0.008320 0.023641 0.002964 15 H -0.000008 -0.000043 0.000213 -0.000989 0.010276 -0.061320 16 H 0.000196 0.001360 -0.000238 0.027386 -0.049213 0.409302 17 H 0.001510 0.000185 0.004465 -0.146459 0.530824 -0.054011 18 H 0.035445 -0.043439 0.338283 -0.080739 0.044312 0.001464 19 O 0.037836 0.412136 0.020986 -0.431026 0.255958 0.124111 20 H 0.432230 -0.056359 0.003087 -0.002823 0.002333 0.001017 21 H 0.354717 0.006878 0.003479 -0.005513 0.013164 0.000850 22 H 0.378071 -0.011128 0.011469 -0.004276 0.001475 0.000179 7 8 9 10 11 12 1 C 0.012219 -0.013411 -0.021994 -0.001277 -0.012853 -0.000344 2 C 0.005096 0.034424 -0.148997 0.004371 0.006461 -0.003697 3 N -0.020516 0.174150 -0.054275 0.005444 0.014626 -0.013659 4 C -1.188985 1.222752 -2.880561 -0.050801 0.182185 -0.061868 5 C 1.629040 -3.274310 -0.491303 0.015699 -0.249000 0.006354 6 C -0.678804 1.653587 -1.928911 0.002089 0.102081 0.009948 7 C 6.036801 -0.519688 0.438931 -0.006920 -0.064652 0.030666 8 C -0.519688 9.043420 -2.877479 -0.075521 0.556345 0.088859 9 C 0.438931 -2.877479 14.469971 0.437324 -0.579657 -0.051176 10 H -0.006920 -0.075521 0.437324 0.469223 -0.006626 0.002199 11 N -0.064652 0.556345 -0.579657 -0.006626 6.096474 0.458509 12 O 0.030666 0.088859 -0.051176 0.002199 0.458509 7.691421 13 O 0.032852 -0.108560 0.005911 -0.015368 0.302133 -0.047589 14 H -0.009626 0.356411 0.000967 -0.002254 -0.009945 -0.004518 15 H 0.430875 -0.040278 0.014852 -0.000216 -0.000023 0.000094 16 H -0.059312 0.015565 0.002234 0.000040 0.000089 -0.000006 17 H 0.028233 -0.008039 0.000617 -0.000295 -0.000405 0.000009 18 H 0.003567 -0.021780 0.018937 0.002183 -0.012810 0.000004 19 O 0.003569 0.002661 -0.060844 -0.000014 -0.000725 -0.000056 20 H -0.000049 0.000029 -0.000538 0.000001 -0.000021 0.000000 21 H -0.000048 -0.000989 -0.006905 0.000006 -0.000449 0.000043 22 H 0.000022 0.000817 -0.006836 0.000018 0.000502 -0.000016 13 14 15 16 17 18 1 C 0.027326 0.000040 -0.000008 0.000196 0.001510 0.035445 2 C -0.013407 -0.000017 -0.000043 0.001360 0.000185 -0.043439 3 N -0.039296 -0.000643 0.000213 -0.000238 0.004465 0.338283 4 C -0.024770 -0.008320 -0.000989 0.027386 -0.146459 -0.080739 5 C 0.165271 0.023641 0.010276 -0.049213 0.530824 0.044312 6 C -0.046991 0.002964 -0.061320 0.409302 -0.054011 0.001464 7 C 0.032852 -0.009626 0.430875 -0.059312 0.028233 0.003567 8 C -0.108560 0.356411 -0.040278 0.015565 -0.008039 -0.021780 9 C 0.005911 0.000967 0.014852 0.002234 0.000617 0.018937 10 H -0.015368 -0.002254 -0.000216 0.000040 -0.000295 0.002183 11 N 0.302133 -0.009945 -0.000023 0.000089 -0.000405 -0.012810 12 O -0.047589 -0.004518 0.000094 -0.000006 0.000009 0.000004 13 O 7.905475 0.000649 0.000019 -0.000013 0.000160 0.038888 14 H 0.000649 0.486755 -0.005325 -0.000238 0.000046 0.000043 15 H 0.000019 -0.005325 0.505584 -0.003434 -0.000166 -0.000004 16 H -0.000013 -0.000238 -0.003434 0.498556 -0.004549 0.000024 17 H 0.000160 0.000046 -0.000166 -0.004549 0.452510 -0.000155 18 H 0.038888 0.000043 -0.000004 0.000024 -0.000155 0.348799 19 O 0.000640 -0.000007 0.000005 0.000057 0.004987 0.004995 20 H 0.000018 0.000000 -0.000000 -0.000000 0.000035 -0.000425 21 H -0.000091 0.000000 -0.000000 -0.000000 -0.000023 0.001803 22 H -0.000509 0.000000 -0.000000 -0.000000 -0.000001 -0.000103 19 20 21 22 1 C 0.037836 0.432230 0.354717 0.378071 2 C 0.412136 -0.056359 0.006878 -0.011128 3 N 0.020986 0.003087 0.003479 0.011469 4 C -0.431026 -0.002823 -0.005513 -0.004276 5 C 0.255958 0.002333 0.013164 0.001475 6 C 0.124111 0.001017 0.000850 0.000179 7 C 0.003569 -0.000049 -0.000048 0.000022 8 C 0.002661 0.000029 -0.000989 0.000817 9 C -0.060844 -0.000538 -0.006905 -0.006836 10 H -0.000014 0.000001 0.000006 0.000018 11 N -0.000725 -0.000021 -0.000449 0.000502 12 O -0.000056 0.000000 0.000043 -0.000016 13 O 0.000640 0.000018 -0.000091 -0.000509 14 H -0.000007 0.000000 0.000000 0.000000 15 H 0.000005 -0.000000 -0.000000 -0.000000 16 H 0.000057 -0.000000 -0.000000 -0.000000 17 H 0.004987 0.000035 -0.000023 -0.000001 18 H 0.004995 -0.000425 0.001803 -0.000103 19 O 7.966874 0.005831 -0.001326 -0.000499 20 H 0.005831 0.459487 -0.016061 -0.017064 21 H -0.001326 -0.016061 0.499735 -0.027189 22 H -0.000499 -0.017064 -0.027189 0.498179 Mulliken charges: 1 1 C -0.672539 2 C 0.720509 3 N -0.311137 4 C 0.728859 5 C -0.012600 6 C -0.201737 7 C -0.103272 8 C -0.208965 9 C -0.280266 10 H 0.220694 11 N 0.217760 12 O -0.105178 13 O -0.182746 14 H 0.169375 15 H 0.149889 16 H 0.162192 17 H 0.190522 18 H 0.320707 19 O -0.346149 20 H 0.189272 21 H 0.177919 22 H 0.176890 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.128457 2 C 0.720509 3 N 0.009570 4 C 0.728859 5 C 0.177922 6 C -0.039544 7 C 0.046617 8 C -0.039591 9 C -0.059572 11 N 0.217760 12 O -0.105178 13 O -0.182746 19 O -0.346149 Electronic spatial extent (au): = 2446.7997 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0229 Y= 2.3357 Z= 2.0763 Tot= 3.2883 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.1925 YY= -62.9093 ZZ= -70.4697 XY= 16.6156 XZ= 2.3837 YZ= -3.9367 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.3314 YY= -3.3855 ZZ= -10.9459 XY= 16.6156 XZ= 2.3837 YZ= -3.9367 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.7178 YYY= 37.3903 ZZZ= 1.4932 XYY= 17.2267 XXY= -13.9283 XXZ= 10.9743 XZZ= -3.2017 YZZ= -9.3534 YYZ= -3.6461 XYZ= -7.3226 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1539.1423 YYYY= -959.9396 ZZZZ= -120.3723 XXXY= 129.5432 XXXZ= 10.9595 YYYX= 58.8298 YYYZ= -27.6263 ZZZX= -2.3189 ZZZY= -2.0258 XXYY= -455.9105 XXZZ= -337.7815 YYZZ= -197.6333 XXYZ= -11.1525 YYXZ= -2.5303 ZZXY= -9.2719 N-N= 7.886905735839D+02 E-N=-3.068776150470D+03 KE= 6.428603811699D+02 B after Tr= 0.123478 0.396464 0.097925 Rot= 0.999042 -0.031256 0.004845 -0.030238 Ang= -5.02 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 N,9,B10,4,A9,5,D8,0 O,11,B11,9,A10,4,D9,0 O,11,B12,9,A11,4,D10,0 H,8,B13,9,A12,4,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=1.49772564 B2=1.46361355 B3=1.3294974 B4=1.4103531 B5=1.37007597 B6=1.43555116 B7=1.34009811 B8=1.52416651 B9=1.099963 B10=1.55902389 B11=1.20354191 B12=1.22397794 B13=1.08176324 B14=1.08192618 B15=1.08446922 B16=1.07788964 B17=1.02081302 B18=1.19412792 B19=1.08658812 B20=1.09380715 B21=1.09376769 A1=112.41684814 A2=128.67300831 A3=124.43658963 A4=120.13301813 A5=123.82796853 A6=119.74337043 A7=118.06062824 A8=106.14809567 A9=112.19520617 A10=117.46855629 A11=115.77697425 A12=116.7417507 A13=119.380036 A14=118.18200496 A15=120.94381043 A16=115.22111531 A17=120.71359802 A18=108.81768534 A19=110.50525289 A20=110.57049839 D1=175.87224109 D2=0.08649186 D3=-179.25153785 D4=0.1816415 D5=0.17178734 D6=3.75835323 D7=111.79556561 D8=-137.17515027 D9=126.4606993 D10=-55.06454292 D11=-174.16858819 D12=178.74901685 D13=-178.52004725 D14=-178.59212306 D15=175.57941764 D16=-4.4386818 D17=179.69471427 D18=-59.90718592 D19=59.32599048 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\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) ortho nitr ation arenium acetanilide 2\\1,1\C,0.1813736234,0.2194036497,-0.005734 9266\C,-0.0898708568,-0.0037812262,1.4502173504\N,1.1302270927,0.03538 49805,2.2576773414\C,1.2551948,-0.047125546,3.578714218\C,0.1758085363 ,-0.196016701,4.4741764366\C,0.4049640335,-0.2566284866,5.823591918\C, 1.7093601025,-0.1732806577,6.4172342183\C,2.7873830876,-0.0239754498,5 .6352896287\C,2.6674210221,-0.045510028,4.1520361617\H,3.1422402541,-0 .9725321626,3.7983480688\N,3.5634888433,1.0554276673,3.5074012793\O,4. 1220030018,1.8212574734,4.2490749162\O,3.6454611741,1.0275668115,2.286 4891945\H,3.7850247257,0.0753502364,6.041562051\H,1.8056240854,-0.2088 716742,7.4942814746\H,-0.4519002657,-0.3527485923,6.481328944\H,-0.826 2574698,-0.2409114535,4.0795953147\H,1.9974423754,0.2118410578,1.74889 43619\O,-1.1517957142,-0.2024074357,1.9589458837\H,-0.758805727,0.1732 405846,-0.5485106566\H,0.6485930032,1.1957926596,-0.1631662757\H,0.864 2029617,-0.5433619576,-0.3907810058\\Version=ES64L-G16RevC.01\State=1- A\HF=-645.2682355\RMSD=6.254e-09\RMSF=2.056e-05\Dipole=-0.1971303,-1.0 422254,0.7406822\Quadrupole=-7.3582352,-10.1972405,17.5554757,-3.49357 9,2.3473379,-2.5458533\PG=C01 [X(C8H9N2O3)]\\@ The archive entry for this job was punched. I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 6 hours 10 minutes 5.9 seconds. Elapsed time: 0 days 0 hours 23 minutes 19.7 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Mon May 4 20:10:33 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-1704971/384845/Gau-25789.chk" -------------------------------------------------- C8H9O3N2(+1) ortho nitration arenium acetanilide 2 -------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1813736234,0.2194036497,-0.0057349266 C,0,-0.0898708568,-0.0037812262,1.4502173504 N,0,1.1302270927,0.0353849805,2.2576773414 C,0,1.2551948,-0.047125546,3.578714218 C,0,0.1758085363,-0.196016701,4.4741764366 C,0,0.4049640335,-0.2566284866,5.823591918 C,0,1.7093601025,-0.1732806577,6.4172342183 C,0,2.7873830876,-0.0239754498,5.6352896287 C,0,2.6674210221,-0.045510028,4.1520361617 H,0,3.1422402541,-0.9725321626,3.7983480688 N,0,3.5634888433,1.0554276673,3.5074012793 O,0,4.1220030018,1.8212574734,4.2490749162 O,0,3.6454611741,1.0275668115,2.2864891945 H,0,3.7850247257,0.0753502364,6.041562051 H,0,1.8056240854,-0.2088716742,7.4942814746 H,0,-0.4519002657,-0.3527485923,6.481328944 H,0,-0.8262574698,-0.2409114535,4.0795953147 H,0,1.9974423754,0.2118410578,1.7488943619 O,0,-1.1517957142,-0.2024074357,1.9589458837 H,0,-0.758805727,0.1732405846,-0.5485106566 H,0,0.6485930032,1.1957926596,-0.1631662757 H,0,0.8642029617,-0.5433619576,-0.3907810058 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4977 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) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4636 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.1941 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3295 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.0208 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4104 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5242 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3701 calculate D2E/DX2 analytically ! ! R12 R(5,17) 1.0779 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4356 calculate D2E/DX2 analytically ! ! R14 R(6,16) 1.0845 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3401 calculate D2E/DX2 analytically ! ! R16 R(7,15) 1.0819 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.4883 calculate D2E/DX2 analytically ! ! R18 R(8,14) 1.0818 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.1 calculate D2E/DX2 analytically ! ! R20 R(9,11) 1.559 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.2035 calculate D2E/DX2 analytically ! ! R22 R(11,13) 1.224 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 108.8177 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 110.5053 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 110.5705 calculate D2E/DX2 analytically ! ! A4 A(20,1,21) 109.6104 calculate D2E/DX2 analytically ! ! A5 A(20,1,22) 109.554 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 107.7689 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.4168 calculate D2E/DX2 analytically ! ! A8 A(1,2,19) 126.8687 calculate D2E/DX2 analytically ! ! A9 A(3,2,19) 120.7136 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 128.673 calculate D2E/DX2 analytically ! ! A11 A(2,3,18) 115.9666 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 115.2211 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 124.4366 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 117.4379 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 118.0606 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.133 calculate D2E/DX2 analytically ! ! A17 A(4,5,17) 118.9121 calculate D2E/DX2 analytically ! ! A18 A(6,5,17) 120.9438 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 123.828 calculate D2E/DX2 analytically ! ! A20 A(5,6,16) 117.9776 calculate D2E/DX2 analytically ! ! A21 A(7,6,16) 118.182 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.7434 calculate D2E/DX2 analytically ! ! A23 A(6,7,15) 119.38 calculate D2E/DX2 analytically ! ! A24 A(8,7,15) 120.861 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 121.003 calculate D2E/DX2 analytically ! ! A26 A(7,8,14) 122.2062 calculate D2E/DX2 analytically ! ! A27 A(9,8,14) 116.7418 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 116.7175 calculate D2E/DX2 analytically ! ! A29 A(4,9,10) 106.1481 calculate D2E/DX2 analytically ! ! A30 A(4,9,11) 112.1952 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 107.3294 calculate D2E/DX2 analytically ! ! A32 A(8,9,11) 110.8272 calculate D2E/DX2 analytically ! ! A33 A(10,9,11) 102.3617 calculate D2E/DX2 analytically ! ! A34 A(9,11,12) 117.4686 calculate D2E/DX2 analytically ! ! A35 A(9,11,13) 115.777 calculate D2E/DX2 analytically ! ! A36 A(12,11,13) 126.7342 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) 179.6947 calculate D2E/DX2 analytically ! ! D2 D(20,1,2,19) 0.0288 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) -59.9072 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,19) 120.4269 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,3) 59.326 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,19) -120.3399 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 175.8722 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,18) 0.4076 calculate D2E/DX2 analytically ! ! D9 D(19,2,3,4) -4.4387 calculate D2E/DX2 analytically ! ! D10 D(19,2,3,18) -179.9034 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0865 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) 177.0938 calculate D2E/DX2 analytically ! ! D13 D(18,3,4,5) 175.5794 calculate D2E/DX2 analytically ! ! D14 D(18,3,4,9) -7.4133 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) -179.2515 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,17) -0.453 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,6) 3.7584 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,17) -177.4431 calculate D2E/DX2 analytically ! ! D19 D(3,4,9,8) 175.0609 calculate D2E/DX2 analytically ! ! D20 D(3,4,9,10) -65.4076 calculate D2E/DX2 analytically ! ! D21 D(3,4,9,11) 45.6217 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,8) -7.7359 calculate D2E/DX2 analytically ! ! D23 D(5,4,9,10) 111.7956 calculate D2E/DX2 analytically ! ! D24 D(5,4,9,11) -137.1752 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,7) 0.1816 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,16) 178.876 calculate D2E/DX2 analytically ! ! D27 D(17,5,6,7) -178.5921 calculate D2E/DX2 analytically ! ! D28 D(17,5,6,16) 0.1022 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,8) 0.1718 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,15) 178.749 calculate D2E/DX2 analytically ! ! D31 D(16,6,7,8) -178.52 calculate D2E/DX2 analytically ! ! D32 D(16,6,7,15) 0.0572 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) -4.6542 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,14) 177.9741 calculate D2E/DX2 analytically ! ! D35 D(15,7,8,9) 176.7901 calculate D2E/DX2 analytically ! ! D36 D(15,7,8,14) -0.5816 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,4) 8.3216 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,10) -110.5746 calculate D2E/DX2 analytically ! ! D39 D(7,8,9,11) 138.4088 calculate D2E/DX2 analytically ! ! D40 D(14,8,9,4) -174.1686 calculate D2E/DX2 analytically ! ! D41 D(14,8,9,10) 66.9353 calculate D2E/DX2 analytically ! ! D42 D(14,8,9,11) -44.0813 calculate D2E/DX2 analytically ! ! D43 D(4,9,11,12) 126.4607 calculate D2E/DX2 analytically ! ! D44 D(4,9,11,13) -55.0645 calculate D2E/DX2 analytically ! ! D45 D(8,9,11,12) -5.9719 calculate D2E/DX2 analytically ! ! D46 D(8,9,11,13) 172.5028 calculate D2E/DX2 analytically ! ! D47 D(10,9,11,12) -120.1532 calculate D2E/DX2 analytically ! ! D48 D(10,9,11,13) 58.3216 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 0.181374 0.219404 -0.005735 2 6 0 -0.089871 -0.003781 1.450217 3 7 0 1.130227 0.035385 2.257677 4 6 0 1.255195 -0.047126 3.578714 5 6 0 0.175809 -0.196017 4.474176 6 6 0 0.404964 -0.256628 5.823592 7 6 0 1.709360 -0.173281 6.417234 8 6 0 2.787383 -0.023975 5.635290 9 6 0 2.667421 -0.045510 4.152036 10 1 0 3.142240 -0.972532 3.798348 11 7 0 3.563489 1.055428 3.507401 12 8 0 4.122003 1.821257 4.249075 13 8 0 3.645461 1.027567 2.286489 14 1 0 3.785025 0.075350 6.041562 15 1 0 1.805624 -0.208872 7.494281 16 1 0 -0.451900 -0.352749 6.481329 17 1 0 -0.826257 -0.240911 4.079595 18 1 0 1.997442 0.211841 1.748894 19 8 0 -1.151796 -0.202407 1.958946 20 1 0 -0.758806 0.173241 -0.548511 21 1 0 0.648593 1.195793 -0.163166 22 1 0 0.864203 -0.543362 -0.390781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497726 0.000000 3 N 2.461142 1.463614 0.000000 4 C 3.751320 2.518249 1.329497 0.000000 5 C 4.499134 3.041688 2.424320 1.410353 0.000000 6 C 5.853004 4.408537 3.650620 2.409618 1.370076 7 C 6.613885 5.285567 4.204860 2.877391 2.475433 8 C 6.218656 5.078762 3.762706 2.564691 2.863233 9 C 4.851564 3.860599 2.440923 1.524167 2.516855 10 H 4.965732 4.110808 2.727226 2.113186 3.139974 11 N 4.947703 4.324461 2.919428 2.559088 3.738602 12 O 6.016469 5.376267 4.013194 3.486951 4.437625 13 O 4.231704 3.964308 2.704008 2.922017 4.280376 14 H 7.041083 6.008454 4.622481 3.532798 3.944208 15 H 7.685822 6.337639 5.285626 3.957373 3.431836 16 H 6.542965 5.056177 4.526920 3.381235 2.108849 17 H 4.232864 2.740826 2.687668 2.149623 1.077890 18 H 2.525250 2.119570 1.020813 1.991541 3.303310 19 O 2.411480 1.194128 2.313745 2.905403 2.844109 20 H 1.086588 2.115118 3.385578 4.597689 5.122230 21 H 1.093807 2.141801 2.727453 3.989296 4.864731 22 H 1.093768 2.142587 2.723977 4.019455 4.925682 6 7 8 9 10 6 C 0.000000 7 C 1.435551 0.000000 8 C 2.401147 1.340098 0.000000 9 C 2.820883 2.462789 1.488252 0.000000 10 H 3.479484 3.090390 2.097627 1.099963 0.000000 11 N 4.130679 3.662601 2.509056 1.559024 2.091583 12 O 4.540164 3.807879 2.666024 2.368554 2.994720 13 O 4.965992 4.717370 3.613378 2.363963 2.557214 14 H 3.403312 2.123989 1.081763 2.198625 2.557975 15 H 2.180673 1.081926 2.110424 3.455428 4.003704 16 H 1.084469 2.169646 3.364050 3.905146 4.527733 17 H 2.134872 3.449418 3.940259 3.499888 4.045163 18 H 4.399842 4.693049 3.972868 2.508025 2.629365 19 O 4.166765 5.297490 5.391147 4.406890 4.734473 20 H 6.491752 7.398211 7.131180 5.820827 5.951986 21 H 6.165238 6.804503 6.299551 4.923157 5.158828 22 H 6.237912 6.870249 6.346803 4.912905 4.787739 11 12 13 14 15 11 N 0.000000 12 O 1.203542 0.000000 13 O 1.223978 2.169972 0.000000 14 H 2.726096 2.524828 3.876437 0.000000 15 H 4.536932 4.474193 5.659936 2.471680 0.000000 16 H 5.191392 5.534424 6.024145 4.281144 2.478546 17 H 4.612784 5.363445 4.982021 5.021281 4.311370 18 H 2.501297 3.654433 1.915824 4.651997 5.763963 19 O 5.119939 6.095315 4.963244 6.412262 6.275852 20 H 5.992571 7.039537 5.307039 8.005313 8.450374 21 H 4.689284 5.650102 3.874317 7.042105 7.870725 22 H 5.003808 6.142715 4.167852 7.091477 7.948105 16 17 18 19 20 16 H 0.000000 17 H 2.433305 0.000000 18 H 5.358543 3.689232 0.000000 19 O 4.578690 2.145836 3.183304 0.000000 20 H 7.056168 4.647089 3.588379 2.565714 0.000000 21 H 6.910744 4.715965 2.538411 3.114438 1.781818 22 H 6.999597 4.788883 2.536291 3.114758 1.781167 21 22 21 H 0.000000 22 H 1.767188 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 -3.608764 -0.872905 0.037361 2 6 0 -2.597559 0.229808 -0.030972 3 7 0 -1.236092 -0.245039 0.220208 4 6 0 -0.095433 0.435731 0.165339 5 6 0 0.001516 1.804620 -0.159991 6 6 0 1.226952 2.415638 -0.205508 7 6 0 2.466405 1.741537 0.059350 8 6 0 2.461156 0.437722 0.369027 9 6 0 1.182523 -0.303421 0.544243 10 1 0 1.089247 -0.547835 1.612643 11 7 0 1.264567 -1.713875 -0.114880 12 8 0 2.253621 -1.973315 -0.749684 13 8 0 0.315002 -2.456512 0.097109 14 1 0 3.373219 -0.116868 0.544479 15 1 0 3.395823 2.290111 -0.016900 16 1 0 1.262508 3.464835 -0.477530 17 1 0 -0.898994 2.350777 -0.389427 18 1 0 -1.137649 -1.244918 0.400796 19 8 0 -2.809713 1.383670 -0.253539 20 1 0 -4.594532 -0.456689 -0.151582 21 1 0 -3.386661 -1.643102 -0.706871 22 1 0 -3.594336 -1.347034 1.022917 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1413872 0.6575906 0.4332508 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 788.6905735839 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 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384845/Gau-25789.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) = -645.268235476 A.U. after 1 cycles NFock= 1 Conv=0.49D-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 0.20077931D+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= 2.68D+02 1.26D+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= 1.28D+02 4.68D+00. 66 vectors produced by pass 2 Test12= 2.44D-14 1.45D-09 XBig12= 1.49D+00 1.23D-01. 66 vectors produced by pass 3 Test12= 2.44D-14 1.45D-09 XBig12= 6.17D-03 7.48D-03. 66 vectors produced by pass 4 Test12= 2.44D-14 1.45D-09 XBig12= 2.17D-05 4.57D-04. 62 vectors produced by pass 5 Test12= 2.44D-14 1.45D-09 XBig12= 4.66D-08 2.05D-05. 30 vectors produced by pass 6 Test12= 2.44D-14 1.45D-09 XBig12= 6.44D-11 7.29D-07. 3 vectors produced by pass 7 Test12= 2.44D-14 1.45D-09 XBig12= 7.44D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 425 with 69 vectors. Isotropic polarizability for W= 0.000000 121.97 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 -- -19.34917 -19.34483 -19.29243 -14.73801 -14.56505 Alpha occ. eigenvalues -- -10.47143 -10.47053 -10.44812 -10.40130 -10.38859 Alpha occ. eigenvalues -- -10.37166 -10.37017 -10.33093 -1.42445 -1.25639 Alpha occ. eigenvalues -- -1.24772 -1.16398 -1.06418 -0.99522 -0.96340 Alpha occ. eigenvalues -- -0.91722 -0.87247 -0.83062 -0.81235 -0.76805 Alpha occ. eigenvalues -- -0.75401 -0.73712 -0.72017 -0.70377 -0.68522 Alpha occ. eigenvalues -- -0.67046 -0.65380 -0.63991 -0.63549 -0.62065 Alpha occ. eigenvalues -- -0.60349 -0.58189 -0.56777 -0.56203 -0.55350 Alpha occ. eigenvalues -- -0.53557 -0.52123 -0.50158 -0.49166 -0.48606 Alpha occ. eigenvalues -- -0.44873 -0.44024 Alpha virt. eigenvalues -- -0.30684 -0.25358 -0.20871 -0.15758 -0.14417 Alpha virt. eigenvalues -- -0.13064 -0.11725 -0.10608 -0.09839 -0.08964 Alpha virt. eigenvalues -- -0.08446 -0.07649 -0.07115 -0.06105 -0.05856 Alpha virt. eigenvalues -- -0.05194 -0.05071 -0.04228 -0.03585 -0.03345 Alpha virt. eigenvalues -- -0.02245 -0.01688 -0.00962 -0.00716 -0.00182 Alpha virt. eigenvalues -- 0.00255 0.01157 0.01438 0.01704 0.02036 Alpha virt. eigenvalues -- 0.02558 0.03201 0.03415 0.04064 0.04966 Alpha virt. eigenvalues -- 0.05436 0.05777 0.06030 0.06293 0.06798 Alpha virt. eigenvalues -- 0.07218 0.08179 0.08820 0.09276 0.09373 Alpha virt. eigenvalues -- 0.09528 0.10055 0.10272 0.10944 0.11631 Alpha virt. eigenvalues -- 0.12042 0.12573 0.13431 0.13869 0.14384 Alpha virt. eigenvalues -- 0.15140 0.15616 0.15873 0.16495 0.16800 Alpha virt. eigenvalues -- 0.17014 0.17399 0.18376 0.18830 0.20281 Alpha virt. eigenvalues -- 0.20535 0.20975 0.22063 0.22578 0.23144 Alpha virt. eigenvalues -- 0.24324 0.24938 0.25772 0.27835 0.28323 Alpha virt. eigenvalues -- 0.29351 0.30083 0.31534 0.32045 0.32541 Alpha virt. eigenvalues -- 0.33466 0.33835 0.34950 0.35516 0.37059 Alpha virt. eigenvalues -- 0.37607 0.38593 0.38861 0.39605 0.40366 Alpha virt. eigenvalues -- 0.41467 0.43047 0.43399 0.44497 0.44719 Alpha virt. eigenvalues -- 0.45422 0.47191 0.48559 0.48900 0.49178 Alpha virt. eigenvalues -- 0.49402 0.50473 0.50935 0.51905 0.52593 Alpha virt. eigenvalues -- 0.52981 0.55179 0.55735 0.56159 0.56531 Alpha virt. eigenvalues -- 0.58167 0.59570 0.60238 0.60836 0.61409 Alpha virt. eigenvalues -- 0.62726 0.63766 0.64162 0.65143 0.66659 Alpha virt. eigenvalues -- 0.66974 0.69570 0.70453 0.71625 0.72360 Alpha virt. eigenvalues -- 0.72588 0.74505 0.76192 0.77634 0.81854 Alpha virt. eigenvalues -- 0.82086 0.82903 0.84897 0.86953 0.87652 Alpha virt. eigenvalues -- 0.88903 0.89760 0.91179 0.91993 0.92402 Alpha virt. eigenvalues -- 0.94905 0.95274 0.95971 0.96698 0.99109 Alpha virt. eigenvalues -- 0.99429 1.00219 1.00339 1.00883 1.02453 Alpha virt. eigenvalues -- 1.03237 1.05267 1.06013 1.07758 1.08136 Alpha virt. eigenvalues -- 1.09512 1.09958 1.11604 1.12190 1.14372 Alpha virt. eigenvalues -- 1.14840 1.15352 1.16429 1.17615 1.18903 Alpha virt. eigenvalues -- 1.20458 1.21252 1.24868 1.26409 1.29510 Alpha virt. eigenvalues -- 1.29863 1.30169 1.31364 1.32463 1.35125 Alpha virt. eigenvalues -- 1.37013 1.38729 1.40244 1.41129 1.42695 Alpha virt. eigenvalues -- 1.44225 1.45940 1.46477 1.49158 1.50822 Alpha virt. eigenvalues -- 1.50850 1.53692 1.55485 1.56559 1.57532 Alpha virt. eigenvalues -- 1.61298 1.64591 1.65674 1.65846 1.69063 Alpha virt. eigenvalues -- 1.71685 1.72958 1.75923 1.79186 1.80301 Alpha virt. eigenvalues -- 1.83244 1.84194 1.86037 1.87262 1.89649 Alpha virt. eigenvalues -- 1.93384 1.96170 1.98929 2.02744 2.04977 Alpha virt. eigenvalues -- 2.06841 2.08318 2.08716 2.10341 2.13120 Alpha virt. eigenvalues -- 2.18035 2.19123 2.20965 2.24329 2.24846 Alpha virt. eigenvalues -- 2.33533 2.36915 2.39800 2.40311 2.43027 Alpha virt. eigenvalues -- 2.44336 2.45500 2.47284 2.47910 2.50064 Alpha virt. eigenvalues -- 2.51285 2.54869 2.56738 2.58955 2.59866 Alpha virt. eigenvalues -- 2.61322 2.64038 2.64685 2.67667 2.68829 Alpha virt. eigenvalues -- 2.71120 2.72005 2.74930 2.76020 2.78394 Alpha virt. eigenvalues -- 2.85756 2.88546 2.92321 2.96014 2.99232 Alpha virt. eigenvalues -- 3.00631 3.01743 3.02808 3.05016 3.06411 Alpha virt. eigenvalues -- 3.09066 3.09631 3.12445 3.13678 3.15595 Alpha virt. eigenvalues -- 3.17071 3.20808 3.22681 3.24595 3.25362 Alpha virt. eigenvalues -- 3.26955 3.28651 3.29605 3.30030 3.30866 Alpha virt. eigenvalues -- 3.33600 3.35725 3.36074 3.37996 3.39069 Alpha virt. eigenvalues -- 3.41897 3.42927 3.43500 3.44529 3.48549 Alpha virt. eigenvalues -- 3.49683 3.52903 3.53617 3.55015 3.58722 Alpha virt. eigenvalues -- 3.59475 3.61046 3.63863 3.65583 3.67573 Alpha virt. eigenvalues -- 3.70414 3.74097 3.76908 3.77147 3.77648 Alpha virt. eigenvalues -- 3.82514 3.83423 3.97369 4.04236 4.04510 Alpha virt. eigenvalues -- 4.13370 4.19075 4.20568 4.23384 4.34098 Alpha virt. eigenvalues -- 4.39779 4.47192 4.57254 4.66298 4.66795 Alpha virt. eigenvalues -- 4.78239 4.78525 4.80441 4.83499 4.86084 Alpha virt. eigenvalues -- 4.87831 4.90442 4.91824 4.92730 4.94657 Alpha virt. eigenvalues -- 4.98114 5.15207 5.17005 5.27237 5.28474 Alpha virt. eigenvalues -- 5.38411 5.53953 5.77373 5.94899 6.16191 Alpha virt. eigenvalues -- 6.56593 6.61680 6.64439 6.64905 6.68541 Alpha virt. eigenvalues -- 6.74281 6.76893 6.80081 6.86895 6.89259 Alpha virt. eigenvalues -- 6.99880 7.06977 7.09441 7.10670 7.14303 Alpha virt. eigenvalues -- 23.52576 23.69639 23.75435 23.82391 23.86000 Alpha virt. eigenvalues -- 23.90510 23.93801 24.08114 35.35278 35.50932 Alpha virt. eigenvalues -- 49.75589 49.84237 49.86179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.785055 -0.214830 -0.120860 -0.089914 0.105378 -0.021993 2 C -0.214830 5.049681 0.369684 0.087839 -0.152711 -0.053997 3 N -0.120860 0.369684 6.818159 -0.143724 -0.173850 0.114150 4 C -0.089914 0.087839 -0.143724 13.123365 -3.836185 -0.415436 5 C 0.105378 -0.152711 -0.173850 -3.836185 14.164175 -2.728729 6 C -0.021993 -0.053997 0.114150 -0.415436 -2.728729 9.770186 7 C 0.012219 0.005096 -0.020516 -1.188985 1.629040 -0.678804 8 C -0.013411 0.034424 0.174150 1.222752 -3.274310 1.653587 9 C -0.021994 -0.148997 -0.054275 -2.880561 -0.491304 -1.928910 10 H -0.001277 0.004371 0.005444 -0.050801 0.015699 0.002089 11 N -0.012853 0.006461 0.014626 0.182185 -0.249000 0.102081 12 O -0.000344 -0.003697 -0.013659 -0.061868 0.006354 0.009948 13 O 0.027326 -0.013407 -0.039296 -0.024770 0.165271 -0.046991 14 H 0.000040 -0.000017 -0.000643 -0.008320 0.023641 0.002964 15 H -0.000008 -0.000043 0.000213 -0.000989 0.010276 -0.061320 16 H 0.000196 0.001360 -0.000238 0.027386 -0.049213 0.409302 17 H 0.001510 0.000185 0.004465 -0.146459 0.530823 -0.054011 18 H 0.035445 -0.043440 0.338284 -0.080739 0.044312 0.001464 19 O 0.037836 0.412136 0.020986 -0.431026 0.255958 0.124111 20 H 0.432230 -0.056359 0.003087 -0.002823 0.002333 0.001017 21 H 0.354717 0.006878 0.003479 -0.005513 0.013164 0.000850 22 H 0.378071 -0.011128 0.011469 -0.004276 0.001475 0.000179 7 8 9 10 11 12 1 C 0.012219 -0.013411 -0.021994 -0.001277 -0.012853 -0.000344 2 C 0.005096 0.034424 -0.148997 0.004371 0.006461 -0.003697 3 N -0.020516 0.174150 -0.054275 0.005444 0.014626 -0.013659 4 C -1.188985 1.222752 -2.880561 -0.050801 0.182185 -0.061868 5 C 1.629040 -3.274310 -0.491304 0.015699 -0.249000 0.006354 6 C -0.678804 1.653587 -1.928910 0.002089 0.102081 0.009948 7 C 6.036801 -0.519689 0.438930 -0.006920 -0.064652 0.030666 8 C -0.519689 9.043421 -2.877479 -0.075521 0.556345 0.088859 9 C 0.438930 -2.877479 14.469972 0.437324 -0.579657 -0.051176 10 H -0.006920 -0.075521 0.437324 0.469224 -0.006626 0.002199 11 N -0.064652 0.556345 -0.579657 -0.006626 6.096474 0.458509 12 O 0.030666 0.088859 -0.051176 0.002199 0.458509 7.691421 13 O 0.032852 -0.108559 0.005911 -0.015368 0.302133 -0.047589 14 H -0.009626 0.356411 0.000967 -0.002254 -0.009945 -0.004518 15 H 0.430875 -0.040278 0.014852 -0.000216 -0.000023 0.000094 16 H -0.059312 0.015565 0.002234 0.000040 0.000089 -0.000006 17 H 0.028233 -0.008039 0.000617 -0.000295 -0.000405 0.000009 18 H 0.003567 -0.021780 0.018937 0.002183 -0.012810 0.000004 19 O 0.003569 0.002661 -0.060844 -0.000014 -0.000725 -0.000056 20 H -0.000049 0.000029 -0.000538 0.000001 -0.000021 0.000000 21 H -0.000048 -0.000989 -0.006905 0.000006 -0.000449 0.000043 22 H 0.000022 0.000817 -0.006836 0.000018 0.000502 -0.000016 13 14 15 16 17 18 1 C 0.027326 0.000040 -0.000008 0.000196 0.001510 0.035445 2 C -0.013407 -0.000017 -0.000043 0.001360 0.000185 -0.043440 3 N -0.039296 -0.000643 0.000213 -0.000238 0.004465 0.338284 4 C -0.024770 -0.008320 -0.000989 0.027386 -0.146459 -0.080739 5 C 0.165271 0.023641 0.010276 -0.049213 0.530823 0.044312 6 C -0.046991 0.002964 -0.061320 0.409302 -0.054011 0.001464 7 C 0.032852 -0.009626 0.430875 -0.059312 0.028233 0.003567 8 C -0.108559 0.356411 -0.040278 0.015565 -0.008039 -0.021780 9 C 0.005911 0.000967 0.014852 0.002234 0.000617 0.018937 10 H -0.015368 -0.002254 -0.000216 0.000040 -0.000295 0.002183 11 N 0.302133 -0.009945 -0.000023 0.000089 -0.000405 -0.012810 12 O -0.047589 -0.004518 0.000094 -0.000006 0.000009 0.000004 13 O 7.905475 0.000649 0.000019 -0.000013 0.000160 0.038888 14 H 0.000649 0.486755 -0.005325 -0.000238 0.000046 0.000043 15 H 0.000019 -0.005325 0.505584 -0.003434 -0.000166 -0.000004 16 H -0.000013 -0.000238 -0.003434 0.498556 -0.004549 0.000024 17 H 0.000160 0.000046 -0.000166 -0.004549 0.452510 -0.000155 18 H 0.038888 0.000043 -0.000004 0.000024 -0.000155 0.348799 19 O 0.000640 -0.000007 0.000005 0.000057 0.004987 0.004995 20 H 0.000018 0.000000 -0.000000 -0.000000 0.000035 -0.000425 21 H -0.000091 0.000000 -0.000000 -0.000000 -0.000023 0.001803 22 H -0.000509 0.000000 -0.000000 -0.000000 -0.000001 -0.000103 19 20 21 22 1 C 0.037836 0.432230 0.354717 0.378071 2 C 0.412136 -0.056359 0.006878 -0.011128 3 N 0.020986 0.003087 0.003479 0.011469 4 C -0.431026 -0.002823 -0.005513 -0.004276 5 C 0.255958 0.002333 0.013164 0.001475 6 C 0.124111 0.001017 0.000850 0.000179 7 C 0.003569 -0.000049 -0.000048 0.000022 8 C 0.002661 0.000029 -0.000989 0.000817 9 C -0.060844 -0.000538 -0.006905 -0.006836 10 H -0.000014 0.000001 0.000006 0.000018 11 N -0.000725 -0.000021 -0.000449 0.000502 12 O -0.000056 0.000000 0.000043 -0.000016 13 O 0.000640 0.000018 -0.000091 -0.000509 14 H -0.000007 0.000000 0.000000 0.000000 15 H 0.000005 -0.000000 -0.000000 -0.000000 16 H 0.000057 -0.000000 -0.000000 -0.000000 17 H 0.004987 0.000035 -0.000023 -0.000001 18 H 0.004995 -0.000425 0.001803 -0.000103 19 O 7.966875 0.005831 -0.001326 -0.000499 20 H 0.005831 0.459487 -0.016061 -0.017065 21 H -0.001326 -0.016061 0.499735 -0.027189 22 H -0.000499 -0.017065 -0.027189 0.498179 Mulliken charges: 1 1 C -0.672539 2 C 0.720510 3 N -0.311136 4 C 0.728859 5 C -0.012600 6 C -0.201737 7 C -0.103272 8 C -0.208966 9 C -0.280266 10 H 0.220694 11 N 0.217760 12 O -0.105178 13 O -0.182746 14 H 0.169375 15 H 0.149889 16 H 0.162192 17 H 0.190522 18 H 0.320707 19 O -0.346150 20 H 0.189272 21 H 0.177919 22 H 0.176890 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.128457 2 C 0.720510 3 N 0.009571 4 C 0.728859 5 C 0.177922 6 C -0.039545 7 C 0.046617 8 C -0.039591 9 C -0.059572 11 N 0.217760 12 O -0.105178 13 O -0.182746 19 O -0.346150 APT charges: 1 1 C -0.160984 2 C 1.307590 3 N -1.093773 4 C 0.795261 5 C -0.517374 6 C 0.564166 7 C -0.161395 8 C -0.009067 9 C -0.084762 10 H 0.116127 11 N 1.086895 12 O -0.525833 13 O -0.595179 14 H 0.112413 15 H 0.097238 16 H 0.099684 17 H 0.148311 18 H 0.278981 19 O -0.643478 20 H 0.068300 21 H 0.058849 22 H 0.058029 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024194 2 C 1.307590 3 N -0.814792 4 C 0.795261 5 C -0.369063 6 C 0.663850 7 C -0.064156 8 C 0.103346 9 C 0.031365 11 N 1.086895 12 O -0.525833 13 O -0.595179 19 O -0.643478 Electronic spatial extent (au): = 2446.7997 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0229 Y= 2.3357 Z= 2.0763 Tot= 3.2883 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.1925 YY= -62.9093 ZZ= -70.4697 XY= 16.6156 XZ= 2.3837 YZ= -3.9367 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.3314 YY= -3.3855 ZZ= -10.9459 XY= 16.6156 XZ= 2.3837 YZ= -3.9367 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.7178 YYY= 37.3902 ZZZ= 1.4932 XYY= 17.2268 XXY= -13.9284 XXZ= 10.9743 XZZ= -3.2017 YZZ= -9.3534 YYZ= -3.6461 XYZ= -7.3226 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1539.1427 YYYY= -959.9397 ZZZZ= -120.3723 XXXY= 129.5433 XXXZ= 10.9594 YYYX= 58.8298 YYYZ= -27.6263 ZZZX= -2.3189 ZZZY= -2.0258 XXYY= -455.9106 XXZZ= -337.7815 YYZZ= -197.6333 XXYZ= -11.1525 YYXZ= -2.5303 ZZXY= -9.2719 N-N= 7.886905735839D+02 E-N=-3.068776145183D+03 KE= 6.428603799642D+02 Exact polarizability: 164.472 13.898 131.247 -1.095 -5.253 70.177 Approx polarizability: 264.580 26.052 219.836 -10.409 -16.207 118.462 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 --- -2.9856 -2.4237 0.0006 0.0007 0.0007 1.3602 Low frequencies --- 43.0699 51.1713 67.7139 Diagonal vibrational polarizability: 61.2007878 19.0360365 164.8915283 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 -- 43.0695 51.1711 67.7129 Red. masses -- 4.8485 7.5667 4.2310 Frc consts -- 0.0053 0.0117 0.0114 IR Inten -- 10.2224 1.3118 1.3333 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.25 0.08 -0.08 -0.26 0.01 0.00 0.10 2 6 -0.01 0.02 0.04 0.04 -0.03 -0.06 0.01 -0.01 -0.06 3 7 -0.00 -0.01 -0.07 0.03 0.00 0.03 0.01 -0.00 -0.06 4 6 -0.01 0.00 -0.04 0.02 0.02 0.07 0.01 0.02 0.01 5 6 -0.02 0.02 0.01 0.01 0.04 0.14 -0.03 0.08 0.23 6 6 -0.03 0.03 -0.02 0.01 0.03 0.07 -0.04 0.09 0.21 7 6 -0.02 0.03 -0.10 0.03 -0.00 -0.07 -0.01 0.05 -0.06 8 6 0.00 0.02 -0.12 0.04 -0.01 -0.10 0.02 0.01 -0.22 9 6 0.01 0.02 -0.07 0.04 0.02 0.02 0.04 0.01 -0.11 10 1 0.04 0.09 -0.04 0.10 0.08 0.04 0.13 0.08 -0.08 11 7 0.02 -0.04 0.05 -0.07 0.02 0.06 -0.00 -0.04 0.01 12 8 0.09 -0.13 0.19 -0.27 0.07 -0.28 0.03 -0.16 0.11 13 8 -0.03 0.01 0.01 0.05 -0.04 0.41 -0.05 0.02 0.01 14 1 0.01 0.02 -0.18 0.04 -0.03 -0.19 0.04 -0.02 -0.40 15 1 -0.02 0.03 -0.13 0.03 -0.01 -0.14 -0.01 0.05 -0.12 16 1 -0.05 0.04 0.01 0.01 0.04 0.13 -0.08 0.14 0.40 17 1 -0.03 0.02 0.07 0.00 0.06 0.22 -0.05 0.10 0.38 18 1 0.01 -0.02 -0.15 0.04 0.00 0.05 0.03 -0.01 -0.13 19 8 -0.04 0.07 0.32 0.02 -0.02 -0.00 0.01 -0.03 -0.17 20 1 -0.00 0.01 -0.06 0.07 -0.09 -0.26 0.02 -0.03 -0.03 21 1 -0.00 0.23 -0.52 0.15 0.04 -0.35 0.04 -0.15 0.26 22 1 0.09 -0.35 -0.41 0.04 -0.21 -0.32 -0.04 0.20 0.19 4 5 6 A A A Frequencies -- 94.7520 106.4994 153.2944 Red. masses -- 3.7367 1.2203 4.7838 Frc consts -- 0.0198 0.0082 0.0662 IR Inten -- 1.5059 0.5091 9.1827 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.08 -0.14 0.01 -0.01 0.02 -0.19 0.22 -0.08 2 6 0.02 -0.02 0.02 0.00 -0.01 0.01 -0.01 0.05 -0.00 3 7 -0.00 0.05 0.26 0.00 0.01 0.06 -0.06 -0.08 0.10 4 6 0.00 0.03 0.16 0.00 0.01 0.03 -0.04 -0.10 0.10 5 6 0.00 0.01 0.08 0.00 0.01 0.02 -0.09 -0.09 0.12 6 6 0.01 -0.02 -0.09 0.00 -0.00 -0.00 -0.11 -0.05 -0.02 7 6 0.02 -0.04 -0.13 0.01 -0.01 -0.02 -0.08 -0.00 -0.12 8 6 0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.03 0.02 -0.05 9 6 0.01 0.01 0.07 0.00 0.00 0.01 0.01 -0.04 0.03 10 1 0.09 -0.06 0.06 0.02 -0.01 0.01 0.08 -0.06 0.03 11 7 -0.04 0.03 -0.02 -0.01 0.01 -0.00 0.11 -0.02 0.01 12 8 -0.00 0.00 0.05 -0.00 -0.00 0.01 0.12 0.07 -0.02 13 8 -0.10 0.07 -0.15 -0.03 0.02 -0.03 0.17 -0.10 0.02 14 1 0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.05 -0.07 15 1 0.03 -0.06 -0.23 0.01 -0.01 -0.04 -0.09 0.02 -0.23 16 1 0.02 -0.05 -0.17 0.01 -0.00 -0.01 -0.18 -0.06 -0.05 17 1 -0.01 0.02 0.14 0.00 0.01 0.04 -0.11 -0.10 0.19 18 1 0.00 0.06 0.27 0.00 0.02 0.07 -0.12 -0.09 0.09 19 8 -0.00 -0.04 -0.04 0.00 -0.02 -0.08 0.14 0.07 -0.05 20 1 0.10 -0.18 -0.54 -0.05 0.06 0.53 -0.11 0.42 -0.09 21 1 0.37 -0.20 0.07 -0.27 0.30 -0.39 -0.31 0.22 -0.11 22 1 -0.23 0.10 -0.05 0.39 -0.43 -0.19 -0.31 0.16 -0.10 7 8 9 A A A Frequencies -- 209.1456 252.2471 309.0258 Red. masses -- 4.7688 8.1676 4.5370 Frc consts -- 0.1229 0.3062 0.2553 IR Inten -- 0.1732 2.3035 1.8113 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.06 0.05 0.06 0.03 0.25 -0.00 0.04 2 6 0.06 0.01 0.07 0.22 -0.12 -0.04 0.06 0.13 -0.03 3 7 0.01 0.00 0.24 0.13 -0.22 -0.20 0.02 0.08 -0.04 4 6 0.02 -0.03 -0.04 0.03 -0.06 0.03 0.02 0.04 0.06 5 6 -0.03 -0.07 -0.22 -0.09 -0.05 0.06 -0.09 0.06 0.09 6 6 -0.09 0.06 0.05 -0.13 -0.00 -0.07 -0.11 0.05 -0.11 7 6 -0.08 0.16 0.22 -0.09 0.06 -0.06 -0.14 0.03 -0.03 8 6 0.01 0.08 -0.07 -0.01 0.09 0.08 -0.10 0.05 0.12 9 6 0.06 -0.00 -0.12 0.02 0.03 0.11 -0.04 -0.05 0.03 10 1 0.12 -0.00 -0.11 0.01 0.03 0.11 -0.08 -0.16 -0.00 11 7 -0.00 -0.06 -0.06 -0.11 0.07 0.05 0.00 -0.14 -0.05 12 8 -0.03 -0.18 -0.04 -0.16 0.01 0.02 0.00 -0.12 -0.05 13 8 -0.04 0.01 0.03 -0.22 0.16 -0.07 0.05 -0.18 -0.01 14 1 0.05 0.11 -0.16 0.02 0.17 0.16 -0.06 0.16 0.27 15 1 -0.12 0.26 0.43 -0.12 0.10 -0.13 -0.14 0.02 -0.02 16 1 -0.15 0.08 0.11 -0.19 -0.03 -0.17 -0.10 0.01 -0.25 17 1 -0.04 -0.15 -0.34 -0.12 -0.12 0.04 -0.14 -0.01 0.14 18 1 -0.00 0.02 0.33 0.20 -0.22 -0.26 -0.05 0.07 -0.08 19 8 0.11 0.00 -0.03 0.38 -0.06 0.08 0.01 0.13 -0.02 20 1 0.05 0.09 -0.13 0.11 0.22 0.08 0.14 -0.25 0.08 21 1 0.06 0.08 -0.08 -0.13 -0.02 0.05 0.39 0.01 0.06 22 1 -0.10 -0.02 -0.08 0.03 0.10 0.05 0.43 0.03 0.05 10 11 12 A A A Frequencies -- 323.4265 363.0148 428.2652 Red. masses -- 5.8502 4.3701 5.1549 Frc consts -- 0.3606 0.3393 0.5571 IR Inten -- 0.2514 3.5888 1.5808 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.03 0.01 -0.16 -0.01 -0.02 -0.09 0.04 -0.01 2 6 0.10 -0.01 0.05 0.02 -0.14 0.04 0.00 -0.03 -0.03 3 7 0.01 0.01 0.08 0.03 0.00 0.03 0.09 0.03 -0.03 4 6 -0.06 0.07 -0.11 -0.04 0.17 -0.00 0.12 0.01 0.04 5 6 -0.03 0.07 -0.14 0.03 0.22 0.09 0.09 -0.01 -0.15 6 6 0.00 0.04 0.13 0.11 0.10 -0.12 -0.00 0.17 0.11 7 6 -0.05 -0.11 -0.02 0.05 0.04 0.02 0.02 0.10 -0.12 8 6 -0.14 -0.13 -0.15 -0.06 0.05 0.09 0.05 0.11 0.00 9 6 -0.18 0.02 -0.04 -0.09 0.07 -0.10 0.08 0.01 0.26 10 1 -0.21 0.15 -0.01 -0.13 -0.01 -0.12 0.11 0.00 0.25 11 7 -0.11 0.01 0.05 -0.03 -0.06 -0.08 -0.04 -0.14 0.09 12 8 0.01 0.24 0.13 0.00 -0.09 0.00 -0.08 0.01 -0.02 13 8 0.04 -0.19 -0.04 0.04 -0.13 0.01 -0.04 -0.21 -0.13 14 1 -0.17 -0.24 -0.33 -0.10 0.04 0.29 0.12 0.17 -0.13 15 1 -0.00 -0.19 -0.05 0.09 -0.01 0.14 0.03 0.05 -0.33 16 1 0.08 0.10 0.39 0.20 0.06 -0.28 -0.07 0.24 0.36 17 1 0.01 0.13 -0.15 0.06 0.30 0.15 0.04 -0.12 -0.24 18 1 0.05 0.02 0.15 0.19 0.00 -0.02 0.06 0.05 0.11 19 8 0.20 0.01 0.01 0.09 -0.13 0.03 -0.11 -0.05 0.02 20 1 0.11 -0.10 -0.02 -0.05 0.25 -0.06 -0.02 0.22 -0.01 21 1 0.21 0.00 0.00 -0.32 -0.03 -0.04 -0.23 0.01 -0.02 22 1 0.14 -0.05 -0.00 -0.34 -0.04 -0.04 -0.17 0.05 -0.01 13 14 15 A A A Frequencies -- 439.6638 527.4673 544.7643 Red. masses -- 3.1447 4.0544 3.8894 Frc consts -- 0.3582 0.6646 0.6801 IR Inten -- 3.6226 5.7450 12.0927 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.07 0.01 -0.05 -0.13 0.02 2 6 -0.01 0.01 -0.04 -0.09 0.05 0.06 -0.11 -0.00 -0.12 3 7 0.01 -0.02 -0.05 -0.11 -0.07 0.03 -0.14 -0.03 -0.03 4 6 0.01 -0.00 0.16 -0.04 -0.14 -0.13 -0.13 0.03 0.15 5 6 0.03 -0.02 0.08 0.10 -0.12 0.08 0.07 -0.01 -0.06 6 6 0.03 -0.03 -0.14 0.07 -0.02 -0.01 0.08 0.05 0.05 7 6 0.02 0.09 0.19 0.16 0.15 -0.09 0.07 0.06 0.01 8 6 0.05 -0.00 -0.18 0.05 0.17 0.07 -0.10 0.05 -0.05 9 6 0.03 -0.01 -0.03 -0.02 0.04 -0.12 -0.07 0.06 0.14 10 1 0.25 0.10 0.03 -0.04 0.16 -0.09 0.07 -0.09 0.12 11 7 -0.07 -0.01 0.04 -0.08 -0.03 0.03 0.07 -0.01 -0.02 12 8 -0.03 0.11 0.06 -0.05 0.06 0.04 0.02 -0.11 -0.06 13 8 -0.02 -0.11 -0.04 -0.04 -0.10 -0.03 0.05 0.04 -0.01 14 1 0.06 -0.03 -0.35 0.00 0.20 0.43 -0.13 -0.11 -0.38 15 1 0.00 0.14 0.35 0.14 0.21 0.06 0.13 -0.08 -0.21 16 1 0.02 -0.16 -0.61 -0.14 0.04 0.19 0.04 0.01 -0.09 17 1 0.04 -0.10 -0.14 0.11 0.00 0.34 0.16 0.02 -0.34 18 1 -0.01 -0.05 -0.19 -0.18 -0.07 0.06 -0.11 -0.02 -0.02 19 8 -0.03 0.01 0.00 0.07 0.07 -0.03 0.16 0.08 0.04 20 1 -0.01 -0.00 0.04 -0.08 -0.30 -0.04 -0.18 -0.39 0.16 21 1 -0.04 -0.02 0.02 0.25 0.03 -0.02 0.00 -0.20 0.10 22 1 0.05 0.04 0.02 0.06 -0.13 -0.02 0.25 0.01 0.08 16 17 18 A A A Frequencies -- 580.2762 616.8880 638.5971 Red. masses -- 2.6450 5.5364 5.7677 Frc consts -- 0.5247 1.2413 1.3858 IR Inten -- 0.3929 19.7614 9.9669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.02 -0.07 -0.09 0.01 -0.08 -0.09 -0.01 2 6 -0.05 0.05 0.30 -0.10 0.02 -0.03 -0.05 -0.01 -0.09 3 7 -0.00 -0.02 -0.11 -0.02 0.02 0.00 -0.01 0.08 0.11 4 6 -0.01 0.01 -0.01 -0.09 0.14 -0.03 0.07 -0.06 -0.25 5 6 0.00 0.03 0.01 -0.25 0.14 -0.06 0.05 0.07 0.10 6 6 0.01 0.02 -0.01 -0.10 -0.18 0.03 0.02 0.11 -0.13 7 6 -0.02 0.00 0.03 0.02 -0.07 0.02 -0.11 -0.01 0.07 8 6 -0.03 -0.01 -0.02 0.35 -0.06 0.03 -0.08 -0.05 -0.05 9 6 -0.00 -0.00 0.07 0.15 0.15 0.03 0.04 -0.14 0.02 10 1 -0.03 0.05 0.08 0.07 0.28 0.05 -0.18 0.35 0.12 11 7 0.05 -0.02 0.05 0.01 -0.03 0.08 0.18 -0.11 0.31 12 8 -0.01 -0.02 -0.04 -0.05 -0.03 -0.02 -0.03 0.04 -0.11 13 8 0.00 0.02 -0.03 0.02 -0.09 -0.07 -0.05 0.07 -0.09 14 1 -0.01 -0.05 -0.22 0.36 -0.01 0.17 -0.01 0.04 -0.12 15 1 0.01 -0.06 -0.08 -0.16 0.24 0.04 -0.05 -0.10 0.21 16 1 0.04 -0.02 -0.17 0.07 -0.17 0.10 0.07 0.10 -0.15 17 1 0.02 -0.01 -0.13 -0.17 0.27 -0.08 -0.03 0.07 0.43 18 1 0.02 -0.03 -0.18 0.06 0.02 -0.03 0.02 0.06 -0.00 19 8 0.04 -0.01 -0.10 0.10 0.06 0.00 0.07 0.03 0.03 20 1 0.01 -0.10 -0.31 -0.16 -0.27 0.04 -0.13 -0.14 0.12 21 1 0.41 0.29 -0.19 0.03 -0.08 0.03 -0.18 -0.19 0.07 22 1 -0.36 -0.39 -0.16 0.06 -0.06 0.02 0.09 0.06 0.06 19 20 21 A A A Frequencies -- 664.6838 746.4735 795.3597 Red. masses -- 4.2594 1.5986 1.6313 Frc consts -- 1.1087 0.5248 0.6080 IR Inten -- 82.2283 63.5613 35.4281 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.16 -0.02 0.03 0.03 0.00 -0.01 -0.04 0.01 2 6 0.13 -0.04 -0.01 0.01 -0.01 0.01 0.04 -0.02 0.00 3 7 -0.06 -0.08 0.06 -0.02 -0.03 -0.05 -0.01 0.10 -0.10 4 6 -0.13 -0.00 -0.08 -0.05 0.03 0.12 0.04 0.01 -0.04 5 6 -0.06 -0.02 0.04 0.01 0.00 -0.05 -0.01 -0.05 0.04 6 6 0.04 -0.13 0.02 0.02 0.00 -0.01 -0.01 -0.09 -0.03 7 6 0.12 0.05 0.04 0.00 -0.03 -0.05 0.02 0.03 0.04 8 6 -0.04 0.05 -0.00 -0.05 -0.03 -0.10 -0.02 0.01 -0.03 9 6 -0.10 0.19 0.04 -0.01 0.01 -0.01 -0.03 0.05 0.06 10 1 -0.21 0.40 0.08 0.23 0.12 0.04 0.02 0.01 0.05 11 7 0.09 -0.03 0.12 0.05 -0.03 0.06 -0.01 -0.02 -0.03 12 8 -0.05 -0.08 -0.07 0.00 -0.00 -0.03 0.02 -0.01 -0.00 13 8 0.04 -0.00 -0.08 -0.00 0.02 -0.02 0.00 0.00 -0.00 14 1 -0.14 -0.20 -0.28 -0.09 0.13 0.62 -0.05 -0.06 -0.13 15 1 0.12 0.03 -0.18 -0.01 0.08 0.57 -0.00 0.06 0.01 16 1 -0.00 -0.17 -0.13 0.01 0.09 0.31 -0.07 -0.07 0.03 17 1 0.02 0.11 -0.01 0.01 0.06 0.05 -0.04 -0.00 0.25 18 1 -0.02 -0.12 -0.17 -0.04 0.01 0.16 -0.19 0.28 0.83 19 8 -0.12 -0.07 0.01 -0.01 -0.01 -0.00 0.02 -0.01 0.01 20 1 0.24 0.33 0.01 0.04 0.04 -0.02 0.04 0.08 -0.01 21 1 0.01 0.10 0.01 0.05 0.05 -0.01 -0.07 -0.03 -0.02 22 1 0.11 0.20 0.00 -0.01 -0.01 -0.01 -0.13 -0.06 -0.00 22 23 24 A A A Frequencies -- 808.9768 820.7635 860.8252 Red. masses -- 4.3837 2.9658 2.2653 Frc consts -- 1.6903 1.1771 0.9890 IR Inten -- 121.5259 11.9287 37.4276 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.01 0.07 0.11 -0.01 0.05 0.02 0.00 2 6 0.11 -0.07 0.03 -0.04 -0.02 -0.01 0.03 -0.04 0.02 3 7 -0.17 0.23 -0.04 -0.07 -0.17 -0.03 -0.13 0.07 0.01 4 6 -0.07 0.07 0.08 -0.11 -0.02 -0.02 -0.06 -0.01 -0.06 5 6 -0.02 -0.04 -0.01 -0.04 0.14 -0.02 0.00 -0.00 -0.05 6 6 -0.01 -0.06 0.09 0.03 0.11 -0.04 0.01 0.02 -0.09 7 6 0.04 0.05 -0.05 0.02 0.02 0.03 0.01 0.03 0.02 8 6 0.05 0.05 0.06 0.09 -0.01 0.03 0.07 -0.01 -0.05 9 6 0.01 -0.12 -0.12 0.04 -0.12 0.02 0.01 -0.09 0.16 10 1 -0.00 -0.09 -0.11 0.04 -0.24 -0.01 -0.01 -0.23 0.12 11 7 0.06 -0.17 0.05 0.01 -0.09 -0.02 -0.04 0.07 -0.06 12 8 0.10 0.11 -0.05 0.08 0.06 -0.01 -0.01 -0.03 0.03 13 8 -0.14 0.02 0.05 -0.09 0.02 0.05 0.05 -0.01 0.01 14 1 0.08 0.08 0.02 0.17 0.03 -0.20 0.13 0.06 -0.11 15 1 -0.00 0.10 -0.25 0.05 -0.04 -0.14 -0.02 0.11 0.26 16 1 -0.07 -0.11 -0.11 0.14 0.11 -0.06 -0.03 0.13 0.30 17 1 0.02 -0.12 -0.36 0.00 0.25 0.03 -0.06 0.15 0.55 18 1 -0.19 0.16 -0.47 -0.13 -0.04 0.69 -0.09 -0.02 -0.49 19 8 0.05 -0.07 0.01 -0.03 -0.03 0.01 0.02 -0.04 0.00 20 1 0.17 0.26 -0.02 0.02 -0.02 0.01 0.10 0.13 -0.02 21 1 -0.19 -0.06 -0.03 0.19 0.11 0.02 -0.03 0.01 -0.01 22 1 -0.17 -0.04 0.01 0.18 0.11 -0.01 -0.03 0.01 -0.00 25 26 27 A A A Frequencies -- 879.1917 913.1694 963.9513 Red. masses -- 4.4259 1.9769 4.4740 Frc consts -- 2.0157 0.9713 2.4494 IR Inten -- 42.4853 3.3761 36.8336 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.00 -0.02 -0.01 0.00 0.03 -0.01 0.01 2 6 0.02 -0.05 0.00 -0.00 0.01 0.00 0.03 -0.01 0.01 3 7 -0.14 0.06 -0.06 0.04 -0.02 -0.03 -0.15 -0.02 -0.01 4 6 -0.06 -0.01 0.05 -0.00 0.04 0.15 0.02 -0.06 0.04 5 6 0.05 -0.00 0.04 0.00 -0.03 -0.13 0.14 -0.10 0.00 6 6 0.01 0.12 0.04 0.00 -0.03 -0.06 0.01 0.19 -0.06 7 6 -0.07 -0.02 -0.02 0.00 0.01 0.05 -0.19 -0.12 0.05 8 6 0.08 -0.02 0.07 -0.02 0.03 0.09 0.12 -0.11 0.06 9 6 0.04 -0.14 -0.15 -0.00 -0.02 -0.13 0.04 0.32 -0.03 10 1 0.04 -0.00 -0.11 0.02 -0.01 -0.12 0.05 0.50 0.02 11 7 -0.01 0.19 0.13 0.03 -0.00 0.07 -0.02 -0.07 -0.06 12 8 -0.18 -0.08 0.05 -0.03 0.01 -0.00 0.05 0.01 -0.02 13 8 0.18 -0.02 -0.11 0.01 -0.00 -0.02 -0.04 -0.01 0.02 14 1 0.15 0.08 0.06 -0.02 -0.13 -0.39 0.11 -0.16 0.00 15 1 -0.05 -0.09 -0.23 0.02 -0.07 -0.27 -0.16 -0.22 -0.16 16 1 0.05 0.04 -0.24 -0.03 0.07 0.35 0.09 0.21 -0.01 17 1 0.06 -0.16 -0.39 -0.09 0.17 0.69 -0.01 -0.24 0.27 18 1 -0.28 0.15 0.49 0.07 -0.01 -0.01 -0.30 -0.04 -0.09 19 8 0.02 -0.05 0.02 -0.01 0.01 -0.01 0.01 -0.01 0.00 20 1 0.11 0.15 -0.00 -0.02 -0.03 -0.00 0.08 0.09 -0.01 21 1 -0.02 0.02 -0.01 0.01 0.00 -0.00 -0.06 -0.02 -0.02 22 1 -0.02 0.03 0.00 -0.01 -0.02 -0.00 -0.06 -0.01 0.01 28 29 30 A A A Frequencies -- 992.0909 1012.0298 1018.5680 Red. masses -- 2.6287 1.4642 1.9329 Frc consts -- 1.5244 0.8836 1.1815 IR Inten -- 34.3420 15.9890 27.7305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.18 -0.03 -0.01 0.05 -0.01 -0.02 0.06 -0.01 2 6 -0.15 -0.09 -0.00 -0.04 -0.02 0.00 -0.05 -0.03 -0.00 3 7 0.01 0.08 -0.01 0.01 0.03 -0.01 0.01 0.06 -0.01 4 6 0.01 0.05 -0.02 0.02 0.00 0.02 0.04 -0.01 0.01 5 6 0.11 -0.04 0.01 -0.02 -0.02 0.03 -0.08 -0.03 -0.03 6 6 0.03 -0.11 0.03 -0.04 0.06 -0.03 -0.08 0.11 -0.01 7 6 -0.13 -0.00 0.01 0.07 -0.02 -0.09 0.15 0.01 0.08 8 6 -0.02 0.04 -0.01 0.03 -0.02 0.09 0.02 -0.07 -0.06 9 6 0.03 0.02 0.00 -0.03 0.02 -0.02 -0.04 -0.00 0.00 10 1 0.06 0.05 0.01 -0.18 -0.01 -0.04 -0.04 0.02 0.00 11 7 -0.00 -0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 12 8 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 13 8 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 14 1 0.07 0.21 0.01 -0.03 -0.30 -0.48 -0.13 -0.17 0.46 15 1 -0.20 0.07 -0.15 0.03 0.14 0.64 0.27 -0.23 -0.38 16 1 0.06 -0.12 0.04 -0.15 0.10 0.09 -0.24 0.08 -0.18 17 1 0.19 0.10 0.06 -0.09 -0.22 -0.15 -0.27 -0.25 0.19 18 1 0.20 0.09 -0.03 0.03 0.04 0.03 0.04 0.05 -0.05 19 8 0.04 -0.13 0.03 0.01 -0.03 0.01 0.02 -0.05 0.01 20 1 -0.21 -0.31 0.02 -0.08 -0.11 0.01 -0.11 -0.15 0.00 21 1 0.44 0.20 0.07 0.12 0.05 0.03 0.19 0.08 0.03 22 1 0.45 0.17 -0.04 0.14 0.05 -0.01 0.17 0.04 -0.02 31 32 33 A A A Frequencies -- 1049.6937 1060.4628 1081.7087 Red. masses -- 1.4082 1.7733 2.0942 Frc consts -- 0.9142 1.1749 1.4437 IR Inten -- 3.6303 6.9042 17.7297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.02 -0.03 -0.16 0.00 0.02 -0.01 2 6 0.00 -0.00 -0.02 -0.02 0.03 0.19 -0.01 -0.02 0.01 3 7 0.00 0.00 0.01 0.01 -0.00 -0.03 -0.06 0.02 -0.00 4 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.05 -0.05 -0.04 5 6 -0.01 0.02 0.09 -0.00 -0.00 0.01 -0.10 0.05 -0.01 6 6 0.01 -0.03 -0.15 -0.00 -0.00 -0.02 0.02 -0.01 0.01 7 6 0.00 0.02 0.07 0.00 0.00 0.01 0.04 -0.04 -0.01 8 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.15 0.04 0.06 9 6 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.19 0.04 -0.01 10 1 0.01 0.01 -0.00 -0.02 0.02 0.01 0.76 0.03 0.04 11 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.01 12 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 0.02 13 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 14 1 -0.01 -0.02 0.01 -0.00 0.01 0.03 -0.19 -0.08 -0.15 15 1 0.03 -0.08 -0.27 0.01 -0.01 -0.05 0.21 -0.31 0.12 16 1 -0.08 0.21 0.75 -0.02 0.03 0.09 0.18 -0.01 0.01 17 1 0.04 -0.14 -0.49 0.00 -0.02 -0.05 -0.14 -0.01 -0.02 18 1 0.01 -0.00 -0.03 0.00 0.01 0.02 -0.18 0.00 -0.09 19 8 0.00 -0.00 0.00 0.00 -0.01 -0.04 0.01 -0.02 0.00 20 1 0.00 -0.01 -0.03 -0.05 0.06 0.37 -0.01 -0.02 0.01 21 1 0.03 0.04 -0.02 -0.37 -0.46 0.19 0.03 0.01 0.01 22 1 -0.03 -0.05 -0.01 0.34 0.51 0.11 0.05 0.03 -0.00 34 35 36 A A A Frequencies -- 1150.0522 1197.0762 1199.6899 Red. masses -- 2.1915 1.2672 1.4497 Frc consts -- 1.7078 1.0699 1.2294 IR Inten -- 381.4247 31.6374 28.0319 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.04 -0.02 -0.00 0.00 0.00 0.05 -0.00 0.01 2 6 0.26 0.02 0.03 0.01 0.00 -0.00 -0.10 -0.02 -0.01 3 7 -0.05 -0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 4 6 0.04 0.00 0.01 -0.02 0.02 0.03 0.09 -0.05 0.04 5 6 -0.04 0.01 -0.01 -0.02 -0.01 -0.01 -0.06 0.04 -0.02 6 6 0.05 -0.01 0.01 0.00 -0.01 0.00 0.06 -0.01 0.01 7 6 -0.02 0.02 -0.01 0.01 -0.01 -0.00 -0.00 0.02 -0.01 8 6 0.01 0.01 -0.01 -0.02 0.02 0.01 -0.00 0.03 -0.02 9 6 -0.03 -0.01 0.00 0.03 -0.09 0.01 -0.05 -0.02 -0.00 10 1 -0.09 -0.01 0.00 -0.22 0.84 0.21 -0.22 0.14 0.02 11 7 -0.01 -0.01 -0.00 -0.03 0.05 -0.05 -0.01 -0.01 -0.01 12 8 -0.01 -0.00 0.00 0.05 -0.02 -0.02 0.00 -0.00 -0.00 13 8 0.02 0.01 -0.00 -0.02 -0.02 0.01 0.01 0.01 0.00 14 1 0.05 0.07 0.01 0.13 0.24 -0.08 -0.05 -0.03 0.03 15 1 -0.08 0.11 -0.03 0.16 -0.24 0.07 -0.15 0.27 -0.08 16 1 0.32 -0.01 0.04 -0.07 -0.00 0.01 0.71 -0.02 0.08 17 1 -0.14 -0.14 0.01 -0.02 -0.01 0.00 -0.31 -0.32 0.04 18 1 -0.27 -0.03 -0.02 0.02 0.01 0.05 -0.14 -0.01 -0.03 19 8 -0.05 -0.01 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 20 1 -0.41 -0.56 0.04 -0.01 -0.01 -0.01 0.11 0.14 -0.01 21 1 0.23 -0.04 0.15 0.01 0.00 0.00 -0.04 0.04 -0.05 22 1 0.25 -0.08 -0.08 0.00 -0.01 -0.00 -0.04 0.05 0.03 37 38 39 A A A Frequencies -- 1212.2639 1259.7334 1319.4676 Red. masses -- 1.1635 1.5400 2.2761 Frc consts -- 1.0074 1.4399 2.3348 IR Inten -- 1.9588 65.3728 79.7819 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 2 6 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.02 -0.01 -0.00 3 7 -0.01 -0.00 -0.00 0.02 -0.01 0.00 -0.04 -0.03 -0.01 4 6 0.01 0.01 0.01 -0.10 0.10 -0.06 -0.08 0.11 -0.01 5 6 -0.03 -0.02 0.00 -0.00 -0.08 0.03 0.02 -0.05 0.01 6 6 0.02 -0.01 0.00 0.04 0.02 0.00 0.03 0.00 0.00 7 6 0.00 -0.04 0.01 -0.01 -0.01 -0.00 -0.01 0.03 -0.00 8 6 -0.01 0.04 -0.04 0.03 0.01 0.02 -0.08 -0.03 -0.03 9 6 0.02 0.06 -0.01 -0.08 -0.02 0.01 0.25 0.01 0.01 10 1 -0.40 -0.35 -0.15 0.54 -0.05 0.05 -0.61 -0.15 -0.10 11 7 0.01 -0.02 0.01 0.01 0.03 0.01 0.01 0.07 0.01 12 8 -0.02 0.01 0.01 0.02 -0.01 -0.02 0.02 -0.01 -0.01 13 8 0.00 0.01 -0.01 -0.03 -0.02 0.00 -0.05 -0.06 0.01 14 1 0.28 0.52 -0.09 0.14 0.16 -0.07 -0.32 -0.35 0.15 15 1 0.26 -0.45 0.16 0.01 -0.04 0.00 -0.11 0.20 -0.05 16 1 0.06 -0.01 0.02 0.23 0.02 -0.00 0.06 0.00 0.01 17 1 -0.10 -0.13 0.02 -0.29 -0.52 0.10 -0.14 -0.29 0.07 18 1 -0.02 0.00 0.01 0.42 0.02 0.07 0.23 0.00 0.11 19 8 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 -0.00 20 1 0.02 0.02 -0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 21 1 -0.00 0.01 -0.01 -0.01 -0.02 0.01 -0.00 -0.02 0.02 22 1 -0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.03 -0.01 40 41 42 A A A Frequencies -- 1353.4913 1397.6790 1404.9322 Red. masses -- 3.8364 2.0643 1.2585 Frc consts -- 4.1408 2.3760 1.4636 IR Inten -- 91.1772 43.1826 45.8009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.00 -0.00 0.01 -0.00 -0.09 -0.11 0.01 2 6 0.03 0.02 0.00 0.01 0.01 -0.00 0.03 0.00 0.00 3 7 0.05 0.09 -0.01 0.05 0.05 -0.01 0.00 0.00 -0.00 4 6 -0.04 -0.18 0.04 -0.12 -0.04 0.00 -0.01 -0.00 -0.00 5 6 -0.03 -0.01 -0.00 -0.04 -0.11 0.02 -0.01 -0.01 0.00 6 6 -0.06 0.03 -0.01 -0.04 0.05 -0.01 0.00 0.01 -0.00 7 6 -0.03 -0.02 0.00 -0.02 0.04 -0.01 -0.01 0.01 -0.00 8 6 0.06 0.08 -0.03 0.04 0.03 -0.01 0.01 0.00 -0.00 9 6 -0.06 0.04 -0.01 0.04 -0.02 0.01 0.00 -0.00 0.00 10 1 -0.01 -0.25 -0.07 -0.11 0.12 0.02 -0.01 0.00 0.00 11 7 0.05 0.24 0.09 -0.01 -0.12 -0.06 -0.00 -0.01 -0.00 12 8 0.12 -0.06 -0.09 -0.07 0.03 0.05 -0.00 0.00 0.00 13 8 -0.16 -0.15 0.02 0.07 0.07 -0.01 0.00 0.00 -0.00 14 1 -0.13 -0.20 0.05 -0.16 -0.28 0.07 -0.02 -0.03 0.01 15 1 0.15 -0.31 0.09 0.16 -0.26 0.07 0.02 -0.03 0.01 16 1 0.53 0.02 0.03 0.60 0.04 0.03 0.05 0.01 0.00 17 1 0.25 0.41 -0.09 0.22 0.28 -0.04 0.03 0.04 -0.01 18 1 0.00 0.07 0.02 0.39 0.09 0.03 0.01 0.00 0.00 19 8 0.00 -0.03 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 20 1 -0.03 -0.02 0.01 -0.02 -0.04 -0.00 0.14 0.41 -0.05 21 1 0.02 -0.04 0.05 -0.04 -0.08 0.08 0.42 0.35 -0.30 22 1 0.02 -0.05 -0.03 -0.02 -0.11 -0.06 0.35 0.45 0.26 43 44 45 A A A Frequencies -- 1447.7999 1461.2011 1472.8680 Red. masses -- 1.7690 1.1073 1.0431 Frc consts -- 2.1847 1.3929 1.3332 IR Inten -- 21.1810 34.9158 13.9748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 -0.00 -0.05 0.01 -0.01 0.01 -0.01 -0.05 2 6 0.01 0.01 -0.00 -0.01 -0.02 0.00 0.00 -0.00 -0.02 3 7 0.03 0.05 -0.01 -0.02 -0.01 0.00 -0.00 0.00 0.00 4 6 -0.07 -0.09 0.02 0.02 -0.00 0.00 -0.00 0.00 0.00 5 6 -0.02 -0.03 0.00 0.02 0.03 -0.01 -0.00 -0.00 0.00 6 6 -0.03 0.07 -0.02 0.00 -0.02 0.01 -0.00 0.00 -0.00 7 6 0.12 -0.09 0.03 -0.02 0.01 -0.00 0.00 0.00 0.00 8 6 -0.10 -0.07 0.02 0.02 0.02 -0.01 -0.00 -0.00 0.00 9 6 0.04 0.04 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 10 1 -0.01 0.04 -0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 11 7 0.03 0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 8 -0.02 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 13 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.26 0.49 -0.13 -0.05 -0.09 0.02 0.00 0.00 -0.00 15 1 -0.28 0.58 -0.16 0.04 -0.10 0.03 -0.00 0.00 -0.00 16 1 0.10 0.08 -0.01 -0.08 -0.03 0.00 0.00 0.00 0.00 17 1 0.09 0.14 -0.03 -0.05 -0.07 0.01 0.00 0.00 -0.00 18 1 0.17 0.06 0.02 0.05 -0.00 0.01 0.01 -0.00 -0.02 19 8 0.00 -0.00 0.00 -0.00 0.03 -0.00 -0.00 0.00 0.00 20 1 0.04 0.14 -0.02 0.17 0.48 -0.05 -0.09 0.12 0.70 21 1 0.09 -0.10 0.13 0.27 -0.32 0.42 0.48 -0.00 0.11 22 1 0.12 -0.13 -0.06 0.34 -0.43 -0.21 -0.50 0.03 -0.01 46 47 48 A A A Frequencies -- 1507.1864 1552.0738 1571.5312 Red. masses -- 3.2245 2.6046 3.0297 Frc consts -- 4.3157 3.6967 4.4086 IR Inten -- 316.8663 500.2468 210.2244 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 0.01 -0.00 0.00 0.01 0.00 0.00 2 6 0.05 0.02 0.00 0.04 -0.06 0.01 0.01 -0.02 0.01 3 7 0.01 0.06 -0.01 -0.21 -0.06 -0.01 -0.05 0.05 -0.02 4 6 -0.14 -0.20 0.04 0.20 0.04 0.01 0.05 -0.14 0.04 5 6 0.15 0.23 -0.04 0.05 0.01 0.00 -0.19 -0.01 -0.01 6 6 -0.04 -0.07 0.01 -0.15 -0.02 -0.01 0.29 0.02 0.02 7 6 -0.01 -0.11 0.03 0.05 -0.03 0.01 -0.10 0.09 -0.03 8 6 0.03 0.14 -0.03 -0.01 0.02 -0.01 0.02 -0.08 0.02 9 6 0.02 0.00 0.00 -0.04 -0.01 -0.00 -0.02 0.03 -0.01 10 1 -0.09 0.08 0.01 0.02 0.04 0.02 -0.05 -0.00 -0.01 11 7 0.06 -0.03 -0.06 0.06 0.02 -0.02 0.04 0.01 -0.02 12 8 -0.06 0.02 0.04 -0.03 0.01 0.02 -0.02 0.01 0.01 13 8 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.02 -0.01 0.00 14 1 -0.16 -0.13 0.02 0.02 0.06 -0.02 0.05 -0.04 0.02 15 1 -0.06 -0.04 0.01 0.04 0.01 0.00 -0.04 -0.02 -0.00 16 1 -0.27 -0.08 0.00 0.24 -0.03 0.03 -0.52 0.04 -0.06 17 1 -0.37 -0.54 0.09 0.17 0.19 -0.04 -0.10 0.18 -0.05 18 1 0.40 0.07 0.05 0.83 0.02 0.12 0.68 0.11 0.07 19 8 -0.01 -0.01 0.00 -0.02 0.05 -0.01 -0.00 0.02 -0.00 20 1 -0.06 -0.13 0.02 -0.02 -0.08 0.01 -0.02 -0.06 0.01 21 1 -0.06 0.08 -0.11 -0.04 0.06 -0.07 -0.03 0.03 -0.03 22 1 -0.08 0.11 0.06 -0.04 0.07 0.04 -0.04 0.04 0.01 49 50 51 A A A Frequencies -- 1651.4457 1679.2812 1847.2294 Red. masses -- 6.9650 5.3248 9.5213 Frc consts -- 11.1918 8.8471 19.1420 IR Inten -- 199.5936 55.9441 145.5355 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 -0.02 -0.06 0.01 2 6 -0.03 0.02 -0.01 0.01 0.02 -0.00 -0.01 0.68 -0.12 3 7 0.06 -0.02 0.01 0.01 0.02 -0.00 -0.12 -0.06 -0.00 4 6 0.00 0.09 -0.01 -0.05 -0.11 0.02 0.07 0.06 -0.01 5 6 -0.01 -0.04 0.01 0.13 0.15 -0.03 -0.02 -0.02 0.00 6 6 0.00 -0.00 0.00 -0.14 -0.11 0.02 0.02 -0.00 0.00 7 6 -0.02 0.07 -0.02 -0.02 0.38 -0.09 -0.00 -0.00 0.00 8 6 0.01 -0.07 0.01 -0.07 -0.37 0.09 0.00 0.01 -0.00 9 6 -0.04 -0.03 0.01 0.03 0.06 -0.01 -0.01 -0.01 0.00 10 1 0.07 0.19 0.06 0.06 -0.02 -0.01 0.01 -0.00 0.00 11 7 0.48 0.07 -0.23 -0.03 0.01 0.02 -0.00 -0.00 0.00 12 8 -0.24 0.06 0.15 0.02 -0.01 -0.01 0.00 0.00 -0.00 13 8 -0.16 -0.11 0.04 0.01 0.00 -0.00 0.00 0.00 -0.00 14 1 0.05 -0.04 0.01 0.37 0.21 -0.04 -0.02 -0.01 0.00 15 1 0.08 -0.07 0.03 0.40 -0.22 0.07 -0.00 -0.00 0.00 16 1 0.06 -0.00 0.01 0.33 -0.14 0.07 -0.02 -0.00 -0.00 17 1 0.03 0.00 0.01 -0.10 -0.22 0.05 -0.04 -0.06 0.02 18 1 -0.69 -0.09 -0.01 0.13 0.03 0.01 0.45 -0.01 0.06 19 8 0.01 -0.02 0.01 -0.00 -0.01 0.00 0.07 -0.43 0.08 20 1 0.01 0.02 -0.01 -0.01 -0.01 0.00 0.07 0.17 -0.02 21 1 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.05 -0.12 0.08 22 1 0.01 -0.02 -0.01 -0.00 -0.00 0.00 -0.04 -0.14 -0.05 52 53 54 A A A Frequencies -- 3002.4207 3034.3695 3090.0751 Red. masses -- 1.0796 1.0392 1.0997 Frc consts -- 5.7341 5.6373 6.1866 IR Inten -- 25.1304 12.6375 0.0198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.01 0.05 -0.01 0.01 -0.02 -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 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 8 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 9 6 0.01 0.02 -0.08 0.00 0.00 -0.00 -0.00 0.00 0.00 10 1 -0.09 -0.24 0.96 -0.00 -0.00 0.01 0.00 -0.00 -0.00 11 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 8 -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 1 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 15 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 17 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 18 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 -0.31 0.14 -0.06 0.00 -0.00 -0.02 21 1 -0.00 0.00 0.00 0.14 -0.46 -0.46 -0.14 0.50 0.47 22 1 0.00 0.00 -0.01 0.01 -0.28 0.60 0.01 -0.32 0.63 55 56 57 A A A Frequencies -- 3162.4001 3183.7312 3202.2296 Red. masses -- 1.1006 1.0917 1.0894 Frc consts -- 6.4852 6.5195 6.5816 IR Inten -- 0.9124 1.8420 4.4276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 -0.02 -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 -0.00 0.01 -0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 -0.00 -0.08 0.02 0.00 -0.02 0.00 7 6 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.06 -0.03 0.00 8 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 -0.02 0.01 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 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 12 8 -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 1 -0.00 0.00 -0.00 0.05 -0.03 0.01 -0.49 0.29 -0.09 15 1 0.00 0.00 -0.00 -0.19 -0.11 0.02 0.67 0.40 -0.05 16 1 -0.00 -0.00 0.00 0.03 0.94 -0.24 0.00 0.20 -0.05 17 1 0.00 -0.00 0.00 0.06 -0.04 0.02 0.02 -0.01 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 0.86 -0.36 0.16 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 1 0.04 -0.15 -0.16 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 1 -0.01 -0.09 0.21 0.00 -0.00 0.00 -0.00 0.00 -0.00 58 59 60 A A A Frequencies -- 3215.1964 3247.5729 3432.7144 Red. masses -- 1.0983 1.0930 1.0782 Frc consts -- 6.6897 6.7917 7.4859 IR Inten -- 10.5095 29.7395 168.2921 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 0.01 -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 -0.00 0.00 -0.00 -0.07 0.04 -0.02 0.00 0.00 -0.00 6 6 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 7 6 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 8 6 -0.06 0.04 -0.01 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 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 7 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 12 8 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 1 0.68 -0.42 0.13 -0.01 0.01 -0.00 -0.00 0.00 0.00 15 1 0.49 0.29 -0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 16 1 -0.00 0.08 -0.02 -0.00 -0.07 0.02 -0.00 -0.00 0.00 17 1 0.02 -0.01 0.00 0.83 -0.51 0.21 0.00 -0.00 0.00 18 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 0.98 -0.19 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 7 and mass 14.00307 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 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 -- 1581.182273 2744.475504 4165.580875 X 0.997553 0.069860 0.002691 Y -0.069829 0.997507 -0.010204 Z -0.003397 0.009991 0.999944 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05478 0.03156 0.02079 Rotational constants (GHZ): 1.14139 0.65759 0.43325 Zero-point vibrational energy 440662.1 (Joules/Mol) 105.32076 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.97 73.62 97.42 136.33 153.23 (Kelvin) 220.56 300.91 362.93 444.62 465.34 522.30 616.18 632.58 758.91 783.79 834.89 887.56 918.80 956.33 1074.01 1144.35 1163.94 1180.90 1238.54 1264.96 1313.85 1386.91 1427.40 1456.09 1465.49 1510.28 1525.77 1556.34 1654.67 1722.33 1726.09 1744.18 1812.48 1898.42 1947.37 2010.95 2021.38 2083.06 2102.34 2119.13 2168.51 2233.09 2261.08 2376.06 2416.11 2657.75 4319.81 4365.78 4445.93 4549.99 4580.68 4607.29 4625.95 4672.53 4938.91 Zero-point correction= 0.167839 (Hartree/Particle) Thermal correction to Energy= 0.179862 Thermal correction to Enthalpy= 0.180807 Thermal correction to Gibbs Free Energy= 0.128219 Sum of electronic and zero-point Energies= -645.100396 Sum of electronic and thermal Energies= -645.088373 Sum of electronic and thermal Enthalpies= -645.087429 Sum of electronic and thermal Free Energies= -645.140016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 112.865 43.889 110.680 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.488 Rotational 0.889 2.981 31.270 Vibrational 111.088 37.927 37.922 Vibration 1 0.595 1.980 5.113 Vibration 2 0.595 1.977 4.772 Vibration 3 0.598 1.970 4.219 Vibration 4 0.603 1.953 3.559 Vibration 5 0.605 1.944 3.332 Vibration 6 0.619 1.899 2.631 Vibration 7 0.642 1.827 2.051 Vibration 8 0.664 1.759 1.715 Vibration 9 0.698 1.657 1.368 Vibration 10 0.708 1.629 1.293 Vibration 11 0.737 1.548 1.109 Vibration 12 0.790 1.409 0.864 Vibration 13 0.800 1.384 0.828 Vibration 14 0.882 1.189 0.593 Vibration 15 0.900 1.151 0.555 Vibration 16 0.937 1.074 0.485 Vibration 17 0.977 0.996 0.422 Q Log10(Q) Ln(Q) Total Bot 0.105525D-58 -58.976644 -135.798741 Total V=0 0.167499D+19 18.224012 41.962338 Vib (Bot) 0.724036D-73 -73.140240 -168.411627 Vib (Bot) 1 0.480275D+01 0.681490 1.569188 Vib (Bot) 2 0.403937D+01 0.606314 1.396088 Vib (Bot) 3 0.304677D+01 0.483839 1.114082 Vib (Bot) 4 0.216808D+01 0.336076 0.773844 Vib (Bot) 5 0.192453D+01 0.284325 0.654683 Vib (Bot) 6 0.132147D+01 0.121057 0.278745 Vib (Bot) 7 0.949979D+00 -0.022286 -0.051315 Vib (Bot) 8 0.772905D+00 -0.111874 -0.257600 Vib (Bot) 9 0.612245D+00 -0.213075 -0.490623 Vib (Bot) 10 0.580026D+00 -0.236553 -0.544682 Vib (Bot) 11 0.503895D+00 -0.297660 -0.685387 Vib (Bot) 12 0.407397D+00 -0.389982 -0.897967 Vib (Bot) 13 0.393294D+00 -0.405283 -0.933198 Vib (Bot) 14 0.303916D+00 -0.517247 -1.191004 Vib (Bot) 15 0.289519D+00 -0.538322 -1.239533 Vib (Bot) 16 0.262530D+00 -0.580822 -1.337391 Vib (Bot) 17 0.237840D+00 -0.623716 -1.436159 Vib (V=0) 0.114925D+05 4.060416 9.349452 Vib (V=0) 1 0.532870D+01 0.726622 1.673108 Vib (V=0) 2 0.457020D+01 0.659935 1.519556 Vib (V=0) 3 0.358752D+01 0.554795 1.277462 Vib (V=0) 4 0.272499D+01 0.435365 1.002465 Vib (V=0) 5 0.248842D+01 0.395924 0.911649 Vib (V=0) 6 0.191290D+01 0.281692 0.648620 Vib (V=0) 7 0.157353D+01 0.196874 0.453320 Vib (V=0) 8 0.142053D+01 0.152451 0.351032 Vib (V=0) 9 0.129047D+01 0.110748 0.255007 Vib (V=0) 10 0.126579D+01 0.102361 0.235694 Vib (V=0) 11 0.120987D+01 0.082737 0.190510 Vib (V=0) 12 0.114496D+01 0.058790 0.135369 Vib (V=0) 13 0.113614D+01 0.055434 0.127641 Vib (V=0) 14 0.108512D+01 0.035478 0.081690 Vib (V=0) 15 0.107777D+01 0.032527 0.074897 Vib (V=0) 16 0.106473D+01 0.027240 0.062723 Vib (V=0) 17 0.105369D+01 0.022711 0.052294 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.957618D+08 7.981192 18.377375 Rotational 0.152196D+07 6.182404 14.235511 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011844 -0.000000723 -0.000000718 2 6 0.000097135 0.000001777 0.000021781 3 7 -0.000025014 0.000013263 -0.000030181 4 6 0.000016796 -0.000008064 0.000009511 5 6 -0.000022274 -0.000002339 0.000007949 6 6 0.000005364 0.000007858 -0.000012104 7 6 0.000020790 0.000005644 0.000013048 8 6 -0.000023769 0.000008516 0.000005896 9 6 -0.000015006 -0.000030106 -0.000004839 10 1 -0.000004586 0.000003349 0.000001903 11 7 0.000051282 0.000043069 0.000049896 12 8 -0.000028433 -0.000027111 -0.000032339 13 8 -0.000004261 -0.000000617 -0.000021496 14 1 0.000007100 -0.000004592 -0.000004084 15 1 -0.000001671 -0.000002568 -0.000002098 16 1 -0.000001597 -0.000003034 0.000000219 17 1 0.000002054 0.000001159 0.000000103 18 1 -0.000025003 -0.000002951 -0.000003746 19 8 -0.000040001 -0.000002557 0.000005329 20 1 0.000001234 -0.000000072 0.000000952 21 1 0.000001666 0.000000895 -0.000002300 22 1 0.000000037 -0.000000796 -0.000002682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097135 RMS 0.000020586 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053549 RMS 0.000010059 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 --- 0.00071 0.00202 0.00301 0.00495 0.00818 Eigenvalues --- 0.00973 0.01286 0.01777 0.02038 0.02180 Eigenvalues --- 0.02400 0.02691 0.03118 0.03607 0.03645 Eigenvalues --- 0.05166 0.05386 0.05478 0.05624 0.07680 Eigenvalues --- 0.11267 0.11410 0.12232 0.12451 0.12519 Eigenvalues --- 0.12763 0.12951 0.13837 0.14089 0.15950 Eigenvalues --- 0.17078 0.17849 0.18933 0.19341 0.20552 Eigenvalues --- 0.23535 0.24546 0.26795 0.29011 0.31037 Eigenvalues --- 0.32136 0.32590 0.33289 0.33815 0.35138 Eigenvalues --- 0.35220 0.35351 0.35781 0.36238 0.36518 Eigenvalues --- 0.37392 0.40652 0.44160 0.47697 0.52808 Eigenvalues --- 0.55787 0.60717 0.68938 0.80051 0.89768 Angle between quadratic step and forces= 73.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034796 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83029 0.00000 0.00000 0.00003 0.00003 2.83032 R2 2.05335 -0.00000 0.00000 -0.00001 -0.00001 2.05335 R3 2.06700 0.00000 0.00000 0.00000 0.00000 2.06700 R4 2.06692 0.00000 0.00000 0.00001 0.00001 2.06693 R5 2.76583 -0.00005 0.00000 -0.00034 -0.00034 2.76549 R6 2.25657 0.00004 0.00000 0.00009 0.00009 2.25666 R7 2.51239 0.00001 0.00000 0.00005 0.00005 2.51244 R8 1.92906 -0.00002 0.00000 -0.00005 -0.00005 1.92900 R9 2.66518 0.00001 0.00000 0.00002 0.00002 2.66520 R10 2.88026 -0.00001 0.00000 -0.00008 -0.00008 2.88018 R11 2.58907 0.00000 0.00000 0.00001 0.00001 2.58908 R12 2.03692 -0.00000 0.00000 -0.00000 -0.00000 2.03691 R13 2.71280 0.00001 0.00000 0.00003 0.00003 2.71283 R14 2.04935 0.00000 0.00000 0.00001 0.00001 2.04936 R15 2.53242 -0.00001 0.00000 -0.00002 -0.00002 2.53240 R16 2.04454 -0.00000 0.00000 -0.00001 -0.00001 2.04454 R17 2.81239 0.00000 0.00000 -0.00000 -0.00000 2.81239 R18 2.04424 0.00000 0.00000 0.00002 0.00002 2.04425 R19 2.07863 -0.00001 0.00000 -0.00004 -0.00004 2.07859 R20 2.94613 0.00002 0.00000 0.00021 0.00021 2.94633 R21 2.27436 -0.00005 0.00000 -0.00009 -0.00009 2.27428 R22 2.31298 0.00002 0.00000 0.00003 0.00003 2.31301 A1 1.89923 -0.00000 0.00000 -0.00003 -0.00003 1.89920 A2 1.92868 0.00000 0.00000 0.00007 0.00007 1.92875 A3 1.92982 0.00000 0.00000 0.00000 0.00000 1.92982 A4 1.91306 -0.00000 0.00000 0.00001 0.00001 1.91307 A5 1.91208 -0.00000 0.00000 -0.00004 -0.00004 1.91204 A6 1.88092 -0.00000 0.00000 -0.00002 -0.00002 1.88090 A7 1.96204 0.00001 0.00000 0.00011 0.00011 1.96215 A8 2.21428 -0.00002 0.00000 -0.00017 -0.00017 2.21410 A9 2.10685 0.00001 0.00000 0.00007 0.00007 2.10692 A10 2.24577 0.00001 0.00000 0.00004 0.00004 2.24581 A11 2.02400 -0.00002 0.00000 -0.00012 -0.00012 2.02388 A12 2.01099 0.00001 0.00000 0.00010 0.00010 2.01109 A13 2.17183 0.00000 0.00000 -0.00001 -0.00001 2.17182 A14 2.04968 -0.00000 0.00000 -0.00002 -0.00002 2.04966 A15 2.06055 -0.00000 0.00000 0.00003 0.00003 2.06058 A16 2.09672 -0.00001 0.00000 -0.00005 -0.00005 2.09666 A17 2.07541 0.00000 0.00000 0.00001 0.00001 2.07542 A18 2.11087 0.00000 0.00000 0.00004 0.00004 2.11091 A19 2.16121 0.00001 0.00000 0.00005 0.00005 2.16126 A20 2.05910 -0.00000 0.00000 -0.00003 -0.00003 2.05907 A21 2.06267 -0.00000 0.00000 -0.00002 -0.00002 2.06265 A22 2.08992 -0.00001 0.00000 -0.00006 -0.00006 2.08986 A23 2.08357 0.00000 0.00000 -0.00000 -0.00000 2.08357 A24 2.10942 0.00001 0.00000 0.00006 0.00006 2.10949 A25 2.11190 0.00001 0.00000 0.00003 0.00003 2.11193 A26 2.13290 0.00000 0.00000 0.00003 0.00003 2.13293 A27 2.03753 -0.00001 0.00000 -0.00007 -0.00007 2.03746 A28 2.03711 0.00000 0.00000 0.00001 0.00001 2.03711 A29 1.85263 -0.00000 0.00000 0.00009 0.00009 1.85272 A30 1.95818 0.00000 0.00000 -0.00010 -0.00010 1.95808 A31 1.87325 0.00000 0.00000 0.00007 0.00007 1.87332 A32 1.93430 -0.00001 0.00000 -0.00008 -0.00008 1.93422 A33 1.78655 0.00000 0.00000 0.00003 0.00003 1.78658 A34 2.05021 0.00000 0.00000 0.00002 0.00002 2.05024 A35 2.02069 -0.00001 0.00000 -0.00007 -0.00007 2.02062 A36 2.21193 0.00000 0.00000 0.00005 0.00005 2.21198 D1 3.13626 0.00000 0.00000 0.00043 0.00043 3.13669 D2 0.00050 -0.00000 0.00000 0.00042 0.00042 0.00093 D3 -1.04558 0.00000 0.00000 0.00047 0.00047 -1.04511 D4 2.10185 -0.00000 0.00000 0.00046 0.00046 2.10231 D5 1.03543 0.00000 0.00000 0.00049 0.00049 1.03593 D6 -2.10033 0.00000 0.00000 0.00049 0.00049 -2.09984 D7 3.06955 0.00000 0.00000 0.00050 0.00050 3.07005 D8 0.00711 -0.00000 0.00000 0.00020 0.00020 0.00731 D9 -0.07747 0.00000 0.00000 0.00051 0.00051 -0.07696 D10 -3.13991 0.00000 0.00000 0.00020 0.00020 -3.13971 D11 0.00151 -0.00000 0.00000 -0.00023 -0.00023 0.00128 D12 3.09087 -0.00000 0.00000 -0.00015 -0.00015 3.09072 D13 3.06444 -0.00000 0.00000 0.00007 0.00007 3.06451 D14 -0.12939 0.00000 0.00000 0.00015 0.00015 -0.12924 D15 -3.12853 0.00000 0.00000 0.00010 0.00010 -3.12843 D16 -0.00791 0.00000 0.00000 0.00008 0.00008 -0.00782 D17 0.06560 0.00000 0.00000 0.00002 0.00002 0.06562 D18 -3.09697 0.00000 0.00000 0.00000 0.00000 -3.09696 D19 3.05539 -0.00000 0.00000 -0.00005 -0.00005 3.05534 D20 -1.14158 -0.00000 0.00000 0.00012 0.00012 -1.14146 D21 0.79625 0.00000 0.00000 0.00016 0.00016 0.79640 D22 -0.13502 -0.00000 0.00000 0.00003 0.00003 -0.13499 D23 1.95120 -0.00000 0.00000 0.00019 0.00019 1.95139 D24 -2.39416 0.00000 0.00000 0.00023 0.00023 -2.39393 D25 0.00317 -0.00000 0.00000 -0.00003 -0.00003 0.00314 D26 3.12197 0.00000 0.00000 0.00008 0.00008 3.12205 D27 -3.11702 0.00000 0.00000 -0.00001 -0.00001 -3.11703 D28 0.00178 0.00000 0.00000 0.00010 0.00010 0.00188 D29 0.00300 -0.00000 0.00000 -0.00003 -0.00003 0.00297 D30 3.11976 0.00000 0.00000 0.00011 0.00011 3.11987 D31 -3.11576 -0.00000 0.00000 -0.00013 -0.00013 -3.11589 D32 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D33 -0.08123 -0.00000 0.00000 0.00008 0.00008 -0.08115 D34 3.10623 0.00000 0.00000 0.00019 0.00019 3.10643 D35 3.08557 -0.00000 0.00000 -0.00005 -0.00005 3.08552 D36 -0.01015 0.00000 0.00000 0.00006 0.00006 -0.01009 D37 0.14524 0.00000 0.00000 -0.00008 -0.00008 0.14516 D38 -1.92989 0.00000 0.00000 -0.00025 -0.00025 -1.93014 D39 2.41569 0.00000 0.00000 -0.00029 -0.00029 2.41540 D40 -3.03982 -0.00000 0.00000 -0.00018 -0.00018 -3.04000 D41 1.16824 -0.00000 0.00000 -0.00036 -0.00036 1.16788 D42 -0.76936 -0.00000 0.00000 -0.00039 -0.00039 -0.76976 D43 2.20716 -0.00001 0.00000 -0.00062 -0.00062 2.20653 D44 -0.96106 0.00000 0.00000 -0.00045 -0.00045 -0.96151 D45 -0.10423 -0.00001 0.00000 -0.00048 -0.00048 -0.10471 D46 3.01074 0.00000 0.00000 -0.00031 -0.00031 3.01044 D47 -2.09707 -0.00001 0.00000 -0.00054 -0.00054 -2.09761 D48 1.01790 0.00000 0.00000 -0.00037 -0.00037 1.01753 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001390 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-3.064382D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4977 -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) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4636 -DE/DX = -0.0001 ! ! R6 R(2,19) 1.1941 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3295 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0208 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4104 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5242 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3701 -DE/DX = 0.0 ! ! R12 R(5,17) 1.0779 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4356 -DE/DX = 0.0 ! ! R14 R(6,16) 1.0845 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3401 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0819 -DE/DX = 0.0 ! ! R17 R(8,9) 1.4883 -DE/DX = 0.0 ! ! R18 R(8,14) 1.0818 -DE/DX = 0.0 ! ! R19 R(9,10) 1.1 -DE/DX = 0.0 ! ! R20 R(9,11) 1.559 -DE/DX = 0.0 ! ! R21 R(11,12) 1.2035 -DE/DX = 0.0 ! ! R22 R(11,13) 1.224 -DE/DX = 0.0 ! ! A1 A(2,1,20) 108.8177 -DE/DX = 0.0 ! ! A2 A(2,1,21) 110.5053 -DE/DX = 0.0 ! ! A3 A(2,1,22) 110.5705 -DE/DX = 0.0 ! ! A4 A(20,1,21) 109.6104 -DE/DX = 0.0 ! ! A5 A(20,1,22) 109.554 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.7689 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.4168 -DE/DX = 0.0 ! ! A8 A(1,2,19) 126.8687 -DE/DX = 0.0 ! ! A9 A(3,2,19) 120.7136 -DE/DX = 0.0 ! ! A10 A(2,3,4) 128.673 -DE/DX = 0.0 ! ! A11 A(2,3,18) 115.9666 -DE/DX = 0.0 ! ! A12 A(4,3,18) 115.2211 -DE/DX = 0.0 ! ! A13 A(3,4,5) 124.4366 -DE/DX = 0.0 ! ! A14 A(3,4,9) 117.4379 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.0606 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.133 -DE/DX = 0.0 ! ! A17 A(4,5,17) 118.9121 -DE/DX = 0.0 ! ! A18 A(6,5,17) 120.9438 -DE/DX = 0.0 ! ! A19 A(5,6,7) 123.828 -DE/DX = 0.0 ! ! A20 A(5,6,16) 117.9776 -DE/DX = 0.0 ! ! A21 A(7,6,16) 118.182 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.7434 -DE/DX = 0.0 ! ! A23 A(6,7,15) 119.38 -DE/DX = 0.0 ! ! A24 A(8,7,15) 120.861 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.003 -DE/DX = 0.0 ! ! A26 A(7,8,14) 122.2062 -DE/DX = 0.0 ! ! A27 A(9,8,14) 116.7418 -DE/DX = 0.0 ! ! A28 A(4,9,8) 116.7175 -DE/DX = 0.0 ! ! A29 A(4,9,10) 106.1481 -DE/DX = 0.0 ! ! A30 A(4,9,11) 112.1952 -DE/DX = 0.0 ! ! A31 A(8,9,10) 107.3294 -DE/DX = 0.0 ! ! A32 A(8,9,11) 110.8272 -DE/DX = 0.0 ! ! A33 A(10,9,11) 102.3617 -DE/DX = 0.0 ! ! A34 A(9,11,12) 117.4686 -DE/DX = 0.0 ! ! A35 A(9,11,13) 115.777 -DE/DX = 0.0 ! ! A36 A(12,11,13) 126.7342 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 179.6947 -DE/DX = 0.0 ! ! D2 D(20,1,2,19) 0.0288 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -59.9072 -DE/DX = 0.0 ! ! D4 D(21,1,2,19) 120.4269 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 59.326 -DE/DX = 0.0 ! ! D6 D(22,1,2,19) -120.3399 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 175.8722 -DE/DX = 0.0 ! ! D8 D(1,2,3,18) 0.4076 -DE/DX = 0.0 ! ! D9 D(19,2,3,4) -4.4387 -DE/DX = 0.0 ! ! D10 D(19,2,3,18) -179.9034 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0865 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 177.0938 -DE/DX = 0.0 ! ! D13 D(18,3,4,5) 175.5794 -DE/DX = 0.0 ! ! D14 D(18,3,4,9) -7.4133 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -179.2515 -DE/DX = 0.0 ! ! D16 D(3,4,5,17) -0.453 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 3.7584 -DE/DX = 0.0 ! ! D18 D(9,4,5,17) -177.4431 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) 175.0609 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) -65.4076 -DE/DX = 0.0 ! ! D21 D(3,4,9,11) 45.6217 -DE/DX = 0.0 ! ! D22 D(5,4,9,8) -7.7359 -DE/DX = 0.0 ! ! D23 D(5,4,9,10) 111.7956 -DE/DX = 0.0 ! ! D24 D(5,4,9,11) -137.1752 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) 0.1816 -DE/DX = 0.0 ! ! D26 D(4,5,6,16) 178.876 -DE/DX = 0.0 ! ! D27 D(17,5,6,7) -178.5921 -DE/DX = 0.0 ! ! D28 D(17,5,6,16) 0.1022 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.1718 -DE/DX = 0.0 ! ! D30 D(5,6,7,15) 178.749 -DE/DX = 0.0 ! ! D31 D(16,6,7,8) -178.52 -DE/DX = 0.0 ! ! D32 D(16,6,7,15) 0.0572 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -4.6542 -DE/DX = 0.0 ! ! D34 D(6,7,8,14) 177.9741 -DE/DX = 0.0 ! ! D35 D(15,7,8,9) 176.7901 -DE/DX = 0.0 ! ! D36 D(15,7,8,14) -0.5816 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 8.3216 -DE/DX = 0.0 ! ! D38 D(7,8,9,10) -110.5746 -DE/DX = 0.0 ! ! D39 D(7,8,9,11) 138.4088 -DE/DX = 0.0 ! ! D40 D(14,8,9,4) -174.1686 -DE/DX = 0.0 ! ! D41 D(14,8,9,10) 66.9353 -DE/DX = 0.0 ! ! D42 D(14,8,9,11) -44.0813 -DE/DX = 0.0 ! ! D43 D(4,9,11,12) 126.4607 -DE/DX = 0.0 ! ! D44 D(4,9,11,13) -55.0645 -DE/DX = 0.0 ! ! D45 D(8,9,11,12) -5.9719 -DE/DX = 0.0 ! ! D46 D(8,9,11,13) 172.5028 -DE/DX = 0.0 ! ! D47 D(10,9,11,12) -120.1532 -DE/DX = 0.0 ! ! D48 D(10,9,11,13) 58.3216 -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 0.129371D+01 0.328829D+01 0.109686D+02 x -0.197129D+00 -0.501053D+00 -0.167133D+01 y -0.104222D+01 -0.264907D+01 -0.883634D+01 z 0.740680D+00 0.188262D+01 0.627974D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.121965D+03 0.180734D+02 0.201094D+02 aniso 0.867661D+02 0.128574D+02 0.143058D+02 xx 0.125987D+03 0.186694D+02 0.207725D+02 yx 0.139146D+02 0.206193D+01 0.229421D+01 yy 0.738596D+02 0.109449D+02 0.121778D+02 zx 0.124234D+02 0.184096D+01 0.204834D+01 zy -0.496284D+01 -0.735417D+00 -0.818262D+00 zz 0.166049D+03 0.246060D+02 0.273778D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.30366909 0.20801053 -0.39244500 6 0.25081899 2.21683424 1.60063874 7 2.74915501 3.30957421 2.06328906 6 3.37438245 5.21068076 3.58215962 6 1.64456349 6.56789435 5.08844244 6 2.46871144 8.52113792 6.57467751 6 5.05591024 9.32496535 6.71446208 6 6.81581694 8.14122869 5.33075730 6 6.16854769 5.87695895 3.79333724 1 7.08748468 4.23965055 4.68523061 7 7.48884312 5.98523271 1.16184186 8 8.62928909 7.88187453 0.63756415 8 7.29401380 4.08353528 -0.14026384 1 8.77558332 8.72279250 5.33182915 1 5.55051908 10.91093447 7.90619398 1 1.07695267 9.54218530 7.67935143 1 -0.32810322 6.06518980 5.01842926 1 4.19122549 2.60292145 0.99448804 8 -1.55051180 2.92752213 2.75919802 1 -1.59626055 -0.53083849 -0.63868058 1 0.98418534 0.98302657 -2.18373504 1 1.57662461 -1.32542742 0.15556620 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.129371D+01 0.328829D+01 0.109686D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.129371D+01 0.328829D+01 0.109686D+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 0.121965D+03 0.180734D+02 0.201094D+02 aniso 0.867661D+02 0.128574D+02 0.143058D+02 xx 0.128308D+03 0.190132D+02 0.211551D+02 yx 0.250244D+02 0.370823D+01 0.412596D+01 yy 0.126474D+03 0.187415D+02 0.208527D+02 zx -0.311166D+01 -0.461101D+00 -0.513044D+00 zy 0.422422D+02 0.625965D+01 0.696480D+01 zz 0.111115D+03 0.164655D+02 0.183203D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\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) ortho nitration arenium acetanilide 2\ \1,1\C,0.1813736234,0.2194036497,-0.0057349266\C,-0.0898708568,-0.0037 812262,1.4502173504\N,1.1302270927,0.0353849805,2.2576773414\C,1.25519 48,-0.047125546,3.578714218\C,0.1758085363,-0.196016701,4.4741764366\C 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IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 1 hours 48 minutes 0.4 seconds. Elapsed time: 0 days 0 hours 6 minutes 47.5 seconds. File lengths (MBytes): RWF= 313 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Mon May 4 20:17:20 2026.