Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557219/Gau-24416.inp" -scrdir="/scratch/webmo-13362/557219/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 24417. 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 21-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,Solvent=Wat er) Geom=Connectivity FREQ ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=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; ---------------------------------------------------- C9H9N3 N-benzyl triazole in water constrained TS opt ---------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 N 4 B4 3 A3 2 D2 0 N 2 B5 3 A4 4 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 4 A6 5 D5 0 C 1 B8 2 A7 3 D6 0 C 9 B9 1 A8 2 D7 0 C 10 B10 9 A9 1 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 9 B13 10 A12 11 D11 0 H 14 B14 9 A13 10 D12 0 H 13 B15 14 A14 9 D13 0 H 12 B16 13 A15 14 D14 0 H 11 B17 12 A16 13 D15 0 H 10 B18 9 A17 14 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.4706 B2 1.83029 B3 1.28837 B4 1.9 B5 1.28832 B6 1.07615 B7 1.07611 B8 1.51332 B9 1.4006 B10 1.39593 B11 1.39712 B12 1.39712 B13 1.4006 B14 1.0874 B15 1.08663 B16 1.08653 B17 1.08663 B18 1.0874 B19 1.09546 B20 1.09546 A1 127.69446 A2 102.96256 A3 105.64434 A4 106.27403 A5 139.67472 A6 145.93069 A7 113.57986 A8 120.43135 A9 120.47371 A10 120.06294 A11 119.79041 A12 119.13595 A13 119.61043 A14 119.78015 A15 120.10442 A16 120.15631 A17 119.61043 A18 107.48805 A19 107.48805 D1 180. D2 0. D3 0. D4 -180. D5 -180. D6 -180. D7 90.21405 D8 179.77805 D9 -0.06196 D10 -0.07909 D11 0.20064 D12 179.63754 D13 179.77913 D14 179.7657 D15 179.63701 D16 -179.63754 D17 -57.75382 D18 57.75382 Add virtual bond connecting atoms C3 and N2 Dist= 3.46D+00. Add virtual bond connecting atoms C4 and N5 Dist= 3.59D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4706 estimate D2E/DX2 ! ! R2 R(1,9) 1.5133 estimate D2E/DX2 ! ! R3 R(1,20) 1.0955 estimate D2E/DX2 ! ! R4 R(1,21) 1.0955 estimate D2E/DX2 ! ! R5 R(2,3) 1.8303 estimate D2E/DX2 ! ! R6 R(2,6) 1.2883 estimate D2E/DX2 ! ! R7 R(3,4) 1.2884 estimate D2E/DX2 ! ! R8 R(3,8) 1.0761 estimate D2E/DX2 ! ! R9 R(4,5) 1.9 estimate D2E/DX2 ! ! R10 R(4,7) 1.0761 estimate D2E/DX2 ! ! R11 R(5,6) 1.2337 estimate D2E/DX2 ! ! R12 R(9,10) 1.4006 estimate D2E/DX2 ! ! R13 R(9,14) 1.4006 estimate D2E/DX2 ! ! R14 R(10,11) 1.3959 estimate D2E/DX2 ! ! R15 R(10,19) 1.0874 estimate D2E/DX2 ! ! R16 R(11,12) 1.3971 estimate D2E/DX2 ! ! R17 R(11,18) 1.0866 estimate D2E/DX2 ! ! R18 R(12,13) 1.3971 estimate D2E/DX2 ! ! R19 R(12,17) 1.0865 estimate D2E/DX2 ! ! R20 R(13,14) 1.3959 estimate D2E/DX2 ! ! R21 R(13,16) 1.0866 estimate D2E/DX2 ! ! R22 R(14,15) 1.0874 estimate D2E/DX2 ! ! A1 A(2,1,9) 113.5799 estimate D2E/DX2 ! ! A2 A(2,1,20) 107.488 estimate D2E/DX2 ! ! A3 A(2,1,21) 107.488 estimate D2E/DX2 ! ! A4 A(9,1,20) 110.2548 estimate D2E/DX2 ! ! A5 A(9,1,21) 110.2548 estimate D2E/DX2 ! ! A6 A(20,1,21) 107.5441 estimate D2E/DX2 ! ! A7 A(1,2,3) 127.6945 estimate D2E/DX2 ! ! A8 A(1,2,6) 126.0315 estimate D2E/DX2 ! ! A9 A(3,2,6) 106.274 estimate D2E/DX2 ! ! A10 A(2,3,4) 102.9626 estimate D2E/DX2 ! ! A11 A(2,3,8) 111.1067 estimate D2E/DX2 ! ! A12 A(4,3,8) 145.9307 estimate D2E/DX2 ! ! A13 A(3,4,5) 105.6443 estimate D2E/DX2 ! ! A14 A(3,4,7) 139.6747 estimate D2E/DX2 ! ! A15 A(5,4,7) 114.6809 estimate D2E/DX2 ! ! A16 A(4,5,6) 102.5715 estimate D2E/DX2 ! ! A17 A(2,6,5) 122.5475 estimate D2E/DX2 ! ! A18 A(1,9,10) 120.4313 estimate D2E/DX2 ! ! A19 A(1,9,14) 120.4313 estimate D2E/DX2 ! ! A20 A(10,9,14) 119.1359 estimate D2E/DX2 ! ! A21 A(9,10,11) 120.4737 estimate D2E/DX2 ! ! A22 A(9,10,19) 119.6104 estimate D2E/DX2 ! ! A23 A(11,10,19) 119.9157 estimate D2E/DX2 ! ! A24 A(10,11,12) 120.0629 estimate D2E/DX2 ! ! A25 A(10,11,18) 119.7801 estimate D2E/DX2 ! ! A26 A(12,11,18) 120.1563 estimate D2E/DX2 ! ! A27 A(11,12,13) 119.7904 estimate D2E/DX2 ! ! A28 A(11,12,17) 120.1044 estimate D2E/DX2 ! ! A29 A(13,12,17) 120.1044 estimate D2E/DX2 ! ! A30 A(12,13,14) 120.0629 estimate D2E/DX2 ! ! A31 A(12,13,16) 120.1563 estimate D2E/DX2 ! ! A32 A(14,13,16) 119.7801 estimate D2E/DX2 ! ! A33 A(9,14,13) 120.4737 estimate D2E/DX2 ! ! A34 A(9,14,15) 119.6104 estimate D2E/DX2 ! ! A35 A(13,14,15) 119.9157 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(9,1,2,6) 0.0 estimate D2E/DX2 ! ! D3 D(20,1,2,3) -57.7538 estimate D2E/DX2 ! ! D4 D(20,1,2,6) 122.2462 estimate D2E/DX2 ! ! D5 D(21,1,2,3) 57.7538 estimate D2E/DX2 ! ! D6 D(21,1,2,6) -122.2462 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 90.214 estimate D2E/DX2 ! ! D8 D(2,1,9,14) -90.214 estimate D2E/DX2 ! ! D9 D(20,1,9,10) -30.4871 estimate D2E/DX2 ! ! D10 D(20,1,9,14) 149.0848 estimate D2E/DX2 ! ! D11 D(21,1,9,10) -149.0848 estimate D2E/DX2 ! ! D12 D(21,1,9,14) 30.4871 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D14 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D15 D(6,2,3,4) 0.0 estimate D2E/DX2 ! ! D16 D(6,2,3,8) 180.0 estimate D2E/DX2 ! ! D17 D(1,2,6,5) -180.0 estimate D2E/DX2 ! ! D18 D(3,2,6,5) 0.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D20 D(2,3,4,7) 180.0 estimate D2E/DX2 ! ! D21 D(8,3,4,5) 180.0 estimate D2E/DX2 ! ! D22 D(8,3,4,7) 0.0 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D24 D(7,4,5,6) 180.0 estimate D2E/DX2 ! ! D25 D(4,5,6,2) 0.0 estimate D2E/DX2 ! ! D26 D(1,9,10,11) 179.778 estimate D2E/DX2 ! ! D27 D(1,9,10,19) -0.0601 estimate D2E/DX2 ! ! D28 D(14,9,10,11) 0.2006 estimate D2E/DX2 ! ! D29 D(14,9,10,19) -179.6375 estimate D2E/DX2 ! ! D30 D(1,9,14,13) -179.778 estimate D2E/DX2 ! ! D31 D(1,9,14,15) 0.0601 estimate D2E/DX2 ! ! D32 D(10,9,14,13) -0.2006 estimate D2E/DX2 ! ! D33 D(10,9,14,15) 179.6375 estimate D2E/DX2 ! ! D34 D(9,10,11,12) -0.062 estimate D2E/DX2 ! ! D35 D(9,10,11,18) -179.7791 estimate D2E/DX2 ! ! D36 D(19,10,11,12) 179.7757 estimate D2E/DX2 ! ! D37 D(19,10,11,18) 0.0586 estimate D2E/DX2 ! ! D38 D(10,11,12,13) -0.0791 estimate D2E/DX2 ! ! D39 D(10,11,12,17) -179.7657 estimate D2E/DX2 ! ! D40 D(18,11,12,13) 179.637 estimate D2E/DX2 ! ! D41 D(18,11,12,17) -0.0496 estimate D2E/DX2 ! ! D42 D(11,12,13,14) 0.0791 estimate D2E/DX2 ! ! D43 D(11,12,13,16) -179.637 estimate D2E/DX2 ! ! D44 D(17,12,13,14) 179.7657 estimate D2E/DX2 ! ! D45 D(17,12,13,16) 0.0496 estimate D2E/DX2 ! ! D46 D(12,13,14,9) 0.062 estimate D2E/DX2 ! ! D47 D(12,13,14,15) -179.7757 estimate D2E/DX2 ! ! D48 D(16,13,14,9) 179.7791 estimate D2E/DX2 ! ! D49 D(16,13,14,15) -0.0586 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= 126. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.470597 3 6 0 1.448281 0.000000 2.589732 4 6 0 0.909263 0.000000 3.759924 5 7 0 -0.966889 0.000000 3.459831 6 7 0 -1.041859 0.000000 2.228428 7 1 0 1.198540 0.000000 4.796462 8 1 0 2.368762 -0.000000 2.032296 9 6 0 -1.386960 0.000000 -0.605368 10 6 0 -2.035333 1.207640 -0.893286 11 6 0 -3.312837 1.208659 -1.455968 12 6 0 -3.954492 0.000000 -1.737674 13 6 0 -3.312837 -1.208659 -1.455968 14 6 0 -2.035333 -1.207640 -0.893286 15 1 0 -1.536649 -2.149749 -0.678382 16 1 0 -3.803979 -2.152164 -1.678095 17 1 0 -4.947284 0.000000 -2.179153 18 1 0 -3.803979 2.152164 -1.678095 19 1 0 -1.536649 2.149749 -0.678382 20 1 0 0.557478 0.883680 -0.329194 21 1 0 0.557478 -0.883680 -0.329194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.470597 0.000000 3 C 2.967192 1.830295 0.000000 4 C 3.868306 2.463286 1.288367 0.000000 5 N 3.592396 2.211770 2.567122 1.900000 0.000000 6 N 2.459951 1.288323 2.516215 2.480395 1.233684 7 H 4.943940 3.535233 2.220817 1.076146 2.544732 8 H 3.121099 2.434448 1.076114 2.261601 3.628281 9 C 1.513317 2.496655 4.271680 4.932384 4.086845 10 C 2.529611 3.344984 5.072019 5.637500 4.642154 11 C 3.815179 4.582634 6.363709 6.818543 5.579374 12 C 4.319435 5.092250 6.922167 7.340279 5.994984 13 C 3.815179 4.582634 6.363709 6.818543 5.579374 14 C 2.529611 3.344984 5.072019 5.637500 4.642154 15 H 2.728170 3.405998 4.920549 5.504768 4.697964 16 H 4.681674 5.386681 7.101577 7.511226 6.251334 17 H 5.405953 6.147870 7.977814 8.340970 6.902296 18 H 4.681674 5.386681 7.101577 7.511226 6.251334 19 H 2.728170 3.405998 4.920549 5.504768 4.697964 20 H 1.095464 2.081087 3.177193 4.198278 4.178672 21 H 1.095464 2.081087 3.177193 4.198278 4.178672 6 7 8 9 10 6 N 0.000000 7 H 3.407959 0.000000 8 H 3.416255 3.001672 0.000000 9 C 2.854731 5.988704 4.589413 0.000000 10 C 3.491487 6.655040 5.423419 1.400599 0.000000 11 C 4.493659 7.804247 6.775648 2.427629 1.395933 12 C 4.920710 8.321578 7.361807 2.806125 2.419619 13 C 4.493659 7.804247 6.775648 2.427629 2.790542 14 C 3.491487 6.655040 5.423419 1.400599 2.415279 15 H 3.649080 6.486648 5.217416 2.156191 3.401019 16 H 5.246145 8.460313 7.516751 3.409478 3.877153 17 H 5.888898 9.296793 8.441613 3.892648 3.404601 18 H 5.246145 8.460313 7.516751 3.409478 2.153175 19 H 3.649080 6.486648 5.217416 2.156191 1.087401 20 H 3.143279 5.240630 3.104557 2.153602 2.673167 21 H 3.143279 5.240630 3.104557 2.153602 3.378533 11 12 13 14 15 11 C 0.000000 12 C 1.397117 0.000000 13 C 2.417318 1.397117 0.000000 14 C 2.790542 2.419619 1.395933 0.000000 15 H 3.877936 3.404333 2.155258 1.087401 0.000000 16 H 3.403776 2.158243 1.086629 2.153175 2.477947 17 H 2.157607 1.086527 2.157607 3.404601 4.301880 18 H 1.086629 2.158243 3.403776 3.877153 4.964542 19 H 2.155258 3.404333 3.877936 3.401019 4.299498 20 H 4.044079 4.808594 4.541678 3.378533 3.702566 21 H 4.541678 4.808594 4.044079 2.673167 2.471888 16 17 18 19 20 16 H 0.000000 17 H 2.487974 0.000000 18 H 4.304329 2.487974 0.000000 19 H 4.964542 4.301880 2.477947 0.000000 20 H 5.482535 5.874151 4.738238 2.471888 0.000000 21 H 4.738238 5.874151 5.482535 3.702566 1.767360 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group CS[SG(C5H3N3),X(C4H6)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235921 0.622765 0.000000 2 7 0 -0.115270 1.575024 0.000000 3 6 0 -0.200255 3.403345 0.000000 4 6 0 1.040507 3.750330 0.000000 5 7 0 2.026694 2.126311 -0.000000 6 7 0 1.136863 1.271808 -0.000000 7 1 0 1.643072 4.641962 0.000000 8 1 0 -1.221084 3.743828 0.000000 9 6 0 -0.799133 -0.826146 0.000000 10 6 0 -0.598695 -1.506668 1.207640 11 6 0 -0.200255 -2.844530 1.208659 12 6 0 0.000567 -3.515908 -0.000000 13 6 0 -0.200255 -2.844530 -1.208659 14 6 0 -0.598695 -1.506668 -1.207640 15 1 0 -0.757845 -0.987494 -2.149749 16 1 0 -0.051494 -3.362633 -2.152164 17 1 0 0.307008 -4.558326 -0.000000 18 1 0 -0.051494 -3.362633 2.152164 19 1 0 -0.757845 -0.987494 2.149749 20 1 0 -1.847765 0.834420 0.883680 21 1 0 -1.847765 0.834420 -0.883680 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5360481 0.4861424 0.4775504 Standard basis: 6-31G(d) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A' symmetry. There are 68 symmetry adapted cartesian basis functions of A" symmetry. There are 130 symmetry adapted basis functions of A' symmetry. There are 68 symmetry adapted basis functions of A" symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 617.6563573732 Hartrees. NAtoms= 21 NActive= 21 NUniq= 16 SFac= 1.72D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.74D-04 NBF= 130 68 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 130 68 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=292181917. 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. Inv3: Mode=1 IEnd= 9741612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1796. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1788 570. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1796. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-15 for 1794 573. Error on total polarization charges = 0.00828 SCF Done: E(RB3LYP) = -512.481983343 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0105 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.42821 -14.40851 -14.37828 -10.24314 -10.23950 Alpha occ. eigenvalues -- -10.22170 -10.20692 -10.19526 -10.19525 -10.19452 Alpha occ. eigenvalues -- -10.19409 -10.19377 -1.08226 -0.90390 -0.85682 Alpha occ. eigenvalues -- -0.77763 -0.77179 -0.74856 -0.70947 -0.61001 Alpha occ. eigenvalues -- -0.60899 -0.58100 -0.54903 -0.51589 -0.50499 Alpha occ. eigenvalues -- -0.48456 -0.47547 -0.46277 -0.44650 -0.43329 Alpha occ. eigenvalues -- -0.42346 -0.40114 -0.40074 -0.36803 -0.35367 Alpha occ. eigenvalues -- -0.34504 -0.32751 -0.29335 -0.27032 -0.25670 Alpha occ. eigenvalues -- -0.24692 -0.24453 Alpha virt. eigenvalues -- -0.02016 -0.00631 -0.00074 0.00386 0.02232 Alpha virt. eigenvalues -- 0.06238 0.09314 0.11841 0.13482 0.14129 Alpha virt. eigenvalues -- 0.14969 0.16430 0.17176 0.17634 0.18926 Alpha virt. eigenvalues -- 0.19231 0.21152 0.23461 0.30337 0.30871 Alpha virt. eigenvalues -- 0.32268 0.33740 0.33979 0.39076 0.44163 Alpha virt. eigenvalues -- 0.45205 0.45967 0.49532 0.51336 0.52203 Alpha virt. eigenvalues -- 0.52750 0.54152 0.55017 0.55028 0.58821 Alpha virt. eigenvalues -- 0.59035 0.59251 0.60192 0.60992 0.61628 Alpha virt. eigenvalues -- 0.62500 0.62658 0.62981 0.64763 0.65138 Alpha virt. eigenvalues -- 0.67148 0.69302 0.71445 0.75188 0.76895 Alpha virt. eigenvalues -- 0.78612 0.81221 0.82124 0.83495 0.83693 Alpha virt. eigenvalues -- 0.83980 0.84495 0.86224 0.86649 0.88095 Alpha virt. eigenvalues -- 0.88441 0.91944 0.92602 0.94065 0.96253 Alpha virt. eigenvalues -- 0.97258 0.98277 0.99025 1.02063 1.02672 Alpha virt. eigenvalues -- 1.09194 1.11351 1.12565 1.15588 1.16616 Alpha virt. eigenvalues -- 1.16637 1.25264 1.25363 1.27596 1.34635 Alpha virt. eigenvalues -- 1.40315 1.40983 1.42219 1.42938 1.44428 Alpha virt. eigenvalues -- 1.45723 1.47552 1.49179 1.50729 1.52768 Alpha virt. eigenvalues -- 1.52853 1.55687 1.57185 1.62195 1.64356 Alpha virt. eigenvalues -- 1.68904 1.75684 1.79331 1.79803 1.85145 Alpha virt. eigenvalues -- 1.85299 1.88005 1.90758 1.92214 1.94822 Alpha virt. eigenvalues -- 1.96708 1.97179 2.03299 2.04173 2.05976 Alpha virt. eigenvalues -- 2.11165 2.13084 2.13633 2.16965 2.18326 Alpha virt. eigenvalues -- 2.21102 2.21694 2.26844 2.28409 2.31087 Alpha virt. eigenvalues -- 2.32034 2.35390 2.39732 2.40135 2.44608 Alpha virt. eigenvalues -- 2.45793 2.50506 2.56940 2.57553 2.60636 Alpha virt. eigenvalues -- 2.60751 2.65372 2.66627 2.71769 2.73271 Alpha virt. eigenvalues -- 2.73998 2.76663 2.77755 2.82659 2.88647 Alpha virt. eigenvalues -- 2.97849 3.04364 3.05273 3.40385 3.52810 Alpha virt. eigenvalues -- 3.73696 3.95748 4.08638 4.10895 4.11024 Alpha virt. eigenvalues -- 4.16239 4.27266 4.32382 4.35115 4.44604 Alpha virt. eigenvalues -- 4.70370 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.063388 0.227557 -0.015419 0.002348 0.006628 -0.052268 2 N 0.227557 6.916995 0.186604 -0.059650 -0.116634 0.267141 3 C -0.015419 0.186604 4.884020 0.707748 -0.019558 -0.047205 4 C 0.002348 -0.059650 0.707748 5.056842 0.181209 -0.043997 5 N 0.006628 -0.116634 -0.019558 0.181209 6.901590 0.349649 6 N -0.052268 0.267141 -0.047205 -0.043997 0.349649 6.453413 7 H -0.000051 0.002699 -0.034901 0.366625 -0.015391 0.001494 8 H 0.001966 -0.029069 0.364611 -0.036808 0.002152 0.002016 9 C 0.351731 -0.043106 0.001816 -0.000019 -0.000016 0.001851 10 C -0.053732 -0.000752 -0.000006 -0.000005 -0.000047 0.001611 11 C 0.006053 -0.000036 0.000000 -0.000000 0.000002 -0.000187 12 C 0.000319 0.000015 0.000000 0.000000 -0.000001 0.000053 13 C 0.006053 -0.000036 0.000000 -0.000000 0.000002 -0.000187 14 C -0.053732 -0.000752 -0.000006 -0.000005 -0.000047 0.001611 15 H -0.008097 0.000288 -0.000014 0.000001 -0.000007 0.000278 16 H -0.000169 0.000000 -0.000000 -0.000000 -0.000000 -0.000001 17 H 0.000006 0.000000 0.000000 0.000000 -0.000000 0.000000 18 H -0.000169 0.000000 -0.000000 -0.000000 -0.000000 -0.000001 19 H -0.008097 0.000288 -0.000014 0.000001 -0.000007 0.000278 20 H 0.363834 -0.046315 -0.000462 0.000058 -0.000015 0.001457 21 H 0.363834 -0.046315 -0.000462 0.000058 -0.000015 0.001457 7 8 9 10 11 12 1 C -0.000051 0.001966 0.351731 -0.053732 0.006053 0.000319 2 N 0.002699 -0.029069 -0.043106 -0.000752 -0.000036 0.000015 3 C -0.034901 0.364611 0.001816 -0.000006 0.000000 0.000000 4 C 0.366625 -0.036808 -0.000019 -0.000005 -0.000000 0.000000 5 N -0.015391 0.002152 -0.000016 -0.000047 0.000002 -0.000001 6 N 0.001494 0.002016 0.001851 0.001611 -0.000187 0.000053 7 H 0.478391 0.000214 0.000001 0.000000 0.000000 -0.000000 8 H 0.000214 0.478082 0.000005 -0.000001 -0.000000 0.000000 9 C 0.000001 0.000005 4.676943 0.541406 -0.022546 -0.034209 10 C 0.000000 -0.000001 0.541406 4.963560 0.524933 -0.037371 11 C 0.000000 -0.000000 -0.022546 0.524933 4.882688 0.544802 12 C -0.000000 0.000000 -0.034209 -0.037371 0.544802 4.871063 13 C 0.000000 -0.000000 -0.022546 -0.045017 -0.028365 0.544802 14 C 0.000000 -0.000001 0.541406 -0.043198 -0.045017 -0.037371 15 H -0.000000 0.000001 -0.044242 0.005522 0.000308 0.004615 16 H -0.000000 0.000000 0.003739 0.000745 0.004414 -0.041540 17 H 0.000000 0.000000 0.000603 0.004613 -0.041756 0.362770 18 H -0.000000 0.000000 0.003739 -0.038679 0.361116 -0.041540 19 H -0.000000 0.000001 -0.044242 0.359828 -0.041914 0.004615 20 H -0.000000 0.000273 -0.023756 -0.007084 0.000094 0.000009 21 H -0.000000 0.000273 -0.023756 0.004704 -0.000179 0.000009 13 14 15 16 17 18 1 C 0.006053 -0.053732 -0.008097 -0.000169 0.000006 -0.000169 2 N -0.000036 -0.000752 0.000288 0.000000 0.000000 0.000000 3 C 0.000000 -0.000006 -0.000014 -0.000000 0.000000 -0.000000 4 C -0.000000 -0.000005 0.000001 -0.000000 0.000000 -0.000000 5 N 0.000002 -0.000047 -0.000007 -0.000000 -0.000000 -0.000000 6 N -0.000187 0.001611 0.000278 -0.000001 0.000000 -0.000001 7 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 8 H -0.000000 -0.000001 0.000001 0.000000 0.000000 0.000000 9 C -0.022546 0.541406 -0.044242 0.003739 0.000603 0.003739 10 C -0.045017 -0.043198 0.005522 0.000745 0.004613 -0.038679 11 C -0.028365 -0.045017 0.000308 0.004414 -0.041756 0.361116 12 C 0.544802 -0.037371 0.004615 -0.041540 0.362770 -0.041540 13 C 4.882688 0.524933 -0.041914 0.361116 -0.041756 0.004414 14 C 0.524933 4.963560 0.359828 -0.038679 0.004613 0.000745 15 H -0.041914 0.359828 0.573173 -0.005212 -0.000163 0.000016 16 H 0.361116 -0.038679 -0.005212 0.569690 -0.005180 -0.000171 17 H -0.041756 0.004613 -0.000163 -0.005180 0.571009 -0.005180 18 H 0.004414 0.000745 0.000016 -0.000171 -0.005180 0.569690 19 H 0.000308 0.005522 -0.000163 0.000016 -0.000163 -0.005212 20 H -0.000179 0.004704 0.000069 0.000003 -0.000000 -0.000006 21 H 0.000094 -0.007084 0.004433 -0.000006 -0.000000 0.000003 19 20 21 1 C -0.008097 0.363834 0.363834 2 N 0.000288 -0.046315 -0.046315 3 C -0.000014 -0.000462 -0.000462 4 C 0.000001 0.000058 0.000058 5 N -0.000007 -0.000015 -0.000015 6 N 0.000278 0.001457 0.001457 7 H -0.000000 -0.000000 -0.000000 8 H 0.000001 0.000273 0.000273 9 C -0.044242 -0.023756 -0.023756 10 C 0.359828 -0.007084 0.004704 11 C -0.041914 0.000094 -0.000179 12 C 0.004615 0.000009 0.000009 13 C 0.000308 -0.000179 0.000094 14 C 0.005522 0.004704 -0.007084 15 H -0.000163 0.000069 0.004433 16 H 0.000016 0.000003 -0.000006 17 H -0.000163 -0.000000 -0.000000 18 H -0.005212 -0.000006 0.000003 19 H 0.573173 0.004433 0.000069 20 H 0.004433 0.559736 -0.043820 21 H 0.000069 -0.043820 0.559736 Mulliken charges: 1 1 C -0.201982 2 N -0.258922 3 C -0.026754 4 C -0.174407 5 N -0.289494 6 N 0.061535 7 H 0.200918 8 H 0.216284 9 C 0.135199 10 C -0.181029 11 C -0.144411 12 C -0.141042 13 C -0.144411 14 C -0.181029 15 H 0.151279 16 H 0.151235 17 H 0.150586 18 H 0.151235 19 H 0.151279 20 H 0.186965 21 H 0.186965 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.171949 2 N -0.258922 3 C 0.189530 4 C 0.026511 5 N -0.289494 6 N 0.061535 9 C 0.135199 10 C -0.029750 11 C 0.006825 12 C 0.009545 13 C 0.006825 14 C -0.029750 Electronic spatial extent (au): = 2397.9333 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7094 Y= 0.2143 Z= 0.0000 Tot= 4.7143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.7992 YY= -53.7921 ZZ= -64.8061 XY= -8.6369 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.3334 YY= 10.6737 ZZ= -0.3403 XY= -8.6369 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.9427 YYY= 34.5520 ZZZ= 0.0000 XYY= 1.8076 XXY= 7.6083 XXZ= -0.0000 XZZ= -3.7148 YZZ= -13.1881 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -473.2940 YYYY= -2086.3424 ZZZZ= -300.1368 XXXY= -234.9065 XXXZ= 0.0000 YYYX= -192.7162 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -489.3674 XXZZ= -128.7602 YYZZ= -463.8767 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -66.7114 N-N= 6.176563573732D+02 E-N=-2.424636504591D+03 KE= 5.071514480290D+02 Symmetry A' KE= 4.161256945450D+02 Symmetry A" KE= 9.102575348399D+01 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000038726 -0.000000000 -0.000086977 2 7 0.048322232 -0.000000001 0.037340654 3 6 -0.048311672 0.000000001 -0.037321702 4 6 -0.049963704 0.000000004 -0.007995317 5 7 0.049987276 -0.000000004 0.007957975 6 7 -0.000017201 0.000000000 0.000045133 7 1 -0.000001919 0.000000000 0.000000952 8 1 -0.000007651 0.000000000 0.000039260 9 6 0.000001532 -0.000000000 -0.000028796 10 6 0.000066536 0.000041876 0.000059631 11 6 0.000033481 0.000163651 0.000002839 12 6 -0.000101780 0.000000000 -0.000044981 13 6 0.000033481 -0.000163651 0.000002839 14 6 0.000066536 -0.000041876 0.000059631 15 1 -0.000022294 0.000048381 -0.000049522 16 1 0.000012222 0.000073124 -0.000002626 17 1 -0.000005634 0.000000000 0.000006790 18 1 0.000012222 -0.000073124 -0.000002626 19 1 -0.000022294 -0.000048381 -0.000049522 20 1 -0.000060048 -0.000020794 0.000033183 21 1 -0.000060048 0.000020794 0.000033183 ------------------------------------------------------------------- Cartesian Forces: Max 0.049987276 RMS 0.014130220 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059896617 RMS 0.007668534 Search for a saddle point. Step number 1 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00590 0.00758 0.00845 0.01280 0.01479 Eigenvalues --- 0.01895 0.02088 0.02108 0.02114 0.02126 Eigenvalues --- 0.02127 0.02131 0.02135 0.02136 0.02859 Eigenvalues --- 0.03146 0.04851 0.06432 0.10134 0.11782 Eigenvalues --- 0.13361 0.14383 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22031 0.22682 0.23478 0.24884 Eigenvalues --- 0.24999 0.25000 0.31019 0.34189 0.34189 Eigenvalues --- 0.35115 0.35115 0.35205 0.35205 0.35217 Eigenvalues --- 0.35669 0.36464 0.36468 0.41806 0.41814 Eigenvalues --- 0.45661 0.45828 0.46146 0.46301 0.64306 Eigenvalues --- 0.69972 0.85960 Eigenvectors required to have negative eigenvalues: D8 D10 D12 D7 D9 1 0.40825 0.40825 0.40825 0.40825 0.40825 D11 D1 D3 D5 D13 1 0.40825 -0.00000 -0.00000 -0.00000 0.00000 RFO step: Lambda0=5.897924743D-03 Lambda=-3.87629803D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.607 Iteration 1 RMS(Cart)= 0.08651648 RMS(Int)= 0.00233564 Iteration 2 RMS(Cart)= 0.00362958 RMS(Int)= 0.00012238 Iteration 3 RMS(Cart)= 0.00000294 RMS(Int)= 0.00012236 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012236 ClnCor: largest displacement from symmetrization is 5.48D-01 for atom 19. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77903 0.00005 0.00000 0.00008 0.00008 2.77911 R2 2.85975 -0.00004 0.00000 -0.00007 -0.00007 2.85968 R3 2.07013 -0.00006 0.00000 -0.00009 -0.00009 2.07004 R4 2.07013 -0.00006 0.00000 -0.00009 -0.00009 2.07004 R5 3.45876 -0.05990 0.00000 -0.21626 -0.21620 3.24256 R6 2.43458 -0.00099 0.00000 -0.00205 -0.00233 2.43224 R7 2.43466 0.00157 0.00000 0.00249 0.00281 2.43747 R8 2.03356 -0.00002 0.00000 -0.00003 -0.00003 2.03353 R9 3.59048 -0.05094 0.00000 -0.20406 -0.20396 3.38652 R10 2.03362 -0.00000 0.00000 -0.00000 -0.00000 2.03362 R11 2.33132 -0.00180 0.00000 -0.00188 -0.00216 2.32917 R12 2.64675 -0.00000 0.00000 -0.00001 -0.00001 2.64674 R13 2.64675 -0.00000 0.00000 -0.00001 -0.00001 2.64674 R14 2.63793 0.00002 0.00000 0.00002 0.00002 2.63795 R15 2.05489 -0.00006 0.00000 -0.00010 -0.00010 2.05479 R16 2.64017 0.00009 0.00000 0.00011 0.00011 2.64028 R17 2.05343 -0.00007 0.00000 -0.00011 -0.00011 2.05333 R18 2.64017 0.00009 0.00000 0.00011 0.00011 2.64028 R19 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R20 2.63793 0.00002 0.00000 0.00002 0.00002 2.63795 R21 2.05343 -0.00007 0.00000 -0.00011 -0.00011 2.05333 R22 2.05489 -0.00006 0.00000 -0.00010 -0.00010 2.05479 A1 1.98234 0.00005 0.00000 0.00009 0.00009 1.98244 A2 1.87602 -0.00002 0.00000 -0.00005 -0.00005 1.87597 A3 1.87602 -0.00002 0.00000 -0.00005 -0.00005 1.87597 A4 1.92431 -0.00002 0.00000 -0.00008 -0.00008 1.92423 A5 1.92431 -0.00002 0.00000 -0.00008 -0.00008 1.92423 A6 1.87700 0.00003 0.00000 0.00016 0.00016 1.87716 A7 2.22869 -0.00014 0.00000 0.00147 0.00156 2.23025 A8 2.19966 -0.00016 0.00000 0.00143 0.00152 2.20118 A9 1.85483 0.00030 0.00000 -0.00290 -0.00308 1.85175 A10 1.79704 0.00350 0.00000 0.01265 0.01316 1.81019 A11 1.93918 -0.00172 0.00000 -0.00624 -0.00649 1.93268 A12 2.54697 -0.00178 0.00000 -0.00641 -0.00666 2.54031 A13 1.84384 0.00221 0.00000 0.01137 0.01190 1.85574 A14 2.43778 -0.00111 0.00000 -0.00569 -0.00596 2.43182 A15 2.00156 -0.00110 0.00000 -0.00567 -0.00594 1.99562 A16 1.79021 -0.00292 0.00000 -0.00769 -0.00792 1.78230 A17 2.13886 -0.00308 0.00000 -0.01344 -0.01406 2.12480 A18 2.10192 -0.00002 0.00000 -0.00003 -0.00003 2.10189 A19 2.10192 -0.00002 0.00000 -0.00003 -0.00003 2.10189 A20 2.07931 0.00004 0.00000 0.00007 0.00007 2.07938 A21 2.10266 -0.00000 0.00000 -0.00001 -0.00001 2.10265 A22 2.08760 0.00001 0.00000 0.00004 0.00004 2.08764 A23 2.09292 -0.00001 0.00000 -0.00003 -0.00003 2.09289 A24 2.09549 -0.00001 0.00000 -0.00001 -0.00001 2.09548 A25 2.09056 0.00003 0.00000 0.00009 0.00009 2.09065 A26 2.09712 -0.00002 0.00000 -0.00008 -0.00008 2.09704 A27 2.09074 -0.00001 0.00000 -0.00002 -0.00002 2.09072 A28 2.09622 0.00001 0.00000 0.00001 0.00001 2.09623 A29 2.09622 0.00001 0.00000 0.00001 0.00001 2.09623 A30 2.09549 -0.00001 0.00000 -0.00001 -0.00001 2.09548 A31 2.09712 -0.00002 0.00000 -0.00008 -0.00008 2.09704 A32 2.09056 0.00003 0.00000 0.00009 0.00009 2.09065 A33 2.10266 -0.00000 0.00000 -0.00001 -0.00001 2.10265 A34 2.08760 0.00001 0.00000 0.00004 0.00004 2.08764 A35 2.09292 -0.00001 0.00000 -0.00003 -0.00003 2.09289 D1 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.00799 -0.00001 0.00000 -0.00007 -0.00007 -1.00806 D4 2.13360 -0.00001 0.00000 -0.00007 -0.00007 2.13353 D5 1.00799 0.00001 0.00000 0.00007 0.00007 1.00806 D6 -2.13360 0.00001 0.00000 0.00007 0.00007 -2.13353 D7 1.57453 0.00000 0.00000 -0.12186 -0.12186 1.45267 D8 -1.57453 -0.00000 0.00000 -0.12187 -0.12187 -1.69641 D9 -0.53210 0.00001 0.00000 -0.12181 -0.12181 -0.65391 D10 2.60202 0.00001 0.00000 -0.12182 -0.12182 2.48020 D11 -2.60202 -0.00001 0.00000 -0.12191 -0.12191 -2.72393 D12 0.53210 -0.00001 0.00000 -0.12192 -0.12192 0.41018 D13 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D14 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D15 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D16 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D17 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D19 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D24 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D26 3.13772 0.00001 0.00000 0.00010 0.00010 3.13782 D27 -0.00105 0.00002 0.00000 0.00021 0.00021 -0.00084 D28 0.00350 0.00001 0.00000 0.00011 0.00011 0.00361 D29 -3.13527 0.00002 0.00000 0.00022 0.00022 -3.13504 D30 -3.13772 -0.00001 0.00000 -0.00010 -0.00010 -3.13782 D31 0.00105 -0.00002 0.00000 -0.00021 -0.00021 0.00084 D32 -0.00350 -0.00001 0.00000 -0.00011 -0.00011 -0.00361 D33 3.13527 -0.00002 0.00000 -0.00022 -0.00022 3.13504 D34 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D35 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13773 D36 3.13768 -0.00001 0.00000 -0.00011 -0.00011 3.13757 D37 0.00102 -0.00001 0.00000 -0.00011 -0.00011 0.00091 D38 -0.00138 -0.00001 0.00000 -0.00012 -0.00012 -0.00150 D39 -3.13750 -0.00001 0.00000 -0.00006 -0.00006 -3.13756 D40 3.13526 -0.00001 0.00000 -0.00012 -0.00012 3.13514 D41 -0.00087 -0.00001 0.00000 -0.00006 -0.00006 -0.00093 D42 0.00138 0.00001 0.00000 0.00012 0.00012 0.00150 D43 -3.13526 0.00001 0.00000 0.00012 0.00012 -3.13514 D44 3.13750 0.00001 0.00000 0.00006 0.00006 3.13756 D45 0.00087 0.00001 0.00000 0.00006 0.00006 0.00093 D46 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D47 -3.13768 0.00001 0.00000 0.00011 0.00011 -3.13757 D48 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13773 D49 -0.00102 0.00001 0.00000 0.00011 0.00011 -0.00091 Item Value Threshold Converged? Maximum Force 0.059897 0.000450 NO RMS Force 0.007669 0.000300 NO Maximum Displacement 0.289683 0.001800 NO RMS Displacement 0.087348 0.001200 NO Predicted change in Energy=-1.785023D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013071 -0.061865 0.013453 2 7 0 0.015267 0.007017 1.482477 3 6 0 1.371955 0.004395 2.533032 4 6 0 0.848076 0.079674 3.709302 5 7 0 -0.926724 0.136279 3.467642 6 7 0 -1.022549 0.082314 2.240015 7 1 0 1.156820 0.116221 4.739560 8 1 0 2.288150 -0.057023 1.971966 9 6 0 -1.373688 -0.037186 -0.591780 10 6 0 -2.034628 1.179728 -0.801413 11 6 0 -3.312046 1.203827 -1.363802 12 6 0 -3.941015 0.009241 -1.723620 13 6 0 -3.286650 -1.208377 -1.520355 14 6 0 -2.009253 -1.230388 -0.957830 15 1 0 -1.500681 -2.179110 -0.804175 16 1 0 -3.767856 -2.140517 -1.803546 17 1 0 -4.933749 0.027426 -2.164861 18 1 0 -3.813075 2.154454 -1.524802 19 1 0 -1.545849 2.111087 -0.525740 20 1 0 0.603344 0.783478 -0.356560 21 1 0 0.535802 -0.980674 -0.273739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.470640 0.000000 3 C 2.863430 1.715889 0.000000 4 C 3.791645 2.378571 1.289856 0.000000 5 N 3.585233 2.201121 2.484917 1.792072 0.000000 6 N 2.459853 1.287088 2.413624 2.378666 1.232543 7 H 4.865796 3.453065 2.219810 1.076146 2.441175 8 H 3.001963 2.325876 1.076096 2.260717 3.551032 9 C 1.513280 2.496736 4.159895 4.842437 4.087636 10 C 2.529552 3.285343 4.909657 5.465039 4.532225 11 C 3.815130 4.539237 6.209977 6.656330 5.492929 12 C 4.319407 5.092271 6.807845 7.242720 6.004272 13 C 3.815130 4.625671 6.293120 6.790018 5.679565 14 C 2.529552 3.403667 5.014317 5.626963 4.756516 15 H 2.728128 3.507994 4.914944 5.566888 4.892736 16 H 4.681633 5.451777 7.058627 7.525129 6.406344 17 H 5.405928 6.147866 7.863373 8.242453 6.913262 18 H 4.681633 5.320847 6.926276 7.309369 6.109708 19 H 2.728128 3.301081 4.723115 5.271916 4.497808 20 H 1.095416 2.081054 3.089899 4.133579 4.169472 21 H 1.095416 2.081054 3.089899 4.133579 4.169472 6 7 8 9 10 6 N 0.000000 7 H 3.316403 0.000000 8 H 3.324454 2.994913 0.000000 9 C 2.855983 5.903405 4.470150 0.000000 10 C 3.388053 6.482189 5.282763 1.400595 0.000000 11 C 4.414417 7.642296 6.639223 2.427625 1.395944 12 C 4.922720 8.232378 7.243220 2.806133 2.419673 13 C 4.575195 7.790091 6.678346 2.427625 2.790606 14 C 3.594855 6.655646 5.331807 1.400595 2.415320 15 H 3.822268 6.562305 5.154168 2.156172 3.401015 16 H 5.369178 8.494559 7.434423 3.409460 3.877161 17 H 5.890962 9.207277 8.323238 3.892659 3.404658 18 H 5.123928 8.252059 7.371767 3.409460 2.153196 19 H 3.469749 6.245582 5.063476 2.156172 1.087349 20 H 3.142827 5.169334 2.994503 2.153479 2.704404 21 H 3.142827 5.169334 2.994503 2.153479 3.398954 11 12 13 14 15 11 C 0.000000 12 C 1.397177 0.000000 13 C 2.417412 1.397177 0.000000 14 C 2.790606 2.419673 1.395944 0.000000 15 H 3.877949 3.404334 2.155208 1.087349 0.000000 16 H 3.403788 2.158201 1.086573 2.153196 2.477966 17 H 2.157669 1.086529 2.157669 3.404658 4.301886 18 H 1.086573 2.158201 3.403788 3.877161 4.964498 19 H 2.155208 3.404334 3.877949 3.401015 4.299460 20 H 4.064666 4.808273 4.522604 3.353035 3.661175 21 H 4.556996 4.808739 4.027038 2.647195 2.421750 16 17 18 19 20 16 H 0.000000 17 H 2.487938 0.000000 18 H 4.304244 2.487938 0.000000 19 H 4.964498 4.301886 2.477966 0.000000 20 H 5.454439 5.873752 4.769603 2.531837 0.000000 21 H 4.712432 5.874402 5.505171 3.735741 1.767386 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [SG(C5H3N3),X(C4H6)] New FWG=C01 [X(C9H9N3)] 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 0.414719 1.164736 0.637258 2 7 0 1.547166 0.346069 0.178860 3 6 0 3.221864 0.678421 0.349745 4 6 0 3.793169 -0.333109 -0.210743 5 7 0 2.474421 -1.400250 -0.788354 6 7 0 1.468078 -0.779769 -0.439872 7 1 0 4.783437 -0.699191 -0.419172 8 1 0 3.374603 1.612196 0.862303 9 6 0 -0.936304 0.563394 0.316101 10 6 0 -1.498016 -0.407625 1.154713 11 6 0 -2.746242 -0.959680 0.861751 12 6 0 -3.446199 -0.544211 -0.273832 13 6 0 -2.893599 0.426261 -1.113428 14 6 0 -1.645245 0.977117 -0.818757 15 1 0 -1.219131 1.734945 -1.471790 16 1 0 -3.435522 0.758039 -1.994839 17 1 0 -4.419476 -0.970714 -0.500489 18 1 0 -3.173150 -1.709652 1.522003 19 1 0 -0.957051 -0.730004 2.041143 20 1 0 0.522397 1.299205 1.719043 21 1 0 0.511362 2.151014 0.170511 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5565256 0.4971546 0.4840890 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 622.2986552484 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.74D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.737716 -0.205397 -0.179836 0.617451 Ang= -84.93 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9547968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1779. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 953 742. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1779. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 965 953. Error on total polarization charges = 0.00825 SCF Done: E(RB3LYP) = -512.506537252 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0103 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000889744 -0.000447195 -0.000591292 2 7 0.060941819 -0.000025000 0.046361313 3 6 -0.046124279 -0.001100298 -0.062568826 4 6 -0.064055357 0.003039740 0.012590741 5 7 0.069180842 -0.001643145 0.021778661 6 7 -0.027193087 -0.000239879 -0.021933096 7 1 0.003162077 -0.000156471 -0.000736070 8 1 0.003312975 0.000046443 0.004288912 9 6 -0.000204015 -0.000478959 0.000889645 10 6 -0.000400368 0.000303951 -0.000610597 11 6 0.000640943 0.000357824 0.000283270 12 6 -0.000011258 -0.000624396 -0.000047535 13 6 -0.000475088 0.000220821 -0.000402606 14 6 0.000624585 0.000345051 0.000480345 15 1 -0.000090023 0.000051668 0.000046759 16 1 0.000002722 0.000050377 0.000012560 17 1 -0.000003991 -0.000001025 0.000020917 18 1 0.000015577 -0.000039784 0.000006571 19 1 -0.000066453 -0.000022764 -0.000003938 20 1 0.000062802 0.000078143 0.000207027 21 1 -0.000210167 0.000284898 -0.000072761 ------------------------------------------------------------------- Cartesian Forces: Max 0.069180842 RMS 0.018984786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062428369 RMS 0.008936159 Search for a saddle point. Step number 2 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03119 0.00759 0.00846 0.01279 0.01480 Eigenvalues --- 0.01895 0.02088 0.02108 0.02114 0.02126 Eigenvalues --- 0.02127 0.02131 0.02135 0.02136 0.02859 Eigenvalues --- 0.03146 0.04519 0.04851 0.06432 0.10134 Eigenvalues --- 0.13361 0.14063 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16091 0.22000 Eigenvalues --- 0.22000 0.22031 0.22685 0.23478 0.24847 Eigenvalues --- 0.24999 0.25000 0.31019 0.34189 0.34189 Eigenvalues --- 0.35115 0.35115 0.35205 0.35205 0.35217 Eigenvalues --- 0.35669 0.36464 0.36468 0.41806 0.41814 Eigenvalues --- 0.45661 0.45828 0.46145 0.46301 0.64287 Eigenvalues --- 0.69517 0.85287 Eigenvectors required to have negative eigenvalues: R9 R5 D12 D8 D10 1 0.58748 0.56892 0.21600 0.21395 0.21321 D11 D7 D9 A17 A12 1 0.20721 0.20516 0.20442 0.17535 0.08631 RFO step: Lambda0=6.288250871D-02 Lambda=-2.89137214D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.747 Iteration 1 RMS(Cart)= 0.13104149 RMS(Int)= 0.02193953 Iteration 2 RMS(Cart)= 0.06030454 RMS(Int)= 0.00089659 Iteration 3 RMS(Cart)= 0.00147840 RMS(Int)= 0.00008488 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00008488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77911 -0.00022 0.00000 0.00075 0.00075 2.77986 R2 2.85968 -0.00030 0.00000 0.00092 0.00092 2.86060 R3 2.07004 0.00002 0.00000 -0.00021 -0.00021 2.06983 R4 2.07004 -0.00032 0.00000 0.00084 0.00084 2.07087 R5 3.24256 -0.06243 0.00000 0.16874 0.16869 3.41125 R6 2.43224 0.00888 0.00000 -0.01093 -0.01074 2.42150 R7 2.43747 0.01713 0.00000 -0.02097 -0.02118 2.41629 R8 2.03353 0.00058 0.00000 -0.00168 -0.00168 2.03185 R9 3.38652 -0.05699 0.00000 0.20171 0.20165 3.58817 R10 2.03362 0.00020 0.00000 -0.00056 -0.00056 2.03307 R11 2.32917 0.01764 0.00000 -0.01843 -0.01824 2.31093 R12 2.64674 0.00030 0.00000 -0.00065 -0.00064 2.64610 R13 2.64674 -0.00047 0.00000 0.00099 0.00099 2.64773 R14 2.63795 -0.00049 0.00000 0.00107 0.00107 2.63902 R15 2.05479 -0.00005 0.00000 0.00001 0.00001 2.05480 R16 2.64028 0.00039 0.00000 -0.00067 -0.00067 2.63961 R17 2.05333 -0.00004 0.00000 -0.00002 -0.00002 2.05330 R18 2.64028 -0.00037 0.00000 0.00092 0.00092 2.64120 R19 2.05324 -0.00001 0.00000 0.00002 0.00002 2.05327 R20 2.63795 0.00039 0.00000 -0.00079 -0.00079 2.63716 R21 2.05333 -0.00005 0.00000 -0.00002 -0.00002 2.05331 R22 2.05479 -0.00008 0.00000 0.00009 0.00009 2.05488 A1 1.98244 -0.00049 0.00000 0.00311 0.00311 1.98555 A2 1.87597 0.00010 0.00000 -0.00043 -0.00043 1.87554 A3 1.87597 0.00015 0.00000 -0.00018 -0.00018 1.87580 A4 1.92423 0.00020 0.00000 -0.00181 -0.00181 1.92243 A5 1.92423 0.00009 0.00000 -0.00007 -0.00008 1.92416 A6 1.87716 -0.00003 0.00000 -0.00078 -0.00078 1.87638 A7 2.23025 -0.00501 0.00000 0.01817 0.01810 2.24836 A8 2.20118 -0.00353 0.00000 0.01143 0.01137 2.21255 A9 1.85175 0.00854 0.00000 -0.02960 -0.02949 1.82226 A10 1.81019 0.00405 0.00000 -0.00416 -0.00451 1.80568 A11 1.93268 0.00345 0.00000 -0.04102 -0.04085 1.89184 A12 2.54031 -0.00750 0.00000 0.04519 0.04536 2.58567 A13 1.85574 0.00042 0.00000 0.00096 0.00060 1.85635 A14 2.43182 -0.00351 0.00000 0.02554 0.02572 2.45754 A15 1.99562 0.00309 0.00000 -0.02650 -0.02632 1.96929 A16 1.78230 0.00637 0.00000 -0.04659 -0.04640 1.73589 A17 2.12480 -0.01939 0.00000 0.07939 0.07980 2.20459 A18 2.10189 0.00019 0.00000 -0.00088 -0.00091 2.10098 A19 2.10189 -0.00021 0.00000 0.00091 0.00088 2.10277 A20 2.07938 0.00003 0.00000 0.00005 0.00004 2.07942 A21 2.10265 -0.00001 0.00000 0.00007 0.00008 2.10273 A22 2.08764 0.00005 0.00000 -0.00032 -0.00032 2.08732 A23 2.09289 -0.00004 0.00000 0.00024 0.00024 2.09313 A24 2.09548 0.00003 0.00000 -0.00014 -0.00014 2.09534 A25 2.09065 -0.00001 0.00000 0.00020 0.00019 2.09085 A26 2.09704 -0.00002 0.00000 -0.00005 -0.00005 2.09699 A27 2.09072 -0.00001 0.00000 -0.00001 -0.00002 2.09071 A28 2.09623 0.00001 0.00000 -0.00002 -0.00002 2.09620 A29 2.09623 0.00000 0.00000 0.00004 0.00004 2.09626 A30 2.09548 -0.00006 0.00000 0.00022 0.00022 2.09570 A31 2.09704 0.00001 0.00000 -0.00016 -0.00016 2.09688 A32 2.09065 0.00005 0.00000 -0.00007 -0.00007 2.09058 A33 2.10265 0.00003 0.00000 -0.00018 -0.00018 2.10247 A34 2.08764 0.00002 0.00000 -0.00005 -0.00006 2.08758 A35 2.09289 -0.00004 0.00000 0.00024 0.00024 2.09313 D1 3.14159 0.00003 0.00000 -0.00792 -0.00789 3.13370 D2 -0.00000 0.00010 0.00000 -0.01520 -0.01523 -0.01523 D3 -1.00806 0.00004 0.00000 -0.00851 -0.00848 -1.01654 D4 2.13353 0.00011 0.00000 -0.01579 -0.01581 2.11772 D5 1.00806 0.00013 0.00000 -0.00971 -0.00969 0.99838 D6 -2.13353 0.00020 0.00000 -0.01699 -0.01702 -2.15055 D7 1.45267 0.00029 0.00000 0.28082 0.28082 1.73349 D8 -1.69641 0.00013 0.00000 0.29474 0.29474 -1.40167 D9 -0.65391 0.00035 0.00000 0.28055 0.28055 -0.37336 D10 2.48020 0.00019 0.00000 0.29447 0.29447 2.77467 D11 -2.72393 0.00021 0.00000 0.28268 0.28268 -2.44126 D12 0.41018 0.00005 0.00000 0.29660 0.29660 0.70677 D13 3.14159 0.00003 0.00000 -0.00320 -0.00321 3.13839 D14 0.00000 0.00003 0.00000 -0.00349 -0.00345 -0.00345 D15 -0.00000 -0.00003 0.00000 0.00293 0.00286 0.00286 D16 -3.14159 -0.00003 0.00000 0.00263 0.00261 -3.13898 D17 3.14159 -0.00003 0.00000 0.00335 0.00328 -3.13832 D18 -0.00000 0.00003 0.00000 -0.00263 -0.00262 -0.00262 D19 0.00000 0.00002 0.00000 -0.00205 -0.00201 -0.00201 D20 3.14159 0.00000 0.00000 -0.00044 -0.00039 3.14121 D21 3.14159 0.00002 0.00000 -0.00157 -0.00157 3.14002 D22 -0.00000 0.00000 0.00000 0.00004 0.00006 0.00006 D23 -0.00000 -0.00001 0.00000 0.00093 0.00099 0.00099 D24 3.14159 0.00000 0.00000 -0.00023 -0.00013 3.14147 D25 0.00000 -0.00001 0.00000 0.00135 0.00139 0.00139 D26 3.13782 -0.00014 0.00000 0.01200 0.01199 -3.13338 D27 -0.00084 -0.00013 0.00000 0.01194 0.01193 0.01109 D28 0.00361 0.00002 0.00000 -0.00175 -0.00175 0.00187 D29 -3.13504 0.00003 0.00000 -0.00181 -0.00181 -3.13685 D30 -3.13782 0.00017 0.00000 -0.01431 -0.01432 3.13105 D31 0.00084 0.00015 0.00000 -0.01338 -0.01339 -0.01255 D32 -0.00361 0.00002 0.00000 -0.00057 -0.00057 -0.00419 D33 3.13504 -0.00001 0.00000 0.00035 0.00036 3.13540 D34 -0.00108 -0.00003 0.00000 0.00237 0.00237 0.00129 D35 -3.13773 -0.00001 0.00000 0.00091 0.00091 -3.13682 D36 3.13757 -0.00004 0.00000 0.00243 0.00243 3.14000 D37 0.00091 -0.00002 0.00000 0.00097 0.00097 0.00189 D38 -0.00150 0.00000 0.00000 -0.00066 -0.00066 -0.00216 D39 -3.13756 0.00000 0.00000 -0.00073 -0.00073 -3.13829 D40 3.13514 -0.00002 0.00000 0.00081 0.00081 3.13594 D41 -0.00093 -0.00001 0.00000 0.00073 0.00073 -0.00019 D42 0.00150 0.00003 0.00000 -0.00165 -0.00165 -0.00015 D43 -3.13514 -0.00000 0.00000 0.00044 0.00044 -3.13469 D44 3.13756 0.00003 0.00000 -0.00158 -0.00158 3.13598 D45 0.00093 -0.00000 0.00000 0.00052 0.00052 0.00144 D46 0.00108 -0.00004 0.00000 0.00228 0.00227 0.00335 D47 -3.13757 -0.00002 0.00000 0.00134 0.00134 -3.13623 D48 3.13773 -0.00001 0.00000 0.00019 0.00019 3.13792 D49 -0.00091 0.00002 0.00000 -0.00074 -0.00075 -0.00166 Item Value Threshold Converged? Maximum Force 0.062428 0.000450 NO RMS Force 0.008936 0.000300 NO Maximum Displacement 0.651372 0.001800 NO RMS Displacement 0.188731 0.001200 NO Predicted change in Energy= 2.454949D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011606 0.086334 -0.005760 2 7 0 0.018384 -0.007755 1.462249 3 6 0 1.428477 -0.014641 2.589273 4 6 0 0.886495 -0.110072 3.743432 5 7 0 -0.988522 -0.171725 3.450394 6 7 0 -1.003754 -0.097111 2.229875 7 1 0 1.148114 -0.163088 4.785642 8 1 0 2.328913 0.061179 2.006574 9 6 0 -1.374575 0.049935 -0.612939 10 6 0 -2.009758 1.236509 -0.999329 11 6 0 -3.292477 1.206196 -1.550650 12 6 0 -3.952833 -0.013080 -1.719191 13 6 0 -3.324662 -1.201624 -1.336799 14 6 0 -2.041723 -1.169572 -0.788595 15 1 0 -1.553252 -2.096143 -0.496547 16 1 0 -3.830474 -2.153830 -1.471249 17 1 0 -4.949623 -0.037875 -2.150892 18 1 0 -3.773235 2.133248 -1.850754 19 1 0 -1.497001 2.186671 -0.870431 20 1 0 0.518208 1.018597 -0.277671 21 1 0 0.616413 -0.742152 -0.391410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.471037 0.000000 3 C 2.958363 1.805157 0.000000 4 C 3.854925 2.442924 1.278646 0.000000 5 N 3.607194 2.234606 2.570621 1.898779 0.000000 6 N 2.462249 1.281405 2.460024 2.421583 1.222893 7 H 4.930658 3.513596 2.219161 1.075852 2.519559 8 H 3.069208 2.374782 1.075208 2.264193 3.625498 9 C 1.513767 2.500014 4.256223 4.910805 4.087646 10 C 2.529030 3.423583 5.124929 5.717984 4.777665 11 C 3.815461 4.638215 6.396625 6.871948 5.676030 12 C 4.320012 5.088433 6.893573 7.298544 5.961284 13 C 3.815912 4.520614 6.278160 6.688354 5.425446 14 C 2.531065 3.264990 4.978568 5.498752 4.480398 15 H 2.729992 3.266234 4.769239 5.279608 4.427262 16 H 4.682688 5.293841 6.980009 7.322543 6.018970 17 H 5.406553 6.143028 7.946689 8.295091 6.861679 18 H 4.681760 5.471404 7.168338 7.618430 6.416361 19 H 2.726713 3.543063 5.037236 5.678363 4.948748 20 H 1.095306 2.080996 3.180493 4.192707 4.193515 21 H 1.095859 2.081593 3.173829 4.191585 4.202459 6 7 8 9 10 6 N 0.000000 7 H 3.341681 0.000000 8 H 3.343889 3.027837 0.000000 9 C 2.870666 5.962719 4.536277 0.000000 10 C 3.635704 6.737723 5.407487 1.400254 0.000000 11 C 4.607519 7.857632 6.750181 2.427877 1.396511 12 C 4.929426 8.267709 7.303915 2.806274 2.419756 13 C 4.396331 7.653011 6.688478 2.427594 2.790584 14 C 3.367301 6.500784 5.331996 1.401120 2.415504 15 H 3.425121 6.239840 5.098123 2.156646 3.401141 16 H 5.091047 8.240029 7.412123 3.409504 3.877128 17 H 5.896144 9.236535 8.382806 3.892811 3.404844 18 H 5.412583 8.575231 7.510570 3.409684 2.153815 19 H 3.882119 6.671518 5.237603 2.155674 1.087355 20 H 3.138305 5.237394 3.068074 2.152519 2.637970 21 H 3.148357 5.236400 3.054231 2.154184 3.343866 11 12 13 14 15 11 C 0.000000 12 C 1.396822 0.000000 13 C 2.417513 1.397662 0.000000 14 C 2.790948 2.419881 1.395524 0.000000 15 H 3.878335 3.404702 2.155013 1.087396 0.000000 16 H 3.403752 2.158531 1.086563 2.152768 2.477723 17 H 2.157345 1.086541 2.158138 3.404772 4.302170 18 H 1.086561 2.157844 3.403930 3.877491 4.964872 19 H 2.155867 3.404469 3.877936 3.401145 4.299471 20 H 4.022063 4.809630 4.562761 3.406225 3.747060 21 H 4.518774 4.813788 4.078841 2.721420 2.559646 16 17 18 19 20 16 H 0.000000 17 H 2.488308 0.000000 18 H 4.304224 2.487518 0.000000 19 H 4.964477 4.302184 2.478937 0.000000 20 H 5.513616 5.875565 4.704628 2.403503 0.000000 21 H 4.788913 5.879842 5.446707 3.643348 1.767150 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401507 1.184337 -0.623892 2 7 0 1.535347 0.360205 -0.177616 3 6 0 3.303602 0.683648 -0.342703 4 6 0 3.845187 -0.334630 0.209322 5 7 0 2.421352 -1.441693 0.803009 6 7 0 1.472606 -0.764735 0.432770 7 1 0 4.814222 -0.743952 0.434897 8 1 0 3.430762 1.623523 -0.849196 9 6 0 -0.951232 0.577798 -0.317788 10 6 0 -1.682577 1.004491 0.797460 11 6 0 -2.926337 0.439451 1.087348 12 6 0 -3.449671 -0.560059 0.263812 13 6 0 -2.725837 -0.990289 -0.851727 14 6 0 -1.484372 -0.422517 -1.141359 15 1 0 -0.925529 -0.755521 -2.012699 16 1 0 -3.130373 -1.762879 -1.499858 17 1 0 -4.418670 -0.998079 0.486859 18 1 0 -3.486439 0.782038 1.953105 19 1 0 -1.277811 1.783476 1.439089 20 1 0 0.494977 2.162063 -0.139113 21 1 0 0.512101 1.339504 -1.703058 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5229485 0.4931593 0.4770834 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 619.0213545467 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.74D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.849824 0.526889 0.013649 0.000975 Ang= 63.61 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9547968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1747 102. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 1464 205. Error on total polarization charges = 0.00827 SCF Done: E(RB3LYP) = -512.482750315 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0103 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000017442 0.000506753 -0.000838778 2 7 0.045736847 -0.001330201 0.048313565 3 6 -0.037535507 0.001248383 -0.049786570 4 6 -0.048365729 -0.002666130 0.011077919 5 7 0.062001954 0.002164157 0.007784177 6 7 -0.026277215 0.000433329 -0.020837730 7 1 0.002119713 0.000141472 -0.000645221 8 1 0.002473319 -0.000103218 0.003037015 9 6 -0.000675855 0.000371782 0.001646689 10 6 0.000478753 -0.000239222 0.000302323 11 6 -0.000248739 -0.000241517 -0.000359721 12 6 0.000033051 0.000474648 -0.000025357 13 6 0.000620530 -0.000258117 -0.000093635 14 6 -0.000111254 -0.000235632 -0.000582578 15 1 -0.000140666 0.000038669 0.000064577 16 1 -0.000003612 0.000037262 0.000022922 17 1 -0.000011879 -0.000020897 0.000075587 18 1 0.000032065 -0.000026481 0.000022835 19 1 -0.000159529 -0.000029822 0.000067816 20 1 -0.000021924 -0.000209336 0.000015870 21 1 0.000073119 -0.000055882 0.000738295 ------------------------------------------------------------------- Cartesian Forces: Max 0.062001954 RMS 0.015860214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049464934 RMS 0.007357459 Search for a saddle point. Step number 3 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02671 0.00679 0.00840 0.01271 0.01393 Eigenvalues --- 0.01500 0.01893 0.02092 0.02108 0.02114 Eigenvalues --- 0.02127 0.02127 0.02131 0.02135 0.02136 Eigenvalues --- 0.02857 0.03145 0.04851 0.06432 0.10135 Eigenvalues --- 0.13360 0.13969 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16021 0.22000 Eigenvalues --- 0.22000 0.22031 0.22699 0.23477 0.24994 Eigenvalues --- 0.24997 0.25654 0.31019 0.34189 0.34189 Eigenvalues --- 0.35115 0.35115 0.35205 0.35205 0.35217 Eigenvalues --- 0.35668 0.36464 0.36468 0.41806 0.41814 Eigenvalues --- 0.45659 0.45828 0.46142 0.46301 0.64240 Eigenvalues --- 0.69508 0.85281 Eigenvectors required to have negative eigenvalues: R9 R5 D11 D7 D12 1 0.62861 0.61251 0.17022 0.16916 0.16911 D9 D8 A17 D10 A12 1 0.16829 0.16805 0.16803 0.16718 0.08341 RFO step: Lambda0=5.486917407D-02 Lambda=-2.50038753D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.663 Iteration 1 RMS(Cart)= 0.13103488 RMS(Int)= 0.02112665 Iteration 2 RMS(Cart)= 0.05790096 RMS(Int)= 0.00083416 Iteration 3 RMS(Cart)= 0.00139856 RMS(Int)= 0.00012448 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00012448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77986 -0.00105 0.00000 -0.00312 -0.00312 2.77674 R2 2.86060 -0.00028 0.00000 0.00060 0.00060 2.86121 R3 2.06983 -0.00019 0.00000 -0.00117 -0.00117 2.06865 R4 2.07087 -0.00018 0.00000 0.00108 0.00108 2.07195 R5 3.41125 -0.04946 0.00000 0.17132 0.17141 3.58266 R6 2.42150 -0.00032 0.00000 -0.02548 -0.02574 2.39577 R7 2.41629 0.01060 0.00000 -0.02220 -0.02189 2.39440 R8 2.03185 0.00042 0.00000 -0.00169 -0.00169 2.03016 R9 3.58817 -0.04574 0.00000 0.21313 0.21319 3.80136 R10 2.03307 -0.00012 0.00000 -0.00167 -0.00167 2.03140 R11 2.31093 0.00677 0.00000 -0.02728 -0.02757 2.28336 R12 2.64610 -0.00036 0.00000 -0.00263 -0.00263 2.64346 R13 2.64773 0.00015 0.00000 0.00265 0.00265 2.65038 R14 2.63902 0.00017 0.00000 0.00286 0.00286 2.64188 R15 2.05480 -0.00009 0.00000 -0.00024 -0.00024 2.05456 R16 2.63961 -0.00031 0.00000 -0.00264 -0.00264 2.63697 R17 2.05330 -0.00004 0.00000 -0.00008 -0.00008 2.05323 R18 2.64120 0.00022 0.00000 0.00256 0.00256 2.64375 R19 2.05327 -0.00002 0.00000 -0.00004 -0.00004 2.05322 R20 2.63716 -0.00042 0.00000 -0.00316 -0.00316 2.63399 R21 2.05331 -0.00003 0.00000 -0.00004 -0.00004 2.05326 R22 2.05488 -0.00008 0.00000 -0.00003 -0.00003 2.05486 A1 1.98555 -0.00042 0.00000 0.00268 0.00268 1.98822 A2 1.87554 0.00005 0.00000 -0.00095 -0.00095 1.87459 A3 1.87580 -0.00032 0.00000 -0.00618 -0.00618 1.86962 A4 1.92243 0.00027 0.00000 0.00045 0.00045 1.92287 A5 1.92416 0.00041 0.00000 0.00356 0.00357 1.92772 A6 1.87638 0.00001 0.00000 0.00009 0.00008 1.87646 A7 2.24836 -0.00590 0.00000 0.00521 0.00528 2.25363 A8 2.21255 -0.00652 0.00000 -0.01227 -0.01221 2.20034 A9 1.82226 0.01242 0.00000 0.00702 0.00687 1.82913 A10 1.80568 0.00244 0.00000 -0.00380 -0.00325 1.80243 A11 1.89184 0.00274 0.00000 -0.04648 -0.04676 1.84508 A12 2.58567 -0.00518 0.00000 0.05028 0.05001 2.63568 A13 1.85635 -0.00412 0.00000 -0.02601 -0.02548 1.83086 A14 2.45754 -0.00019 0.00000 0.04338 0.04312 2.50066 A15 1.96929 0.00432 0.00000 -0.01737 -0.01763 1.95166 A16 1.73589 0.01296 0.00000 -0.00010 -0.00044 1.73545 A17 2.20459 -0.02369 0.00000 0.02289 0.02230 2.22689 A18 2.10098 -0.00006 0.00000 -0.00218 -0.00219 2.09879 A19 2.10277 0.00001 0.00000 0.00193 0.00193 2.10470 A20 2.07942 0.00005 0.00000 0.00028 0.00027 2.07969 A21 2.10273 -0.00002 0.00000 0.00007 0.00007 2.10280 A22 2.08732 0.00010 0.00000 0.00016 0.00016 2.08748 A23 2.09313 -0.00008 0.00000 -0.00023 -0.00023 2.09290 A24 2.09534 -0.00002 0.00000 -0.00038 -0.00038 2.09496 A25 2.09085 -0.00001 0.00000 0.00008 0.00008 2.09093 A26 2.09699 0.00003 0.00000 0.00030 0.00030 2.09730 A27 2.09071 -0.00000 0.00000 0.00001 0.00001 2.09071 A28 2.09620 0.00003 0.00000 0.00017 0.00017 2.09638 A29 2.09626 -0.00003 0.00000 -0.00018 -0.00018 2.09608 A30 2.09570 0.00001 0.00000 0.00054 0.00054 2.09624 A31 2.09688 -0.00002 0.00000 -0.00034 -0.00034 2.09654 A32 2.09058 0.00001 0.00000 -0.00021 -0.00021 2.09038 A33 2.10247 -0.00002 0.00000 -0.00052 -0.00052 2.10195 A34 2.08758 0.00009 0.00000 0.00061 0.00061 2.08819 A35 2.09313 -0.00006 0.00000 -0.00008 -0.00008 2.09305 D1 3.13370 -0.00015 0.00000 -0.00901 -0.00902 3.12468 D2 -0.01523 -0.00020 0.00000 -0.01708 -0.01706 -0.03229 D3 -1.01654 -0.00005 0.00000 -0.00738 -0.00740 -1.02394 D4 2.11772 -0.00010 0.00000 -0.01545 -0.01544 2.10227 D5 0.99838 -0.00017 0.00000 -0.01083 -0.01084 0.98754 D6 -2.15055 -0.00022 0.00000 -0.01890 -0.01888 -2.16943 D7 1.73349 0.00004 0.00000 0.28880 0.28880 2.02229 D8 -1.40167 -0.00031 0.00000 0.28456 0.28456 -1.11711 D9 -0.37336 0.00008 0.00000 0.28786 0.28786 -0.08550 D10 2.77467 -0.00027 0.00000 0.28362 0.28362 3.05828 D11 -2.44126 -0.00036 0.00000 0.28527 0.28527 -2.15598 D12 0.70677 -0.00071 0.00000 0.28103 0.28103 0.98780 D13 3.13839 -0.00009 0.00000 -0.00577 -0.00580 3.13259 D14 -0.00345 -0.00008 0.00000 -0.00511 -0.00518 -0.00863 D15 0.00286 -0.00000 0.00000 0.00097 0.00099 0.00385 D16 -3.13898 0.00001 0.00000 0.00163 0.00161 -3.13737 D17 -3.13832 0.00009 0.00000 0.00499 0.00493 -3.13339 D18 -0.00262 0.00001 0.00000 -0.00149 -0.00151 -0.00413 D19 -0.00201 0.00002 0.00000 -0.00026 -0.00027 -0.00229 D20 3.14121 0.00000 0.00000 0.00039 0.00042 -3.14156 D21 3.14002 0.00000 0.00000 -0.00141 -0.00146 3.13857 D22 0.00006 -0.00002 0.00000 -0.00076 -0.00076 -0.00071 D23 0.00099 -0.00004 0.00000 -0.00029 -0.00026 0.00073 D24 3.14147 -0.00003 0.00000 -0.00067 -0.00064 3.14083 D25 0.00139 -0.00001 0.00000 0.00127 0.00128 0.00267 D26 -3.13338 -0.00036 0.00000 -0.00445 -0.00445 -3.13783 D27 0.01109 -0.00032 0.00000 -0.00379 -0.00379 0.00730 D28 0.00187 -0.00001 0.00000 -0.00026 -0.00026 0.00161 D29 -3.13685 0.00003 0.00000 0.00040 0.00040 -3.13645 D30 3.13105 0.00038 0.00000 0.00260 0.00261 3.13366 D31 -0.01255 0.00031 0.00000 0.00198 0.00199 -0.01056 D32 -0.00419 0.00003 0.00000 -0.00158 -0.00158 -0.00577 D33 3.13540 -0.00003 0.00000 -0.00220 -0.00220 3.13320 D34 0.00129 0.00001 0.00000 0.00206 0.00206 0.00335 D35 -3.13682 -0.00000 0.00000 0.00011 0.00011 -3.13671 D36 3.14000 -0.00003 0.00000 0.00140 0.00140 3.14140 D37 0.00189 -0.00004 0.00000 -0.00056 -0.00056 0.00133 D38 -0.00216 -0.00003 0.00000 -0.00202 -0.00202 -0.00418 D39 -3.13829 -0.00004 0.00000 -0.00191 -0.00191 -3.14020 D40 3.13594 -0.00001 0.00000 -0.00006 -0.00006 3.13588 D41 -0.00019 -0.00002 0.00000 0.00006 0.00006 -0.00014 D42 -0.00015 0.00005 0.00000 0.00019 0.00019 0.00004 D43 -3.13469 0.00000 0.00000 0.00102 0.00102 -3.13368 D44 3.13598 0.00006 0.00000 0.00007 0.00007 3.13605 D45 0.00144 0.00001 0.00000 0.00090 0.00090 0.00234 D46 0.00335 -0.00005 0.00000 0.00162 0.00163 0.00498 D47 -3.13623 0.00001 0.00000 0.00224 0.00224 -3.13398 D48 3.13792 -0.00000 0.00000 0.00080 0.00080 3.13872 D49 -0.00166 0.00006 0.00000 0.00142 0.00142 -0.00024 Item Value Threshold Converged? Maximum Force 0.049465 0.000450 NO RMS Force 0.007357 0.000300 NO Maximum Displacement 0.635191 0.001800 NO RMS Displacement 0.186722 0.001200 NO Predicted change in Energy= 1.788148D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013430 0.233682 0.010051 2 7 0 0.012569 -0.020260 1.457094 3 6 0 1.491775 -0.033949 2.642864 4 6 0 0.962827 -0.292677 3.764790 5 7 0 -1.003421 -0.473159 3.380343 6 7 0 -0.992017 -0.268372 2.189574 7 1 0 1.181692 -0.442408 4.806538 8 1 0 2.352644 0.179529 2.036663 9 6 0 -1.393133 0.135266 -0.605733 10 6 0 -1.992213 1.263128 -1.176557 11 6 0 -3.267800 1.178742 -1.742442 12 6 0 -3.955146 -0.035645 -1.737356 13 6 0 -3.361571 -1.167886 -1.169077 14 6 0 -2.087693 -1.083192 -0.609721 15 1 0 -1.626255 -1.966732 -0.175172 16 1 0 -3.888849 -2.117911 -1.168738 17 1 0 -4.946037 -0.103032 -2.177941 18 1 0 -3.720804 2.060664 -2.186882 19 1 0 -1.458322 2.210226 -1.181732 20 1 0 0.403105 1.232532 -0.154664 21 1 0 0.666799 -0.488546 -0.456679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.469386 0.000000 3 C 3.044499 1.895861 0.000000 4 C 3.915124 2.510510 1.267060 0.000000 5 N 3.583096 2.221765 2.638708 2.011592 0.000000 6 N 2.441313 1.267785 2.535675 2.510640 1.208305 7 H 4.989159 3.572651 2.223617 1.074970 2.609539 8 H 3.115830 2.419043 1.074313 2.267375 3.673507 9 C 1.514086 2.501088 4.347955 4.983488 4.051032 10 C 2.526535 3.549979 5.329968 5.964034 4.975715 11 C 3.815141 4.736608 6.584458 7.098795 5.839445 12 C 4.320080 5.093870 6.989655 7.384181 5.924098 13 C 3.816384 4.427035 6.274685 6.618871 5.171145 14 C 2.533938 3.132515 4.949022 5.391376 4.179521 15 H 2.734471 3.023043 4.625915 5.002909 3.906452 16 H 4.683846 5.149388 6.915369 7.156112 5.632499 17 H 5.406598 6.148829 8.043032 8.382523 6.824642 18 H 4.680705 5.616661 7.408430 7.930764 6.693163 19 H 2.723011 3.755261 5.326062 6.049344 5.312252 20 H 1.094685 2.078406 3.258120 4.242838 4.169410 21 H 1.096431 2.076014 3.239508 4.236365 4.184807 6 7 8 9 10 6 N 0.000000 7 H 3.406436 0.000000 8 H 3.377981 3.070854 0.000000 9 C 2.852640 6.021305 4.584219 0.000000 10 C 3.831020 6.984265 5.511511 1.398860 0.000000 11 C 4.768026 8.081786 6.846127 2.428030 1.398024 12 C 4.924943 8.329172 7.353756 2.806010 2.419589 13 C 4.207665 7.541587 6.689137 2.426996 2.790166 14 C 3.114561 6.358880 5.321129 1.402522 2.415706 15 H 2.979716 5.918240 5.032920 2.158268 3.401278 16 H 4.805277 8.013840 7.383026 3.409161 3.876688 17 H 5.893793 9.297698 8.432881 3.892525 3.405031 18 H 5.658979 8.899874 7.633071 3.409581 2.155191 19 H 4.210295 7.061552 5.385653 2.154411 1.087227 20 H 3.113604 5.293879 3.116318 2.152656 2.604371 21 H 3.130942 5.288544 3.083043 2.157471 3.264496 11 12 13 14 15 11 C 0.000000 12 C 1.395423 0.000000 13 C 2.417478 1.399014 0.000000 14 C 2.791425 2.419978 1.393850 0.000000 15 H 3.878790 3.404886 2.153445 1.087383 0.000000 16 H 3.403345 2.159526 1.086541 2.151117 2.475755 17 H 2.156173 1.086518 2.159225 3.404432 4.301792 18 H 1.086520 2.156734 3.404190 3.877927 4.965282 19 H 2.156981 3.403937 3.877391 3.401457 4.299807 20 H 3.999934 4.807029 4.578627 3.431287 3.788669 21 H 4.462523 4.817430 4.146900 2.822101 2.742695 16 17 18 19 20 16 H 0.000000 17 H 2.489151 0.000000 18 H 4.304108 2.486535 0.000000 19 H 4.963910 4.302064 2.480226 0.000000 20 H 5.538473 5.872878 4.671438 2.340013 0.000000 21 H 4.890378 5.883477 5.361263 3.510729 1.767161 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.386821 1.188716 -0.603666 2 7 0 1.526816 0.373777 -0.161647 3 6 0 3.382783 0.724551 -0.324849 4 6 0 3.918761 -0.283633 0.224456 5 7 0 2.376219 -1.427491 0.823336 6 7 0 1.459380 -0.739447 0.441234 7 1 0 4.865619 -0.726385 0.475435 8 1 0 3.456970 1.669146 -0.831194 9 6 0 -0.962197 0.563932 -0.316871 10 6 0 -1.851938 1.183047 0.567362 11 6 0 -3.096935 0.608060 0.839104 12 6 0 -3.458887 -0.594127 0.230055 13 6 0 -2.574353 -1.218249 -0.656123 14 6 0 -1.335469 -0.641098 -0.929765 15 1 0 -0.653167 -1.125094 -1.624469 16 1 0 -2.853613 -2.150649 -1.139046 17 1 0 -4.426668 -1.041499 0.439295 18 1 0 -3.781307 1.100758 1.524238 19 1 0 -1.571965 2.119859 1.042821 20 1 0 0.466327 2.160399 -0.105824 21 1 0 0.509388 1.358405 -1.679930 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5684477 0.4963653 0.4613004 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 617.3541196888 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998449 0.054370 0.009574 -0.007250 Ang= 6.38 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9666075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 1778. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1770 932. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 1778. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 1793 147. Error on total polarization charges = 0.00830 SCF Done: E(RB3LYP) = -512.464704873 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0102 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000260022 0.000358499 0.000055265 2 7 0.038455498 0.000049367 0.024109927 3 6 -0.030113784 0.001910632 -0.035051325 4 6 -0.035727213 -0.004967800 0.003651528 5 7 0.038189526 0.002228482 0.014591291 6 7 -0.011071226 0.000812917 -0.006637352 7 1 -0.000151868 0.000045441 -0.000336223 8 1 0.001059678 -0.000098902 0.001103957 9 6 -0.000836472 0.000120712 0.001072182 10 6 0.000151178 -0.000200502 0.000260788 11 6 0.000061595 -0.000378537 -0.000441609 12 6 -0.000083279 0.000180690 -0.000194662 13 6 0.000334200 -0.000064275 -0.000461886 14 6 0.000347166 -0.000325519 -0.001493554 15 1 -0.000405201 0.000216055 0.000045886 16 1 -0.000083108 0.000034046 0.000044570 17 1 -0.000080513 -0.000026571 0.000149305 18 1 0.000035102 0.000067200 0.000116576 19 1 -0.000271106 0.000049536 0.000253429 20 1 0.000146115 0.000067795 -0.000998872 21 1 0.000303733 -0.000079266 0.000160780 ------------------------------------------------------------------- Cartesian Forces: Max 0.038455498 RMS 0.010813496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038900029 RMS 0.005385687 Search for a saddle point. Step number 4 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03286 0.00717 0.00841 0.01275 0.01478 Eigenvalues --- 0.01765 0.01888 0.02095 0.02109 0.02114 Eigenvalues --- 0.02127 0.02128 0.02132 0.02135 0.02137 Eigenvalues --- 0.02851 0.03138 0.04852 0.06438 0.10136 Eigenvalues --- 0.13360 0.13964 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16026 0.22000 Eigenvalues --- 0.22000 0.22047 0.22697 0.23478 0.24994 Eigenvalues --- 0.25001 0.25912 0.31021 0.34189 0.34189 Eigenvalues --- 0.35115 0.35115 0.35205 0.35205 0.35217 Eigenvalues --- 0.35672 0.36464 0.36468 0.41806 0.41814 Eigenvalues --- 0.45659 0.45828 0.46142 0.46301 0.64250 Eigenvalues --- 0.69525 0.85278 Eigenvectors required to have negative eigenvalues: R9 R5 D11 A17 D7 1 0.62252 0.59560 0.18818 0.18752 0.18039 D12 D9 D8 D10 A16 1 0.17553 0.17503 0.16773 0.16237 -0.08622 RFO step: Lambda0=3.491933539D-02 Lambda=-1.58832048D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.761 Iteration 1 RMS(Cart)= 0.13319616 RMS(Int)= 0.02066136 Iteration 2 RMS(Cart)= 0.05577929 RMS(Int)= 0.00080417 Iteration 3 RMS(Cart)= 0.00134075 RMS(Int)= 0.00012394 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00012394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77674 0.00142 0.00000 0.00677 0.00677 2.78351 R2 2.86121 0.00104 0.00000 0.00740 0.00740 2.86861 R3 2.06865 0.00027 0.00000 0.00074 0.00074 2.06939 R4 2.07195 0.00017 0.00000 0.00254 0.00254 2.07450 R5 3.58266 -0.03890 0.00000 0.14369 0.14371 3.72637 R6 2.39577 0.00674 0.00000 -0.00779 -0.00759 2.38818 R7 2.39440 0.00956 0.00000 -0.01494 -0.01514 2.37926 R8 2.03016 0.00021 0.00000 -0.00196 -0.00196 2.02820 R9 3.80136 -0.03522 0.00000 0.19754 0.19742 3.99878 R10 2.03140 -0.00036 0.00000 -0.00310 -0.00310 2.02830 R11 2.28336 0.00817 0.00000 -0.01884 -0.01868 2.26469 R12 2.64346 -0.00013 0.00000 -0.00236 -0.00232 2.64114 R13 2.65038 0.00027 0.00000 0.00341 0.00345 2.65383 R14 2.64188 0.00007 0.00000 0.00276 0.00276 2.64464 R15 2.05456 -0.00009 0.00000 -0.00041 -0.00041 2.05415 R16 2.63697 -0.00030 0.00000 -0.00316 -0.00319 2.63377 R17 2.05323 -0.00001 0.00000 0.00002 0.00002 2.05324 R18 2.64375 -0.00009 0.00000 0.00177 0.00173 2.64548 R19 2.05322 0.00001 0.00000 0.00008 0.00008 2.05330 R20 2.63399 0.00009 0.00000 -0.00192 -0.00192 2.63208 R21 2.05326 0.00001 0.00000 0.00012 0.00012 2.05338 R22 2.05486 -0.00033 0.00000 -0.00141 -0.00141 2.05345 A1 1.98822 0.00350 0.00000 0.03568 0.03561 2.02383 A2 1.87459 -0.00084 0.00000 -0.00368 -0.00368 1.87091 A3 1.86962 -0.00081 0.00000 -0.00415 -0.00421 1.86541 A4 1.92287 -0.00105 0.00000 -0.01100 -0.01113 1.91175 A5 1.92772 -0.00107 0.00000 -0.00763 -0.00778 1.91994 A6 1.87646 0.00013 0.00000 -0.01136 -0.01148 1.86497 A7 2.25363 -0.00212 0.00000 0.01465 0.01449 2.26812 A8 2.20034 0.00077 0.00000 0.01913 0.01897 2.21932 A9 1.82913 0.00134 0.00000 -0.03398 -0.03379 1.79534 A10 1.80243 0.00380 0.00000 0.00911 0.00882 1.81125 A11 1.84508 -0.00036 0.00000 -0.06545 -0.06530 1.77977 A12 2.63568 -0.00344 0.00000 0.05634 0.05648 2.69216 A13 1.83086 0.00026 0.00000 -0.01172 -0.01212 1.81875 A14 2.50066 -0.00005 0.00000 0.05367 0.05387 2.55453 A15 1.95166 -0.00021 0.00000 -0.04195 -0.04175 1.90991 A16 1.73545 0.00165 0.00000 -0.04522 -0.04514 1.69032 A17 2.22689 -0.00705 0.00000 0.08180 0.08219 2.30908 A18 2.09879 -0.00078 0.00000 -0.00734 -0.00769 2.09111 A19 2.10470 0.00131 0.00000 0.01101 0.01065 2.11534 A20 2.07969 -0.00053 0.00000 -0.00358 -0.00374 2.07595 A21 2.10280 0.00034 0.00000 0.00263 0.00271 2.10551 A22 2.08748 -0.00006 0.00000 -0.00050 -0.00054 2.08693 A23 2.09290 -0.00028 0.00000 -0.00212 -0.00216 2.09074 A24 2.09496 0.00011 0.00000 0.00032 0.00033 2.09529 A25 2.09093 -0.00015 0.00000 -0.00118 -0.00118 2.08974 A26 2.09730 0.00004 0.00000 0.00086 0.00085 2.09815 A27 2.09071 -0.00024 0.00000 -0.00203 -0.00206 2.08866 A28 2.09638 0.00018 0.00000 0.00169 0.00171 2.09808 A29 2.09608 0.00006 0.00000 0.00035 0.00036 2.09644 A30 2.09624 0.00015 0.00000 0.00170 0.00170 2.09794 A31 2.09654 -0.00014 0.00000 -0.00147 -0.00147 2.09507 A32 2.09038 -0.00001 0.00000 -0.00021 -0.00021 2.09017 A33 2.10195 0.00016 0.00000 0.00093 0.00101 2.10296 A34 2.08819 0.00013 0.00000 0.00160 0.00156 2.08975 A35 2.09305 -0.00029 0.00000 -0.00253 -0.00257 2.09048 D1 3.12468 -0.00028 0.00000 -0.01405 -0.01397 3.11070 D2 -0.03229 -0.00057 0.00000 -0.03477 -0.03485 -0.06714 D3 -1.02394 0.00006 0.00000 -0.00748 -0.00737 -1.03131 D4 2.10227 -0.00023 0.00000 -0.02820 -0.02824 2.07403 D5 0.98754 -0.00060 0.00000 -0.02445 -0.02441 0.96313 D6 -2.16943 -0.00089 0.00000 -0.04517 -0.04528 -2.21471 D7 2.02229 -0.00038 0.00000 0.30322 0.30324 2.32553 D8 -1.11711 -0.00108 0.00000 0.25797 0.25791 -0.85920 D9 -0.08550 -0.00095 0.00000 0.29140 0.29151 0.20601 D10 3.05828 -0.00165 0.00000 0.24615 0.24618 -2.97872 D11 -2.15598 0.00021 0.00000 0.31705 0.31704 -1.83894 D12 0.98780 -0.00048 0.00000 0.27180 0.27171 1.25952 D13 3.13259 -0.00019 0.00000 -0.01391 -0.01388 3.11870 D14 -0.00863 -0.00019 0.00000 -0.01351 -0.01349 -0.02212 D15 0.00385 0.00005 0.00000 0.00312 0.00289 0.00674 D16 -3.13737 0.00005 0.00000 0.00352 0.00329 -3.13408 D17 -3.13339 0.00017 0.00000 0.01016 0.00992 -3.12347 D18 -0.00413 -0.00009 0.00000 -0.00621 -0.00624 -0.01037 D19 -0.00229 -0.00002 0.00000 -0.00053 -0.00051 -0.00280 D20 -3.14156 -0.00002 0.00000 0.00013 0.00024 -3.14132 D21 3.13857 -0.00001 0.00000 -0.00142 -0.00151 3.13706 D22 -0.00071 -0.00001 0.00000 -0.00076 -0.00076 -0.00147 D23 0.00073 -0.00005 0.00000 -0.00207 -0.00187 -0.00114 D24 3.14083 -0.00005 0.00000 -0.00236 -0.00218 3.13865 D25 0.00267 0.00007 0.00000 0.00565 0.00569 0.00836 D26 -3.13783 -0.00065 0.00000 -0.03768 -0.03743 3.10793 D27 0.00730 -0.00068 0.00000 -0.04107 -0.04086 -0.03356 D28 0.00161 0.00004 0.00000 0.00694 0.00689 0.00850 D29 -3.13645 0.00001 0.00000 0.00355 0.00346 -3.13299 D30 3.13366 0.00068 0.00000 0.03784 0.03803 -3.11150 D31 -0.01056 0.00063 0.00000 0.03750 0.03765 0.02709 D32 -0.00577 -0.00001 0.00000 -0.00691 -0.00690 -0.01267 D33 3.13320 -0.00006 0.00000 -0.00725 -0.00728 3.12591 D34 0.00335 -0.00001 0.00000 -0.00185 -0.00180 0.00155 D35 -3.13671 -0.00009 0.00000 -0.00680 -0.00679 3.13968 D36 3.14140 0.00002 0.00000 0.00156 0.00164 -3.14014 D37 0.00133 -0.00007 0.00000 -0.00339 -0.00335 -0.00201 D38 -0.00418 -0.00005 0.00000 -0.00336 -0.00337 -0.00755 D39 -3.14020 -0.00010 0.00000 -0.00555 -0.00557 3.13741 D40 3.13588 0.00004 0.00000 0.00161 0.00164 3.13752 D41 -0.00014 -0.00002 0.00000 -0.00058 -0.00056 -0.00070 D42 0.00004 0.00007 0.00000 0.00339 0.00336 0.00340 D43 -3.13368 -0.00003 0.00000 0.00006 0.00008 -3.13360 D44 3.13605 0.00013 0.00000 0.00559 0.00557 -3.14156 D45 0.00234 0.00003 0.00000 0.00226 0.00228 0.00462 D46 0.00498 -0.00004 0.00000 0.00179 0.00183 0.00681 D47 -3.13398 0.00001 0.00000 0.00213 0.00221 -3.13178 D48 3.13872 0.00006 0.00000 0.00510 0.00510 -3.13937 D49 -0.00024 0.00010 0.00000 0.00543 0.00547 0.00523 Item Value Threshold Converged? Maximum Force 0.038900 0.000450 NO RMS Force 0.005386 0.000300 NO Maximum Displacement 0.665675 0.001800 NO RMS Displacement 0.185967 0.001200 NO Predicted change in Energy= 1.198393D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085635 0.370198 0.073555 2 7 0 0.015929 -0.031445 1.487065 3 6 0 1.578952 -0.049553 2.689175 4 6 0 1.109071 -0.451522 3.785915 5 7 0 -0.947706 -0.753086 3.390375 6 7 0 -0.921572 -0.423227 2.238541 7 1 0 1.315164 -0.695750 4.810571 8 1 0 2.362788 0.291936 2.040398 9 6 0 -1.454621 0.216575 -0.564105 10 6 0 -1.988174 1.260960 -1.324340 11 6 0 -3.230807 1.122831 -1.953100 12 6 0 -3.950542 -0.063623 -1.823493 13 6 0 -3.419916 -1.117242 -1.069752 14 6 0 -2.180779 -0.979907 -0.448731 15 1 0 -1.771305 -1.805468 0.127084 16 1 0 -3.972555 -2.047577 -0.970906 17 1 0 -4.917343 -0.172258 -2.307344 18 1 0 -3.632552 1.944843 -2.539142 19 1 0 -1.431052 2.188665 -1.427141 20 1 0 0.232358 1.416191 0.010571 21 1 0 0.655020 -0.221539 -0.479972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.472970 0.000000 3 C 3.128659 1.971912 0.000000 4 C 3.985494 2.579949 1.259049 0.000000 5 N 3.606415 2.252099 2.714892 2.116064 0.000000 6 N 2.452647 1.263771 2.568136 2.553171 1.198421 7 H 5.053494 3.629739 2.233266 1.073332 2.672232 8 H 3.141555 2.432797 1.073278 2.274064 3.724766 9 C 1.518004 2.536007 4.456144 5.093285 4.103062 10 C 2.523336 3.686562 5.527218 6.216127 5.231395 11 C 3.816530 4.869126 6.786677 7.365422 6.106091 12 C 4.327182 5.166597 7.137203 7.564101 6.056138 13 C 3.825841 4.418291 6.344932 6.673261 5.112452 14 C 2.546605 3.077729 4.984735 5.388370 4.038645 15 H 2.752793 2.861977 4.568562 4.849411 3.526314 16 H 4.695177 5.100433 6.943163 7.141265 5.463167 17 H 5.413718 6.225315 8.196469 8.574583 6.968456 18 H 4.678282 5.781650 7.646744 8.260261 7.046020 19 H 2.714601 3.938938 5.569003 6.371716 5.665331 20 H 1.095075 2.079069 3.337161 4.302349 4.185856 21 H 1.097777 2.076971 3.305559 4.296144 4.222661 6 7 8 9 10 6 N 0.000000 7 H 3.419444 0.000000 8 H 3.367156 3.122002 0.000000 9 C 2.923750 6.114834 4.621875 0.000000 10 C 4.082676 7.237257 5.584921 1.397632 0.000000 11 C 5.029187 8.349871 6.922913 2.430112 1.399484 12 C 5.079773 8.493412 7.410413 2.809660 2.419620 13 C 4.203353 7.561537 6.715540 2.428401 2.787570 14 C 3.019424 6.321599 5.334543 1.404346 2.413560 15 H 2.662871 5.717763 5.015037 2.160253 3.399507 16 H 4.716732 7.950653 7.394447 3.410552 3.874158 17 H 6.057577 9.475384 8.492270 3.896218 3.405942 18 H 5.981925 9.245048 7.723237 3.410434 2.155787 19 H 4.529765 7.400716 5.478561 2.152794 1.087010 20 H 3.111087 5.354696 3.150060 2.148309 2.595544 21 H 3.149069 5.352618 3.087458 2.156295 3.145987 11 12 13 14 15 11 C 0.000000 12 C 1.393733 0.000000 13 C 2.415367 1.399930 0.000000 14 C 2.790555 2.421076 1.392835 0.000000 15 H 3.877145 3.404094 2.150347 1.086638 0.000000 16 H 3.400939 2.159505 1.086602 2.150127 2.471781 17 H 2.155724 1.086562 2.160305 3.405220 4.300160 18 H 1.086530 2.155738 3.403041 3.877065 4.963652 19 H 2.156793 3.402606 3.874575 3.399886 4.299359 20 H 3.991939 4.801072 4.574329 3.431542 3.795699 21 H 4.367733 4.800124 4.213696 2.935619 2.960474 16 17 18 19 20 16 H 0.000000 17 H 2.489079 0.000000 18 H 4.302835 2.487275 0.000000 19 H 4.961162 4.301504 2.478427 0.000000 20 H 5.535547 5.866457 4.660262 2.330378 0.000000 21 H 4.998988 5.864550 5.226535 3.325343 1.761089 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351789 1.206978 -0.455867 2 7 0 1.535387 0.395650 -0.123474 3 6 0 3.452680 0.820792 -0.301460 4 6 0 4.029981 -0.203126 0.149675 5 7 0 2.445103 -1.487577 0.711882 6 7 0 1.549673 -0.758428 0.391324 7 1 0 4.968079 -0.679262 0.362531 8 1 0 3.423807 1.803768 -0.731401 9 6 0 -0.994206 0.543722 -0.226251 10 6 0 -2.009193 1.241798 0.433950 11 6 0 -3.269356 0.662014 0.619409 12 6 0 -3.522392 -0.624166 0.145909 13 6 0 -2.513422 -1.327414 -0.522841 14 6 0 -1.261343 -0.746977 -0.710938 15 1 0 -0.486097 -1.295515 -1.239032 16 1 0 -2.706507 -2.327616 -0.901017 17 1 0 -4.498635 -1.078318 0.291897 18 1 0 -4.047206 1.217264 1.136319 19 1 0 -1.816053 2.244666 0.806164 20 1 0 0.412778 2.126223 0.136128 21 1 0 0.451465 1.499547 -1.509234 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6573762 0.4837635 0.4358403 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 612.8823366356 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.74D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999905 0.010185 0.003447 -0.008632 Ang= 1.58 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9720000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1794. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1794 92. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1794. Iteration 1 A^-1*A deviation from orthogonality is 4.59D-15 for 1586 1578. Error on total polarization charges = 0.00834 SCF Done: E(RB3LYP) = -512.452276940 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0102 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.001637714 0.001100547 0.001685446 2 7 0.021604453 -0.002381910 0.018773029 3 6 -0.020309750 0.000101931 -0.016002968 4 6 -0.018889204 -0.002999728 -0.002473348 5 7 0.028885476 0.005545699 0.001088231 6 7 -0.008604731 0.001274744 -0.005125612 7 1 -0.001345019 -0.000258023 -0.000054695 8 1 0.000289862 -0.000195251 0.000615736 9 6 -0.000600198 -0.003518072 0.002089085 10 6 -0.000753998 0.001072802 0.000066427 11 6 0.001430221 0.000432443 0.000157497 12 6 -0.000218993 -0.001263409 0.000280375 13 6 -0.000995174 0.000536073 -0.001030612 14 6 0.001665916 0.000239847 -0.000968158 15 1 -0.000627334 0.000209901 -0.000288726 16 1 0.000041267 0.000000311 0.000059765 17 1 -0.000003762 -0.000006749 0.000095674 18 1 0.000111871 0.000102004 0.000114459 19 1 -0.000256546 0.000349925 0.000184010 20 1 0.000168099 0.000205152 -0.000479356 21 1 0.000045260 -0.000548235 0.001213741 ------------------------------------------------------------------- Cartesian Forces: Max 0.028885476 RMS 0.006754785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023139836 RMS 0.003473291 Search for a saddle point. Step number 5 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03245 0.00700 0.00838 0.01269 0.01494 Eigenvalues --- 0.01756 0.01869 0.02096 0.02110 0.02114 Eigenvalues --- 0.02127 0.02128 0.02132 0.02135 0.02137 Eigenvalues --- 0.02839 0.03122 0.04850 0.06439 0.10132 Eigenvalues --- 0.13355 0.13966 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16029 0.22000 Eigenvalues --- 0.22000 0.22042 0.22691 0.23472 0.24985 Eigenvalues --- 0.25006 0.25951 0.31021 0.34189 0.34189 Eigenvalues --- 0.35115 0.35115 0.35205 0.35205 0.35217 Eigenvalues --- 0.35694 0.36464 0.36468 0.41805 0.41814 Eigenvalues --- 0.45661 0.45828 0.46146 0.46301 0.64243 Eigenvalues --- 0.69593 0.85261 Eigenvectors required to have negative eigenvalues: R9 R5 D11 D7 A17 1 0.62239 0.59990 0.18225 0.17834 0.17673 D12 D9 D8 D10 A12 1 0.17295 0.17292 0.16904 0.16362 0.09156 RFO step: Lambda0=1.895233416D-02 Lambda=-8.08631459D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.850 Iteration 1 RMS(Cart)= 0.12424172 RMS(Int)= 0.01435879 Iteration 2 RMS(Cart)= 0.03879624 RMS(Int)= 0.00040934 Iteration 3 RMS(Cart)= 0.00068258 RMS(Int)= 0.00013719 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00013719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78351 -0.00323 0.00000 -0.01314 -0.01314 2.77037 R2 2.86861 0.00005 0.00000 0.00427 0.00427 2.87288 R3 2.06939 0.00027 0.00000 0.00139 0.00139 2.07078 R4 2.07450 -0.00028 0.00000 0.00053 0.00053 2.07503 R5 3.72637 -0.02314 0.00000 0.15897 0.15907 3.88544 R6 2.38818 -0.00334 0.00000 -0.02578 -0.02579 2.36239 R7 2.37926 -0.00073 0.00000 -0.02913 -0.02908 2.35018 R8 2.02820 -0.00022 0.00000 -0.00359 -0.00359 2.02461 R9 3.99878 -0.02306 0.00000 0.18906 0.18898 4.18776 R10 2.02830 -0.00025 0.00000 -0.00323 -0.00323 2.02507 R11 2.26469 -0.00237 0.00000 -0.03234 -0.03242 2.23227 R12 2.64114 0.00076 0.00000 0.00102 0.00104 2.64218 R13 2.65383 -0.00054 0.00000 0.00073 0.00074 2.65457 R14 2.64464 -0.00108 0.00000 -0.00167 -0.00167 2.64297 R15 2.05415 0.00015 0.00000 0.00062 0.00062 2.05477 R16 2.63377 0.00069 0.00000 0.00017 0.00015 2.63392 R17 2.05324 -0.00003 0.00000 -0.00009 -0.00009 2.05316 R18 2.64548 -0.00085 0.00000 -0.00142 -0.00144 2.64404 R19 2.05330 -0.00004 0.00000 -0.00015 -0.00015 2.05315 R20 2.63208 0.00092 0.00000 0.00156 0.00155 2.63363 R21 2.05338 -0.00002 0.00000 0.00001 0.00001 2.05339 R22 2.05345 -0.00055 0.00000 -0.00319 -0.00319 2.05026 A1 2.02383 0.00148 0.00000 0.02951 0.02949 2.05332 A2 1.87091 -0.00071 0.00000 -0.00774 -0.00787 1.86303 A3 1.86541 -0.00080 0.00000 -0.01338 -0.01339 1.85202 A4 1.91175 -0.00001 0.00000 -0.00113 -0.00118 1.91057 A5 1.91994 -0.00031 0.00000 -0.00571 -0.00564 1.91430 A6 1.86497 0.00026 0.00000 -0.00413 -0.00422 1.86076 A7 2.26812 -0.00075 0.00000 0.01930 0.01896 2.28708 A8 2.21932 -0.00353 0.00000 -0.00698 -0.00726 2.21206 A9 1.79534 0.00427 0.00000 -0.01341 -0.01350 1.78184 A10 1.81125 0.00095 0.00000 0.00142 0.00164 1.81289 A11 1.77977 0.00020 0.00000 -0.06446 -0.06457 1.71520 A12 2.69216 -0.00115 0.00000 0.06305 0.06294 2.75510 A13 1.81875 -0.00141 0.00000 -0.01865 -0.01858 1.80017 A14 2.55453 0.00207 0.00000 0.07183 0.07179 2.62631 A15 1.90991 -0.00066 0.00000 -0.05318 -0.05322 1.85669 A16 1.69032 0.00527 0.00000 -0.01634 -0.01653 1.67378 A17 2.30908 -0.00908 0.00000 0.04689 0.04683 2.35591 A18 2.09111 -0.00256 0.00000 -0.02267 -0.02282 2.06829 A19 2.11534 0.00271 0.00000 0.02416 0.02394 2.13928 A20 2.07595 -0.00016 0.00000 -0.00269 -0.00276 2.07318 A21 2.10551 0.00012 0.00000 0.00208 0.00212 2.10763 A22 2.08693 0.00016 0.00000 0.00140 0.00137 2.08830 A23 2.09074 -0.00028 0.00000 -0.00347 -0.00350 2.08723 A24 2.09529 0.00016 0.00000 0.00095 0.00096 2.09624 A25 2.08974 -0.00026 0.00000 -0.00281 -0.00282 2.08692 A26 2.09815 0.00009 0.00000 0.00184 0.00183 2.09997 A27 2.08866 -0.00017 0.00000 -0.00236 -0.00237 2.08628 A28 2.09808 0.00013 0.00000 0.00190 0.00190 2.09999 A29 2.09644 0.00004 0.00000 0.00047 0.00048 2.09692 A30 2.09794 0.00013 0.00000 0.00220 0.00221 2.10014 A31 2.09507 -0.00000 0.00000 -0.00062 -0.00062 2.09445 A32 2.09017 -0.00013 0.00000 -0.00158 -0.00158 2.08858 A33 2.10296 -0.00009 0.00000 -0.00019 -0.00014 2.10281 A34 2.08975 0.00051 0.00000 0.00591 0.00588 2.09563 A35 2.09048 -0.00042 0.00000 -0.00573 -0.00575 2.08472 D1 3.11070 -0.00056 0.00000 -0.04074 -0.04074 3.06996 D2 -0.06714 -0.00099 0.00000 -0.08898 -0.08903 -0.15617 D3 -1.03131 -0.00012 0.00000 -0.02816 -0.02817 -1.05949 D4 2.07403 -0.00054 0.00000 -0.07639 -0.07647 1.99756 D5 0.96313 -0.00054 0.00000 -0.04292 -0.04282 0.92031 D6 -2.21471 -0.00097 0.00000 -0.09116 -0.09112 -2.30583 D7 2.32553 -0.00073 0.00000 0.27551 0.27556 2.60109 D8 -0.85920 -0.00109 0.00000 0.24279 0.24279 -0.61640 D9 0.20601 -0.00084 0.00000 0.26557 0.26555 0.47157 D10 -2.97872 -0.00120 0.00000 0.23285 0.23278 -2.74593 D11 -1.83894 -0.00097 0.00000 0.27459 0.27463 -1.56432 D12 1.25952 -0.00132 0.00000 0.24187 0.24186 1.50137 D13 3.11870 -0.00032 0.00000 -0.03095 -0.03126 3.08744 D14 -0.02212 -0.00033 0.00000 -0.03191 -0.03204 -0.05416 D15 0.00674 0.00014 0.00000 0.00854 0.00837 0.01511 D16 -3.13408 0.00012 0.00000 0.00757 0.00759 -3.12649 D17 -3.12347 0.00028 0.00000 0.02600 0.02541 -3.09806 D18 -0.01037 -0.00010 0.00000 -0.01137 -0.01127 -0.02165 D19 -0.00280 -0.00006 0.00000 -0.00442 -0.00432 -0.00712 D20 -3.14132 -0.00002 0.00000 -0.00114 -0.00094 3.14092 D21 3.13706 -0.00003 0.00000 -0.00250 -0.00257 3.13449 D22 -0.00147 0.00001 0.00000 0.00078 0.00081 -0.00065 D23 -0.00114 -0.00001 0.00000 0.00056 0.00084 -0.00031 D24 3.13865 -0.00003 0.00000 -0.00113 -0.00068 3.13797 D25 0.00836 0.00005 0.00000 0.00845 0.00846 0.01681 D26 3.10793 -0.00035 0.00000 -0.03286 -0.03242 3.07551 D27 -0.03356 -0.00042 0.00000 -0.03902 -0.03867 -0.07223 D28 0.00850 -0.00008 0.00000 -0.00155 -0.00160 0.00690 D29 -3.13299 -0.00014 0.00000 -0.00772 -0.00785 -3.14084 D30 -3.11150 0.00046 0.00000 0.03290 0.03329 -3.07821 D31 0.02709 0.00039 0.00000 0.03000 0.03030 0.05739 D32 -0.01267 0.00006 0.00000 -0.00004 -0.00005 -0.01272 D33 3.12591 -0.00002 0.00000 -0.00294 -0.00304 3.12287 D34 0.00155 0.00005 0.00000 0.00153 0.00161 0.00316 D35 3.13968 -0.00004 0.00000 -0.00510 -0.00508 3.13460 D36 -3.14014 0.00012 0.00000 0.00771 0.00785 -3.13229 D37 -0.00201 0.00002 0.00000 0.00109 0.00116 -0.00085 D38 -0.00755 0.00000 0.00000 0.00010 0.00007 -0.00748 D39 3.13741 -0.00007 0.00000 -0.00504 -0.00508 3.13233 D40 3.13752 0.00010 0.00000 0.00677 0.00682 -3.13884 D41 -0.00070 0.00002 0.00000 0.00163 0.00167 0.00097 D42 0.00340 -0.00003 0.00000 -0.00169 -0.00173 0.00166 D43 -3.13360 -0.00003 0.00000 -0.00195 -0.00192 -3.13552 D44 -3.14156 0.00005 0.00000 0.00344 0.00341 -3.13816 D45 0.00462 0.00005 0.00000 0.00319 0.00323 0.00785 D46 0.00681 -0.00000 0.00000 0.00168 0.00174 0.00855 D47 -3.13178 0.00007 0.00000 0.00456 0.00469 -3.12709 D48 -3.13937 -0.00000 0.00000 0.00193 0.00193 -3.13744 D49 0.00523 0.00008 0.00000 0.00481 0.00488 0.01011 Item Value Threshold Converged? Maximum Force 0.023140 0.000450 NO RMS Force 0.003473 0.000300 NO Maximum Displacement 0.513703 0.001800 NO RMS Displacement 0.160360 0.001200 NO Predicted change in Energy= 6.835353D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166919 0.494338 0.149262 2 7 0 0.019435 -0.033125 1.504350 3 6 0 1.676900 -0.075884 2.720275 4 6 0 1.257626 -0.577320 3.778325 5 7 0 -0.887233 -0.935094 3.351083 6 7 0 -0.863601 -0.512168 2.248375 7 1 0 1.425783 -0.912345 4.782244 8 1 0 2.380403 0.355776 2.037191 9 6 0 -1.518838 0.278870 -0.511869 10 6 0 -1.977792 1.237654 -1.420167 11 6 0 -3.177107 1.048869 -2.114494 12 6 0 -3.933288 -0.102817 -1.903486 13 6 0 -3.479241 -1.070202 -1.000337 14 6 0 -2.280594 -0.884683 -0.313965 15 1 0 -1.935266 -1.650263 0.372874 16 1 0 -4.059864 -1.973531 -0.834242 17 1 0 -4.869775 -0.249044 -2.434573 18 1 0 -3.518908 1.809478 -2.810982 19 1 0 -1.398919 2.143256 -1.584772 20 1 0 0.050074 1.567448 0.195583 21 1 0 0.621847 0.040785 -0.465450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466018 0.000000 3 C 3.214799 2.056087 0.000000 4 C 4.043251 2.645794 1.243662 0.000000 5 N 3.579635 2.246335 2.776858 2.216069 0.000000 6 N 2.429958 1.250124 2.620530 2.616218 1.181266 7 H 5.097057 3.673614 2.239295 1.071622 2.720071 8 H 3.173693 2.451394 1.071378 2.272188 3.751014 9 C 1.520265 2.555145 4.559095 5.181465 4.098175 10 C 2.508961 3.762525 5.676743 6.386421 5.354902 11 C 3.807010 4.948194 6.942726 7.552262 6.249173 12 C 4.330808 5.219408 7.270082 7.710623 6.130386 13 C 3.839380 4.426027 6.435636 6.746588 5.066717 14 C 2.565911 3.053122 5.051982 5.418515 3.921297 15 H 2.788613 2.777810 4.586578 4.789870 3.237216 16 H 4.713032 5.086735 7.010429 7.176411 5.353586 17 H 5.417164 6.282206 8.334350 8.732291 7.057274 18 H 4.661380 5.876831 7.819579 8.481217 7.240817 19 H 2.691399 4.036215 5.737480 6.574311 5.839583 20 H 1.095809 2.067763 3.423620 4.346752 4.135027 21 H 1.098058 2.061183 3.357916 4.335423 4.218482 6 7 8 9 10 6 N 0.000000 7 H 3.438301 0.000000 8 H 3.364741 3.170922 0.000000 9 C 2.945170 6.173931 4.659153 0.000000 10 C 4.214439 7.394371 5.632486 1.398181 0.000000 11 C 5.179168 8.520444 6.971570 2.431288 1.398602 12 C 5.179623 8.606623 7.456670 2.812801 2.419592 13 C 4.207981 7.584354 6.752438 2.429357 2.785104 14 C 2.951648 6.301535 5.365777 1.404740 2.412403 15 H 2.441563 5.593185 5.041739 2.162808 3.399540 16 H 4.674849 7.922333 7.426159 3.410872 3.871697 17 H 6.168360 9.599816 8.539763 3.899264 3.406297 18 H 6.167479 9.461257 7.773024 3.410126 2.153227 19 H 4.693704 7.606217 5.531453 2.154399 1.087338 20 H 3.061627 5.392533 3.207819 2.149979 2.613743 21 H 3.142795 5.393799 3.074891 2.154384 3.016969 11 12 13 14 15 11 C 0.000000 12 C 1.393813 0.000000 13 C 2.413108 1.399167 0.000000 14 C 2.790029 2.422661 1.393657 0.000000 15 H 3.874853 3.401249 2.146169 1.084948 0.000000 16 H 3.399000 2.158442 1.086606 2.149902 2.464863 17 H 2.156885 1.086482 2.159842 3.406593 4.296105 18 H 1.086485 2.156880 3.401847 3.876470 4.961318 19 H 2.154122 3.401389 3.872417 3.400105 4.302422 20 H 4.002509 4.802401 4.565467 3.421199 3.785059 21 H 4.262350 4.778893 4.282443 3.050181 3.178247 16 17 18 19 20 16 H 0.000000 17 H 2.488145 0.000000 18 H 4.302474 2.490791 0.000000 19 H 4.959018 4.300245 2.471711 0.000000 20 H 5.521835 5.867051 4.672863 2.366601 0.000000 21 H 5.109980 5.841177 5.076972 3.123581 1.759144 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332603 1.211179 -0.289126 2 7 0 1.540838 0.405397 -0.088901 3 6 0 3.530013 0.877739 -0.307007 4 6 0 4.122808 -0.154413 0.053482 5 7 0 2.466861 -1.520241 0.604223 6 7 0 1.595987 -0.762652 0.353174 7 1 0 5.031345 -0.695244 0.227942 8 1 0 3.411916 1.879643 -0.667688 9 6 0 -1.011463 0.519043 -0.129000 10 6 0 -2.096727 1.268369 0.335351 11 6 0 -3.371673 0.700524 0.425649 12 6 0 -3.573270 -0.627804 0.054680 13 6 0 -2.494176 -1.383823 -0.416128 14 6 0 -1.225394 -0.815316 -0.512424 15 1 0 -0.401642 -1.410571 -0.892182 16 1 0 -2.643891 -2.418380 -0.712760 17 1 0 -4.560473 -1.074978 0.131545 18 1 0 -4.200033 1.298523 0.795333 19 1 0 -1.947224 2.302796 0.635205 20 1 0 0.395315 2.053158 0.409398 21 1 0 0.412556 1.634545 -1.299126 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7485078 0.4739244 0.4195223 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 610.5637344573 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.74D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999985 0.003805 0.001510 -0.003747 Ang= 0.64 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9991875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1806. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1787 1625. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1806. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 1804 112. Error on total polarization charges = 0.00832 SCF Done: E(RB3LYP) = -512.445087534 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0099 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.001270914 0.001723643 0.002198886 2 7 0.013599326 0.000560746 -0.001047291 3 6 -0.008244011 0.001041642 -0.008917968 4 6 -0.009808971 -0.002542211 0.000962578 5 7 0.011166775 -0.001251853 0.010532128 6 7 -0.001664538 0.002740364 -0.000857266 7 1 -0.003051569 -0.000764197 0.000018696 8 1 -0.000612089 -0.000142988 -0.000405443 9 6 0.000040955 -0.005083765 0.001141928 10 6 -0.001797281 0.001717986 -0.000436548 11 6 0.001634321 0.001290009 0.000672871 12 6 -0.000409318 -0.001841108 0.000939326 13 6 -0.001600000 0.000866143 -0.001603528 14 6 0.002654189 0.001342910 -0.001142620 15 1 -0.000441106 -0.000182829 -0.000435720 16 1 0.000078618 -0.000019266 0.000130436 17 1 0.000058193 0.000002839 -0.000081758 18 1 -0.000047512 -0.000019559 -0.000076743 19 1 0.000035175 0.000024967 -0.000052844 20 1 -0.000203166 0.000677737 -0.001864051 21 1 -0.000117077 -0.000141212 0.000324930 ------------------------------------------------------------------- Cartesian Forces: Max 0.013599326 RMS 0.003495992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012992040 RMS 0.002130284 Search for a saddle point. Step number 6 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03264 0.00592 0.00830 0.01256 0.01502 Eigenvalues --- 0.01839 0.01915 0.02097 0.02110 0.02114 Eigenvalues --- 0.02127 0.02127 0.02132 0.02135 0.02137 Eigenvalues --- 0.02816 0.03094 0.04847 0.06440 0.10128 Eigenvalues --- 0.13346 0.13980 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16007 0.16028 0.22000 Eigenvalues --- 0.22000 0.22039 0.22684 0.23456 0.24921 Eigenvalues --- 0.24950 0.26028 0.31021 0.34189 0.34189 Eigenvalues --- 0.35115 0.35115 0.35205 0.35205 0.35217 Eigenvalues --- 0.35699 0.36464 0.36468 0.41801 0.41814 Eigenvalues --- 0.45664 0.45828 0.46149 0.46301 0.64225 Eigenvalues --- 0.69651 0.85273 Eigenvectors required to have negative eigenvalues: R9 R5 A17 D11 D12 1 0.61078 0.60598 0.19326 0.17978 0.17346 D7 D8 D9 D10 A12 1 0.17298 0.16666 0.15925 0.15293 0.09678 RFO step: Lambda0=5.460736272D-03 Lambda=-3.66840644D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10262000 RMS(Int)= 0.00451106 Iteration 2 RMS(Cart)= 0.01279374 RMS(Int)= 0.00046687 Iteration 3 RMS(Cart)= 0.00006974 RMS(Int)= 0.00046420 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00046420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77037 0.00057 0.00000 -0.00029 -0.00029 2.77009 R2 2.87288 0.00050 0.00000 0.00556 0.00556 2.87844 R3 2.07078 0.00054 0.00000 0.00318 0.00318 2.07396 R4 2.07503 -0.00021 0.00000 -0.00012 -0.00012 2.07491 R5 3.88544 -0.01009 0.00000 0.13538 0.13569 4.02113 R6 2.36239 0.00544 0.00000 -0.00007 0.00032 2.36271 R7 2.35018 0.00510 0.00000 -0.00898 -0.00924 2.34094 R8 2.02461 -0.00020 0.00000 -0.00306 -0.00306 2.02155 R9 4.18776 -0.01299 0.00000 0.11738 0.11695 4.30472 R10 2.02507 -0.00022 0.00000 -0.00281 -0.00281 2.02226 R11 2.23227 0.00714 0.00000 -0.00563 -0.00549 2.22678 R12 2.64218 0.00167 0.00000 0.00598 0.00598 2.64816 R13 2.65457 -0.00161 0.00000 -0.00489 -0.00489 2.64969 R14 2.64297 -0.00125 0.00000 -0.00424 -0.00425 2.63873 R15 2.05477 0.00005 0.00000 0.00039 0.00039 2.05516 R16 2.63392 0.00097 0.00000 0.00280 0.00280 2.63673 R17 2.05316 0.00005 0.00000 0.00025 0.00025 2.05341 R18 2.64404 -0.00132 0.00000 -0.00471 -0.00472 2.63933 R19 2.05315 -0.00001 0.00000 -0.00008 -0.00008 2.05307 R20 2.63363 0.00147 0.00000 0.00521 0.00521 2.63884 R21 2.05339 -0.00001 0.00000 0.00001 0.00001 2.05340 R22 2.05026 -0.00029 0.00000 -0.00255 -0.00255 2.04771 A1 2.05332 0.00231 0.00000 0.03633 0.03625 2.08957 A2 1.86303 -0.00000 0.00000 0.00690 0.00677 1.86981 A3 1.85202 -0.00016 0.00000 -0.00269 -0.00250 1.84953 A4 1.91057 -0.00098 0.00000 -0.01093 -0.01137 1.89920 A5 1.91430 -0.00132 0.00000 -0.02094 -0.02104 1.89326 A6 1.86076 0.00003 0.00000 -0.01211 -0.01234 1.84842 A7 2.28708 0.00221 0.00000 0.02930 0.02703 2.31411 A8 2.21206 0.00081 0.00000 0.00848 0.00657 2.21863 A9 1.78184 -0.00306 0.00000 -0.04433 -0.04481 1.73703 A10 1.81289 0.00195 0.00000 0.00546 0.00553 1.81842 A11 1.71520 -0.00169 0.00000 -0.05829 -0.05833 1.65687 A12 2.75510 -0.00026 0.00000 0.05283 0.05279 2.80789 A13 1.80017 0.00140 0.00000 -0.00294 -0.00349 1.79668 A14 2.62631 0.00248 0.00000 0.07382 0.07408 2.70039 A15 1.85669 -0.00388 0.00000 -0.07089 -0.07062 1.78607 A16 1.67378 -0.00137 0.00000 -0.03087 -0.03098 1.64281 A17 2.35591 0.00108 0.00000 0.07217 0.07293 2.42884 A18 2.06829 -0.00244 0.00000 -0.02562 -0.02562 2.04266 A19 2.13928 0.00287 0.00000 0.02931 0.02927 2.16855 A20 2.07318 -0.00043 0.00000 -0.00441 -0.00442 2.06877 A21 2.10763 0.00035 0.00000 0.00380 0.00379 2.11142 A22 2.08830 -0.00015 0.00000 -0.00094 -0.00095 2.08735 A23 2.08723 -0.00019 0.00000 -0.00289 -0.00290 2.08433 A24 2.09624 -0.00005 0.00000 -0.00014 -0.00014 2.09610 A25 2.08692 0.00009 0.00000 -0.00010 -0.00010 2.08682 A26 2.09997 -0.00004 0.00000 0.00026 0.00026 2.10024 A27 2.08628 -0.00022 0.00000 -0.00285 -0.00285 2.08343 A28 2.09999 0.00006 0.00000 0.00120 0.00120 2.10119 A29 2.09692 0.00016 0.00000 0.00165 0.00165 2.09857 A30 2.10014 0.00028 0.00000 0.00316 0.00316 2.10330 A31 2.09445 0.00001 0.00000 0.00011 0.00011 2.09456 A32 2.08858 -0.00029 0.00000 -0.00326 -0.00326 2.08532 A33 2.10281 0.00006 0.00000 0.00041 0.00042 2.10323 A34 2.09563 0.00053 0.00000 0.00792 0.00791 2.10354 A35 2.08472 -0.00059 0.00000 -0.00835 -0.00835 2.07637 D1 3.06996 -0.00071 0.00000 -0.09692 -0.09661 2.97336 D2 -0.15617 -0.00162 0.00000 -0.22415 -0.22464 -0.38081 D3 -1.05949 -0.00038 0.00000 -0.08012 -0.07956 -1.13905 D4 1.99756 -0.00129 0.00000 -0.20736 -0.20759 1.78997 D5 0.92031 -0.00042 0.00000 -0.09202 -0.09170 0.82860 D6 -2.30583 -0.00133 0.00000 -0.21926 -0.21973 -2.52556 D7 2.60109 -0.00114 0.00000 0.17289 0.17296 2.77406 D8 -0.61640 -0.00113 0.00000 0.16145 0.16149 -0.45492 D9 0.47157 -0.00204 0.00000 0.14568 0.14586 0.61743 D10 -2.74593 -0.00202 0.00000 0.13425 0.13439 -2.61155 D11 -1.56432 -0.00075 0.00000 0.17866 0.17847 -1.38585 D12 1.50137 -0.00074 0.00000 0.16723 0.16699 1.66836 D13 3.08744 -0.00050 0.00000 -0.08323 -0.08359 3.00386 D14 -0.05416 -0.00052 0.00000 -0.08543 -0.08534 -0.13949 D15 0.01511 0.00016 0.00000 0.01982 0.01858 0.03368 D16 -3.12649 0.00014 0.00000 0.01762 0.01682 -3.10967 D17 -3.09806 0.00032 0.00000 0.06403 0.06180 -3.03626 D18 -0.02165 -0.00021 0.00000 -0.03169 -0.03117 -0.05282 D19 -0.00712 -0.00013 0.00000 -0.00867 -0.00854 -0.01566 D20 3.14092 -0.00004 0.00000 -0.00244 -0.00194 3.13899 D21 3.13449 -0.00007 0.00000 -0.00291 -0.00321 3.13128 D22 -0.00065 0.00002 0.00000 0.00332 0.00339 0.00274 D23 -0.00031 0.00002 0.00000 -0.00184 -0.00084 -0.00114 D24 3.13797 -0.00000 0.00000 -0.00454 -0.00323 3.13474 D25 0.01681 0.00016 0.00000 0.02582 0.02576 0.04257 D26 3.07551 0.00024 0.00000 -0.00283 -0.00264 3.07287 D27 -0.07223 0.00017 0.00000 -0.01006 -0.00991 -0.08213 D28 0.00690 0.00008 0.00000 0.00661 0.00658 0.01348 D29 -3.14084 0.00000 0.00000 -0.00062 -0.00069 -3.14152 D30 -3.07821 0.00001 0.00000 0.00768 0.00784 -3.07037 D31 0.05739 -0.00006 0.00000 0.00404 0.00414 0.06153 D32 -0.01272 -0.00006 0.00000 -0.00466 -0.00465 -0.01737 D33 3.12287 -0.00012 0.00000 -0.00831 -0.00834 3.11453 D34 0.00316 -0.00005 0.00000 -0.00531 -0.00528 -0.00211 D35 3.13460 -0.00001 0.00000 -0.00308 -0.00307 3.13153 D36 -3.13229 0.00002 0.00000 0.00191 0.00197 -3.13032 D37 -0.00085 0.00007 0.00000 0.00414 0.00417 0.00332 D38 -0.00748 0.00002 0.00000 0.00196 0.00194 -0.00554 D39 3.13233 0.00006 0.00000 0.00346 0.00344 3.13577 D40 -3.13884 -0.00003 0.00000 -0.00030 -0.00028 -3.13912 D41 0.00097 0.00002 0.00000 0.00121 0.00122 0.00219 D42 0.00166 0.00000 0.00000 -0.00004 -0.00005 0.00161 D43 -3.13552 0.00002 0.00000 -0.00028 -0.00027 -3.13579 D44 -3.13816 -0.00005 0.00000 -0.00153 -0.00155 -3.13971 D45 0.00785 -0.00003 0.00000 -0.00178 -0.00177 0.00608 D46 0.00855 0.00003 0.00000 0.00146 0.00149 0.01004 D47 -3.12709 0.00009 0.00000 0.00502 0.00508 -3.12201 D48 -3.13744 0.00001 0.00000 0.00171 0.00172 -3.13573 D49 0.01011 0.00007 0.00000 0.00528 0.00530 0.01541 Item Value Threshold Converged? Maximum Force 0.012992 0.000450 NO RMS Force 0.002130 0.000300 NO Maximum Displacement 0.392451 0.001800 NO RMS Displacement 0.106864 0.001200 NO Predicted change in Energy= 8.074148D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.249647 0.572696 0.218797 2 7 0 0.025220 -0.036403 1.523485 3 6 0 1.784775 -0.158069 2.713896 4 6 0 1.393963 -0.642969 3.784735 5 7 0 -0.843443 -0.899475 3.442229 6 7 0 -0.811763 -0.466150 2.346895 7 1 0 1.515099 -1.004569 4.784617 8 1 0 2.430774 0.249863 1.965124 9 6 0 -1.576590 0.299831 -0.477565 10 6 0 -1.984102 1.218379 -1.454281 11 6 0 -3.144810 1.005942 -2.200897 12 6 0 -3.917989 -0.134900 -1.982905 13 6 0 -3.515533 -1.061123 -1.018107 14 6 0 -2.352168 -0.850593 -0.274985 15 1 0 -2.053423 -1.594384 0.454201 16 1 0 -4.106953 -1.955828 -0.843609 17 1 0 -4.824843 -0.302243 -2.557326 18 1 0 -3.444526 1.737900 -2.945975 19 1 0 -1.395382 2.116555 -1.625871 20 1 0 -0.127900 1.657079 0.336165 21 1 0 0.563962 0.248461 -0.443400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465866 0.000000 3 C 3.301274 2.127890 0.000000 4 C 4.110379 2.711943 1.238773 0.000000 5 N 3.593104 2.276191 2.826248 2.277957 0.000000 6 N 2.433923 1.250291 2.640381 2.638915 1.178359 7 H 5.142840 3.713767 2.253258 1.070136 2.715836 8 H 3.215359 2.462455 1.069759 2.276645 3.771381 9 C 1.523205 2.585159 4.657668 5.280176 4.164208 10 C 2.494881 3.805120 5.785563 6.505631 5.455476 11 C 3.797971 5.000659 7.057685 7.690719 6.385278 12 C 4.336464 5.277629 7.387963 7.857521 6.282475 13 C 3.855555 4.477351 6.544969 6.880792 5.201999 14 C 2.586536 3.090206 5.150466 5.527923 4.012023 15 H 2.829356 2.809168 4.679848 4.886933 3.297766 16 H 4.732964 5.134411 7.113384 7.307889 5.489516 17 H 5.422619 6.344036 8.455390 8.888835 7.225157 18 H 4.645507 5.929870 7.935643 8.624499 7.384480 19 H 2.664396 4.070845 5.841309 6.683568 5.923404 20 H 1.097490 2.073898 3.550590 4.415759 4.086025 21 H 1.097994 2.059132 3.409424 4.400077 4.289133 6 7 8 9 10 6 N 0.000000 7 H 3.412721 0.000000 8 H 3.342524 3.218944 0.000000 9 C 3.024775 6.241038 4.693420 0.000000 10 C 4.319833 7.490644 5.667582 1.401346 0.000000 11 C 5.319077 8.634483 7.001037 2.434703 1.396355 12 C 5.339058 8.722048 7.486105 2.817302 2.418828 13 C 4.357477 7.679977 6.780628 2.429790 2.780586 14 C 3.065111 6.370167 5.394963 1.402154 2.409742 15 H 2.529214 5.642227 5.078598 2.164165 3.399816 16 H 4.822524 8.011821 7.449559 3.409505 3.867170 17 H 6.339012 9.725855 8.567459 3.903722 3.405703 18 H 6.309022 9.585461 7.800788 3.413250 2.151254 19 H 4.774290 7.701082 5.569493 2.156833 1.087545 20 H 3.003133 5.438063 3.343737 2.145456 2.616035 21 H 3.192027 5.459570 3.047290 2.141441 2.907791 11 12 13 14 15 11 C 0.000000 12 C 1.395295 0.000000 13 C 2.410225 1.396672 0.000000 14 C 2.790006 2.425077 1.396413 0.000000 15 H 3.873289 3.397968 2.142388 1.083599 0.000000 16 H 3.397062 2.156265 1.086611 2.150383 2.456000 17 H 2.158913 1.086438 2.158561 3.409382 4.291817 18 H 1.086616 2.158485 3.399448 3.876562 4.959888 19 H 2.150492 3.400011 3.868081 3.397690 4.304740 20 H 3.995298 4.791039 4.549586 3.407241 3.780685 21 H 4.173435 4.754464 4.322913 3.120913 3.324525 16 17 18 19 20 16 H 0.000000 17 H 2.487275 0.000000 18 H 4.301440 2.493694 0.000000 19 H 4.954680 4.298767 2.466789 0.000000 20 H 5.502529 5.854273 4.666796 2.380591 0.000000 21 H 5.180396 5.814738 4.954724 2.954156 1.752312 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309745 1.186000 -0.148995 2 7 0 1.545054 0.399703 -0.081834 3 6 0 3.587458 0.895426 -0.414640 4 6 0 4.207415 -0.115944 -0.057789 5 7 0 2.548105 -1.511347 0.641233 6 7 0 1.686184 -0.743666 0.403981 7 1 0 5.086213 -0.702276 0.112857 8 1 0 3.384064 1.876462 -0.789585 9 6 0 -1.038726 0.482562 -0.065592 10 6 0 -2.139994 1.259799 0.317657 11 6 0 -3.427331 0.719453 0.342114 12 6 0 -3.634348 -0.611921 -0.020427 13 6 0 -2.544608 -1.392448 -0.412774 14 6 0 -1.258052 -0.850311 -0.441599 15 1 0 -0.433343 -1.473027 -0.767584 16 1 0 -2.694744 -2.428932 -0.702404 17 1 0 -4.633189 -1.038721 0.002065 18 1 0 -4.263573 1.340225 0.652075 19 1 0 -1.989715 2.295762 0.612532 20 1 0 0.364242 1.942105 0.644617 21 1 0 0.355294 1.739867 -1.095963 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7775962 0.4564831 0.4056769 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 605.9574314152 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.74D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.001518 -0.000981 -0.001905 Ang= 0.30 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9904467. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 1802. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1780 546. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 1802. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 821 725. Error on total polarization charges = 0.00837 SCF Done: E(RB3LYP) = -512.444119023 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0100 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.002299159 0.003806458 0.002100813 2 7 0.001369809 -0.005874438 -0.001133302 3 6 -0.001860343 -0.002072131 0.003832910 4 6 -0.000192004 0.002067948 -0.004599790 5 7 0.006717673 0.003001828 -0.004639118 6 7 -0.001210750 0.001899780 0.001828121 7 1 -0.003422681 -0.000688439 0.000055665 8 1 -0.000804366 -0.000157693 -0.000556345 9 6 0.000222618 -0.004147389 -0.000042009 10 6 -0.001984509 0.001890015 0.000482392 11 6 0.001203654 0.000978486 0.000374899 12 6 -0.000240281 -0.001217262 0.000706998 13 6 -0.001008986 0.000297212 -0.000753802 14 6 0.002328558 0.001402556 -0.000289532 15 1 0.000718839 -0.000331678 0.001243258 16 1 0.000100093 -0.000054371 0.000136189 17 1 0.000039640 0.000049532 -0.000032121 18 1 -0.000021953 -0.000097870 -0.000067034 19 1 0.000272672 -0.000071860 -0.000090837 20 1 -0.000582223 0.000430127 -0.001077723 21 1 0.000653701 -0.001110812 0.002520367 ------------------------------------------------------------------- Cartesian Forces: Max 0.006717673 RMS 0.002022747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007103801 RMS 0.001790549 Search for a saddle point. Step number 7 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03045 0.00100 0.00824 0.01242 0.01517 Eigenvalues --- 0.01799 0.01955 0.02097 0.02111 0.02114 Eigenvalues --- 0.02127 0.02128 0.02132 0.02135 0.02137 Eigenvalues --- 0.02790 0.03058 0.04847 0.06466 0.10113 Eigenvalues --- 0.13342 0.13971 0.15974 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16005 0.16013 0.22000 Eigenvalues --- 0.22000 0.22164 0.22664 0.23456 0.24506 Eigenvalues --- 0.24981 0.25968 0.31028 0.34189 0.34189 Eigenvalues --- 0.35115 0.35117 0.35205 0.35205 0.35217 Eigenvalues --- 0.35718 0.36464 0.36468 0.41801 0.41814 Eigenvalues --- 0.45662 0.45828 0.46147 0.46301 0.64191 Eigenvalues --- 0.69680 0.85250 Eigenvectors required to have negative eigenvalues: R5 R9 A17 D8 D7 1 0.61870 0.60016 0.19127 0.17766 0.17031 D12 D10 D11 D9 A12 1 0.15986 0.15724 0.15251 0.14989 0.10515 RFO step: Lambda0=2.669394660D-04 Lambda=-4.72057595D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12898053 RMS(Int)= 0.02778964 Iteration 2 RMS(Cart)= 0.05549909 RMS(Int)= 0.00228854 Iteration 3 RMS(Cart)= 0.00271515 RMS(Int)= 0.00126512 Iteration 4 RMS(Cart)= 0.00000653 RMS(Int)= 0.00126511 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00126511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77009 -0.00377 0.00000 -0.02163 -0.02163 2.74846 R2 2.87844 -0.00195 0.00000 -0.01023 -0.01023 2.86821 R3 2.07396 0.00025 0.00000 0.00227 0.00227 2.07622 R4 2.07491 -0.00071 0.00000 -0.00405 -0.00405 2.07086 R5 4.02113 -0.00105 0.00000 -0.01499 -0.01409 4.00704 R6 2.36271 -0.00441 0.00000 -0.01331 -0.01264 2.35007 R7 2.34094 -0.00414 0.00000 -0.00917 -0.00952 2.33142 R8 2.02155 -0.00015 0.00000 -0.00163 -0.00163 2.01993 R9 4.30472 -0.00521 0.00000 -0.07467 -0.07572 4.22899 R10 2.02226 -0.00010 0.00000 -0.00168 -0.00168 2.02058 R11 2.22678 -0.00634 0.00000 -0.01470 -0.01466 2.21211 R12 2.64816 0.00063 0.00000 0.00389 0.00394 2.65210 R13 2.64969 -0.00236 0.00000 -0.01167 -0.01162 2.63806 R14 2.63873 -0.00078 0.00000 -0.00428 -0.00428 2.63445 R15 2.05516 0.00010 0.00000 0.00063 0.00063 2.05579 R16 2.63673 0.00132 0.00000 0.00654 0.00649 2.64322 R17 2.05341 -0.00001 0.00000 -0.00004 -0.00004 2.05337 R18 2.63933 -0.00037 0.00000 -0.00254 -0.00259 2.63674 R19 2.05307 -0.00002 0.00000 -0.00017 -0.00017 2.05290 R20 2.63884 0.00054 0.00000 0.00340 0.00340 2.64224 R21 2.05340 0.00001 0.00000 0.00005 0.00005 2.05345 R22 2.04771 0.00126 0.00000 0.00597 0.00597 2.05367 A1 2.08957 -0.00710 0.00000 -0.05388 -0.05423 2.03534 A2 1.86981 0.00329 0.00000 0.04185 0.04250 1.91231 A3 1.84953 -0.00013 0.00000 -0.03228 -0.03298 1.81655 A4 1.89920 0.00172 0.00000 0.02096 0.02135 1.92055 A5 1.89326 0.00316 0.00000 0.01743 0.01561 1.90887 A6 1.84842 -0.00038 0.00000 0.01170 0.01173 1.86015 A7 2.31411 0.00461 0.00000 0.03388 0.02632 2.34043 A8 2.21863 -0.00546 0.00000 -0.05269 -0.05688 2.16175 A9 1.73703 0.00075 0.00000 -0.00906 -0.01156 1.72548 A10 1.81842 -0.00136 0.00000 -0.00201 -0.00095 1.81747 A11 1.65687 -0.00029 0.00000 -0.03102 -0.03157 1.62530 A12 2.80789 0.00165 0.00000 0.03301 0.03250 2.84039 A13 1.79668 0.00001 0.00000 0.00192 0.00135 1.79803 A14 2.70039 0.00352 0.00000 0.06721 0.06748 2.76787 A15 1.78607 -0.00353 0.00000 -0.06916 -0.06887 1.71721 A16 1.64281 0.00196 0.00000 0.01574 0.01539 1.65820 A17 2.42884 -0.00138 0.00000 -0.00841 -0.00684 2.42200 A18 2.04266 0.00230 0.00000 0.01063 0.01016 2.05283 A19 2.16855 -0.00363 0.00000 -0.01602 -0.01651 2.15204 A20 2.06877 0.00137 0.00000 0.00937 0.00909 2.07786 A21 2.11142 -0.00089 0.00000 -0.00649 -0.00642 2.10500 A22 2.08735 0.00031 0.00000 0.00227 0.00221 2.08957 A23 2.08433 0.00058 0.00000 0.00433 0.00428 2.08861 A24 2.09610 -0.00013 0.00000 -0.00012 -0.00014 2.09596 A25 2.08682 0.00016 0.00000 0.00090 0.00091 2.08773 A26 2.10024 -0.00002 0.00000 -0.00078 -0.00077 2.09947 A27 2.08343 0.00022 0.00000 0.00200 0.00194 2.08537 A28 2.10119 -0.00017 0.00000 -0.00174 -0.00171 2.09948 A29 2.09857 -0.00004 0.00000 -0.00027 -0.00024 2.09832 A30 2.10330 -0.00036 0.00000 -0.00192 -0.00194 2.10136 A31 2.09456 0.00036 0.00000 0.00364 0.00364 2.09820 A32 2.08532 -0.00000 0.00000 -0.00170 -0.00170 2.08362 A33 2.10323 -0.00020 0.00000 -0.00254 -0.00248 2.10075 A34 2.10354 -0.00060 0.00000 -0.00404 -0.00411 2.09943 A35 2.07637 0.00080 0.00000 0.00670 0.00663 2.08300 D1 2.97336 -0.00077 0.00000 -0.16876 -0.16890 2.80446 D2 -0.38081 -0.00152 0.00000 -0.38938 -0.38757 -0.76838 D3 -1.13905 -0.00084 0.00000 -0.14318 -0.14413 -1.28318 D4 1.78997 -0.00160 0.00000 -0.36381 -0.36281 1.42716 D5 0.82860 0.00012 0.00000 -0.12617 -0.12800 0.70061 D6 -2.52556 -0.00063 0.00000 -0.34680 -0.34668 -2.87224 D7 2.77406 0.00007 0.00000 0.09131 0.09139 2.86544 D8 -0.45492 0.00077 0.00000 0.14609 0.14595 -0.30896 D9 0.61743 -0.00050 0.00000 0.05626 0.05660 0.67403 D10 -2.61155 0.00020 0.00000 0.11104 0.11117 -2.50038 D11 -1.38585 -0.00263 0.00000 0.02222 0.02212 -1.36373 D12 1.66836 -0.00192 0.00000 0.07700 0.07669 1.74505 D13 3.00386 -0.00106 0.00000 -0.15651 -0.15997 2.84388 D14 -0.13949 -0.00106 0.00000 -0.15923 -0.16242 -0.30191 D15 0.03368 0.00028 0.00000 0.02709 0.02758 0.06126 D16 -3.10967 0.00028 0.00000 0.02437 0.02513 -3.08453 D17 -3.03626 -0.00021 0.00000 0.10795 0.10212 -2.93414 D18 -0.05282 -0.00011 0.00000 -0.04987 -0.04843 -0.10125 D19 -0.01566 -0.00020 0.00000 -0.00993 -0.01089 -0.02655 D20 3.13899 -0.00001 0.00000 -0.00369 -0.00343 3.13556 D21 3.13128 -0.00016 0.00000 -0.00113 -0.00210 3.12917 D22 0.00274 0.00004 0.00000 0.00511 0.00536 0.00810 D23 -0.00114 0.00020 0.00000 -0.00688 -0.00548 -0.00663 D24 3.13474 0.00016 0.00000 -0.00871 -0.00735 3.12740 D25 0.04257 0.00000 0.00000 0.04311 0.04167 0.08424 D26 3.07287 0.00016 0.00000 0.02664 0.02713 3.10000 D27 -0.08213 0.00036 0.00000 0.03659 0.03700 -0.04514 D28 0.01348 -0.00023 0.00000 -0.02356 -0.02370 -0.01022 D29 -3.14152 -0.00003 0.00000 -0.01361 -0.01383 3.12783 D30 -3.07037 -0.00056 0.00000 -0.03636 -0.03605 -3.10642 D31 0.06153 -0.00032 0.00000 -0.02274 -0.02254 0.03899 D32 -0.01737 0.00018 0.00000 0.01921 0.01929 0.00192 D33 3.11453 0.00043 0.00000 0.03284 0.03280 -3.13586 D34 -0.00211 0.00013 0.00000 0.01191 0.01196 0.00985 D35 3.13153 0.00015 0.00000 0.01140 0.01137 -3.14029 D36 -3.13032 -0.00007 0.00000 0.00199 0.00212 -3.12820 D37 0.00332 -0.00004 0.00000 0.00148 0.00153 0.00485 D38 -0.00554 0.00004 0.00000 0.00454 0.00448 -0.00107 D39 3.13577 -0.00002 0.00000 -0.00212 -0.00218 3.13360 D40 -3.13912 0.00001 0.00000 0.00506 0.00506 -3.13406 D41 0.00219 -0.00005 0.00000 -0.00161 -0.00159 0.00060 D42 0.00161 -0.00008 0.00000 -0.00877 -0.00882 -0.00721 D43 -3.13579 -0.00014 0.00000 -0.01291 -0.01289 3.13451 D44 -3.13971 -0.00002 0.00000 -0.00212 -0.00217 3.14131 D45 0.00608 -0.00008 0.00000 -0.00626 -0.00624 -0.00016 D46 0.01004 -0.00004 0.00000 -0.00334 -0.00325 0.00679 D47 -3.12201 -0.00027 0.00000 -0.01670 -0.01657 -3.13858 D48 -3.13573 0.00002 0.00000 0.00080 0.00080 -3.13493 D49 0.01541 -0.00021 0.00000 -0.01256 -0.01253 0.00288 Item Value Threshold Converged? Maximum Force 0.007104 0.000450 NO RMS Force 0.001791 0.000300 NO Maximum Displacement 0.708083 0.001800 NO RMS Displacement 0.145935 0.001200 NO Predicted change in Energy=-3.696074D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259315 0.699821 0.244228 2 7 0 0.011980 -0.025968 1.475070 3 6 0 1.760023 -0.389720 2.618870 4 6 0 1.331213 -0.754286 3.716741 5 7 0 -0.888063 -0.624886 3.459446 6 7 0 -0.840654 -0.242398 2.354115 7 1 0 1.351252 -1.090683 4.731493 8 1 0 2.412148 -0.124838 1.814436 9 6 0 -1.547148 0.352695 -0.480118 10 6 0 -2.003809 1.247376 -1.460233 11 6 0 -3.152557 0.965977 -2.198260 12 6 0 -3.869433 -0.210875 -1.958358 13 6 0 -3.424639 -1.098072 -0.977590 14 6 0 -2.266905 -0.820030 -0.244551 15 1 0 -1.934390 -1.524336 0.513357 16 1 0 -3.976040 -2.012632 -0.776778 17 1 0 -4.769172 -0.429850 -2.526401 18 1 0 -3.491024 1.669478 -2.954047 19 1 0 -1.458539 2.170656 -1.643831 20 1 0 -0.215350 1.780571 0.437016 21 1 0 0.595143 0.462002 -0.399379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454422 0.000000 3 C 3.302083 2.120436 0.000000 4 C 4.086876 2.701094 1.233737 0.000000 5 N 3.533808 2.259763 2.788231 2.237886 0.000000 6 N 2.382719 1.243602 2.618266 2.614534 1.170599 7 H 5.092678 3.678526 2.263099 1.069245 2.617175 8 H 3.206607 2.426056 1.068899 2.276706 3.721223 9 C 1.517790 2.529234 4.592634 5.208070 4.112204 10 C 2.499652 3.781642 5.786674 6.475344 5.380845 11 C 3.795712 4.948899 7.012567 7.619103 6.298286 12 C 4.325934 5.185363 7.257671 7.716785 6.197788 13 C 3.839861 4.356065 6.349568 6.691268 5.132778 14 C 2.565008 2.963266 4.959889 5.351879 3.957130 15 H 2.797352 2.637869 4.401048 4.638837 3.253190 16 H 4.713162 4.992190 6.860517 7.066971 5.422825 17 H 5.412148 6.247744 8.312991 8.734803 7.136624 18 H 4.648993 5.895986 7.929136 8.580677 7.291941 19 H 2.676987 4.088414 5.923284 6.713698 5.846703 20 H 1.098690 2.095905 3.656877 4.424246 3.920950 21 H 1.095850 2.022808 3.345475 4.354721 4.274547 6 7 8 9 10 6 N 0.000000 7 H 3.343047 0.000000 8 H 3.299362 3.250781 0.000000 9 C 2.980964 6.135548 4.600982 0.000000 10 C 4.256948 7.420271 5.666313 1.403431 0.000000 11 C 5.246825 8.516784 6.946765 2.430116 1.394091 12 C 5.269907 8.531338 7.328004 2.809949 2.419748 13 C 4.302257 7.443307 6.542987 2.424289 2.784391 14 C 3.020085 6.158354 5.159094 1.396003 2.412731 15 H 2.495598 5.364342 4.748030 2.158748 3.403273 16 H 4.771463 7.718230 7.147524 3.403277 3.870976 17 H 6.268000 9.517001 8.396860 3.896292 3.405442 18 H 6.233483 9.493874 7.797784 3.410703 2.149758 19 H 4.710433 7.692594 5.675484 2.160339 1.087876 20 H 2.856340 5.398228 3.525849 2.157232 2.661284 21 H 3.184246 5.413721 2.923502 2.146597 2.914923 11 12 13 14 15 11 C 0.000000 12 C 1.398730 0.000000 13 C 2.413371 1.395302 0.000000 14 C 2.791268 2.424109 1.398214 0.000000 15 H 3.877945 3.402786 2.150690 1.086756 0.000000 16 H 3.401594 2.157273 1.086641 2.150978 2.463984 17 H 2.160892 1.086348 2.157106 3.408874 4.298142 18 H 1.086595 2.161092 3.401488 3.877819 4.964519 19 H 2.151357 3.403385 3.872210 3.399359 4.304981 20 H 4.029320 4.801666 4.537316 3.381795 3.726035 21 H 4.187507 4.776570 4.350495 3.139888 3.343226 16 17 18 19 20 16 H 0.000000 17 H 2.489064 0.000000 18 H 4.305075 2.494739 0.000000 19 H 4.958779 4.301378 2.469583 0.000000 20 H 5.477634 5.865586 4.716109 2.455119 0.000000 21 H 5.211713 5.839135 4.968006 2.947163 1.759284 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306932 1.240523 -0.037944 2 7 0 1.500638 0.412079 -0.101884 3 6 0 3.522331 0.775271 -0.628282 4 6 0 4.132807 -0.191039 -0.163878 5 7 0 2.518637 -1.371988 0.840088 6 7 0 1.659424 -0.626850 0.562918 7 1 0 4.960213 -0.825945 0.071878 8 1 0 3.288876 1.691094 -1.127590 9 6 0 -1.025930 0.514522 -0.047235 10 6 0 -2.162449 1.235809 0.349866 11 6 0 -3.424918 0.645361 0.317730 12 6 0 -3.568135 -0.681327 -0.101596 13 6 0 -2.439416 -1.405259 -0.487320 14 6 0 -1.174735 -0.809395 -0.464278 15 1 0 -0.307580 -1.388209 -0.770962 16 1 0 -2.536074 -2.438731 -0.808847 17 1 0 -4.549418 -1.147015 -0.120843 18 1 0 -4.294122 1.219068 0.627623 19 1 0 -2.057388 2.264097 0.689069 20 1 0 0.367123 1.905938 0.834250 21 1 0 0.378554 1.880233 -0.924809 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7557324 0.4666484 0.4207874 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 610.4305476685 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.72D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999939 0.010336 0.001295 -0.003789 Ang= 1.27 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9828300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1783. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1803 1586. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1783. Iteration 1 A^-1*A deviation from orthogonality is 3.49D-15 for 1436 1407. Error on total polarization charges = 0.00840 SCF Done: E(RB3LYP) = -512.447409985 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0097 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001370574 0.001810339 0.000011541 2 7 0.006889669 -0.002680699 -0.007254322 3 6 0.001145949 0.000937208 -0.003124067 4 6 -0.003407218 -0.000597167 0.002622660 5 7 0.003301379 -0.002817635 0.008769996 6 7 -0.007205925 0.003187209 0.003111430 7 1 -0.000927976 -0.000083567 -0.000167406 8 1 0.001231460 -0.000532683 0.000687589 9 6 -0.000035213 0.002516104 -0.001812266 10 6 -0.000577997 -0.000803296 0.000199245 11 6 -0.000493148 -0.000290795 0.000051209 12 6 0.000169906 0.000293676 0.000177940 13 6 -0.000052493 -0.000060881 -0.000077246 14 6 -0.000560835 -0.002297841 0.000018904 15 1 -0.000211146 0.000489083 -0.001488828 16 1 -0.000101802 -0.000017148 -0.000235898 17 1 -0.000035118 0.000071491 -0.000116730 18 1 -0.000274688 -0.000087311 -0.000044660 19 1 0.000195324 -0.000297379 0.000057498 20 1 -0.000858888 0.000118770 -0.000748334 21 1 0.000438186 0.001142521 -0.000638253 ------------------------------------------------------------------- Cartesian Forces: Max 0.008769996 RMS 0.002311645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011972354 RMS 0.001821370 Search for a saddle point. Step number 8 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02999 -0.00114 0.00819 0.01234 0.01543 Eigenvalues --- 0.01778 0.02010 0.02100 0.02113 0.02121 Eigenvalues --- 0.02127 0.02128 0.02132 0.02135 0.02137 Eigenvalues --- 0.02767 0.03022 0.04863 0.06486 0.10153 Eigenvalues --- 0.13372 0.13950 0.15962 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16004 0.16023 0.21999 Eigenvalues --- 0.22000 0.22177 0.22601 0.23025 0.23493 Eigenvalues --- 0.25059 0.25833 0.31046 0.34189 0.34190 Eigenvalues --- 0.35115 0.35120 0.35205 0.35205 0.35217 Eigenvalues --- 0.35765 0.36464 0.36468 0.41810 0.41817 Eigenvalues --- 0.45666 0.45828 0.46147 0.46302 0.64204 Eigenvalues --- 0.69786 0.85342 Eigenvectors required to have negative eigenvalues: R5 R9 A17 D8 D7 1 -0.62666 -0.61182 -0.19307 -0.16071 -0.15982 D12 D11 D10 D9 A12 1 -0.14942 -0.14854 -0.14370 -0.14281 -0.10258 RFO step: Lambda0=2.692512145D-04 Lambda=-5.37607896D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11153384 RMS(Int)= 0.04733795 Iteration 2 RMS(Cart)= 0.08460951 RMS(Int)= 0.00805138 Iteration 3 RMS(Cart)= 0.01467727 RMS(Int)= 0.00190758 Iteration 4 RMS(Cart)= 0.00020345 RMS(Int)= 0.00190240 Iteration 5 RMS(Cart)= 0.00000050 RMS(Int)= 0.00190240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74846 0.00541 0.00000 0.01940 0.01940 2.76786 R2 2.86821 0.00335 0.00000 0.01751 0.01751 2.88572 R3 2.07622 -0.00005 0.00000 0.00147 0.00147 2.07769 R4 2.07086 0.00047 0.00000 0.00054 0.00054 2.07140 R5 4.00704 0.00167 0.00000 0.12198 0.12385 4.13089 R6 2.35007 0.01197 0.00000 0.03219 0.03364 2.38371 R7 2.33142 0.00422 0.00000 -0.00199 -0.00283 2.32859 R8 2.01993 0.00010 0.00000 -0.00100 -0.00100 2.01892 R9 4.22899 -0.00309 0.00000 0.00088 -0.00136 4.22763 R10 2.02058 -0.00015 0.00000 -0.00218 -0.00218 2.01840 R11 2.21211 0.00775 0.00000 0.00746 0.00757 2.21968 R12 2.65210 -0.00022 0.00000 0.00232 0.00231 2.65441 R13 2.63806 0.00212 0.00000 0.00280 0.00280 2.64087 R14 2.63445 0.00052 0.00000 -0.00081 -0.00082 2.63363 R15 2.05579 -0.00016 0.00000 -0.00052 -0.00052 2.05527 R16 2.64322 -0.00072 0.00000 0.00056 0.00057 2.64378 R17 2.05337 0.00006 0.00000 0.00039 0.00039 2.05375 R18 2.63674 -0.00039 0.00000 -0.00415 -0.00414 2.63259 R19 2.05290 0.00008 0.00000 0.00035 0.00035 2.05326 R20 2.64224 0.00028 0.00000 0.00415 0.00416 2.64640 R21 2.05345 0.00002 0.00000 0.00019 0.00019 2.05365 R22 2.05367 -0.00142 0.00000 -0.00524 -0.00524 2.04843 A1 2.03534 0.00290 0.00000 0.00268 0.00264 2.03799 A2 1.91231 -0.00102 0.00000 0.01748 0.01744 1.92975 A3 1.81655 0.00065 0.00000 0.00406 0.00406 1.82062 A4 1.92055 -0.00087 0.00000 -0.00209 -0.00221 1.91834 A5 1.90887 -0.00175 0.00000 -0.01416 -0.01418 1.89469 A6 1.86015 -0.00006 0.00000 -0.00938 -0.00948 1.85067 A7 2.34043 0.00120 0.00000 0.01189 -0.00141 2.33903 A8 2.16175 0.00079 0.00000 -0.04242 -0.05162 2.11013 A9 1.72548 -0.00226 0.00000 -0.04558 -0.04963 1.67584 A10 1.81747 0.00095 0.00000 -0.00419 -0.00232 1.81515 A11 1.62530 0.00101 0.00000 -0.00800 -0.00903 1.61627 A12 2.84039 -0.00196 0.00000 0.01209 0.01116 2.85155 A13 1.79803 0.00246 0.00000 0.01251 0.01097 1.80900 A14 2.76787 -0.00029 0.00000 0.05746 0.05817 2.82604 A15 1.71721 -0.00216 0.00000 -0.07008 -0.06928 1.64793 A16 1.65820 0.00016 0.00000 0.00550 0.00450 1.66270 A17 2.42200 -0.00133 0.00000 0.02696 0.03015 2.45215 A18 2.05283 0.00045 0.00000 0.00638 0.00639 2.05922 A19 2.15204 0.00098 0.00000 0.00017 0.00019 2.15223 A20 2.07786 -0.00144 0.00000 -0.00675 -0.00680 2.07107 A21 2.10500 0.00075 0.00000 0.00362 0.00356 2.10857 A22 2.08957 -0.00063 0.00000 -0.00570 -0.00569 2.08388 A23 2.08861 -0.00013 0.00000 0.00207 0.00208 2.09069 A24 2.09596 0.00022 0.00000 0.00083 0.00079 2.09675 A25 2.08773 0.00017 0.00000 0.00378 0.00379 2.09152 A26 2.09947 -0.00039 0.00000 -0.00457 -0.00456 2.09491 A27 2.08537 -0.00003 0.00000 -0.00065 -0.00068 2.08469 A28 2.09948 -0.00010 0.00000 -0.00169 -0.00170 2.09778 A29 2.09832 0.00013 0.00000 0.00240 0.00239 2.10072 A30 2.10136 0.00007 0.00000 -0.00037 -0.00038 2.10098 A31 2.09820 -0.00027 0.00000 -0.00109 -0.00108 2.09712 A32 2.08362 0.00020 0.00000 0.00146 0.00146 2.08509 A33 2.10075 0.00042 0.00000 0.00355 0.00349 2.10424 A34 2.09943 -0.00002 0.00000 -0.00171 -0.00173 2.09770 A35 2.08300 -0.00040 0.00000 -0.00179 -0.00181 2.08119 D1 2.80446 -0.00075 0.00000 -0.20988 -0.21121 2.59324 D2 -0.76838 -0.00226 0.00000 -0.50661 -0.50535 -1.27374 D3 -1.28318 -0.00053 0.00000 -0.19532 -0.19658 -1.47976 D4 1.42716 -0.00204 0.00000 -0.49205 -0.49072 0.93644 D5 0.70061 -0.00071 0.00000 -0.19653 -0.19781 0.50279 D6 -2.87224 -0.00223 0.00000 -0.49326 -0.49195 2.91900 D7 2.86544 -0.00112 0.00000 0.04672 0.04671 2.91216 D8 -0.30896 -0.00144 0.00000 0.03962 0.03960 -0.26936 D9 0.67403 -0.00128 0.00000 0.02227 0.02232 0.69635 D10 -2.50038 -0.00160 0.00000 0.01517 0.01521 -2.48516 D11 -1.36373 0.00032 0.00000 0.04313 0.04310 -1.32062 D12 1.74505 -0.00000 0.00000 0.03603 0.03599 1.78105 D13 2.84388 -0.00063 0.00000 -0.19952 -0.20148 2.64241 D14 -0.30191 -0.00073 0.00000 -0.20706 -0.20862 -0.51053 D15 0.06126 0.00027 0.00000 0.05047 0.04899 0.11025 D16 -3.08453 0.00017 0.00000 0.04293 0.04185 -3.04269 D17 -2.93414 0.00043 0.00000 0.13564 0.12934 -2.80480 D18 -0.10125 -0.00013 0.00000 -0.06407 -0.06232 -0.16357 D19 -0.02655 -0.00031 0.00000 -0.03034 -0.03087 -0.05743 D20 3.13556 -0.00017 0.00000 -0.01354 -0.01293 3.12263 D21 3.12917 -0.00007 0.00000 -0.00441 -0.00537 3.12381 D22 0.00810 0.00007 0.00000 0.01239 0.01258 0.02068 D23 -0.00663 0.00009 0.00000 0.01209 0.01399 0.00736 D24 3.12740 0.00003 0.00000 0.00707 0.00959 3.13699 D25 0.08424 0.00006 0.00000 0.04814 0.04756 0.13180 D26 3.10000 0.00013 0.00000 0.01648 0.01647 3.11647 D27 -0.04514 -0.00001 0.00000 0.00916 0.00915 -0.03598 D28 -0.01022 0.00039 0.00000 0.02314 0.02312 0.01290 D29 3.12783 0.00025 0.00000 0.01582 0.01580 -3.13956 D30 -3.10642 0.00005 0.00000 -0.00673 -0.00675 -3.11317 D31 0.03899 -0.00024 0.00000 -0.02198 -0.02199 0.01700 D32 0.00192 -0.00024 0.00000 -0.01370 -0.01367 -0.01175 D33 -3.13586 -0.00053 0.00000 -0.02894 -0.02891 3.11841 D34 0.00985 -0.00023 0.00000 -0.01501 -0.01505 -0.00521 D35 -3.14029 -0.00017 0.00000 -0.00982 -0.00985 3.13304 D36 -3.12820 -0.00009 0.00000 -0.00767 -0.00769 -3.13590 D37 0.00485 -0.00004 0.00000 -0.00249 -0.00249 0.00235 D38 -0.00107 -0.00005 0.00000 -0.00270 -0.00273 -0.00380 D39 3.13360 0.00011 0.00000 0.00807 0.00804 -3.14154 D40 -3.13406 -0.00012 0.00000 -0.00796 -0.00798 3.14114 D41 0.00060 0.00005 0.00000 0.00281 0.00279 0.00340 D42 -0.00721 0.00020 0.00000 0.01212 0.01213 0.00492 D43 3.13451 0.00024 0.00000 0.01357 0.01359 -3.13509 D44 3.14131 0.00004 0.00000 0.00137 0.00135 -3.14053 D45 -0.00016 0.00007 0.00000 0.00283 0.00281 0.00265 D46 0.00679 -0.00005 0.00000 -0.00384 -0.00382 0.00297 D47 -3.13858 0.00023 0.00000 0.01127 0.01128 -3.12730 D48 -3.13493 -0.00009 0.00000 -0.00528 -0.00527 -3.14020 D49 0.00288 0.00020 0.00000 0.00983 0.00983 0.01271 Item Value Threshold Converged? Maximum Force 0.011972 0.000450 NO RMS Force 0.001821 0.000300 NO Maximum Displacement 0.976145 0.001800 NO RMS Displacement 0.195519 0.001200 NO Predicted change in Energy=-5.255251D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352350 0.743090 0.331561 2 7 0 -0.064306 -0.057217 1.523977 3 6 0 1.774267 -0.658104 2.542341 4 6 0 1.434480 -0.786761 3.719798 5 7 0 -0.714155 -0.163635 3.720266 6 7 0 -0.760913 0.063026 2.568689 7 1 0 1.463177 -0.984074 4.769115 8 1 0 2.339530 -0.641392 1.635914 9 6 0 -1.596912 0.363167 -0.467583 10 6 0 -2.057906 1.267118 -1.438876 11 6 0 -3.170533 0.966883 -2.222587 12 6 0 -3.841269 -0.249177 -2.053492 13 6 0 -3.384588 -1.156318 -1.099925 14 6 0 -2.267269 -0.853131 -0.311991 15 1 0 -1.919641 -1.578000 0.415157 16 1 0 -3.893185 -2.106902 -0.963078 17 1 0 -4.708779 -0.484246 -2.664008 18 1 0 -3.518360 1.681357 -2.963990 19 1 0 -1.543940 2.216408 -1.571396 20 1 0 -0.380494 1.813241 0.582181 21 1 0 0.527871 0.604667 -0.306848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464690 0.000000 3 C 3.372446 2.185974 0.000000 4 C 4.124725 2.756850 1.232239 0.000000 5 N 3.526525 2.292884 2.797186 2.237167 0.000000 6 N 2.373637 1.261405 2.635880 2.620485 1.174603 7 H 5.096187 3.704482 2.271906 1.068093 2.552249 8 H 3.296110 2.476331 1.068369 2.276581 3.727971 9 C 1.527058 2.547924 4.633302 5.295832 4.312177 10 C 2.513557 3.808779 5.851676 6.559504 5.519916 11 C 3.809975 4.973346 7.056640 7.719673 6.529117 12 C 4.341155 5.205822 7.267954 7.839222 6.566769 13 C 3.853747 4.372317 6.334675 6.825666 5.599185 14 C 2.574683 2.976121 4.951692 5.473816 4.375690 15 H 2.801936 2.642826 4.360743 4.774603 3.791750 16 H 4.726104 5.004694 6.819604 7.214992 5.984667 17 H 5.427546 6.268389 8.316621 8.864768 7.537823 18 H 4.665256 5.924101 7.987782 8.677283 7.479762 19 H 2.685479 4.115826 6.016324 6.773976 5.861301 20 H 1.099466 2.117916 3.820048 4.460805 3.723835 21 H 1.096137 2.034867 3.356482 4.355673 4.283756 6 7 8 9 10 6 N 0.000000 7 H 3.299222 0.000000 8 H 3.313461 3.271448 0.000000 9 C 3.163531 6.213068 4.574868 0.000000 10 C 4.380936 7.483651 5.695101 1.404654 0.000000 11 C 5.438708 8.611701 6.916312 2.433268 1.393658 12 C 5.563328 8.673245 7.208871 2.815530 2.420184 13 C 4.672172 7.614205 6.365177 2.429912 2.783525 14 C 3.377390 6.304840 5.006172 1.397486 2.410220 15 H 2.945049 5.545552 4.528578 2.156736 3.398713 16 H 5.195488 7.925238 6.910081 3.408757 3.870226 17 H 6.577710 9.674408 8.257886 3.902064 3.405195 18 H 6.390073 9.577115 7.801868 3.414913 2.151858 19 H 4.731859 7.712841 5.790958 2.157710 1.087600 20 H 2.674731 5.362323 3.812362 2.164346 2.682654 21 H 3.197351 5.400398 2.934126 2.144496 2.899408 11 12 13 14 15 11 C 0.000000 12 C 1.399029 0.000000 13 C 2.411259 1.393109 0.000000 14 C 2.789035 2.423854 1.400416 0.000000 15 H 3.872835 3.398920 2.149269 1.083985 0.000000 16 H 3.399522 2.154726 1.086743 2.153941 2.464578 17 H 2.160284 1.086536 2.156738 3.410137 4.296143 18 H 1.086800 2.158758 3.397797 3.875817 4.959631 19 H 2.152014 3.404298 3.871117 3.395788 4.299427 20 H 4.045660 4.814281 4.546684 3.386591 3.727919 21 H 4.180843 4.782175 4.363184 3.152460 3.357922 16 17 18 19 20 16 H 0.000000 17 H 2.488246 0.000000 18 H 4.300587 2.489361 0.000000 19 H 4.957823 4.301573 2.474658 0.000000 20 H 5.485831 5.877945 4.736974 2.480735 0.000000 21 H 5.227713 5.845035 4.958996 2.913622 1.753895 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.293171 1.157064 -0.013104 2 7 0 1.471360 0.295951 -0.138292 3 6 0 3.463819 0.563254 -0.996860 4 6 0 4.177314 -0.193054 -0.335546 5 7 0 2.780024 -1.030564 1.197775 6 7 0 1.836457 -0.444996 0.815042 7 1 0 5.027571 -0.728403 0.026790 8 1 0 3.111578 1.267850 -1.718581 9 6 0 -1.068958 0.467361 -0.041754 10 6 0 -2.192924 1.211389 0.353435 11 6 0 -3.468021 0.649788 0.321576 12 6 0 -3.644335 -0.668214 -0.113241 13 6 0 -2.536525 -1.410047 -0.517212 14 6 0 -1.255492 -0.845257 -0.483577 15 1 0 -0.408086 -1.434557 -0.814715 16 1 0 -2.660922 -2.432839 -0.862801 17 1 0 -4.638014 -1.106990 -0.138507 18 1 0 -4.325665 1.237298 0.638457 19 1 0 -2.061701 2.234750 0.697507 20 1 0 0.372421 1.792521 0.880619 21 1 0 0.359629 1.833912 -0.872742 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7240609 0.4366446 0.4122347 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 603.9102801031 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.73D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998812 0.048202 -0.006398 -0.003284 Ang= 5.59 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10035723. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 470. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 1823 562. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 717. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-14 for 1603 1601. Error on total polarization charges = 0.00843 SCF Done: E(RB3LYP) = -512.449983679 A.U. after 15 cycles NFock= 15 Conv=0.26D-08 -V/T= 2.0099 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000271455 0.002328156 -0.001641236 2 7 -0.007507328 0.000269503 0.004003475 3 6 0.002917560 -0.001549675 0.003099039 4 6 0.000949682 0.000637357 -0.001887880 5 7 0.001465930 0.002427431 -0.012570387 6 7 -0.000015747 -0.002235334 0.004665734 7 1 -0.000149131 -0.000106575 0.000239324 8 1 0.000106183 -0.000406038 -0.000103511 9 6 0.000220055 0.000555798 -0.000152753 10 6 0.000338408 0.000083150 0.002386611 11 6 -0.000582749 -0.000652736 -0.000548587 12 6 0.000056692 0.001194338 -0.001061213 13 6 0.001529942 -0.000321785 0.001550429 14 6 -0.000624949 -0.000801831 -0.001000775 15 1 0.000940318 0.000100893 0.001807474 16 1 0.000013213 -0.000017823 0.000093500 17 1 -0.000088826 0.000054368 0.000115127 18 1 0.000225057 0.000122958 0.000068772 19 1 -0.000105048 0.000341582 -0.000192138 20 1 -0.000692055 -0.001376809 0.000099285 21 1 0.000731339 -0.000646929 0.001029711 ------------------------------------------------------------------- Cartesian Forces: Max 0.012570387 RMS 0.002270128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011416709 RMS 0.001759557 Search for a saddle point. Step number 9 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03047 0.00289 0.00808 0.01234 0.01547 Eigenvalues --- 0.01756 0.02002 0.02101 0.02113 0.02124 Eigenvalues --- 0.02127 0.02131 0.02132 0.02136 0.02137 Eigenvalues --- 0.02754 0.02990 0.04860 0.06500 0.10153 Eigenvalues --- 0.13371 0.13907 0.15957 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16016 0.19974 Eigenvalues --- 0.22000 0.22000 0.22243 0.22476 0.23504 Eigenvalues --- 0.25063 0.25590 0.31075 0.34190 0.34192 Eigenvalues --- 0.35115 0.35125 0.35205 0.35205 0.35217 Eigenvalues --- 0.35780 0.36464 0.36468 0.41813 0.41825 Eigenvalues --- 0.45666 0.45828 0.46153 0.46303 0.64152 Eigenvalues --- 0.69804 0.85559 Eigenvectors required to have negative eigenvalues: R5 R9 A17 D8 D7 1 -0.62974 -0.60659 -0.19278 -0.16195 -0.16069 D12 D11 D10 D9 A12 1 -0.14897 -0.14772 -0.14471 -0.14346 -0.10340 RFO step: Lambda0=1.769627262D-04 Lambda=-1.33366820D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07970299 RMS(Int)= 0.00301241 Iteration 2 RMS(Cart)= 0.00476526 RMS(Int)= 0.00013290 Iteration 3 RMS(Cart)= 0.00002057 RMS(Int)= 0.00013246 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76786 -0.00199 0.00000 -0.00335 -0.00335 2.76452 R2 2.88572 -0.00334 0.00000 -0.01142 -0.01142 2.87430 R3 2.07769 -0.00130 0.00000 -0.00478 -0.00478 2.07291 R4 2.07140 0.00007 0.00000 0.00019 0.00019 2.07159 R5 4.13089 0.00321 0.00000 -0.01271 -0.01262 4.11827 R6 2.38371 -0.00654 0.00000 -0.00440 -0.00428 2.37943 R7 2.32859 -0.00297 0.00000 0.00098 0.00089 2.32949 R8 2.01892 0.00014 0.00000 0.00092 0.00092 2.01985 R9 4.22763 0.00049 0.00000 -0.05930 -0.05943 4.16821 R10 2.01840 0.00025 0.00000 0.00098 0.00098 2.01939 R11 2.21968 -0.01142 0.00000 -0.01124 -0.01119 2.20849 R12 2.65441 -0.00142 0.00000 -0.00402 -0.00402 2.65039 R13 2.64087 -0.00077 0.00000 -0.00175 -0.00175 2.63912 R14 2.63363 0.00034 0.00000 0.00104 0.00104 2.63467 R15 2.05527 0.00027 0.00000 0.00082 0.00082 2.05608 R16 2.64378 -0.00012 0.00000 -0.00011 -0.00011 2.64367 R17 2.05375 -0.00004 0.00000 -0.00009 -0.00009 2.05366 R18 2.63259 0.00168 0.00000 0.00432 0.00432 2.63692 R19 2.05326 -0.00001 0.00000 0.00004 0.00004 2.05330 R20 2.64640 -0.00147 0.00000 -0.00366 -0.00365 2.64275 R21 2.05365 0.00002 0.00000 0.00009 0.00009 2.05374 R22 2.04843 0.00145 0.00000 0.00460 0.00460 2.05304 A1 2.03799 -0.00550 0.00000 -0.03789 -0.03796 2.00003 A2 1.92975 0.00168 0.00000 0.00714 0.00704 1.93679 A3 1.82062 0.00050 0.00000 -0.00145 -0.00136 1.81926 A4 1.91834 0.00147 0.00000 0.00744 0.00725 1.92559 A5 1.89469 0.00239 0.00000 0.01750 0.01733 1.91202 A6 1.85067 -0.00012 0.00000 0.01181 0.01164 1.86231 A7 2.33903 -0.00039 0.00000 -0.01273 -0.01340 2.32562 A8 2.11013 -0.00177 0.00000 -0.02315 -0.02371 2.08642 A9 1.67584 0.00205 0.00000 0.00625 0.00586 1.68170 A10 1.81515 -0.00250 0.00000 -0.00571 -0.00570 1.80944 A11 1.61627 0.00140 0.00000 0.01384 0.01383 1.63010 A12 2.85155 0.00110 0.00000 -0.00811 -0.00812 2.84343 A13 1.80900 -0.00142 0.00000 0.00251 0.00232 1.81132 A14 2.82604 0.00085 0.00000 -0.00097 -0.00091 2.82513 A15 1.64793 0.00057 0.00000 -0.00128 -0.00122 1.64670 A16 1.66270 0.00340 0.00000 0.02398 0.02400 1.68670 A17 2.45215 -0.00150 0.00000 -0.02493 -0.02464 2.42751 A18 2.05922 0.00193 0.00000 0.01369 0.01366 2.07288 A19 2.15223 -0.00369 0.00000 -0.02087 -0.02091 2.13132 A20 2.07107 0.00177 0.00000 0.00774 0.00770 2.07877 A21 2.10857 -0.00083 0.00000 -0.00442 -0.00445 2.10412 A22 2.08388 0.00071 0.00000 0.00383 0.00382 2.08770 A23 2.09069 0.00011 0.00000 0.00068 0.00068 2.09137 A24 2.09675 -0.00024 0.00000 -0.00057 -0.00059 2.09617 A25 2.09152 -0.00015 0.00000 -0.00101 -0.00101 2.09051 A26 2.09491 0.00039 0.00000 0.00157 0.00158 2.09648 A27 2.08469 0.00013 0.00000 0.00189 0.00187 2.08656 A28 2.09778 -0.00005 0.00000 -0.00117 -0.00118 2.09660 A29 2.10072 -0.00008 0.00000 -0.00069 -0.00070 2.10002 A30 2.10098 -0.00028 0.00000 -0.00155 -0.00155 2.09943 A31 2.09712 0.00022 0.00000 0.00109 0.00109 2.09821 A32 2.08509 0.00006 0.00000 0.00046 0.00046 2.08555 A33 2.10424 -0.00055 0.00000 -0.00291 -0.00293 2.10131 A34 2.09770 -0.00099 0.00000 -0.00890 -0.00892 2.08878 A35 2.08119 0.00154 0.00000 0.01193 0.01190 2.09309 D1 2.59324 0.00001 0.00000 -0.06956 -0.06975 2.52350 D2 -1.27374 0.00044 0.00000 -0.12907 -0.12880 -1.40253 D3 -1.47976 -0.00104 0.00000 -0.08459 -0.08478 -1.56455 D4 0.93644 -0.00061 0.00000 -0.14410 -0.14383 0.79261 D5 0.50279 -0.00017 0.00000 -0.06853 -0.06885 0.43394 D6 2.91900 0.00026 0.00000 -0.12804 -0.12790 2.79110 D7 2.91216 -0.00025 0.00000 -0.04249 -0.04237 2.86979 D8 -0.26936 0.00004 0.00000 -0.02537 -0.02532 -0.29468 D9 0.69635 0.00066 0.00000 -0.02762 -0.02753 0.66882 D10 -2.48516 0.00095 0.00000 -0.01050 -0.01048 -2.49564 D11 -1.32062 -0.00134 0.00000 -0.05563 -0.05575 -1.37637 D12 1.78105 -0.00106 0.00000 -0.03851 -0.03869 1.74235 D13 2.64241 -0.00067 0.00000 -0.07789 -0.07809 2.56432 D14 -0.51053 -0.00059 0.00000 -0.07770 -0.07790 -0.58843 D15 0.11025 -0.00012 0.00000 -0.02091 -0.02085 0.08941 D16 -3.04269 -0.00004 0.00000 -0.02072 -0.02066 -3.06334 D17 -2.80480 0.00038 0.00000 0.05648 0.05648 -2.74832 D18 -0.16357 0.00032 0.00000 0.01270 0.01264 -0.15092 D19 -0.05743 0.00028 0.00000 0.01881 0.01869 -0.03874 D20 3.12263 0.00005 0.00000 -0.00392 -0.00393 3.11870 D21 3.12381 0.00014 0.00000 0.01703 0.01696 3.14077 D22 0.02068 -0.00009 0.00000 -0.00569 -0.00566 0.01502 D23 0.00736 -0.00004 0.00000 -0.01862 -0.01856 -0.01119 D24 3.13699 0.00006 0.00000 -0.01158 -0.01153 3.12546 D25 0.13180 -0.00023 0.00000 -0.00222 -0.00212 0.12968 D26 3.11647 -0.00022 0.00000 -0.00262 -0.00245 3.11402 D27 -0.03598 -0.00002 0.00000 0.00717 0.00732 -0.02867 D28 0.01290 -0.00037 0.00000 -0.01824 -0.01830 -0.00541 D29 -3.13956 -0.00016 0.00000 -0.00845 -0.00854 3.13509 D30 -3.11317 -0.00004 0.00000 -0.00422 -0.00407 -3.11723 D31 0.01700 0.00026 0.00000 0.00801 0.00806 0.02506 D32 -0.01175 0.00025 0.00000 0.01313 0.01317 0.00141 D33 3.11841 0.00055 0.00000 0.02536 0.02530 -3.13947 D34 -0.00521 0.00023 0.00000 0.01092 0.01093 0.00573 D35 3.13304 0.00016 0.00000 0.00721 0.00720 3.14024 D36 -3.13590 0.00002 0.00000 0.00108 0.00113 -3.13477 D37 0.00235 -0.00006 0.00000 -0.00263 -0.00261 -0.00026 D38 -0.00380 0.00004 0.00000 0.00183 0.00180 -0.00200 D39 -3.14154 -0.00016 0.00000 -0.00741 -0.00744 3.13420 D40 3.14114 0.00012 0.00000 0.00555 0.00556 -3.13649 D41 0.00340 -0.00008 0.00000 -0.00369 -0.00368 -0.00028 D42 0.00492 -0.00015 0.00000 -0.00687 -0.00689 -0.00197 D43 -3.13509 -0.00022 0.00000 -0.00979 -0.00978 3.13832 D44 -3.14053 0.00005 0.00000 0.00239 0.00236 -3.13817 D45 0.00265 -0.00002 0.00000 -0.00053 -0.00053 0.00212 D46 0.00297 -0.00000 0.00000 -0.00077 -0.00071 0.00226 D47 -3.12730 -0.00028 0.00000 -0.01275 -0.01274 -3.14004 D48 -3.14020 0.00006 0.00000 0.00213 0.00216 -3.13804 D49 0.01271 -0.00022 0.00000 -0.00985 -0.00986 0.00285 Item Value Threshold Converged? Maximum Force 0.011417 0.000450 NO RMS Force 0.001760 0.000300 NO Maximum Displacement 0.435477 0.001800 NO RMS Displacement 0.079331 0.001200 NO Predicted change in Energy=-6.458036D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349650 0.773504 0.334405 2 7 0 -0.112997 -0.053988 1.517361 3 6 0 1.694721 -0.776859 2.496618 4 6 0 1.388814 -0.803062 3.690482 5 7 0 -0.671625 -0.016437 3.722317 6 7 0 -0.762607 0.170754 2.572318 7 1 0 1.438259 -0.943596 4.748659 8 1 0 2.231246 -0.871836 1.577067 9 6 0 -1.579605 0.387073 -0.472670 10 6 0 -2.081311 1.296224 -1.415440 11 6 0 -3.186841 0.967398 -2.198695 12 6 0 -3.811236 -0.274994 -2.044721 13 6 0 -3.318424 -1.181139 -1.104952 14 6 0 -2.206517 -0.851898 -0.323278 15 1 0 -1.826870 -1.562446 0.405624 16 1 0 -3.796968 -2.148099 -0.974198 17 1 0 -4.677041 -0.528971 -2.650104 18 1 0 -3.565833 1.681992 -2.924470 19 1 0 -1.603044 2.266231 -1.534445 20 1 0 -0.387080 1.837052 0.600379 21 1 0 0.549329 0.633100 -0.277032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.462919 0.000000 3 C 3.355331 2.179296 0.000000 4 C 4.095250 2.745725 1.232712 0.000000 5 N 3.493654 2.274929 2.771313 2.205720 0.000000 6 N 2.354165 1.259141 2.634798 2.612895 1.168681 7 H 5.062676 3.693113 2.272722 1.068613 2.522819 8 H 3.303389 2.483529 1.068856 2.276169 3.709510 9 C 1.521016 2.511115 4.570845 5.249740 4.311051 10 C 2.516712 3.781356 5.818960 6.520676 5.486969 11 C 3.808391 4.929586 6.994144 7.665087 6.507889 12 C 4.329223 5.139480 7.154803 7.759636 6.571357 13 C 3.834840 4.292058 6.185982 6.730321 5.627131 14 C 2.553905 2.899558 4.814260 5.388790 4.406895 15 H 2.764763 2.539442 4.170253 4.659140 3.837341 16 H 4.704488 4.915772 6.639693 7.103570 6.030672 17 H 5.415722 6.198699 8.194483 8.779109 7.544123 18 H 4.667917 5.887747 7.944028 8.630273 7.445863 19 H 2.700338 4.113049 6.032008 6.758079 5.806174 20 H 1.096939 2.119436 3.842155 4.435397 3.641824 21 H 1.096236 2.032391 3.315576 4.302147 4.231715 6 7 8 9 10 6 N 0.000000 7 H 3.289688 0.000000 8 H 3.322750 3.270011 0.000000 9 C 3.160099 6.175796 4.506535 0.000000 10 C 4.348318 7.443137 5.679236 1.402526 0.000000 11 C 5.410556 8.562078 6.855277 2.428816 1.394207 12 C 5.550665 8.611286 7.070019 2.808889 2.420199 13 C 4.677834 7.546339 6.171526 2.425399 2.786428 14 C 3.393400 6.246386 4.827571 1.396562 2.413073 15 H 2.971734 5.468638 4.279898 2.152479 3.398971 16 H 5.211737 7.849174 6.669121 3.405191 3.873181 17 H 6.564000 9.607835 8.106229 3.895441 3.404930 18 H 6.352684 9.529510 7.771229 3.410753 2.151696 19 H 4.686455 7.683092 5.850705 2.158506 1.088033 20 H 2.608853 5.317151 3.891995 2.162403 2.688203 21 H 3.170762 5.341698 2.920849 2.152014 2.942103 11 12 13 14 15 11 C 0.000000 12 C 1.398970 0.000000 13 C 2.414498 1.395396 0.000000 14 C 2.790711 2.423079 1.398482 0.000000 15 H 3.877127 3.405794 2.156842 1.086420 0.000000 16 H 3.402642 2.157486 1.086790 2.152527 2.475517 17 H 2.159534 1.086559 2.158392 3.409090 4.304534 18 H 1.086751 2.159624 3.401378 3.877440 4.963859 19 H 2.153278 3.405043 3.874449 3.399093 4.297992 20 H 4.053366 4.814783 4.539869 3.375491 3.696960 21 H 4.214678 4.792065 4.351600 3.130821 3.306473 16 17 18 19 20 16 H 0.000000 17 H 2.490936 0.000000 18 H 4.304251 2.489662 0.000000 19 H 4.961198 4.302012 2.475085 0.000000 20 H 5.476135 5.879410 4.749007 2.494040 0.000000 21 H 5.206861 5.856348 5.004364 2.980086 1.759606 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.293635 1.165054 -0.107749 2 7 0 1.437019 0.253569 -0.152479 3 6 0 3.386157 0.349690 -1.122506 4 6 0 4.129438 -0.249976 -0.343075 5 7 0 2.805977 -0.784884 1.338451 6 7 0 1.836325 -0.294073 0.908689 7 1 0 4.997561 -0.696094 0.091980 8 1 0 3.010587 0.887867 -1.966167 9 6 0 -1.063093 0.477907 -0.083103 10 6 0 -2.190942 1.224054 0.288784 11 6 0 -3.457162 0.640543 0.292569 12 6 0 -3.612206 -0.701795 -0.069655 13 6 0 -2.492480 -1.449463 -0.436173 14 6 0 -1.223576 -0.861608 -0.444113 15 1 0 -0.356004 -1.448822 -0.731875 16 1 0 -2.600039 -2.493933 -0.716577 17 1 0 -4.597916 -1.158846 -0.060228 18 1 0 -4.322256 1.230121 0.584181 19 1 0 -2.074671 2.266636 0.577432 20 1 0 0.381844 1.864536 0.732620 21 1 0 0.387019 1.759826 -1.023860 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7047388 0.4407182 0.4216455 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 606.2733135865 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.72D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998613 0.052604 -0.001150 -0.001961 Ang= 6.04 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9741612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1798. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1781 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1798. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 802 722. Error on total polarization charges = 0.00842 SCF Done: E(RB3LYP) = -512.450427823 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000957104 -0.000399367 -0.001760950 2 7 -0.001229137 0.001711134 0.000769844 3 6 0.001660158 -0.000076885 -0.000025195 4 6 -0.001676222 0.000495871 0.000393390 5 7 0.000365079 -0.000387640 0.004856182 6 7 0.000270296 -0.000858974 -0.002821871 7 1 0.000571371 -0.000373971 -0.000172620 8 1 0.000147205 -0.000315744 0.000172413 9 6 -0.000110887 0.001872730 -0.000507880 10 6 0.000465797 -0.000446768 0.000511231 11 6 -0.000776324 -0.000660217 -0.000263117 12 6 0.000017454 0.000681451 -0.000235575 13 6 0.000480252 -0.000000651 0.000375646 14 6 -0.000932186 -0.001677940 -0.000606918 15 1 -0.000155650 0.000580337 -0.000304268 16 1 -0.000149446 0.000011085 -0.000180345 17 1 0.000022105 -0.000108024 -0.000006192 18 1 -0.000038650 0.000024069 0.000018368 19 1 -0.000125491 -0.000027174 0.000015301 20 1 0.000186443 -0.000157579 0.000004803 21 1 0.000050731 0.000114255 -0.000232249 ------------------------------------------------------------------- Cartesian Forces: Max 0.004856182 RMS 0.000973008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004471716 RMS 0.000719391 Search for a saddle point. Step number 10 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03062 0.00257 0.00821 0.01212 0.01552 Eigenvalues --- 0.01758 0.01929 0.02101 0.02113 0.02124 Eigenvalues --- 0.02127 0.02131 0.02132 0.02137 0.02138 Eigenvalues --- 0.02755 0.02992 0.04863 0.06526 0.10166 Eigenvalues --- 0.13389 0.13883 0.15972 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16001 0.16019 0.19392 Eigenvalues --- 0.22000 0.22000 0.22341 0.22464 0.23541 Eigenvalues --- 0.25074 0.25692 0.31136 0.34190 0.34191 Eigenvalues --- 0.35115 0.35131 0.35205 0.35205 0.35217 Eigenvalues --- 0.35876 0.36464 0.36468 0.41814 0.41845 Eigenvalues --- 0.45675 0.45829 0.46153 0.46306 0.64184 Eigenvalues --- 0.69841 0.85894 Eigenvectors required to have negative eigenvalues: R5 R9 A17 D8 D7 1 -0.62069 -0.60671 -0.18906 -0.16965 -0.16781 D12 D11 D10 D9 A12 1 -0.15285 -0.15101 -0.15048 -0.14864 -0.10470 RFO step: Lambda0=2.226714351D-10 Lambda=-2.40534127D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02507186 RMS(Int)= 0.00028099 Iteration 2 RMS(Cart)= 0.00041927 RMS(Int)= 0.00001191 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76452 0.00247 0.00000 0.00830 0.00830 2.77282 R2 2.87430 0.00162 0.00000 0.00543 0.00543 2.87974 R3 2.07291 -0.00016 0.00000 -0.00083 -0.00083 2.07209 R4 2.07159 0.00016 0.00000 0.00055 0.00055 2.07213 R5 4.11827 0.00146 0.00000 0.02786 0.02786 4.14613 R6 2.37943 0.00118 0.00000 0.00219 0.00219 2.38162 R7 2.32949 0.00069 0.00000 -0.00007 -0.00006 2.32942 R8 2.01985 -0.00005 0.00000 -0.00006 -0.00006 2.01979 R9 4.16821 -0.00053 0.00000 0.00836 0.00836 4.17657 R10 2.01939 -0.00010 0.00000 -0.00012 -0.00012 2.01926 R11 2.20849 0.00447 0.00000 0.00583 0.00583 2.21431 R12 2.65039 -0.00027 0.00000 -0.00089 -0.00089 2.64950 R13 2.63912 0.00135 0.00000 0.00355 0.00355 2.64267 R14 2.63467 0.00073 0.00000 0.00196 0.00196 2.63663 R15 2.05608 -0.00008 0.00000 -0.00023 -0.00023 2.05585 R16 2.64367 -0.00067 0.00000 -0.00180 -0.00180 2.64187 R17 2.05366 0.00002 0.00000 0.00006 0.00006 2.05372 R18 2.63692 0.00005 0.00000 0.00032 0.00032 2.63724 R19 2.05330 0.00001 0.00000 0.00005 0.00005 2.05335 R20 2.64275 -0.00020 0.00000 -0.00072 -0.00072 2.64203 R21 2.05374 0.00003 0.00000 0.00013 0.00013 2.05386 R22 2.05304 -0.00064 0.00000 -0.00180 -0.00180 2.05124 A1 2.00003 0.00210 0.00000 0.00838 0.00837 2.00840 A2 1.93679 -0.00100 0.00000 -0.00703 -0.00702 1.92977 A3 1.81926 -0.00018 0.00000 0.00301 0.00299 1.82225 A4 1.92559 -0.00051 0.00000 -0.00289 -0.00288 1.92271 A5 1.91202 -0.00064 0.00000 -0.00016 -0.00019 1.91183 A6 1.86231 0.00012 0.00000 -0.00153 -0.00153 1.86078 A7 2.32562 -0.00070 0.00000 -0.00201 -0.00203 2.32359 A8 2.08642 0.00177 0.00000 0.01290 0.01290 2.09933 A9 1.68170 -0.00100 0.00000 -0.00481 -0.00484 1.67686 A10 1.80944 0.00042 0.00000 -0.00295 -0.00296 1.80649 A11 1.63010 0.00012 0.00000 0.00626 0.00626 1.63636 A12 2.84343 -0.00054 0.00000 -0.00341 -0.00341 2.84002 A13 1.81132 0.00081 0.00000 0.00409 0.00408 1.81540 A14 2.82513 -0.00109 0.00000 -0.00910 -0.00911 2.81602 A15 1.64670 0.00028 0.00000 0.00507 0.00507 1.65177 A16 1.68670 -0.00088 0.00000 -0.00082 -0.00084 1.68586 A17 2.42751 0.00067 0.00000 0.00609 0.00607 2.43358 A18 2.07288 -0.00001 0.00000 0.00159 0.00159 2.07447 A19 2.13132 0.00083 0.00000 0.00147 0.00147 2.13278 A20 2.07877 -0.00082 0.00000 -0.00312 -0.00311 2.07565 A21 2.10412 0.00037 0.00000 0.00160 0.00160 2.10572 A22 2.08770 -0.00012 0.00000 -0.00034 -0.00034 2.08735 A23 2.09137 -0.00025 0.00000 -0.00126 -0.00126 2.09011 A24 2.09617 0.00013 0.00000 0.00039 0.00039 2.09655 A25 2.09051 -0.00006 0.00000 -0.00013 -0.00013 2.09038 A26 2.09648 -0.00007 0.00000 -0.00025 -0.00025 2.09623 A27 2.08656 -0.00008 0.00000 -0.00058 -0.00058 2.08598 A28 2.09660 0.00013 0.00000 0.00093 0.00093 2.09753 A29 2.10002 -0.00006 0.00000 -0.00035 -0.00035 2.09966 A30 2.09943 0.00012 0.00000 0.00026 0.00026 2.09969 A31 2.09821 -0.00030 0.00000 -0.00187 -0.00187 2.09634 A32 2.08555 0.00017 0.00000 0.00161 0.00161 2.08715 A33 2.10131 0.00027 0.00000 0.00145 0.00145 2.10276 A34 2.08878 -0.00033 0.00000 -0.00306 -0.00306 2.08572 A35 2.09309 0.00005 0.00000 0.00160 0.00160 2.09469 D1 2.52350 0.00008 0.00000 -0.03015 -0.03014 2.49336 D2 -1.40253 0.00000 0.00000 -0.01984 -0.01982 -1.42235 D3 -1.56455 0.00023 0.00000 -0.03326 -0.03327 -1.59782 D4 0.79261 0.00016 0.00000 -0.02295 -0.02295 0.76966 D5 0.43394 -0.00018 0.00000 -0.03662 -0.03664 0.39731 D6 2.79110 -0.00025 0.00000 -0.02631 -0.02631 2.76478 D7 2.86979 -0.00039 0.00000 -0.02497 -0.02497 2.84482 D8 -0.29468 -0.00052 0.00000 -0.02796 -0.02797 -0.32265 D9 0.66882 -0.00028 0.00000 -0.01967 -0.01966 0.64916 D10 -2.49564 -0.00041 0.00000 -0.02266 -0.02266 -2.51831 D11 -1.37637 0.00025 0.00000 -0.01600 -0.01600 -1.39236 D12 1.74235 0.00012 0.00000 -0.01900 -0.01900 1.72336 D13 2.56432 0.00064 0.00000 0.00490 0.00489 2.56921 D14 -0.58843 0.00058 0.00000 0.00222 0.00219 -0.58624 D15 0.08941 -0.00018 0.00000 -0.00940 -0.00937 0.08003 D16 -3.06334 -0.00024 0.00000 -0.01208 -0.01208 -3.07542 D17 -2.74832 0.00049 0.00000 0.00888 0.00885 -2.73946 D18 -0.15092 0.00012 0.00000 0.01431 0.01431 -0.13662 D19 -0.03874 0.00010 0.00000 0.00426 0.00427 -0.03447 D20 3.11870 -0.00012 0.00000 -0.00867 -0.00865 3.11005 D21 3.14077 0.00022 0.00000 0.01295 0.01294 -3.12948 D22 0.01502 0.00001 0.00000 0.00002 0.00002 0.01504 D23 -0.01119 -0.00005 0.00000 0.00086 0.00080 -0.01039 D24 3.12546 0.00000 0.00000 0.00475 0.00481 3.13027 D25 0.12968 -0.00002 0.00000 -0.01168 -0.01171 0.11797 D26 3.11402 -0.00004 0.00000 -0.00272 -0.00272 3.11130 D27 -0.02867 -0.00011 0.00000 -0.00425 -0.00425 -0.03292 D28 -0.00541 0.00007 0.00000 0.00013 0.00013 -0.00528 D29 3.13509 -0.00000 0.00000 -0.00141 -0.00141 3.13368 D30 -3.11723 0.00009 0.00000 0.00409 0.00409 -3.11315 D31 0.02506 0.00012 0.00000 0.00812 0.00811 0.03318 D32 0.00141 -0.00002 0.00000 0.00114 0.00114 0.00256 D33 -3.13947 -0.00000 0.00000 0.00517 0.00517 -3.13430 D34 0.00573 -0.00006 0.00000 -0.00138 -0.00137 0.00435 D35 3.14024 -0.00005 0.00000 -0.00125 -0.00125 3.13899 D36 -3.13477 0.00001 0.00000 0.00016 0.00016 -3.13460 D37 -0.00026 0.00002 0.00000 0.00029 0.00029 0.00003 D38 -0.00200 0.00002 0.00000 0.00136 0.00136 -0.00063 D39 3.13420 0.00005 0.00000 0.00137 0.00137 3.13558 D40 -3.13649 0.00001 0.00000 0.00124 0.00124 -3.13525 D41 -0.00028 0.00004 0.00000 0.00125 0.00125 0.00096 D42 -0.00197 0.00002 0.00000 -0.00010 -0.00010 -0.00207 D43 3.13832 0.00002 0.00000 -0.00094 -0.00094 3.13737 D44 -3.13817 -0.00001 0.00000 -0.00011 -0.00011 -3.13828 D45 0.00212 -0.00001 0.00000 -0.00095 -0.00095 0.00117 D46 0.00226 -0.00002 0.00000 -0.00116 -0.00116 0.00110 D47 -3.14004 -0.00004 0.00000 -0.00521 -0.00521 3.13793 D48 -3.13804 -0.00001 0.00000 -0.00032 -0.00032 -3.13836 D49 0.00285 -0.00004 0.00000 -0.00437 -0.00437 -0.00153 Item Value Threshold Converged? Maximum Force 0.004472 0.000450 NO RMS Force 0.000719 0.000300 NO Maximum Displacement 0.108841 0.001800 NO RMS Displacement 0.025028 0.001200 NO Predicted change in Energy=-1.214662D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355425 0.770041 0.335937 2 7 0 -0.122646 -0.042495 1.535354 3 6 0 1.693998 -0.801027 2.503983 4 6 0 1.403730 -0.798960 3.701996 5 7 0 -0.642814 0.033835 3.755413 6 7 0 -0.749339 0.203130 2.600847 7 1 0 1.471806 -0.928933 4.760423 8 1 0 2.217175 -0.929432 1.580844 9 6 0 -1.586260 0.385156 -0.475946 10 6 0 -2.093563 1.299157 -1.410296 11 6 0 -3.196743 0.971480 -2.199171 12 6 0 -3.812673 -0.275874 -2.060641 13 6 0 -3.315438 -1.188612 -1.129366 14 6 0 -2.207937 -0.860294 -0.341749 15 1 0 -1.827135 -1.572448 0.383556 16 1 0 -3.789245 -2.159556 -1.010907 17 1 0 -4.675295 -0.529880 -2.670582 18 1 0 -3.579674 1.691778 -2.917244 19 1 0 -1.622914 2.274009 -1.518478 20 1 0 -0.390269 1.835379 0.593144 21 1 0 0.545382 0.623546 -0.271892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.467312 0.000000 3 C 3.371767 2.194039 0.000000 4 C 4.109348 2.756156 1.232678 0.000000 5 N 3.509617 2.281461 2.779166 2.210145 0.000000 6 N 2.367778 1.260298 2.643409 2.617713 1.171765 7 H 5.079505 3.705283 2.270959 1.068549 2.531518 8 H 3.325097 2.502696 1.068825 2.275522 3.719700 9 C 1.523891 2.523961 4.587712 5.272321 4.349473 10 C 2.520003 3.789644 5.837634 6.539777 5.512737 11 C 3.813192 4.942155 7.012901 7.689121 6.546664 12 C 4.334753 5.157708 7.171820 7.790537 6.631020 13 C 3.839937 4.313727 6.200476 6.764942 5.700735 14 C 2.559111 2.922456 4.829783 5.422156 4.476139 15 H 2.766848 2.563724 4.182067 4.695617 3.918187 16 H 4.710376 4.940581 6.653271 7.143505 6.117909 17 H 5.421275 6.217239 8.210818 8.811169 7.607371 18 H 4.672105 5.897828 7.963378 8.651729 7.476515 19 H 2.703202 4.116174 6.052928 6.771784 5.813167 20 H 1.096502 2.117970 3.866020 4.452318 3.648189 21 H 1.096526 2.038629 3.324787 4.307211 4.240136 6 7 8 9 10 6 N 0.000000 7 H 3.298306 0.000000 8 H 3.335162 3.265777 0.000000 9 C 3.193779 6.204689 4.519363 0.000000 10 C 4.370066 7.466861 5.700525 1.402057 0.000000 11 C 5.442455 8.593187 6.871134 2.430419 1.395243 12 C 5.598475 8.653272 7.074363 2.811607 2.420540 13 C 4.736697 7.594390 6.166216 2.427708 2.785839 14 C 3.452137 6.291056 4.825221 1.398441 2.412075 15 H 3.038207 5.518523 4.266545 2.151506 3.396322 16 H 5.279022 7.905779 6.656384 3.408062 3.872666 17 H 6.613501 9.652250 8.108045 3.898186 3.405736 18 H 6.377789 9.556785 7.791469 3.411875 2.152573 19 H 4.692602 7.698099 5.883376 2.157772 1.087911 20 H 2.612286 5.336194 3.926639 2.162521 2.683750 21 H 3.178943 5.347209 2.939262 2.154615 2.952362 11 12 13 14 15 11 C 0.000000 12 C 1.398017 0.000000 13 C 2.413414 1.395567 0.000000 14 C 2.789829 2.423079 1.398103 0.000000 15 H 3.875290 3.405520 2.156690 1.085468 0.000000 16 H 3.400943 2.156559 1.086856 2.153227 2.477720 17 H 2.159265 1.086584 2.158352 3.408884 4.304268 18 H 1.086781 2.158636 3.400437 3.876584 4.962040 19 H 2.153338 3.404539 3.873731 3.398647 4.295890 20 H 4.052116 4.817968 4.546228 3.382987 3.704295 21 H 4.223619 4.795959 4.350300 3.128486 3.298611 16 17 18 19 20 16 H 0.000000 17 H 2.489066 0.000000 18 H 4.302419 2.489375 0.000000 19 H 4.960556 4.301879 2.474762 0.000000 20 H 5.485028 5.882840 4.745076 2.484101 0.000000 21 H 5.203921 5.859998 5.015485 2.996583 1.758485 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.289944 1.150709 -0.151820 2 7 0 1.440972 0.240698 -0.147632 3 6 0 3.387494 0.279448 -1.159245 4 6 0 4.142809 -0.264387 -0.351014 5 7 0 2.845329 -0.700833 1.384152 6 7 0 1.863421 -0.244705 0.936006 7 1 0 5.022453 -0.678228 0.092562 8 1 0 3.001894 0.755935 -2.034836 9 6 0 -1.072152 0.469370 -0.099722 10 6 0 -2.195016 1.228131 0.259752 11 6 0 -3.465118 0.651127 0.284485 12 6 0 -3.629694 -0.697332 -0.045701 13 6 0 -2.515572 -1.459372 -0.400149 14 6 0 -1.243833 -0.879186 -0.427685 15 1 0 -0.380008 -1.477082 -0.700752 16 1 0 -2.631895 -2.509550 -0.654808 17 1 0 -4.617635 -1.149042 -0.021324 18 1 0 -4.325324 1.251932 0.567631 19 1 0 -2.072965 2.276351 0.524118 20 1 0 0.376465 1.885003 0.657898 21 1 0 0.385785 1.707514 -1.091581 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6957141 0.4353065 0.4185256 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 604.6284333933 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.73D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999808 0.019587 -0.001075 0.000156 Ang= 2.25 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9730803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1785. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 927 750. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1795. Iteration 1 A^-1*A deviation from orthogonality is 4.09D-14 for 815 771. Error on total polarization charges = 0.00840 SCF Done: E(RB3LYP) = -512.450532959 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0099 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000647467 -0.000093996 0.000102357 2 7 -0.002005485 0.000881902 0.001007766 3 6 0.001633733 -0.000240731 0.001059413 4 6 -0.000938050 0.000162559 -0.000559087 5 7 -0.000222828 0.000035186 -0.002333177 6 7 0.001901356 -0.000445625 0.000023559 7 1 0.000074258 -0.000085527 0.000028033 8 1 -0.000360628 0.000073120 -0.000193207 9 6 -0.000164061 0.000288710 0.000410465 10 6 0.000378871 -0.000019823 0.000380019 11 6 -0.000175706 -0.000229957 -0.000110260 12 6 -0.000002515 0.000422939 -0.000170227 13 6 0.000399779 -0.000112651 0.000474379 14 6 -0.000106094 -0.000205457 -0.000395968 15 1 0.000112969 -0.000127222 0.000105627 16 1 0.000017897 0.000000625 -0.000008134 17 1 0.000031854 -0.000050569 0.000008106 18 1 0.000059789 0.000061698 0.000052924 19 1 -0.000067924 0.000063830 -0.000046395 20 1 0.000163911 0.000092776 -0.000218444 21 1 -0.000083660 -0.000471788 0.000382249 ------------------------------------------------------------------- Cartesian Forces: Max 0.002333177 RMS 0.000601851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002588952 RMS 0.000413984 Search for a saddle point. Step number 11 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03086 -0.00019 0.00766 0.01228 0.01543 Eigenvalues --- 0.01603 0.01829 0.02102 0.02112 0.02127 Eigenvalues --- 0.02129 0.02131 0.02135 0.02137 0.02143 Eigenvalues --- 0.02794 0.02998 0.04918 0.06544 0.10165 Eigenvalues --- 0.13412 0.13784 0.15959 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16010 0.16042 0.19536 Eigenvalues --- 0.22000 0.22000 0.22358 0.22535 0.23582 Eigenvalues --- 0.25077 0.25720 0.31204 0.34191 0.34193 Eigenvalues --- 0.35115 0.35133 0.35205 0.35205 0.35217 Eigenvalues --- 0.36014 0.36465 0.36468 0.41814 0.41859 Eigenvalues --- 0.45667 0.45829 0.46144 0.46311 0.64315 Eigenvalues --- 0.69960 0.86151 Eigenvectors required to have negative eigenvalues: R5 R9 A17 D7 D8 1 -0.64663 -0.60904 -0.19143 -0.13655 -0.13531 D9 D11 D10 D12 A12 1 -0.12164 -0.12139 -0.12040 -0.12015 -0.10367 RFO step: Lambda0=1.082413996D-05 Lambda=-4.69967981D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17012506 RMS(Int)= 0.03982863 Iteration 2 RMS(Cart)= 0.09537482 RMS(Int)= 0.00485586 Iteration 3 RMS(Cart)= 0.00627912 RMS(Int)= 0.00035933 Iteration 4 RMS(Cart)= 0.00002721 RMS(Int)= 0.00035904 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77282 -0.00099 0.00000 -0.00500 -0.00500 2.76782 R2 2.87974 -0.00078 0.00000 -0.01669 -0.01669 2.86305 R3 2.07209 0.00003 0.00000 -0.00338 -0.00338 2.06871 R4 2.07213 -0.00022 0.00000 -0.00499 -0.00499 2.06714 R5 4.14613 0.00076 0.00000 0.10135 0.10132 4.24745 R6 2.38162 -0.00259 0.00000 -0.02532 -0.02535 2.35627 R7 2.32942 -0.00051 0.00000 0.00235 0.00240 2.33182 R8 2.01979 -0.00002 0.00000 0.00092 0.00092 2.02070 R9 4.17657 -0.00033 0.00000 -0.06438 -0.06434 4.11223 R10 2.01926 0.00004 0.00000 0.00229 0.00229 2.02155 R11 2.21431 -0.00225 0.00000 -0.00881 -0.00884 2.20547 R12 2.64950 -0.00034 0.00000 -0.01149 -0.01143 2.63807 R13 2.64267 -0.00001 0.00000 0.00758 0.00765 2.65032 R14 2.63663 0.00004 0.00000 0.00605 0.00604 2.64266 R15 2.05585 0.00003 0.00000 0.00055 0.00055 2.05640 R16 2.64187 -0.00012 0.00000 -0.00646 -0.00653 2.63534 R17 2.05372 -0.00002 0.00000 -0.00029 -0.00029 2.05343 R18 2.63724 0.00034 0.00000 0.00991 0.00985 2.64709 R19 2.05335 -0.00002 0.00000 -0.00026 -0.00026 2.05308 R20 2.64203 -0.00046 0.00000 -0.01303 -0.01302 2.62901 R21 2.05386 -0.00001 0.00000 0.00010 0.00010 2.05396 R22 2.05124 0.00019 0.00000 0.00346 0.00346 2.05469 A1 2.00840 -0.00054 0.00000 -0.03735 -0.03743 1.97097 A2 1.92977 0.00033 0.00000 0.01374 0.01392 1.94370 A3 1.82225 -0.00022 0.00000 -0.02244 -0.02247 1.79977 A4 1.92271 0.00014 0.00000 0.01405 0.01397 1.93668 A5 1.91183 0.00030 0.00000 0.01841 0.01768 1.92950 A6 1.86078 0.00001 0.00000 0.01595 0.01574 1.87652 A7 2.32359 0.00024 0.00000 0.00608 0.00586 2.32945 A8 2.09933 -0.00031 0.00000 0.01116 0.01146 2.11078 A9 1.67686 0.00011 0.00000 -0.00901 -0.00914 1.66771 A10 1.80649 -0.00077 0.00000 -0.04077 -0.04118 1.76531 A11 1.63636 -0.00002 0.00000 0.03629 0.03569 1.67205 A12 2.84002 0.00079 0.00000 0.00307 0.00253 2.84255 A13 1.81540 -0.00013 0.00000 0.02785 0.02781 1.84321 A14 2.81602 -0.00003 0.00000 -0.05281 -0.05288 2.76313 A15 1.65177 0.00017 0.00000 0.02499 0.02484 1.67661 A16 1.68586 0.00018 0.00000 0.02705 0.02701 1.71286 A17 2.43358 0.00060 0.00000 -0.00677 -0.00713 2.42645 A18 2.07447 -0.00006 0.00000 0.01621 0.01559 2.09006 A19 2.13278 -0.00026 0.00000 -0.02544 -0.02594 2.10685 A20 2.07565 0.00031 0.00000 0.00796 0.00768 2.08333 A21 2.10572 -0.00016 0.00000 -0.00535 -0.00525 2.10048 A22 2.08735 0.00017 0.00000 0.00899 0.00891 2.09626 A23 2.09011 -0.00002 0.00000 -0.00366 -0.00374 2.08637 A24 2.09655 -0.00005 0.00000 -0.00056 -0.00057 2.09598 A25 2.09038 -0.00007 0.00000 -0.00495 -0.00495 2.08544 A26 2.09623 0.00012 0.00000 0.00549 0.00549 2.10172 A27 2.08598 0.00005 0.00000 0.00346 0.00339 2.08936 A28 2.09753 0.00003 0.00000 0.00218 0.00219 2.09973 A29 2.09966 -0.00007 0.00000 -0.00559 -0.00558 2.09408 A30 2.09969 -0.00005 0.00000 -0.00296 -0.00294 2.09675 A31 2.09634 0.00003 0.00000 -0.00247 -0.00249 2.09385 A32 2.08715 0.00002 0.00000 0.00545 0.00543 2.09258 A33 2.10276 -0.00011 0.00000 -0.00248 -0.00236 2.10040 A34 2.08572 0.00003 0.00000 -0.01250 -0.01261 2.07312 A35 2.09469 0.00008 0.00000 0.01492 0.01480 2.10949 D1 2.49336 0.00001 0.00000 -0.35068 -0.35046 2.14290 D2 -1.42235 0.00009 0.00000 -0.33848 -0.33810 -1.76045 D3 -1.59782 0.00004 0.00000 -0.34970 -0.34973 -1.94755 D4 0.76966 0.00012 0.00000 -0.33750 -0.33738 0.43228 D5 0.39731 0.00009 0.00000 -0.33685 -0.33728 0.06003 D6 2.76478 0.00017 0.00000 -0.32465 -0.32492 2.43987 D7 2.84482 0.00006 0.00000 -0.15854 -0.15860 2.68622 D8 -0.32265 -0.00001 0.00000 -0.21591 -0.21573 -0.53837 D9 0.64916 -0.00007 0.00000 -0.15951 -0.15945 0.48971 D10 -2.51831 -0.00015 0.00000 -0.21688 -0.21658 -2.73488 D11 -1.39236 -0.00035 0.00000 -0.19802 -0.19838 -1.59075 D12 1.72336 -0.00043 0.00000 -0.25539 -0.25551 1.46785 D13 2.56921 0.00004 0.00000 0.05207 0.05151 2.62072 D14 -0.58624 0.00004 0.00000 0.02111 0.02103 -0.56521 D15 0.08003 0.00012 0.00000 0.03682 0.03609 0.11612 D16 -3.07542 0.00012 0.00000 0.00586 0.00561 -3.06981 D17 -2.73946 -0.00035 0.00000 -0.01777 -0.01819 -2.75765 D18 -0.13662 -0.00017 0.00000 -0.00633 -0.00683 -0.14345 D19 -0.03447 -0.00008 0.00000 -0.03551 -0.03488 -0.06935 D20 3.11005 -0.00006 0.00000 -0.07505 -0.07423 3.03582 D21 -3.12948 0.00004 0.00000 0.06896 0.06880 -3.06068 D22 0.01504 0.00006 0.00000 0.02941 0.02945 0.04449 D23 -0.01039 0.00012 0.00000 0.03952 0.03989 0.02951 D24 3.13027 0.00011 0.00000 0.05206 0.05436 -3.09856 D25 0.11797 0.00011 0.00000 -0.01091 -0.01028 0.10769 D26 3.11130 -0.00005 0.00000 -0.03862 -0.03940 3.07190 D27 -0.03292 -0.00007 0.00000 -0.04951 -0.05018 -0.08310 D28 -0.00528 0.00003 0.00000 0.01736 0.01747 0.01219 D29 3.13368 0.00002 0.00000 0.00646 0.00669 3.14037 D30 -3.11315 0.00004 0.00000 0.04189 0.04135 -3.07180 D31 0.03318 0.00002 0.00000 0.05754 0.05699 0.09016 D32 0.00256 -0.00004 0.00000 -0.01540 -0.01545 -0.01289 D33 -3.13430 -0.00006 0.00000 0.00024 0.00019 -3.13411 D34 0.00435 -0.00001 0.00000 -0.00978 -0.00988 -0.00552 D35 3.13899 -0.00002 0.00000 -0.01307 -0.01303 3.12596 D36 -3.13460 0.00001 0.00000 0.00111 0.00082 -3.13378 D37 0.00003 -0.00000 0.00000 -0.00218 -0.00233 -0.00230 D38 -0.00063 -0.00001 0.00000 -0.00000 0.00005 -0.00058 D39 3.13558 0.00001 0.00000 0.01059 0.01065 -3.13696 D40 -3.13525 -0.00000 0.00000 0.00334 0.00328 -3.13197 D41 0.00096 0.00003 0.00000 0.01393 0.01388 0.01484 D42 -0.00207 0.00001 0.00000 0.00191 0.00195 -0.00012 D43 3.13737 0.00003 0.00000 0.00897 0.00884 -3.13697 D44 -3.13828 -0.00002 0.00000 -0.00872 -0.00863 3.13628 D45 0.00117 0.00000 0.00000 -0.00166 -0.00174 -0.00057 D46 0.00110 0.00002 0.00000 0.00593 0.00581 0.00691 D47 3.13793 0.00004 0.00000 -0.00987 -0.01024 3.12770 D48 -3.13836 -0.00000 0.00000 -0.00108 -0.00107 -3.13943 D49 -0.00153 0.00001 0.00000 -0.01689 -0.01711 -0.01864 Item Value Threshold Converged? Maximum Force 0.002589 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 1.071698 0.001800 NO RMS Displacement 0.251236 0.001200 NO Predicted change in Energy=-4.715041D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372071 0.885917 0.334820 2 7 0 -0.218234 0.145737 1.589296 3 6 0 1.429919 -1.120028 2.445678 4 6 0 1.267441 -0.936864 3.655090 5 7 0 -0.336429 0.525068 3.815577 6 7 0 -0.561031 0.649613 2.677100 7 1 0 1.414621 -1.059108 4.707603 8 1 0 1.776088 -1.496550 1.506623 9 6 0 -1.590546 0.457975 -0.457385 10 6 0 -2.194474 1.356499 -1.338726 11 6 0 -3.267832 0.949458 -2.137378 12 6 0 -3.737596 -0.361448 -2.062213 13 6 0 -3.129237 -1.267696 -1.184262 14 6 0 -2.060967 -0.861596 -0.390944 15 1 0 -1.588265 -1.551512 0.303881 16 1 0 -3.489204 -2.291578 -1.125451 17 1 0 -4.568476 -0.682582 -2.684204 18 1 0 -3.736910 1.664409 -2.807875 19 1 0 -1.839889 2.383525 -1.399270 20 1 0 -0.377063 1.966898 0.507599 21 1 0 0.544878 0.643861 -0.210336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464665 0.000000 3 C 3.424427 2.247656 0.000000 4 C 4.127314 2.765277 1.233947 0.000000 5 N 3.499594 2.261458 2.775419 2.176097 0.000000 6 N 2.361741 1.246883 2.673773 2.610878 1.167086 7 H 5.108485 3.720444 2.262797 1.069761 2.524182 8 H 3.415239 2.584814 1.069311 2.277692 3.725713 9 C 1.515058 2.483875 4.476725 5.198665 4.453708 10 C 2.518602 3.734272 5.795785 6.494811 5.541701 11 C 3.808048 4.882019 6.881572 7.594708 6.649128 12 C 4.316067 5.096730 6.899255 7.620305 6.848522 13 C 3.814134 4.261966 5.829594 6.546721 6.001014 14 C 2.536317 2.886474 4.505496 5.239690 4.753072 15 H 2.724177 2.531783 3.725977 4.445610 4.267468 16 H 4.684590 4.899959 6.190578 6.878553 6.502864 17 H 5.402268 6.154146 7.904921 8.620280 7.849573 18 H 4.669553 5.832886 7.877121 8.577883 7.532031 19 H 2.721100 4.070502 6.144115 6.799047 5.736627 20 H 1.094714 2.124129 4.068224 4.587257 3.608774 21 H 1.093884 2.017212 3.308929 4.238197 4.122959 6 7 8 9 10 6 N 0.000000 7 H 3.308454 0.000000 8 H 3.382034 3.250890 0.000000 9 C 3.304787 6.165198 4.360243 0.000000 10 C 4.392571 7.444381 5.656966 1.396008 0.000000 11 C 5.531354 8.533080 6.686018 2.424298 1.398436 12 C 5.794298 8.535951 6.665265 2.802990 2.419917 13 C 5.018154 7.443401 5.599594 2.423605 2.789989 14 C 3.734495 6.173646 4.327461 1.402490 2.415794 15 H 3.395928 5.352807 3.573301 2.148853 3.394433 16 H 5.628872 7.719520 5.939965 3.407530 3.876890 17 H 6.824803 9.517248 7.647161 3.889429 3.406471 18 H 6.418798 9.509901 7.681127 3.403993 2.152282 19 H 4.610718 7.729000 6.047685 2.158023 1.088200 20 H 2.544763 5.477853 4.198760 2.163466 2.661670 21 H 3.091982 5.276616 3.007522 2.157688 3.047157 11 12 13 14 15 11 C 0.000000 12 C 1.394561 0.000000 13 C 2.417314 1.400779 0.000000 14 C 2.790425 2.419581 1.391212 0.000000 15 H 3.877569 3.410905 2.160953 1.087296 0.000000 16 H 3.402545 2.159774 1.086908 2.150398 2.490835 17 H 2.157370 1.086444 2.159535 3.402747 4.308752 18 H 1.086626 2.158729 3.406263 3.876989 4.964056 19 H 2.154153 3.402302 3.878152 3.405350 4.295178 20 H 4.048164 4.828903 4.571592 3.412227 3.726623 21 H 4.282947 4.772805 4.254609 3.014871 3.103929 16 17 18 19 20 16 H 0.000000 17 H 2.486646 0.000000 18 H 4.306013 2.493023 0.000000 19 H 4.965059 4.300843 2.469815 0.000000 20 H 5.521494 5.897058 4.729952 2.439177 0.000000 21 H 5.072283 5.833168 5.111011 3.182311 1.765173 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259424 0.921401 -0.747295 2 7 0 1.395519 0.211865 -0.154768 3 6 0 3.160959 -0.876619 -1.021016 4 6 0 4.006404 -0.699081 -0.139920 5 7 0 3.058935 0.598520 1.327708 6 7 0 2.013362 0.689557 0.817239 7 1 0 4.936747 -0.796290 0.379118 8 1 0 2.654184 -1.225857 -1.895452 9 6 0 -1.079024 0.367649 -0.303091 10 6 0 -2.204374 1.193737 -0.301324 11 6 0 -3.461108 0.675072 0.026138 12 6 0 -3.598284 -0.675100 0.347105 13 6 0 -2.472399 -1.508468 0.339214 14 6 0 -1.222914 -0.991292 0.012430 15 1 0 -0.339050 -1.624531 0.015068 16 1 0 -2.575238 -2.562331 0.584502 17 1 0 -4.573678 -1.082646 0.597853 18 1 0 -4.325223 1.333809 0.037342 19 1 0 -2.106391 2.250181 -0.543204 20 1 0 0.319679 1.998164 -0.559279 21 1 0 0.402145 0.766104 -1.820652 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5577609 0.4429117 0.4194873 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 604.9355567625 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.949283 0.314276 -0.009627 -0.000437 Ang= 36.65 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9915372. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1802. Iteration 1 A*A^-1 deviation from orthogonality is 1.47D-15 for 1809 122. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1802. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 1479 1233. Error on total polarization charges = 0.00843 SCF Done: E(RB3LYP) = -512.449060976 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0097 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000283622 -0.001175689 0.002374119 2 7 0.004747420 -0.002310540 -0.006915694 3 6 -0.001571203 -0.000386101 0.003280108 4 6 0.000734223 -0.001237976 -0.002162564 5 7 -0.000626310 0.000753916 0.015033555 6 7 -0.000720854 0.000108085 -0.001705466 7 1 -0.000253541 0.001649877 -0.000102143 8 1 -0.001258892 0.001858278 -0.000826143 9 6 0.002813515 -0.002440480 -0.003272216 10 6 -0.003224284 0.001021102 -0.000749062 11 6 0.000409602 0.001251937 0.000523864 12 6 0.000409113 -0.002217004 0.000312575 13 6 -0.002724636 0.000119445 -0.002666552 14 6 0.001537985 0.002567648 0.002530136 15 1 -0.000948796 -0.000350699 -0.001291567 16 1 -0.000124399 0.000079587 0.000140025 17 1 -0.000334082 0.000237978 0.000089206 18 1 -0.000219968 -0.000393715 -0.000436742 19 1 0.000498125 -0.000510159 0.000216078 20 1 0.000826781 -0.000100641 0.000062730 21 1 0.000313824 0.001475150 -0.004434249 ------------------------------------------------------------------- Cartesian Forces: Max 0.015033555 RMS 0.002648819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012095890 RMS 0.002223250 Search for a saddle point. Step number 12 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03087 0.00145 0.00766 0.01232 0.01566 Eigenvalues --- 0.01607 0.01839 0.02102 0.02113 0.02127 Eigenvalues --- 0.02129 0.02132 0.02135 0.02137 0.02143 Eigenvalues --- 0.02798 0.03024 0.04932 0.06552 0.10179 Eigenvalues --- 0.13431 0.13788 0.15802 0.15958 0.15997 Eigenvalues --- 0.15998 0.16000 0.16004 0.16010 0.19632 Eigenvalues --- 0.22000 0.22000 0.22339 0.22523 0.23564 Eigenvalues --- 0.25013 0.25821 0.31221 0.34191 0.34197 Eigenvalues --- 0.35115 0.35134 0.35205 0.35205 0.35217 Eigenvalues --- 0.36047 0.36465 0.36468 0.41814 0.41857 Eigenvalues --- 0.45671 0.45829 0.46150 0.46316 0.64396 Eigenvalues --- 0.69937 0.86302 Eigenvectors required to have negative eigenvalues: R5 R9 A17 D7 D8 1 -0.64492 -0.61002 -0.19023 -0.14003 -0.13917 D9 D11 D10 D12 A12 1 -0.12463 -0.12423 -0.12377 -0.12337 -0.10296 RFO step: Lambda0=7.369711777D-06 Lambda=-2.11516115D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09705792 RMS(Int)= 0.00501182 Iteration 2 RMS(Cart)= 0.00621119 RMS(Int)= 0.00015709 Iteration 3 RMS(Cart)= 0.00002578 RMS(Int)= 0.00015602 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76782 0.00554 0.00000 0.00953 0.00953 2.77735 R2 2.86305 0.00412 0.00000 0.01248 0.01248 2.87553 R3 2.06871 -0.00009 0.00000 0.00108 0.00108 2.06979 R4 2.06714 0.00215 0.00000 0.00539 0.00539 2.07253 R5 4.24745 -0.00169 0.00000 -0.03475 -0.03476 4.21270 R6 2.35627 0.01029 0.00000 0.01651 0.01652 2.37279 R7 2.33182 0.00011 0.00000 -0.00220 -0.00221 2.32961 R8 2.02070 -0.00034 0.00000 -0.00088 -0.00088 2.01983 R9 4.11223 0.00007 0.00000 0.03177 0.03177 4.14400 R10 2.02155 -0.00032 0.00000 -0.00123 -0.00123 2.02033 R11 2.20547 0.01210 0.00000 0.01074 0.01074 2.21622 R12 2.63807 0.00245 0.00000 0.00703 0.00706 2.64514 R13 2.65032 -0.00016 0.00000 -0.00312 -0.00309 2.64724 R14 2.64266 0.00018 0.00000 -0.00193 -0.00193 2.64073 R15 2.05640 -0.00033 0.00000 -0.00073 -0.00073 2.05567 R16 2.63534 0.00044 0.00000 0.00288 0.00285 2.63819 R17 2.05343 0.00011 0.00000 0.00026 0.00026 2.05369 R18 2.64709 -0.00175 0.00000 -0.00544 -0.00548 2.64161 R19 2.05308 0.00013 0.00000 0.00030 0.00030 2.05339 R20 2.62901 0.00323 0.00000 0.00852 0.00852 2.63753 R21 2.05396 -0.00003 0.00000 -0.00010 -0.00010 2.05386 R22 2.05469 -0.00102 0.00000 -0.00258 -0.00258 2.05211 A1 1.97097 0.00424 0.00000 0.02526 0.02516 1.99613 A2 1.94370 -0.00254 0.00000 -0.01498 -0.01481 1.92889 A3 1.79977 0.00273 0.00000 0.02838 0.02833 1.82810 A4 1.93668 -0.00102 0.00000 -0.01179 -0.01181 1.92487 A5 1.92950 -0.00314 0.00000 -0.01370 -0.01430 1.91521 A6 1.87652 -0.00030 0.00000 -0.01260 -0.01269 1.86383 A7 2.32945 0.00229 0.00000 0.00739 0.00728 2.33672 A8 2.11078 0.00238 0.00000 0.00385 0.00394 2.11473 A9 1.66771 -0.00405 0.00000 -0.00353 -0.00359 1.66412 A10 1.76531 0.00348 0.00000 0.01864 0.01845 1.78376 A11 1.67205 -0.00412 0.00000 -0.02353 -0.02370 1.64834 A12 2.84255 0.00068 0.00000 0.00735 0.00724 2.84979 A13 1.84321 0.00240 0.00000 -0.00751 -0.00757 1.83564 A14 2.76313 0.00010 0.00000 0.02067 0.02067 2.78380 A15 1.67661 -0.00250 0.00000 -0.01290 -0.01291 1.66369 A16 1.71286 -0.00498 0.00000 -0.01996 -0.01997 1.69289 A17 2.42645 0.00325 0.00000 0.01440 0.01430 2.44075 A18 2.09006 -0.00079 0.00000 -0.00663 -0.00699 2.08307 A19 2.10685 0.00298 0.00000 0.01641 0.01607 2.12292 A20 2.08333 -0.00213 0.00000 -0.00654 -0.00674 2.07659 A21 2.10048 0.00125 0.00000 0.00463 0.00468 2.10515 A22 2.09626 -0.00123 0.00000 -0.00659 -0.00663 2.08963 A23 2.08637 -0.00001 0.00000 0.00207 0.00203 2.08840 A24 2.09598 0.00017 0.00000 0.00022 0.00022 2.09620 A25 2.08544 0.00048 0.00000 0.00359 0.00359 2.08903 A26 2.10172 -0.00065 0.00000 -0.00380 -0.00380 2.09792 A27 2.08936 -0.00041 0.00000 -0.00245 -0.00250 2.08686 A28 2.09973 0.00000 0.00000 -0.00080 -0.00080 2.09892 A29 2.09408 0.00041 0.00000 0.00330 0.00330 2.09738 A30 2.09675 0.00055 0.00000 0.00227 0.00227 2.09902 A31 2.09385 -0.00028 0.00000 0.00041 0.00040 2.09425 A32 2.09258 -0.00027 0.00000 -0.00266 -0.00267 2.08992 A33 2.10040 0.00058 0.00000 0.00205 0.00212 2.10251 A34 2.07312 0.00097 0.00000 0.00871 0.00866 2.08178 A35 2.10949 -0.00155 0.00000 -0.01060 -0.01065 2.09884 D1 2.14290 0.00077 0.00000 0.12492 0.12514 2.26803 D2 -1.76045 0.00041 0.00000 0.13821 0.13850 -1.62195 D3 -1.94755 0.00070 0.00000 0.11694 0.11695 -1.83061 D4 0.43228 0.00034 0.00000 0.13023 0.13032 0.56260 D5 0.06003 0.00070 0.00000 0.11107 0.11073 0.17077 D6 2.43987 0.00034 0.00000 0.12436 0.12410 2.56397 D7 2.68622 -0.00213 0.00000 0.02509 0.02506 2.71128 D8 -0.53837 -0.00139 0.00000 0.07019 0.07032 -0.46805 D9 0.48971 -0.00122 0.00000 0.03486 0.03490 0.52461 D10 -2.73488 -0.00049 0.00000 0.07996 0.08017 -2.65472 D11 -1.59075 0.00185 0.00000 0.06708 0.06682 -1.52392 D12 1.46785 0.00258 0.00000 0.11218 0.11209 1.57993 D13 2.62072 0.00016 0.00000 -0.01061 -0.01060 2.61013 D14 -0.56521 0.00047 0.00000 0.00646 0.00618 -0.55903 D15 0.11612 -0.00090 0.00000 -0.02288 -0.02295 0.09317 D16 -3.06981 -0.00060 0.00000 -0.00581 -0.00618 -3.07599 D17 -2.75765 -0.00085 0.00000 -0.01189 -0.01206 -2.76971 D18 -0.14345 0.00042 0.00000 0.00050 0.00028 -0.14317 D19 -0.06935 0.00025 0.00000 0.02268 0.02284 -0.04651 D20 3.03582 0.00060 0.00000 0.04188 0.04214 3.07796 D21 -3.06068 -0.00039 0.00000 -0.03160 -0.03174 -3.09243 D22 0.04449 -0.00004 0.00000 -0.01240 -0.01245 0.03204 D23 0.02951 -0.00047 0.00000 -0.02747 -0.02722 0.00229 D24 -3.09856 -0.00060 0.00000 -0.03532 -0.03473 -3.13328 D25 0.10769 -0.00008 0.00000 0.01129 0.01144 0.11913 D26 3.07190 0.00061 0.00000 0.02685 0.02649 3.09839 D27 -0.08310 0.00078 0.00000 0.03650 0.03618 -0.04692 D28 0.01219 -0.00036 0.00000 -0.01873 -0.01866 -0.00647 D29 3.14037 -0.00019 0.00000 -0.00909 -0.00897 3.13140 D30 -3.07180 -0.00047 0.00000 -0.02881 -0.02902 -3.10083 D31 0.09016 -0.00061 0.00000 -0.03778 -0.03800 0.05216 D32 -0.01289 0.00032 0.00000 0.01611 0.01606 0.00316 D33 -3.13411 0.00018 0.00000 0.00713 0.00708 -3.12703 D34 -0.00552 0.00017 0.00000 0.00982 0.00979 0.00427 D35 3.12596 0.00022 0.00000 0.01123 0.01126 3.13722 D36 -3.13378 0.00001 0.00000 0.00030 0.00017 -3.13361 D37 -0.00230 0.00005 0.00000 0.00171 0.00164 -0.00066 D38 -0.00058 0.00006 0.00000 0.00187 0.00190 0.00132 D39 -3.13696 -0.00019 0.00000 -0.00909 -0.00906 3.13716 D40 -3.13197 0.00001 0.00000 0.00040 0.00038 -3.13159 D41 0.01484 -0.00024 0.00000 -0.01056 -0.01058 0.00426 D42 -0.00012 -0.00010 0.00000 -0.00450 -0.00449 -0.00461 D43 -3.13697 -0.00019 0.00000 -0.00929 -0.00934 3.13687 D44 3.13628 0.00014 0.00000 0.00641 0.00645 -3.14046 D45 -0.00057 0.00005 0.00000 0.00163 0.00159 0.00102 D46 0.00691 -0.00007 0.00000 -0.00449 -0.00455 0.00236 D47 3.12770 0.00010 0.00000 0.00491 0.00474 3.13244 D48 -3.13943 0.00002 0.00000 0.00030 0.00030 -3.13912 D49 -0.01864 0.00019 0.00000 0.00970 0.00960 -0.00904 Item Value Threshold Converged? Maximum Force 0.012096 0.000450 NO RMS Force 0.002223 0.000300 NO Maximum Displacement 0.374921 0.001800 NO RMS Displacement 0.098207 0.001200 NO Predicted change in Energy=-1.205626D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357565 0.826918 0.327148 2 7 0 -0.173118 0.073261 1.575358 3 6 0 1.550605 -1.005670 2.488763 4 6 0 1.330700 -0.874466 3.694651 5 7 0 -0.473701 0.365658 3.817477 6 7 0 -0.637364 0.494409 2.663341 7 1 0 1.449477 -0.981711 4.751716 8 1 0 1.971613 -1.298150 1.550872 9 6 0 -1.579994 0.415227 -0.480090 10 6 0 -2.160809 1.333740 -1.362290 11 6 0 -3.252225 0.967395 -2.154359 12 6 0 -3.778223 -0.322915 -2.068148 13 6 0 -3.207064 -1.243039 -1.184280 14 6 0 -2.114525 -0.876947 -0.396638 15 1 0 -1.676302 -1.589209 0.296097 16 1 0 -3.613833 -2.248046 -1.108415 17 1 0 -4.629423 -0.609229 -2.679862 18 1 0 -3.694091 1.693806 -2.831218 19 1 0 -1.761488 2.343352 -1.429884 20 1 0 -0.380262 1.903314 0.528413 21 1 0 0.552315 0.632301 -0.253427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.469710 0.000000 3 C 3.416441 2.229264 0.000000 4 C 4.133403 2.766054 1.232777 0.000000 5 N 3.522590 2.280996 2.782775 2.192910 0.000000 6 N 2.376267 1.255626 2.658556 2.609731 1.172771 7 H 5.110122 3.719547 2.265338 1.069110 2.527216 8 H 3.382083 2.545828 1.068846 2.277294 3.726300 9 C 1.521662 2.514182 4.542432 5.250134 4.437952 10 C 2.522451 3.764240 5.837640 6.529890 5.532947 11 C 3.815320 4.918451 6.965539 7.655492 6.614008 12 C 4.331335 5.140902 7.044714 7.721085 6.784878 13 C 3.832595 4.307328 6.015230 6.673164 5.922562 14 C 2.552241 2.925873 4.666400 5.348667 4.689897 15 H 2.752763 2.580675 3.944772 4.593810 4.203316 16 H 4.703140 4.942634 6.415186 7.028839 6.399709 17 H 5.417878 6.199302 8.066262 8.730855 7.774049 18 H 4.675380 5.868674 7.943312 8.627370 7.506000 19 H 2.712514 4.087507 6.127128 6.795354 5.753648 20 H 1.095285 2.118512 4.004173 4.546264 3.631950 21 H 1.096734 2.045296 3.346512 4.296924 4.206669 6 7 8 9 10 6 N 0.000000 7 H 3.300780 0.000000 8 H 3.355237 3.258552 0.000000 9 C 3.282679 6.204912 4.435581 0.000000 10 C 4.385324 7.468370 5.700024 1.399746 0.000000 11 C 5.501949 8.578979 6.793372 2.429901 1.397415 12 C 5.737596 8.618202 6.863599 2.810515 2.420489 13 C 4.942294 7.549021 5.856858 2.427568 2.786777 14 C 3.664164 6.262479 4.546068 1.400857 2.412832 15 H 3.320347 5.476503 3.868650 2.151629 3.395383 16 H 5.532321 7.847410 6.258699 3.409445 3.873618 17 H 6.760500 9.608336 7.870666 3.897117 3.406637 18 H 6.400962 9.545448 7.762391 3.410568 2.153683 19 H 4.629982 7.718712 6.006787 2.157015 1.087815 20 H 2.570803 5.432090 4.101964 2.161212 2.658857 21 H 3.153076 5.334922 2.999424 2.155282 3.013741 11 12 13 14 15 11 C 0.000000 12 C 1.396068 0.000000 13 C 2.414355 1.397882 0.000000 14 C 2.790257 2.422557 1.395723 0.000000 15 H 3.876144 3.407525 2.157448 1.085928 0.000000 16 H 3.400561 2.157368 1.086856 2.152780 2.482085 17 H 2.158372 1.086605 2.159070 3.407270 4.305533 18 H 1.086765 2.157897 3.402155 3.876980 4.962838 19 H 2.154162 3.403466 3.874559 3.400375 4.295498 20 H 4.039973 4.821241 4.563295 3.404884 3.732480 21 H 4.266187 4.791577 4.303059 3.067634 3.194342 16 17 18 19 20 16 H 0.000000 17 H 2.487285 0.000000 18 H 4.302637 2.490327 0.000000 19 H 4.961396 4.301770 2.473984 0.000000 20 H 5.510805 5.887382 4.723609 2.436462 0.000000 21 H 5.136555 5.854860 5.079740 3.108927 1.759672 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269560 0.994527 -0.623530 2 7 0 1.421231 0.201928 -0.170219 3 6 0 3.274778 -0.538263 -1.163244 4 6 0 4.080381 -0.557259 -0.230302 5 7 0 2.981752 0.237701 1.493041 6 7 0 1.963078 0.420048 0.941276 7 1 0 4.993553 -0.720795 0.301083 8 1 0 2.815191 -0.653106 -2.121379 9 6 0 -1.083566 0.388804 -0.280593 10 6 0 -2.201585 1.224037 -0.172389 11 6 0 -3.465975 0.690202 0.090491 12 6 0 -3.624451 -0.687260 0.253244 13 6 0 -2.510905 -1.526335 0.153031 14 6 0 -1.249296 -0.992139 -0.113463 15 1 0 -0.382972 -1.643221 -0.182855 16 1 0 -2.625686 -2.599282 0.282901 17 1 0 -4.605766 -1.104671 0.461811 18 1 0 -4.323069 1.352939 0.175519 19 1 0 -2.085186 2.299136 -0.290519 20 1 0 0.334648 2.019146 -0.241995 21 1 0 0.383212 1.054238 -1.712723 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6038713 0.4336261 0.4185009 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 603.3877872825 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.74D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.996311 -0.085722 0.003865 -0.000582 Ang= -9.85 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10234227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1838. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1835 148. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1838. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1839 591. Error on total polarization charges = 0.00835 SCF Done: E(RB3LYP) = -512.450288603 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0099 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.001345202 0.000758965 0.001488677 2 7 0.001867286 0.000214904 -0.000386034 3 6 0.000320566 -0.000822603 0.002095024 4 6 0.000918078 -0.001082220 -0.001056400 5 7 -0.000935395 0.000645540 -0.002748646 6 7 0.000164951 -0.000944006 0.000838895 7 1 -0.000374322 0.000806727 0.000042543 8 1 -0.000894978 0.000956698 -0.000561370 9 6 -0.000316442 -0.000965611 0.000499313 10 6 -0.000642745 0.000217263 -0.000433354 11 6 0.000570172 0.000529901 0.000281091 12 6 -0.000005424 -0.000683969 0.000375032 13 6 -0.000471246 0.000135457 -0.000606360 14 6 0.000666889 0.000915902 0.000215003 15 1 -0.000064145 -0.000237643 -0.000095382 16 1 0.000069364 -0.000011721 0.000119666 17 1 -0.000005995 0.000064949 0.000003867 18 1 0.000014541 -0.000038807 -0.000031087 19 1 0.000078631 -0.000021711 0.000011872 20 1 0.000536043 0.000110240 -0.000372305 21 1 -0.000150628 -0.000548255 0.000319955 ------------------------------------------------------------------- Cartesian Forces: Max 0.002748646 RMS 0.000755961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002809061 RMS 0.000515666 Search for a saddle point. Step number 13 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03121 -0.00000 0.00760 0.01225 0.01585 Eigenvalues --- 0.01611 0.01825 0.02101 0.02113 0.02127 Eigenvalues --- 0.02129 0.02132 0.02135 0.02137 0.02144 Eigenvalues --- 0.02794 0.03012 0.04958 0.06555 0.10188 Eigenvalues --- 0.13461 0.13792 0.15917 0.15952 0.15997 Eigenvalues --- 0.15998 0.15999 0.16006 0.16015 0.19748 Eigenvalues --- 0.22000 0.22000 0.22378 0.22559 0.23589 Eigenvalues --- 0.25073 0.25839 0.31222 0.34191 0.34198 Eigenvalues --- 0.35115 0.35134 0.35205 0.35205 0.35217 Eigenvalues --- 0.36079 0.36465 0.36468 0.41814 0.41864 Eigenvalues --- 0.45667 0.45829 0.46144 0.46318 0.64411 Eigenvalues --- 0.69985 0.86342 Eigenvectors required to have negative eigenvalues: R5 R9 A17 D8 D7 1 -0.63608 -0.61310 -0.18997 -0.15243 -0.14822 D12 D10 D11 D9 A12 1 -0.13765 -0.13644 -0.13345 -0.13223 -0.10445 RFO step: Lambda0=2.719258319D-05 Lambda=-1.22968338D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15037377 RMS(Int)= 0.04001888 Iteration 2 RMS(Cart)= 0.08598832 RMS(Int)= 0.00429550 Iteration 3 RMS(Cart)= 0.00527158 RMS(Int)= 0.00030035 Iteration 4 RMS(Cart)= 0.00002355 RMS(Int)= 0.00030016 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77735 -0.00125 0.00000 -0.02182 -0.02182 2.75553 R2 2.87553 -0.00007 0.00000 0.00106 0.00106 2.87659 R3 2.06979 0.00003 0.00000 0.00381 0.00381 2.07360 R4 2.07253 -0.00020 0.00000 -0.00326 -0.00326 2.06926 R5 4.21270 -0.00022 0.00000 -0.15874 -0.15862 4.05408 R6 2.37279 -0.00173 0.00000 -0.00152 -0.00140 2.37139 R7 2.32961 -0.00101 0.00000 0.00265 0.00259 2.33220 R8 2.01983 -0.00012 0.00000 -0.00036 -0.00036 2.01946 R9 4.14400 0.00053 0.00000 0.01777 0.01761 4.16161 R10 2.02033 -0.00008 0.00000 -0.00126 -0.00126 2.01907 R11 2.21622 -0.00281 0.00000 -0.01070 -0.01069 2.20552 R12 2.64514 0.00034 0.00000 0.00742 0.00741 2.65255 R13 2.64724 -0.00065 0.00000 -0.01066 -0.01067 2.63657 R14 2.64073 -0.00054 0.00000 -0.00936 -0.00937 2.63137 R15 2.05567 0.00001 0.00000 0.00030 0.00030 2.05598 R16 2.63819 0.00041 0.00000 0.00748 0.00748 2.64567 R17 2.05369 -0.00001 0.00000 -0.00018 -0.00018 2.05351 R18 2.64161 -0.00043 0.00000 -0.00806 -0.00806 2.63356 R19 2.05339 -0.00001 0.00000 -0.00028 -0.00028 2.05311 R20 2.63753 0.00032 0.00000 0.00696 0.00697 2.64450 R21 2.05386 -0.00001 0.00000 -0.00017 -0.00017 2.05369 R22 2.05211 0.00007 0.00000 0.00007 0.00007 2.05218 A1 1.99613 -0.00044 0.00000 0.01028 0.01017 2.00631 A2 1.92889 0.00045 0.00000 0.01238 0.01226 1.94115 A3 1.82810 -0.00035 0.00000 -0.02518 -0.02513 1.80297 A4 1.92487 0.00003 0.00000 0.00268 0.00250 1.92737 A5 1.91521 0.00039 0.00000 0.00036 0.00039 1.91560 A6 1.86383 -0.00007 0.00000 -0.00279 -0.00273 1.86110 A7 2.33672 0.00136 0.00000 0.01292 0.01238 2.34911 A8 2.11473 -0.00132 0.00000 -0.02213 -0.02285 2.09187 A9 1.66412 0.00020 0.00000 0.04041 0.04030 1.70442 A10 1.78376 -0.00026 0.00000 0.03010 0.02975 1.81351 A11 1.64834 -0.00129 0.00000 -0.03179 -0.03219 1.61615 A12 2.84979 0.00156 0.00000 0.00413 0.00373 2.85352 A13 1.83564 -0.00049 0.00000 -0.03037 -0.03063 1.80501 A14 2.78380 0.00102 0.00000 0.03728 0.03731 2.82111 A15 1.66369 -0.00053 0.00000 -0.00672 -0.00667 1.65703 A16 1.69289 0.00018 0.00000 -0.00455 -0.00477 1.68812 A17 2.44075 0.00039 0.00000 -0.03106 -0.03111 2.40964 A18 2.08307 -0.00020 0.00000 -0.01550 -0.01549 2.06757 A19 2.12292 0.00012 0.00000 0.01443 0.01443 2.13735 A20 2.07659 0.00008 0.00000 0.00076 0.00072 2.07731 A21 2.10515 -0.00002 0.00000 -0.00020 -0.00023 2.10492 A22 2.08963 -0.00006 0.00000 -0.00342 -0.00340 2.08623 A23 2.08840 0.00008 0.00000 0.00361 0.00362 2.09202 A24 2.09620 -0.00002 0.00000 0.00012 0.00010 2.09630 A25 2.08903 0.00004 0.00000 0.00170 0.00171 2.09074 A26 2.09792 -0.00001 0.00000 -0.00180 -0.00179 2.09613 A27 2.08686 -0.00002 0.00000 -0.00078 -0.00081 2.08605 A28 2.09892 -0.00005 0.00000 -0.00289 -0.00290 2.09603 A29 2.09738 0.00007 0.00000 0.00372 0.00372 2.10110 A30 2.09902 -0.00001 0.00000 0.00060 0.00058 2.09960 A31 2.09425 0.00014 0.00000 0.00590 0.00591 2.10016 A32 2.08992 -0.00013 0.00000 -0.00650 -0.00649 2.08342 A33 2.10251 -0.00001 0.00000 -0.00039 -0.00043 2.10209 A34 2.08178 0.00024 0.00000 0.01199 0.01198 2.09376 A35 2.09884 -0.00024 0.00000 -0.01149 -0.01150 2.08734 D1 2.26803 0.00020 0.00000 0.30201 0.30203 2.57006 D2 -1.62195 0.00057 0.00000 0.37705 0.37690 -1.24505 D3 -1.83061 0.00027 0.00000 0.32373 0.32389 -1.50672 D4 0.56260 0.00064 0.00000 0.39877 0.39877 0.96136 D5 0.17077 0.00021 0.00000 0.31278 0.31284 0.48361 D6 2.56397 0.00058 0.00000 0.38782 0.38772 2.95169 D7 2.71128 0.00016 0.00000 0.16221 0.16224 2.87352 D8 -0.46805 0.00019 0.00000 0.15265 0.15267 -0.31539 D9 0.52461 -0.00013 0.00000 0.13545 0.13544 0.66005 D10 -2.65472 -0.00010 0.00000 0.12589 0.12586 -2.52885 D11 -1.52392 -0.00030 0.00000 0.13705 0.13705 -1.38687 D12 1.57993 -0.00027 0.00000 0.12749 0.12748 1.70741 D13 2.61013 -0.00044 0.00000 0.00589 0.00625 2.61637 D14 -0.55903 -0.00021 0.00000 0.03209 0.03225 -0.52678 D15 0.09317 -0.00014 0.00000 -0.04000 -0.04102 0.05215 D16 -3.07599 0.00009 0.00000 -0.01380 -0.01501 -3.09100 D17 -2.76971 -0.00071 0.00000 -0.01541 -0.01548 -2.78519 D18 -0.14317 0.00025 0.00000 0.03523 0.03486 -0.10830 D19 -0.04651 0.00006 0.00000 0.03183 0.03209 -0.01441 D20 3.07796 0.00029 0.00000 0.06545 0.06601 -3.13922 D21 -3.09243 -0.00021 0.00000 -0.05780 -0.05809 3.13267 D22 0.03204 0.00002 0.00000 -0.02417 -0.02417 0.00786 D23 0.00229 0.00008 0.00000 -0.02724 -0.02659 -0.02431 D24 -3.13328 -0.00001 0.00000 -0.03967 -0.03793 3.11198 D25 0.11913 -0.00024 0.00000 -0.02095 -0.01987 0.09927 D26 3.09839 0.00005 0.00000 0.00905 0.00911 3.10750 D27 -0.04692 0.00006 0.00000 0.00592 0.00598 -0.04094 D28 -0.00647 0.00002 0.00000 0.01804 0.01803 0.01156 D29 3.13140 0.00003 0.00000 0.01491 0.01490 -3.13689 D30 -3.10083 -0.00005 0.00000 -0.00645 -0.00635 -3.10718 D31 0.05216 -0.00007 0.00000 -0.01825 -0.01825 0.03391 D32 0.00316 -0.00003 0.00000 -0.01632 -0.01632 -0.01315 D33 -3.12703 -0.00005 0.00000 -0.02812 -0.02821 3.12794 D34 0.00427 0.00001 0.00000 -0.00458 -0.00455 -0.00028 D35 3.13722 0.00001 0.00000 -0.00212 -0.00211 3.13510 D36 -3.13361 0.00000 0.00000 -0.00143 -0.00140 -3.13501 D37 -0.00066 0.00000 0.00000 0.00102 0.00104 0.00038 D38 0.00132 -0.00004 0.00000 -0.01079 -0.01078 -0.00946 D39 3.13716 -0.00002 0.00000 -0.00078 -0.00081 3.13635 D40 -3.13159 -0.00004 0.00000 -0.01328 -0.01324 3.13836 D41 0.00426 -0.00002 0.00000 -0.00327 -0.00327 0.00099 D42 -0.00461 0.00004 0.00000 0.01249 0.01248 0.00787 D43 3.13687 0.00001 0.00000 0.00875 0.00872 -3.13759 D44 -3.14046 0.00002 0.00000 0.00251 0.00250 -3.13796 D45 0.00102 -0.00001 0.00000 -0.00123 -0.00126 -0.00023 D46 0.00236 -0.00000 0.00000 0.00115 0.00117 0.00353 D47 3.13244 0.00002 0.00000 0.01322 0.01318 -3.13757 D48 -3.13912 0.00002 0.00000 0.00489 0.00489 -3.13424 D49 -0.00904 0.00005 0.00000 0.01695 0.01689 0.00785 Item Value Threshold Converged? Maximum Force 0.002809 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 1.049476 0.001800 NO RMS Displacement 0.218377 0.001200 NO Predicted change in Energy=-1.162014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318761 0.767364 0.311395 2 7 0 -0.064260 -0.036782 1.500855 3 6 0 1.702844 -0.711647 2.512950 4 6 0 1.356452 -0.788883 3.694967 5 7 0 -0.744734 -0.130628 3.655844 6 7 0 -0.796244 0.094006 2.511712 7 1 0 1.381067 -0.955450 4.750062 8 1 0 2.268689 -0.742792 1.606932 9 6 0 -1.570070 0.385068 -0.466581 10 6 0 -2.069383 1.289468 -1.416859 11 6 0 -3.187370 0.968221 -2.182266 12 6 0 -3.825656 -0.265835 -2.009708 13 6 0 -3.327069 -1.172212 -1.075865 14 6 0 -2.202249 -0.848652 -0.308768 15 1 0 -1.821120 -1.565013 0.412958 16 1 0 -3.810021 -2.135357 -0.933833 17 1 0 -4.700851 -0.514235 -2.603610 18 1 0 -3.566376 1.680769 -2.909922 19 1 0 -1.580150 2.252090 -1.549913 20 1 0 -0.328692 1.838230 0.550602 21 1 0 0.568673 0.592270 -0.305729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.458162 0.000000 3 C 3.334847 2.145329 0.000000 4 C 4.083724 2.719964 1.234146 0.000000 5 N 3.489008 2.261820 2.763047 2.202230 0.000000 6 N 2.350062 1.254886 2.625742 2.610304 1.167113 7 H 5.055617 3.672910 2.273246 1.068445 2.529165 8 H 3.264028 2.439744 1.068653 2.279077 3.695065 9 C 1.522226 2.513211 4.559864 5.221224 4.235742 10 C 2.514784 3.780545 5.803238 6.495126 5.431730 11 C 3.806259 4.932467 6.984354 7.633846 6.423198 12 C 4.330512 5.150206 7.156641 7.724710 6.450491 13 C 3.838797 4.309827 6.196107 6.696503 5.490211 14 C 2.558053 2.916311 4.819815 5.357035 4.284630 15 H 2.776216 2.570130 4.190050 4.633673 3.705721 16 H 4.708001 4.935833 6.655745 7.066203 5.871971 17 H 5.416869 6.210682 8.199114 8.742907 7.414767 18 H 4.664568 5.888103 7.930692 8.599882 7.372388 19 H 2.694435 4.104149 6.005717 6.736461 5.785773 20 H 1.097303 2.118626 3.805236 4.430402 3.700273 21 H 1.095007 2.014959 3.306281 4.305084 4.235762 6 7 8 9 10 6 N 0.000000 7 H 3.294276 0.000000 8 H 3.303433 3.272975 0.000000 9 C 3.090914 6.141625 4.506395 0.000000 10 C 4.299266 7.414593 5.665003 1.403668 0.000000 11 C 5.339959 8.522224 6.859604 2.428848 1.392459 12 C 5.454361 8.560376 7.102719 2.809374 2.419697 13 C 4.569364 7.493661 6.220475 2.425571 2.785305 14 C 3.289462 6.200268 4.865223 1.395213 2.411862 15 H 2.864870 5.425499 4.339142 2.153933 3.399695 16 H 5.091629 7.787569 6.733902 3.404151 3.872022 17 H 6.463933 9.553057 8.145882 3.895822 3.403872 18 H 6.291706 9.492218 7.766827 3.410864 2.150195 19 H 4.665686 7.664646 5.809349 2.158583 1.087977 20 H 2.665872 5.325729 3.811023 2.165032 2.683664 21 H 3.170054 5.349434 2.886298 2.154769 2.946191 11 12 13 14 15 11 C 0.000000 12 C 1.400028 0.000000 13 C 2.413523 1.393619 0.000000 14 C 2.789531 2.422462 1.399410 0.000000 15 H 3.875448 3.402255 2.153780 1.085965 0.000000 16 H 3.402715 2.157050 1.086767 2.152033 2.468778 17 H 2.160054 1.086457 2.157363 3.408980 4.300775 18 H 1.086671 2.160295 3.400079 3.876185 4.962111 19 H 2.152057 3.404946 3.873279 3.397359 4.298977 20 H 4.049386 4.817784 4.549552 3.386454 3.718649 21 H 4.215518 4.790618 4.345494 3.123184 3.298711 16 17 18 19 20 16 H 0.000000 17 H 2.491941 0.000000 18 H 4.304312 2.489760 0.000000 19 H 4.959996 4.301350 2.474091 0.000000 20 H 5.487494 5.882085 4.741584 2.479837 0.000000 21 H 5.196867 5.854272 5.006524 2.986710 1.758120 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.300935 1.196975 -0.065997 2 7 0 1.458790 0.314270 -0.146254 3 6 0 3.409288 0.464714 -1.026798 4 6 0 4.118480 -0.234574 -0.297990 5 7 0 2.716824 -0.954805 1.240335 6 7 0 1.775226 -0.392397 0.841282 7 1 0 4.968719 -0.736976 0.109762 8 1 0 3.061343 1.108478 -1.805593 9 6 0 -1.046826 0.489391 -0.059951 10 6 0 -2.180960 1.213847 0.339032 11 6 0 -3.441636 0.622770 0.322673 12 6 0 -3.589167 -0.705561 -0.094280 13 6 0 -2.468060 -1.425705 -0.502550 14 6 0 -1.202033 -0.829641 -0.487367 15 1 0 -0.336706 -1.400144 -0.811494 16 1 0 -2.568014 -2.456410 -0.832277 17 1 0 -4.572252 -1.168020 -0.102310 18 1 0 -4.309884 1.193955 0.640077 19 1 0 -2.070071 2.244429 0.669632 20 1 0 0.379628 1.878417 0.790459 21 1 0 0.391243 1.813511 -0.966423 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7119596 0.4491331 0.4248814 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 608.2143048078 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.72D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.959039 -0.283116 0.009405 0.000599 Ang= -32.91 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9763248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 485. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1800 1587. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 485. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-14 for 1718 1679. Error on total polarization charges = 0.00842 SCF Done: E(RB3LYP) = -512.449998836 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0097 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001909716 -0.001495189 -0.003036481 2 7 -0.000646650 -0.000560908 -0.003719125 3 6 0.000447853 0.001496328 -0.000959442 4 6 -0.003522161 0.000845143 0.000248241 5 7 0.000997362 -0.002963615 0.012818525 6 7 -0.001377038 0.002711164 -0.002809619 7 1 0.000972325 -0.000817953 -0.000097974 8 1 0.001440742 -0.000884256 0.000822104 9 6 0.002072265 0.002576626 -0.002701747 10 6 0.000774635 -0.000004775 0.002101705 11 6 -0.001876668 -0.001214172 -0.000684277 12 6 0.000318331 0.001481755 -0.001462214 13 6 0.000872106 -0.000279249 0.001597039 14 6 -0.001746161 -0.002353010 -0.000241911 15 1 0.000188869 0.000578090 0.000075773 16 1 -0.000205968 0.000033575 -0.000299393 17 1 -0.000096444 -0.000103242 0.000052179 18 1 -0.000077643 0.000048315 -0.000016775 19 1 -0.000177645 0.000014406 -0.000015239 20 1 -0.000380504 -0.000101546 0.000489940 21 1 0.000112678 0.000992516 -0.002161308 ------------------------------------------------------------------- Cartesian Forces: Max 0.012818525 RMS 0.002161784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011785824 RMS 0.001774532 Search for a saddle point. Step number 14 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03362 0.00192 0.00330 0.01049 0.01556 Eigenvalues --- 0.01631 0.01848 0.02101 0.02113 0.02126 Eigenvalues --- 0.02129 0.02133 0.02136 0.02139 0.02142 Eigenvalues --- 0.02707 0.02986 0.04961 0.06550 0.10203 Eigenvalues --- 0.13465 0.13771 0.15688 0.15978 0.15997 Eigenvalues --- 0.15999 0.16000 0.16002 0.16009 0.20458 Eigenvalues --- 0.22000 0.22000 0.22320 0.22614 0.23594 Eigenvalues --- 0.25063 0.25925 0.31245 0.34192 0.34201 Eigenvalues --- 0.35115 0.35134 0.35205 0.35205 0.35217 Eigenvalues --- 0.36156 0.36466 0.36468 0.41814 0.41868 Eigenvalues --- 0.45660 0.45830 0.46138 0.46321 0.64646 Eigenvalues --- 0.70224 0.86664 Eigenvectors required to have negative eigenvalues: R5 R9 A17 D8 D7 1 -0.62478 -0.58668 -0.18425 -0.17485 -0.17123 D12 D10 D11 D9 A12 1 -0.15943 -0.15933 -0.15581 -0.15571 -0.08745 RFO step: Lambda0=1.145389632D-04 Lambda=-1.36888603D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08501299 RMS(Int)= 0.00414310 Iteration 2 RMS(Cart)= 0.00587572 RMS(Int)= 0.00007849 Iteration 3 RMS(Cart)= 0.00002721 RMS(Int)= 0.00007709 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75553 0.00495 0.00000 0.01413 0.01413 2.76966 R2 2.87659 0.00058 0.00000 -0.00069 -0.00069 2.87590 R3 2.07360 0.00001 0.00000 -0.00138 -0.00138 2.07222 R4 2.06926 0.00115 0.00000 0.00297 0.00297 2.07224 R5 4.05408 0.00149 0.00000 0.10196 0.10197 4.15605 R6 2.37139 0.00839 0.00000 0.00464 0.00467 2.37606 R7 2.33220 0.00156 0.00000 -0.00342 -0.00344 2.32876 R8 2.01946 0.00009 0.00000 0.00008 0.00008 2.01954 R9 4.16161 -0.00190 0.00000 0.02278 0.02275 4.18436 R10 2.01907 0.00005 0.00000 0.00065 0.00065 2.01972 R11 2.20552 0.01179 0.00000 0.00891 0.00892 2.21445 R12 2.65255 -0.00058 0.00000 -0.00357 -0.00357 2.64898 R13 2.63657 0.00193 0.00000 0.00602 0.00602 2.64259 R14 2.63137 0.00176 0.00000 0.00553 0.00552 2.63689 R15 2.05598 -0.00006 0.00000 -0.00017 -0.00017 2.05580 R16 2.64567 -0.00109 0.00000 -0.00406 -0.00406 2.64161 R17 2.05351 0.00007 0.00000 0.00016 0.00016 2.05367 R18 2.63356 0.00114 0.00000 0.00459 0.00459 2.63815 R19 2.05311 0.00007 0.00000 0.00020 0.00020 2.05331 R20 2.64450 -0.00045 0.00000 -0.00335 -0.00335 2.64116 R21 2.05369 0.00002 0.00000 0.00008 0.00008 2.05377 R22 2.05218 -0.00027 0.00000 -0.00001 -0.00001 2.05216 A1 2.00631 0.00194 0.00000 -0.00034 -0.00039 2.00592 A2 1.94115 -0.00170 0.00000 -0.01130 -0.01132 1.92984 A3 1.80297 0.00184 0.00000 0.02049 0.02050 1.82347 A4 1.92737 -0.00032 0.00000 -0.00384 -0.00391 1.92346 A5 1.91560 -0.00186 0.00000 -0.00387 -0.00393 1.91167 A6 1.86110 0.00008 0.00000 0.00049 0.00053 1.86163 A7 2.34911 -0.00107 0.00000 -0.00216 -0.00219 2.34692 A8 2.09187 0.00373 0.00000 0.02085 0.02085 2.11272 A9 1.70442 -0.00282 0.00000 -0.02352 -0.02347 1.68095 A10 1.81351 0.00185 0.00000 -0.01375 -0.01387 1.79964 A11 1.61615 0.00095 0.00000 0.01569 0.01562 1.63177 A12 2.85352 -0.00280 0.00000 -0.00200 -0.00206 2.85146 A13 1.80501 0.00261 0.00000 0.01554 0.01546 1.82046 A14 2.82111 -0.00248 0.00000 -0.02064 -0.02061 2.80050 A15 1.65703 -0.00013 0.00000 0.00517 0.00520 1.66222 A16 1.68812 -0.00217 0.00000 -0.00468 -0.00472 1.68340 A17 2.40964 0.00049 0.00000 0.02527 0.02523 2.43487 A18 2.06757 0.00064 0.00000 0.00732 0.00730 2.07488 A19 2.13735 -0.00014 0.00000 -0.00626 -0.00628 2.13107 A20 2.07731 -0.00049 0.00000 -0.00051 -0.00056 2.07675 A21 2.10492 0.00024 0.00000 0.00037 0.00035 2.10527 A22 2.08623 0.00002 0.00000 0.00167 0.00167 2.08790 A23 2.09202 -0.00026 0.00000 -0.00201 -0.00201 2.09001 A24 2.09630 0.00005 0.00000 -0.00008 -0.00010 2.09620 A25 2.09074 0.00000 0.00000 -0.00072 -0.00071 2.09002 A26 2.09613 -0.00006 0.00000 0.00079 0.00080 2.09693 A27 2.08605 -0.00002 0.00000 0.00032 0.00030 2.08635 A28 2.09603 0.00013 0.00000 0.00155 0.00155 2.09757 A29 2.10110 -0.00011 0.00000 -0.00184 -0.00185 2.09925 A30 2.09960 0.00015 0.00000 0.00005 0.00003 2.09963 A31 2.10016 -0.00044 0.00000 -0.00335 -0.00334 2.09681 A32 2.08342 0.00029 0.00000 0.00331 0.00332 2.08674 A33 2.10209 0.00006 0.00000 0.00009 0.00007 2.10215 A34 2.09376 -0.00057 0.00000 -0.00596 -0.00596 2.08781 A35 2.08734 0.00051 0.00000 0.00587 0.00587 2.09321 D1 2.57006 0.00026 0.00000 -0.11436 -0.11436 2.45570 D2 -1.24505 -0.00072 0.00000 -0.13157 -0.13156 -1.37661 D3 -1.50672 -0.00006 0.00000 -0.12970 -0.12966 -1.63638 D4 0.96136 -0.00103 0.00000 -0.14691 -0.14686 0.81450 D5 0.48361 0.00027 0.00000 -0.12314 -0.12319 0.36042 D6 2.95169 -0.00070 0.00000 -0.14035 -0.14039 2.81130 D7 2.87352 -0.00158 0.00000 -0.08918 -0.08916 2.78435 D8 -0.31539 -0.00125 0.00000 -0.07557 -0.07556 -0.39095 D9 0.66005 -0.00055 0.00000 -0.07011 -0.07011 0.58994 D10 -2.52885 -0.00022 0.00000 -0.05651 -0.05651 -2.58536 D11 -1.38687 0.00067 0.00000 -0.06609 -0.06610 -1.45297 D12 1.70741 0.00100 0.00000 -0.05248 -0.05250 1.65491 D13 2.61637 0.00111 0.00000 0.01607 0.01607 2.63244 D14 -0.52678 0.00094 0.00000 0.00409 0.00405 -0.52273 D15 0.05215 0.00026 0.00000 0.02026 0.02002 0.07217 D16 -3.09100 0.00009 0.00000 0.00829 0.00801 -3.08300 D17 -2.78519 0.00052 0.00000 -0.00576 -0.00579 -2.79099 D18 -0.10830 -0.00043 0.00000 -0.01606 -0.01618 -0.12448 D19 -0.01441 -0.00015 0.00000 -0.01629 -0.01623 -0.03065 D20 -3.13922 -0.00043 0.00000 -0.02995 -0.02980 3.11417 D21 3.13267 0.00038 0.00000 0.02577 0.02567 -3.12485 D22 0.00786 0.00010 0.00000 0.01210 0.01210 0.01997 D23 -0.02431 -0.00004 0.00000 0.01407 0.01430 -0.01001 D24 3.11198 0.00001 0.00000 0.01806 0.01853 3.13050 D25 0.09927 0.00042 0.00000 0.00807 0.00837 0.10764 D26 3.10750 0.00004 0.00000 -0.00270 -0.00266 3.10484 D27 -0.04094 0.00008 0.00000 0.00060 0.00064 -0.04030 D28 0.01156 -0.00029 0.00000 -0.01566 -0.01566 -0.00411 D29 -3.13689 -0.00024 0.00000 -0.01236 -0.01237 3.13393 D30 -3.10718 -0.00010 0.00000 -0.00029 -0.00023 -3.10741 D31 0.03391 -0.00009 0.00000 0.00598 0.00600 0.03991 D32 -0.01315 0.00026 0.00000 0.01359 0.01359 0.00043 D33 3.12794 0.00027 0.00000 0.01986 0.01982 -3.13542 D34 -0.00028 0.00005 0.00000 0.00467 0.00468 0.00440 D35 3.13510 0.00006 0.00000 0.00333 0.00333 3.13843 D36 -3.13501 0.00001 0.00000 0.00135 0.00137 -3.13363 D37 0.00038 0.00002 0.00000 0.00001 0.00002 0.00040 D38 -0.00946 0.00021 0.00000 0.00849 0.00849 -0.00097 D39 3.13635 -0.00001 0.00000 -0.00090 -0.00091 3.13544 D40 3.13836 0.00020 0.00000 0.00984 0.00985 -3.13498 D41 0.00099 -0.00002 0.00000 0.00045 0.00045 0.00143 D42 0.00787 -0.00024 0.00000 -0.01054 -0.01055 -0.00268 D43 -3.13759 -0.00014 0.00000 -0.00762 -0.00763 3.13797 D44 -3.13796 -0.00002 0.00000 -0.00112 -0.00113 -3.13909 D45 -0.00023 0.00008 0.00000 0.00180 0.00179 0.00156 D46 0.00353 0.00001 0.00000 -0.00058 -0.00057 0.00296 D47 -3.13757 -0.00001 0.00000 -0.00682 -0.00682 3.13879 D48 -3.13424 -0.00009 0.00000 -0.00346 -0.00346 -3.13770 D49 0.00785 -0.00011 0.00000 -0.00970 -0.00971 -0.00186 Item Value Threshold Converged? Maximum Force 0.011786 0.000450 NO RMS Force 0.001775 0.000300 NO Maximum Displacement 0.420756 0.001800 NO RMS Displacement 0.086680 0.001200 NO Predicted change in Energy=-7.290836D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.327659 0.780367 0.302700 2 7 0 -0.104773 0.007334 1.527788 3 6 0 1.671014 -0.827189 2.521278 4 6 0 1.354136 -0.820500 3.712147 5 7 0 -0.668064 0.081254 3.735147 6 7 0 -0.745752 0.259848 2.579610 7 1 0 1.409134 -0.963755 4.769865 8 1 0 2.200315 -0.965446 1.603216 9 6 0 -1.570778 0.391124 -0.484200 10 6 0 -2.110329 1.309463 -1.395533 11 6 0 -3.223111 0.974242 -2.167825 12 6 0 -3.815409 -0.284927 -2.034638 13 6 0 -3.285076 -1.202347 -1.125773 14 6 0 -2.167803 -0.866907 -0.355983 15 1 0 -1.761764 -1.584199 0.351074 16 1 0 -3.739896 -2.182819 -1.011900 17 1 0 -4.685426 -0.545231 -2.631237 18 1 0 -3.631578 1.698221 -2.867860 19 1 0 -1.658475 2.293698 -1.498495 20 1 0 -0.339055 1.854776 0.521762 21 1 0 0.565070 0.592993 -0.305918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465640 0.000000 3 C 3.391315 2.199289 0.000000 4 C 4.124990 2.754115 1.232325 0.000000 5 N 3.519422 2.279297 2.787477 2.214267 0.000000 6 N 2.372776 1.257358 2.650624 2.619031 1.171835 7 H 5.100390 3.707559 2.267901 1.068791 2.545080 8 H 3.336144 2.503082 1.068697 2.276975 3.724017 9 C 1.521863 2.518841 4.585456 5.256661 4.325946 10 C 2.518303 3.776718 5.848525 6.528985 5.469232 11 C 3.811131 4.931176 7.013223 7.664617 6.493903 12 C 4.331558 5.152194 7.152010 7.748327 6.582574 13 C 3.836405 4.314978 6.164783 6.713685 5.667886 14 C 2.556072 2.927282 4.797574 5.381067 4.459324 15 H 2.765895 2.581327 4.131200 4.646384 3.927068 16 H 4.706591 4.945796 6.602955 7.079667 6.090700 17 H 5.418056 6.211698 8.187322 8.763025 7.553975 18 H 4.670202 5.883806 7.971072 8.631210 7.415976 19 H 2.702877 4.098761 6.081448 6.776787 5.767741 20 H 1.096573 2.116606 3.902740 4.494725 3.685033 21 H 1.096581 2.038177 3.351577 4.331909 4.255902 6 7 8 9 10 6 N 0.000000 7 H 3.307258 0.000000 8 H 3.336765 3.263991 0.000000 9 C 3.175663 6.190378 4.518709 0.000000 10 C 4.331919 7.454279 5.722705 1.401780 0.000000 11 C 5.402389 8.564173 6.884525 2.429984 1.395382 12 C 5.568739 8.605691 7.063003 2.810564 2.420296 13 C 4.723986 7.539966 6.131314 2.426846 2.786034 14 C 3.451016 6.251254 4.788384 1.398400 2.412582 15 H 3.065806 5.474053 4.201046 2.153152 3.397854 16 H 5.275458 7.837565 6.603554 3.407158 3.872815 17 H 6.581954 9.596621 8.094480 3.897122 3.405580 18 H 6.330232 9.530464 7.816433 3.411339 2.152459 19 H 4.647640 7.701530 5.927301 2.157839 1.087884 20 H 2.635135 5.389496 3.946086 2.161336 2.666607 21 H 3.186772 5.375824 2.957626 2.152762 2.976298 11 12 13 14 15 11 C 0.000000 12 C 1.397878 0.000000 13 C 2.413970 1.396046 0.000000 14 C 2.790390 2.423053 1.397640 0.000000 15 H 3.876340 3.405464 2.155775 1.085958 0.000000 16 H 3.401509 2.157241 1.086809 2.152516 2.475691 17 H 2.159147 1.086563 2.158519 3.408619 4.303654 18 H 1.086757 2.158919 3.401209 3.877118 4.963066 19 H 2.153381 3.404280 3.873897 3.399143 4.297635 20 H 4.040667 4.816486 4.554054 3.394453 3.725558 21 H 4.238203 4.790387 4.326550 3.098775 3.253608 16 17 18 19 20 16 H 0.000000 17 H 2.489574 0.000000 18 H 4.303347 2.489912 0.000000 19 H 4.960675 4.301750 2.474447 0.000000 20 H 5.497272 5.881528 4.728081 2.452541 0.000000 21 H 5.170713 5.854090 5.039537 3.042826 1.759146 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.281915 1.168951 -0.234700 2 7 0 1.443328 0.279028 -0.149521 3 6 0 3.389919 0.184591 -1.168704 4 6 0 4.123235 -0.331685 -0.323523 5 7 0 2.812147 -0.616020 1.438062 6 7 0 1.846293 -0.157069 0.958805 7 1 0 4.995609 -0.743421 0.136642 8 1 0 3.012432 0.616812 -2.070259 9 6 0 -1.067956 0.473393 -0.134130 10 6 0 -2.192838 1.227408 0.227935 11 6 0 -3.455341 0.636225 0.288602 12 6 0 -3.608843 -0.721248 -0.007657 13 6 0 -2.491671 -1.478361 -0.364939 14 6 0 -1.228362 -0.883997 -0.429570 15 1 0 -0.362986 -1.479163 -0.705623 16 1 0 -2.599312 -2.535299 -0.593960 17 1 0 -4.590443 -1.184211 0.044737 18 1 0 -4.317315 1.233459 0.573824 19 1 0 -2.078837 2.282586 0.466879 20 1 0 0.352987 1.967856 0.513078 21 1 0 0.375153 1.648134 -1.216627 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6558578 0.4382165 0.4223104 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 605.0490372976 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.73D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.996998 0.077373 -0.002831 -0.001055 Ang= 8.88 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9806592. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1790. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1744 135. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1790. Iteration 1 A^-1*A deviation from orthogonality is 3.88D-14 for 811 768. Error on total polarization charges = 0.00838 SCF Done: E(RB3LYP) = -512.450638812 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0099 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000709914 0.000379427 0.000589623 2 7 -0.000645689 -0.000138681 -0.000426992 3 6 0.001231126 -0.000252210 0.001038933 4 6 -0.000140345 -0.000134424 -0.000216804 5 7 -0.000153421 0.000098315 -0.001786205 6 7 0.001365701 -0.000056283 0.000765682 7 1 -0.000420903 0.000145208 0.000005507 8 1 -0.000385398 0.000151491 -0.000195336 9 6 -0.000238453 0.000641661 -0.000355101 10 6 0.000090317 -0.000127854 0.000425653 11 6 -0.000254090 -0.000329362 -0.000111980 12 6 -0.000002878 0.000371688 -0.000115935 13 6 0.000324663 -0.000033124 0.000256849 14 6 -0.000355793 -0.000560889 -0.000252534 15 1 0.000147221 0.000188663 0.000012986 16 1 -0.000059123 0.000002653 -0.000065680 17 1 0.000008296 -0.000041389 0.000004726 18 1 -0.000001038 0.000015843 0.000021320 19 1 -0.000029259 0.000009800 -0.000020686 20 1 0.000179504 0.000095800 -0.000267538 21 1 0.000049476 -0.000426331 0.000693513 ------------------------------------------------------------------- Cartesian Forces: Max 0.001786205 RMS 0.000456105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001843037 RMS 0.000335925 Search for a saddle point. Step number 15 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03141 0.00042 0.00367 0.01054 0.01501 Eigenvalues --- 0.01631 0.01843 0.02101 0.02113 0.02126 Eigenvalues --- 0.02129 0.02133 0.02137 0.02139 0.02142 Eigenvalues --- 0.02713 0.02996 0.04987 0.06550 0.10219 Eigenvalues --- 0.13506 0.13733 0.15675 0.15956 0.15997 Eigenvalues --- 0.15998 0.15999 0.16001 0.16008 0.20248 Eigenvalues --- 0.22000 0.22001 0.22335 0.22624 0.23602 Eigenvalues --- 0.25077 0.25853 0.31258 0.34192 0.34204 Eigenvalues --- 0.35115 0.35135 0.35205 0.35205 0.35217 Eigenvalues --- 0.36173 0.36466 0.36468 0.41814 0.41870 Eigenvalues --- 0.45664 0.45830 0.46140 0.46321 0.64665 Eigenvalues --- 0.70173 0.86732 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 D7 1 -0.66625 -0.63383 -0.19226 -0.09519 -0.09230 D8 D9 D11 D10 D12 1 -0.08812 -0.08267 -0.08152 -0.07849 -0.07733 RFO step: Lambda0=1.867770680D-05 Lambda=-3.24182730D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13451783 RMS(Int)= 0.00788306 Iteration 2 RMS(Cart)= 0.01668453 RMS(Int)= 0.00090433 Iteration 3 RMS(Cart)= 0.00013723 RMS(Int)= 0.00090152 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00090152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76966 -0.00046 0.00000 -0.00288 -0.00288 2.76677 R2 2.87590 0.00037 0.00000 0.00196 0.00196 2.87786 R3 2.07222 0.00004 0.00000 -0.00034 -0.00034 2.07188 R4 2.07224 -0.00027 0.00000 -0.00122 -0.00122 2.07102 R5 4.15605 0.00084 0.00000 0.04129 0.04215 4.19820 R6 2.37606 -0.00131 0.00000 -0.00977 -0.00918 2.36688 R7 2.32876 -0.00012 0.00000 0.00048 0.00020 2.32896 R8 2.01954 -0.00004 0.00000 -0.00071 -0.00071 2.01884 R9 4.18436 -0.00031 0.00000 -0.00394 -0.00493 4.17943 R10 2.01972 -0.00004 0.00000 0.00076 0.00076 2.02049 R11 2.21445 -0.00184 0.00000 0.00094 0.00085 2.21529 R12 2.64898 -0.00026 0.00000 -0.00289 -0.00289 2.64609 R13 2.64259 0.00027 0.00000 0.00396 0.00396 2.64656 R14 2.63689 0.00024 0.00000 0.00365 0.00364 2.64053 R15 2.05580 -0.00000 0.00000 -0.00043 -0.00043 2.05537 R16 2.64161 -0.00025 0.00000 -0.00320 -0.00320 2.63841 R17 2.05367 -0.00000 0.00000 -0.00003 -0.00003 2.05364 R18 2.63815 0.00014 0.00000 0.00248 0.00248 2.64062 R19 2.05331 0.00000 0.00000 0.00007 0.00007 2.05338 R20 2.64116 -0.00024 0.00000 -0.00280 -0.00280 2.63835 R21 2.05377 0.00002 0.00000 0.00006 0.00006 2.05383 R22 2.05216 -0.00006 0.00000 0.00013 0.00013 2.05229 A1 2.00592 0.00003 0.00000 -0.00289 -0.00289 2.00303 A2 1.92984 0.00021 0.00000 0.00168 0.00169 1.93153 A3 1.82347 -0.00063 0.00000 -0.01267 -0.01266 1.81081 A4 1.92346 -0.00007 0.00000 0.00242 0.00240 1.92587 A5 1.91167 0.00042 0.00000 0.00927 0.00923 1.92090 A6 1.86163 0.00003 0.00000 0.00206 0.00203 1.86366 A7 2.34692 0.00098 0.00000 0.06417 0.06016 2.40708 A8 2.11272 -0.00072 0.00000 0.01495 0.00880 2.12152 A9 1.68095 -0.00022 0.00000 -0.00012 -0.00238 1.67857 A10 1.79964 -0.00048 0.00000 -0.01918 -0.01814 1.78150 A11 1.63177 -0.00022 0.00000 -0.00995 -0.01043 1.62134 A12 2.85146 0.00070 0.00000 0.02905 0.02849 2.87995 A13 1.82046 -0.00012 0.00000 0.01641 0.01599 1.83645 A14 2.80050 0.00051 0.00000 -0.03598 -0.03577 2.76473 A15 1.66222 -0.00038 0.00000 0.01957 0.01978 1.68200 A16 1.68340 0.00017 0.00000 -0.00115 -0.00169 1.68171 A17 2.43487 0.00065 0.00000 0.00642 0.00827 2.44314 A18 2.07488 0.00041 0.00000 0.01204 0.01202 2.08690 A19 2.13107 -0.00036 0.00000 -0.01111 -0.01113 2.11995 A20 2.07675 -0.00005 0.00000 -0.00124 -0.00125 2.07551 A21 2.10527 -0.00001 0.00000 0.00035 0.00036 2.10563 A22 2.08790 0.00004 0.00000 0.00039 0.00038 2.08829 A23 2.09001 -0.00003 0.00000 -0.00074 -0.00074 2.08926 A24 2.09620 0.00004 0.00000 0.00013 0.00013 2.09633 A25 2.09002 -0.00003 0.00000 -0.00036 -0.00037 2.08966 A26 2.09693 -0.00000 0.00000 0.00021 0.00021 2.09714 A27 2.08635 -0.00000 0.00000 0.00021 0.00021 2.08655 A28 2.09757 0.00004 0.00000 0.00098 0.00098 2.09855 A29 2.09925 -0.00004 0.00000 -0.00119 -0.00119 2.09807 A30 2.09963 -0.00002 0.00000 -0.00049 -0.00049 2.09915 A31 2.09681 -0.00008 0.00000 -0.00173 -0.00173 2.09508 A32 2.08674 0.00010 0.00000 0.00222 0.00221 2.08895 A33 2.10215 0.00006 0.00000 0.00103 0.00103 2.10318 A34 2.08781 -0.00027 0.00000 -0.00378 -0.00379 2.08401 A35 2.09321 0.00021 0.00000 0.00272 0.00271 2.09593 D1 2.45570 0.00011 0.00000 -0.12207 -0.12272 2.33298 D2 -1.37661 0.00000 0.00000 0.04838 0.04905 -1.32756 D3 -1.63638 0.00021 0.00000 -0.11967 -0.12033 -1.75671 D4 0.81450 0.00010 0.00000 0.05078 0.05144 0.86594 D5 0.36042 0.00001 0.00000 -0.12322 -0.12389 0.23652 D6 2.81130 -0.00010 0.00000 0.04723 0.04788 2.85917 D7 2.78435 0.00008 0.00000 -0.19653 -0.19652 2.58783 D8 -0.39095 0.00008 0.00000 -0.20714 -0.20713 -0.59808 D9 0.58994 -0.00017 0.00000 -0.19856 -0.19854 0.39140 D10 -2.58536 -0.00016 0.00000 -0.20916 -0.20915 -2.79451 D11 -1.45297 -0.00041 0.00000 -0.20799 -0.20801 -1.66098 D12 1.65491 -0.00040 0.00000 -0.21859 -0.21862 1.43629 D13 2.63244 -0.00020 0.00000 0.12467 0.12565 2.75810 D14 -0.52273 -0.00020 0.00000 0.12355 0.12470 -0.39803 D15 0.07217 0.00016 0.00000 -0.01675 -0.01660 0.05557 D16 -3.08300 0.00016 0.00000 -0.01786 -0.01755 -3.10055 D17 -2.79099 -0.00054 0.00000 -0.11209 -0.10876 -2.89975 D18 -0.12448 -0.00009 0.00000 0.02639 0.02541 -0.09907 D19 -0.03065 -0.00016 0.00000 0.00761 0.00778 -0.02286 D20 3.11417 -0.00004 0.00000 0.00747 0.00727 3.12144 D21 -3.12485 -0.00006 0.00000 0.01615 0.01653 -3.10832 D22 0.01997 0.00007 0.00000 0.01602 0.01602 0.03598 D23 -0.01001 0.00021 0.00000 0.00169 0.00097 -0.00904 D24 3.13050 0.00017 0.00000 0.00162 0.00105 3.13155 D25 0.10764 0.00001 0.00000 -0.02222 -0.02110 0.08654 D26 3.10484 0.00000 0.00000 -0.01327 -0.01334 3.09151 D27 -0.04030 -0.00001 0.00000 -0.01445 -0.01450 -0.05481 D28 -0.00411 0.00000 0.00000 -0.00280 -0.00280 -0.00690 D29 3.13393 -0.00001 0.00000 -0.00398 -0.00396 3.12997 D30 -3.10741 -0.00001 0.00000 0.01248 0.01242 -3.09499 D31 0.03991 -0.00002 0.00000 0.01880 0.01874 0.05865 D32 0.00043 0.00001 0.00000 0.00212 0.00213 0.00256 D33 -3.13542 -0.00000 0.00000 0.00843 0.00844 -3.12698 D34 0.00440 -0.00000 0.00000 0.00222 0.00221 0.00661 D35 3.13843 -0.00001 0.00000 -0.00131 -0.00130 3.13713 D36 -3.13363 0.00001 0.00000 0.00340 0.00338 -3.13026 D37 0.00040 -0.00001 0.00000 -0.00013 -0.00014 0.00026 D38 -0.00097 -0.00001 0.00000 -0.00092 -0.00091 -0.00188 D39 3.13544 0.00001 0.00000 -0.00175 -0.00174 3.13370 D40 -3.13498 0.00000 0.00000 0.00263 0.00262 -3.13235 D41 0.00143 0.00002 0.00000 0.00180 0.00179 0.00323 D42 -0.00268 0.00001 0.00000 0.00025 0.00025 -0.00243 D43 3.13797 0.00001 0.00000 -0.00170 -0.00171 3.13626 D44 -3.13909 0.00000 0.00000 0.00107 0.00108 -3.13801 D45 0.00156 -0.00000 0.00000 -0.00088 -0.00089 0.00067 D46 0.00296 -0.00002 0.00000 -0.00086 -0.00088 0.00208 D47 3.13879 -0.00001 0.00000 -0.00722 -0.00726 3.13154 D48 -3.13770 -0.00001 0.00000 0.00108 0.00108 -3.13662 D49 -0.00186 0.00000 0.00000 -0.00528 -0.00530 -0.00716 Item Value Threshold Converged? Maximum Force 0.001843 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.408288 0.001800 NO RMS Displacement 0.144293 0.001200 NO Predicted change in Energy=-2.010469D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.249373 0.784241 0.216369 2 7 0 -0.052528 0.111899 1.501995 3 6 0 1.581465 -0.938260 2.580282 4 6 0 1.214308 -0.850233 3.753454 5 7 0 -0.675143 0.297310 3.686011 6 7 0 -0.691701 0.451849 2.524077 7 1 0 1.235154 -0.982249 4.814263 8 1 0 2.106317 -1.162949 1.677309 9 6 0 -1.527673 0.398628 -0.516074 10 6 0 -2.172564 1.342776 -1.324403 11 6 0 -3.313017 0.995883 -2.053449 12 6 0 -3.826749 -0.300021 -1.975674 13 6 0 -3.191504 -1.245791 -1.166605 14 6 0 -2.049084 -0.899120 -0.442764 15 1 0 -1.563175 -1.633907 0.192398 16 1 0 -3.587494 -2.255483 -1.096310 17 1 0 -4.717735 -0.569986 -2.535998 18 1 0 -3.804153 1.741605 -2.672873 19 1 0 -1.784144 2.357099 -1.381607 20 1 0 -0.192166 1.872576 0.336071 21 1 0 0.625683 0.484135 -0.371246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464113 0.000000 3 C 3.450662 2.221592 0.000000 4 C 4.162312 2.756744 1.232430 0.000000 5 N 3.529419 2.278586 2.800278 2.211658 0.000000 6 N 2.373111 1.252501 2.665117 2.615273 1.172283 7 H 5.144409 3.718387 2.261092 1.069196 2.561145 8 H 3.387502 2.513281 1.068323 2.281194 3.728775 9 C 1.522898 2.516122 4.587094 5.225608 4.288891 10 C 2.526777 3.741409 5.877281 6.485740 5.332871 11 C 3.818740 4.904427 7.012014 7.591109 6.355138 12 C 4.333392 5.148651 7.100202 7.651006 6.507235 13 C 3.832725 4.337963 6.075770 6.616240 5.679887 14 C 2.550905 2.964875 4.724535 5.316048 4.512864 15 H 2.752106 2.654230 4.009324 4.583631 4.089442 16 H 4.701712 4.985145 6.478468 6.967944 6.153791 17 H 5.419936 6.207617 8.123539 8.650137 7.470485 18 H 4.679821 5.844669 7.986377 8.555715 7.232710 19 H 2.717155 4.044080 6.154940 6.756222 5.581520 20 H 1.096392 2.116332 4.010369 4.590247 3.733206 21 H 1.095937 2.026712 3.412953 4.374947 4.264784 6 7 8 9 10 6 N 0.000000 7 H 3.318789 0.000000 8 H 3.339684 3.260684 0.000000 9 C 3.153442 6.160562 4.522757 0.000000 10 C 4.218709 7.396047 5.796357 1.400249 0.000000 11 C 5.302925 8.471384 6.924471 2.430574 1.397311 12 C 5.535485 8.496561 7.020698 2.811458 2.420592 13 C 4.769919 7.445505 6.013453 2.428094 2.786364 14 C 3.531253 6.199151 4.672437 1.400497 2.412184 15 H 3.247548 5.442145 3.986468 2.152764 3.395981 16 H 5.368656 7.733947 6.426980 3.409375 3.873180 17 H 6.546560 9.467481 8.041843 3.898051 3.406540 18 H 6.193474 9.427153 7.892666 3.411412 2.153954 19 H 4.480823 7.658735 6.073170 2.156510 1.087655 20 H 2.656195 5.499225 4.036875 2.163851 2.638150 21 H 3.181106 5.423213 3.016909 2.159914 3.078305 11 12 13 14 15 11 C 0.000000 12 C 1.396186 0.000000 13 C 2.413785 1.397358 0.000000 14 C 2.789779 2.422566 1.396156 0.000000 15 H 3.875767 3.406400 2.156149 1.086025 0.000000 16 H 3.400416 2.157396 1.086842 2.152568 2.478910 17 H 2.158247 1.086600 2.159011 3.407588 4.304338 18 H 1.086740 2.157506 3.401282 3.876478 4.962444 19 H 2.154469 3.403739 3.873978 3.399203 4.295864 20 H 4.027171 4.824369 4.580205 3.425934 3.767723 21 H 4.313358 4.797212 4.265696 3.012123 3.097563 16 17 18 19 20 16 H 0.000000 17 H 2.488181 0.000000 18 H 4.302232 2.489341 0.000000 19 H 4.960784 4.301907 2.475205 0.000000 20 H 5.533610 5.890302 4.702908 2.391563 0.000000 21 H 5.077606 5.860840 5.148026 3.214979 1.759813 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270009 1.087086 -0.633725 2 7 0 1.450477 0.315968 -0.239391 3 6 0 3.388287 -0.304206 -1.131438 4 6 0 4.070988 -0.533064 -0.131225 5 7 0 2.757366 -0.070157 1.586781 6 7 0 1.826614 0.257514 0.953866 7 1 0 4.923553 -0.821900 0.445739 8 1 0 3.025275 -0.195129 -2.130257 9 6 0 -1.062360 0.430136 -0.298423 10 6 0 -2.168767 1.230420 0.011587 11 6 0 -3.416306 0.653953 0.264194 12 6 0 -3.569467 -0.733009 0.217138 13 6 0 -2.468320 -1.538072 -0.086109 14 6 0 -1.223615 -0.960322 -0.343335 15 1 0 -0.367686 -1.589350 -0.569522 16 1 0 -2.577427 -2.618893 -0.119991 17 1 0 -4.536970 -1.183907 0.420431 18 1 0 -4.264044 1.288895 0.507484 19 1 0 -2.054482 2.310951 0.060410 20 1 0 0.311716 2.099646 -0.215325 21 1 0 0.376172 1.188878 -1.719748 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5442268 0.4434245 0.4300408 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 605.2324930473 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.990627 0.136595 0.000925 0.000181 Ang= 15.70 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10057683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1813. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1803 130. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1813. Iteration 1 A^-1*A deviation from orthogonality is 4.23D-15 for 1811 962. Error on total polarization charges = 0.00838 SCF Done: E(RB3LYP) = -512.450842207 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000740503 0.000569018 -0.000649987 2 7 -0.000327401 -0.000480124 -0.001234542 3 6 0.000170017 -0.000375386 0.002675782 4 6 0.002541119 -0.001525145 -0.001292625 5 7 0.000017565 0.000667664 -0.002440445 6 7 -0.000765107 -0.000335908 0.003795229 7 1 -0.001345355 0.000803299 0.000069045 8 1 -0.000439544 0.000439170 -0.000258229 9 6 0.000700983 0.000080695 -0.000430377 10 6 -0.000081578 0.000132144 0.000216967 11 6 0.000011980 0.000323885 0.000316027 12 6 0.000076226 -0.000006200 -0.000029852 13 6 0.000041056 -0.000139561 0.000471896 14 6 -0.000043229 0.000127889 0.000068110 15 1 0.000184459 -0.000339677 -0.000084023 16 1 0.000087030 -0.000012069 0.000005053 17 1 0.000073312 -0.000009264 -0.000050279 18 1 0.000065757 0.000029078 -0.000004921 19 1 0.000136327 -0.000017160 -0.000149126 20 1 0.000038167 0.000013661 -0.000206638 21 1 -0.000401280 0.000053990 -0.000787062 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795229 RMS 0.000869554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002608165 RMS 0.000520829 Search for a saddle point. Step number 16 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03139 0.00019 0.00368 0.01055 0.01499 Eigenvalues --- 0.01631 0.01838 0.02103 0.02113 0.02126 Eigenvalues --- 0.02129 0.02133 0.02137 0.02140 0.02142 Eigenvalues --- 0.02707 0.03006 0.04989 0.06550 0.10224 Eigenvalues --- 0.13509 0.13758 0.15669 0.15955 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16008 0.21942 Eigenvalues --- 0.22000 0.22003 0.22378 0.22680 0.23602 Eigenvalues --- 0.25074 0.26014 0.31261 0.34192 0.34204 Eigenvalues --- 0.35115 0.35135 0.35205 0.35205 0.35217 Eigenvalues --- 0.36174 0.36466 0.36468 0.41814 0.41869 Eigenvalues --- 0.45664 0.45830 0.46140 0.46322 0.64705 Eigenvalues --- 0.70159 0.86736 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 D1 1 0.67324 0.63256 0.19533 0.09795 -0.09347 D5 D3 A16 A9 D7 1 -0.09252 -0.09006 -0.07658 -0.06635 0.06614 RFO step: Lambda0=7.446112432D-05 Lambda=-3.09350079D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14383117 RMS(Int)= 0.00737421 Iteration 2 RMS(Cart)= 0.02059712 RMS(Int)= 0.00078361 Iteration 3 RMS(Cart)= 0.00018515 RMS(Int)= 0.00077796 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00077796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76677 0.00151 0.00000 0.00715 0.00715 2.77392 R2 2.87786 -0.00126 0.00000 -0.00700 -0.00700 2.87086 R3 2.07188 -0.00001 0.00000 -0.00032 -0.00032 2.07156 R4 2.07102 0.00008 0.00000 0.00027 0.00027 2.07129 R5 4.19820 0.00137 0.00000 0.00053 0.00120 4.19940 R6 2.36688 0.00130 0.00000 0.00146 0.00192 2.36880 R7 2.32896 -0.00136 0.00000 -0.00048 -0.00071 2.32825 R8 2.01884 -0.00009 0.00000 -0.00076 -0.00076 2.01808 R9 4.17943 0.00030 0.00000 -0.03879 -0.03956 4.13987 R10 2.02049 -0.00006 0.00000 0.00068 0.00068 2.02116 R11 2.21529 -0.00261 0.00000 0.00141 0.00134 2.21664 R12 2.64609 -0.00024 0.00000 -0.00301 -0.00301 2.64308 R13 2.64656 -0.00004 0.00000 0.00292 0.00292 2.64948 R14 2.64053 -0.00034 0.00000 0.00136 0.00136 2.64190 R15 2.05537 0.00004 0.00000 -0.00025 -0.00025 2.05512 R16 2.63841 0.00025 0.00000 -0.00117 -0.00117 2.63724 R17 2.05364 -0.00001 0.00000 -0.00006 -0.00006 2.05358 R18 2.64062 0.00025 0.00000 0.00289 0.00289 2.64351 R19 2.05338 -0.00003 0.00000 -0.00011 -0.00011 2.05327 R20 2.63835 -0.00037 0.00000 -0.00342 -0.00342 2.63494 R21 2.05383 -0.00002 0.00000 -0.00011 -0.00011 2.05372 R22 2.05229 0.00026 0.00000 0.00166 0.00166 2.05395 A1 2.00303 -0.00072 0.00000 -0.00784 -0.00785 1.99517 A2 1.93153 0.00017 0.00000 -0.00090 -0.00094 1.93059 A3 1.81081 0.00103 0.00000 0.01156 0.01157 1.82237 A4 1.92587 0.00014 0.00000 -0.00144 -0.00146 1.92440 A5 1.92090 -0.00046 0.00000 -0.00161 -0.00159 1.91932 A6 1.86366 -0.00010 0.00000 0.00153 0.00152 1.86519 A7 2.40708 0.00106 0.00000 0.05434 0.05092 2.45800 A8 2.12152 -0.00021 0.00000 0.00092 -0.00405 2.11747 A9 1.67857 -0.00079 0.00000 -0.00183 -0.00364 1.67493 A10 1.78150 0.00025 0.00000 -0.00793 -0.00716 1.77434 A11 1.62134 -0.00079 0.00000 -0.01523 -0.01559 1.60575 A12 2.87995 0.00054 0.00000 0.02322 0.02280 2.90275 A13 1.83645 -0.00027 0.00000 0.01052 0.01015 1.84661 A14 2.76473 0.00172 0.00000 -0.02280 -0.02262 2.74211 A15 1.68200 -0.00145 0.00000 0.01227 0.01245 1.69445 A16 1.68171 0.00060 0.00000 0.00586 0.00539 1.68711 A17 2.44314 0.00022 0.00000 -0.00409 -0.00272 2.44043 A18 2.08690 -0.00014 0.00000 0.00949 0.00948 2.09638 A19 2.11995 -0.00034 0.00000 -0.01189 -0.01190 2.10805 A20 2.07551 0.00049 0.00000 0.00267 0.00266 2.07817 A21 2.10563 -0.00022 0.00000 -0.00154 -0.00154 2.10409 A22 2.08829 0.00010 0.00000 0.00064 0.00064 2.08892 A23 2.08926 0.00012 0.00000 0.00090 0.00090 2.09016 A24 2.09633 -0.00010 0.00000 -0.00073 -0.00073 2.09560 A25 2.08966 -0.00002 0.00000 -0.00034 -0.00034 2.08932 A26 2.09714 0.00011 0.00000 0.00110 0.00110 2.09824 A27 2.08655 0.00016 0.00000 0.00200 0.00200 2.08855 A28 2.09855 -0.00009 0.00000 -0.00059 -0.00059 2.09796 A29 2.09807 -0.00008 0.00000 -0.00140 -0.00140 2.09667 A30 2.09915 -0.00016 0.00000 -0.00151 -0.00151 2.09763 A31 2.09508 0.00015 0.00000 0.00063 0.00062 2.09571 A32 2.08895 0.00001 0.00000 0.00090 0.00089 2.08984 A33 2.10318 -0.00019 0.00000 -0.00088 -0.00088 2.10230 A34 2.08401 0.00022 0.00000 0.00094 0.00094 2.08495 A35 2.09593 -0.00004 0.00000 -0.00005 -0.00006 2.09587 D1 2.33298 0.00016 0.00000 -0.07294 -0.07322 2.25976 D2 -1.32756 0.00004 0.00000 0.09633 0.09659 -1.23097 D3 -1.75671 -0.00007 0.00000 -0.08188 -0.08215 -1.83886 D4 0.86594 -0.00019 0.00000 0.08739 0.08766 0.95360 D5 0.23652 0.00043 0.00000 -0.07445 -0.07470 0.16182 D6 2.85917 0.00031 0.00000 0.09482 0.09511 2.95428 D7 2.58783 -0.00048 0.00000 -0.22206 -0.22205 2.36578 D8 -0.59808 -0.00029 0.00000 -0.21497 -0.21497 -0.81305 D9 0.39140 -0.00026 0.00000 -0.21344 -0.21344 0.17796 D10 -2.79451 -0.00008 0.00000 -0.20635 -0.20636 -3.00088 D11 -1.66098 0.00006 0.00000 -0.21347 -0.21346 -1.87444 D12 1.43629 0.00024 0.00000 -0.20638 -0.20638 1.22991 D13 2.75810 -0.00009 0.00000 0.11876 0.12010 2.87820 D14 -0.39803 -0.00006 0.00000 0.12042 0.12169 -0.27634 D15 0.05557 0.00003 0.00000 -0.02079 -0.02075 0.03483 D16 -3.10055 0.00006 0.00000 -0.01912 -0.01916 -3.11971 D17 -2.89975 -0.00022 0.00000 -0.08920 -0.08566 -2.98541 D18 -0.09907 0.00015 0.00000 0.03735 0.03627 -0.06280 D19 -0.02286 -0.00011 0.00000 0.00848 0.00876 -0.01410 D20 3.12144 0.00002 0.00000 0.01591 0.01575 3.13719 D21 -3.10832 -0.00010 0.00000 0.00696 0.00732 -3.10099 D22 0.03598 0.00003 0.00000 0.01439 0.01431 0.05029 D23 -0.00904 0.00017 0.00000 0.00333 0.00271 -0.00633 D24 3.13155 0.00013 0.00000 0.00052 -0.00008 3.13147 D25 0.08654 -0.00018 0.00000 -0.03245 -0.03128 0.05526 D26 3.09151 0.00021 0.00000 0.00824 0.00828 3.09979 D27 -0.05481 0.00022 0.00000 0.00830 0.00833 -0.04647 D28 -0.00690 0.00006 0.00000 0.00171 0.00170 -0.00520 D29 3.12997 0.00006 0.00000 0.00177 0.00176 3.13173 D30 -3.09499 -0.00020 0.00000 -0.00862 -0.00858 -3.10358 D31 0.05865 -0.00027 0.00000 -0.00922 -0.00920 0.04945 D32 0.00256 -0.00004 0.00000 -0.00140 -0.00141 0.00116 D33 -3.12698 -0.00010 0.00000 -0.00201 -0.00202 -3.12900 D34 0.00661 -0.00007 0.00000 -0.00278 -0.00277 0.00385 D35 3.13713 0.00002 0.00000 0.00146 0.00146 3.13859 D36 -3.13026 -0.00007 0.00000 -0.00284 -0.00282 -3.13308 D37 0.00026 0.00001 0.00000 0.00140 0.00141 0.00167 D38 -0.00188 0.00005 0.00000 0.00347 0.00347 0.00159 D39 3.13370 0.00009 0.00000 0.00549 0.00549 3.13919 D40 -3.13235 -0.00003 0.00000 -0.00077 -0.00076 -3.13312 D41 0.00323 0.00001 0.00000 0.00125 0.00125 0.00448 D42 -0.00243 -0.00003 0.00000 -0.00318 -0.00318 -0.00562 D43 3.13626 0.00005 0.00000 0.00237 0.00237 3.13862 D44 -3.13801 -0.00007 0.00000 -0.00520 -0.00520 3.13997 D45 0.00067 0.00001 0.00000 0.00035 0.00035 0.00102 D46 0.00208 0.00003 0.00000 0.00216 0.00217 0.00425 D47 3.13154 0.00009 0.00000 0.00278 0.00279 3.13433 D48 -3.13662 -0.00005 0.00000 -0.00336 -0.00337 -3.13998 D49 -0.00716 0.00001 0.00000 -0.00275 -0.00274 -0.00990 Item Value Threshold Converged? Maximum Force 0.002608 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.520808 0.001800 NO RMS Displacement 0.156024 0.001200 NO Predicted change in Energy=-1.749829D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153361 0.744352 0.111103 2 7 0 0.019112 0.173080 1.452231 3 6 0 1.485715 -0.982636 2.657092 4 6 0 1.054372 -0.818030 3.799373 5 7 0 -0.710322 0.463396 3.591819 6 7 0 -0.657432 0.580100 2.425845 7 1 0 1.018753 -0.920262 4.863434 8 1 0 2.029388 -1.273490 1.785153 9 6 0 -1.466551 0.379603 -0.560050 10 6 0 -2.210960 1.359662 -1.224562 11 6 0 -3.395242 1.024754 -1.887741 12 6 0 -3.847506 -0.295499 -1.887428 13 6 0 -3.111134 -1.279440 -1.219222 14 6 0 -1.927691 -0.944433 -0.562383 15 1 0 -1.360371 -1.708980 -0.038002 16 1 0 -3.458624 -2.309149 -1.212369 17 1 0 -4.768794 -0.557827 -2.400251 18 1 0 -3.964284 1.797733 -2.397273 19 1 0 -1.867376 2.391480 -1.221315 20 1 0 -0.029694 1.833276 0.136600 21 1 0 0.686725 0.342309 -0.466831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.467897 0.000000 3 C 3.485845 2.222227 0.000000 4 C 4.183658 2.750117 1.232054 0.000000 5 N 3.536174 2.279078 2.790574 2.190725 0.000000 6 N 2.374678 1.253516 2.662460 2.602233 1.172993 7 H 5.170052 3.719004 2.256078 1.069554 2.553667 8 H 3.411527 2.498921 1.067921 2.283678 3.713062 9 C 1.519195 2.509804 4.574010 5.176287 4.221009 10 C 2.529095 3.680546 5.849701 6.375317 5.123743 11 C 3.818874 4.851657 6.964830 7.452395 6.127764 12 C 4.326907 5.130655 7.040459 7.526032 6.359245 13 C 3.822816 4.364048 6.020376 6.538397 5.652211 14 C 2.540438 3.016214 4.692315 5.285224 4.552073 15 H 2.738237 2.768739 3.986391 4.620630 4.279881 16 H 4.690437 5.035494 6.417075 6.907107 6.190347 17 H 5.413390 6.188690 8.054568 8.509543 7.308830 18 H 4.682381 5.772835 7.935965 8.392113 6.945355 19 H 2.725109 3.953225 6.137583 6.636632 5.312489 20 H 1.096221 2.118848 4.071695 4.649788 3.778672 21 H 1.096080 2.038907 3.486080 4.436446 4.294071 6 7 8 9 10 6 N 0.000000 7 H 3.317005 0.000000 8 H 3.326452 3.259137 0.000000 9 C 3.100071 6.105781 4.522640 0.000000 10 C 4.043098 7.258981 5.828587 1.398656 0.000000 11 C 5.128386 8.297277 6.942527 2.428752 1.398032 12 C 5.435768 8.345355 6.998728 2.808317 2.420172 13 C 4.771274 7.360957 5.954097 2.427259 2.788405 14 C 3.587097 6.174270 4.612773 1.402044 2.414038 15 H 3.435775 5.505124 3.873501 2.155455 3.398233 16 H 5.425038 7.674067 6.338454 3.409291 3.875175 17 H 6.441225 9.294525 8.015301 3.894859 3.406101 18 H 5.973305 9.216074 7.927748 3.409568 2.154368 19 H 4.248158 7.504769 6.136418 2.155361 1.087525 20 H 2.684241 5.569935 4.075480 2.159408 2.614383 21 H 3.198574 5.487810 3.079769 2.155616 3.163186 11 12 13 14 15 11 C 0.000000 12 C 1.395568 0.000000 13 C 2.415977 1.398887 0.000000 14 C 2.790695 2.421271 1.394348 0.000000 15 H 3.877568 3.406486 2.155216 1.086903 0.000000 16 H 3.402213 2.159102 1.086782 2.151438 2.478307 17 H 2.157284 1.086543 2.159489 3.405744 4.303803 18 H 1.086706 2.157591 3.403626 3.877372 4.964228 19 H 2.155560 3.403598 3.875900 3.400904 4.297797 20 H 4.009811 4.817060 4.585034 3.436079 3.787977 21 H 4.375749 4.794179 4.197607 2.915477 2.929554 16 17 18 19 20 16 H 0.000000 17 H 2.488923 0.000000 18 H 4.304204 2.489159 0.000000 19 H 4.962667 4.301921 2.476375 0.000000 20 H 5.544093 5.883202 4.680040 2.352149 0.000000 21 H 4.976944 5.857564 5.241827 3.360325 1.760787 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265790 0.894822 -0.982387 2 7 0 1.460382 0.301749 -0.369252 3 6 0 3.393790 -0.642517 -0.924759 4 6 0 4.005886 -0.603972 0.143796 5 7 0 2.656921 0.369459 1.569280 6 7 0 1.771318 0.545145 0.820446 7 1 0 4.821634 -0.757963 0.818176 8 1 0 3.071451 -0.798456 -1.930858 9 6 0 -1.047645 0.344061 -0.453704 10 6 0 -2.098302 1.213119 -0.142102 11 6 0 -3.327583 0.713125 0.297632 12 6 0 -3.514325 -0.663176 0.433769 13 6 0 -2.465499 -1.537576 0.130004 14 6 0 -1.241694 -1.037344 -0.313024 15 1 0 -0.425714 -1.717825 -0.542115 16 1 0 -2.602729 -2.610408 0.236287 17 1 0 -4.468085 -1.054039 0.777487 18 1 0 -4.133641 1.400958 0.538641 19 1 0 -1.955764 2.286921 -0.238762 20 1 0 0.285071 1.986780 -0.887743 21 1 0 0.364922 0.666310 -2.049789 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4317356 0.4553439 0.4409411 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 606.6446851171 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.993973 0.109593 0.002074 0.001872 Ang= 12.59 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10002828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 702. Iteration 1 A*A^-1 deviation from orthogonality is 4.02D-15 for 1404 221. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 702. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-14 for 1678 1643. Error on total polarization charges = 0.00835 SCF Done: E(RB3LYP) = -512.450959050 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000390275 0.000767822 -0.000967911 2 7 -0.000801230 0.000417467 -0.000031475 3 6 0.000250434 -0.000279000 0.000389441 4 6 0.002590377 -0.001879470 0.000820497 5 7 0.000871451 -0.000206018 -0.002120072 6 7 -0.001168582 0.000660613 0.001208199 7 1 -0.001483400 0.000938417 -0.000092989 8 1 0.000077498 0.000153065 0.000050096 9 6 0.000532838 -0.000731692 -0.000512127 10 6 -0.000438587 0.000086187 0.000284994 11 6 -0.000006147 0.000036706 0.000081790 12 6 -0.000018805 -0.000105598 0.000123014 13 6 -0.000236698 -0.000033310 -0.000188667 14 6 -0.000010417 0.000463621 0.000264389 15 1 0.000047572 -0.000057914 -0.000216790 16 1 -0.000053162 0.000019813 -0.000034875 17 1 -0.000045919 0.000006814 0.000013959 18 1 -0.000015272 -0.000056835 -0.000047524 19 1 0.000195694 -0.000043045 -0.000118968 20 1 0.000227196 0.000065873 0.000227217 21 1 -0.000124566 -0.000223514 0.000867804 ------------------------------------------------------------------- Cartesian Forces: Max 0.002590377 RMS 0.000669096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002168892 RMS 0.000433768 Search for a saddle point. Step number 17 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03111 0.00023 0.00366 0.01055 0.01494 Eigenvalues --- 0.01629 0.01833 0.02101 0.02113 0.02126 Eigenvalues --- 0.02129 0.02133 0.02137 0.02139 0.02142 Eigenvalues --- 0.02698 0.03011 0.04992 0.06551 0.10233 Eigenvalues --- 0.13513 0.13774 0.15664 0.15958 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16009 0.22000 Eigenvalues --- 0.22001 0.22405 0.22675 0.23399 0.23624 Eigenvalues --- 0.25086 0.26145 0.31261 0.34192 0.34205 Eigenvalues --- 0.35115 0.35135 0.35205 0.35205 0.35217 Eigenvalues --- 0.36173 0.36466 0.36468 0.41814 0.41870 Eigenvalues --- 0.45664 0.45830 0.46140 0.46322 0.64735 Eigenvalues --- 0.70151 0.86754 Eigenvectors required to have negative eigenvalues: R5 R9 A17 D1 D5 1 -0.67659 -0.62955 -0.19799 0.10360 0.10277 D3 A12 D14 A16 D13 1 0.10089 -0.10004 -0.07783 0.07718 -0.07573 RFO step: Lambda0=5.577755069D-05 Lambda=-1.68343398D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09826354 RMS(Int)= 0.00248752 Iteration 2 RMS(Cart)= 0.00455453 RMS(Int)= 0.00018226 Iteration 3 RMS(Cart)= 0.00000922 RMS(Int)= 0.00018221 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77392 0.00032 0.00000 0.00471 0.00471 2.77863 R2 2.87086 0.00029 0.00000 0.00028 0.00028 2.87115 R3 2.07156 0.00010 0.00000 0.00005 0.00005 2.07161 R4 2.07129 -0.00047 0.00000 -0.00207 -0.00207 2.06923 R5 4.19940 0.00175 0.00000 -0.01328 -0.01314 4.18626 R6 2.36880 -0.00037 0.00000 0.00120 0.00132 2.37012 R7 2.32825 0.00001 0.00000 0.00339 0.00332 2.33157 R8 2.01808 -0.00004 0.00000 -0.00028 -0.00028 2.01780 R9 4.13987 0.00030 0.00000 -0.05065 -0.05083 4.08904 R10 2.02116 -0.00013 0.00000 0.00001 0.00001 2.02118 R11 2.21664 -0.00185 0.00000 0.00154 0.00153 2.21817 R12 2.64308 0.00014 0.00000 -0.00117 -0.00116 2.64192 R13 2.64948 -0.00014 0.00000 0.00178 0.00179 2.65127 R14 2.64190 0.00005 0.00000 0.00166 0.00166 2.64355 R15 2.05512 0.00002 0.00000 -0.00018 -0.00018 2.05495 R16 2.63724 -0.00004 0.00000 -0.00135 -0.00136 2.63588 R17 2.05358 -0.00001 0.00000 -0.00007 -0.00007 2.05350 R18 2.64351 -0.00018 0.00000 0.00086 0.00085 2.64436 R19 2.05327 0.00003 0.00000 0.00014 0.00014 2.05341 R20 2.63494 0.00032 0.00000 -0.00054 -0.00054 2.63440 R21 2.05372 -0.00000 0.00000 -0.00004 -0.00004 2.05368 R22 2.05395 -0.00004 0.00000 0.00018 0.00018 2.05413 A1 1.99517 0.00007 0.00000 -0.00291 -0.00291 1.99227 A2 1.93059 -0.00021 0.00000 -0.00487 -0.00487 1.92572 A3 1.82237 -0.00060 0.00000 -0.00684 -0.00683 1.81554 A4 1.92440 0.00020 0.00000 0.00442 0.00440 1.92881 A5 1.91932 0.00042 0.00000 0.00661 0.00659 1.92591 A6 1.86519 0.00011 0.00000 0.00364 0.00359 1.86878 A7 2.45800 -0.00007 0.00000 0.02184 0.02100 2.47900 A8 2.11747 -0.00017 0.00000 -0.00613 -0.00724 2.11023 A9 1.67493 0.00023 0.00000 0.00132 0.00093 1.67586 A10 1.77434 -0.00003 0.00000 -0.00267 -0.00252 1.77182 A11 1.60575 0.00001 0.00000 -0.00341 -0.00348 1.60227 A12 2.90275 0.00002 0.00000 0.00604 0.00596 2.90871 A13 1.84661 -0.00080 0.00000 0.00305 0.00294 1.84955 A14 2.74211 0.00217 0.00000 -0.00376 -0.00371 2.73840 A15 1.69445 -0.00137 0.00000 0.00068 0.00072 1.69517 A16 1.68711 0.00157 0.00000 0.01557 0.01549 1.70260 A17 2.44043 -0.00097 0.00000 -0.01670 -0.01637 2.42406 A18 2.09638 -0.00019 0.00000 0.00594 0.00586 2.10224 A19 2.10805 0.00042 0.00000 -0.00402 -0.00411 2.10394 A20 2.07817 -0.00023 0.00000 -0.00122 -0.00126 2.07691 A21 2.10409 0.00013 0.00000 0.00065 0.00067 2.10476 A22 2.08892 -0.00017 0.00000 -0.00148 -0.00149 2.08744 A23 2.09016 0.00004 0.00000 0.00083 0.00082 2.09098 A24 2.09560 0.00003 0.00000 -0.00006 -0.00006 2.09554 A25 2.08932 0.00005 0.00000 0.00060 0.00060 2.08992 A26 2.09824 -0.00008 0.00000 -0.00054 -0.00054 2.09770 A27 2.08855 -0.00006 0.00000 0.00022 0.00021 2.08876 A28 2.09796 0.00002 0.00000 0.00006 0.00006 2.09802 A29 2.09667 0.00004 0.00000 -0.00027 -0.00026 2.09641 A30 2.09763 0.00001 0.00000 -0.00051 -0.00051 2.09712 A31 2.09571 -0.00008 0.00000 -0.00094 -0.00094 2.09477 A32 2.08984 0.00006 0.00000 0.00145 0.00145 2.09129 A33 2.10230 0.00012 0.00000 0.00093 0.00095 2.10325 A34 2.08495 0.00001 0.00000 -0.00027 -0.00028 2.08467 A35 2.09587 -0.00013 0.00000 -0.00063 -0.00064 2.09523 D1 2.25976 0.00007 0.00000 -0.04224 -0.04225 2.21751 D2 -1.23097 0.00004 0.00000 0.04513 0.04514 -1.18583 D3 -1.83886 0.00022 0.00000 -0.04254 -0.04254 -1.88141 D4 0.95360 0.00019 0.00000 0.04483 0.04484 0.99843 D5 0.16182 -0.00007 0.00000 -0.04416 -0.04417 0.11765 D6 2.95428 -0.00011 0.00000 0.04321 0.04321 2.99749 D7 2.36578 -0.00008 0.00000 -0.14673 -0.14674 2.21905 D8 -0.81305 0.00013 0.00000 -0.12466 -0.12465 -0.93770 D9 0.17796 -0.00001 0.00000 -0.14156 -0.14155 0.03641 D10 -3.00088 0.00021 0.00000 -0.11948 -0.11945 -3.12033 D11 -1.87444 -0.00051 0.00000 -0.15269 -0.15271 -2.02716 D12 1.22991 -0.00030 0.00000 -0.13061 -0.13062 1.09928 D13 2.87820 0.00006 0.00000 0.07033 0.07068 2.94887 D14 -0.27634 0.00005 0.00000 0.06981 0.07018 -0.20616 D15 0.03483 0.00012 0.00000 -0.00226 -0.00239 0.03244 D16 -3.11971 0.00011 0.00000 -0.00278 -0.00289 -3.12260 D17 -2.98541 0.00003 0.00000 -0.04432 -0.04350 -3.02892 D18 -0.06280 -0.00002 0.00000 0.01503 0.01471 -0.04809 D19 -0.01410 -0.00009 0.00000 -0.00258 -0.00249 -0.01659 D20 3.13719 -0.00004 0.00000 0.00626 0.00626 -3.13974 D21 -3.10099 -0.00004 0.00000 0.00099 0.00106 -3.09993 D22 0.05029 -0.00000 0.00000 0.00983 0.00981 0.06011 D23 -0.00633 0.00007 0.00000 0.00797 0.00791 0.00158 D24 3.13147 0.00008 0.00000 0.00447 0.00441 3.13588 D25 0.05526 -0.00001 0.00000 -0.01610 -0.01581 0.03945 D26 3.09979 0.00025 0.00000 0.02073 0.02078 3.12057 D27 -0.04647 0.00028 0.00000 0.02327 0.02331 -0.02316 D28 -0.00520 0.00002 0.00000 -0.00090 -0.00090 -0.00610 D29 3.13173 0.00005 0.00000 0.00164 0.00162 3.13335 D30 -3.10358 -0.00023 0.00000 -0.02050 -0.02044 -3.12401 D31 0.04945 -0.00027 0.00000 -0.02307 -0.02301 0.02644 D32 0.00116 -0.00001 0.00000 0.00150 0.00149 0.00265 D33 -3.12900 -0.00006 0.00000 -0.00107 -0.00109 -3.13008 D34 0.00385 0.00001 0.00000 0.00148 0.00149 0.00534 D35 3.13859 0.00001 0.00000 0.00198 0.00198 3.14057 D36 -3.13308 -0.00002 0.00000 -0.00105 -0.00103 -3.13411 D37 0.00167 -0.00002 0.00000 -0.00055 -0.00054 0.00113 D38 0.00159 -0.00005 0.00000 -0.00262 -0.00263 -0.00103 D39 3.13919 -0.00001 0.00000 -0.00051 -0.00052 3.13867 D40 -3.13312 -0.00006 0.00000 -0.00313 -0.00312 -3.13624 D41 0.00448 -0.00002 0.00000 -0.00102 -0.00102 0.00346 D42 -0.00562 0.00006 0.00000 0.00322 0.00322 -0.00240 D43 3.13862 0.00004 0.00000 0.00210 0.00211 3.14073 D44 3.13997 0.00003 0.00000 0.00111 0.00111 3.14108 D45 0.00102 0.00000 0.00000 -0.00000 0.00000 0.00103 D46 0.00425 -0.00003 0.00000 -0.00268 -0.00266 0.00158 D47 3.13433 0.00002 0.00000 -0.00009 -0.00007 3.13426 D48 -3.13998 -0.00001 0.00000 -0.00157 -0.00156 -3.14155 D49 -0.00990 0.00004 0.00000 0.00102 0.00103 -0.00887 Item Value Threshold Converged? Maximum Force 0.002169 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.363928 0.001800 NO RMS Displacement 0.099113 0.001200 NO Predicted change in Energy=-6.855548D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095759 0.709492 0.051902 2 7 0 0.059526 0.200121 1.422476 3 6 0 1.424508 -0.988436 2.699815 4 6 0 0.956040 -0.779639 3.821971 5 7 0 -0.718315 0.559224 3.528486 6 7 0 -0.636945 0.654467 2.361384 7 1 0 0.879322 -0.856787 4.885983 8 1 0 1.984148 -1.318853 1.852601 9 6 0 -1.425311 0.359045 -0.594541 10 6 0 -2.225573 1.358643 -1.155710 11 6 0 -3.438428 1.036407 -1.773845 12 6 0 -3.863425 -0.290952 -1.829473 13 6 0 -3.070407 -1.296552 -1.265532 14 6 0 -1.860161 -0.973542 -0.653666 15 1 0 -1.248804 -1.755269 -0.210139 16 1 0 -3.396521 -2.332479 -1.304991 17 1 0 -4.806420 -0.543535 -2.306656 18 1 0 -4.050058 1.824524 -2.204691 19 1 0 -1.901689 2.395652 -1.108594 20 1 0 0.069717 1.792894 0.027082 21 1 0 0.729276 0.245574 -0.498638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.470389 0.000000 3 C 3.493654 2.215274 0.000000 4 C 4.187746 2.742489 1.233813 0.000000 5 N 3.535080 2.273603 2.770133 2.163828 0.000000 6 N 2.372682 1.254214 2.657679 2.593757 1.173805 7 H 5.174201 3.712816 2.256965 1.069560 2.529888 8 H 3.417999 2.489269 1.067775 2.286084 3.693111 9 C 1.519345 2.509652 4.559601 5.145193 4.187991 10 C 2.532949 3.634679 5.804907 6.282692 4.985237 11 C 3.822782 4.811602 6.910989 7.343196 5.978414 12 C 4.328483 5.119166 6.997369 7.443445 6.270745 13 C 3.822090 4.388837 6.001931 6.508622 5.653216 14 C 2.538414 3.061543 4.694157 5.291494 4.598215 15 H 2.733720 2.863687 4.025228 4.697989 4.428952 16 H 4.689326 5.079114 6.409934 6.902307 6.236765 17 H 5.415090 6.175506 8.005445 8.415566 7.209546 18 H 4.687428 5.716966 7.870057 8.256109 6.750615 19 H 2.729701 3.882400 6.084375 6.523769 5.125949 20 H 1.096247 2.117583 4.088369 4.669549 3.795098 21 H 1.094987 2.035020 3.498032 4.446363 4.290876 6 7 8 9 10 6 N 0.000000 7 H 3.310069 0.000000 8 H 3.320088 3.261219 0.000000 9 C 3.073482 6.068421 4.519763 0.000000 10 C 3.922952 7.144967 5.825862 1.398044 0.000000 11 C 5.009422 8.159685 6.935610 2.429448 1.398908 12 C 5.372828 8.240824 6.986298 2.809262 2.420264 13 C 4.783590 7.323585 5.939004 2.428492 2.788524 14 C 3.638296 6.181109 4.602100 1.402990 2.413434 15 H 3.576861 5.595235 3.859706 2.156211 3.397739 16 H 5.475346 7.667377 6.320555 3.410969 3.875279 17 H 6.372624 9.173868 8.000771 3.895881 3.406424 18 H 5.819571 9.042448 7.921747 3.410206 2.155493 19 H 4.083142 7.365279 6.137259 2.153823 1.087432 20 H 2.691534 5.593317 4.084181 2.162741 2.618383 21 H 3.195853 5.498350 3.090382 2.159703 3.225182 11 12 13 14 15 11 C 0.000000 12 C 1.394848 0.000000 13 C 2.415889 1.399335 0.000000 14 C 2.790273 2.421057 1.394063 0.000000 15 H 3.877252 3.406275 2.154650 1.087001 0.000000 16 H 3.401614 2.158915 1.086763 2.152054 2.478823 17 H 2.156735 1.086619 2.159795 3.405543 4.303524 18 H 1.086668 2.156585 3.403359 3.876919 4.963887 19 H 2.156773 3.403809 3.875938 3.400022 4.296932 20 H 4.015307 4.822740 4.590850 3.441078 3.792655 21 H 4.429596 4.811640 4.171794 2.866263 2.828321 16 17 18 19 20 16 H 0.000000 17 H 2.488267 0.000000 18 H 4.303167 2.488008 0.000000 19 H 4.962693 4.302515 2.478528 0.000000 20 H 5.550489 5.889138 4.685547 2.353618 0.000000 21 H 4.931405 5.876695 5.314671 3.452080 1.762271 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271208 0.717028 -1.164899 2 7 0 1.468249 0.256594 -0.445775 3 6 0 3.387958 -0.806070 -0.750577 4 6 0 3.958441 -0.597073 0.323277 5 7 0 2.604061 0.622677 1.489473 6 7 0 1.738657 0.690825 0.699378 7 1 0 4.745228 -0.649706 1.045879 8 1 0 3.096188 -1.122960 -1.727611 9 6 0 -1.039465 0.264093 -0.544096 10 6 0 -2.037236 1.194303 -0.238009 11 6 0 -3.254886 0.777800 0.310441 12 6 0 -3.481106 -0.575187 0.563131 13 6 0 -2.485315 -1.511774 0.264226 14 6 0 -1.274227 -1.094839 -0.286084 15 1 0 -0.499307 -1.823104 -0.511247 16 1 0 -2.655312 -2.567234 0.459565 17 1 0 -4.425038 -0.900964 0.991621 18 1 0 -4.020480 1.512771 0.543957 19 1 0 -1.862724 2.250909 -0.426786 20 1 0 0.288089 1.807740 -1.273617 21 1 0 0.384354 0.292203 -2.167754 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3632703 0.4634170 0.4479442 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 607.6311015908 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997674 0.068101 0.001234 0.002590 Ang= 7.82 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10123707. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 4.95D-15 for 1411 218. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 4.68D-15 for 1825 129. Error on total polarization charges = 0.00829 SCF Done: E(RB3LYP) = -512.451030675 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000301566 -0.000121966 -0.000752996 2 7 -0.001006105 0.000647871 -0.000195801 3 6 -0.000931406 0.000280399 0.000238384 4 6 0.001888179 -0.000988474 -0.000377146 5 7 0.000919817 -0.000800069 0.000922113 6 7 -0.001295209 0.000858628 -0.000178803 7 1 -0.000947138 0.000602118 -0.000086454 8 1 0.000522373 -0.000263143 0.000386487 9 6 0.000508381 -0.001077798 0.000296695 10 6 -0.000411995 0.000319067 -0.000080240 11 6 0.000334625 0.000393477 0.000313734 12 6 0.000102672 -0.000399047 0.000014247 13 6 -0.000303661 0.000051015 -0.000067537 14 6 0.000262329 0.000599458 0.000074387 15 1 0.000047053 -0.000167244 -0.000136816 16 1 0.000054154 -0.000013112 0.000023422 17 1 0.000024342 0.000005557 0.000007401 18 1 0.000043229 0.000028426 -0.000017087 19 1 0.000068260 0.000076360 -0.000151642 20 1 -0.000065115 -0.000001460 -0.000096823 21 1 -0.000116352 -0.000030064 -0.000135525 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888179 RMS 0.000524979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001198835 RMS 0.000362126 Search for a saddle point. Step number 18 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03104 0.00029 0.00367 0.01055 0.01492 Eigenvalues --- 0.01625 0.01833 0.02098 0.02113 0.02126 Eigenvalues --- 0.02129 0.02132 0.02137 0.02139 0.02141 Eigenvalues --- 0.02693 0.03011 0.04992 0.06551 0.10237 Eigenvalues --- 0.13514 0.13774 0.15657 0.15935 0.15997 Eigenvalues --- 0.15998 0.15999 0.16001 0.16009 0.22000 Eigenvalues --- 0.22001 0.22410 0.22693 0.23602 0.23989 Eigenvalues --- 0.25097 0.26188 0.31262 0.34192 0.34205 Eigenvalues --- 0.35115 0.35135 0.35205 0.35205 0.35217 Eigenvalues --- 0.36172 0.36466 0.36468 0.41814 0.41871 Eigenvalues --- 0.45664 0.45830 0.46140 0.46322 0.64746 Eigenvalues --- 0.70153 0.86778 Eigenvectors required to have negative eigenvalues: R5 R9 A17 D1 D5 1 0.67610 0.62977 0.19977 -0.10414 -0.10338 D3 A12 D14 A16 D13 1 -0.10112 0.10075 0.07929 -0.07862 0.07688 RFO step: Lambda0=1.527568260D-08 Lambda=-1.31887632D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10403098 RMS(Int)= 0.00279005 Iteration 2 RMS(Cart)= 0.00510977 RMS(Int)= 0.00016007 Iteration 3 RMS(Cart)= 0.00001213 RMS(Int)= 0.00016000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77863 0.00045 0.00000 0.00607 0.00607 2.78470 R2 2.87115 -0.00071 0.00000 -0.00587 -0.00587 2.86528 R3 2.07161 -0.00001 0.00000 -0.00043 -0.00043 2.07118 R4 2.06923 -0.00001 0.00000 -0.00099 -0.00099 2.06824 R5 4.18626 0.00092 0.00000 0.02268 0.02282 4.20908 R6 2.37012 0.00090 0.00000 0.00229 0.00241 2.37253 R7 2.33157 -0.00086 0.00000 -0.00194 -0.00201 2.32956 R8 2.01780 0.00005 0.00000 -0.00009 -0.00009 2.01772 R9 4.08904 -0.00031 0.00000 -0.03548 -0.03565 4.05339 R10 2.02118 -0.00006 0.00000 0.00002 0.00002 2.02120 R11 2.21817 0.00081 0.00000 0.00298 0.00298 2.22115 R12 2.64192 0.00032 0.00000 -0.00053 -0.00053 2.64139 R13 2.65127 -0.00045 0.00000 0.00032 0.00032 2.65159 R14 2.64355 -0.00045 0.00000 -0.00014 -0.00014 2.64342 R15 2.05495 0.00009 0.00000 0.00030 0.00030 2.05525 R16 2.63588 0.00033 0.00000 -0.00012 -0.00013 2.63575 R17 2.05350 0.00000 0.00000 -0.00003 -0.00003 2.05347 R18 2.64436 -0.00014 0.00000 0.00105 0.00105 2.64541 R19 2.05341 -0.00003 0.00000 -0.00010 -0.00010 2.05332 R20 2.63440 0.00010 0.00000 -0.00132 -0.00132 2.63307 R21 2.05368 -0.00000 0.00000 -0.00004 -0.00004 2.05364 R22 2.05413 0.00009 0.00000 0.00102 0.00102 2.05515 A1 1.99227 -0.00025 0.00000 -0.00719 -0.00720 1.98507 A2 1.92572 0.00011 0.00000 -0.00058 -0.00059 1.92513 A3 1.81554 0.00025 0.00000 0.00182 0.00183 1.81737 A4 1.92881 -0.00000 0.00000 0.00067 0.00066 1.92947 A5 1.92591 -0.00008 0.00000 0.00266 0.00266 1.92857 A6 1.86878 -0.00000 0.00000 0.00337 0.00337 1.87215 A7 2.47900 -0.00116 0.00000 0.01441 0.01346 2.49246 A8 2.11023 0.00111 0.00000 0.00301 0.00198 2.11220 A9 1.67586 0.00003 0.00000 -0.00449 -0.00488 1.67098 A10 1.77182 0.00034 0.00000 -0.00546 -0.00531 1.76651 A11 1.60227 0.00051 0.00000 0.00300 0.00293 1.60520 A12 2.90871 -0.00086 0.00000 0.00243 0.00235 2.91106 A13 1.84955 -0.00001 0.00000 0.00587 0.00576 1.85530 A14 2.73840 0.00114 0.00000 0.00088 0.00094 2.73934 A15 1.69517 -0.00113 0.00000 -0.00674 -0.00669 1.68849 A16 1.70260 0.00084 0.00000 0.01591 0.01584 1.71844 A17 2.42406 -0.00120 0.00000 -0.01122 -0.01090 2.41316 A18 2.10224 -0.00057 0.00000 0.00264 0.00261 2.10485 A19 2.10394 0.00038 0.00000 -0.00391 -0.00394 2.10000 A20 2.07691 0.00019 0.00000 0.00144 0.00143 2.07834 A21 2.10476 -0.00009 0.00000 -0.00087 -0.00087 2.10390 A22 2.08744 0.00008 0.00000 0.00065 0.00065 2.08809 A23 2.09098 0.00001 0.00000 0.00023 0.00022 2.09120 A24 2.09554 -0.00005 0.00000 -0.00047 -0.00047 2.09507 A25 2.08992 -0.00002 0.00000 -0.00038 -0.00039 2.08953 A26 2.09770 0.00007 0.00000 0.00088 0.00088 2.09858 A27 2.08876 0.00005 0.00000 0.00119 0.00119 2.08995 A28 2.09802 -0.00002 0.00000 -0.00017 -0.00017 2.09785 A29 2.09641 -0.00002 0.00000 -0.00102 -0.00102 2.09539 A30 2.09712 -0.00003 0.00000 -0.00096 -0.00096 2.09617 A31 2.09477 0.00008 0.00000 0.00024 0.00024 2.09500 A32 2.09129 -0.00004 0.00000 0.00071 0.00071 2.09200 A33 2.10325 -0.00007 0.00000 -0.00031 -0.00031 2.10294 A34 2.08467 0.00016 0.00000 0.00088 0.00087 2.08554 A35 2.09523 -0.00009 0.00000 -0.00054 -0.00054 2.09469 D1 2.21751 0.00003 0.00000 -0.06658 -0.06666 2.15085 D2 -1.18583 0.00002 0.00000 0.02465 0.02472 -1.16112 D3 -1.88141 -0.00008 0.00000 -0.07168 -0.07175 -1.95316 D4 0.99843 -0.00009 0.00000 0.01955 0.01963 1.01806 D5 0.11765 0.00010 0.00000 -0.06709 -0.06717 0.05048 D6 2.99749 0.00008 0.00000 0.02414 0.02421 3.02171 D7 2.21905 -0.00013 0.00000 -0.15284 -0.15284 2.06621 D8 -0.93770 -0.00010 0.00000 -0.14021 -0.14021 -1.07791 D9 0.03641 -0.00008 0.00000 -0.14706 -0.14706 -0.11065 D10 -3.12033 -0.00005 0.00000 -0.13443 -0.13443 3.02842 D11 -2.02716 -0.00003 0.00000 -0.15331 -0.15330 -2.18046 D12 1.09928 0.00001 0.00000 -0.14067 -0.14068 0.95860 D13 2.94887 0.00013 0.00000 0.06827 0.06835 3.01723 D14 -0.20616 0.00009 0.00000 0.06791 0.06799 -0.13817 D15 0.03244 -0.00000 0.00000 -0.01025 -0.01025 0.02219 D16 -3.12260 -0.00004 0.00000 -0.01060 -0.01061 -3.13321 D17 -3.02892 0.00024 0.00000 -0.04090 -0.04043 -3.06935 D18 -0.04809 -0.00001 0.00000 0.01739 0.01714 -0.03095 D19 -0.01659 0.00004 0.00000 0.00463 0.00464 -0.01195 D20 -3.13974 -0.00003 0.00000 0.00392 0.00392 -3.13583 D21 -3.09993 -0.00000 0.00000 0.00676 0.00678 -3.09315 D22 0.06011 -0.00007 0.00000 0.00605 0.00605 0.06616 D23 0.00158 -0.00008 0.00000 0.00083 0.00081 0.00239 D24 3.13588 -0.00003 0.00000 0.00113 0.00111 3.13700 D25 0.03945 0.00005 0.00000 -0.01467 -0.01452 0.02493 D26 3.12057 0.00008 0.00000 0.01598 0.01600 3.13658 D27 -0.02316 0.00012 0.00000 0.02040 0.02043 -0.00273 D28 -0.00610 0.00005 0.00000 0.00359 0.00358 -0.00252 D29 3.13335 0.00008 0.00000 0.00801 0.00800 3.14135 D30 -3.12401 -0.00007 0.00000 -0.01549 -0.01547 -3.13948 D31 0.02644 -0.00011 0.00000 -0.01899 -0.01898 0.00746 D32 0.00265 -0.00004 0.00000 -0.00302 -0.00302 -0.00037 D33 -3.13008 -0.00008 0.00000 -0.00653 -0.00653 -3.13662 D34 0.00534 -0.00003 0.00000 -0.00229 -0.00228 0.00306 D35 3.14057 0.00002 0.00000 0.00251 0.00252 -3.14010 D36 -3.13411 -0.00007 0.00000 -0.00672 -0.00671 -3.14082 D37 0.00113 -0.00002 0.00000 -0.00192 -0.00191 -0.00079 D38 -0.00103 0.00001 0.00000 0.00035 0.00035 -0.00068 D39 3.13867 0.00002 0.00000 0.00281 0.00281 3.14148 D40 -3.13624 -0.00004 0.00000 -0.00446 -0.00446 -3.14070 D41 0.00346 -0.00003 0.00000 -0.00201 -0.00200 0.00146 D42 -0.00240 -0.00001 0.00000 0.00020 0.00020 -0.00220 D43 3.14073 0.00002 0.00000 0.00319 0.00319 -3.13926 D44 3.14108 -0.00002 0.00000 -0.00225 -0.00225 3.13883 D45 0.00103 0.00001 0.00000 0.00074 0.00074 0.00176 D46 0.00158 0.00002 0.00000 0.00115 0.00115 0.00273 D47 3.13426 0.00006 0.00000 0.00469 0.00469 3.13895 D48 -3.14155 -0.00001 0.00000 -0.00183 -0.00183 3.13981 D49 -0.00887 0.00003 0.00000 0.00170 0.00171 -0.00717 Item Value Threshold Converged? Maximum Force 0.001199 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.396657 0.001800 NO RMS Displacement 0.105451 0.001200 NO Predicted change in Energy=-7.648900D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046017 0.675684 -0.007271 2 7 0 0.091452 0.234236 1.391916 3 6 0 1.350429 -1.009295 2.744577 4 6 0 0.863740 -0.735852 3.843684 5 7 0 -0.705441 0.678554 3.472222 6 7 0 -0.604255 0.745995 2.303147 7 1 0 0.750796 -0.772449 4.906646 8 1 0 1.910710 -1.400347 1.924083 9 6 0 -1.389426 0.338851 -0.624341 10 6 0 -2.240143 1.352700 -1.073938 11 6 0 -3.476705 1.040401 -1.648505 12 6 0 -3.872056 -0.291307 -1.773659 13 6 0 -3.026647 -1.312074 -1.323094 14 6 0 -1.793950 -0.998435 -0.754280 15 1 0 -1.139322 -1.792430 -0.402460 16 1 0 -3.329025 -2.351365 -1.420263 17 1 0 -4.832062 -0.536824 -2.219461 18 1 0 -4.126983 1.839173 -1.994789 19 1 0 -1.935788 2.392370 -0.977468 20 1 0 0.156347 1.749772 -0.088782 21 1 0 0.759067 0.152643 -0.532740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.473600 0.000000 3 C 3.515947 2.227349 0.000000 4 C 4.201184 2.747484 1.232751 0.000000 5 N 3.541429 2.271593 2.757700 2.144961 0.000000 6 N 2.377942 1.255488 2.663962 2.593094 1.175382 7 H 5.184456 3.715034 2.256147 1.069572 2.506713 8 H 3.445114 2.502951 1.067730 2.285294 3.682772 9 C 1.516238 2.503844 4.546857 5.118104 4.167141 10 C 2.531861 3.573197 5.749112 6.178928 4.845344 11 C 3.820509 4.756659 6.841173 7.222097 5.833754 12 C 4.323630 5.099653 6.942933 7.360702 6.203817 13 C 3.816638 4.414169 5.983011 6.493284 5.687324 14 C 2.532976 3.111330 4.704173 5.317288 4.675518 15 H 2.728200 2.973543 4.088520 4.812313 4.615969 16 H 4.683771 5.127704 6.406585 6.920860 6.324556 17 H 5.410194 6.154476 7.942802 8.321269 7.134522 18 H 4.685959 5.642764 7.783148 8.100977 6.553029 19 H 2.731214 3.792259 6.018652 6.392702 4.924496 20 H 1.096020 2.119793 4.131126 4.705636 3.817189 21 H 1.094463 2.038791 3.527126 4.466930 4.296637 6 7 8 9 10 6 N 0.000000 7 H 3.304548 0.000000 8 H 3.327991 3.261187 0.000000 9 C 3.058177 6.033850 4.517761 0.000000 10 C 3.801174 7.016364 5.813517 1.397766 0.000000 11 C 4.894201 8.008008 6.909766 2.428543 1.398836 12 C 5.326807 8.138104 6.952959 2.807399 2.419816 13 C 4.822163 7.305473 5.910113 2.427818 2.789567 14 C 3.715679 6.210708 4.589081 1.403160 2.414354 15 H 3.748360 5.727086 3.856062 2.157345 3.399196 16 H 5.557139 7.692054 6.288394 3.410689 3.876300 17 H 6.322497 9.055674 7.961131 3.893965 3.405961 18 H 5.663647 8.845513 7.893400 3.409298 2.155176 19 H 3.904609 7.201154 6.131823 2.154101 1.087590 20 H 2.703222 5.627545 4.129487 2.160309 2.621329 21 H 3.202026 5.517498 3.126346 2.158491 3.275408 11 12 13 14 15 11 C 0.000000 12 C 1.394781 0.000000 13 C 2.417143 1.399889 0.000000 14 C 2.790726 2.420266 1.393362 0.000000 15 H 3.878262 3.406082 2.154137 1.087540 0.000000 16 H 3.402643 2.159539 1.086739 2.151838 2.478534 17 H 2.156531 1.086568 2.159632 3.404404 4.302833 18 H 1.086651 2.157042 3.404742 3.877360 4.964894 19 H 2.156973 3.403701 3.877155 3.401101 4.298551 20 H 4.016841 4.820047 4.585834 3.434995 3.784751 21 H 4.469319 4.815005 4.135418 2.809263 2.721059 16 17 18 19 20 16 H 0.000000 17 H 2.488051 0.000000 18 H 4.304350 2.488569 0.000000 19 H 4.963890 4.302456 2.478367 0.000000 20 H 5.544365 5.886642 4.689112 2.362145 0.000000 21 H 4.875474 5.880572 5.371727 3.532196 1.763857 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269149 0.474763 -1.322555 2 7 0 1.468317 0.184319 -0.516865 3 6 0 3.369621 -0.975906 -0.519736 4 6 0 3.910508 -0.552281 0.503815 5 7 0 2.573129 0.905834 1.332172 6 7 0 1.720622 0.836258 0.526000 7 1 0 4.671370 -0.463209 1.250234 8 1 0 3.097784 -1.489675 -1.415388 9 6 0 -1.033405 0.154623 -0.615559 10 6 0 -1.964239 1.162508 -0.348233 11 6 0 -3.168216 0.864861 0.298751 12 6 0 -3.447156 -0.445622 0.686361 13 6 0 -2.518537 -1.459933 0.424580 14 6 0 -1.321526 -1.161359 -0.223090 15 1 0 -0.600001 -1.950000 -0.423569 16 1 0 -2.731994 -2.482983 0.722584 17 1 0 -4.381510 -0.679710 1.189169 18 1 0 -3.882941 1.658589 0.498686 19 1 0 -1.750114 2.185734 -0.648253 20 1 0 0.279118 1.518577 -1.656640 21 1 0 0.386614 -0.152123 -2.211974 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2843370 0.4720518 0.4537460 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 608.2504659524 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.996730 0.080715 0.000503 0.003766 Ang= 9.27 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9926283. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 4.19D-15 for 1402 220. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 1794 704. Error on total polarization charges = 0.00833 SCF Done: E(RB3LYP) = -512.451103370 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000380895 -0.000216828 0.000507261 2 7 -0.000444395 0.000882498 0.000045348 3 6 -0.000339422 -0.000015510 -0.002311308 4 6 0.000463534 -0.000141645 0.001525756 5 7 0.000150394 -0.000266168 0.000832710 6 7 0.000246559 -0.000141379 -0.000571598 7 1 -0.000659523 0.000475750 -0.000126148 8 1 0.000440612 -0.000130293 0.000349050 9 6 0.000323933 -0.001358001 -0.000337698 10 6 -0.000551948 0.000303872 -0.000230048 11 6 0.000410724 0.000393496 0.000167477 12 6 0.000051069 -0.000689342 0.000099357 13 6 -0.000782310 0.000250425 -0.000394728 14 6 0.000340791 0.000555013 0.000246324 15 1 -0.000095821 0.000065782 -0.000111575 16 1 0.000004435 0.000004727 0.000013701 17 1 -0.000034877 0.000030102 0.000004960 18 1 -0.000055441 -0.000046289 -0.000026849 19 1 -0.000007325 -0.000033492 0.000017264 20 1 0.000183371 0.000084463 0.000183352 21 1 -0.000025256 -0.000007181 0.000117393 ------------------------------------------------------------------- Cartesian Forces: Max 0.002311308 RMS 0.000510913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001439314 RMS 0.000294359 Search for a saddle point. Step number 19 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03106 0.00044 0.00367 0.01056 0.01490 Eigenvalues --- 0.01624 0.01834 0.02097 0.02113 0.02126 Eigenvalues --- 0.02130 0.02132 0.02137 0.02139 0.02141 Eigenvalues --- 0.02691 0.03010 0.04993 0.06552 0.10239 Eigenvalues --- 0.13515 0.13777 0.15654 0.15922 0.15997 Eigenvalues --- 0.15998 0.15999 0.16001 0.16009 0.22000 Eigenvalues --- 0.22001 0.22417 0.22700 0.23609 0.24413 Eigenvalues --- 0.25096 0.26222 0.31266 0.34193 0.34205 Eigenvalues --- 0.35115 0.35135 0.35205 0.35205 0.35217 Eigenvalues --- 0.36172 0.36466 0.36468 0.41814 0.41871 Eigenvalues --- 0.45664 0.45830 0.46140 0.46323 0.64754 Eigenvalues --- 0.70144 0.86797 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 D1 1 -0.67462 -0.63207 -0.20087 -0.09989 0.09816 D5 D3 A16 D14 A9 1 0.09727 0.09487 0.08001 -0.07315 0.07224 RFO step: Lambda0=6.582615049D-06 Lambda=-4.03065888D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02587055 RMS(Int)= 0.00017567 Iteration 2 RMS(Cart)= 0.00031034 RMS(Int)= 0.00001956 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78470 -0.00045 0.00000 -0.00100 -0.00100 2.78370 R2 2.86528 0.00069 0.00000 0.00159 0.00159 2.86687 R3 2.07118 0.00010 0.00000 0.00036 0.00036 2.07154 R4 2.06824 -0.00007 0.00000 -0.00060 -0.00060 2.06763 R5 4.20908 -0.00015 0.00000 0.01576 0.01578 4.22486 R6 2.37253 -0.00013 0.00000 -0.00111 -0.00110 2.37143 R7 2.32956 0.00144 0.00000 0.00146 0.00145 2.33101 R8 2.01772 0.00001 0.00000 -0.00010 -0.00010 2.01761 R9 4.05339 -0.00032 0.00000 0.00167 0.00165 4.05504 R10 2.02120 -0.00007 0.00000 -0.00023 -0.00023 2.02097 R11 2.22115 0.00065 0.00000 0.00006 0.00006 2.22121 R12 2.64139 0.00056 0.00000 0.00128 0.00128 2.64267 R13 2.65159 -0.00032 0.00000 -0.00070 -0.00069 2.65089 R14 2.64342 -0.00021 0.00000 -0.00043 -0.00043 2.64298 R15 2.05525 -0.00003 0.00000 -0.00009 -0.00009 2.05516 R16 2.63575 0.00028 0.00000 0.00057 0.00057 2.63632 R17 2.05347 0.00001 0.00000 0.00001 0.00001 2.05349 R18 2.64541 -0.00049 0.00000 -0.00099 -0.00099 2.64442 R19 2.05332 0.00002 0.00000 0.00007 0.00007 2.05338 R20 2.63307 0.00064 0.00000 0.00133 0.00133 2.63441 R21 2.05364 -0.00001 0.00000 -0.00004 -0.00004 2.05360 R22 2.05515 -0.00014 0.00000 -0.00021 -0.00021 2.05494 A1 1.98507 0.00056 0.00000 0.00168 0.00168 1.98676 A2 1.92513 -0.00040 0.00000 -0.00330 -0.00330 1.92183 A3 1.81737 -0.00019 0.00000 -0.00186 -0.00186 1.81551 A4 1.92947 0.00004 0.00000 0.00184 0.00184 1.93131 A5 1.92857 -0.00011 0.00000 0.00101 0.00101 1.92958 A6 1.87215 0.00005 0.00000 0.00035 0.00035 1.87250 A7 2.49246 -0.00079 0.00000 0.00193 0.00180 2.49427 A8 2.11220 0.00067 0.00000 0.00325 0.00313 2.11533 A9 1.67098 0.00011 0.00000 -0.00220 -0.00225 1.66873 A10 1.76651 -0.00007 0.00000 -0.00240 -0.00237 1.76413 A11 1.60520 0.00056 0.00000 0.00239 0.00237 1.60758 A12 2.91106 -0.00049 0.00000 0.00003 0.00002 2.91109 A13 1.85530 -0.00014 0.00000 0.00111 0.00110 1.85640 A14 2.73934 0.00089 0.00000 0.00656 0.00656 2.74590 A15 1.68849 -0.00075 0.00000 -0.00767 -0.00766 1.68082 A16 1.71844 0.00006 0.00000 0.00199 0.00198 1.72042 A17 2.41316 0.00003 0.00000 0.00159 0.00163 2.41479 A18 2.10485 -0.00045 0.00000 -0.00133 -0.00134 2.10350 A19 2.10000 0.00075 0.00000 0.00254 0.00253 2.10253 A20 2.07834 -0.00031 0.00000 -0.00120 -0.00120 2.07714 A21 2.10390 0.00014 0.00000 0.00062 0.00062 2.10452 A22 2.08809 -0.00008 0.00000 -0.00037 -0.00037 2.08771 A23 2.09120 -0.00006 0.00000 -0.00025 -0.00025 2.09095 A24 2.09507 0.00007 0.00000 0.00020 0.00020 2.09527 A25 2.08953 0.00005 0.00000 0.00038 0.00038 2.08991 A26 2.09858 -0.00011 0.00000 -0.00058 -0.00058 2.09800 A27 2.08995 -0.00010 0.00000 -0.00045 -0.00045 2.08950 A28 2.09785 0.00002 0.00000 0.00009 0.00009 2.09794 A29 2.09539 0.00009 0.00000 0.00036 0.00036 2.09575 A30 2.09617 0.00008 0.00000 0.00019 0.00019 2.09636 A31 2.09500 -0.00003 0.00000 -0.00012 -0.00012 2.09488 A32 2.09200 -0.00005 0.00000 -0.00007 -0.00007 2.09193 A33 2.10294 0.00012 0.00000 0.00063 0.00063 2.10358 A34 2.08554 -0.00001 0.00000 0.00025 0.00024 2.08579 A35 2.09469 -0.00011 0.00000 -0.00087 -0.00087 2.09381 D1 2.15085 -0.00003 0.00000 -0.02229 -0.02230 2.12854 D2 -1.16112 -0.00003 0.00000 0.01107 0.01108 -1.15003 D3 -1.95316 0.00014 0.00000 -0.02119 -0.02120 -1.97436 D4 1.01806 0.00013 0.00000 0.01217 0.01219 1.03025 D5 0.05048 -0.00008 0.00000 -0.02323 -0.02324 0.02724 D6 3.02171 -0.00009 0.00000 0.01013 0.01015 3.03185 D7 2.06621 -0.00011 0.00000 -0.04052 -0.04052 2.02569 D8 -1.07791 -0.00003 0.00000 -0.03143 -0.03143 -1.10933 D9 -0.11065 -0.00003 0.00000 -0.03888 -0.03888 -0.14952 D10 3.02842 0.00004 0.00000 -0.02978 -0.02978 2.99864 D11 -2.18046 -0.00006 0.00000 -0.04111 -0.04112 -2.22158 D12 0.95860 0.00001 0.00000 -0.03202 -0.03202 0.92659 D13 3.01723 0.00005 0.00000 0.02622 0.02621 3.04343 D14 -0.13817 0.00003 0.00000 0.02662 0.02660 -0.11157 D15 0.02219 -0.00001 0.00000 -0.00272 -0.00271 0.01947 D16 -3.13321 -0.00002 0.00000 -0.00233 -0.00232 -3.13552 D17 -3.06935 0.00008 0.00000 -0.01631 -0.01630 -3.08565 D18 -0.03095 -0.00003 0.00000 0.00406 0.00405 -0.02690 D19 -0.01195 0.00002 0.00000 0.00136 0.00135 -0.01060 D20 -3.13583 -0.00000 0.00000 0.00126 0.00126 -3.13457 D21 -3.09315 -0.00004 0.00000 -0.00038 -0.00039 -3.09354 D22 0.06616 -0.00006 0.00000 -0.00048 -0.00048 0.06568 D23 0.00239 -0.00003 0.00000 -0.00001 -0.00001 0.00238 D24 3.13700 -0.00001 0.00000 0.00014 0.00014 3.13713 D25 0.02493 0.00004 0.00000 -0.00334 -0.00334 0.02159 D26 3.13658 0.00008 0.00000 0.00882 0.00881 -3.13780 D27 -0.00273 0.00005 0.00000 0.00778 0.00777 0.00503 D28 -0.00252 0.00001 0.00000 -0.00016 -0.00016 -0.00268 D29 3.14135 -0.00003 0.00000 -0.00121 -0.00120 3.14015 D30 -3.13948 -0.00008 0.00000 -0.00868 -0.00868 3.13502 D31 0.00746 -0.00008 0.00000 -0.00964 -0.00965 -0.00218 D32 -0.00037 -0.00001 0.00000 0.00028 0.00028 -0.00010 D33 -3.13662 -0.00001 0.00000 -0.00069 -0.00069 -3.13730 D34 0.00306 0.00001 0.00000 0.00048 0.00048 0.00354 D35 -3.14010 -0.00001 0.00000 -0.00007 -0.00007 -3.14017 D36 -3.14082 0.00004 0.00000 0.00153 0.00152 -3.13929 D37 -0.00079 0.00002 0.00000 0.00097 0.00097 0.00018 D38 -0.00068 -0.00002 0.00000 -0.00090 -0.00090 -0.00158 D39 3.14148 -0.00002 0.00000 -0.00056 -0.00056 3.14092 D40 -3.14070 0.00000 0.00000 -0.00035 -0.00035 -3.14105 D41 0.00146 0.00000 0.00000 -0.00000 -0.00001 0.00145 D42 -0.00220 0.00002 0.00000 0.00102 0.00102 -0.00118 D43 -3.13926 0.00000 0.00000 0.00054 0.00053 -3.13873 D44 3.13883 0.00002 0.00000 0.00068 0.00068 3.13951 D45 0.00176 0.00000 0.00000 0.00019 0.00019 0.00196 D46 0.00273 -0.00001 0.00000 -0.00071 -0.00071 0.00202 D47 3.13895 -0.00000 0.00000 0.00026 0.00026 3.13921 D48 3.13981 0.00001 0.00000 -0.00023 -0.00023 3.13958 D49 -0.00717 0.00001 0.00000 0.00075 0.00075 -0.00642 Item Value Threshold Converged? Maximum Force 0.001439 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.101470 0.001800 NO RMS Displacement 0.025987 0.001200 NO Predicted change in Energy=-1.710510D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033033 0.667710 -0.021360 2 7 0 0.102230 0.246657 1.383760 3 6 0 1.338164 -1.012021 2.757278 4 6 0 0.842777 -0.726660 3.850316 5 7 0 -0.707384 0.703917 3.456541 6 7 0 -0.595847 0.765970 2.288079 7 1 0 0.712972 -0.751344 4.911574 8 1 0 1.902585 -1.413943 1.944987 9 6 0 -1.379042 0.331518 -0.635178 10 6 0 -2.241759 1.348599 -1.055779 11 6 0 -3.484837 1.040145 -1.617666 12 6 0 -3.876449 -0.291336 -1.759258 13 6 0 -3.019863 -1.314871 -1.338714 14 6 0 -1.779982 -1.004712 -0.782007 15 1 0 -1.117141 -1.801913 -0.453963 16 1 0 -3.318725 -2.353839 -1.449092 17 1 0 -4.841927 -0.533790 -2.194888 18 1 0 -4.143981 1.841237 -1.941093 19 1 0 -1.941441 2.388005 -0.945333 20 1 0 0.178244 1.739213 -0.115800 21 1 0 0.769160 0.131457 -0.537180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.473073 0.000000 3 C 3.524557 2.235699 0.000000 4 C 4.207277 2.753117 1.233520 0.000000 5 N 3.542859 2.271779 2.760014 2.145836 0.000000 6 N 2.379059 1.254906 2.668669 2.595797 1.175412 7 H 5.186914 3.716784 2.258276 1.069452 2.500464 8 H 3.456358 2.512737 1.067675 2.286007 3.685386 9 C 1.517081 2.505490 4.549402 5.116236 4.163168 10 C 2.532213 3.558077 5.738272 6.155552 4.809464 11 C 3.821237 4.743968 6.827360 7.193654 5.794382 12 C 4.325726 5.098813 6.936186 7.343563 6.183693 13 C 3.819320 4.426929 5.988428 6.495538 5.693639 14 C 2.535234 3.130367 4.716929 5.330534 4.694163 15 H 2.731570 3.010106 4.118801 4.850182 4.662524 16 H 4.686571 5.146899 6.417214 6.931777 6.343044 17 H 5.412327 6.153090 7.933862 8.300455 7.110908 18 H 4.686410 5.623846 7.763355 8.062398 6.499088 19 H 2.730414 3.766515 6.002108 6.360130 4.871913 20 H 1.096210 2.117116 4.143582 4.717224 3.823322 21 H 1.094144 2.036683 3.533378 4.471231 4.296242 6 7 8 9 10 6 N 0.000000 7 H 3.301208 0.000000 8 H 3.333450 3.264178 0.000000 9 C 3.057380 6.026240 4.524705 0.000000 10 C 3.772250 6.982084 5.814793 1.398442 0.000000 11 C 4.865828 7.966304 6.909367 2.429363 1.398607 12 C 5.316125 8.110142 6.955495 2.808656 2.420016 13 C 4.833154 7.301899 5.918024 2.428550 2.789188 14 C 3.736699 6.220601 4.600572 1.402792 2.413765 15 H 3.792699 5.765588 3.876110 2.157072 3.398922 16 H 5.577968 7.699393 6.298036 3.411154 3.875899 17 H 6.309958 9.022529 7.962517 3.895257 3.406146 18 H 5.624176 8.790365 7.890423 3.410214 2.155208 19 H 3.859608 7.155751 6.130684 2.154443 1.087545 20 H 2.706484 5.635894 4.142774 2.162521 2.625368 21 H 3.201240 5.520092 3.135931 2.159722 3.288771 11 12 13 14 15 11 C 0.000000 12 C 1.395081 0.000000 13 C 2.416633 1.399364 0.000000 14 C 2.790394 2.420558 1.394068 0.000000 15 H 3.877819 3.405792 2.154146 1.087428 0.000000 16 H 3.402226 2.158977 1.086718 2.152412 2.478281 17 H 2.156885 1.086603 2.159407 3.404924 4.302671 18 H 1.086658 2.156966 3.404044 3.877035 4.964459 19 H 2.156578 3.403762 3.876730 3.400481 4.298410 20 H 4.020256 4.823341 4.588119 3.436220 3.785756 21 H 4.482148 4.822231 4.134129 2.801597 2.702402 16 17 18 19 20 16 H 0.000000 17 H 2.487757 0.000000 18 H 4.303693 2.488432 0.000000 19 H 4.963443 4.302452 2.478241 0.000000 20 H 5.546128 5.889929 4.692946 2.366880 0.000000 21 H 4.870224 5.888535 5.388254 3.550486 1.763979 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270078 0.419002 -1.351678 2 7 0 1.470045 0.171061 -0.534031 3 6 0 3.370077 -1.005216 -0.466180 4 6 0 3.900962 -0.539793 0.545311 5 7 0 2.561581 0.959379 1.295746 6 7 0 1.716582 0.861265 0.484608 7 1 0 4.649214 -0.416882 1.299460 8 1 0 3.106630 -1.555913 -1.342112 9 6 0 -1.033131 0.126720 -0.632126 10 6 0 -1.945803 1.153502 -0.370614 11 6 0 -3.145550 0.886215 0.296668 12 6 0 -3.439613 -0.412778 0.711872 13 6 0 -2.530516 -1.445404 0.456047 14 6 0 -1.336881 -1.176815 -0.212177 15 1 0 -0.631127 -1.980652 -0.407768 16 1 0 -2.755702 -2.459599 0.774884 17 1 0 -4.370699 -0.623124 1.231044 18 1 0 -3.845575 1.694162 0.491637 19 1 0 -1.719675 2.168010 -0.690606 20 1 0 0.279331 1.446818 -1.732708 21 1 0 0.392398 -0.247357 -2.210838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2619546 0.4736345 0.4548801 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 608.1635788459 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999859 0.016773 0.000333 0.001009 Ang= 1.93 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9969987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1795. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1816 993. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1795. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-14 for 1682 1644. Error on total polarization charges = 0.00833 SCF Done: E(RB3LYP) = -512.451131373 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000230684 -0.000129178 0.000246052 2 7 -0.000338477 0.000423265 0.000035864 3 6 -0.001208888 0.000370298 -0.000014331 4 6 0.001380218 -0.000720066 -0.000469298 5 7 -0.000212295 0.000267036 0.000438195 6 7 0.000334444 -0.000512790 -0.000039101 7 1 -0.000538384 0.000398584 -0.000102842 8 1 0.000333054 -0.000013043 0.000183050 9 6 0.000091150 -0.000582870 0.000077368 10 6 -0.000369031 0.000184185 -0.000148330 11 6 0.000307003 0.000323099 0.000148174 12 6 0.000085016 -0.000422500 0.000033444 13 6 -0.000345701 0.000165363 -0.000170912 14 6 0.000260422 0.000289699 0.000084387 15 1 -0.000031106 -0.000024675 -0.000033897 16 1 0.000052677 -0.000019765 0.000036925 17 1 0.000000492 0.000037831 0.000003301 18 1 -0.000010124 -0.000010635 -0.000021748 19 1 0.000019119 0.000005717 -0.000009805 20 1 -0.000060954 -0.000010559 -0.000134612 21 1 0.000020683 -0.000018996 -0.000141884 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380218 RMS 0.000340351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000707244 RMS 0.000159809 Search for a saddle point. Step number 20 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03108 0.00036 0.00367 0.01057 0.01489 Eigenvalues --- 0.01632 0.01832 0.02097 0.02114 0.02126 Eigenvalues --- 0.02129 0.02132 0.02137 0.02139 0.02142 Eigenvalues --- 0.02693 0.03006 0.04993 0.06551 0.10250 Eigenvalues --- 0.13516 0.13782 0.15650 0.15832 0.15997 Eigenvalues --- 0.15998 0.15999 0.16001 0.16009 0.22000 Eigenvalues --- 0.22001 0.22417 0.22702 0.23611 0.24501 Eigenvalues --- 0.25084 0.26223 0.31266 0.34193 0.34205 Eigenvalues --- 0.35115 0.35135 0.35205 0.35205 0.35217 Eigenvalues --- 0.36172 0.36466 0.36468 0.41814 0.41871 Eigenvalues --- 0.45655 0.45830 0.46128 0.46323 0.64760 Eigenvalues --- 0.70142 0.86797 Eigenvectors required to have negative eigenvalues: R5 R9 A17 D1 D5 1 0.67384 0.63215 0.20192 -0.09896 -0.09808 A12 D3 A16 D14 A9 1 0.09806 -0.09611 -0.08093 0.07385 -0.07318 RFO step: Lambda0=1.620070262D-08 Lambda=-4.49988835D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06990179 RMS(Int)= 0.00123140 Iteration 2 RMS(Cart)= 0.00221514 RMS(Int)= 0.00011665 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00011664 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78370 -0.00005 0.00000 0.00110 0.00110 2.78480 R2 2.86687 -0.00004 0.00000 -0.00178 -0.00178 2.86509 R3 2.07154 -0.00001 0.00000 0.00003 0.00003 2.07156 R4 2.06763 0.00009 0.00000 0.00004 0.00004 2.06767 R5 4.22486 -0.00021 0.00000 0.00992 0.01003 4.23489 R6 2.37143 -0.00013 0.00000 -0.00008 -0.00001 2.37142 R7 2.33101 -0.00066 0.00000 -0.00322 -0.00327 2.32775 R8 2.01761 0.00004 0.00000 0.00020 0.00020 2.01781 R9 4.05504 0.00005 0.00000 -0.01583 -0.01596 4.03908 R10 2.02097 -0.00005 0.00000 -0.00050 -0.00050 2.02047 R11 2.22121 0.00020 0.00000 0.00214 0.00213 2.22333 R12 2.64267 0.00027 0.00000 0.00236 0.00236 2.64503 R13 2.65089 -0.00027 0.00000 -0.00202 -0.00202 2.64888 R14 2.64298 -0.00028 0.00000 -0.00205 -0.00205 2.64094 R15 2.05516 0.00001 0.00000 0.00009 0.00009 2.05525 R16 2.63632 0.00024 0.00000 0.00190 0.00190 2.63822 R17 2.05349 0.00000 0.00000 0.00003 0.00003 2.05351 R18 2.64442 -0.00021 0.00000 -0.00156 -0.00156 2.64286 R19 2.05338 -0.00001 0.00000 -0.00009 -0.00009 2.05330 R20 2.63441 0.00017 0.00000 0.00133 0.00133 2.63574 R21 2.05360 0.00000 0.00000 -0.00004 -0.00004 2.05356 R22 2.05494 -0.00001 0.00000 0.00025 0.00025 2.05520 A1 1.98676 0.00007 0.00000 -0.00064 -0.00064 1.98612 A2 1.92183 0.00007 0.00000 0.00023 0.00023 1.92206 A3 1.81551 0.00008 0.00000 0.00226 0.00226 1.81777 A4 1.93131 -0.00013 0.00000 -0.00230 -0.00230 1.92901 A5 1.92958 -0.00008 0.00000 0.00010 0.00010 1.92968 A6 1.87250 -0.00001 0.00000 0.00071 0.00070 1.87320 A7 2.49427 -0.00030 0.00000 0.00650 0.00574 2.50001 A8 2.11533 0.00048 0.00000 0.00489 0.00413 2.11946 A9 1.66873 -0.00018 0.00000 -0.00545 -0.00576 1.66297 A10 1.76413 0.00018 0.00000 -0.00139 -0.00127 1.76286 A11 1.60758 0.00020 0.00000 0.00472 0.00466 1.61224 A12 2.91109 -0.00038 0.00000 -0.00319 -0.00325 2.90783 A13 1.85640 0.00006 0.00000 0.00322 0.00314 1.85955 A14 2.74590 0.00065 0.00000 0.01601 0.01604 2.76194 A15 1.68082 -0.00071 0.00000 -0.01923 -0.01919 1.66164 A16 1.72042 -0.00028 0.00000 0.00329 0.00321 1.72363 A17 2.41479 0.00023 0.00000 0.00072 0.00094 2.41573 A18 2.10350 -0.00021 0.00000 -0.00135 -0.00136 2.10215 A19 2.10253 0.00017 0.00000 0.00109 0.00108 2.10361 A20 2.07714 0.00003 0.00000 0.00023 0.00023 2.07737 A21 2.10452 -0.00001 0.00000 -0.00006 -0.00006 2.10446 A22 2.08771 -0.00000 0.00000 -0.00029 -0.00030 2.08742 A23 2.09095 0.00001 0.00000 0.00035 0.00035 2.09130 A24 2.09527 -0.00002 0.00000 -0.00036 -0.00036 2.09491 A25 2.08991 0.00003 0.00000 0.00079 0.00079 2.09071 A26 2.09800 -0.00001 0.00000 -0.00043 -0.00043 2.09757 A27 2.08950 0.00001 0.00000 0.00036 0.00036 2.08985 A28 2.09794 -0.00004 0.00000 -0.00086 -0.00086 2.09708 A29 2.09575 0.00003 0.00000 0.00050 0.00050 2.09625 A30 2.09636 0.00002 0.00000 -0.00006 -0.00006 2.09630 A31 2.09488 0.00006 0.00000 0.00139 0.00139 2.09628 A32 2.09193 -0.00008 0.00000 -0.00134 -0.00134 2.09059 A33 2.10358 -0.00002 0.00000 -0.00011 -0.00011 2.10347 A34 2.08579 0.00006 0.00000 0.00172 0.00171 2.08750 A35 2.09381 -0.00003 0.00000 -0.00159 -0.00160 2.09222 D1 2.12854 0.00001 0.00000 -0.04713 -0.04719 2.08136 D2 -1.15003 0.00001 0.00000 0.03591 0.03597 -1.11406 D3 -1.97436 -0.00005 0.00000 -0.05048 -0.05053 -2.02490 D4 1.03025 -0.00004 0.00000 0.03257 0.03262 1.06287 D5 0.02724 0.00002 0.00000 -0.04839 -0.04845 -0.02120 D6 3.03185 0.00002 0.00000 0.03465 0.03471 3.06656 D7 2.02569 -0.00002 0.00000 -0.10384 -0.10384 1.92184 D8 -1.10933 -0.00005 0.00000 -0.09827 -0.09827 -1.20760 D9 -0.14952 -0.00007 0.00000 -0.10184 -0.10184 -0.25136 D10 2.99864 -0.00010 0.00000 -0.09626 -0.09627 2.90238 D11 -2.22158 0.00007 0.00000 -0.10132 -0.10132 -2.32290 D12 0.92659 0.00004 0.00000 -0.09575 -0.09575 0.83084 D13 3.04343 0.00001 0.00000 0.05925 0.05921 3.10264 D14 -0.11157 0.00000 0.00000 0.06160 0.06159 -0.04998 D15 0.01947 -0.00003 0.00000 -0.01237 -0.01231 0.00716 D16 -3.13552 -0.00003 0.00000 -0.01002 -0.00994 3.13773 D17 -3.08565 0.00006 0.00000 -0.03265 -0.03247 -3.11812 D18 -0.02690 0.00003 0.00000 0.01813 0.01803 -0.00887 D19 -0.01060 0.00002 0.00000 0.00630 0.00630 -0.00430 D20 -3.13457 0.00001 0.00000 0.00729 0.00728 -3.12729 D21 -3.09354 -0.00006 0.00000 -0.00480 -0.00479 -3.09833 D22 0.06568 -0.00006 0.00000 -0.00381 -0.00381 0.06187 D23 0.00238 -0.00000 0.00000 -0.00060 -0.00063 0.00174 D24 3.13713 0.00001 0.00000 -0.00071 -0.00072 3.13641 D25 0.02159 -0.00002 0.00000 -0.01491 -0.01487 0.00672 D26 -3.13780 -0.00002 0.00000 0.00735 0.00735 -3.13045 D27 0.00503 -0.00001 0.00000 0.01043 0.01043 0.01546 D28 -0.00268 0.00000 0.00000 0.00186 0.00186 -0.00082 D29 3.14015 0.00001 0.00000 0.00494 0.00494 -3.13810 D30 3.13502 0.00002 0.00000 -0.00747 -0.00747 3.12755 D31 -0.00218 0.00001 0.00000 -0.01159 -0.01160 -0.01378 D32 -0.00010 -0.00000 0.00000 -0.00198 -0.00198 -0.00207 D33 -3.13730 -0.00002 0.00000 -0.00610 -0.00610 3.13978 D34 0.00354 -0.00000 0.00000 -0.00046 -0.00046 0.00308 D35 -3.14017 0.00001 0.00000 0.00245 0.00245 -3.13772 D36 -3.13929 -0.00001 0.00000 -0.00354 -0.00354 3.14035 D37 0.00018 -0.00000 0.00000 -0.00063 -0.00064 -0.00045 D38 -0.00158 0.00000 0.00000 -0.00086 -0.00086 -0.00244 D39 3.14092 0.00000 0.00000 0.00083 0.00083 -3.14144 D40 -3.14105 -0.00001 0.00000 -0.00378 -0.00378 3.13836 D41 0.00145 -0.00001 0.00000 -0.00210 -0.00210 -0.00064 D42 -0.00118 -0.00000 0.00000 0.00075 0.00075 -0.00043 D43 -3.13873 0.00000 0.00000 0.00216 0.00216 -3.13657 D44 3.13951 -0.00000 0.00000 -0.00094 -0.00094 3.13857 D45 0.00196 0.00000 0.00000 0.00048 0.00048 0.00243 D46 0.00202 0.00000 0.00000 0.00068 0.00068 0.00271 D47 3.13921 0.00002 0.00000 0.00484 0.00483 -3.13915 D48 3.13958 -0.00000 0.00000 -0.00072 -0.00072 3.13886 D49 -0.00642 0.00001 0.00000 0.00343 0.00342 -0.00300 Item Value Threshold Converged? Maximum Force 0.000707 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.277720 0.001800 NO RMS Displacement 0.070455 0.001200 NO Predicted change in Energy=-2.436100D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001001 0.638640 -0.056924 2 7 0 0.129996 0.269934 1.363833 3 6 0 1.295422 -1.011019 2.786176 4 6 0 0.786902 -0.691017 3.861498 5 7 0 -0.708352 0.770100 3.416774 6 7 0 -0.575899 0.812070 2.248470 7 1 0 0.622478 -0.679623 4.917907 8 1 0 1.867012 -1.445789 1.995979 9 6 0 -1.357128 0.312229 -0.651108 10 6 0 -2.246613 1.337196 -0.993738 11 6 0 -3.502557 1.039060 -1.529272 12 6 0 -3.881526 -0.290482 -1.723574 13 6 0 -2.998731 -1.320357 -1.383072 14 6 0 -1.744532 -1.019840 -0.851969 15 1 0 -1.060147 -1.823654 -0.590641 16 1 0 -3.285725 -2.357233 -1.536154 17 1 0 -4.857463 -0.524574 -2.139933 18 1 0 -4.181655 1.844997 -1.794130 19 1 0 -1.954391 2.374164 -0.844878 20 1 0 0.233159 1.700737 -0.194125 21 1 0 0.785473 0.064461 -0.555895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.473654 0.000000 3 C 3.533456 2.241008 0.000000 4 C 4.212222 2.755591 1.231791 0.000000 5 N 3.547423 2.273227 2.754115 2.137388 0.000000 6 N 2.382315 1.254903 2.667325 2.591979 1.176538 7 H 5.184157 3.711554 2.259856 1.069189 2.475117 8 H 3.471129 2.522011 1.067780 2.283962 3.682571 9 C 1.516140 2.504659 4.538935 5.095781 4.144662 10 C 2.531476 3.513611 5.687520 6.073646 4.705366 11 C 3.819559 4.707128 6.771006 7.103029 5.687116 12 C 4.324287 5.092981 6.903464 7.290245 6.133274 13 C 3.818733 4.456843 5.993169 6.498661 5.714400 14 C 2.534276 3.176028 4.741045 5.360322 4.743388 15 H 2.733045 3.101535 4.196663 4.951363 4.786512 16 H 4.685380 5.194139 6.440632 6.963994 6.399575 17 H 5.410842 6.146736 7.896909 8.240372 7.054665 18 H 4.685194 5.571704 7.689890 7.943806 6.353956 19 H 2.729221 3.694707 5.933406 6.249800 4.720945 20 H 1.096223 2.117799 4.167040 4.740801 3.845923 21 H 1.094164 2.038927 3.547696 4.481530 4.302504 6 7 8 9 10 6 N 0.000000 7 H 3.284379 0.000000 8 H 3.336090 3.267038 0.000000 9 C 3.044292 5.993041 4.526896 0.000000 10 C 3.684964 6.873630 5.797011 1.399691 0.000000 11 C 4.784160 7.844482 6.887245 2.429469 1.397525 12 C 5.283930 8.034099 6.943738 2.808207 2.419697 13 C 4.858545 7.295617 5.925300 2.428161 2.789239 14 C 3.786069 6.245795 4.619036 1.401725 2.414084 15 H 3.904112 5.872319 3.924493 2.157278 3.400171 16 H 5.631253 7.729381 6.313271 3.410105 3.875922 17 H 6.275069 8.936828 7.948143 3.894763 3.405361 18 H 5.514619 8.631618 7.860062 3.410839 2.154733 19 H 3.729502 7.012529 6.104559 2.155423 1.087592 20 H 2.722237 5.652482 4.167333 2.160047 2.630744 21 H 3.205731 5.526548 3.156366 2.158980 3.317394 11 12 13 14 15 11 C 0.000000 12 C 1.396085 0.000000 13 C 2.417037 1.398539 0.000000 14 C 2.790781 2.420413 1.394774 0.000000 15 H 3.878341 3.405045 2.153918 1.087563 0.000000 16 H 3.403215 2.159065 1.086697 2.152209 2.476267 17 H 2.157227 1.086558 2.158933 3.405066 4.302037 18 H 1.086673 2.157621 3.404078 3.877438 4.964997 19 H 2.155856 3.403865 3.876827 3.400494 4.299534 20 H 4.021941 4.820249 4.581018 3.427180 3.775076 21 H 4.503832 4.823933 4.113653 2.768446 2.640549 16 17 18 19 20 16 H 0.000000 17 H 2.488684 0.000000 18 H 4.304414 2.488205 0.000000 19 H 4.963510 4.302055 2.478265 0.000000 20 H 5.536308 5.886647 4.698021 2.379571 0.000000 21 H 4.837371 5.890574 5.419953 3.595149 1.764463 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271244 0.244267 -1.417074 2 7 0 1.475001 0.115193 -0.576857 3 6 0 3.357866 -1.069881 -0.307529 4 6 0 3.868503 -0.485772 0.649224 5 7 0 2.536486 1.100950 1.175027 6 7 0 1.705759 0.913891 0.363150 7 1 0 4.590049 -0.261362 1.405647 8 1 0 3.113203 -1.725544 -1.114002 9 6 0 -1.027357 0.047099 -0.659816 10 6 0 -1.886191 1.128409 -0.431102 11 6 0 -3.077488 0.952446 0.278068 12 6 0 -3.418624 -0.309253 0.768777 13 6 0 -2.565454 -1.394594 0.545068 14 6 0 -1.378787 -1.216812 -0.165996 15 1 0 -0.719242 -2.063932 -0.339721 16 1 0 -2.827369 -2.380248 0.920297 17 1 0 -4.344414 -0.448377 1.320289 18 1 0 -3.736565 1.800129 0.445130 19 1 0 -1.624311 2.112545 -0.812877 20 1 0 0.272717 1.211980 -1.932085 21 1 0 0.392937 -0.530889 -2.179648 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2155390 0.4793534 0.4589881 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 608.6594569640 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998798 0.048893 0.000818 0.003336 Ang= 5.62 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9828300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1789. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1023 421. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1789. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-12 for 1003 982. Error on total polarization charges = 0.00827 SCF Done: E(RB3LYP) = -512.451143584 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000056967 0.000022412 -0.000002426 2 7 -0.000376358 0.000212871 0.001039244 3 6 0.000316075 -0.000618766 -0.002106990 4 6 0.000108985 0.000058664 0.001992725 5 7 -0.000317339 0.000492972 -0.001721663 6 7 0.000386689 -0.000089361 0.000362529 7 1 -0.000071999 -0.000078931 -0.000020816 8 1 0.000186439 0.000114454 0.000148409 9 6 -0.000151187 0.000135855 -0.000182913 10 6 0.000245450 -0.000129104 0.000027631 11 6 -0.000140820 -0.000208172 -0.000074293 12 6 -0.000023650 0.000139473 -0.000001761 13 6 0.000039918 -0.000045867 -0.000029607 14 6 -0.000128466 -0.000181919 -0.000089952 15 1 0.000000992 0.000107481 0.000119427 16 1 -0.000076411 0.000010299 -0.000026033 17 1 -0.000014419 -0.000008748 -0.000015462 18 1 -0.000014285 -0.000023453 0.000021855 19 1 0.000019866 -0.000025723 0.000082144 20 1 0.000142114 0.000066943 0.000234595 21 1 -0.000074630 0.000048620 0.000243356 ------------------------------------------------------------------- Cartesian Forces: Max 0.002106990 RMS 0.000477261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001657348 RMS 0.000280144 Search for a saddle point. Step number 21 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03116 0.00062 0.00368 0.01056 0.01490 Eigenvalues --- 0.01631 0.01831 0.02098 0.02114 0.02126 Eigenvalues --- 0.02130 0.02132 0.02137 0.02139 0.02142 Eigenvalues --- 0.02693 0.02999 0.04994 0.06551 0.10252 Eigenvalues --- 0.13516 0.13791 0.15655 0.15836 0.15997 Eigenvalues --- 0.15999 0.16000 0.16001 0.16009 0.22000 Eigenvalues --- 0.22001 0.22421 0.22705 0.23611 0.24681 Eigenvalues --- 0.25081 0.26239 0.31266 0.34193 0.34205 Eigenvalues --- 0.35115 0.35135 0.35205 0.35205 0.35217 Eigenvalues --- 0.36171 0.36466 0.36468 0.41814 0.41871 Eigenvalues --- 0.45657 0.45830 0.46129 0.46323 0.64786 Eigenvalues --- 0.70133 0.86810 Eigenvectors required to have negative eigenvalues: R5 R9 A17 D1 D5 1 0.67493 0.62996 0.20240 -0.10565 -0.10486 D3 A12 D14 A16 D13 1 -0.10280 0.09754 0.08129 -0.08037 0.08006 RFO step: Lambda0=3.513814905D-06 Lambda=-3.22712273D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02918329 RMS(Int)= 0.00021382 Iteration 2 RMS(Cart)= 0.00038053 RMS(Int)= 0.00002581 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78480 -0.00030 0.00000 -0.00075 -0.00075 2.78405 R2 2.86509 0.00033 0.00000 0.00139 0.00139 2.86648 R3 2.07156 0.00007 0.00000 0.00005 0.00005 2.07161 R4 2.06767 -0.00019 0.00000 -0.00022 -0.00022 2.06746 R5 4.23489 -0.00022 0.00000 -0.01020 -0.01018 4.22471 R6 2.37142 -0.00102 0.00000 -0.00075 -0.00073 2.37069 R7 2.32775 0.00166 0.00000 0.00293 0.00292 2.33067 R8 2.01781 -0.00005 0.00000 -0.00008 -0.00008 2.01773 R9 4.03908 0.00078 0.00000 0.00509 0.00506 4.04414 R10 2.02047 -0.00001 0.00000 0.00015 0.00015 2.02063 R11 2.22333 -0.00130 0.00000 -0.00131 -0.00131 2.22202 R12 2.64503 -0.00024 0.00000 -0.00107 -0.00107 2.64396 R13 2.64888 0.00018 0.00000 0.00090 0.00090 2.64978 R14 2.64094 0.00020 0.00000 0.00089 0.00089 2.64183 R15 2.05525 -0.00001 0.00000 -0.00004 -0.00004 2.05521 R16 2.63822 -0.00014 0.00000 -0.00079 -0.00079 2.63743 R17 2.05351 -0.00001 0.00000 -0.00003 -0.00003 2.05349 R18 2.64286 -0.00000 0.00000 0.00048 0.00048 2.64333 R19 2.05330 0.00002 0.00000 0.00006 0.00006 2.05336 R20 2.63574 0.00009 0.00000 -0.00031 -0.00031 2.63543 R21 2.05356 0.00001 0.00000 0.00004 0.00004 2.05360 R22 2.05520 -0.00005 0.00000 -0.00023 -0.00023 2.05496 A1 1.98612 0.00029 0.00000 0.00114 0.00114 1.98726 A2 1.92206 -0.00030 0.00000 -0.00105 -0.00105 1.92101 A3 1.81777 -0.00021 0.00000 -0.00148 -0.00148 1.81628 A4 1.92901 0.00017 0.00000 0.00179 0.00179 1.93080 A5 1.92968 -0.00004 0.00000 -0.00036 -0.00036 1.92933 A6 1.87320 0.00005 0.00000 -0.00032 -0.00033 1.87287 A7 2.50001 -0.00022 0.00000 -0.00370 -0.00386 2.49615 A8 2.11946 -0.00036 0.00000 -0.00154 -0.00170 2.11776 A9 1.66297 0.00058 0.00000 0.00417 0.00410 1.66707 A10 1.76286 -0.00040 0.00000 0.00073 0.00075 1.76361 A11 1.61224 0.00032 0.00000 0.00004 0.00003 1.61226 A12 2.90783 0.00008 0.00000 -0.00081 -0.00082 2.90701 A13 1.85955 -0.00056 0.00000 -0.00201 -0.00203 1.85751 A14 2.76194 0.00028 0.00000 -0.00505 -0.00504 2.75690 A15 1.66164 0.00028 0.00000 0.00706 0.00707 1.66870 A16 1.72363 0.00026 0.00000 -0.00110 -0.00112 1.72251 A17 2.41573 0.00012 0.00000 -0.00185 -0.00181 2.41392 A18 2.10215 0.00002 0.00000 0.00043 0.00043 2.10258 A19 2.10361 0.00007 0.00000 -0.00012 -0.00012 2.10349 A20 2.07737 -0.00009 0.00000 -0.00029 -0.00029 2.07707 A21 2.10446 0.00003 0.00000 0.00009 0.00009 2.10455 A22 2.08742 -0.00007 0.00000 -0.00013 -0.00014 2.08728 A23 2.09130 0.00004 0.00000 0.00005 0.00005 2.09135 A24 2.09491 0.00007 0.00000 0.00027 0.00027 2.09518 A25 2.09071 -0.00001 0.00000 -0.00025 -0.00025 2.09046 A26 2.09757 -0.00005 0.00000 -0.00003 -0.00003 2.09754 A27 2.08985 -0.00003 0.00000 -0.00023 -0.00023 2.08962 A28 2.09708 0.00002 0.00000 0.00033 0.00033 2.09741 A29 2.09625 0.00001 0.00000 -0.00009 -0.00009 2.09616 A30 2.09630 -0.00003 0.00000 -0.00002 -0.00002 2.09628 A31 2.09628 -0.00007 0.00000 -0.00071 -0.00071 2.09557 A32 2.09059 0.00010 0.00000 0.00074 0.00074 2.09133 A33 2.10347 0.00006 0.00000 0.00019 0.00019 2.10366 A34 2.08750 -0.00014 0.00000 -0.00115 -0.00115 2.08635 A35 2.09222 0.00008 0.00000 0.00096 0.00096 2.09317 D1 2.08136 -0.00011 0.00000 0.01889 0.01888 2.10023 D2 -1.11406 -0.00015 0.00000 -0.01973 -0.01971 -1.13377 D3 -2.02490 0.00010 0.00000 0.02130 0.02128 -2.00361 D4 1.06287 0.00006 0.00000 -0.01732 -0.01731 1.04556 D5 -0.02120 -0.00008 0.00000 0.01968 0.01967 -0.00154 D6 3.06656 -0.00013 0.00000 -0.01894 -0.01892 3.04764 D7 1.92184 0.00002 0.00000 0.04194 0.04194 1.96378 D8 -1.20760 0.00003 0.00000 0.03996 0.03996 -1.16764 D9 -0.25136 0.00006 0.00000 0.04105 0.04105 -0.21031 D10 2.90238 0.00007 0.00000 0.03908 0.03908 2.94145 D11 -2.32290 -0.00008 0.00000 0.04055 0.04055 -2.28235 D12 0.83084 -0.00007 0.00000 0.03857 0.03857 0.86941 D13 3.10264 -0.00001 0.00000 -0.02596 -0.02596 3.07668 D14 -0.04998 -0.00000 0.00000 -0.02679 -0.02679 -0.07676 D15 0.00716 0.00004 0.00000 0.00718 0.00720 0.01436 D16 3.13773 0.00005 0.00000 0.00635 0.00637 -3.13909 D17 -3.11812 -0.00001 0.00000 0.01416 0.01423 -3.10389 D18 -0.00887 -0.00005 0.00000 -0.00920 -0.00923 -0.01809 D19 -0.00430 -0.00002 0.00000 -0.00418 -0.00418 -0.00848 D20 -3.12729 -0.00003 0.00000 -0.00334 -0.00335 -3.13064 D21 -3.09833 -0.00004 0.00000 -0.00078 -0.00078 -3.09910 D22 0.06187 -0.00005 0.00000 0.00006 0.00005 0.06192 D23 0.00174 0.00001 0.00000 0.00147 0.00145 0.00319 D24 3.13641 0.00002 0.00000 0.00106 0.00105 3.13746 D25 0.00672 0.00003 0.00000 0.00710 0.00711 0.01383 D26 -3.13045 -0.00001 0.00000 -0.00322 -0.00322 -3.13367 D27 0.01546 -0.00004 0.00000 -0.00507 -0.00507 0.01039 D28 -0.00082 -0.00002 0.00000 -0.00127 -0.00127 -0.00209 D29 -3.13810 -0.00005 0.00000 -0.00312 -0.00312 -3.14122 D30 3.12755 0.00003 0.00000 0.00373 0.00373 3.13128 D31 -0.01378 0.00005 0.00000 0.00560 0.00560 -0.00819 D32 -0.00207 0.00004 0.00000 0.00178 0.00178 -0.00029 D33 3.13978 0.00006 0.00000 0.00365 0.00365 -3.13976 D34 0.00308 -0.00001 0.00000 -0.00011 -0.00011 0.00297 D35 -3.13772 -0.00002 0.00000 -0.00131 -0.00131 -3.13903 D36 3.14035 0.00002 0.00000 0.00174 0.00174 -3.14110 D37 -0.00045 0.00001 0.00000 0.00054 0.00054 0.00009 D38 -0.00244 0.00002 0.00000 0.00101 0.00101 -0.00143 D39 -3.14144 0.00000 0.00000 -0.00015 -0.00015 -3.14159 D40 3.13836 0.00003 0.00000 0.00221 0.00221 3.14057 D41 -0.00064 0.00001 0.00000 0.00105 0.00105 0.00041 D42 -0.00043 -0.00001 0.00000 -0.00051 -0.00051 -0.00094 D43 -3.13657 -0.00003 0.00000 -0.00153 -0.00153 -3.13810 D44 3.13857 0.00001 0.00000 0.00066 0.00065 3.13922 D45 0.00243 -0.00001 0.00000 -0.00037 -0.00037 0.00207 D46 0.00271 -0.00002 0.00000 -0.00090 -0.00090 0.00181 D47 -3.13915 -0.00005 0.00000 -0.00277 -0.00277 3.14127 D48 3.13886 -0.00000 0.00000 0.00012 0.00012 3.13897 D49 -0.00300 -0.00003 0.00000 -0.00176 -0.00176 -0.00476 Item Value Threshold Converged? Maximum Force 0.001657 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.115476 0.001800 NO RMS Displacement 0.029138 0.001200 NO Predicted change in Energy=-1.460956D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015133 0.649934 -0.040333 2 7 0 0.117309 0.260135 1.374233 3 6 0 1.311896 -1.011651 2.771920 4 6 0 0.811274 -0.705237 3.856633 5 7 0 -0.702951 0.747263 3.435618 6 7 0 -0.581790 0.796693 2.267078 7 1 0 0.662153 -0.707788 4.915450 8 1 0 1.879568 -1.434666 1.972627 9 6 0 -1.366913 0.319381 -0.643931 10 6 0 -2.245624 1.341605 -1.018728 11 6 0 -3.495862 1.039547 -1.566501 12 6 0 -3.879379 -0.291020 -1.740852 13 6 0 -3.007393 -1.318884 -1.367017 14 6 0 -1.759629 -1.014683 -0.823433 15 1 0 -1.084135 -1.816048 -0.533526 16 1 0 -3.299039 -2.356823 -1.503333 17 1 0 -4.850639 -0.528152 -2.166409 18 1 0 -4.167076 1.843865 -1.855237 19 1 0 -1.950599 2.379690 -0.884026 20 1 0 0.210700 1.716038 -0.159423 21 1 0 0.777985 0.090801 -0.545584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.473255 0.000000 3 C 3.525710 2.235622 0.000000 4 C 4.207824 2.752425 1.233335 0.000000 5 N 3.544685 2.271438 2.755700 2.140067 0.000000 6 N 2.380500 1.254515 2.666649 2.592895 1.175843 7 H 5.182847 3.711327 2.260358 1.069269 2.484066 8 H 3.462291 2.517137 1.067737 2.285344 3.683824 9 C 1.516874 2.505875 4.540451 5.103863 4.155316 10 C 2.531947 3.532604 5.706379 6.107645 4.751239 11 C 3.820531 4.723389 6.792926 7.141854 5.736460 12 C 4.325454 5.097160 6.916194 7.314755 6.161458 13 C 3.819680 4.446517 5.990112 6.499639 5.713556 14 C 2.535244 3.158765 4.728725 5.348675 4.728693 15 H 2.732594 3.064889 4.161008 4.909172 4.740250 16 H 4.686684 5.176900 6.430241 6.953535 6.385003 17 H 5.412042 6.151264 7.911870 8.268352 7.086092 18 H 4.685934 5.594072 7.719047 7.994208 6.418399 19 H 2.729450 3.724042 5.959111 6.294328 4.783384 20 H 1.096248 2.116713 4.152793 4.727787 3.833745 21 H 1.094050 2.037366 3.536423 4.473734 4.298148 6 7 8 9 10 6 N 0.000000 7 H 3.290096 0.000000 8 H 3.335258 3.266597 0.000000 9 C 3.052576 6.006572 4.523571 0.000000 10 C 3.723143 6.918789 5.802852 1.399124 0.000000 11 C 4.821527 7.896705 6.895100 2.429444 1.397994 12 C 5.302897 8.068802 6.947180 2.808613 2.419934 13 C 4.854469 7.301260 5.920221 2.428567 2.789228 14 C 3.770895 6.236505 4.608481 1.402203 2.413798 15 H 3.862920 5.828302 3.899973 2.156897 3.399301 16 H 5.616414 7.720825 6.304811 3.410828 3.875938 17 H 6.295561 8.976406 7.952928 3.895201 3.405769 18 H 5.562763 8.699114 7.871672 3.410605 2.154992 19 H 3.782720 7.070566 6.113915 2.154810 1.087568 20 H 2.713142 5.642081 4.154238 2.162004 2.629094 21 H 3.202864 5.520331 3.143552 2.159284 3.306144 11 12 13 14 15 11 C 0.000000 12 C 1.395668 0.000000 13 C 2.416731 1.398791 0.000000 14 C 2.790432 2.420471 1.394610 0.000000 15 H 3.877871 3.405398 2.154252 1.087440 0.000000 16 H 3.402654 2.158878 1.086719 2.152531 2.477653 17 H 2.157079 1.086589 2.159129 3.405089 4.302503 18 H 1.086658 2.157218 3.403851 3.877076 4.964515 19 H 2.156291 3.403973 3.876795 3.400280 4.298584 20 H 4.021953 4.822649 4.585320 3.432192 3.780500 21 H 4.495348 4.823431 4.122020 2.781866 2.665278 16 17 18 19 20 16 H 0.000000 17 H 2.488206 0.000000 18 H 4.303848 2.488082 0.000000 19 H 4.963505 4.302357 2.478534 0.000000 20 H 5.541891 5.889102 4.696493 2.374173 0.000000 21 H 4.850801 5.889956 5.407592 3.577531 1.764180 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271875 0.312955 -1.391245 2 7 0 1.473748 0.136722 -0.557625 3 6 0 3.359635 -1.049305 -0.371136 4 6 0 3.881874 -0.510482 0.607665 5 7 0 2.551741 1.049771 1.221054 6 7 0 1.713412 0.897390 0.410750 7 1 0 4.615293 -0.325746 1.363513 8 1 0 3.106545 -1.666292 -1.205003 9 6 0 -1.029795 0.078356 -0.648598 10 6 0 -1.910511 1.138605 -0.408266 11 6 0 -3.106363 0.926868 0.284188 12 6 0 -3.429808 -0.349851 0.745993 13 6 0 -2.553819 -1.414853 0.511409 14 6 0 -1.362864 -1.201343 -0.182115 15 1 0 -0.683826 -2.031316 -0.362604 16 1 0 -2.801676 -2.411859 0.865673 17 1 0 -4.358732 -0.516765 1.284432 18 1 0 -3.781932 1.759332 0.461488 19 1 0 -1.661811 2.135040 -0.766136 20 1 0 0.278231 1.306190 -1.855144 21 1 0 0.394261 -0.421472 -2.192859 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2359814 0.4768146 0.4568900 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 608.4322045262 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999825 -0.018674 -0.000378 -0.001142 Ang= -2.14 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9882675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1791. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1397 223. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1791. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-14 for 1425 1397. Error on total polarization charges = 0.00830 SCF Done: E(RB3LYP) = -512.451155992 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000133743 -0.000081914 0.000032920 2 7 -0.000074667 -0.000003589 0.000226846 3 6 -0.000914466 0.000204646 -0.000216518 4 6 0.000918794 -0.000347080 -0.000156492 5 7 -0.000263685 0.000298588 0.000086988 6 7 0.000065511 -0.000099466 -0.000128524 7 1 -0.000166309 0.000033677 -0.000033518 8 1 0.000264934 0.000007514 0.000155901 9 6 0.000003160 -0.000099772 0.000063138 10 6 -0.000030106 0.000041192 -0.000019077 11 6 0.000041653 0.000039985 -0.000001748 12 6 0.000006598 -0.000032861 0.000019540 13 6 -0.000017949 0.000004905 0.000003568 14 6 0.000037433 0.000046479 -0.000029345 15 1 -0.000001362 -0.000021377 0.000024258 16 1 0.000010634 -0.000002698 0.000007102 17 1 0.000005101 0.000008342 -0.000006910 18 1 -0.000002135 0.000000754 -0.000001448 19 1 0.000002197 -0.000004218 0.000006566 20 1 -0.000035624 0.000005937 -0.000020164 21 1 0.000016544 0.000000955 -0.000013081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000918794 RMS 0.000193072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000402251 RMS 0.000082478 Search for a saddle point. Step number 22 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03111 0.00035 0.00367 0.01057 0.01491 Eigenvalues --- 0.01632 0.01830 0.02098 0.02114 0.02126 Eigenvalues --- 0.02130 0.02132 0.02137 0.02139 0.02142 Eigenvalues --- 0.02694 0.02998 0.04993 0.06551 0.10257 Eigenvalues --- 0.13517 0.13704 0.15653 0.15809 0.15998 Eigenvalues --- 0.15998 0.16000 0.16001 0.16009 0.22000 Eigenvalues --- 0.22001 0.22424 0.22705 0.23614 0.24609 Eigenvalues --- 0.25082 0.26239 0.31269 0.34193 0.34205 Eigenvalues --- 0.35115 0.35135 0.35205 0.35205 0.35217 Eigenvalues --- 0.36169 0.36466 0.36468 0.41814 0.41871 Eigenvalues --- 0.45657 0.45830 0.46129 0.46324 0.64816 Eigenvalues --- 0.70137 0.86810 Eigenvectors required to have negative eigenvalues: R5 R9 A17 D1 D5 1 0.67682 0.62752 0.20205 -0.10542 -0.10480 D3 A12 D14 D13 A16 1 -0.10268 0.09920 0.08169 0.08014 -0.07960 RFO step: Lambda0=2.569581157D-09 Lambda=-1.11518321D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03675720 RMS(Int)= 0.00034137 Iteration 2 RMS(Cart)= 0.00059402 RMS(Int)= 0.00002623 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00002623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78405 -0.00010 0.00000 -0.00106 -0.00106 2.78299 R2 2.86648 -0.00007 0.00000 -0.00027 -0.00027 2.86621 R3 2.07161 0.00000 0.00000 -0.00007 -0.00007 2.07154 R4 2.06746 0.00002 0.00000 0.00047 0.00047 2.06792 R5 4.22471 -0.00031 0.00000 -0.00593 -0.00591 4.21880 R6 2.37069 -0.00007 0.00000 0.00047 0.00049 2.37118 R7 2.33067 -0.00040 0.00000 -0.00182 -0.00183 2.32884 R8 2.01773 0.00002 0.00000 0.00013 0.00013 2.01786 R9 4.04414 0.00034 0.00000 0.01496 0.01493 4.05908 R10 2.02063 -0.00001 0.00000 0.00012 0.00012 2.02074 R11 2.22202 0.00009 0.00000 -0.00020 -0.00020 2.22183 R12 2.64396 0.00003 0.00000 -0.00046 -0.00046 2.64350 R13 2.64978 -0.00005 0.00000 0.00020 0.00020 2.64998 R14 2.64183 -0.00004 0.00000 0.00030 0.00030 2.64212 R15 2.05521 -0.00000 0.00000 -0.00003 -0.00003 2.05518 R16 2.63743 0.00003 0.00000 -0.00034 -0.00034 2.63709 R17 2.05349 0.00000 0.00000 0.00003 0.00003 2.05351 R18 2.64333 0.00000 0.00000 0.00053 0.00053 2.64387 R19 2.05336 -0.00000 0.00000 -0.00003 -0.00003 2.05333 R20 2.63543 -0.00001 0.00000 -0.00062 -0.00062 2.63482 R21 2.05360 -0.00000 0.00000 -0.00001 -0.00001 2.05359 R22 2.05496 0.00002 0.00000 0.00009 0.00009 2.05505 A1 1.98726 -0.00006 0.00000 -0.00081 -0.00081 1.98645 A2 1.92101 0.00004 0.00000 0.00204 0.00204 1.92305 A3 1.81628 0.00002 0.00000 0.00033 0.00033 1.81661 A4 1.93080 -0.00000 0.00000 -0.00067 -0.00067 1.93013 A5 1.92933 0.00001 0.00000 -0.00043 -0.00043 1.92889 A6 1.87287 -0.00000 0.00000 -0.00038 -0.00038 1.87249 A7 2.49615 -0.00025 0.00000 -0.00493 -0.00508 2.49107 A8 2.11776 0.00016 0.00000 0.00061 0.00045 2.11820 A9 1.66707 0.00008 0.00000 0.00251 0.00245 1.66952 A10 1.76361 0.00013 0.00000 0.00234 0.00236 1.76597 A11 1.61226 0.00016 0.00000 -0.00028 -0.00030 1.61197 A12 2.90701 -0.00029 0.00000 -0.00205 -0.00206 2.90495 A13 1.85751 -0.00003 0.00000 -0.00203 -0.00205 1.85547 A14 2.75690 0.00016 0.00000 -0.00310 -0.00309 2.75381 A15 1.66870 -0.00013 0.00000 0.00514 0.00515 1.67385 A16 1.72251 -0.00014 0.00000 -0.00450 -0.00451 1.71800 A17 2.41392 -0.00003 0.00000 0.00161 0.00166 2.41559 A18 2.10258 -0.00004 0.00000 -0.00018 -0.00019 2.10239 A19 2.10349 -0.00000 0.00000 -0.00027 -0.00028 2.10321 A20 2.07707 0.00004 0.00000 0.00050 0.00050 2.07757 A21 2.10455 -0.00002 0.00000 -0.00022 -0.00022 2.10433 A22 2.08728 0.00000 0.00000 0.00035 0.00035 2.08763 A23 2.09135 0.00001 0.00000 -0.00013 -0.00013 2.09123 A24 2.09518 -0.00001 0.00000 -0.00009 -0.00010 2.09509 A25 2.09046 0.00001 0.00000 -0.00022 -0.00022 2.09024 A26 2.09754 0.00000 0.00000 0.00031 0.00031 2.09785 A27 2.08962 0.00001 0.00000 0.00007 0.00007 2.08969 A28 2.09741 -0.00001 0.00000 0.00008 0.00008 2.09748 A29 2.09616 0.00000 0.00000 -0.00015 -0.00015 2.09601 A30 2.09628 -0.00000 0.00000 0.00009 0.00009 2.09637 A31 2.09557 0.00002 0.00000 -0.00002 -0.00002 2.09555 A32 2.09133 -0.00001 0.00000 -0.00007 -0.00007 2.09126 A33 2.10366 -0.00002 0.00000 -0.00034 -0.00034 2.10332 A34 2.08635 0.00002 0.00000 -0.00001 -0.00002 2.08633 A35 2.09317 0.00000 0.00000 0.00036 0.00035 2.09353 D1 2.10023 -0.00002 0.00000 0.02319 0.02318 2.12342 D2 -1.13377 -0.00002 0.00000 -0.01442 -0.01441 -1.14818 D3 -2.00361 -0.00003 0.00000 0.02331 0.02330 -1.98031 D4 1.04556 -0.00004 0.00000 -0.01429 -0.01429 1.03128 D5 -0.00154 -0.00001 0.00000 0.02395 0.02394 0.02240 D6 3.04764 -0.00001 0.00000 -0.01366 -0.01365 3.03399 D7 1.96378 0.00001 0.00000 0.05327 0.05327 2.01705 D8 -1.16764 0.00000 0.00000 0.04892 0.04892 -1.11872 D9 -0.21031 0.00000 0.00000 0.05169 0.05169 -0.15862 D10 2.94145 -0.00001 0.00000 0.04735 0.04735 2.98880 D11 -2.28235 0.00000 0.00000 0.05287 0.05287 -2.22948 D12 0.86941 -0.00001 0.00000 0.04852 0.04852 0.91793 D13 3.07668 -0.00001 0.00000 -0.02970 -0.02968 3.04700 D14 -0.07676 -0.00001 0.00000 -0.02966 -0.02964 -0.10640 D15 0.01436 -0.00001 0.00000 0.00252 0.00252 0.01688 D16 -3.13909 -0.00002 0.00000 0.00256 0.00256 -3.13652 D17 -3.10389 0.00004 0.00000 0.01752 0.01762 -3.08627 D18 -0.01809 0.00002 0.00000 -0.00552 -0.00556 -0.02365 D19 -0.00848 0.00001 0.00000 -0.00059 -0.00058 -0.00906 D20 -3.13064 -0.00001 0.00000 -0.00264 -0.00265 -3.13328 D21 -3.09910 -0.00004 0.00000 -0.00121 -0.00120 -3.10030 D22 0.06192 -0.00006 0.00000 -0.00326 -0.00326 0.05866 D23 0.00319 -0.00001 0.00000 -0.00140 -0.00141 0.00178 D24 3.13746 0.00000 0.00000 -0.00068 -0.00069 3.13677 D25 0.01383 -0.00001 0.00000 0.00525 0.00528 0.01910 D26 -3.13367 -0.00001 0.00000 -0.00470 -0.00470 -3.13837 D27 0.01039 -0.00001 0.00000 -0.00519 -0.00519 0.00520 D28 -0.00209 -0.00000 0.00000 -0.00043 -0.00042 -0.00252 D29 -3.14122 -0.00000 0.00000 -0.00091 -0.00091 3.14105 D30 3.13128 0.00001 0.00000 0.00382 0.00382 3.13509 D31 -0.00819 0.00002 0.00000 0.00580 0.00580 -0.00239 D32 -0.00029 -0.00000 0.00000 -0.00046 -0.00046 -0.00076 D33 -3.13976 0.00001 0.00000 0.00152 0.00152 -3.13824 D34 0.00297 0.00001 0.00000 0.00090 0.00090 0.00387 D35 -3.13903 0.00000 0.00000 -0.00049 -0.00049 -3.13952 D36 -3.14110 0.00000 0.00000 0.00140 0.00140 -3.13971 D37 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D38 -0.00143 -0.00000 0.00000 -0.00049 -0.00049 -0.00192 D39 -3.14159 0.00000 0.00000 -0.00038 -0.00038 3.14121 D40 3.14057 0.00000 0.00000 0.00091 0.00091 3.14148 D41 0.00041 0.00000 0.00000 0.00102 0.00102 0.00143 D42 -0.00094 -0.00000 0.00000 -0.00039 -0.00039 -0.00134 D43 -3.13810 -0.00000 0.00000 -0.00024 -0.00024 -3.13833 D44 3.13922 -0.00001 0.00000 -0.00050 -0.00050 3.13872 D45 0.00207 -0.00000 0.00000 -0.00035 -0.00035 0.00172 D46 0.00181 0.00001 0.00000 0.00087 0.00087 0.00269 D47 3.14127 -0.00000 0.00000 -0.00112 -0.00112 3.14015 D48 3.13897 0.00000 0.00000 0.00072 0.00072 3.13969 D49 -0.00476 -0.00001 0.00000 -0.00127 -0.00127 -0.00603 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.144248 0.001800 NO RMS Displacement 0.036673 0.001200 NO Predicted change in Energy=-5.693190D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031740 0.665026 -0.022028 2 7 0 0.101852 0.249691 1.384554 3 6 0 1.332625 -1.011311 2.755359 4 6 0 0.841859 -0.724732 3.848864 5 7 0 -0.706862 0.711209 3.457313 6 7 0 -0.595376 0.770671 2.288383 7 1 0 0.708902 -0.743411 4.909734 8 1 0 1.897922 -1.417574 1.945666 9 6 0 -1.377923 0.328917 -0.634641 10 6 0 -2.242114 1.347469 -1.050078 11 6 0 -3.485191 1.040348 -1.611559 12 6 0 -3.875883 -0.291336 -1.757732 13 6 0 -3.018099 -1.315647 -1.342522 14 6 0 -1.777375 -1.006694 -0.786481 15 1 0 -1.113273 -1.804948 -0.463399 16 1 0 -3.315558 -2.354616 -1.456584 17 1 0 -4.841592 -0.532545 -2.193474 18 1 0 -4.145409 1.841947 -1.931570 19 1 0 -1.942011 2.386581 -0.936237 20 1 0 0.180743 1.735789 -0.122020 21 1 0 0.769223 0.125168 -0.536321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.472692 0.000000 3 C 3.519301 2.232495 0.000000 4 C 4.204570 2.751351 1.232369 0.000000 5 N 3.544536 2.272300 2.760312 2.147970 0.000000 6 N 2.380513 1.254772 2.666592 2.595568 1.175739 7 H 5.182134 3.712365 2.258790 1.069332 2.495963 8 H 3.454365 2.514058 1.067808 2.284177 3.688048 9 C 1.516731 2.504627 4.542618 5.112673 4.164199 10 C 2.531475 3.553410 5.729219 6.148540 4.803999 11 C 3.820183 4.740117 6.818403 7.187147 5.789725 12 C 4.324897 5.097945 6.929279 7.340221 6.184213 13 C 3.819045 4.429595 5.984484 6.496072 5.699858 14 C 2.535010 3.134228 4.713465 5.331634 4.701806 15 H 2.732269 3.018774 4.119791 4.856442 4.676345 16 H 4.686113 5.151036 6.414869 6.934582 6.352241 17 H 5.411472 6.152383 7.927239 8.297494 7.111562 18 H 4.685484 5.618824 7.753531 8.054446 6.491705 19 H 2.729224 3.758955 5.991393 6.350385 4.861661 20 H 1.096212 2.117658 4.141582 4.717961 3.827432 21 H 1.094298 2.037315 3.527629 4.467377 4.297835 6 7 8 9 10 6 N 0.000000 7 H 3.296219 0.000000 8 H 3.335027 3.264041 0.000000 9 C 3.058037 6.020366 4.520993 0.000000 10 C 3.766931 6.971344 5.810322 1.398879 0.000000 11 C 4.861410 7.956096 6.904573 2.429214 1.398150 12 C 5.316073 8.104303 6.951287 2.808176 2.419847 13 C 4.837952 7.301280 5.915220 2.428140 2.789241 14 C 3.743118 6.220752 4.597963 1.402310 2.414032 15 H 3.804515 5.772152 3.875687 2.157022 3.399442 16 H 5.584943 7.702095 6.295533 3.410480 3.875947 17 H 6.309974 9.017095 7.958443 3.894751 3.405745 18 H 5.617684 8.777918 7.885384 3.410317 2.155010 19 H 3.850035 7.141398 6.125524 2.154793 1.087554 20 H 2.709955 5.634175 4.143396 2.161367 2.623417 21 H 3.202774 5.515214 3.132774 2.159032 3.290307 11 12 13 14 15 11 C 0.000000 12 C 1.395489 0.000000 13 C 2.416871 1.399073 0.000000 14 C 2.790657 2.420496 1.394284 0.000000 15 H 3.878141 3.405633 2.154213 1.087485 0.000000 16 H 3.402730 2.159115 1.086715 2.152194 2.477622 17 H 2.156952 1.086576 2.159281 3.404977 4.302619 18 H 1.086672 2.157257 3.404145 3.877314 4.964798 19 H 2.156341 3.403815 3.876792 3.400565 4.298755 20 H 4.017640 4.820892 4.586226 3.434668 3.785212 21 H 4.482603 4.821031 4.131551 2.798009 2.697120 16 17 18 19 20 16 H 0.000000 17 H 2.488318 0.000000 18 H 4.304115 2.488268 0.000000 19 H 4.963501 4.302268 2.478361 0.000000 20 H 5.544059 5.887283 4.690557 2.364860 0.000000 21 H 4.866380 5.887274 5.389588 3.553127 1.764102 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270788 0.401182 -1.356886 2 7 0 1.470311 0.166326 -0.535418 3 6 0 3.363791 -1.013473 -0.452696 4 6 0 3.898378 -0.537435 0.550468 5 7 0 2.563065 0.976335 1.284781 6 7 0 1.717683 0.868206 0.474841 7 1 0 4.644221 -0.401426 1.304583 8 1 0 3.102504 -1.576887 -1.321319 9 6 0 -1.031927 0.118047 -0.633533 10 6 0 -1.940405 1.150773 -0.378569 11 6 0 -3.140202 0.893086 0.291439 12 6 0 -3.438717 -0.402132 0.716515 13 6 0 -2.534157 -1.439949 0.467294 14 6 0 -1.340155 -1.180953 -0.204502 15 1 0 -0.638338 -1.989377 -0.395629 16 1 0 -2.762484 -2.451181 0.793217 17 1 0 -4.370331 -0.604840 1.237716 18 1 0 -3.837348 1.704842 0.480898 19 1 0 -1.710609 2.161860 -0.706700 20 1 0 0.277650 1.423420 -1.752690 21 1 0 0.392957 -0.277361 -2.206676 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2588026 0.4741973 0.4551611 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 608.2436161290 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999686 -0.024981 -0.000438 -0.001765 Ang= -2.87 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9893568. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1801. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1756 607. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1801. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-14 for 1684 1635. Error on total polarization charges = 0.00833 SCF Done: E(RB3LYP) = -512.451150516 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000115727 -0.000097297 0.000071713 2 7 -0.000195150 0.000258822 0.000301952 3 6 -0.000173823 -0.000184586 -0.001578795 4 6 0.000436580 -0.000164043 0.001369982 5 7 -0.000099810 0.000160840 -0.000477603 6 7 0.000250142 -0.000221265 0.000305443 7 1 -0.000400366 0.000244083 -0.000090931 8 1 0.000213313 0.000049546 0.000152147 9 6 -0.000028912 -0.000119776 -0.000091070 10 6 -0.000102678 0.000003669 -0.000046658 11 6 0.000048623 0.000054812 0.000059216 12 6 0.000033269 -0.000142660 -0.000020683 13 6 -0.000176417 0.000064068 -0.000111311 14 6 0.000082919 0.000083487 0.000065953 15 1 -0.000034126 0.000024426 -0.000019882 16 1 -0.000011915 -0.000000619 0.000005895 17 1 -0.000018572 0.000007096 0.000011726 18 1 -0.000009902 -0.000021397 -0.000009272 19 1 0.000017178 -0.000006684 0.000006103 20 1 0.000041081 -0.000005377 0.000030872 21 1 0.000012837 0.000012858 0.000065205 ------------------------------------------------------------------- Cartesian Forces: Max 0.001578795 RMS 0.000303090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001155025 RMS 0.000157585 Search for a saddle point. Step number 23 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03111 0.00049 0.00363 0.01057 0.01472 Eigenvalues --- 0.01626 0.01699 0.02095 0.02114 0.02122 Eigenvalues --- 0.02126 0.02131 0.02137 0.02138 0.02141 Eigenvalues --- 0.02235 0.02868 0.04993 0.06547 0.07376 Eigenvalues --- 0.10289 0.13518 0.14852 0.15651 0.15998 Eigenvalues --- 0.15998 0.16000 0.16001 0.16010 0.22000 Eigenvalues --- 0.22001 0.22420 0.22690 0.23621 0.23905 Eigenvalues --- 0.25071 0.26207 0.31262 0.34192 0.34205 Eigenvalues --- 0.35115 0.35134 0.35205 0.35205 0.35217 Eigenvalues --- 0.36119 0.36463 0.36468 0.41813 0.41872 Eigenvalues --- 0.45603 0.45830 0.46066 0.46325 0.64639 Eigenvalues --- 0.70117 0.86771 Eigenvectors required to have negative eigenvalues: R5 R9 A17 D1 D5 1 0.67498 0.62841 0.20251 -0.10519 -0.10439 D3 A12 D14 A16 D13 1 -0.10284 0.09801 0.08159 -0.08055 0.07882 RFO step: Lambda0=1.685254207D-08 Lambda=-1.56573628D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00338641 RMS(Int)= 0.00001990 Iteration 2 RMS(Cart)= 0.00000974 RMS(Int)= 0.00000494 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78299 -0.00005 0.00000 -0.00052 -0.00052 2.78247 R2 2.86621 0.00025 0.00000 0.00098 0.00098 2.86718 R3 2.07154 0.00000 0.00000 -0.00002 -0.00002 2.07152 R4 2.06792 -0.00003 0.00000 -0.00009 -0.00009 2.06783 R5 4.21880 -0.00014 0.00000 -0.00513 -0.00513 4.21368 R6 2.37118 -0.00029 0.00000 -0.00087 -0.00087 2.37030 R7 2.32884 0.00116 0.00000 0.00211 0.00211 2.33095 R8 2.01786 -0.00002 0.00000 0.00001 0.00001 2.01787 R9 4.05908 0.00013 0.00000 0.00352 0.00352 4.06259 R10 2.02074 -0.00005 0.00000 -0.00024 -0.00024 2.02050 R11 2.22183 -0.00043 0.00000 -0.00069 -0.00069 2.22113 R12 2.64350 0.00007 0.00000 0.00032 0.00032 2.64382 R13 2.64998 -0.00003 0.00000 -0.00021 -0.00021 2.64977 R14 2.64212 -0.00000 0.00000 -0.00013 -0.00013 2.64199 R15 2.05518 -0.00000 0.00000 -0.00001 -0.00001 2.05517 R16 2.63709 0.00004 0.00000 0.00021 0.00021 2.63730 R17 2.05351 -0.00001 0.00000 -0.00002 -0.00002 2.05349 R18 2.64387 -0.00013 0.00000 -0.00045 -0.00045 2.64341 R19 2.05333 0.00001 0.00000 0.00003 0.00003 2.05336 R20 2.63482 0.00016 0.00000 0.00050 0.00050 2.63532 R21 2.05359 0.00000 0.00000 0.00001 0.00001 2.05361 R22 2.05505 -0.00004 0.00000 -0.00013 -0.00013 2.05492 A1 1.98645 0.00019 0.00000 0.00087 0.00087 1.98732 A2 1.92305 -0.00011 0.00000 -0.00064 -0.00064 1.92241 A3 1.81661 -0.00008 0.00000 -0.00048 -0.00048 1.81613 A4 1.93013 -0.00001 0.00000 0.00008 0.00008 1.93021 A5 1.92889 -0.00000 0.00000 0.00033 0.00033 1.92922 A6 1.87249 0.00001 0.00000 -0.00023 -0.00024 1.87226 A7 2.49107 -0.00017 0.00000 -0.00278 -0.00278 2.48829 A8 2.11820 0.00009 0.00000 0.00135 0.00135 2.11956 A9 1.66952 0.00008 0.00000 0.00139 0.00139 1.67092 A10 1.76597 -0.00009 0.00000 0.00114 0.00114 1.76712 A11 1.61197 0.00022 0.00000 0.00379 0.00379 1.61576 A12 2.90495 -0.00013 0.00000 -0.00483 -0.00484 2.90011 A13 1.85547 -0.00031 0.00000 -0.00190 -0.00190 1.85357 A14 2.75381 0.00063 0.00000 0.00765 0.00765 2.76146 A15 1.67385 -0.00031 0.00000 -0.00575 -0.00575 1.66810 A16 1.71800 0.00008 0.00000 -0.00093 -0.00093 1.71707 A17 2.41559 0.00025 0.00000 0.00030 0.00030 2.41588 A18 2.10239 -0.00000 0.00000 -0.00015 -0.00015 2.10224 A19 2.10321 0.00010 0.00000 0.00055 0.00055 2.10376 A20 2.07757 -0.00010 0.00000 -0.00040 -0.00040 2.07717 A21 2.10433 0.00004 0.00000 0.00017 0.00017 2.10450 A22 2.08763 -0.00004 0.00000 -0.00032 -0.00032 2.08732 A23 2.09123 -0.00000 0.00000 0.00014 0.00014 2.09137 A24 2.09509 0.00003 0.00000 0.00012 0.00012 2.09521 A25 2.09024 0.00001 0.00000 0.00025 0.00025 2.09049 A26 2.09785 -0.00004 0.00000 -0.00037 -0.00037 2.09748 A27 2.08969 -0.00003 0.00000 -0.00018 -0.00018 2.08952 A28 2.09748 0.00001 0.00000 -0.00006 -0.00006 2.09742 A29 2.09601 0.00002 0.00000 0.00024 0.00024 2.09625 A30 2.09637 0.00002 0.00000 0.00006 0.00006 2.09643 A31 2.09555 -0.00001 0.00000 0.00004 0.00004 2.09559 A32 2.09126 -0.00000 0.00000 -0.00010 -0.00010 2.09116 A33 2.10332 0.00004 0.00000 0.00022 0.00022 2.10354 A34 2.08633 -0.00001 0.00000 -0.00003 -0.00003 2.08630 A35 2.09353 -0.00003 0.00000 -0.00019 -0.00019 2.09333 D1 2.12342 -0.00000 0.00000 -0.00463 -0.00463 2.11879 D2 -1.14818 -0.00001 0.00000 -0.00492 -0.00492 -1.15310 D3 -1.98031 0.00004 0.00000 -0.00438 -0.00438 -1.98469 D4 1.03128 0.00003 0.00000 -0.00467 -0.00467 1.02660 D5 0.02240 -0.00004 0.00000 -0.00519 -0.00519 0.01722 D6 3.03399 -0.00005 0.00000 -0.00548 -0.00548 3.02851 D7 2.01705 -0.00003 0.00000 -0.00274 -0.00274 2.01431 D8 -1.11872 -0.00002 0.00000 -0.00256 -0.00256 -1.12128 D9 -0.15862 -0.00001 0.00000 -0.00261 -0.00261 -0.16122 D10 2.98880 -0.00001 0.00000 -0.00243 -0.00243 2.98637 D11 -2.22948 -0.00001 0.00000 -0.00257 -0.00257 -2.23205 D12 0.91793 -0.00001 0.00000 -0.00239 -0.00239 0.91554 D13 3.04700 0.00001 0.00000 -0.00017 -0.00018 3.04682 D14 -0.10640 0.00001 0.00000 0.00172 0.00175 -0.10465 D15 0.01688 0.00000 0.00000 0.00001 -0.00000 0.01687 D16 -3.13652 0.00001 0.00000 0.00189 0.00192 -3.13460 D17 -3.08627 0.00001 0.00000 0.00018 0.00019 -3.08608 D18 -0.02365 -0.00002 0.00000 -0.00029 -0.00029 -0.02394 D19 -0.00906 -0.00000 0.00000 0.00011 0.00012 -0.00894 D20 -3.13328 -0.00001 0.00000 0.00038 0.00037 -3.13291 D21 -3.10030 -0.00004 0.00000 -0.00895 -0.00893 -3.10924 D22 0.05866 -0.00005 0.00000 -0.00868 -0.00868 0.04998 D23 0.00178 -0.00000 0.00000 -0.00024 -0.00025 0.00153 D24 3.13677 0.00001 0.00000 -0.00021 -0.00022 3.13655 D25 0.01910 0.00001 0.00000 0.00033 0.00033 0.01943 D26 -3.13837 0.00000 0.00000 0.00009 0.00009 -3.13828 D27 0.00520 -0.00000 0.00000 -0.00008 -0.00008 0.00512 D28 -0.00252 0.00000 0.00000 -0.00008 -0.00008 -0.00260 D29 3.14105 -0.00000 0.00000 -0.00025 -0.00025 3.14081 D30 3.13509 0.00001 0.00000 0.00024 0.00024 3.13534 D31 -0.00239 -0.00000 0.00000 -0.00035 -0.00035 -0.00274 D32 -0.00076 0.00001 0.00000 0.00042 0.00042 -0.00034 D33 -3.13824 -0.00000 0.00000 -0.00018 -0.00018 -3.13842 D34 0.00387 -0.00001 0.00000 -0.00035 -0.00035 0.00352 D35 -3.13952 -0.00000 0.00000 0.00007 0.00007 -3.13945 D36 -3.13971 -0.00001 0.00000 -0.00018 -0.00018 -3.13989 D37 0.00009 0.00000 0.00000 0.00023 0.00023 0.00032 D38 -0.00192 0.00001 0.00000 0.00045 0.00045 -0.00147 D39 3.14121 -0.00000 0.00000 0.00011 0.00011 3.14132 D40 3.14148 0.00000 0.00000 0.00003 0.00003 3.14151 D41 0.00143 -0.00001 0.00000 -0.00031 -0.00031 0.00111 D42 -0.00134 0.00000 0.00000 -0.00012 -0.00012 -0.00145 D43 -3.13833 -0.00001 0.00000 -0.00035 -0.00035 -3.13868 D44 3.13872 0.00001 0.00000 0.00022 0.00022 3.13894 D45 0.00172 0.00000 0.00000 -0.00001 -0.00001 0.00171 D46 0.00269 -0.00001 0.00000 -0.00032 -0.00032 0.00237 D47 3.14015 -0.00000 0.00000 0.00028 0.00028 3.14043 D48 3.13969 -0.00000 0.00000 -0.00009 -0.00009 3.13961 D49 -0.00603 0.00001 0.00000 0.00051 0.00051 -0.00551 Item Value Threshold Converged? Maximum Force 0.001155 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.012845 0.001800 NO RMS Displacement 0.003385 0.001200 NO Predicted change in Energy=-7.817094D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032270 0.664384 -0.020119 2 7 0 0.100865 0.250973 1.386787 3 6 0 1.329445 -1.013317 2.752103 4 6 0 0.843887 -0.725195 3.848782 5 7 0 -0.701391 0.718006 3.460111 6 7 0 -0.591894 0.775653 2.291270 7 1 0 0.709233 -0.738474 4.909389 8 1 0 1.893940 -1.422710 1.943420 9 6 0 -1.378355 0.327929 -0.634037 10 6 0 -2.243152 1.346630 -1.048413 11 6 0 -3.485790 1.039748 -1.610827 12 6 0 -3.875761 -0.291973 -1.759619 13 6 0 -3.017778 -1.316247 -1.345538 14 6 0 -1.777361 -1.007446 -0.788062 15 1 0 -1.113104 -1.805952 -0.466147 16 1 0 -3.314582 -2.355231 -1.461232 17 1 0 -4.841185 -0.532821 -2.196232 18 1 0 -4.146429 1.841304 -1.930035 19 1 0 -1.943545 2.385669 -0.932688 20 1 0 0.180641 1.734987 -0.120804 21 1 0 0.769307 0.124083 -0.532884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.472419 0.000000 3 C 3.514849 2.229782 0.000000 4 C 4.203210 2.750710 1.233485 0.000000 5 N 3.544376 2.271653 2.760987 2.149832 0.000000 6 N 2.380772 1.254310 2.665394 2.596123 1.175373 7 H 5.178599 3.709157 2.261434 1.069203 2.492309 8 H 3.452787 2.515189 1.067813 2.284632 3.690360 9 C 1.517247 2.505542 4.538399 5.113031 4.168031 10 C 2.531964 3.553178 5.725096 6.148559 4.806140 11 C 3.820739 4.740459 6.814450 7.188078 5.794032 12 C 4.325841 5.099824 6.926048 7.342814 6.192113 13 C 3.820064 4.432573 5.981704 6.499443 5.709474 14 C 2.535763 3.137087 4.710101 5.333941 4.709764 15 H 2.733075 3.022916 4.117213 4.859676 4.685655 16 H 4.687051 5.154491 6.412481 6.938741 6.363424 17 H 5.412433 6.154366 7.924240 8.300557 7.120160 18 H 4.686066 5.618715 7.749611 8.055116 6.494902 19 H 2.729208 3.757193 5.986924 6.348992 4.860116 20 H 1.096202 2.116954 4.138420 4.716991 3.825596 21 H 1.094248 2.036676 3.521161 4.463836 4.296476 6 7 8 9 10 6 N 0.000000 7 H 3.292425 0.000000 8 H 3.336641 3.266294 0.000000 9 C 3.062090 6.018705 4.518399 0.000000 10 C 3.769104 6.968475 5.808256 1.399048 0.000000 11 C 4.865259 7.954465 6.902019 2.429422 1.398083 12 C 5.322904 8.105381 6.948418 2.808603 2.419969 13 C 4.846373 7.304009 5.912153 2.428427 2.789130 14 C 3.750608 6.222254 4.594768 1.402197 2.413798 15 H 3.813094 5.775535 3.872363 2.156847 3.399237 16 H 5.594348 7.706478 6.292054 3.410656 3.875843 17 H 6.317140 9.018830 7.955535 3.895195 3.405819 18 H 5.620475 8.775558 7.883115 3.410594 2.155092 19 H 3.848768 7.136341 6.123891 2.154745 1.087547 20 H 2.708364 5.630299 4.143364 2.161871 2.624128 21 H 3.202070 5.510530 3.128810 2.159684 3.291701 11 12 13 14 15 11 C 0.000000 12 C 1.395600 0.000000 13 C 2.416635 1.398833 0.000000 14 C 2.790462 2.420559 1.394551 0.000000 15 H 3.877878 3.405506 2.154280 1.087418 0.000000 16 H 3.402583 2.158932 1.086722 2.152377 2.477581 17 H 2.157027 1.086592 2.159225 3.405177 4.302633 18 H 1.086660 2.157122 3.403766 3.877108 4.964524 19 H 2.156362 3.403975 3.876675 3.400260 4.298485 20 H 4.018239 4.821688 4.586926 3.435105 3.785668 21 H 4.484000 4.822306 4.132429 2.798391 2.696842 16 17 18 19 20 16 H 0.000000 17 H 2.488357 0.000000 18 H 4.303795 2.487975 0.000000 19 H 4.963389 4.302377 2.478655 0.000000 20 H 5.544656 5.888047 4.691285 2.365314 0.000000 21 H 4.866926 5.888622 5.391228 3.554459 1.763901 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271922 0.393781 -1.356865 2 7 0 1.471110 0.163806 -0.534019 3 6 0 3.358124 -1.020887 -0.446790 4 6 0 3.898719 -0.539144 0.551793 5 7 0 2.568684 0.986341 1.276831 6 7 0 1.722152 0.873513 0.469270 7 1 0 4.643147 -0.394737 1.305561 8 1 0 3.096836 -1.591035 -1.311015 9 6 0 -1.031989 0.114576 -0.633055 10 6 0 -1.939196 1.149576 -0.381890 11 6 0 -3.139689 0.896078 0.288327 12 6 0 -3.440860 -0.397350 0.717325 13 6 0 -2.537889 -1.437195 0.472173 14 6 0 -1.342720 -1.182252 -0.199650 15 1 0 -0.642354 -1.992554 -0.387737 16 1 0 -2.767910 -2.447000 0.801337 17 1 0 -4.373174 -0.596642 1.238628 18 1 0 -3.835818 1.709389 0.474764 19 1 0 -1.707405 2.159158 -0.713217 20 1 0 0.279358 1.413846 -1.758200 21 1 0 0.395166 -0.289140 -2.202920 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2582107 0.4740920 0.4547250 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 608.1715881818 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 0.002541 -0.000072 0.000353 Ang= 0.29 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. Inv3: Mode=1 IEnd= 9893568. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1797. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1401 222. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1797. Iteration 1 A^-1*A deviation from orthogonality is 4.55D-15 for 1010 989. Error on total polarization charges = 0.00833 SCF Done: E(RB3LYP) = -512.451161318 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000006244 -0.000046283 -0.000042873 2 7 0.000056310 -0.000054750 -0.000008850 3 6 -0.000920835 0.000336421 0.000501158 4 6 0.000997961 -0.000425325 -0.000593944 5 7 -0.000144169 0.000131459 0.000181617 6 7 0.000004935 -0.000020640 -0.000066257 7 1 -0.000222711 0.000058751 -0.000040204 8 1 0.000172809 0.000016002 0.000073067 9 6 0.000025857 0.000009415 0.000011924 10 6 -0.000013654 -0.000003585 0.000015353 11 6 0.000023415 0.000017958 0.000004599 12 6 -0.000001370 0.000003950 -0.000003612 13 6 0.000026808 -0.000012348 0.000006767 14 6 0.000015239 0.000008848 -0.000009502 15 1 -0.000011938 -0.000020248 0.000005156 16 1 0.000003434 0.000000006 0.000003776 17 1 -0.000001062 0.000002407 0.000011944 18 1 0.000008197 0.000011271 0.000004053 19 1 -0.000003471 0.000010042 -0.000009679 20 1 -0.000003594 -0.000001505 -0.000028449 21 1 -0.000018405 -0.000021842 -0.000016042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000997961 RMS 0.000215466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000841056 RMS 0.000098868 Search for a saddle point. Step number 24 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03118 0.00018 0.00305 0.00801 0.01085 Eigenvalues --- 0.01526 0.01645 0.01995 0.02097 0.02117 Eigenvalues --- 0.02125 0.02132 0.02136 0.02137 0.02140 Eigenvalues --- 0.02146 0.02842 0.04993 0.06005 0.06558 Eigenvalues --- 0.10311 0.13518 0.14747 0.15638 0.15997 Eigenvalues --- 0.15998 0.16000 0.16002 0.16013 0.22000 Eigenvalues --- 0.22002 0.22435 0.22662 0.23631 0.23874 Eigenvalues --- 0.25068 0.26193 0.31294 0.34192 0.34205 Eigenvalues --- 0.35115 0.35135 0.35205 0.35205 0.35217 Eigenvalues --- 0.36120 0.36461 0.36468 0.41813 0.41874 Eigenvalues --- 0.45593 0.45830 0.46059 0.46329 0.65093 Eigenvalues --- 0.70110 0.86769 Eigenvectors required to have negative eigenvalues: R5 R9 A17 D1 D5 1 -0.66170 -0.63866 -0.20334 0.11401 0.11351 D3 A12 A16 D14 A14 1 0.11180 -0.08576 0.08441 -0.08334 -0.07720 RFO step: Lambda0=1.247593692D-07 Lambda=-4.62923866D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08500902 RMS(Int)= 0.00218933 Iteration 2 RMS(Cart)= 0.00319792 RMS(Int)= 0.00017398 Iteration 3 RMS(Cart)= 0.00000435 RMS(Int)= 0.00017394 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78247 0.00003 0.00000 0.00105 0.00105 2.78352 R2 2.86718 -0.00009 0.00000 -0.00239 -0.00239 2.86480 R3 2.07152 0.00000 0.00000 -0.00011 -0.00011 2.07141 R4 2.06783 0.00000 0.00000 -0.00068 -0.00068 2.06715 R5 4.21368 -0.00013 0.00000 -0.02053 -0.02045 4.19323 R6 2.37030 0.00006 0.00000 -0.00070 -0.00068 2.36962 R7 2.33095 -0.00084 0.00000 -0.00860 -0.00860 2.32235 R8 2.01787 0.00003 0.00000 0.00102 0.00102 2.01889 R9 4.06259 0.00017 0.00000 -0.00702 -0.00709 4.05550 R10 2.02050 -0.00001 0.00000 -0.00097 -0.00097 2.01953 R11 2.22113 0.00014 0.00000 0.00296 0.00293 2.22406 R12 2.64382 -0.00000 0.00000 0.00122 0.00122 2.64504 R13 2.64977 -0.00001 0.00000 -0.00117 -0.00117 2.64860 R14 2.64199 -0.00004 0.00000 -0.00178 -0.00178 2.64021 R15 2.05517 0.00001 0.00000 0.00015 0.00015 2.05531 R16 2.63730 0.00002 0.00000 0.00144 0.00144 2.63874 R17 2.05349 0.00000 0.00000 0.00004 0.00004 2.05352 R18 2.64341 0.00002 0.00000 -0.00089 -0.00089 2.64252 R19 2.05336 -0.00000 0.00000 -0.00010 -0.00010 2.05326 R20 2.63532 -0.00003 0.00000 0.00068 0.00068 2.63600 R21 2.05361 -0.00000 0.00000 -0.00001 -0.00001 2.05359 R22 2.05492 0.00001 0.00000 0.00032 0.00032 2.05524 A1 1.98732 -0.00002 0.00000 -0.00268 -0.00268 1.98464 A2 1.92241 0.00002 0.00000 -0.00055 -0.00055 1.92186 A3 1.81613 0.00003 0.00000 0.00131 0.00131 1.81744 A4 1.93021 -0.00001 0.00000 0.00014 0.00014 1.93035 A5 1.92922 -0.00001 0.00000 -0.00006 -0.00006 1.92916 A6 1.87226 0.00000 0.00000 0.00218 0.00218 1.87443 A7 2.48829 -0.00002 0.00000 -0.00456 -0.00495 2.48334 A8 2.11956 0.00011 0.00000 0.00750 0.00710 2.12666 A9 1.67092 -0.00009 0.00000 0.00106 0.00094 1.67186 A10 1.76712 0.00024 0.00000 0.00703 0.00704 1.77416 A11 1.61576 0.00000 0.00000 0.02086 0.02066 1.63642 A12 2.90011 -0.00024 0.00000 -0.02737 -0.02753 2.87258 A13 1.85357 -0.00000 0.00000 -0.00378 -0.00376 1.84980 A14 2.76146 0.00021 0.00000 0.03665 0.03664 2.79810 A15 1.66810 -0.00021 0.00000 -0.03286 -0.03287 1.63523 A16 1.71707 -0.00009 0.00000 0.00049 0.00043 1.71750 A17 2.41588 -0.00006 0.00000 -0.00460 -0.00449 2.41139 A18 2.10224 -0.00002 0.00000 -0.00038 -0.00039 2.10185 A19 2.10376 -0.00001 0.00000 -0.00037 -0.00039 2.10337 A20 2.07717 0.00003 0.00000 0.00071 0.00071 2.07788 A21 2.10450 -0.00001 0.00000 -0.00037 -0.00037 2.10413 A22 2.08732 0.00002 0.00000 -0.00013 -0.00013 2.08718 A23 2.09137 -0.00001 0.00000 0.00050 0.00050 2.09187 A24 2.09521 -0.00001 0.00000 -0.00032 -0.00032 2.09489 A25 2.09049 -0.00001 0.00000 0.00057 0.00057 2.09106 A26 2.09748 0.00002 0.00000 -0.00025 -0.00025 2.09724 A27 2.08952 0.00001 0.00000 0.00070 0.00070 2.09022 A28 2.09742 -0.00000 0.00000 -0.00105 -0.00104 2.09638 A29 2.09625 -0.00000 0.00000 0.00034 0.00034 2.09659 A30 2.09643 -0.00001 0.00000 -0.00054 -0.00054 2.09589 A31 2.09559 0.00001 0.00000 0.00117 0.00117 2.09676 A32 2.09116 -0.00000 0.00000 -0.00063 -0.00063 2.09053 A33 2.10354 -0.00002 0.00000 -0.00018 -0.00018 2.10336 A34 2.08630 0.00003 0.00000 0.00091 0.00091 2.08722 A35 2.09333 -0.00001 0.00000 -0.00072 -0.00073 2.09261 D1 2.11879 0.00001 0.00000 -0.07594 -0.07590 2.04289 D2 -1.15310 0.00001 0.00000 -0.01679 -0.01683 -1.16993 D3 -1.98469 -0.00001 0.00000 -0.07821 -0.07816 -2.06285 D4 1.02660 -0.00001 0.00000 -0.01905 -0.01910 1.00751 D5 0.01722 0.00002 0.00000 -0.07526 -0.07522 -0.05800 D6 3.02851 0.00002 0.00000 -0.01611 -0.01615 3.01236 D7 2.01431 -0.00002 0.00000 -0.12133 -0.12133 1.89299 D8 -1.12128 -0.00002 0.00000 -0.11307 -0.11308 -1.23435 D9 -0.16122 -0.00002 0.00000 -0.11867 -0.11867 -0.27989 D10 2.98637 -0.00002 0.00000 -0.11041 -0.11042 2.87595 D11 -2.23205 -0.00001 0.00000 -0.12142 -0.12142 -2.35348 D12 0.91554 -0.00001 0.00000 -0.11317 -0.11317 0.80237 D13 3.04682 0.00001 0.00000 0.04432 0.04369 3.09051 D14 -0.10465 0.00001 0.00000 0.05649 0.05732 -0.04734 D15 0.01687 0.00000 0.00000 -0.00679 -0.00715 0.00972 D16 -3.13460 -0.00000 0.00000 0.00539 0.00648 -3.12812 D17 -3.08608 0.00000 0.00000 -0.02446 -0.02443 -3.11050 D18 -0.02394 0.00000 0.00000 0.01100 0.01125 -0.01269 D19 -0.00894 -0.00000 0.00000 0.00315 0.00341 -0.00554 D20 -3.13291 -0.00003 0.00000 0.00272 0.00262 -3.13029 D21 -3.10924 -0.00002 0.00000 -0.05239 -0.05196 3.12199 D22 0.04998 -0.00005 0.00000 -0.05282 -0.05274 -0.00276 D23 0.00153 0.00000 0.00000 0.00034 0.00017 0.00170 D24 3.13655 0.00001 0.00000 0.00112 0.00106 3.13761 D25 0.01943 -0.00000 0.00000 -0.00942 -0.00955 0.00988 D26 -3.13828 0.00000 0.00000 0.00930 0.00930 -3.12899 D27 0.00512 0.00000 0.00000 0.01007 0.01007 0.01519 D28 -0.00260 0.00000 0.00000 0.00117 0.00116 -0.00144 D29 3.14081 0.00000 0.00000 0.00194 0.00194 -3.14044 D30 3.13534 -0.00000 0.00000 -0.00840 -0.00840 3.12694 D31 -0.00274 0.00000 0.00000 -0.01055 -0.01055 -0.01329 D32 -0.00034 0.00000 0.00000 -0.00026 -0.00026 -0.00060 D33 -3.13842 0.00000 0.00000 -0.00241 -0.00241 -3.14083 D34 0.00352 -0.00000 0.00000 -0.00072 -0.00072 0.00281 D35 -3.13945 -0.00000 0.00000 0.00077 0.00077 -3.13868 D36 -3.13989 -0.00000 0.00000 -0.00149 -0.00149 -3.14138 D37 0.00032 -0.00000 0.00000 -0.00001 -0.00001 0.00031 D38 -0.00147 -0.00000 0.00000 -0.00065 -0.00065 -0.00212 D39 3.14132 -0.00000 0.00000 0.00042 0.00042 -3.14144 D40 3.14151 0.00000 0.00000 -0.00214 -0.00214 3.13937 D41 0.00111 -0.00000 0.00000 -0.00107 -0.00107 0.00005 D42 -0.00145 0.00000 0.00000 0.00155 0.00155 0.00010 D43 -3.13868 0.00000 0.00000 0.00100 0.00100 -3.13769 D44 3.13894 0.00001 0.00000 0.00047 0.00047 3.13942 D45 0.00171 0.00000 0.00000 -0.00008 -0.00008 0.00163 D46 0.00237 -0.00000 0.00000 -0.00110 -0.00110 0.00127 D47 3.14043 -0.00001 0.00000 0.00106 0.00106 3.14149 D48 3.13961 0.00000 0.00000 -0.00054 -0.00054 3.13907 D49 -0.00551 -0.00000 0.00000 0.00162 0.00162 -0.00390 Item Value Threshold Converged? Maximum Force 0.000841 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.317407 0.001800 NO RMS Displacement 0.086044 0.001200 NO Predicted change in Energy=-2.563251D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001537 0.635977 -0.050804 2 7 0 0.118500 0.278955 1.373196 3 6 0 1.243984 -1.032192 2.765303 4 6 0 0.783696 -0.692516 3.852976 5 7 0 -0.657316 0.841084 3.432015 6 7 0 -0.544596 0.866244 2.260772 7 1 0 0.623876 -0.649182 4.908760 8 1 0 1.801540 -1.501549 1.984141 9 6 0 -1.355119 0.308009 -0.649519 10 6 0 -2.253391 1.331203 -0.974063 11 6 0 -3.507457 1.031310 -1.512005 12 6 0 -3.875673 -0.298324 -1.727227 13 6 0 -2.984208 -1.326328 -1.404873 14 6 0 -1.731862 -1.023828 -0.870178 15 1 0 -1.040940 -1.825779 -0.620480 16 1 0 -3.263059 -2.363076 -1.573233 17 1 0 -4.850546 -0.533117 -2.145638 18 1 0 -4.194307 1.835409 -1.762070 19 1 0 -1.969574 2.367834 -0.807413 20 1 0 0.237420 1.695982 -0.195108 21 1 0 0.785291 0.053883 -0.539329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.472973 0.000000 3 C 3.502080 2.218960 0.000000 4 C 4.197735 2.745096 1.228934 0.000000 5 N 3.549950 2.270818 2.751111 2.146078 0.000000 6 N 2.385648 1.253951 2.656619 2.594071 1.176924 7 H 5.161400 3.690130 2.263988 1.068691 2.458277 8 H 3.458483 2.525089 1.068353 2.276639 3.691915 9 C 1.515984 2.502753 4.495830 5.084097 4.174927 10 C 2.531125 3.498959 5.639160 6.051417 4.711815 11 C 3.818753 4.694463 6.717856 7.082979 5.709888 12 C 4.323453 5.089135 6.850714 7.280369 6.186587 13 C 3.818438 4.463339 5.945964 6.499522 5.788574 14 C 2.533841 3.186504 4.698133 5.361528 4.810552 15 H 2.732240 3.122331 4.161032 4.962398 4.866421 16 H 4.685044 5.205450 6.395903 6.972141 6.489149 17 H 5.409990 6.142724 7.842812 8.231249 7.112090 18 H 4.684697 5.554524 7.635132 7.918311 6.362194 19 H 2.728544 3.671310 5.886546 6.218155 4.693158 20 H 1.096145 2.116999 4.149715 4.731841 3.832417 21 H 1.093886 2.037896 3.508639 4.455273 4.297949 6 7 8 9 10 6 N 0.000000 7 H 3.267061 0.000000 8 H 3.344745 3.266009 0.000000 9 C 3.072193 5.977216 4.491677 0.000000 10 C 3.687862 6.841652 5.763499 1.399695 0.000000 11 C 4.799962 7.817812 6.842796 2.428910 1.397139 12 C 5.325076 8.025296 6.888596 2.807541 2.419589 13 C 4.918946 7.303339 5.866814 2.428075 2.789652 14 C 3.845103 6.251879 4.567306 1.401576 2.414322 15 H 3.974287 5.893089 3.868963 2.156990 3.400234 16 H 5.702468 7.749964 6.248784 3.410012 3.876355 17 H 6.317900 8.930135 7.889435 3.894081 3.404921 18 H 5.517511 8.595816 7.817900 3.410528 2.154607 19 H 3.701229 6.964410 6.081628 2.155310 1.087625 20 H 2.707648 5.630152 4.173704 2.160819 2.635142 21 H 3.204542 5.495637 3.133693 2.158258 3.324775 11 12 13 14 15 11 C 0.000000 12 C 1.396363 0.000000 13 C 2.417379 1.398361 0.000000 14 C 2.790747 2.420086 1.394910 0.000000 15 H 3.878335 3.404955 2.154301 1.087589 0.000000 16 H 3.403724 2.159216 1.086716 2.152309 2.476739 17 H 2.157037 1.086541 2.158966 3.404964 4.302346 18 H 1.086678 2.157674 3.404190 3.877414 4.965002 19 H 2.155883 3.404067 3.877276 3.400561 4.299267 20 H 4.024936 4.821014 4.580041 3.425078 3.770670 21 H 4.508785 4.822835 4.106491 2.758076 2.621991 16 17 18 19 20 16 H 0.000000 17 H 2.489280 0.000000 18 H 4.304667 2.487506 0.000000 19 H 4.963980 4.301902 2.478767 0.000000 20 H 5.534305 5.887346 4.702660 2.386865 0.000000 21 H 4.826985 5.889605 5.428197 3.607702 1.764976 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.274808 0.206172 -1.413700 2 7 0 1.473095 0.098903 -0.563846 3 6 0 3.298976 -1.122371 -0.250106 4 6 0 3.853551 -0.510412 0.659965 5 7 0 2.584507 1.161466 1.107183 6 7 0 1.738031 0.951146 0.316997 7 1 0 4.578504 -0.246265 1.399404 8 1 0 3.048270 -1.821714 -1.017858 9 6 0 -1.027043 0.032076 -0.656678 10 6 0 -1.868576 1.127812 -0.432335 11 6 0 -3.061721 0.973398 0.277988 12 6 0 -3.422312 -0.281097 0.774020 13 6 0 -2.586595 -1.380611 0.554792 14 6 0 -1.397133 -1.223952 -0.156835 15 1 0 -0.749383 -2.081173 -0.325481 16 1 0 -2.863043 -2.360407 0.934958 17 1 0 -4.349961 -0.402784 1.326497 18 1 0 -3.707283 1.831867 0.442763 19 1 0 -1.590370 2.106259 -0.817266 20 1 0 0.281256 1.158809 -1.955895 21 1 0 0.398838 -0.591279 -2.152128 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2019488 0.4814480 0.4576793 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 608.7295801999 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998529 0.053920 0.000087 0.005739 Ang= 6.22 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9969987. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1810. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 1823 577. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1810. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1812 954. Error on total polarization charges = 0.00827 SCF Done: E(RB3LYP) = -512.451103397 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000151069 0.000216555 0.000082910 2 7 0.000810696 -0.000484647 0.000465727 3 6 0.003416991 -0.002351405 -0.006580385 4 6 -0.003349408 0.002928406 0.006950797 5 7 -0.000134373 0.000247754 -0.001780306 6 7 -0.000438036 0.000283264 0.000771063 7 1 0.000556411 -0.000865043 0.000121470 8 1 -0.000443351 0.000161435 -0.000128638 9 6 -0.000170272 0.000213934 -0.000065670 10 6 0.000331090 -0.000109064 0.000122582 11 6 -0.000373731 -0.000337978 -0.000114785 12 6 -0.000073347 0.000293294 -0.000061526 13 6 0.000072678 -0.000068127 0.000112133 14 6 -0.000144100 -0.000126163 -0.000078646 15 1 0.000009178 0.000073560 -0.000003218 16 1 -0.000095033 0.000040571 -0.000056982 17 1 -0.000011089 -0.000057021 -0.000033132 18 1 0.000006688 -0.000020507 -0.000008167 19 1 0.000027877 -0.000025186 -0.000024402 20 1 0.000149534 -0.000030176 0.000195859 21 1 0.000002668 0.000016543 0.000113317 ------------------------------------------------------------------- Cartesian Forces: Max 0.006950797 RMS 0.001469108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007251029 RMS 0.000763670 Search for a saddle point. Step number 25 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03132 -0.00014 0.00413 0.00861 0.01089 Eigenvalues --- 0.01526 0.01645 0.01989 0.02097 0.02117 Eigenvalues --- 0.02125 0.02132 0.02136 0.02137 0.02140 Eigenvalues --- 0.02146 0.02822 0.04994 0.06021 0.06558 Eigenvalues --- 0.10310 0.13518 0.14758 0.15649 0.15998 Eigenvalues --- 0.15998 0.16000 0.16002 0.16013 0.22000 Eigenvalues --- 0.22002 0.22437 0.22664 0.23632 0.24003 Eigenvalues --- 0.25066 0.26210 0.31294 0.34192 0.34205 Eigenvalues --- 0.35115 0.35135 0.35205 0.35205 0.35217 Eigenvalues --- 0.36119 0.36461 0.36468 0.41813 0.41874 Eigenvalues --- 0.45593 0.45830 0.46059 0.46330 0.65191 Eigenvalues --- 0.70238 0.86773 Eigenvectors required to have negative eigenvalues: R5 R9 A17 D1 D5 1 0.66669 0.63491 0.20434 -0.10453 -0.10431 D3 A12 A16 D13 D14 1 -0.10228 0.09077 -0.08374 0.07715 0.07636 RFO step: Lambda0=4.606308584D-06 Lambda=-1.91210784D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14952433 RMS(Int)= 0.01807685 Iteration 2 RMS(Cart)= 0.05554361 RMS(Int)= 0.00118064 Iteration 3 RMS(Cart)= 0.00125531 RMS(Int)= 0.00092108 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00092108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78352 -0.00012 0.00000 0.00504 0.00504 2.78855 R2 2.86480 0.00049 0.00000 -0.00050 -0.00050 2.86429 R3 2.07141 -0.00002 0.00000 0.00040 0.00040 2.07181 R4 2.06715 -0.00006 0.00000 -0.00226 -0.00226 2.06489 R5 4.19323 -0.00038 0.00000 0.06459 0.06530 4.25852 R6 2.36962 0.00023 0.00000 -0.00067 -0.00019 2.36944 R7 2.32235 0.00725 0.00000 0.02093 0.02063 2.34298 R8 2.01889 -0.00021 0.00000 -0.00196 -0.00196 2.01693 R9 4.05550 0.00047 0.00000 -0.05683 -0.05766 3.99784 R10 2.01953 0.00000 0.00000 0.00037 0.00037 2.01990 R11 2.22406 -0.00092 0.00000 -0.00057 -0.00065 2.22342 R12 2.64504 -0.00013 0.00000 0.00091 0.00092 2.64596 R13 2.64860 0.00019 0.00000 0.00007 0.00008 2.64868 R14 2.64021 0.00041 0.00000 0.00051 0.00051 2.64072 R15 2.05531 -0.00002 0.00000 0.00000 0.00000 2.05532 R16 2.63874 -0.00026 0.00000 0.00005 0.00004 2.63878 R17 2.05352 -0.00002 0.00000 -0.00011 -0.00011 2.05342 R18 2.64252 0.00003 0.00000 -0.00083 -0.00084 2.64168 R19 2.05326 0.00004 0.00000 0.00017 0.00017 2.05344 R20 2.63600 0.00011 0.00000 0.00156 0.00156 2.63756 R21 2.05359 -0.00001 0.00000 -0.00007 -0.00007 2.05353 R22 2.05524 -0.00005 0.00000 0.00019 0.00019 2.05543 A1 1.98464 0.00021 0.00000 0.00071 0.00071 1.98535 A2 1.92186 -0.00025 0.00000 -0.01021 -0.01021 1.91165 A3 1.81744 -0.00013 0.00000 -0.00150 -0.00150 1.81594 A4 1.93035 0.00011 0.00000 0.00526 0.00525 1.93560 A5 1.92916 0.00003 0.00000 0.00227 0.00227 1.93143 A6 1.87443 0.00001 0.00000 0.00322 0.00319 1.87762 A7 2.48334 0.00012 0.00000 0.03534 0.03016 2.51350 A8 2.12666 -0.00085 0.00000 -0.01395 -0.01838 2.10828 A9 1.67186 0.00074 0.00000 -0.01355 -0.01526 1.65660 A10 1.77416 -0.00080 0.00000 -0.01988 -0.01913 1.75503 A11 1.63642 0.00001 0.00000 -0.01588 -0.01631 1.62011 A12 2.87258 0.00080 0.00000 0.03591 0.03539 2.90797 A13 1.84980 -0.00106 0.00000 0.01351 0.01307 1.86288 A14 2.79810 -0.00050 0.00000 -0.02452 -0.02429 2.77381 A15 1.63523 0.00156 0.00000 0.01101 0.01123 1.64646 A16 1.71750 0.00055 0.00000 0.02311 0.02271 1.74021 A17 2.41139 0.00057 0.00000 -0.00286 -0.00150 2.40989 A18 2.10185 0.00007 0.00000 0.00147 0.00140 2.10325 A19 2.10337 0.00014 0.00000 0.00021 0.00014 2.10351 A20 2.07788 -0.00021 0.00000 -0.00191 -0.00194 2.07594 A21 2.10413 0.00009 0.00000 0.00086 0.00088 2.10501 A22 2.08718 -0.00007 0.00000 -0.00137 -0.00138 2.08580 A23 2.09187 -0.00002 0.00000 0.00049 0.00047 2.09234 A24 2.09489 0.00006 0.00000 0.00020 0.00020 2.09509 A25 2.09106 -0.00002 0.00000 0.00036 0.00035 2.09141 A26 2.09724 -0.00004 0.00000 -0.00056 -0.00057 2.09667 A27 2.09022 -0.00008 0.00000 -0.00012 -0.00013 2.09009 A28 2.09638 0.00009 0.00000 0.00053 0.00053 2.09691 A29 2.09659 -0.00001 0.00000 -0.00042 -0.00042 2.09617 A30 2.09589 0.00005 0.00000 -0.00041 -0.00041 2.09548 A31 2.09676 -0.00015 0.00000 -0.00133 -0.00134 2.09542 A32 2.09053 0.00009 0.00000 0.00172 0.00172 2.09225 A33 2.10336 0.00009 0.00000 0.00138 0.00140 2.10476 A34 2.08722 -0.00010 0.00000 -0.00087 -0.00088 2.08634 A35 2.09261 0.00001 0.00000 -0.00051 -0.00053 2.09208 D1 2.04289 -0.00001 0.00000 -0.10855 -0.10834 1.93455 D2 -1.16993 0.00005 0.00000 0.10097 0.10076 -1.06917 D3 -2.06285 0.00010 0.00000 -0.10910 -0.10890 -2.17175 D4 1.00751 0.00016 0.00000 0.10042 0.10021 1.10772 D5 -0.05800 -0.00007 0.00000 -0.11074 -0.11052 -0.16852 D6 3.01236 -0.00001 0.00000 0.09879 0.09858 3.11095 D7 1.89299 -0.00001 0.00000 -0.27939 -0.27941 1.61358 D8 -1.23435 -0.00001 0.00000 -0.25982 -0.25982 -1.49417 D9 -0.27989 0.00008 0.00000 -0.27052 -0.27051 -0.55040 D10 2.87595 0.00007 0.00000 -0.25094 -0.25092 2.62503 D11 -2.35348 -0.00002 0.00000 -0.27929 -0.27930 -2.63278 D12 0.80237 -0.00003 0.00000 -0.25972 -0.25971 0.54265 D13 3.09051 0.00001 0.00000 0.15918 0.16026 -3.03241 D14 -0.04734 -0.00003 0.00000 0.14801 0.15043 0.10309 D15 0.00972 -0.00001 0.00000 -0.01914 -0.01932 -0.00960 D16 -3.12812 -0.00005 0.00000 -0.03031 -0.02915 3.12591 D17 -3.11050 -0.00006 0.00000 -0.09495 -0.09032 3.08236 D18 -0.01269 -0.00001 0.00000 0.03574 0.03460 0.02191 D19 -0.00554 0.00001 0.00000 0.00677 0.00740 0.00186 D20 -3.13029 -0.00011 0.00000 0.00557 0.00531 -3.12498 D21 3.12199 0.00011 0.00000 0.04686 0.04772 -3.11347 D22 -0.00276 -0.00001 0.00000 0.04567 0.04563 0.04287 D23 0.00170 -0.00001 0.00000 0.00570 0.00453 0.00624 D24 3.13761 0.00002 0.00000 0.00571 0.00490 -3.14068 D25 0.00988 0.00001 0.00000 -0.03241 -0.03134 -0.02146 D26 -3.12899 -0.00001 0.00000 0.02109 0.02109 -3.10789 D27 0.01519 0.00001 0.00000 0.02741 0.02741 0.04260 D28 -0.00144 0.00000 0.00000 0.00182 0.00183 0.00039 D29 -3.14044 0.00002 0.00000 0.00814 0.00814 -3.13230 D30 3.12694 0.00001 0.00000 -0.02062 -0.02061 3.10633 D31 -0.01329 -0.00000 0.00000 -0.02611 -0.02610 -0.03939 D32 -0.00060 -0.00000 0.00000 -0.00134 -0.00135 -0.00195 D33 -3.14083 -0.00001 0.00000 -0.00683 -0.00684 3.13552 D34 0.00281 -0.00001 0.00000 -0.00194 -0.00194 0.00087 D35 -3.13868 0.00001 0.00000 0.00495 0.00495 -3.13374 D36 -3.14138 -0.00003 0.00000 -0.00827 -0.00828 3.13353 D37 0.00031 -0.00000 0.00000 -0.00139 -0.00139 -0.00108 D38 -0.00212 0.00002 0.00000 0.00154 0.00154 -0.00058 D39 -3.14144 0.00002 0.00000 0.00507 0.00507 -3.13637 D40 3.13937 -0.00000 0.00000 -0.00537 -0.00537 3.13400 D41 0.00005 -0.00000 0.00000 -0.00183 -0.00183 -0.00179 D42 0.00010 -0.00002 0.00000 -0.00106 -0.00106 -0.00097 D43 -3.13769 0.00001 0.00000 0.00426 0.00426 -3.13343 D44 3.13942 -0.00002 0.00000 -0.00459 -0.00459 3.13482 D45 0.00163 0.00000 0.00000 0.00072 0.00072 0.00236 D46 0.00127 0.00001 0.00000 0.00097 0.00098 0.00225 D47 3.14149 0.00002 0.00000 0.00648 0.00649 -3.13521 D48 3.13907 -0.00001 0.00000 -0.00434 -0.00434 3.13473 D49 -0.00390 -0.00001 0.00000 0.00117 0.00117 -0.00272 Item Value Threshold Converged? Maximum Force 0.007251 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 0.809956 0.001800 NO RMS Displacement 0.199081 0.001200 NO Predicted change in Energy=-1.468842D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084378 0.548118 -0.147038 2 7 0 0.208891 0.318143 1.305243 3 6 0 1.146368 -1.007898 2.867638 4 6 0 0.614294 -0.560456 3.894246 5 7 0 -0.669292 1.005819 3.282030 6 7 0 -0.486944 0.969086 2.120245 7 1 0 0.384388 -0.452183 4.932483 8 1 0 1.711365 -1.551302 2.143308 9 6 0 -1.298644 0.257314 -0.694838 10 6 0 -2.254056 1.276409 -0.790435 11 6 0 -3.542291 1.002440 -1.257491 12 6 0 -3.887911 -0.297262 -1.633272 13 6 0 -2.940704 -1.321199 -1.540918 14 6 0 -1.654331 -1.043811 -1.075754 15 1 0 -0.918034 -1.841756 -1.010811 16 1 0 -3.202018 -2.332943 -1.839186 17 1 0 -4.887681 -0.511268 -2.001278 18 1 0 -4.271599 1.804365 -1.333460 19 1 0 -1.985335 2.291083 -0.505550 20 1 0 0.390933 1.573892 -0.383279 21 1 0 0.822944 -0.126590 -0.586659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.475639 0.000000 3 C 3.554895 2.253514 0.000000 4 C 4.223946 2.763915 1.239852 0.000000 5 N 3.540623 2.269756 2.742882 2.115566 0.000000 6 N 2.375751 1.253851 2.671100 2.588302 1.176582 7 H 5.185763 3.712287 2.270027 1.068886 2.441312 8 H 3.507183 2.540591 1.067315 2.291533 3.674654 9 C 1.515719 2.505331 4.502230 5.038628 4.095341 10 C 2.532320 3.372870 5.492034 5.792041 4.378318 11 C 3.819980 4.594261 6.560615 6.801488 5.372279 12 C 4.324655 5.079112 6.790225 7.133903 6.018116 13 C 3.819473 4.550607 6.019774 6.538941 5.816799 14 C 2.533745 3.315971 4.836894 5.484633 4.915442 15 H 2.731745 3.361432 4.472073 5.296163 5.157425 16 H 4.686606 5.343219 6.543576 7.111834 6.617317 17 H 5.411274 6.131562 7.769346 8.064202 6.928903 18 H 4.686181 5.407994 7.410291 7.536129 5.909064 19 H 2.729499 3.462093 5.662970 5.852141 4.210657 20 H 1.096357 2.112143 4.219571 4.785661 3.857625 21 H 1.092693 2.038171 3.579591 4.506693 4.298357 6 7 8 9 10 6 N 0.000000 7 H 3.269237 0.000000 8 H 3.344466 3.278479 0.000000 9 C 3.014990 5.916310 4.515121 0.000000 10 C 3.418945 6.534616 5.685716 1.400181 0.000000 11 C 4.554707 7.473320 6.759285 2.430173 1.397408 12 C 5.221025 7.834901 6.869284 2.809362 2.419979 13 C 4.966936 7.329144 5.938705 2.429797 2.789674 14 C 3.953347 6.372230 4.684850 1.401619 2.413400 15 H 4.229679 6.240990 4.116621 2.156571 3.399482 16 H 5.826844 7.890188 6.372798 3.412007 3.876330 17 H 6.208453 8.710640 7.861722 3.895984 3.405571 18 H 5.191279 8.126024 7.690531 3.411695 2.155015 19 H 3.299643 6.535541 5.953651 2.154899 1.087627 20 H 2.721045 5.688791 4.230132 2.164513 2.692627 21 H 3.200569 5.546104 3.204968 2.158755 3.387899 11 12 13 14 15 11 C 0.000000 12 C 1.396385 0.000000 13 C 2.416927 1.397919 0.000000 14 C 2.790083 2.420132 1.395735 0.000000 15 H 3.877760 3.404862 2.154806 1.087689 0.000000 16 H 3.402783 2.157973 1.086681 2.154071 2.478719 17 H 2.157454 1.086631 2.158388 3.405106 4.302246 18 H 1.086621 2.157300 3.403450 3.876675 4.964343 19 H 2.156416 3.404568 3.877280 3.399443 4.298229 20 H 4.069528 4.834481 4.563057 3.393375 3.711313 21 H 4.558509 4.828735 4.062358 2.686522 2.480465 16 17 18 19 20 16 H 0.000000 17 H 2.487214 0.000000 18 H 4.303148 2.487508 0.000000 19 H 4.963922 4.302789 2.479785 0.000000 20 H 5.503846 5.901660 4.763944 2.485148 0.000000 21 H 4.757850 5.895792 5.499151 3.706501 1.766249 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275358 -0.254114 -1.473541 2 7 0 1.489311 -0.093312 -0.650152 3 6 0 3.289888 -1.169551 0.173231 4 6 0 3.765341 -0.289349 0.905639 5 7 0 2.495004 1.394069 0.738398 6 7 0 1.698137 0.967220 -0.014694 7 1 0 4.436193 0.183383 1.590474 8 1 0 3.071245 -2.061540 -0.370564 9 6 0 -1.014755 -0.165910 -0.682825 10 6 0 -1.678902 1.058490 -0.540491 11 6 0 -2.846770 1.150101 0.221376 12 6 0 -3.361861 0.014833 0.850454 13 6 0 -2.705377 -1.211810 0.714246 14 6 0 -1.540133 -1.300243 -0.048946 15 1 0 -1.035197 -2.257469 -0.157696 16 1 0 -3.106039 -2.099975 1.195398 17 1 0 -4.272558 0.083138 1.439294 18 1 0 -3.355979 2.105215 0.317338 19 1 0 -1.284105 1.942793 -1.035543 20 1 0 0.285514 0.479148 -2.288539 21 1 0 0.387028 -1.245215 -1.919889 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0990943 0.4967824 0.4693902 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 610.1933520741 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.993253 0.115442 0.003384 0.010463 Ang= 13.32 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9774075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 704. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1416 159. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1796 973. Error on total polarization charges = 0.00831 SCF Done: E(RB3LYP) = -512.450823743 A.U. after 14 cycles NFock= 14 Conv=0.88D-08 -V/T= 2.0099 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000266893 -0.000180122 -0.000047001 2 7 -0.000002860 -0.000323226 0.000576233 3 6 -0.006220153 0.004628212 0.009620333 4 6 0.005231572 -0.003848156 -0.010594128 5 7 -0.001140960 0.001152320 0.001023078 6 7 0.000588121 -0.000243839 -0.000034550 7 1 0.000664274 -0.000831715 0.000443116 8 1 0.000383589 -0.000098444 -0.000154309 9 6 -0.000110926 -0.001393898 0.000302243 10 6 -0.000220580 0.000430880 -0.000585709 11 6 0.000690324 0.000419878 0.000082211 12 6 0.000029271 -0.000450369 0.000014219 13 6 -0.000071842 0.000244185 -0.000454273 14 6 0.000121901 0.000076081 0.000031823 15 1 -0.000120029 0.000018676 0.000177325 16 1 0.000062030 -0.000045154 0.000121146 17 1 -0.000000778 0.000003193 0.000101960 18 1 0.000025053 0.000041858 0.000087418 19 1 -0.000232043 0.000082126 0.000101645 20 1 0.000001828 0.000120823 -0.000115582 21 1 0.000055315 0.000196691 -0.000697200 ------------------------------------------------------------------- Cartesian Forces: Max 0.010594128 RMS 0.002245645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011706881 RMS 0.001229509 Search for a saddle point. Step number 26 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03125 0.00026 0.00429 0.00858 0.01084 Eigenvalues --- 0.01518 0.01644 0.01991 0.02098 0.02117 Eigenvalues --- 0.02125 0.02132 0.02136 0.02137 0.02140 Eigenvalues --- 0.02147 0.02833 0.04995 0.06025 0.06559 Eigenvalues --- 0.10310 0.13519 0.14757 0.15640 0.15997 Eigenvalues --- 0.15998 0.16000 0.16002 0.16013 0.22000 Eigenvalues --- 0.22002 0.22437 0.22648 0.23628 0.23840 Eigenvalues --- 0.25050 0.26197 0.31294 0.34192 0.34205 Eigenvalues --- 0.35115 0.35135 0.35205 0.35205 0.35217 Eigenvalues --- 0.36117 0.36461 0.36469 0.41813 0.41872 Eigenvalues --- 0.45593 0.45830 0.46060 0.46330 0.65301 Eigenvalues --- 0.70298 0.86788 Eigenvectors required to have negative eigenvalues: R5 R9 A17 D1 D5 1 0.66782 0.63435 0.20532 -0.10752 -0.10719 D3 A12 A16 D14 D13 1 -0.10521 0.08892 -0.08437 0.08236 0.08003 RFO step: Lambda0=5.990439965D-06 Lambda=-5.41279667D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13195438 RMS(Int)= 0.00429442 Iteration 2 RMS(Cart)= 0.00723399 RMS(Int)= 0.00033289 Iteration 3 RMS(Cart)= 0.00002219 RMS(Int)= 0.00033273 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00033273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78855 0.00075 0.00000 -0.00261 -0.00261 2.78594 R2 2.86429 -0.00004 0.00000 0.00121 0.00121 2.86550 R3 2.07181 0.00014 0.00000 -0.00008 -0.00008 2.07174 R4 2.06489 0.00020 0.00000 0.00155 0.00155 2.06644 R5 4.25852 -0.00106 0.00000 -0.04010 -0.03984 4.21869 R6 2.36944 0.00030 0.00000 0.00020 0.00040 2.36983 R7 2.34298 -0.01171 0.00000 -0.01228 -0.01239 2.33059 R8 2.01693 0.00036 0.00000 0.00111 0.00111 2.01804 R9 3.99784 0.00110 0.00000 0.03991 0.03959 4.03744 R10 2.01990 0.00020 0.00000 0.00012 0.00012 2.02002 R11 2.22342 0.00079 0.00000 -0.00014 -0.00016 2.22325 R12 2.64596 0.00034 0.00000 -0.00057 -0.00056 2.64540 R13 2.64868 -0.00023 0.00000 0.00009 0.00010 2.64878 R14 2.64072 -0.00065 0.00000 -0.00017 -0.00017 2.64055 R15 2.05532 0.00005 0.00000 0.00000 0.00000 2.05532 R16 2.63878 0.00037 0.00000 -0.00018 -0.00018 2.63860 R17 2.05342 0.00001 0.00000 0.00005 0.00005 2.05346 R18 2.64168 -0.00014 0.00000 0.00055 0.00054 2.64223 R19 2.05344 -0.00003 0.00000 -0.00008 -0.00008 2.05336 R20 2.63756 -0.00005 0.00000 -0.00094 -0.00094 2.63662 R21 2.05353 -0.00001 0.00000 0.00002 0.00002 2.05355 R22 2.05543 -0.00008 0.00000 -0.00028 -0.00028 2.05515 A1 1.98535 0.00044 0.00000 0.00132 0.00132 1.98667 A2 1.91165 -0.00002 0.00000 0.00577 0.00576 1.91741 A3 1.81594 0.00028 0.00000 0.00127 0.00128 1.81721 A4 1.93560 -0.00007 0.00000 -0.00252 -0.00253 1.93306 A5 1.93143 -0.00053 0.00000 -0.00265 -0.00265 1.92877 A6 1.87762 -0.00010 0.00000 -0.00318 -0.00319 1.87443 A7 2.51350 -0.00097 0.00000 -0.01536 -0.01716 2.49634 A8 2.10828 0.00168 0.00000 0.01330 0.01152 2.11980 A9 1.65660 -0.00072 0.00000 0.01109 0.01043 1.66703 A10 1.75503 0.00155 0.00000 0.01080 0.01108 1.76610 A11 1.62011 -0.00069 0.00000 0.00553 0.00539 1.62550 A12 2.90797 -0.00086 0.00000 -0.01624 -0.01640 2.89157 A13 1.86288 0.00146 0.00000 -0.00741 -0.00759 1.85529 A14 2.77381 -0.00187 0.00000 0.00385 0.00394 2.77775 A15 1.64646 0.00042 0.00000 0.00356 0.00365 1.65011 A16 1.74021 -0.00146 0.00000 -0.01498 -0.01513 1.72507 A17 2.40989 -0.00083 0.00000 0.00084 0.00139 2.41128 A18 2.10325 -0.00042 0.00000 -0.00119 -0.00123 2.10201 A19 2.10351 0.00025 0.00000 0.00065 0.00060 2.10412 A20 2.07594 0.00018 0.00000 0.00101 0.00099 2.07693 A21 2.10501 -0.00014 0.00000 -0.00053 -0.00052 2.10449 A22 2.08580 0.00029 0.00000 0.00129 0.00128 2.08708 A23 2.09234 -0.00015 0.00000 -0.00073 -0.00073 2.09161 A24 2.09509 0.00004 0.00000 0.00009 0.00009 2.09518 A25 2.09141 -0.00010 0.00000 -0.00050 -0.00050 2.09091 A26 2.09667 0.00006 0.00000 0.00044 0.00044 2.09710 A27 2.09009 0.00003 0.00000 -0.00014 -0.00014 2.08995 A28 2.09691 -0.00003 0.00000 0.00000 0.00000 2.09691 A29 2.09617 -0.00000 0.00000 0.00015 0.00015 2.09633 A30 2.09548 -0.00003 0.00000 0.00036 0.00036 2.09584 A31 2.09542 0.00012 0.00000 0.00051 0.00051 2.09593 A32 2.09225 -0.00008 0.00000 -0.00084 -0.00084 2.09141 A33 2.10476 -0.00009 0.00000 -0.00078 -0.00077 2.10399 A34 2.08634 0.00005 0.00000 0.00030 0.00029 2.08662 A35 2.09208 0.00004 0.00000 0.00050 0.00049 2.09257 D1 1.93455 -0.00028 0.00000 0.07477 0.07481 2.00936 D2 -1.06917 -0.00031 0.00000 -0.05582 -0.05587 -1.12504 D3 -2.17175 -0.00007 0.00000 0.07692 0.07697 -2.09478 D4 1.10772 -0.00009 0.00000 -0.05367 -0.05371 1.05401 D5 -0.16852 -0.00005 0.00000 0.07645 0.07649 -0.09203 D6 3.11095 -0.00008 0.00000 -0.05414 -0.05419 3.05676 D7 1.61358 0.00027 0.00000 0.18335 0.18335 1.79693 D8 -1.49417 0.00007 0.00000 0.16690 0.16690 -1.32727 D9 -0.55040 0.00002 0.00000 0.17668 0.17668 -0.37372 D10 2.62503 -0.00018 0.00000 0.16023 0.16024 2.78527 D11 -2.63278 0.00055 0.00000 0.18401 0.18400 -2.44878 D12 0.54265 0.00034 0.00000 0.16756 0.16755 0.71021 D13 -3.03241 -0.00017 0.00000 -0.10092 -0.10040 -3.13282 D14 0.10309 -0.00017 0.00000 -0.09757 -0.09681 0.00628 D15 -0.00960 -0.00002 0.00000 0.01223 0.01221 0.00261 D16 3.12591 -0.00002 0.00000 0.01558 0.01580 -3.14147 D17 3.08236 -0.00007 0.00000 0.05305 0.05466 3.13702 D18 0.02191 0.00002 0.00000 -0.02170 -0.02214 -0.00023 D19 0.00186 0.00001 0.00000 -0.00477 -0.00457 -0.00271 D20 -3.12498 0.00004 0.00000 -0.00453 -0.00461 -3.12959 D21 -3.11347 -0.00009 0.00000 -0.02104 -0.02077 -3.13424 D22 0.04287 -0.00006 0.00000 -0.02079 -0.02082 0.02206 D23 0.00624 0.00001 0.00000 -0.00270 -0.00310 0.00314 D24 -3.14068 -0.00003 0.00000 -0.00274 -0.00303 3.13948 D25 -0.02146 -0.00001 0.00000 0.01987 0.02024 -0.00122 D26 -3.10789 -0.00015 0.00000 -0.01625 -0.01625 -3.12414 D27 0.04260 -0.00022 0.00000 -0.02076 -0.02076 0.02184 D28 0.00039 0.00005 0.00000 -0.00007 -0.00006 0.00033 D29 -3.13230 -0.00002 0.00000 -0.00457 -0.00458 -3.13688 D30 3.10633 0.00018 0.00000 0.01645 0.01646 3.12279 D31 -0.03939 0.00023 0.00000 0.02050 0.02051 -0.01888 D32 -0.00195 -0.00001 0.00000 0.00030 0.00029 -0.00165 D33 3.13552 0.00004 0.00000 0.00435 0.00434 3.13986 D34 0.00087 -0.00002 0.00000 0.00051 0.00051 0.00138 D35 -3.13374 -0.00009 0.00000 -0.00418 -0.00418 -3.13792 D36 3.13353 0.00005 0.00000 0.00505 0.00505 3.13857 D37 -0.00108 -0.00002 0.00000 0.00035 0.00035 -0.00073 D38 -0.00058 -0.00005 0.00000 -0.00118 -0.00118 -0.00176 D39 -3.13637 -0.00007 0.00000 -0.00370 -0.00370 -3.14007 D40 3.13400 0.00002 0.00000 0.00353 0.00353 3.13753 D41 -0.00179 -0.00001 0.00000 0.00100 0.00100 -0.00078 D42 -0.00097 0.00009 0.00000 0.00141 0.00141 0.00044 D43 -3.13343 -0.00005 0.00000 -0.00317 -0.00317 -3.13661 D44 3.13482 0.00011 0.00000 0.00393 0.00393 3.13875 D45 0.00236 -0.00003 0.00000 -0.00065 -0.00065 0.00170 D46 0.00225 -0.00006 0.00000 -0.00097 -0.00097 0.00128 D47 -3.13521 -0.00011 0.00000 -0.00504 -0.00503 -3.14024 D48 3.13473 0.00008 0.00000 0.00361 0.00361 3.13834 D49 -0.00272 0.00003 0.00000 -0.00045 -0.00045 -0.00318 Item Value Threshold Converged? Maximum Force 0.011707 0.000450 NO RMS Force 0.001230 0.000300 NO Maximum Displacement 0.535551 0.001800 NO RMS Displacement 0.131218 0.001200 NO Predicted change in Energy=-3.317396D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028695 0.604737 -0.085046 2 7 0 0.152377 0.294381 1.350856 3 6 0 1.218205 -1.021074 2.805967 4 6 0 0.726209 -0.645796 3.872795 5 7 0 -0.668839 0.895668 3.380414 6 7 0 -0.528310 0.900317 2.212351 7 1 0 0.546124 -0.590063 4.924991 8 1 0 1.778493 -1.512349 2.041025 9 6 0 -1.336568 0.289251 -0.664591 10 6 0 -2.256297 1.315214 -0.911923 11 6 0 -3.522777 1.025740 -1.426441 12 6 0 -3.881940 -0.296111 -1.697244 13 6 0 -2.969134 -1.326830 -1.453558 14 6 0 -1.704678 -1.034621 -0.941250 15 1 0 -0.996618 -1.838578 -0.754047 16 1 0 -3.241142 -2.357126 -1.666645 17 1 0 -4.865848 -0.522913 -2.098695 18 1 0 -4.225601 1.832323 -1.616861 19 1 0 -1.979003 2.346312 -0.704850 20 1 0 0.293674 1.653460 -0.263583 21 1 0 0.797701 -0.011942 -0.558442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.474257 0.000000 3 C 3.523657 2.232434 0.000000 4 C 4.208904 2.751980 1.233294 0.000000 5 N 3.546916 2.270474 2.750423 2.136519 0.000000 6 N 2.382364 1.254061 2.663539 2.592558 1.176496 7 H 5.176461 3.702934 2.264448 1.068949 2.463585 8 H 3.473331 2.526828 1.067900 2.283330 3.685369 9 C 1.516360 2.505796 4.504286 5.071217 4.144354 10 C 2.531737 3.458899 5.599385 5.969458 4.595672 11 C 3.819626 4.664228 6.676799 6.994985 5.591756 12 C 4.324786 5.090708 6.842219 7.237586 6.125925 13 C 3.819785 4.498544 5.980874 6.518390 5.796391 14 C 2.534791 3.235529 4.752375 5.406979 4.845179 15 H 2.732877 3.209411 4.271704 5.079225 4.967626 16 H 4.686782 5.258495 6.455623 7.025234 6.532244 17 H 5.411371 6.144099 7.830682 8.181986 7.046126 18 H 4.685345 5.508112 7.572206 7.797296 6.204888 19 H 2.729119 3.602656 5.821277 6.101288 4.528827 20 H 1.096316 2.115059 4.174929 4.752188 3.844398 21 H 1.093511 2.038552 3.537573 4.476912 4.299893 6 7 8 9 10 6 N 0.000000 7 H 3.276287 0.000000 8 H 3.342402 3.269037 0.000000 9 C 3.050161 5.963317 4.502192 0.000000 10 C 3.594324 6.749312 5.744088 1.399884 0.000000 11 C 4.714167 7.714108 6.824125 2.429474 1.397318 12 C 5.288024 7.971709 6.891617 2.808547 2.419878 13 C 4.935251 7.320229 5.898008 2.428881 2.789606 14 C 3.882399 6.298930 4.610279 1.401672 2.413891 15 H 4.064526 6.015838 3.952226 2.156670 3.399723 16 H 5.746042 7.804842 6.297396 3.410986 3.876287 17 H 6.278928 8.867137 7.890725 3.895136 3.405421 18 H 5.403837 8.451813 7.785635 3.410924 2.154645 19 H 3.564474 6.833276 6.045484 2.155421 1.087628 20 H 2.715351 5.658483 4.187870 2.163229 2.652754 21 H 3.204343 5.519560 3.157594 2.158029 3.348611 11 12 13 14 15 11 C 0.000000 12 C 1.396288 0.000000 13 C 2.416990 1.398205 0.000000 14 C 2.790337 2.420205 1.395240 0.000000 15 H 3.877874 3.404982 2.154535 1.087539 0.000000 16 H 3.403057 2.158550 1.086694 2.153123 2.477825 17 H 2.157334 1.086590 2.158705 3.405073 4.302324 18 H 1.086645 2.157498 3.403766 3.876967 4.964503 19 H 2.155886 3.404175 3.877228 3.400271 4.298930 20 H 4.038758 4.826174 4.576471 3.417370 3.754961 21 H 4.527332 4.824589 4.088913 2.730259 2.567964 16 17 18 19 20 16 H 0.000000 17 H 2.488107 0.000000 18 H 4.303849 2.487814 0.000000 19 H 4.963907 4.302223 2.478538 0.000000 20 H 5.527052 5.892784 4.720931 2.416572 0.000000 21 H 4.800026 5.891456 5.454826 3.645941 1.764809 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275938 0.045198 -1.450357 2 7 0 1.481531 0.037588 -0.601874 3 6 0 3.306348 -1.149102 -0.106326 4 6 0 3.827911 -0.437478 0.755404 5 7 0 2.547195 1.256480 0.989889 6 7 0 1.720962 0.968703 0.203336 7 1 0 4.537829 -0.108370 1.483661 8 1 0 3.065468 -1.920751 -0.804141 9 6 0 -1.022158 -0.038377 -0.671057 10 6 0 -1.806224 1.104574 -0.474646 11 6 0 -2.992388 1.035131 0.260671 12 6 0 -3.404932 -0.181002 0.808803 13 6 0 -2.627946 -1.327508 0.616982 14 6 0 -1.444819 -1.255467 -0.119031 15 1 0 -0.843463 -2.149387 -0.267414 16 1 0 -2.946130 -2.277832 1.037159 17 1 0 -4.327764 -0.237136 1.379687 18 1 0 -3.593045 1.929511 0.402423 19 1 0 -1.489467 2.053009 -0.902512 20 1 0 0.283092 0.928482 -2.099715 21 1 0 0.395271 -0.832738 -2.091259 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1655558 0.4859704 0.4612008 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 609.0259669053 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997189 -0.074528 -0.002238 -0.007344 Ang= -8.59 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10035723. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 461. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1291 465. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 461. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1820 955. Error on total polarization charges = 0.00829 SCF Done: E(RB3LYP) = -512.451129189 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000042995 -0.000128630 -0.000050582 2 7 0.000298964 -0.000344628 0.000345191 3 6 -0.000427795 0.000102334 0.000058793 4 6 0.000080395 0.000307726 -0.000326049 5 7 -0.000379779 0.000459186 -0.000183027 6 7 0.000008841 -0.000038570 0.000016302 7 1 0.000341993 -0.000507253 0.000126091 8 1 -0.000010261 0.000057406 -0.000073764 9 6 0.000063375 -0.000000147 -0.000053453 10 6 0.000035440 0.000019944 -0.000024206 11 6 -0.000015728 0.000006175 0.000008782 12 6 0.000013644 0.000030152 0.000008991 13 6 0.000044258 -0.000012931 0.000033564 14 6 -0.000056080 -0.000015704 0.000085179 15 1 0.000023599 -0.000015447 0.000004003 16 1 0.000007599 0.000002332 -0.000009350 17 1 0.000011057 0.000000843 -0.000012471 18 1 0.000002812 0.000009259 -0.000004477 19 1 -0.000002151 -0.000013666 0.000016655 20 1 -0.000108377 0.000001048 0.000056889 21 1 0.000025201 0.000080573 -0.000023061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507253 RMS 0.000158920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000622703 RMS 0.000129068 Search for a saddle point. Step number 27 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03139 0.00067 0.00428 0.00868 0.01087 Eigenvalues --- 0.01525 0.01647 0.01992 0.02097 0.02117 Eigenvalues --- 0.02125 0.02132 0.02136 0.02138 0.02140 Eigenvalues --- 0.02147 0.02832 0.04995 0.06027 0.06559 Eigenvalues --- 0.10311 0.13518 0.14662 0.15637 0.15998 Eigenvalues --- 0.15998 0.16000 0.16002 0.16013 0.22000 Eigenvalues --- 0.22002 0.22439 0.22662 0.23633 0.24053 Eigenvalues --- 0.25066 0.26216 0.31294 0.34192 0.34205 Eigenvalues --- 0.35115 0.35135 0.35205 0.35205 0.35217 Eigenvalues --- 0.36119 0.36461 0.36469 0.41813 0.41874 Eigenvalues --- 0.45593 0.45830 0.46060 0.46330 0.65321 Eigenvalues --- 0.70335 0.86779 Eigenvectors required to have negative eigenvalues: R5 R9 A17 D1 D5 1 0.66947 0.63150 0.20453 -0.10729 -0.10699 D3 A12 D14 A16 D13 1 -0.10488 0.09141 0.08332 -0.08319 0.08284 RFO step: Lambda0=5.164840830D-07 Lambda=-4.65016121D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05678944 RMS(Int)= 0.00080147 Iteration 2 RMS(Cart)= 0.00138423 RMS(Int)= 0.00004993 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00004993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78594 -0.00005 0.00000 -0.00227 -0.00227 2.78368 R2 2.86550 -0.00013 0.00000 -0.00009 -0.00009 2.86541 R3 2.07174 -0.00003 0.00000 -0.00031 -0.00031 2.07143 R4 2.06644 -0.00002 0.00000 0.00035 0.00035 2.06679 R5 4.21869 -0.00061 0.00000 -0.00858 -0.00853 4.21015 R6 2.36983 0.00009 0.00000 -0.00035 -0.00032 2.36951 R7 2.33059 -0.00034 0.00000 0.00071 0.00069 2.33128 R8 2.01804 0.00002 0.00000 0.00003 0.00003 2.01807 R9 4.03744 0.00050 0.00000 0.02459 0.02454 4.06197 R10 2.02002 0.00004 0.00000 0.00004 0.00004 2.02006 R11 2.22325 0.00002 0.00000 -0.00136 -0.00136 2.22189 R12 2.64540 -0.00003 0.00000 -0.00070 -0.00070 2.64469 R13 2.64878 -0.00002 0.00000 0.00023 0.00023 2.64901 R14 2.64055 -0.00002 0.00000 0.00052 0.00052 2.64107 R15 2.05532 -0.00001 0.00000 -0.00010 -0.00010 2.05522 R16 2.63860 0.00000 0.00000 -0.00048 -0.00048 2.63813 R17 2.05346 0.00001 0.00000 0.00003 0.00003 2.05349 R18 2.64223 0.00003 0.00000 0.00053 0.00053 2.64276 R19 2.05336 -0.00001 0.00000 -0.00002 -0.00002 2.05334 R20 2.63662 -0.00005 0.00000 -0.00061 -0.00061 2.63602 R21 2.05355 -0.00000 0.00000 0.00001 0.00001 2.05357 R22 2.05515 0.00003 0.00000 0.00010 0.00010 2.05525 A1 1.98667 -0.00007 0.00000 -0.00086 -0.00086 1.98581 A2 1.91741 0.00002 0.00000 0.00195 0.00195 1.91936 A3 1.81721 0.00003 0.00000 -0.00027 -0.00027 1.81694 A4 1.93306 -0.00000 0.00000 -0.00165 -0.00165 1.93142 A5 1.92877 0.00002 0.00000 0.00106 0.00106 1.92984 A6 1.87443 0.00000 0.00000 -0.00008 -0.00008 1.87435 A7 2.49634 -0.00018 0.00000 -0.00563 -0.00593 2.49041 A8 2.11980 0.00003 0.00000 0.00138 0.00107 2.12087 A9 1.66703 0.00015 0.00000 0.00445 0.00433 1.67136 A10 1.76610 0.00012 0.00000 0.00289 0.00294 1.76904 A11 1.62550 -0.00015 0.00000 -0.00124 -0.00127 1.62423 A12 2.89157 0.00003 0.00000 -0.00165 -0.00167 2.88990 A13 1.85529 0.00000 0.00000 -0.00372 -0.00375 1.85153 A14 2.77775 -0.00062 0.00000 -0.00254 -0.00252 2.77523 A15 1.65011 0.00062 0.00000 0.00628 0.00629 1.65640 A16 1.72507 -0.00028 0.00000 -0.00694 -0.00696 1.71811 A17 2.41128 0.00001 0.00000 0.00332 0.00342 2.41470 A18 2.10201 -0.00003 0.00000 -0.00011 -0.00011 2.10190 A19 2.10412 -0.00003 0.00000 -0.00030 -0.00030 2.10382 A20 2.07693 0.00006 0.00000 0.00043 0.00043 2.07735 A21 2.10449 -0.00002 0.00000 -0.00006 -0.00006 2.10442 A22 2.08708 0.00000 0.00000 -0.00014 -0.00014 2.08694 A23 2.09161 0.00002 0.00000 0.00021 0.00021 2.09181 A24 2.09518 -0.00003 0.00000 -0.00020 -0.00020 2.09497 A25 2.09091 0.00001 0.00000 -0.00002 -0.00002 2.09088 A26 2.09710 0.00002 0.00000 0.00023 0.00023 2.09733 A27 2.08995 0.00002 0.00000 0.00004 0.00004 2.08999 A28 2.09691 -0.00001 0.00000 0.00006 0.00006 2.09697 A29 2.09633 -0.00001 0.00000 -0.00010 -0.00010 2.09622 A30 2.09584 -0.00001 0.00000 0.00019 0.00019 2.09603 A31 2.09593 0.00001 0.00000 -0.00006 -0.00006 2.09586 A32 2.09141 0.00000 0.00000 -0.00013 -0.00013 2.09128 A33 2.10399 -0.00003 0.00000 -0.00039 -0.00039 2.10360 A34 2.08662 0.00001 0.00000 0.00006 0.00006 2.08668 A35 2.09257 0.00002 0.00000 0.00033 0.00033 2.09290 D1 2.00936 -0.00004 0.00000 0.03436 0.03435 2.04371 D2 -1.12504 -0.00003 0.00000 -0.01864 -0.01863 -1.14367 D3 -2.09478 -0.00008 0.00000 0.03307 0.03306 -2.06172 D4 1.05401 -0.00007 0.00000 -0.01993 -0.01992 1.03409 D5 -0.09203 -0.00005 0.00000 0.03371 0.03370 -0.05833 D6 3.05676 -0.00004 0.00000 -0.01929 -0.01928 3.03748 D7 1.79693 0.00002 0.00000 0.07950 0.07950 1.87643 D8 -1.32727 0.00004 0.00000 0.07850 0.07850 -1.24877 D9 -0.37372 0.00005 0.00000 0.07887 0.07887 -0.29485 D10 2.78527 0.00006 0.00000 0.07787 0.07787 2.86313 D11 -2.44878 0.00003 0.00000 0.07934 0.07934 -2.36944 D12 0.71021 0.00005 0.00000 0.07833 0.07833 0.78854 D13 -3.13282 -0.00002 0.00000 -0.04171 -0.04167 3.10869 D14 0.00628 -0.00002 0.00000 -0.04188 -0.04184 -0.03555 D15 0.00261 -0.00003 0.00000 0.00371 0.00372 0.00633 D16 -3.14147 -0.00003 0.00000 0.00355 0.00355 -3.13792 D17 3.13702 0.00002 0.00000 0.02456 0.02473 -3.12144 D18 -0.00023 0.00003 0.00000 -0.00743 -0.00751 -0.00773 D19 -0.00271 0.00002 0.00000 -0.00112 -0.00111 -0.00381 D20 -3.12959 -0.00003 0.00000 -0.00471 -0.00471 -3.13430 D21 -3.13424 0.00001 0.00000 -0.00052 -0.00051 -3.13475 D22 0.02206 -0.00004 0.00000 -0.00411 -0.00411 0.01795 D23 0.00314 -0.00002 0.00000 -0.00153 -0.00155 0.00159 D24 3.13948 -0.00001 0.00000 -0.00028 -0.00029 3.13919 D25 -0.00122 -0.00002 0.00000 0.00695 0.00700 0.00578 D26 -3.12414 0.00000 0.00000 -0.00378 -0.00378 -3.12792 D27 0.02184 0.00000 0.00000 -0.00424 -0.00424 0.01760 D28 0.00033 -0.00002 0.00000 -0.00280 -0.00280 -0.00247 D29 -3.13688 -0.00002 0.00000 -0.00326 -0.00326 -3.14014 D30 3.12279 -0.00000 0.00000 0.00303 0.00303 3.12582 D31 -0.01888 -0.00001 0.00000 0.00320 0.00320 -0.01568 D32 -0.00165 0.00002 0.00000 0.00204 0.00204 0.00039 D33 3.13986 0.00001 0.00000 0.00222 0.00222 -3.14110 D34 0.00138 0.00000 0.00000 0.00122 0.00122 0.00259 D35 -3.13792 0.00001 0.00000 0.00069 0.00069 -3.13723 D36 3.13857 0.00000 0.00000 0.00168 0.00168 3.14025 D37 -0.00073 0.00001 0.00000 0.00116 0.00116 0.00043 D38 -0.00176 0.00001 0.00000 0.00115 0.00115 -0.00061 D39 -3.14007 0.00001 0.00000 0.00062 0.00062 -3.13945 D40 3.13753 0.00000 0.00000 0.00167 0.00167 3.13920 D41 -0.00078 0.00000 0.00000 0.00114 0.00114 0.00036 D42 0.00044 -0.00001 0.00000 -0.00190 -0.00190 -0.00145 D43 -3.13661 -0.00000 0.00000 -0.00045 -0.00045 -3.13706 D44 3.13875 -0.00001 0.00000 -0.00136 -0.00136 3.13739 D45 0.00170 -0.00000 0.00000 0.00008 0.00008 0.00179 D46 0.00128 -0.00000 0.00000 0.00029 0.00029 0.00157 D47 -3.14024 0.00000 0.00000 0.00011 0.00011 -3.14012 D48 3.13834 -0.00001 0.00000 -0.00115 -0.00115 3.13719 D49 -0.00318 -0.00000 0.00000 -0.00133 -0.00133 -0.00450 Item Value Threshold Converged? Maximum Force 0.000623 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.224434 0.001800 NO RMS Displacement 0.056606 0.001200 NO Predicted change in Energy=-2.407788D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006343 0.629849 -0.060257 2 7 0 0.129894 0.281255 1.365617 3 6 0 1.251621 -1.024664 2.779802 4 6 0 0.769950 -0.680748 3.862220 5 7 0 -0.679657 0.841287 3.412322 6 7 0 -0.550919 0.862226 2.243804 7 1 0 0.608926 -0.650936 4.918574 8 1 0 1.810875 -1.488880 1.997382 9 6 0 -1.350575 0.304727 -0.653780 10 6 0 -2.252499 1.328970 -0.963763 11 6 0 -3.510256 1.031785 -1.495735 12 6 0 -3.878176 -0.296150 -1.719656 13 6 0 -2.983595 -1.325641 -1.410394 14 6 0 -1.727967 -1.025908 -0.881851 15 1 0 -1.034021 -1.828754 -0.643675 16 1 0 -3.262702 -2.361031 -1.586422 17 1 0 -4.854806 -0.529220 -2.135026 18 1 0 -4.199161 1.837202 -1.735626 19 1 0 -1.968443 2.364595 -0.791677 20 1 0 0.250276 1.688046 -0.209466 21 1 0 0.789614 0.041989 -0.547166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.473058 0.000000 3 C 3.514836 2.227918 0.000000 4 C 4.205543 2.751027 1.233659 0.000000 5 N 3.545999 2.271125 2.758930 2.149502 0.000000 6 N 2.381856 1.253893 2.663982 2.597062 1.175774 7 H 5.176126 3.704316 2.264305 1.068972 2.481123 8 H 3.461103 2.521548 1.067915 2.283467 3.692490 9 C 1.516311 2.504057 4.508679 5.085473 4.155864 10 C 2.531296 3.492780 5.642050 6.038565 4.675659 11 C 3.819504 4.690556 6.721954 7.068282 5.669004 12 C 4.324415 5.090867 6.862264 7.273948 6.153169 13 C 3.819233 4.470142 5.965349 6.504263 5.767348 14 C 2.534636 3.195533 4.720768 5.372609 4.798467 15 H 2.732666 3.137529 4.194152 4.987516 4.868861 16 H 4.686278 5.215929 6.420973 6.983790 6.474133 17 H 5.410995 6.144802 7.854263 8.223612 7.076950 18 H 4.685171 5.547918 7.634815 7.897342 6.315071 19 H 2.728388 3.660224 5.883142 6.199328 4.653498 20 H 1.096151 2.115286 4.158992 4.739184 3.833943 21 H 1.093698 2.037454 3.524190 4.468268 4.298277 6 7 8 9 10 6 N 0.000000 7 H 3.284706 0.000000 8 H 3.341631 3.268056 0.000000 9 C 3.057163 5.983649 4.498939 0.000000 10 C 3.660835 6.834447 5.763651 1.399512 0.000000 11 C 4.771853 7.806572 6.846171 2.429347 1.397593 12 C 5.302970 8.020352 6.899586 2.808187 2.419755 13 C 4.904879 7.308712 5.884431 2.428440 2.789434 14 C 3.836692 6.264710 4.585601 1.401795 2.413979 15 H 3.976468 5.918204 3.896683 2.156860 3.399759 16 H 5.693310 7.760728 6.272598 3.410618 3.876122 17 H 6.295531 8.923029 7.901205 3.894765 3.405396 18 H 5.485993 8.578281 7.817846 3.410765 2.154893 19 H 3.671599 6.952929 6.075473 2.154956 1.087576 20 H 2.709691 5.647677 4.171152 2.161877 2.638519 21 H 3.203020 5.512450 3.140264 2.158890 3.329313 11 12 13 14 15 11 C 0.000000 12 C 1.396036 0.000000 13 C 2.417046 1.398489 0.000000 14 C 2.790610 2.420302 1.394919 0.000000 15 H 3.878198 3.405264 2.154488 1.087589 0.000000 16 H 3.403044 2.158771 1.086701 2.152762 2.477722 17 H 2.157137 1.086581 2.158890 3.405035 4.302477 18 H 1.086663 2.157424 3.403962 3.877258 4.964846 19 H 2.156216 3.404084 3.877008 3.400216 4.298747 20 H 4.028246 4.823051 4.580662 3.425068 3.769063 21 H 4.513132 4.824659 4.105202 2.755110 2.614314 16 17 18 19 20 16 H 0.000000 17 H 2.488231 0.000000 18 H 4.303996 2.487839 0.000000 19 H 4.963695 4.302306 2.478968 0.000000 20 H 5.534623 5.889474 4.706262 2.391528 0.000000 21 H 4.824502 5.891269 5.433517 3.614024 1.764775 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275326 0.174202 -1.426080 2 7 0 1.476399 0.087591 -0.577658 3 6 0 3.316297 -1.119374 -0.228907 4 6 0 3.852964 -0.486074 0.683690 5 7 0 2.556687 1.178240 1.096103 6 7 0 1.722893 0.949143 0.299393 7 1 0 4.577582 -0.223264 1.424339 8 1 0 3.065752 -1.826261 -0.989156 9 6 0 -1.025224 0.017012 -0.662497 10 6 0 -1.857351 1.121033 -0.444929 11 6 0 -3.048765 0.982826 0.272496 12 6 0 -3.416916 -0.263628 0.782136 13 6 0 -2.589785 -1.371375 0.571136 14 6 0 -1.402448 -1.230953 -0.147412 15 1 0 -0.762058 -2.094670 -0.310950 16 1 0 -2.873120 -2.345048 0.961778 17 1 0 -4.343767 -0.373603 1.338474 18 1 0 -3.687425 1.847688 0.430496 19 1 0 -1.574021 2.093196 -0.841720 20 1 0 0.281887 1.114506 -1.989403 21 1 0 0.398721 -0.639374 -2.146526 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1937604 0.4822519 0.4590188 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 608.7275433379 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999446 -0.033097 -0.000742 -0.003413 Ang= -3.81 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9959052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1803. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1796 120. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1803. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 847 749. Error on total polarization charges = 0.00827 SCF Done: E(RB3LYP) = -512.451172029 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000005082 0.000062511 -0.000135349 2 7 0.000288946 -0.000292989 0.000204670 3 6 -0.000699987 0.000433535 0.001180116 4 6 0.000613469 -0.000232758 -0.001157241 5 7 -0.000292106 0.000238652 -0.000038518 6 7 0.000084127 -0.000035127 0.000161772 7 1 0.000095720 -0.000228204 0.000056752 8 1 -0.000039788 0.000070593 -0.000116341 9 6 -0.000084056 0.000033393 0.000093885 10 6 0.000033494 -0.000032780 -0.000068721 11 6 -0.000012270 -0.000034262 -0.000054661 12 6 -0.000025611 0.000041757 0.000011600 13 6 0.000070335 -0.000009976 -0.000065436 14 6 -0.000011251 -0.000077529 -0.000058390 15 1 -0.000027002 0.000025095 0.000010317 16 1 -0.000023455 -0.000000469 0.000022623 17 1 -0.000011630 -0.000009707 0.000025280 18 1 0.000000846 -0.000004116 0.000013828 19 1 0.000000299 0.000018269 -0.000003843 20 1 0.000018664 0.000026131 -0.000026250 21 1 0.000016175 0.000007982 -0.000056093 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180116 RMS 0.000264137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001270778 RMS 0.000146612 Search for a saddle point. Step number 28 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03078 0.00035 0.00329 0.00913 0.01086 Eigenvalues --- 0.01521 0.01645 0.01973 0.02097 0.02117 Eigenvalues --- 0.02125 0.02132 0.02135 0.02137 0.02141 Eigenvalues --- 0.02152 0.02803 0.04994 0.06047 0.06557 Eigenvalues --- 0.10314 0.11959 0.13519 0.15598 0.15997 Eigenvalues --- 0.15998 0.16000 0.16002 0.16014 0.22000 Eigenvalues --- 0.22001 0.22439 0.22664 0.23636 0.24040 Eigenvalues --- 0.25066 0.26223 0.31296 0.34192 0.34205 Eigenvalues --- 0.35115 0.35135 0.35205 0.35205 0.35217 Eigenvalues --- 0.36118 0.36461 0.36469 0.41813 0.41874 Eigenvalues --- 0.45590 0.45830 0.46056 0.46331 0.65463 Eigenvalues --- 0.70493 0.86769 Eigenvectors required to have negative eigenvalues: R5 R9 A17 D1 D5 1 0.65082 0.64894 0.20599 -0.11095 -0.11036 D3 A12 A16 D14 D13 1 -0.10892 0.09127 -0.09114 0.08468 0.08292 RFO step: Lambda0=2.103064237D-07 Lambda=-3.91378912D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07582673 RMS(Int)= 0.00149776 Iteration 2 RMS(Cart)= 0.00244874 RMS(Int)= 0.00005061 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00005059 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78368 0.00029 0.00000 -0.00068 -0.00068 2.78299 R2 2.86541 0.00012 0.00000 0.00132 0.00132 2.86673 R3 2.07143 0.00003 0.00000 0.00014 0.00014 2.07157 R4 2.06679 0.00003 0.00000 0.00079 0.00079 2.06758 R5 4.21015 -0.00029 0.00000 -0.01650 -0.01646 4.19370 R6 2.36951 0.00012 0.00000 0.00085 0.00088 2.37040 R7 2.33128 -0.00127 0.00000 -0.00325 -0.00328 2.32800 R8 2.01807 0.00004 0.00000 0.00014 0.00014 2.01821 R9 4.06197 0.00027 0.00000 0.02226 0.02220 4.08418 R10 2.02006 0.00003 0.00000 0.00036 0.00036 2.02043 R11 2.22189 0.00000 0.00000 -0.00105 -0.00105 2.22084 R12 2.64469 -0.00000 0.00000 -0.00058 -0.00058 2.64411 R13 2.64901 0.00007 0.00000 0.00054 0.00054 2.64955 R14 2.64107 0.00003 0.00000 0.00067 0.00067 2.64174 R15 2.05522 0.00002 0.00000 0.00001 0.00001 2.05523 R16 2.63813 -0.00003 0.00000 -0.00061 -0.00061 2.63751 R17 2.05349 -0.00001 0.00000 -0.00002 -0.00002 2.05348 R18 2.64276 0.00002 0.00000 0.00049 0.00049 2.64325 R19 2.05334 0.00000 0.00000 0.00002 0.00002 2.05336 R20 2.63602 -0.00000 0.00000 -0.00043 -0.00043 2.63559 R21 2.05357 0.00000 0.00000 0.00003 0.00003 2.05360 R22 2.05525 -0.00003 0.00000 -0.00021 -0.00021 2.05503 A1 1.98581 0.00007 0.00000 0.00123 0.00123 1.98704 A2 1.91936 0.00001 0.00000 0.00297 0.00297 1.92233 A3 1.81694 -0.00001 0.00000 -0.00081 -0.00081 1.81614 A4 1.93142 -0.00002 0.00000 -0.00158 -0.00159 1.92983 A5 1.92984 -0.00005 0.00000 -0.00053 -0.00053 1.92931 A6 1.87435 -0.00001 0.00000 -0.00135 -0.00135 1.87300 A7 2.49041 -0.00001 0.00000 -0.00545 -0.00576 2.48465 A8 2.12087 0.00012 0.00000 -0.00006 -0.00039 2.12048 A9 1.67136 -0.00011 0.00000 0.00424 0.00412 1.67548 A10 1.76904 0.00026 0.00000 0.00467 0.00471 1.77375 A11 1.62423 -0.00027 0.00000 -0.00766 -0.00768 1.61655 A12 2.88990 0.00001 0.00000 0.00296 0.00294 2.89284 A13 1.85153 0.00008 0.00000 -0.00362 -0.00365 1.84788 A14 2.77523 -0.00028 0.00000 -0.00910 -0.00909 2.76614 A15 1.65640 0.00020 0.00000 0.01273 0.01275 1.66915 A16 1.71811 -0.00023 0.00000 -0.00857 -0.00859 1.70952 A17 2.41470 -0.00000 0.00000 0.00322 0.00332 2.41802 A18 2.10190 0.00003 0.00000 -0.00013 -0.00014 2.10177 A19 2.10382 0.00002 0.00000 0.00034 0.00033 2.10415 A20 2.07735 -0.00004 0.00000 -0.00012 -0.00012 2.07723 A21 2.10442 0.00002 0.00000 0.00021 0.00021 2.10463 A22 2.08694 -0.00000 0.00000 -0.00029 -0.00029 2.08665 A23 2.09181 -0.00001 0.00000 0.00009 0.00009 2.09190 A24 2.09497 0.00001 0.00000 -0.00002 -0.00002 2.09495 A25 2.09088 -0.00001 0.00000 -0.00008 -0.00008 2.09080 A26 2.09733 -0.00000 0.00000 0.00010 0.00010 2.09743 A27 2.08999 -0.00001 0.00000 -0.00025 -0.00025 2.08974 A28 2.09697 0.00001 0.00000 0.00023 0.00023 2.09720 A29 2.09622 -0.00000 0.00000 0.00002 0.00002 2.09625 A30 2.09603 0.00001 0.00000 0.00036 0.00036 2.09639 A31 2.09586 -0.00002 0.00000 -0.00025 -0.00025 2.09562 A32 2.09128 0.00001 0.00000 -0.00011 -0.00011 2.09117 A33 2.10360 0.00001 0.00000 -0.00018 -0.00018 2.10342 A34 2.08668 -0.00001 0.00000 0.00028 0.00028 2.08696 A35 2.09290 -0.00001 0.00000 -0.00010 -0.00011 2.09279 D1 2.04371 -0.00003 0.00000 0.05431 0.05429 2.09800 D2 -1.14367 -0.00002 0.00000 0.00079 0.00080 -1.14287 D3 -2.06172 0.00001 0.00000 0.05548 0.05546 -2.00626 D4 1.03409 0.00002 0.00000 0.00195 0.00197 1.03606 D5 -0.05833 -0.00000 0.00000 0.05482 0.05480 -0.00353 D6 3.03748 0.00001 0.00000 0.00129 0.00131 3.03879 D7 1.87643 0.00006 0.00000 0.10465 0.10465 1.98109 D8 -1.24877 0.00003 0.00000 0.09824 0.09824 -1.15053 D9 -0.29485 0.00000 0.00000 0.10103 0.10103 -0.19382 D10 2.86313 -0.00003 0.00000 0.09461 0.09461 2.95775 D11 -2.36944 0.00006 0.00000 0.10405 0.10405 -2.26539 D12 0.78854 0.00003 0.00000 0.09764 0.09764 0.88618 D13 3.10869 0.00001 0.00000 -0.04017 -0.04015 3.06854 D14 -0.03555 0.00001 0.00000 -0.04240 -0.04236 -0.07791 D15 0.00633 0.00000 0.00000 0.00570 0.00570 0.01203 D16 -3.13792 -0.00000 0.00000 0.00347 0.00349 -3.13443 D17 -3.12144 -0.00002 0.00000 0.02243 0.02257 -3.09887 D18 -0.00773 -0.00001 0.00000 -0.01037 -0.01044 -0.01817 D19 -0.00381 0.00000 0.00000 -0.00215 -0.00214 -0.00595 D20 -3.13430 -0.00004 0.00000 -0.00448 -0.00448 -3.13878 D21 -3.13475 0.00002 0.00000 0.00692 0.00693 -3.12782 D22 0.01795 -0.00002 0.00000 0.00459 0.00459 0.02254 D23 0.00159 -0.00001 0.00000 -0.00139 -0.00142 0.00017 D24 3.13919 0.00000 0.00000 -0.00065 -0.00065 3.13853 D25 0.00578 0.00001 0.00000 0.00931 0.00934 0.01513 D26 -3.12792 -0.00000 0.00000 -0.00558 -0.00558 -3.13350 D27 0.01760 -0.00001 0.00000 -0.00730 -0.00729 0.01030 D28 -0.00247 0.00003 0.00000 0.00074 0.00074 -0.00173 D29 -3.14014 0.00002 0.00000 -0.00097 -0.00097 -3.14111 D30 3.12582 0.00000 0.00000 0.00476 0.00477 3.13058 D31 -0.01568 0.00003 0.00000 0.00747 0.00747 -0.00821 D32 0.00039 -0.00003 0.00000 -0.00156 -0.00156 -0.00117 D33 -3.14110 -0.00000 0.00000 0.00114 0.00114 -3.13996 D34 0.00259 -0.00000 0.00000 0.00085 0.00085 0.00344 D35 -3.13723 -0.00002 0.00000 -0.00199 -0.00199 -3.13922 D36 3.14025 0.00001 0.00000 0.00256 0.00256 -3.14037 D37 0.00043 -0.00001 0.00000 -0.00027 -0.00027 0.00016 D38 -0.00061 -0.00002 0.00000 -0.00162 -0.00162 -0.00223 D39 -3.13945 -0.00003 0.00000 -0.00278 -0.00278 3.14095 D40 3.13920 -0.00000 0.00000 0.00123 0.00123 3.14043 D41 0.00036 -0.00001 0.00000 0.00006 0.00006 0.00042 D42 -0.00145 0.00002 0.00000 0.00080 0.00080 -0.00065 D43 -3.13706 -0.00001 0.00000 -0.00158 -0.00158 -3.13863 D44 3.13739 0.00003 0.00000 0.00196 0.00196 3.13935 D45 0.00179 -0.00001 0.00000 -0.00041 -0.00041 0.00137 D46 0.00157 -0.00000 0.00000 0.00080 0.00080 0.00236 D47 -3.14012 -0.00002 0.00000 -0.00191 -0.00191 3.14115 D48 3.13719 0.00003 0.00000 0.00317 0.00317 3.14035 D49 -0.00450 0.00001 0.00000 0.00046 0.00046 -0.00405 Item Value Threshold Converged? Maximum Force 0.001271 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.286215 0.001800 NO RMS Displacement 0.075370 0.001200 NO Predicted change in Energy=-2.096428D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021203 0.657357 -0.028087 2 7 0 0.107450 0.262074 1.384723 3 6 0 1.306489 -1.010649 2.751241 4 6 0 0.825217 -0.720081 3.847411 5 7 0 -0.711293 0.746548 3.448476 6 7 0 -0.589553 0.795895 2.280624 7 1 0 0.685147 -0.733241 4.907278 8 1 0 1.873550 -1.425301 1.946812 9 6 0 -1.369049 0.322491 -0.638403 10 6 0 -2.242301 1.342884 -1.030837 11 6 0 -3.489159 1.038218 -1.584720 12 6 0 -3.874900 -0.293278 -1.746998 13 6 0 -3.008273 -1.319189 -1.355905 14 6 0 -1.763487 -1.012389 -0.806766 15 1 0 -1.092518 -1.812650 -0.503470 16 1 0 -3.301910 -2.357820 -1.482315 17 1 0 -4.843814 -0.532466 -2.176734 18 1 0 -4.156338 1.840877 -1.887085 19 1 0 -1.945080 2.381424 -0.904627 20 1 0 0.199030 1.725079 -0.142881 21 1 0 0.776714 0.104216 -0.532515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.472695 0.000000 3 C 3.502809 2.219209 0.000000 4 C 4.199196 2.746752 1.231926 0.000000 5 N 3.545514 2.272473 2.765018 2.161253 0.000000 6 N 2.381672 1.254359 2.660838 2.598957 1.175217 7 H 5.175956 3.705776 2.260866 1.069164 2.503582 8 H 3.439154 2.506449 1.067989 2.282238 3.695042 9 C 1.517008 2.505342 4.519452 5.101400 4.161135 10 C 2.531547 3.538984 5.695361 6.120685 4.771147 11 C 3.820325 4.728169 6.782083 7.156360 5.756272 12 C 4.325430 5.096588 6.898954 7.319199 6.171110 13 C 3.820003 4.440627 5.964982 6.490691 5.711871 14 C 2.535735 3.150760 4.699380 5.333685 4.723141 15 H 2.733979 3.051176 4.122085 4.878686 4.723633 16 H 4.687122 5.167929 6.401188 6.936955 6.376606 17 H 5.412019 6.150633 7.895557 8.274263 7.096238 18 H 4.685716 5.601539 7.712830 8.016161 6.444696 19 H 2.728009 3.734387 5.953506 6.314724 4.810879 20 H 1.096225 2.117154 4.133596 4.721583 3.831978 21 H 1.094114 2.036820 3.508082 4.457081 4.298261 6 7 8 9 10 6 N 0.000000 7 H 3.295819 0.000000 8 H 3.333470 3.264292 0.000000 9 C 3.058176 6.007401 4.500285 0.000000 10 C 3.741196 6.938404 5.785281 1.399205 0.000000 11 C 4.838111 7.918897 6.877448 2.429536 1.397949 12 C 5.310512 8.078798 6.926066 2.808459 2.419771 13 C 4.852642 7.294666 5.895032 2.428369 2.789089 14 C 3.765633 6.222864 4.580473 1.402081 2.413873 15 H 3.848202 5.796672 3.866715 2.157197 3.399634 16 H 5.609145 7.704724 6.278049 3.410602 3.875799 17 H 6.303279 8.988490 7.932450 3.895049 3.405568 18 H 5.584240 8.730946 7.856604 3.410818 2.155155 19 H 3.807516 7.099118 6.099492 2.154505 1.087582 20 H 2.712678 5.637707 4.134698 2.161404 2.625764 21 H 3.202946 5.504641 3.112802 2.159435 3.301072 11 12 13 14 15 11 C 0.000000 12 C 1.395712 0.000000 13 C 2.416811 1.398746 0.000000 14 C 2.790724 2.420583 1.394694 0.000000 15 H 3.878200 3.405364 2.154128 1.087477 0.000000 16 H 3.402737 2.158867 1.086718 2.152509 2.477249 17 H 2.156993 1.086590 2.159144 3.405224 4.302430 18 H 1.086653 2.157185 3.403854 3.877364 4.964840 19 H 2.156596 3.404089 3.876669 3.400076 4.298610 20 H 4.019131 4.821189 4.585388 3.433067 3.783338 21 H 4.491900 4.823949 4.126764 2.788305 2.677545 16 17 18 19 20 16 H 0.000000 17 H 2.488292 0.000000 18 H 4.303828 2.487826 0.000000 19 H 4.963380 4.302519 2.479329 0.000000 20 H 5.542628 5.887558 4.693068 2.368176 0.000000 21 H 4.857872 5.890599 5.402393 3.568236 1.764293 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275315 0.342282 -1.378174 2 7 0 1.474698 0.150366 -0.545419 3 6 0 3.340320 -1.042563 -0.399591 4 6 0 3.884730 -0.533211 0.581133 5 7 0 2.556610 1.037053 1.245499 6 7 0 1.718480 0.895177 0.433992 7 1 0 4.625652 -0.369746 1.334409 8 1 0 3.082197 -1.640574 -1.245969 9 6 0 -1.027993 0.090418 -0.643827 10 6 0 -1.919715 1.141279 -0.402378 11 6 0 -3.117217 0.914902 0.282462 12 6 0 -3.430949 -0.367259 0.735945 13 6 0 -2.544181 -1.422906 0.499849 14 6 0 -1.351762 -1.194890 -0.186675 15 1 0 -0.664569 -2.017984 -0.368025 16 1 0 -2.784246 -2.423932 0.848091 17 1 0 -4.360882 -0.545461 1.269000 18 1 0 -3.801416 1.740015 0.460994 19 1 0 -1.677569 2.141739 -0.753489 20 1 0 0.280092 1.344831 -1.821551 21 1 0 0.400928 -0.375368 -2.194436 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2378896 0.4770445 0.4569671 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 608.4968853126 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998882 -0.047050 -0.000455 -0.004494 Ang= -5.42 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9937200. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1817 560. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-14 for 1428 1400. Error on total polarization charges = 0.00831 SCF Done: E(RB3LYP) = -512.451169409 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000030581 -0.000108481 -0.000170662 2 7 -0.000386575 0.000360872 0.000004537 3 6 0.000671018 -0.000490503 -0.001710807 4 6 -0.000258670 0.000124785 0.001873008 5 7 0.000216295 -0.000111655 -0.000364420 6 7 -0.000071956 0.000046774 0.000162151 7 1 -0.000283567 0.000186247 -0.000087625 8 1 0.000055876 -0.000010530 0.000118916 9 6 -0.000063578 0.000041215 0.000086727 10 6 0.000073188 0.000003114 0.000021923 11 6 0.000030664 -0.000028342 0.000003652 12 6 -0.000016778 0.000026067 -0.000034310 13 6 0.000037335 0.000000715 0.000061114 14 6 -0.000056674 -0.000070198 -0.000054943 15 1 0.000000867 0.000036840 0.000050399 16 1 0.000018636 0.000000959 -0.000028606 17 1 0.000004826 -0.000007978 -0.000000503 18 1 0.000014219 0.000016583 0.000009283 19 1 -0.000067443 0.000006253 -0.000009952 20 1 0.000066855 -0.000026349 0.000072690 21 1 0.000046042 0.000003611 -0.000002572 ------------------------------------------------------------------- Cartesian Forces: Max 0.001873008 RMS 0.000355412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001731797 RMS 0.000192268 Search for a saddle point. Step number 29 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03032 0.00022 0.00327 0.00690 0.01092 Eigenvalues --- 0.01516 0.01647 0.01874 0.02095 0.02117 Eigenvalues --- 0.02124 0.02132 0.02135 0.02137 0.02141 Eigenvalues --- 0.02145 0.02726 0.04994 0.05715 0.06552 Eigenvalues --- 0.08665 0.10327 0.13515 0.15592 0.15997 Eigenvalues --- 0.15998 0.16000 0.16002 0.16014 0.22000 Eigenvalues --- 0.22001 0.22431 0.22660 0.23636 0.23920 Eigenvalues --- 0.25056 0.26198 0.31296 0.34192 0.34205 Eigenvalues --- 0.35115 0.35135 0.35205 0.35205 0.35217 Eigenvalues --- 0.36076 0.36461 0.36469 0.41813 0.41873 Eigenvalues --- 0.45574 0.45830 0.46045 0.46330 0.65387 Eigenvalues --- 0.70426 0.86734 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 D1 1 -0.67842 -0.62209 -0.20471 -0.10843 0.10052 D5 D3 A16 D13 A9 1 0.10027 0.09886 0.08256 -0.07837 0.07751 RFO step: Lambda0=2.025034763D-07 Lambda=-1.44527555D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01102796 RMS(Int)= 0.00005833 Iteration 2 RMS(Cart)= 0.00006583 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78299 -0.00004 0.00000 0.00007 0.00007 2.78306 R2 2.86673 -0.00003 0.00000 -0.00014 -0.00014 2.86659 R3 2.07157 -0.00002 0.00000 -0.00016 -0.00016 2.07141 R4 2.06758 0.00003 0.00000 0.00001 0.00001 2.06758 R5 4.19370 0.00032 0.00000 0.00128 0.00128 4.19498 R6 2.37040 -0.00011 0.00000 -0.00046 -0.00046 2.36994 R7 2.32800 0.00173 0.00000 0.00306 0.00306 2.33106 R8 2.01821 -0.00005 0.00000 -0.00008 -0.00008 2.01813 R9 4.08418 -0.00006 0.00000 -0.00268 -0.00268 4.08150 R10 2.02043 -0.00005 0.00000 -0.00027 -0.00027 2.02016 R11 2.22084 -0.00026 0.00000 -0.00014 -0.00014 2.22069 R12 2.64411 -0.00002 0.00000 -0.00008 -0.00008 2.64403 R13 2.64955 0.00001 0.00000 0.00007 0.00007 2.64962 R14 2.64174 -0.00002 0.00000 -0.00003 -0.00003 2.64171 R15 2.05523 -0.00001 0.00000 -0.00003 -0.00003 2.05520 R16 2.63751 0.00000 0.00000 0.00000 0.00000 2.63752 R17 2.05348 0.00000 0.00000 0.00000 0.00000 2.05348 R18 2.64325 0.00002 0.00000 0.00005 0.00005 2.64330 R19 2.05336 -0.00000 0.00000 -0.00000 -0.00000 2.05335 R20 2.63559 -0.00006 0.00000 -0.00015 -0.00015 2.63544 R21 2.05360 -0.00000 0.00000 -0.00001 -0.00001 2.05359 R22 2.05503 -0.00001 0.00000 -0.00002 -0.00002 2.05501 A1 1.98704 -0.00003 0.00000 -0.00069 -0.00069 1.98634 A2 1.92233 -0.00008 0.00000 -0.00085 -0.00085 1.92148 A3 1.81614 0.00001 0.00000 0.00025 0.00025 1.81639 A4 1.92983 0.00009 0.00000 0.00079 0.00079 1.93062 A5 1.92931 0.00002 0.00000 0.00042 0.00042 1.92973 A6 1.87300 -0.00002 0.00000 0.00009 0.00009 1.87308 A7 2.48465 -0.00015 0.00000 -0.00130 -0.00131 2.48334 A8 2.12048 0.00003 0.00000 0.00113 0.00113 2.12161 A9 1.67548 0.00011 0.00000 -0.00002 -0.00002 1.67546 A10 1.77375 -0.00019 0.00000 -0.00011 -0.00011 1.77364 A11 1.61655 0.00021 0.00000 0.00422 0.00422 1.62076 A12 2.89284 -0.00001 0.00000 -0.00409 -0.00409 2.88875 A13 1.84788 -0.00033 0.00000 -0.00095 -0.00095 1.84693 A14 2.76614 0.00051 0.00000 0.00662 0.00662 2.77277 A15 1.66915 -0.00018 0.00000 -0.00567 -0.00567 1.66348 A16 1.70952 0.00036 0.00000 0.00218 0.00218 1.71170 A17 2.41802 0.00005 0.00000 -0.00111 -0.00110 2.41692 A18 2.10177 0.00007 0.00000 0.00051 0.00051 2.10227 A19 2.10415 -0.00008 0.00000 -0.00055 -0.00055 2.10360 A20 2.07723 0.00001 0.00000 0.00006 0.00006 2.07728 A21 2.10463 -0.00003 0.00000 -0.00016 -0.00016 2.10448 A22 2.08665 0.00008 0.00000 0.00054 0.00054 2.08719 A23 2.09190 -0.00005 0.00000 -0.00038 -0.00038 2.09152 A24 2.09495 0.00003 0.00000 0.00013 0.00013 2.09509 A25 2.09080 -0.00004 0.00000 -0.00021 -0.00021 2.09059 A26 2.09743 0.00001 0.00000 0.00007 0.00007 2.09750 A27 2.08974 -0.00001 0.00000 -0.00001 -0.00001 2.08972 A28 2.09720 0.00002 0.00000 0.00007 0.00007 2.09728 A29 2.09625 -0.00000 0.00000 -0.00006 -0.00006 2.09619 A30 2.09639 -0.00001 0.00000 -0.00011 -0.00011 2.09628 A31 2.09562 0.00001 0.00000 0.00004 0.00004 2.09565 A32 2.09117 -0.00000 0.00000 0.00007 0.00007 2.09124 A33 2.10342 0.00001 0.00000 0.00009 0.00009 2.10351 A34 2.08696 -0.00005 0.00000 -0.00045 -0.00045 2.08651 A35 2.09279 0.00004 0.00000 0.00036 0.00036 2.09316 D1 2.09800 -0.00001 0.00000 -0.00921 -0.00921 2.08878 D2 -1.14287 -0.00001 0.00000 -0.01291 -0.01291 -1.15578 D3 -2.00626 0.00003 0.00000 -0.00937 -0.00936 -2.01562 D4 1.03606 0.00002 0.00000 -0.01306 -0.01306 1.02300 D5 -0.00353 -0.00002 0.00000 -0.00951 -0.00951 -0.01304 D6 3.03879 -0.00003 0.00000 -0.01321 -0.01321 3.02558 D7 1.98109 -0.00002 0.00000 -0.01073 -0.01073 1.97036 D8 -1.15053 -0.00004 0.00000 -0.01211 -0.01211 -1.16264 D9 -0.19382 0.00004 0.00000 -0.00969 -0.00969 -0.20351 D10 2.95775 0.00002 0.00000 -0.01108 -0.01108 2.94667 D11 -2.26539 -0.00001 0.00000 -0.01056 -0.01056 -2.27596 D12 0.88618 -0.00003 0.00000 -0.01195 -0.01195 0.87422 D13 3.06854 0.00001 0.00000 -0.00175 -0.00175 3.06679 D14 -0.07791 0.00001 0.00000 -0.00096 -0.00095 -0.07886 D15 0.01203 0.00002 0.00000 0.00135 0.00135 0.01337 D16 -3.13443 0.00001 0.00000 0.00215 0.00216 -3.13227 D17 -3.09887 0.00001 0.00000 0.00188 0.00188 -3.09699 D18 -0.01817 -0.00001 0.00000 -0.00049 -0.00049 -0.01866 D19 -0.00595 -0.00001 0.00000 -0.00124 -0.00124 -0.00719 D20 -3.13878 -0.00002 0.00000 -0.00140 -0.00140 -3.14018 D21 -3.12782 -0.00000 0.00000 -0.00479 -0.00478 -3.13260 D22 0.02254 -0.00001 0.00000 -0.00495 -0.00495 0.01759 D23 0.00017 0.00001 0.00000 0.00127 0.00127 0.00144 D24 3.13853 0.00002 0.00000 0.00139 0.00139 3.13992 D25 0.01513 -0.00000 0.00000 -0.00016 -0.00016 0.01497 D26 -3.13350 -0.00004 0.00000 -0.00164 -0.00164 -3.13514 D27 0.01030 -0.00003 0.00000 -0.00131 -0.00131 0.00900 D28 -0.00173 -0.00002 0.00000 -0.00028 -0.00028 -0.00201 D29 -3.14111 -0.00001 0.00000 0.00006 0.00006 -3.14105 D30 3.13058 0.00004 0.00000 0.00184 0.00184 3.13242 D31 -0.00821 0.00004 0.00000 0.00194 0.00194 -0.00627 D32 -0.00117 0.00002 0.00000 0.00046 0.00046 -0.00070 D33 -3.13996 0.00002 0.00000 0.00057 0.00057 -3.13939 D34 0.00344 -0.00000 0.00000 -0.00018 -0.00018 0.00326 D35 -3.13922 0.00000 0.00000 0.00008 0.00008 -3.13913 D36 -3.14037 -0.00001 0.00000 -0.00052 -0.00052 -3.14089 D37 0.00016 -0.00000 0.00000 -0.00025 -0.00025 -0.00009 D38 -0.00223 0.00002 0.00000 0.00045 0.00045 -0.00177 D39 3.14095 0.00001 0.00000 0.00043 0.00043 3.14138 D40 3.14043 0.00001 0.00000 0.00019 0.00019 3.14062 D41 0.00042 0.00000 0.00000 0.00017 0.00017 0.00059 D42 -0.00065 -0.00001 0.00000 -0.00027 -0.00027 -0.00092 D43 -3.13863 0.00001 0.00000 0.00062 0.00062 -3.13802 D44 3.13935 -0.00001 0.00000 -0.00025 -0.00025 3.13911 D45 0.00137 0.00001 0.00000 0.00064 0.00064 0.00201 D46 0.00236 -0.00001 0.00000 -0.00019 -0.00019 0.00217 D47 3.14115 -0.00000 0.00000 -0.00030 -0.00030 3.14085 D48 3.14035 -0.00003 0.00000 -0.00108 -0.00108 3.13928 D49 -0.00405 -0.00002 0.00000 -0.00119 -0.00119 -0.00523 Item Value Threshold Converged? Maximum Force 0.001732 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.039148 0.001800 NO RMS Displacement 0.011035 0.001200 NO Predicted change in Energy=-7.137777D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020484 0.655101 -0.029581 2 7 0 0.106756 0.263888 1.384527 3 6 0 1.296378 -1.018129 2.751686 4 6 0 0.822459 -0.716928 3.850007 5 7 0 -0.694709 0.767265 3.449687 6 7 0 -0.578769 0.810736 2.281088 7 1 0 0.681048 -0.719648 4.909632 8 1 0 1.857951 -1.444664 1.949678 9 6 0 -1.369141 0.321085 -0.638393 10 6 0 -2.246082 1.341456 -1.022409 11 6 0 -3.492728 1.036595 -1.576622 12 6 0 -3.874461 -0.294933 -1.747875 13 6 0 -3.004183 -1.320847 -1.364889 14 6 0 -1.759766 -1.013862 -0.815221 15 1 0 -1.085744 -1.813761 -0.517840 16 1 0 -3.294409 -2.359489 -1.498816 17 1 0 -4.843059 -0.534215 -2.178264 18 1 0 -4.162758 1.839315 -1.872460 19 1 0 -1.952287 2.380165 -0.889859 20 1 0 0.202260 1.721970 -0.146649 21 1 0 0.776452 0.098899 -0.532203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.472732 0.000000 3 C 3.502752 2.219885 0.000000 4 C 4.200503 2.748240 1.233544 0.000000 5 N 3.545767 2.271699 2.763922 2.159834 0.000000 6 N 2.382246 1.254117 2.661275 2.599751 1.175140 7 H 5.174738 3.704527 2.263725 1.069023 2.497010 8 H 3.443109 2.511022 1.067948 2.283220 3.695771 9 C 1.516936 2.504745 4.515653 5.101600 4.167293 10 C 2.531813 3.534167 5.688625 6.115008 4.768238 11 C 3.820387 4.724592 6.774340 7.151503 5.758926 12 C 4.325302 5.096500 6.892506 7.319523 6.184960 13 C 3.819670 4.443941 5.960927 6.496387 5.733586 14 C 2.535305 3.155224 4.697112 5.340450 4.743015 15 H 2.732848 3.059032 4.122783 4.891050 4.749302 16 H 4.686683 5.173364 6.398543 6.946692 6.404898 17 H 5.411889 6.150701 7.888680 8.274753 7.111715 18 H 4.685830 5.596310 7.703888 8.008333 6.442197 19 H 2.729064 3.727079 5.946686 6.305358 4.797354 20 H 1.096142 2.116513 4.135890 4.722937 3.827486 21 H 1.094119 2.037049 3.507421 4.457741 4.297263 6 7 8 9 10 6 N 0.000000 7 H 3.292182 0.000000 8 H 3.336805 3.266814 0.000000 9 C 3.063954 6.005580 4.497789 0.000000 10 C 3.738273 6.928589 5.782634 1.399161 0.000000 11 C 4.839845 7.910518 6.871769 2.429373 1.397934 12 C 5.321337 8.078084 6.917683 2.808391 2.419853 13 C 4.870259 7.301505 5.885748 2.428394 2.789241 14 C 3.782993 6.230415 4.573635 1.402120 2.413908 15 H 3.870272 5.811720 3.858785 2.156946 3.399466 16 H 5.631404 7.717613 6.267044 3.410640 3.875945 17 H 6.314973 8.988238 7.922902 3.894978 3.405647 18 H 5.581659 8.718230 7.851255 3.410607 2.155017 19 H 3.795334 7.083600 6.100017 2.154787 1.087567 20 H 2.708184 5.635310 4.142882 2.161849 2.627951 21 H 3.202802 5.503880 3.116402 2.159678 3.304536 11 12 13 14 15 11 C 0.000000 12 C 1.395713 0.000000 13 C 2.416824 1.398772 0.000000 14 C 2.790567 2.420462 1.394614 0.000000 15 H 3.878031 3.405403 2.154266 1.087465 0.000000 16 H 3.402760 2.158908 1.086714 2.152474 2.477566 17 H 2.157038 1.086588 2.159129 3.405091 4.302518 18 H 1.086655 2.157232 3.403901 3.877208 4.964672 19 H 2.156336 3.403982 3.876807 3.400302 4.298641 20 H 4.020883 4.821978 4.585206 3.432391 3.781287 21 H 4.493994 4.823272 4.123377 2.784015 2.669503 16 17 18 19 20 16 H 0.000000 17 H 2.488291 0.000000 18 H 4.303904 2.487965 0.000000 19 H 4.963512 4.302344 2.478751 0.000000 20 H 5.541964 5.888385 4.695272 2.372268 0.000000 21 H 4.852826 5.889758 5.405657 3.574648 1.764286 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.274775 0.320932 -1.381934 2 7 0 1.473643 0.140849 -0.545737 3 6 0 3.331631 -1.062016 -0.375773 4 6 0 3.882924 -0.532300 0.592269 5 7 0 2.568479 1.063120 1.218170 6 7 0 1.726138 0.908200 0.413548 7 1 0 4.622714 -0.351004 1.342370 8 1 0 3.071200 -1.680151 -1.206795 9 6 0 -1.028505 0.081976 -0.643386 10 6 0 -1.913675 1.139406 -0.406812 11 6 0 -3.111846 0.923662 0.280253 12 6 0 -3.432928 -0.354210 0.740649 13 6 0 -2.552504 -1.416323 0.509710 14 6 0 -1.359353 -1.198904 -0.178817 15 1 0 -0.676675 -2.026606 -0.356135 16 1 0 -2.798530 -2.414186 0.862820 17 1 0 -4.363604 -0.524167 1.275093 18 1 0 -3.790939 1.753822 0.454857 19 1 0 -1.666504 2.136637 -0.763519 20 1 0 0.281598 1.316511 -1.840525 21 1 0 0.399808 -0.409380 -2.186985 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2338993 0.4772435 0.4562323 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 608.3795681933 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999976 0.006896 -0.000196 0.000861 Ang= 0.80 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9893568. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1814. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1789 85. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1814. Iteration 1 A^-1*A deviation from orthogonality is 1.30D-14 for 1008 987. Error on total polarization charges = 0.00831 SCF Done: E(RB3LYP) = -512.451176362 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000066132 0.000011193 0.000039022 2 7 0.000065855 -0.000004764 -0.000105047 3 6 -0.000505303 0.000278375 0.001047880 4 6 0.000576384 -0.000256263 -0.000970082 5 7 0.000025036 -0.000063179 0.000179924 6 7 -0.000074957 0.000061050 -0.000142032 7 1 -0.000084408 0.000003265 0.000000535 8 1 0.000028358 -0.000014643 -0.000009132 9 6 0.000041040 -0.000002819 -0.000055137 10 6 0.000029041 0.000002761 -0.000003571 11 6 -0.000009679 -0.000010318 0.000024300 12 6 -0.000004055 0.000002033 -0.000014707 13 6 -0.000010651 -0.000003009 0.000011914 14 6 -0.000008425 0.000014759 0.000019432 15 1 0.000000825 -0.000001557 -0.000002860 16 1 -0.000001484 -0.000001661 0.000004531 17 1 0.000004858 -0.000000247 -0.000005989 18 1 0.000002879 0.000004572 -0.000002416 19 1 -0.000008345 -0.000000476 -0.000000911 20 1 0.000030543 0.000002192 -0.000014248 21 1 -0.000031380 -0.000021263 -0.000001407 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047880 RMS 0.000213673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001067727 RMS 0.000109454 Search for a saddle point. Step number 30 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03012 -0.00100 0.00322 0.00695 0.01086 Eigenvalues --- 0.01511 0.01652 0.01861 0.02091 0.02118 Eigenvalues --- 0.02124 0.02133 0.02134 0.02137 0.02140 Eigenvalues --- 0.02145 0.02713 0.04995 0.05699 0.06551 Eigenvalues --- 0.08350 0.10326 0.13514 0.15590 0.15996 Eigenvalues --- 0.15997 0.16000 0.16002 0.16014 0.22000 Eigenvalues --- 0.22001 0.22429 0.22650 0.23636 0.23911 Eigenvalues --- 0.25055 0.26197 0.31298 0.34192 0.34205 Eigenvalues --- 0.35115 0.35135 0.35205 0.35205 0.35217 Eigenvalues --- 0.36072 0.36460 0.36469 0.41813 0.41873 Eigenvalues --- 0.45571 0.45830 0.46042 0.46331 0.65771 Eigenvalues --- 0.70795 0.86736 Eigenvectors required to have negative eigenvalues: R5 R9 A17 D5 D1 1 0.67029 0.63142 0.20507 -0.11430 -0.11419 D3 A12 A16 A9 D13 1 -0.11316 0.10061 -0.08463 -0.07535 0.07330 RFO step: Lambda0=1.811297811D-07 Lambda=-1.00173183D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15035655 RMS(Int)= 0.01792197 Iteration 2 RMS(Cart)= 0.05444267 RMS(Int)= 0.00083432 Iteration 3 RMS(Cart)= 0.00119093 RMS(Int)= 0.00042995 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00042995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78306 0.00000 0.00000 0.00500 0.00500 2.78806 R2 2.86659 -0.00002 0.00000 -0.00244 -0.00244 2.86415 R3 2.07141 0.00001 0.00000 -0.00012 -0.00012 2.07129 R4 2.06758 -0.00001 0.00000 -0.00244 -0.00244 2.06514 R5 4.19498 0.00008 0.00000 -0.03821 -0.03789 4.15709 R6 2.36994 0.00001 0.00000 0.00057 0.00071 2.37064 R7 2.33106 -0.00107 0.00000 -0.01887 -0.01891 2.31215 R8 2.01813 0.00003 0.00000 0.00192 0.00192 2.02005 R9 4.08150 -0.00001 0.00000 -0.00376 -0.00410 4.07740 R10 2.02016 0.00001 0.00000 -0.00047 -0.00047 2.01969 R11 2.22069 0.00012 0.00000 0.00502 0.00492 2.22561 R12 2.64403 -0.00001 0.00000 0.00098 0.00099 2.64502 R13 2.64962 -0.00001 0.00000 -0.00070 -0.00069 2.64893 R14 2.64171 0.00001 0.00000 -0.00085 -0.00085 2.64087 R15 2.05520 -0.00000 0.00000 0.00006 0.00006 2.05527 R16 2.63752 0.00000 0.00000 0.00097 0.00096 2.63847 R17 2.05348 0.00000 0.00000 0.00006 0.00006 2.05354 R18 2.64330 0.00000 0.00000 -0.00094 -0.00095 2.64234 R19 2.05335 -0.00000 0.00000 -0.00004 -0.00004 2.05331 R20 2.63544 0.00000 0.00000 0.00125 0.00125 2.63669 R21 2.05359 0.00000 0.00000 -0.00002 -0.00002 2.05357 R22 2.05501 0.00000 0.00000 0.00027 0.00027 2.05528 A1 1.98634 0.00003 0.00000 -0.00154 -0.00154 1.98480 A2 1.92148 -0.00000 0.00000 -0.00541 -0.00541 1.91607 A3 1.81639 -0.00001 0.00000 -0.00029 -0.00029 1.81610 A4 1.93062 -0.00000 0.00000 0.00484 0.00484 1.93546 A5 1.92973 -0.00002 0.00000 -0.00134 -0.00135 1.92838 A6 1.87308 0.00000 0.00000 0.00370 0.00369 1.87678 A7 2.48334 0.00006 0.00000 -0.00303 -0.00490 2.47845 A8 2.12161 0.00002 0.00000 0.00539 0.00353 2.12514 A9 1.67546 -0.00008 0.00000 0.00459 0.00397 1.67942 A10 1.77364 0.00015 0.00000 0.01427 0.01447 1.78811 A11 1.62076 -0.00006 0.00000 0.02374 0.02314 1.64390 A12 2.88875 -0.00009 0.00000 -0.03771 -0.03810 2.85065 A13 1.84693 0.00010 0.00000 -0.00827 -0.00835 1.83858 A14 2.77277 0.00001 0.00000 0.03392 0.03380 2.80657 A15 1.66348 -0.00011 0.00000 -0.02553 -0.02561 1.63787 A16 1.71170 -0.00001 0.00000 0.00114 0.00091 1.71261 A17 2.41692 -0.00017 0.00000 -0.01136 -0.01088 2.40604 A18 2.10227 -0.00000 0.00000 0.00079 0.00071 2.10299 A19 2.10360 0.00001 0.00000 -0.00048 -0.00055 2.10304 A20 2.07728 -0.00000 0.00000 -0.00047 -0.00050 2.07678 A21 2.10448 -0.00000 0.00000 -0.00008 -0.00006 2.10441 A22 2.08719 0.00001 0.00000 0.00020 0.00020 2.08739 A23 2.09152 -0.00001 0.00000 -0.00013 -0.00013 2.09138 A24 2.09509 0.00001 0.00000 0.00020 0.00019 2.09527 A25 2.09059 -0.00001 0.00000 0.00016 0.00015 2.09075 A26 2.09750 0.00000 0.00000 -0.00036 -0.00037 2.09714 A27 2.08972 -0.00001 0.00000 0.00037 0.00036 2.09009 A28 2.09728 0.00000 0.00000 -0.00019 -0.00019 2.09709 A29 2.09619 0.00000 0.00000 -0.00018 -0.00018 2.09601 A30 2.09628 -0.00000 0.00000 -0.00090 -0.00090 2.09538 A31 2.09565 0.00000 0.00000 -0.00011 -0.00011 2.09555 A32 2.09124 -0.00000 0.00000 0.00099 0.00099 2.09223 A33 2.10351 0.00001 0.00000 0.00089 0.00090 2.10441 A34 2.08651 -0.00000 0.00000 -0.00088 -0.00090 2.08562 A35 2.09316 -0.00000 0.00000 0.00001 -0.00001 2.09315 D1 2.08878 0.00001 0.00000 -0.16855 -0.16841 1.92037 D2 -1.15578 0.00001 0.00000 -0.03953 -0.03967 -1.19545 D3 -2.01562 0.00002 0.00000 -0.16757 -0.16743 -2.18305 D4 1.02300 0.00003 0.00000 -0.03855 -0.03869 0.98431 D5 -0.01304 0.00002 0.00000 -0.16586 -0.16572 -0.17877 D6 3.02558 0.00003 0.00000 -0.03684 -0.03698 2.98860 D7 1.97036 -0.00000 0.00000 -0.27653 -0.27653 1.69383 D8 -1.16264 0.00001 0.00000 -0.25552 -0.25553 -1.41817 D9 -0.20351 -0.00002 0.00000 -0.27200 -0.27199 -0.47551 D10 2.94667 -0.00000 0.00000 -0.25099 -0.25099 2.69568 D11 -2.27596 -0.00000 0.00000 -0.27880 -0.27881 -2.55476 D12 0.87422 0.00001 0.00000 -0.25780 -0.25780 0.61642 D13 3.06679 0.00001 0.00000 0.09313 0.09206 -3.12434 D14 -0.07886 0.00000 0.00000 0.11198 0.11361 0.03475 D15 0.01337 -0.00000 0.00000 -0.01750 -0.01816 -0.00479 D16 -3.13227 -0.00000 0.00000 0.00135 0.00339 -3.12888 D17 -3.09699 -0.00001 0.00000 -0.05433 -0.05420 3.13200 D18 -0.01866 0.00000 0.00000 0.02449 0.02503 0.00637 D19 -0.00719 0.00000 0.00000 0.00952 0.00983 0.00265 D20 -3.14018 -0.00002 0.00000 -0.03041 -0.03088 3.11212 D21 -3.13260 0.00001 0.00000 -0.06813 -0.06721 3.08337 D22 0.01759 -0.00002 0.00000 -0.10806 -0.10792 -0.09033 D23 0.00144 -0.00000 0.00000 -0.00215 -0.00211 -0.00067 D24 3.13992 0.00000 0.00000 0.01259 0.01159 -3.13168 D25 0.01497 0.00000 0.00000 -0.01959 -0.01998 -0.00501 D26 -3.13514 0.00001 0.00000 0.02172 0.02172 -3.11342 D27 0.00900 0.00000 0.00000 0.02080 0.02081 0.02981 D28 -0.00201 -0.00000 0.00000 0.00103 0.00103 -0.00098 D29 -3.14105 -0.00001 0.00000 0.00011 0.00011 -3.14094 D30 3.13242 -0.00001 0.00000 -0.01657 -0.01656 3.11586 D31 -0.00627 -0.00001 0.00000 -0.02272 -0.02271 -0.02898 D32 -0.00070 0.00000 0.00000 0.00413 0.00413 0.00342 D33 -3.13939 0.00000 0.00000 -0.00202 -0.00202 -3.14141 D34 0.00326 -0.00001 0.00000 -0.00707 -0.00706 -0.00380 D35 -3.13913 -0.00000 0.00000 0.00186 0.00186 -3.13727 D36 -3.14089 0.00000 0.00000 -0.00615 -0.00615 3.13615 D37 -0.00009 0.00001 0.00000 0.00277 0.00278 0.00268 D38 -0.00177 0.00001 0.00000 0.00792 0.00792 0.00615 D39 3.14138 0.00001 0.00000 0.00836 0.00836 -3.13344 D40 3.14062 0.00000 0.00000 -0.00103 -0.00103 3.13959 D41 0.00059 0.00000 0.00000 -0.00060 -0.00059 -0.00000 D42 -0.00092 -0.00001 0.00000 -0.00280 -0.00280 -0.00372 D43 -3.13802 -0.00000 0.00000 0.00022 0.00022 -3.13779 D44 3.13911 -0.00000 0.00000 -0.00324 -0.00324 3.13587 D45 0.00201 -0.00000 0.00000 -0.00022 -0.00022 0.00180 D46 0.00217 -0.00000 0.00000 -0.00326 -0.00326 -0.00109 D47 3.14085 0.00000 0.00000 0.00291 0.00292 -3.13942 D48 3.13928 -0.00000 0.00000 -0.00627 -0.00627 3.13300 D49 -0.00523 -0.00000 0.00000 -0.00011 -0.00010 -0.00533 Item Value Threshold Converged? Maximum Force 0.001068 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.748210 0.001800 NO RMS Displacement 0.199048 0.001200 NO Predicted change in Energy=-3.020640D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048025 0.585633 -0.096108 2 7 0 0.156190 0.319523 1.351034 3 6 0 1.100136 -1.042971 2.797358 4 6 0 0.683032 -0.621693 3.867683 5 7 0 -0.586898 1.049467 3.367662 6 7 0 -0.460390 1.010364 2.197387 7 1 0 0.511586 -0.530010 4.918627 8 1 0 1.621438 -1.601509 2.049721 9 6 0 -1.318749 0.274783 -0.672714 10 6 0 -2.265158 1.291611 -0.844432 11 6 0 -3.537436 1.001467 -1.344522 12 6 0 -3.873344 -0.310976 -1.682294 13 6 0 -2.934940 -1.333374 -1.511254 14 6 0 -1.666492 -1.040857 -1.008992 15 1 0 -0.937506 -1.837409 -0.878695 16 1 0 -3.189771 -2.356115 -1.775805 17 1 0 -4.859508 -0.537296 -2.078382 18 1 0 -4.261014 1.801400 -1.476525 19 1 0 -2.005662 2.316012 -0.587259 20 1 0 0.333640 1.623043 -0.304896 21 1 0 0.807540 -0.061093 -0.542371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.475376 0.000000 3 C 3.483020 2.199835 0.000000 4 C 4.191958 2.738060 1.223539 0.000000 5 N 3.551897 2.269755 2.747659 2.157665 0.000000 6 N 2.387258 1.254490 2.647902 2.600175 1.177742 7 H 5.158208 3.684526 2.260376 1.068776 2.471216 8 H 3.444387 2.515050 1.068962 2.268398 3.693425 9 C 1.515643 2.504596 4.430449 5.042420 4.178562 10 C 2.531641 3.409979 5.480703 5.878485 4.540586 11 C 3.819291 4.623196 6.545378 6.900295 5.559915 12 C 4.324006 5.082888 6.733394 7.187443 6.176859 13 C 3.818810 4.525467 5.910187 6.521440 5.915662 14 C 2.533455 3.277579 4.705585 5.429357 4.968911 15 H 2.730356 3.289410 4.277438 5.160641 5.146701 16 H 4.685999 5.303925 6.406361 7.060862 6.695386 17 H 5.410569 6.136144 7.716599 8.129118 7.101578 18 H 4.685238 5.450022 7.422833 7.673039 6.126228 19 H 2.730032 3.523713 5.690728 5.975424 4.388442 20 H 1.096078 2.114890 4.161625 4.750930 3.829369 21 H 1.092826 2.038163 3.493348 4.447286 4.297227 6 7 8 9 10 6 N 0.000000 7 H 3.274543 0.000000 8 H 3.343305 3.257376 0.000000 9 C 3.084695 5.938089 4.424570 0.000000 10 C 3.548092 6.651425 5.643748 1.399685 0.000000 11 C 4.691846 7.613609 6.701518 2.429397 1.397486 12 C 5.333491 7.927656 6.766538 2.808616 2.420034 13 C 5.036916 7.339435 5.789043 2.429278 2.789947 14 C 3.992876 6.335744 4.525542 1.401755 2.413688 15 H 4.218973 6.117033 3.896083 2.156184 3.399206 16 H 5.879537 7.864484 6.192884 3.411621 3.876632 17 H 6.326902 8.820818 7.757347 3.895170 3.405611 18 H 5.344915 8.313311 7.656203 3.410806 2.154732 19 H 3.441924 6.689631 5.954535 2.155405 1.087600 20 H 2.695790 5.652654 4.195281 2.164136 2.674826 21 H 3.203426 5.489077 3.123180 2.156596 3.370834 11 12 13 14 15 11 C 0.000000 12 C 1.396220 0.000000 13 C 2.417081 1.398267 0.000000 14 C 2.790000 2.419971 1.395276 0.000000 15 H 3.877608 3.405130 2.154978 1.087608 0.000000 16 H 3.402974 2.158381 1.086704 2.153668 2.479226 17 H 2.157363 1.086566 2.158549 3.404779 4.302516 18 H 1.086685 2.157490 3.403892 3.876669 4.964276 19 H 2.155878 3.404175 3.877543 3.400216 4.298465 20 H 4.056157 4.830773 4.569389 3.404797 3.730923 21 H 4.544369 4.824162 4.069839 2.701574 2.512687 16 17 18 19 20 16 H 0.000000 17 H 2.487504 0.000000 18 H 4.303726 2.487956 0.000000 19 H 4.964225 4.302238 2.478353 0.000000 20 H 5.514680 5.897551 4.745037 2.456068 0.000000 21 H 4.771475 5.890800 5.480124 3.683307 1.765585 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.280768 -0.046217 -1.452423 2 7 0 1.483038 -0.001907 -0.598422 3 6 0 3.198979 -1.219328 0.044003 4 6 0 3.782186 -0.467885 0.813582 5 7 0 2.608182 1.342179 0.843545 6 7 0 1.767688 1.007945 0.089268 7 1 0 4.501326 -0.098410 1.512586 8 1 0 2.933219 -2.056500 -0.565255 9 6 0 -1.019458 -0.071219 -0.673989 10 6 0 -1.737350 1.109716 -0.452310 11 6 0 -2.918911 1.093897 0.293766 12 6 0 -3.396195 -0.107160 0.822056 13 6 0 -2.683811 -1.291129 0.607861 14 6 0 -1.502910 -1.271515 -0.135027 15 1 0 -0.951532 -2.193997 -0.302065 16 1 0 -3.052499 -2.229365 1.013704 17 1 0 -4.318688 -0.122637 1.395983 18 1 0 -3.468268 2.017591 0.454637 19 1 0 -1.371560 2.046507 -0.866428 20 1 0 0.296970 0.791087 -2.159563 21 1 0 0.398885 -0.966745 -2.029439 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1218211 0.4925564 0.4623179 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 609.4717599924 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.995263 0.096050 0.000987 0.014998 Ang= 11.16 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9623043. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 714. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1328 495. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 457. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1757 1578. Error on total polarization charges = 0.00832 SCF Done: E(RB3LYP) = -512.450879081 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000119468 -0.000006154 0.000489950 2 7 0.000120578 0.000388483 -0.000116177 3 6 0.008043904 -0.007232601 -0.016016478 4 6 -0.008030613 0.007565107 0.016130111 5 7 0.000158439 -0.000088998 -0.002387507 6 7 -0.000150138 -0.000296288 0.002092246 7 1 0.000653177 -0.000526785 -0.000035137 8 1 -0.000816373 0.000384987 -0.000123972 9 6 -0.000321912 -0.000751054 0.000610913 10 6 -0.000533189 0.000188923 -0.000044442 11 6 0.000532099 0.000461914 -0.000337407 12 6 -0.000002195 -0.000427977 0.000302915 13 6 -0.000151415 0.000179520 -0.000379499 14 6 0.000226359 0.000204504 -0.000049139 15 1 -0.000090934 -0.000046833 -0.000050124 16 1 0.000039720 -0.000015439 0.000096244 17 1 -0.000049200 0.000007274 0.000089381 18 1 0.000015020 -0.000018062 0.000002824 19 1 -0.000013749 0.000066626 -0.000056054 20 1 0.000030595 -0.000020298 0.000141286 21 1 0.000220359 -0.000016847 -0.000359935 ------------------------------------------------------------------- Cartesian Forces: Max 0.016130111 RMS 0.003496982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017877778 RMS 0.001808389 Search for a saddle point. Step number 31 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03077 0.00019 0.00121 0.00677 0.01097 Eigenvalues --- 0.01512 0.01653 0.01857 0.02094 0.02118 Eigenvalues --- 0.02124 0.02134 0.02136 0.02138 0.02142 Eigenvalues --- 0.02147 0.02699 0.04997 0.05721 0.06552 Eigenvalues --- 0.08291 0.10324 0.13515 0.15573 0.15996 Eigenvalues --- 0.15998 0.16000 0.16002 0.16014 0.22000 Eigenvalues --- 0.22001 0.22431 0.22646 0.23633 0.24005 Eigenvalues --- 0.25043 0.26220 0.31297 0.34192 0.34206 Eigenvalues --- 0.35115 0.35135 0.35205 0.35205 0.35217 Eigenvalues --- 0.36076 0.36460 0.36471 0.41812 0.41872 Eigenvalues --- 0.45572 0.45830 0.46043 0.46331 0.66161 Eigenvalues --- 0.71633 0.86741 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 D5 1 0.68950 0.60668 0.20457 0.11383 -0.09278 D1 D3 D13 A9 A16 1 -0.09213 -0.09071 0.08705 -0.08244 -0.07872 RFO step: Lambda0=4.159849318D-05 Lambda=-5.74033833D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05897613 RMS(Int)= 0.00105995 Iteration 2 RMS(Cart)= 0.00137927 RMS(Int)= 0.00004643 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00004643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78806 -0.00049 0.00000 -0.00250 -0.00250 2.78556 R2 2.86415 0.00028 0.00000 0.00091 0.00091 2.86506 R3 2.07129 -0.00004 0.00000 0.00005 0.00005 2.07134 R4 2.06514 0.00031 0.00000 0.00130 0.00130 2.06644 R5 4.15709 -0.00034 0.00000 0.02165 0.02167 4.17876 R6 2.37064 0.00071 0.00000 -0.00124 -0.00124 2.36940 R7 2.31215 0.01788 0.00000 0.02145 0.02145 2.33361 R8 2.02005 -0.00051 0.00000 -0.00161 -0.00161 2.01843 R9 4.07740 -0.00042 0.00000 0.01737 0.01735 4.09475 R10 2.01969 -0.00018 0.00000 -0.00013 -0.00013 2.01956 R11 2.22561 -0.00139 0.00000 -0.00468 -0.00469 2.22092 R12 2.64502 0.00040 0.00000 0.00031 0.00031 2.64533 R13 2.64893 -0.00014 0.00000 -0.00011 -0.00011 2.64883 R14 2.64087 -0.00038 0.00000 -0.00037 -0.00037 2.64049 R15 2.05527 0.00005 0.00000 0.00009 0.00009 2.05536 R16 2.63847 0.00025 0.00000 0.00010 0.00009 2.63857 R17 2.05354 -0.00002 0.00000 -0.00006 -0.00006 2.05347 R18 2.64234 -0.00017 0.00000 0.00013 0.00012 2.64247 R19 2.05331 0.00001 0.00000 0.00002 0.00002 2.05333 R20 2.63669 0.00008 0.00000 -0.00035 -0.00035 2.63634 R21 2.05357 -0.00002 0.00000 -0.00003 -0.00003 2.05354 R22 2.05528 -0.00003 0.00000 -0.00006 -0.00006 2.05522 A1 1.98480 -0.00022 0.00000 -0.00018 -0.00018 1.98462 A2 1.91607 -0.00005 0.00000 0.00140 0.00140 1.91747 A3 1.81610 0.00024 0.00000 0.00182 0.00182 1.81792 A4 1.93546 0.00008 0.00000 -0.00193 -0.00193 1.93352 A5 1.92838 0.00004 0.00000 0.00068 0.00067 1.92905 A6 1.87678 -0.00008 0.00000 -0.00164 -0.00164 1.87514 A7 2.47845 -0.00037 0.00000 0.00287 0.00281 2.48126 A8 2.12514 -0.00064 0.00000 -0.00194 -0.00200 2.12315 A9 1.67942 0.00102 0.00000 -0.00065 -0.00065 1.67877 A10 1.78811 -0.00231 0.00000 -0.00735 -0.00735 1.78076 A11 1.64390 0.00050 0.00000 -0.01250 -0.01256 1.63134 A12 2.85065 0.00182 0.00000 0.02026 0.02022 2.87087 A13 1.83858 -0.00180 0.00000 0.00050 0.00051 1.83909 A14 2.80657 0.00010 0.00000 -0.01420 -0.01421 2.79236 A15 1.63787 0.00170 0.00000 0.01376 0.01375 1.65162 A16 1.71261 0.00086 0.00000 -0.00294 -0.00297 1.70963 A17 2.40604 0.00224 0.00000 0.01048 0.01048 2.41652 A18 2.10299 -0.00026 0.00000 -0.00122 -0.00124 2.10175 A19 2.10304 0.00027 0.00000 0.00109 0.00107 2.10411 A20 2.07678 -0.00000 0.00000 0.00041 0.00040 2.07718 A21 2.10441 0.00000 0.00000 -0.00005 -0.00005 2.10436 A22 2.08739 0.00005 0.00000 0.00028 0.00028 2.08766 A23 2.09138 -0.00005 0.00000 -0.00023 -0.00023 2.09115 A24 2.09527 -0.00002 0.00000 -0.00018 -0.00019 2.09508 A25 2.09075 0.00001 0.00000 -0.00011 -0.00012 2.09063 A26 2.09714 0.00001 0.00000 0.00034 0.00034 2.09747 A27 2.09009 0.00003 0.00000 0.00004 0.00003 2.09011 A28 2.09709 -0.00004 0.00000 -0.00003 -0.00003 2.09706 A29 2.09601 0.00001 0.00000 -0.00001 -0.00001 2.09600 A30 2.09538 0.00004 0.00000 0.00036 0.00036 2.09574 A31 2.09555 0.00005 0.00000 0.00029 0.00029 2.09584 A32 2.09223 -0.00009 0.00000 -0.00063 -0.00063 2.09160 A33 2.10441 -0.00004 0.00000 -0.00053 -0.00053 2.10389 A34 2.08562 0.00013 0.00000 0.00100 0.00100 2.08661 A35 2.09315 -0.00009 0.00000 -0.00046 -0.00046 2.09269 D1 1.92037 0.00008 0.00000 0.03966 0.03968 1.96005 D2 -1.19545 0.00019 0.00000 0.01953 0.01951 -1.17593 D3 -2.18305 -0.00002 0.00000 0.03807 0.03809 -2.14496 D4 0.98431 0.00009 0.00000 0.01794 0.01793 1.00224 D5 -0.17877 -0.00002 0.00000 0.03774 0.03776 -0.14101 D6 2.98860 0.00009 0.00000 0.01761 0.01760 3.00619 D7 1.69383 0.00004 0.00000 0.08273 0.08273 1.77656 D8 -1.41817 -0.00012 0.00000 0.07171 0.07171 -1.34646 D9 -0.47551 0.00021 0.00000 0.08253 0.08253 -0.39298 D10 2.69568 0.00005 0.00000 0.07151 0.07151 2.76719 D11 -2.55476 0.00024 0.00000 0.08537 0.08537 -2.46939 D12 0.61642 0.00008 0.00000 0.07435 0.07435 0.69078 D13 -3.12434 0.00010 0.00000 -0.01412 -0.01428 -3.13862 D14 0.03475 -0.00002 0.00000 -0.02143 -0.02119 0.01356 D15 -0.00479 -0.00000 0.00000 0.00307 0.00296 -0.00183 D16 -3.12888 -0.00013 0.00000 -0.00424 -0.00395 -3.13283 D17 3.13200 -0.00007 0.00000 0.00753 0.00756 3.13956 D18 0.00637 0.00001 0.00000 -0.00499 -0.00494 0.00143 D19 0.00265 0.00001 0.00000 -0.00132 -0.00125 0.00139 D20 3.11212 0.00003 0.00000 0.00441 0.00437 3.11650 D21 3.08337 0.00007 0.00000 0.01996 0.02009 3.10346 D22 -0.09033 0.00009 0.00000 0.02569 0.02571 -0.06462 D23 -0.00067 -0.00001 0.00000 -0.00042 -0.00044 -0.00110 D24 -3.13168 -0.00002 0.00000 -0.00186 -0.00193 -3.13360 D25 -0.00501 0.00001 0.00000 0.00435 0.00431 -0.00069 D26 -3.11342 -0.00013 0.00000 -0.00941 -0.00940 -3.12282 D27 0.02981 -0.00004 0.00000 -0.00691 -0.00691 0.02290 D28 -0.00098 0.00003 0.00000 0.00146 0.00147 0.00049 D29 -3.14094 0.00012 0.00000 0.00396 0.00396 -3.13698 D30 3.11586 0.00003 0.00000 0.00516 0.00517 3.12103 D31 -0.02898 0.00009 0.00000 0.00911 0.00912 -0.01985 D32 0.00342 -0.00012 0.00000 -0.00567 -0.00567 -0.00225 D33 -3.14141 -0.00006 0.00000 -0.00172 -0.00172 3.14005 D34 -0.00380 0.00014 0.00000 0.00605 0.00605 0.00224 D35 -3.13727 0.00000 0.00000 -0.00096 -0.00096 -3.13824 D36 3.13615 0.00005 0.00000 0.00355 0.00355 3.13971 D37 0.00268 -0.00009 0.00000 -0.00346 -0.00346 -0.00078 D38 0.00615 -0.00022 0.00000 -0.00936 -0.00936 -0.00321 D39 -3.13344 -0.00014 0.00000 -0.00692 -0.00692 -3.14037 D40 3.13959 -0.00008 0.00000 -0.00233 -0.00232 3.13726 D41 -0.00000 -0.00000 0.00000 0.00011 0.00011 0.00011 D42 -0.00372 0.00013 0.00000 0.00518 0.00518 0.00146 D43 -3.13779 0.00005 0.00000 0.00138 0.00138 -3.13641 D44 3.13587 0.00005 0.00000 0.00275 0.00275 3.13862 D45 0.00180 -0.00002 0.00000 -0.00105 -0.00105 0.00075 D46 -0.00109 0.00004 0.00000 0.00237 0.00237 0.00129 D47 -3.13942 -0.00002 0.00000 -0.00160 -0.00160 -3.14102 D48 3.13300 0.00012 0.00000 0.00617 0.00617 3.13917 D49 -0.00533 0.00006 0.00000 0.00220 0.00220 -0.00314 Item Value Threshold Converged? Maximum Force 0.017878 0.000450 NO RMS Force 0.001808 0.000300 NO Maximum Displacement 0.221738 0.001800 NO RMS Displacement 0.058876 0.001200 NO Predicted change in Energy=-2.792739D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030967 0.608980 -0.080286 2 7 0 0.146744 0.308472 1.358159 3 6 0 1.161440 -1.043568 2.783727 4 6 0 0.717880 -0.653848 3.868315 5 7 0 -0.630827 0.972198 3.386456 6 7 0 -0.496673 0.954256 2.219016 7 1 0 0.549734 -0.596010 4.922125 8 1 0 1.695421 -1.558676 2.015363 9 6 0 -1.331837 0.288549 -0.662280 10 6 0 -2.259950 1.309699 -0.897731 11 6 0 -3.524941 1.015366 -1.413078 12 6 0 -3.874322 -0.306640 -1.695565 13 6 0 -2.952698 -1.332560 -1.464413 14 6 0 -1.689688 -1.035419 -0.951777 15 1 0 -0.974899 -1.835513 -0.773592 16 1 0 -3.217279 -2.362797 -1.686889 17 1 0 -4.857105 -0.537494 -2.097427 18 1 0 -4.234364 1.818388 -1.593863 19 1 0 -1.991013 2.340978 -0.680659 20 1 0 0.295985 1.656504 -0.264419 21 1 0 0.802145 -0.010866 -0.545958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.474053 0.000000 3 C 3.494489 2.211303 0.000000 4 C 4.202145 2.748297 1.234892 0.000000 5 N 3.547985 2.271374 2.763841 2.166847 0.000000 6 N 2.384199 1.253833 2.656979 2.604097 1.175260 7 H 5.171579 3.698965 2.268753 1.068707 2.492244 8 H 3.443963 2.513276 1.068108 2.282045 3.700899 9 C 1.516123 2.503752 4.457122 5.061200 4.165460 10 C 2.531309 3.447270 5.549496 5.952997 4.595890 11 C 3.819157 4.654108 6.619255 6.977171 5.604755 12 C 4.324208 5.086508 6.779825 7.222578 6.163005 13 C 3.819377 4.501826 5.920840 6.509361 5.850976 14 C 2.534600 3.242580 4.699254 5.401413 4.896119 15 H 2.732762 3.224766 4.224410 5.080269 5.030669 16 H 4.686548 5.265419 6.395307 7.018994 6.599300 17 H 5.410777 6.139645 7.765608 8.166032 7.086153 18 H 4.684724 5.494396 7.514572 7.776378 6.205247 19 H 2.729225 3.585787 5.778848 6.082783 4.501676 20 H 1.096106 2.114763 4.163003 4.753442 3.828334 21 H 1.093515 2.038918 3.504621 4.461651 4.299268 6 7 8 9 10 6 N 0.000000 7 H 3.287110 0.000000 8 H 3.340894 3.269341 0.000000 9 C 3.072870 5.958887 4.443682 0.000000 10 C 3.598554 6.737713 5.688467 1.399849 0.000000 11 C 4.729296 7.702876 6.755152 2.429334 1.397289 12 C 5.321872 7.965540 6.808864 2.808230 2.419771 13 C 4.982894 7.321025 5.810764 2.428703 2.789724 14 C 3.928870 6.301652 4.531742 1.401698 2.414063 15 H 4.119128 6.025120 3.871114 2.156719 3.399872 16 H 5.801778 7.809673 6.203862 3.410917 3.876401 17 H 6.314298 8.860668 7.803426 3.894805 3.405380 18 H 5.408799 8.436529 7.719678 3.410706 2.154455 19 H 3.544597 6.817073 6.005467 2.155763 1.087650 20 H 2.699798 5.660252 4.182489 2.163192 2.655966 21 H 3.203665 5.505092 3.123143 2.158022 3.353216 11 12 13 14 15 11 C 0.000000 12 C 1.396269 0.000000 13 C 2.417199 1.398333 0.000000 14 C 2.790461 2.420117 1.395092 0.000000 15 H 3.878036 3.405017 2.154503 1.087577 0.000000 16 H 3.403177 2.158602 1.086687 2.153104 2.477984 17 H 2.157399 1.086576 2.158612 3.404846 4.302199 18 H 1.086650 2.157711 3.404100 3.877095 4.964670 19 H 2.155601 3.403934 3.877368 3.400641 4.299326 20 H 4.041033 4.826342 4.574760 3.414939 3.750812 21 H 4.530863 4.824772 4.085251 2.724634 2.557155 16 17 18 19 20 16 H 0.000000 17 H 2.487832 0.000000 18 H 4.304117 2.488285 0.000000 19 H 4.964043 4.302012 2.477835 0.000000 20 H 5.524602 5.893036 4.724160 2.423246 0.000000 21 H 4.794692 5.891647 5.459917 3.653908 1.765102 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279030 0.051363 -1.446238 2 7 0 1.481466 0.040942 -0.593670 3 6 0 3.242781 -1.190649 -0.073271 4 6 0 3.813460 -0.483366 0.762810 5 7 0 2.581616 1.289141 0.952554 6 7 0 1.750056 0.993127 0.176590 7 1 0 4.534440 -0.165050 1.484612 8 1 0 2.977392 -1.972528 -0.750833 9 6 0 -1.020043 -0.033416 -0.669159 10 6 0 -1.791375 1.114104 -0.450483 11 6 0 -2.977743 1.043570 0.284345 12 6 0 -3.402505 -0.178071 0.810403 13 6 0 -2.638522 -1.329383 0.595593 14 6 0 -1.455538 -1.256271 -0.140264 15 1 0 -0.863820 -2.153603 -0.306061 16 1 0 -2.966592 -2.283819 0.998470 17 1 0 -4.325346 -0.235246 1.381143 18 1 0 -3.568198 1.941782 0.443681 19 1 0 -1.464848 2.067299 -0.860094 20 1 0 0.288492 0.936511 -2.092668 21 1 0 0.399250 -0.825109 -2.088980 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1428135 0.4887547 0.4610297 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 608.9630667293 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999712 -0.023443 -0.000441 -0.005204 Ang= -2.75 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9741612. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1788. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1412 201. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1788. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1800 1782. Error on total polarization charges = 0.00828 SCF Done: E(RB3LYP) = -512.451130532 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0099 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000001484 -0.000098752 -0.000069580 2 7 0.000285573 0.000175346 0.000059543 3 6 -0.000623251 0.001040576 0.003733482 4 6 0.000327759 -0.000722258 -0.003672447 5 7 0.000079363 -0.000088373 0.000321838 6 7 -0.000093580 -0.000158436 -0.000300632 7 1 0.000369178 -0.000175317 0.000152452 8 1 -0.000227418 -0.000026898 -0.000244171 9 6 0.000005275 -0.000009223 -0.000105106 10 6 -0.000073670 0.000023941 -0.000093654 11 6 -0.000014565 0.000041619 0.000147359 12 6 0.000078899 -0.000109814 -0.000112467 13 6 -0.000180514 0.000052727 0.000016318 14 6 0.000039364 0.000077148 0.000195319 15 1 0.000017660 0.000002926 -0.000036216 16 1 0.000015692 0.000002346 -0.000024422 17 1 -0.000009256 0.000019204 -0.000002177 18 1 -0.000016333 -0.000022495 -0.000038203 19 1 0.000050073 -0.000036509 0.000003704 20 1 0.000001628 -0.000029829 0.000083106 21 1 -0.000030391 0.000042070 -0.000014048 ------------------------------------------------------------------- Cartesian Forces: Max 0.003733482 RMS 0.000694448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003486022 RMS 0.000357864 Search for a saddle point. Step number 32 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03118 -0.00197 0.00303 0.00717 0.01101 Eigenvalues --- 0.01510 0.01652 0.01841 0.02094 0.02118 Eigenvalues --- 0.02124 0.02134 0.02136 0.02138 0.02142 Eigenvalues --- 0.02156 0.02687 0.04996 0.05727 0.06552 Eigenvalues --- 0.08119 0.10325 0.13514 0.15586 0.15996 Eigenvalues --- 0.15998 0.16000 0.16002 0.16015 0.22000 Eigenvalues --- 0.22001 0.22433 0.22649 0.23637 0.24016 Eigenvalues --- 0.25052 0.26210 0.31298 0.34192 0.34206 Eigenvalues --- 0.35115 0.35135 0.35205 0.35205 0.35217 Eigenvalues --- 0.36075 0.36460 0.36471 0.41813 0.41873 Eigenvalues --- 0.45571 0.45831 0.46043 0.46332 0.66377 Eigenvalues --- 0.72329 0.86738 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 D5 1 0.67947 0.61570 0.20436 0.11297 -0.09271 D1 D3 A16 A9 D13 1 -0.09143 -0.09050 -0.08268 -0.07981 0.07674 RFO step: Lambda0=1.292148962D-06 Lambda=-2.00613841D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15435379 RMS(Int)= 0.01869979 Iteration 2 RMS(Cart)= 0.04922574 RMS(Int)= 0.00072057 Iteration 3 RMS(Cart)= 0.00099004 RMS(Int)= 0.00041540 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00041540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78556 0.00005 0.00000 -0.00159 -0.00159 2.78397 R2 2.86506 0.00009 0.00000 0.00365 0.00365 2.86871 R3 2.07134 -0.00004 0.00000 -0.00060 -0.00060 2.07074 R4 2.06644 -0.00004 0.00000 0.00117 0.00117 2.06761 R5 4.17876 0.00003 0.00000 -0.02123 -0.02092 4.15783 R6 2.36940 -0.00018 0.00000 0.00235 0.00252 2.37192 R7 2.33361 -0.00349 0.00000 -0.02271 -0.02278 2.31083 R8 2.01843 0.00007 0.00000 0.00053 0.00053 2.01896 R9 4.09475 -0.00013 0.00000 -0.04872 -0.04906 4.04569 R10 2.01956 0.00008 0.00000 0.00196 0.00196 2.02153 R11 2.22092 0.00012 0.00000 0.00318 0.00310 2.22402 R12 2.64533 0.00003 0.00000 -0.00194 -0.00193 2.64340 R13 2.64883 -0.00007 0.00000 0.00108 0.00108 2.64991 R14 2.64049 0.00001 0.00000 0.00224 0.00224 2.64273 R15 2.05536 -0.00002 0.00000 -0.00052 -0.00052 2.05484 R16 2.63857 0.00003 0.00000 -0.00165 -0.00165 2.63691 R17 2.05347 0.00000 0.00000 0.00002 0.00002 2.05349 R18 2.64247 -0.00009 0.00000 0.00070 0.00069 2.64316 R19 2.05333 0.00001 0.00000 0.00010 0.00010 2.05344 R20 2.63634 0.00011 0.00000 -0.00053 -0.00053 2.63581 R21 2.05354 -0.00000 0.00000 0.00006 0.00006 2.05360 R22 2.05522 0.00000 0.00000 -0.00044 -0.00044 2.05478 A1 1.98462 0.00005 0.00000 0.00329 0.00329 1.98791 A2 1.91747 -0.00005 0.00000 0.00241 0.00241 1.91988 A3 1.81792 -0.00001 0.00000 -0.00155 -0.00156 1.81636 A4 1.93352 -0.00000 0.00000 -0.00372 -0.00373 1.92980 A5 1.92905 0.00001 0.00000 0.00240 0.00240 1.93145 A6 1.87514 0.00001 0.00000 -0.00297 -0.00297 1.87217 A7 2.48126 0.00010 0.00000 0.00395 0.00192 2.48318 A8 2.12315 0.00006 0.00000 -0.00372 -0.00581 2.11733 A9 1.67877 -0.00016 0.00000 0.00018 -0.00066 1.67811 A10 1.78076 0.00022 0.00000 -0.00575 -0.00548 1.77528 A11 1.63134 -0.00037 0.00000 -0.02478 -0.02519 1.60615 A12 2.87087 0.00015 0.00000 0.03127 0.03077 2.90164 A13 1.83909 0.00056 0.00000 0.01474 0.01465 1.85374 A14 2.79236 -0.00067 0.00000 -0.04888 -0.04891 2.74346 A15 1.65162 0.00010 0.00000 0.03440 0.03437 1.68599 A16 1.70963 -0.00027 0.00000 0.00200 0.00180 1.71144 A17 2.41652 -0.00036 0.00000 -0.01112 -0.01056 2.40596 A18 2.10175 0.00002 0.00000 0.00167 0.00165 2.10340 A19 2.10411 0.00001 0.00000 -0.00077 -0.00079 2.10333 A20 2.07718 -0.00003 0.00000 -0.00072 -0.00074 2.07644 A21 2.10436 0.00003 0.00000 0.00080 0.00080 2.10517 A22 2.08766 -0.00007 0.00000 -0.00224 -0.00224 2.08542 A23 2.09115 0.00005 0.00000 0.00144 0.00144 2.09259 A24 2.09508 -0.00000 0.00000 0.00000 -0.00001 2.09508 A25 2.09063 0.00004 0.00000 0.00073 0.00073 2.09136 A26 2.09747 -0.00004 0.00000 -0.00074 -0.00074 2.09674 A27 2.09011 -0.00001 0.00000 -0.00089 -0.00090 2.08921 A28 2.09706 -0.00001 0.00000 0.00023 0.00023 2.09729 A29 2.09600 0.00003 0.00000 0.00068 0.00068 2.09668 A30 2.09574 0.00001 0.00000 0.00102 0.00102 2.09676 A31 2.09584 -0.00000 0.00000 -0.00075 -0.00075 2.09509 A32 2.09160 -0.00001 0.00000 -0.00029 -0.00029 2.09131 A33 2.10389 0.00001 0.00000 -0.00019 -0.00019 2.10369 A34 2.08661 -0.00001 0.00000 -0.00065 -0.00065 2.08596 A35 2.09269 -0.00000 0.00000 0.00085 0.00084 2.09353 D1 1.96005 0.00002 0.00000 0.15410 0.15415 2.11420 D2 -1.17593 0.00009 0.00000 0.01682 0.01677 -1.15916 D3 -2.14496 0.00001 0.00000 0.15352 0.15358 -1.99138 D4 1.00224 0.00008 0.00000 0.01625 0.01620 1.01844 D5 -0.14101 -0.00002 0.00000 0.15037 0.15042 0.00942 D6 3.00619 0.00006 0.00000 0.01309 0.01304 3.01924 D7 1.77656 0.00002 0.00000 0.27844 0.27844 2.05499 D8 -1.34646 0.00003 0.00000 0.26668 0.26667 -1.07979 D9 -0.39298 0.00006 0.00000 0.27568 0.27568 -0.11729 D10 2.76719 0.00007 0.00000 0.26392 0.26392 3.03111 D11 -2.46939 0.00004 0.00000 0.28021 0.28022 -2.18917 D12 0.69078 0.00006 0.00000 0.26845 0.26845 0.95923 D13 -3.13862 0.00004 0.00000 -0.09652 -0.09726 3.04731 D14 0.01356 0.00003 0.00000 -0.11654 -0.11528 -0.10172 D15 -0.00183 -0.00002 0.00000 0.02101 0.02068 0.01886 D16 -3.13283 -0.00003 0.00000 0.00100 0.00266 -3.13017 D17 3.13956 -0.00001 0.00000 0.05860 0.05884 -3.08478 D18 0.00143 0.00003 0.00000 -0.02611 -0.02556 -0.02413 D19 0.00139 0.00001 0.00000 -0.01243 -0.01231 -0.01091 D20 3.11650 0.00005 0.00000 0.01858 0.01805 3.13455 D21 3.10346 0.00003 0.00000 0.05782 0.05849 -3.12123 D22 -0.06462 0.00008 0.00000 0.08883 0.08885 0.02423 D23 -0.00110 0.00000 0.00000 0.00479 0.00469 0.00359 D24 -3.13360 0.00000 0.00000 -0.00461 -0.00591 -3.13952 D25 -0.00069 -0.00003 0.00000 0.01962 0.01922 0.01852 D26 -3.12282 -0.00000 0.00000 -0.01725 -0.01725 -3.14007 D27 0.02290 0.00001 0.00000 -0.01750 -0.01751 0.00539 D28 0.00049 -0.00001 0.00000 -0.00566 -0.00567 -0.00518 D29 -3.13698 -0.00001 0.00000 -0.00592 -0.00592 3.14028 D30 3.12103 0.00002 0.00000 0.01811 0.01810 3.13913 D31 -0.01985 -0.00002 0.00000 0.01431 0.01430 -0.00555 D32 -0.00225 0.00003 0.00000 0.00649 0.00649 0.00424 D33 3.14005 -0.00001 0.00000 0.00269 0.00269 -3.14044 D34 0.00224 -0.00002 0.00000 -0.00133 -0.00133 0.00091 D35 -3.13824 0.00002 0.00000 0.00182 0.00182 -3.13641 D36 3.13971 -0.00003 0.00000 -0.00108 -0.00109 3.13862 D37 -0.00078 0.00001 0.00000 0.00207 0.00207 0.00129 D38 -0.00321 0.00005 0.00000 0.00757 0.00757 0.00435 D39 -3.14037 0.00003 0.00000 0.00092 0.00092 -3.13945 D40 3.13726 0.00000 0.00000 0.00440 0.00440 -3.14152 D41 0.00011 -0.00002 0.00000 -0.00224 -0.00224 -0.00213 D42 0.00146 -0.00003 0.00000 -0.00675 -0.00675 -0.00529 D43 -3.13641 -0.00000 0.00000 -0.00217 -0.00217 -3.13858 D44 3.13862 -0.00001 0.00000 -0.00011 -0.00011 3.13851 D45 0.00075 0.00002 0.00000 0.00447 0.00447 0.00521 D46 0.00129 -0.00001 0.00000 -0.00031 -0.00032 0.00097 D47 -3.14102 0.00003 0.00000 0.00350 0.00350 -3.13752 D48 3.13917 -0.00003 0.00000 -0.00488 -0.00488 3.13428 D49 -0.00314 0.00000 0.00000 -0.00107 -0.00107 -0.00421 Item Value Threshold Converged? Maximum Force 0.003486 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.751875 0.001800 NO RMS Displacement 0.199565 0.001200 NO Predicted change in Energy=-7.659083D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039919 0.680774 -0.002579 2 7 0 0.095816 0.252377 1.400422 3 6 0 1.322268 -1.005413 2.725110 4 6 0 0.849254 -0.745389 3.822369 5 7 0 -0.702396 0.689282 3.479588 6 7 0 -0.600863 0.765728 2.309568 7 1 0 0.735278 -0.798316 4.884708 8 1 0 1.883332 -1.391387 1.901894 9 6 0 -1.381982 0.337328 -0.623385 10 6 0 -2.236778 1.349504 -1.072311 11 6 0 -3.474371 1.035596 -1.642883 12 6 0 -3.867898 -0.297292 -1.768075 13 6 0 -3.021777 -1.315133 -1.315924 14 6 0 -1.787499 -0.999206 -0.748262 15 1 0 -1.130454 -1.793041 -0.401221 16 1 0 -3.321548 -2.355142 -1.413268 17 1 0 -4.828210 -0.543630 -2.212918 18 1 0 -4.126260 1.831943 -1.991738 19 1 0 -1.931246 2.388840 -0.978419 20 1 0 0.160001 1.754819 -0.087526 21 1 0 0.769975 0.157758 -0.519928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.473214 0.000000 3 C 3.484116 2.200231 0.000000 4 C 4.177894 2.725626 1.222838 0.000000 5 N 3.544634 2.269573 2.745996 2.140887 0.000000 6 N 2.380735 1.255165 2.647272 2.583579 1.176902 7 H 5.164709 3.695013 2.247512 1.069746 2.500844 8 H 3.408777 2.479646 1.068388 2.274831 3.674818 9 C 1.518054 2.507368 4.508696 5.090719 4.173738 10 C 2.533322 3.571987 5.712517 6.153866 4.848711 11 C 3.822559 4.756193 6.800943 7.192678 5.834679 12 C 4.327472 5.104168 6.901301 7.328395 6.207390 13 C 3.820995 4.422104 5.941094 6.458447 5.691585 14 C 2.536220 3.119323 4.662081 5.282760 4.680080 15 H 2.732754 2.988878 4.050944 4.780746 4.626645 16 H 4.687849 5.137546 6.364980 6.884678 6.329969 17 H 5.414102 6.159211 7.900996 8.288486 7.137719 18 H 4.688297 5.641605 7.745044 8.074789 6.554687 19 H 2.728896 3.785807 5.985184 6.371981 4.926702 20 H 1.095790 2.115524 4.108609 4.691843 3.821439 21 H 1.094131 2.037446 3.491170 4.435933 4.294941 6 7 8 9 10 6 N 0.000000 7 H 3.295884 0.000000 8 H 3.315203 3.250683 0.000000 9 C 3.065271 6.009290 4.475239 0.000000 10 C 3.801857 6.995165 5.773533 1.398825 0.000000 11 C 4.894052 7.980841 6.867363 2.430030 1.398473 12 C 5.332045 8.105540 6.909584 2.809419 2.420037 13 C 4.830632 7.268453 5.866878 2.428820 2.788524 14 C 3.724704 6.175364 4.544462 1.402270 2.413151 15 H 3.765123 5.693109 3.814259 2.156640 3.398516 16 H 5.567896 7.651539 6.245791 3.411045 3.875227 17 H 6.327540 9.021838 7.918028 3.896048 3.405945 18 H 5.662727 8.822603 7.852733 3.411353 2.155976 19 H 3.900676 7.186416 6.094040 2.153239 1.087374 20 H 2.702458 5.618946 4.101984 2.161975 2.622714 21 H 3.202323 5.488659 3.082959 2.161913 3.281151 11 12 13 14 15 11 C 0.000000 12 C 1.395395 0.000000 13 C 2.416128 1.398700 0.000000 14 C 2.790395 2.420901 1.394809 0.000000 15 H 3.877739 3.405753 2.154572 1.087345 0.000000 16 H 3.401938 2.158502 1.086718 2.152697 2.478122 17 H 2.156797 1.086631 2.159402 3.405685 4.303100 18 H 1.086659 2.156483 3.403043 3.877040 4.964384 19 H 2.157316 3.404332 3.875898 3.398895 4.296807 20 H 4.018093 4.822797 4.588821 3.437147 3.788270 21 H 4.477287 4.824397 4.144925 2.816269 2.726049 16 17 18 19 20 16 H 0.000000 17 H 2.488181 0.000000 18 H 4.302775 2.486966 0.000000 19 H 4.962599 4.302995 2.480934 0.000000 20 H 5.547121 5.889177 4.690842 2.359870 0.000000 21 H 4.883983 5.890487 5.379799 3.533346 1.763418 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275982 0.484279 -1.322627 2 7 0 1.476122 0.200037 -0.516880 3 6 0 3.333266 -0.979808 -0.517317 4 6 0 3.883312 -0.577443 0.498008 5 7 0 2.582096 0.901316 1.336762 6 7 0 1.728119 0.847015 0.528756 7 1 0 4.644353 -0.510499 1.246801 8 1 0 3.057947 -1.483266 -1.418528 9 6 0 -1.028766 0.156234 -0.619413 10 6 0 -1.959057 1.163445 -0.342292 11 6 0 -3.160879 0.863920 0.307042 12 6 0 -3.441546 -0.449316 0.686204 13 6 0 -2.513876 -1.461299 0.418470 14 6 0 -1.316486 -1.159884 -0.230296 15 1 0 -0.599134 -1.949577 -0.440322 16 1 0 -2.728069 -2.486365 0.708845 17 1 0 -4.375618 -0.684696 1.189068 18 1 0 -3.876553 1.655611 0.511648 19 1 0 -1.743940 2.187138 -0.639210 20 1 0 0.284036 1.529637 -1.651135 21 1 0 0.400910 -0.137340 -2.214314 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2736172 0.4748895 0.4560590 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 608.9592861909 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.992496 -0.121622 -0.000719 -0.012629 Ang= -14.05 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9948123. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 448. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 899 706. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 448. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1481 221. Error on total polarization charges = 0.00830 SCF Done: E(RB3LYP) = -512.450912728 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0097 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000120960 -0.000107961 0.000518593 2 7 -0.000407388 0.000309423 0.000026457 3 6 0.008085861 -0.004399389 -0.021523535 4 6 -0.008054716 0.004299715 0.020596794 5 7 0.001118550 -0.000999890 -0.000429518 6 7 -0.001208688 0.000968733 0.000263062 7 1 -0.000360965 0.000431696 -0.000347715 8 1 0.000363339 -0.000317736 0.001015921 9 6 -0.000005667 -0.000459109 0.000539783 10 6 0.000035221 0.000137129 -0.000032439 11 6 0.000492211 0.000102454 -0.000367329 12 6 -0.000238315 0.000079379 0.000421106 13 6 0.000419546 -0.000119056 -0.000132784 14 6 0.000075002 -0.000109294 -0.000606060 15 1 -0.000132867 -0.000053891 0.000196880 16 1 0.000002376 -0.000020387 0.000132030 17 1 0.000037588 -0.000026476 0.000017243 18 1 0.000053330 0.000104179 0.000150963 19 1 -0.000205456 0.000200607 0.000007506 20 1 0.000094693 0.000172922 -0.000265576 21 1 -0.000042693 -0.000193048 -0.000181381 ------------------------------------------------------------------- Cartesian Forces: Max 0.021523535 RMS 0.004111310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021005377 RMS 0.002115240 Search for a saddle point. Step number 33 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 28 29 30 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04718 -0.00704 0.00029 0.00377 0.01011 Eigenvalues --- 0.01448 0.01665 0.01840 0.02092 0.02120 Eigenvalues --- 0.02128 0.02134 0.02135 0.02138 0.02143 Eigenvalues --- 0.02180 0.02692 0.04992 0.05705 0.06550 Eigenvalues --- 0.08004 0.10344 0.13511 0.15627 0.15984 Eigenvalues --- 0.15997 0.16000 0.16002 0.16018 0.22001 Eigenvalues --- 0.22001 0.22405 0.22621 0.23652 0.23772 Eigenvalues --- 0.25043 0.26333 0.31321 0.34191 0.34206 Eigenvalues --- 0.35115 0.35135 0.35205 0.35205 0.35217 Eigenvalues --- 0.36081 0.36460 0.36473 0.41812 0.41876 Eigenvalues --- 0.45554 0.45831 0.46030 0.46339 0.66810 Eigenvalues --- 0.74814 0.86867 Eigenvectors required to have negative eigenvalues: R5 R9 A17 D22 D21 1 -0.70800 -0.53917 -0.20001 -0.19086 -0.14313 R7 A9 A12 A7 D10 1 0.11394 0.10742 -0.10449 -0.09057 0.07134 RFO step: Lambda0=1.989682237D-04 Lambda=-7.05293231D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.911 Iteration 1 RMS(Cart)= 0.12848788 RMS(Int)= 0.00953402 Iteration 2 RMS(Cart)= 0.01713072 RMS(Int)= 0.00072957 Iteration 3 RMS(Cart)= 0.00024804 RMS(Int)= 0.00071157 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00071157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78397 -0.00050 0.00000 -0.01291 -0.01291 2.77106 R2 2.86871 -0.00057 0.00000 -0.00716 -0.00716 2.86154 R3 2.07074 0.00021 0.00000 0.00034 0.00034 2.07108 R4 2.06761 0.00014 0.00000 -0.00035 -0.00035 2.06726 R5 4.15783 0.00014 0.00000 0.09008 0.09055 4.24838 R6 2.37192 0.00146 0.00000 -0.01821 -0.01807 2.35385 R7 2.31083 0.02101 0.00000 0.03381 0.03383 2.34466 R8 2.01896 -0.00048 0.00000 -0.00287 -0.00287 2.01609 R9 4.04569 -0.00096 0.00000 0.25553 0.25507 4.30076 R10 2.02153 -0.00033 0.00000 -0.00199 -0.00199 2.01953 R11 2.22402 0.00060 0.00000 -0.02134 -0.02152 2.20251 R12 2.64340 0.00008 0.00000 0.00184 0.00184 2.64523 R13 2.64991 0.00001 0.00000 -0.00456 -0.00456 2.64534 R14 2.64273 -0.00043 0.00000 -0.00480 -0.00480 2.63793 R15 2.05484 0.00013 0.00000 0.00092 0.00092 2.05576 R16 2.63691 0.00018 0.00000 0.00331 0.00331 2.64022 R17 2.05349 -0.00000 0.00000 -0.00007 -0.00007 2.05342 R18 2.64316 0.00018 0.00000 -0.00088 -0.00088 2.64228 R19 2.05344 -0.00003 0.00000 -0.00038 -0.00038 2.05306 R20 2.63581 -0.00037 0.00000 -0.00033 -0.00034 2.63547 R21 2.05360 0.00001 0.00000 0.00007 0.00007 2.05367 R22 2.05478 0.00002 0.00000 0.00160 0.00160 2.05639 A1 1.98791 -0.00012 0.00000 -0.00396 -0.00396 1.98395 A2 1.91988 0.00022 0.00000 0.01293 0.01294 1.93282 A3 1.81636 0.00011 0.00000 -0.00270 -0.00271 1.81364 A4 1.92980 -0.00001 0.00000 -0.00469 -0.00469 1.92511 A5 1.93145 -0.00017 0.00000 -0.00054 -0.00055 1.93090 A6 1.87217 -0.00002 0.00000 -0.00064 -0.00065 1.87152 A7 2.48318 -0.00141 0.00000 -0.03097 -0.03388 2.44930 A8 2.11733 -0.00014 0.00000 0.02743 0.02439 2.14172 A9 1.67811 0.00155 0.00000 0.01492 0.01373 1.69184 A10 1.77528 -0.00215 0.00000 0.00122 0.00162 1.77690 A11 1.60615 0.00209 0.00000 -0.00798 -0.00902 1.59713 A12 2.90164 0.00006 0.00000 0.00769 0.00649 2.90813 A13 1.85374 -0.00237 0.00000 -0.02781 -0.02799 1.82574 A14 2.74346 0.00176 0.00000 0.03894 0.03824 2.78169 A15 1.68599 0.00061 0.00000 -0.01100 -0.01149 1.67450 A16 1.71144 0.00190 0.00000 -0.04633 -0.04660 1.66483 A17 2.40596 0.00108 0.00000 0.05873 0.05945 2.46541 A18 2.10340 -0.00040 0.00000 -0.01038 -0.01038 2.09302 A19 2.10333 0.00013 0.00000 0.00538 0.00538 2.10870 A20 2.07644 0.00027 0.00000 0.00496 0.00496 2.08140 A21 2.10517 -0.00018 0.00000 -0.00239 -0.00239 2.10277 A22 2.08542 0.00033 0.00000 0.00143 0.00143 2.08685 A23 2.09259 -0.00015 0.00000 0.00097 0.00097 2.09356 A24 2.09508 0.00000 0.00000 -0.00096 -0.00096 2.09412 A25 2.09136 -0.00015 0.00000 -0.00037 -0.00037 2.09100 A26 2.09674 0.00015 0.00000 0.00132 0.00131 2.09805 A27 2.08921 0.00009 0.00000 0.00132 0.00132 2.09053 A28 2.09729 -0.00001 0.00000 -0.00145 -0.00145 2.09584 A29 2.09668 -0.00008 0.00000 0.00012 0.00011 2.09680 A30 2.09676 -0.00008 0.00000 -0.00020 -0.00020 2.09656 A31 2.09509 0.00011 0.00000 0.00338 0.00338 2.09847 A32 2.09131 -0.00003 0.00000 -0.00317 -0.00317 2.08814 A33 2.10369 -0.00010 0.00000 -0.00276 -0.00276 2.10093 A34 2.08596 0.00012 0.00000 0.00502 0.00502 2.09098 A35 2.09353 -0.00002 0.00000 -0.00227 -0.00227 2.09126 D1 2.11420 -0.00012 0.00000 -0.23797 -0.23800 1.87620 D2 -1.15916 -0.00003 0.00000 -0.07176 -0.07173 -1.23089 D3 -1.99138 -0.00004 0.00000 -0.23692 -0.23695 -2.22834 D4 1.01844 0.00004 0.00000 -0.07071 -0.07068 0.94775 D5 0.00942 0.00009 0.00000 -0.23333 -0.23336 -0.22395 D6 3.01924 0.00017 0.00000 -0.06712 -0.06709 2.95214 D7 2.05499 0.00009 0.00000 0.13135 0.13135 2.18635 D8 -1.07979 0.00000 0.00000 0.13623 0.13623 -0.94356 D9 -0.11729 -0.00011 0.00000 0.12086 0.12087 0.00357 D10 3.03111 -0.00019 0.00000 0.12575 0.12575 -3.12633 D11 -2.18917 0.00003 0.00000 0.12498 0.12499 -2.06418 D12 0.95923 -0.00006 0.00000 0.12987 0.12986 1.08909 D13 3.04731 -0.00001 0.00000 0.11869 0.11799 -3.11789 D14 -0.10172 0.00001 0.00000 0.14920 0.14742 0.04570 D15 0.01886 -0.00005 0.00000 -0.02552 -0.02439 -0.00553 D16 -3.13017 -0.00003 0.00000 0.00500 0.00504 -3.12513 D17 -3.08478 0.00006 0.00000 -0.06301 -0.06607 3.13234 D18 -0.02413 -0.00005 0.00000 0.03534 0.03706 0.01293 D19 -0.01091 0.00005 0.00000 0.01355 0.01222 0.00131 D20 3.13455 0.00005 0.00000 -0.07611 -0.07704 3.05751 D21 -3.12123 -0.00003 0.00000 -0.11385 -0.11424 3.04772 D22 0.02423 -0.00003 0.00000 -0.20351 -0.20350 -0.17927 D23 0.00359 -0.00005 0.00000 -0.00142 -0.00063 0.00295 D24 -3.13952 -0.00004 0.00000 0.03371 0.03108 -3.10843 D25 0.01852 0.00002 0.00000 -0.02899 -0.03057 -0.01204 D26 -3.14007 -0.00002 0.00000 0.00208 0.00206 -3.13801 D27 0.00539 -0.00008 0.00000 -0.00074 -0.00076 0.00463 D28 -0.00518 0.00006 0.00000 -0.00273 -0.00274 -0.00792 D29 3.14028 0.00000 0.00000 -0.00555 -0.00555 3.13473 D30 3.13913 -0.00004 0.00000 0.00022 0.00020 3.13933 D31 -0.00555 0.00015 0.00000 -0.00223 -0.00225 -0.00781 D32 0.00424 -0.00012 0.00000 0.00509 0.00510 0.00934 D33 -3.14044 0.00007 0.00000 0.00264 0.00265 -3.13779 D34 0.00091 0.00009 0.00000 -0.00190 -0.00190 -0.00099 D35 -3.13641 -0.00010 0.00000 0.00111 0.00111 -3.13531 D36 3.13862 0.00015 0.00000 0.00093 0.00092 3.13954 D37 0.00129 -0.00003 0.00000 0.00394 0.00393 0.00523 D38 0.00435 -0.00018 0.00000 0.00419 0.00419 0.00854 D39 -3.13945 -0.00010 0.00000 -0.00128 -0.00127 -3.14072 D40 -3.14152 0.00000 0.00000 0.00117 0.00116 -3.14036 D41 -0.00213 0.00008 0.00000 -0.00430 -0.00430 -0.00643 D42 -0.00529 0.00012 0.00000 -0.00184 -0.00184 -0.00713 D43 -3.13858 -0.00000 0.00000 -0.00277 -0.00278 -3.14136 D44 3.13851 0.00005 0.00000 0.00362 0.00362 -3.14105 D45 0.00521 -0.00008 0.00000 0.00269 0.00269 0.00790 D46 0.00097 0.00003 0.00000 -0.00283 -0.00283 -0.00186 D47 -3.13752 -0.00016 0.00000 -0.00038 -0.00039 -3.13791 D48 3.13428 0.00015 0.00000 -0.00187 -0.00187 3.13241 D49 -0.00421 -0.00003 0.00000 0.00058 0.00057 -0.00364 Item Value Threshold Converged? Maximum Force 0.021005 0.000450 NO RMS Force 0.002115 0.000300 NO Maximum Displacement 0.483677 0.001800 NO RMS Displacement 0.138105 0.001200 NO Predicted change in Energy=-2.044159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061308 0.809555 0.019341 2 7 0 0.103855 0.361790 1.405884 3 6 0 1.260332 -1.141484 2.612903 4 6 0 0.830852 -0.932211 3.757974 5 7 0 -0.686683 0.744765 3.504218 6 7 0 -0.548702 0.843669 2.351132 7 1 0 0.686014 -1.054267 4.809746 8 1 0 1.783475 -1.477228 1.745836 9 6 0 -1.379655 0.395874 -0.600194 10 6 0 -2.220830 1.363087 -1.162649 11 6 0 -3.440661 0.995273 -1.733042 12 6 0 -3.828861 -0.346795 -1.746225 13 6 0 -2.996705 -1.316009 -1.177723 14 6 0 -1.779284 -0.945710 -0.606968 15 1 0 -1.133912 -1.704536 -0.168965 16 1 0 -3.291264 -2.362066 -1.184081 17 1 0 -4.777520 -0.634949 -2.190460 18 1 0 -4.082474 1.754417 -2.171825 19 1 0 -1.918210 2.407975 -1.154377 20 1 0 0.070434 1.894943 -0.056346 21 1 0 0.775829 0.343909 -0.508956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466381 0.000000 3 C 3.504262 2.248148 0.000000 4 C 4.219843 2.781239 1.240740 0.000000 5 N 3.541138 2.274780 2.853637 2.275863 0.000000 6 N 2.382429 1.245605 2.698511 2.652569 1.165516 7 H 5.194257 3.732346 2.272348 1.068691 2.612511 8 H 3.407841 2.513698 1.066868 2.291993 3.759101 9 C 1.514264 2.495258 4.433621 5.063968 4.177096 10 C 2.523298 3.606123 5.713682 6.228458 4.951321 11 C 3.811216 4.776794 6.749245 7.218883 5.922504 12 C 4.318428 5.089611 6.747845 7.235457 6.215459 13 C 3.816745 4.370756 5.702778 6.257683 5.612803 14 C 2.534691 3.050794 4.432287 5.085834 4.577481 15 H 2.739816 2.877833 3.713250 4.458434 4.437495 16 H 4.684018 5.064993 6.051772 6.592438 6.198096 17 H 5.404856 6.144510 7.732046 8.180835 7.146182 18 H 4.675868 5.680208 7.734691 8.156056 6.690908 19 H 2.716734 3.851046 6.074059 6.545638 5.097591 20 H 1.095971 2.118912 4.214337 4.808333 3.817558 21 H 1.093948 2.029404 3.491009 4.454010 4.290127 6 7 8 9 10 6 N 0.000000 7 H 3.342374 0.000000 8 H 3.345444 3.281899 0.000000 9 C 3.098601 5.969702 4.360935 0.000000 10 C 3.925872 7.068440 5.706236 1.399797 0.000000 11 C 5.006685 8.002384 6.745921 2.427009 1.395932 12 C 5.381912 7.991581 6.706018 2.804202 2.418682 13 C 4.807260 7.034253 5.605650 2.424651 2.789223 14 C 3.669682 5.952333 4.302493 1.399856 2.415428 15 H 3.631351 5.340650 3.497039 2.158256 3.402809 16 H 5.504191 7.311296 5.926241 3.406084 3.875959 17 H 6.379284 8.889821 7.697436 3.890633 3.403705 18 H 5.811553 8.908957 7.758927 3.408943 2.153437 19 H 4.075684 7.371558 6.099877 2.155391 1.087859 20 H 2.698973 5.723253 4.189738 2.155397 2.599359 21 H 3.191277 5.500142 3.068547 2.158040 3.232027 11 12 13 14 15 11 C 0.000000 12 C 1.397146 0.000000 13 C 2.418160 1.398232 0.000000 14 C 2.792066 2.420200 1.394631 0.000000 15 H 3.880257 3.404990 2.153728 1.088194 0.000000 16 H 3.405202 2.160170 1.086757 2.150630 2.473252 17 H 2.157323 1.086431 2.158884 3.404914 4.301899 18 H 1.086625 2.158829 3.405091 3.878678 4.966872 19 H 2.156024 3.404354 3.877080 3.400906 4.301035 20 H 3.993559 4.804745 4.579852 3.434232 3.797286 21 H 4.438632 4.817787 4.175475 2.863796 2.821140 16 17 18 19 20 16 H 0.000000 17 H 2.490921 0.000000 18 H 4.306632 2.488474 0.000000 19 H 4.963814 4.302151 2.479189 0.000000 20 H 5.540301 5.870047 4.662794 2.328858 0.000000 21 H 4.931465 5.884327 5.325201 3.454675 1.762993 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251497 0.808879 -1.192432 2 7 0 1.466006 0.401140 -0.478996 3 6 0 3.218461 -0.989611 -0.700085 4 6 0 3.835614 -0.790566 0.357714 5 7 0 2.594786 0.765115 1.462138 6 7 0 1.772002 0.851768 0.641197 7 1 0 4.576279 -0.902751 1.119903 8 1 0 2.884568 -1.302545 -1.663825 9 6 0 -1.025122 0.287580 -0.566743 10 6 0 -2.045259 1.179362 -0.215350 11 6 0 -3.225162 0.711982 0.366037 12 6 0 -3.394517 -0.655001 0.599901 13 6 0 -2.375117 -1.549326 0.259227 14 6 0 -1.196575 -1.079640 -0.319938 15 1 0 -0.407817 -1.780420 -0.586273 16 1 0 -2.499085 -2.614139 0.437681 17 1 0 -4.312499 -1.020593 1.051548 18 1 0 -4.012344 1.413327 0.629121 19 1 0 -1.914726 2.243638 -0.398965 20 1 0 0.207981 1.899364 -1.292928 21 1 0 0.385158 0.396003 -2.196618 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1750018 0.4841981 0.4596108 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 608.3777069803 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.74D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.997041 -0.076614 -0.002684 -0.005749 Ang= -8.82 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10123707. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1432 231. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 3.96D-15 for 1836 598. Error on total polarization charges = 0.00829 SCF Done: E(RB3LYP) = -512.450973348 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000281798 0.000489809 -0.000398171 2 7 0.003005682 0.001172811 -0.007281195 3 6 -0.006888677 0.003311658 0.024853749 4 6 0.009870742 -0.007832437 -0.021081393 5 7 -0.003613296 0.001966874 0.006446517 6 7 0.001080422 -0.001396065 -0.000173604 7 1 -0.001086130 0.002068409 0.000275078 8 1 -0.000259737 0.000118976 -0.001176936 9 6 -0.001467199 0.002389683 0.000379821 10 6 0.000737976 -0.000567587 0.000424937 11 6 -0.000793154 -0.001394542 -0.001491695 12 6 -0.000648531 0.001017834 0.000477476 13 6 0.000252220 -0.000189617 -0.000343960 14 6 0.000157335 -0.001621223 -0.001104028 15 1 -0.000328078 0.000858495 0.000163388 16 1 -0.000383903 0.000128963 -0.000039006 17 1 -0.000062634 -0.000114674 -0.000110453 18 1 -0.000243150 -0.000047386 0.000181470 19 1 -0.000192765 -0.000220607 0.000087028 20 1 0.000709382 -0.000049246 0.000477197 21 1 0.000435294 -0.000090126 -0.000566222 ------------------------------------------------------------------- Cartesian Forces: Max 0.024853749 RMS 0.004770943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020562906 RMS 0.002390319 Search for a saddle point. Step number 34 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05070 0.00025 0.00038 0.00379 0.01018 Eigenvalues --- 0.01448 0.01677 0.01821 0.02092 0.02120 Eigenvalues --- 0.02128 0.02134 0.02135 0.02138 0.02143 Eigenvalues --- 0.02185 0.02687 0.04992 0.05681 0.06550 Eigenvalues --- 0.07951 0.10347 0.13511 0.15581 0.15984 Eigenvalues --- 0.15997 0.15999 0.16001 0.16020 0.22001 Eigenvalues --- 0.22001 0.22401 0.22615 0.23653 0.23943 Eigenvalues --- 0.25049 0.26346 0.31342 0.34191 0.34206 Eigenvalues --- 0.35115 0.35136 0.35205 0.35205 0.35217 Eigenvalues --- 0.36091 0.36460 0.36475 0.41812 0.41879 Eigenvalues --- 0.45556 0.45831 0.46031 0.46344 0.67016 Eigenvalues --- 0.75615 0.86772 Eigenvectors required to have negative eigenvalues: R5 R9 A17 D22 R7 1 0.70750 0.58956 0.21143 0.11777 -0.11547 A12 A9 D21 A7 A16 1 0.10523 -0.10452 0.09736 0.08072 -0.07798 RFO step: Lambda0=9.808525544D-04 Lambda=-1.17016421D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05443433 RMS(Int)= 0.00077485 Iteration 2 RMS(Cart)= 0.00118732 RMS(Int)= 0.00005996 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00005996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77106 0.00218 0.00000 0.00802 0.00802 2.77908 R2 2.86154 0.00309 0.00000 0.00804 0.00804 2.86958 R3 2.07108 0.00000 0.00000 -0.00000 -0.00000 2.07108 R4 2.06726 0.00065 0.00000 0.00133 0.00133 2.06860 R5 4.24838 0.00357 0.00000 -0.07332 -0.07328 4.17511 R6 2.35385 0.00349 0.00000 0.01339 0.01337 2.36722 R7 2.34466 -0.02056 0.00000 -0.01219 -0.01215 2.33251 R8 2.01609 0.00079 0.00000 0.00196 0.00196 2.01805 R9 4.30076 0.00158 0.00000 -0.15103 -0.15105 4.14970 R10 2.01953 0.00018 0.00000 0.00046 0.00046 2.02000 R11 2.20251 0.00447 0.00000 0.01648 0.01643 2.21894 R12 2.64523 -0.00003 0.00000 -0.00017 -0.00016 2.64507 R13 2.64534 0.00126 0.00000 0.00307 0.00307 2.64842 R14 2.63793 0.00168 0.00000 0.00317 0.00317 2.64109 R15 2.05576 -0.00026 0.00000 -0.00065 -0.00065 2.05511 R16 2.64022 -0.00105 0.00000 -0.00203 -0.00204 2.63819 R17 2.05342 0.00004 0.00000 0.00008 0.00008 2.05350 R18 2.64228 0.00000 0.00000 -0.00007 -0.00007 2.64220 R19 2.05306 0.00013 0.00000 0.00033 0.00033 2.05339 R20 2.63547 0.00067 0.00000 0.00125 0.00125 2.63672 R21 2.05367 -0.00002 0.00000 -0.00005 -0.00005 2.05362 R22 2.05639 -0.00073 0.00000 -0.00188 -0.00188 2.05451 A1 1.98395 0.00156 0.00000 0.00533 0.00532 1.98927 A2 1.93282 -0.00124 0.00000 -0.00997 -0.00997 1.92285 A3 1.81364 -0.00002 0.00000 0.00209 0.00208 1.81572 A4 1.92511 0.00011 0.00000 0.00363 0.00364 1.92876 A5 1.93090 -0.00046 0.00000 -0.00072 -0.00073 1.93016 A6 1.87152 -0.00005 0.00000 -0.00086 -0.00086 1.87066 A7 2.44930 0.00458 0.00000 0.01916 0.01901 2.46831 A8 2.14172 0.00005 0.00000 -0.01057 -0.01072 2.13101 A9 1.69184 -0.00463 0.00000 -0.00790 -0.00797 1.68387 A10 1.77690 0.00370 0.00000 0.00397 0.00410 1.78100 A11 1.59713 -0.00277 0.00000 0.00705 0.00698 1.60411 A12 2.90813 -0.00094 0.00000 -0.01070 -0.01078 2.89735 A13 1.82574 0.00299 0.00000 0.01269 0.01269 1.83843 A14 2.78169 0.00083 0.00000 -0.00129 -0.00139 2.78030 A15 1.67450 -0.00381 0.00000 -0.01040 -0.01050 1.66400 A16 1.66483 -0.00322 0.00000 0.02336 0.02328 1.68811 A17 2.46541 0.00117 0.00000 -0.03203 -0.03206 2.43335 A18 2.09302 0.00159 0.00000 0.00724 0.00722 2.10023 A19 2.10870 -0.00025 0.00000 -0.00251 -0.00254 2.10617 A20 2.08140 -0.00134 0.00000 -0.00460 -0.00462 2.07678 A21 2.10277 0.00056 0.00000 0.00215 0.00215 2.10492 A22 2.08685 -0.00021 0.00000 -0.00064 -0.00065 2.08621 A23 2.09356 -0.00035 0.00000 -0.00150 -0.00150 2.09205 A24 2.09412 0.00030 0.00000 0.00108 0.00105 2.09517 A25 2.09100 0.00000 0.00000 0.00040 0.00038 2.09138 A26 2.09805 -0.00030 0.00000 -0.00140 -0.00142 2.09663 A27 2.09053 -0.00032 0.00000 -0.00141 -0.00143 2.08910 A28 2.09584 0.00023 0.00000 0.00099 0.00099 2.09682 A29 2.09680 0.00008 0.00000 0.00047 0.00047 2.09726 A30 2.09656 0.00024 0.00000 0.00042 0.00041 2.09697 A31 2.09847 -0.00051 0.00000 -0.00236 -0.00236 2.09611 A32 2.08814 0.00027 0.00000 0.00197 0.00197 2.09011 A33 2.10093 0.00055 0.00000 0.00250 0.00249 2.10342 A34 2.09098 -0.00071 0.00000 -0.00387 -0.00388 2.08710 A35 2.09126 0.00016 0.00000 0.00141 0.00140 2.09266 D1 1.87620 0.00006 0.00000 0.05867 0.05869 1.93489 D2 -1.23089 0.00028 0.00000 0.02213 0.02213 -1.20876 D3 -2.22834 0.00041 0.00000 0.05964 0.05965 -2.16869 D4 0.94775 0.00063 0.00000 0.02311 0.02309 0.97084 D5 -0.22395 -0.00022 0.00000 0.05529 0.05530 -0.16865 D6 2.95214 0.00000 0.00000 0.01875 0.01874 2.97088 D7 2.18635 -0.00027 0.00000 -0.05253 -0.05251 2.13384 D8 -0.94356 -0.00061 0.00000 -0.06541 -0.06543 -1.00899 D9 0.00357 0.00012 0.00000 -0.04620 -0.04619 -0.04261 D10 -3.12633 -0.00022 0.00000 -0.05908 -0.05910 3.09775 D11 -2.06418 0.00039 0.00000 -0.04697 -0.04695 -2.11114 D12 1.08909 0.00005 0.00000 -0.05986 -0.05987 1.02922 D13 -3.11789 0.00009 0.00000 -0.03001 -0.03001 3.13528 D14 0.04570 0.00019 0.00000 -0.03293 -0.03312 0.01259 D15 -0.00553 -0.00008 0.00000 0.00079 0.00098 -0.00455 D16 -3.12513 0.00002 0.00000 -0.00214 -0.00212 -3.12725 D17 3.13234 -0.00004 0.00000 0.01357 0.01325 -3.13759 D18 0.01293 -0.00003 0.00000 -0.01045 -0.01022 0.00271 D19 0.00131 0.00009 0.00000 0.00249 0.00247 0.00379 D20 3.05751 0.00021 0.00000 0.03674 0.03673 3.09424 D21 3.04772 0.00005 0.00000 0.01951 0.01949 3.06722 D22 -0.17927 0.00016 0.00000 0.05377 0.05375 -0.12552 D23 0.00295 -0.00012 0.00000 -0.00635 -0.00640 -0.00345 D24 -3.10843 -0.00024 0.00000 -0.01837 -0.01846 -3.12689 D25 -0.01204 0.00006 0.00000 0.01149 0.01135 -0.00070 D26 -3.13801 -0.00025 0.00000 -0.00763 -0.00766 3.13752 D27 0.00463 -0.00026 0.00000 -0.00735 -0.00737 -0.00273 D28 -0.00792 0.00009 0.00000 0.00507 0.00506 -0.00286 D29 3.13473 0.00008 0.00000 0.00535 0.00534 3.14007 D30 3.13933 0.00013 0.00000 0.00233 0.00230 -3.14156 D31 -0.00781 0.00042 0.00000 0.01241 0.01236 0.00456 D32 0.00934 -0.00022 0.00000 -0.01055 -0.01053 -0.00119 D33 -3.13779 0.00006 0.00000 -0.00047 -0.00046 -3.13825 D34 -0.00099 0.00018 0.00000 0.00644 0.00643 0.00544 D35 -3.13531 -0.00014 0.00000 -0.00516 -0.00517 -3.14047 D36 3.13954 0.00019 0.00000 0.00615 0.00614 -3.13750 D37 0.00523 -0.00013 0.00000 -0.00544 -0.00545 -0.00023 D38 0.00854 -0.00031 0.00000 -0.01246 -0.01246 -0.00392 D39 -3.14072 -0.00015 0.00000 -0.00586 -0.00585 3.13662 D40 -3.14036 0.00002 0.00000 -0.00081 -0.00082 -3.14118 D41 -0.00643 0.00018 0.00000 0.00580 0.00579 -0.00064 D42 -0.00713 0.00017 0.00000 0.00702 0.00702 -0.00011 D43 -3.14136 0.00003 0.00000 0.00239 0.00240 -3.13896 D44 -3.14105 0.00001 0.00000 0.00040 0.00040 -3.14065 D45 0.00790 -0.00013 0.00000 -0.00422 -0.00422 0.00368 D46 -0.00186 0.00009 0.00000 0.00453 0.00453 0.00267 D47 -3.13791 -0.00019 0.00000 -0.00553 -0.00555 3.13972 D48 3.13241 0.00023 0.00000 0.00911 0.00912 3.14154 D49 -0.00364 -0.00005 0.00000 -0.00095 -0.00096 -0.00460 Item Value Threshold Converged? Maximum Force 0.020563 0.000450 NO RMS Force 0.002390 0.000300 NO Maximum Displacement 0.212218 0.001800 NO RMS Displacement 0.054178 0.001200 NO Predicted change in Energy=-1.151542D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047950 0.762242 0.011591 2 7 0 0.113421 0.325092 1.406437 3 6 0 1.261010 -1.095984 2.649379 4 6 0 0.826519 -0.858390 3.779994 5 7 0 -0.667422 0.727637 3.506569 6 7 0 -0.549968 0.827890 2.342555 7 1 0 0.690583 -0.941966 4.836953 8 1 0 1.796221 -1.461448 1.800610 9 6 0 -1.380022 0.375194 -0.606206 10 6 0 -2.231526 1.358228 -1.123675 11 6 0 -3.456610 1.007883 -1.697900 12 6 0 -3.844617 -0.332015 -1.753825 13 6 0 -3.000390 -1.319750 -1.237485 14 6 0 -1.775699 -0.967802 -0.669067 15 1 0 -1.123146 -1.738960 -0.267208 16 1 0 -3.294827 -2.364976 -1.279815 17 1 0 -4.798819 -0.605712 -2.195759 18 1 0 -4.107453 1.781305 -2.096733 19 1 0 -1.933870 2.403228 -1.078198 20 1 0 0.111721 1.843710 -0.066390 21 1 0 0.777566 0.274593 -0.516603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.470625 0.000000 3 C 3.481998 2.209371 0.000000 4 C 4.194283 2.746437 1.234311 0.000000 5 N 3.549622 2.276469 2.789124 2.195929 0.000000 6 N 2.385315 1.252680 2.659901 2.608542 1.174212 7 H 5.170482 3.702296 2.265963 1.068937 2.530152 8 H 3.397993 2.485742 1.067907 2.285162 3.711054 9 C 1.518518 2.506714 4.442776 5.062540 4.188906 10 C 2.532199 3.601057 5.697096 6.189589 4.927801 11 C 3.821212 4.779982 6.751372 7.199687 5.911396 12 C 4.327676 5.107358 6.785225 7.260836 6.236118 13 C 3.822537 4.403595 5.772116 6.327179 5.669266 14 C 2.538004 3.089994 4.500013 5.155352 4.640983 15 H 2.736748 2.930954 3.821531 4.577820 4.531354 16 H 4.689289 5.105738 6.148541 6.697534 6.275107 17 H 5.414282 6.162168 7.774140 8.210841 7.166784 18 H 4.686479 5.675257 7.721708 8.114678 6.658906 19 H 2.727118 3.831901 6.028812 6.469926 5.042974 20 H 1.095969 2.115520 4.163901 4.754678 3.823444 21 H 1.094654 2.035122 3.483625 4.443737 4.298738 6 7 8 9 10 6 N 0.000000 7 H 3.300512 0.000000 8 H 3.322556 3.272870 0.000000 9 C 3.096629 5.970788 4.388000 0.000000 10 C 3.888913 7.025575 5.720556 1.399710 0.000000 11 C 4.980585 7.981567 6.777123 2.429877 1.397607 12 C 5.383346 8.023617 6.762299 2.809164 2.419933 13 C 4.840827 7.117921 5.679576 2.428362 2.788489 14 C 3.714403 6.033197 4.370538 1.401481 2.413475 15 H 3.705146 5.475150 3.588257 2.156514 3.399208 16 H 5.554295 7.437963 6.018650 3.410096 3.875208 17 H 6.379987 8.927801 7.758724 3.895770 3.405498 18 H 5.768187 8.860777 7.781909 3.411407 2.155212 19 H 4.012284 7.284717 6.094001 2.154633 1.087516 20 H 2.696802 5.669026 4.152987 2.161768 2.616171 21 H 3.200511 5.490733 3.069361 2.161790 3.255370 11 12 13 14 15 11 C 0.000000 12 C 1.396068 0.000000 13 C 2.416194 1.398193 0.000000 14 C 2.790572 2.421022 1.395291 0.000000 15 H 3.877767 3.405280 2.154350 1.087199 0.000000 16 H 3.402521 2.158676 1.086730 2.152407 2.476584 17 H 2.157100 1.086608 2.159279 3.406046 4.302805 18 H 1.086668 2.157033 3.403004 3.877228 4.964425 19 H 2.156328 3.404260 3.876004 3.399448 4.297988 20 H 4.011660 4.820149 4.589573 3.439502 3.794832 21 H 4.456615 4.823201 4.163478 2.843580 2.780161 16 17 18 19 20 16 H 0.000000 17 H 2.489168 0.000000 18 H 4.303413 2.487095 0.000000 19 H 4.962723 4.302394 2.479650 0.000000 20 H 5.548874 5.886194 4.682694 2.349736 0.000000 21 H 4.912656 5.889869 5.350739 3.492615 1.763000 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263518 0.698016 -1.247474 2 7 0 1.478213 0.329974 -0.504644 3 6 0 3.238247 -1.000350 -0.622296 4 6 0 3.840645 -0.723183 0.418770 5 7 0 2.615509 0.806805 1.408861 6 7 0 1.772320 0.856722 0.593193 7 1 0 4.587718 -0.761870 1.182322 8 1 0 2.925658 -1.389488 -1.566374 9 6 0 -1.025835 0.246418 -0.584507 10 6 0 -2.011265 1.180799 -0.245319 11 6 0 -3.202090 0.770803 0.360605 12 6 0 -3.415440 -0.580444 0.639211 13 6 0 -2.435158 -1.519770 0.305058 14 6 0 -1.249205 -1.108451 -0.304177 15 1 0 -0.488928 -1.842054 -0.560703 16 1 0 -2.595461 -2.573561 0.516739 17 1 0 -4.338751 -0.900356 1.114469 18 1 0 -3.959060 1.506853 0.617655 19 1 0 -1.846490 2.234597 -0.457568 20 1 0 0.244143 1.778757 -1.428507 21 1 0 0.388371 0.209592 -2.219133 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2114823 0.4805674 0.4579283 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 608.5366772198 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999656 0.025990 0.000345 0.003392 Ang= 3.00 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10002828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 445. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 993 384. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 445. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1183 1104. Error on total polarization charges = 0.00828 SCF Done: E(RB3LYP) = -512.451039802 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0099 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000792218 0.000081168 0.000079935 2 7 -0.000047464 0.001022564 -0.000394902 3 6 -0.000603129 0.001093796 0.004915659 4 6 0.001715089 -0.002423721 -0.003755268 5 7 0.000686794 -0.000275436 -0.002560141 6 7 -0.001170979 0.000466639 0.001384795 7 1 -0.000047885 0.000539622 0.000004215 8 1 0.000039923 -0.000609456 0.000259958 9 6 -0.000213787 0.000818999 0.000026270 10 6 0.000564220 -0.000201539 0.000258772 11 6 -0.000333287 -0.000355909 -0.000040940 12 6 -0.000091333 0.000547792 -0.000106764 13 6 0.000606420 -0.000168029 0.000325618 14 6 -0.000349847 -0.000415236 -0.000342097 15 1 0.000020205 -0.000006674 0.000125891 16 1 -0.000033167 0.000007805 -0.000014308 17 1 0.000068211 -0.000069657 -0.000061096 18 1 0.000061425 0.000078124 0.000057641 19 1 -0.000097157 0.000056278 -0.000003927 20 1 0.000172658 -0.000077014 -0.000075506 21 1 -0.000154693 -0.000110116 -0.000083806 ------------------------------------------------------------------- Cartesian Forces: Max 0.004915659 RMS 0.001012511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004460097 RMS 0.000581179 Search for a saddle point. Step number 35 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 22 23 24 29 30 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04164 -0.00134 0.00048 0.00377 0.00994 Eigenvalues --- 0.01444 0.01644 0.01814 0.02088 0.02120 Eigenvalues --- 0.02127 0.02134 0.02136 0.02139 0.02143 Eigenvalues --- 0.02193 0.02673 0.04990 0.05632 0.06547 Eigenvalues --- 0.07859 0.10351 0.13508 0.15636 0.15982 Eigenvalues --- 0.15998 0.15999 0.16001 0.16022 0.22001 Eigenvalues --- 0.22001 0.22405 0.22611 0.23657 0.23928 Eigenvalues --- 0.25056 0.26525 0.31361 0.34191 0.34206 Eigenvalues --- 0.35115 0.35136 0.35205 0.35205 0.35217 Eigenvalues --- 0.36094 0.36460 0.36475 0.41813 0.41882 Eigenvalues --- 0.45555 0.45831 0.46030 0.46348 0.66990 Eigenvalues --- 0.75404 0.86937 Eigenvectors required to have negative eigenvalues: R5 R9 A17 D22 A12 1 0.69316 0.58481 0.22056 0.13643 0.11236 A9 D21 R7 A16 A7 1 -0.10627 0.10615 -0.10344 -0.08615 0.07759 RFO step: Lambda0=8.630322256D-05 Lambda=-1.54269837D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16995652 RMS(Int)= 0.01040425 Iteration 2 RMS(Cart)= 0.02285536 RMS(Int)= 0.00049395 Iteration 3 RMS(Cart)= 0.00021026 RMS(Int)= 0.00048181 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00048181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77908 -0.00002 0.00000 0.00654 0.00654 2.78562 R2 2.86958 -0.00034 0.00000 -0.00803 -0.00803 2.86155 R3 2.07108 -0.00005 0.00000 0.00022 0.00022 2.07130 R4 2.06860 -0.00003 0.00000 -0.00192 -0.00192 2.06668 R5 4.17511 0.00191 0.00000 0.01094 0.01090 4.18601 R6 2.36722 -0.00058 0.00000 0.00462 0.00468 2.37190 R7 2.33251 -0.00446 0.00000 -0.01013 -0.01022 2.32229 R8 2.01805 0.00002 0.00000 -0.00012 -0.00012 2.01793 R9 4.14970 0.00032 0.00000 -0.22300 -0.22299 3.92672 R10 2.02000 -0.00003 0.00000 0.00006 0.00006 2.02006 R11 2.21894 -0.00238 0.00000 0.00176 0.00185 2.22079 R12 2.64507 -0.00044 0.00000 -0.00389 -0.00389 2.64118 R13 2.64842 0.00027 0.00000 0.00299 0.00300 2.65141 R14 2.64109 0.00015 0.00000 0.00103 0.00103 2.64213 R15 2.05511 0.00003 0.00000 0.00042 0.00042 2.05553 R16 2.63819 -0.00023 0.00000 -0.00176 -0.00176 2.63642 R17 2.05350 -0.00000 0.00000 -0.00005 -0.00005 2.05346 R18 2.64220 0.00034 0.00000 0.00315 0.00315 2.64535 R19 2.05339 -0.00002 0.00000 -0.00023 -0.00023 2.05316 R20 2.63672 -0.00047 0.00000 -0.00433 -0.00433 2.63239 R21 2.05362 0.00000 0.00000 -0.00002 -0.00002 2.05360 R22 2.05451 0.00006 0.00000 0.00112 0.00112 2.05563 A1 1.98927 0.00009 0.00000 -0.00048 -0.00048 1.98879 A2 1.92285 -0.00005 0.00000 -0.00404 -0.00404 1.91880 A3 1.81572 0.00008 0.00000 0.00596 0.00596 1.82169 A4 1.92876 -0.00001 0.00000 0.00182 0.00182 1.93058 A5 1.93016 -0.00011 0.00000 -0.00457 -0.00457 1.92560 A6 1.87066 -0.00001 0.00000 0.00154 0.00155 1.87220 A7 2.46831 0.00097 0.00000 0.04113 0.04007 2.50838 A8 2.13101 -0.00085 0.00000 -0.02689 -0.02764 2.10337 A9 1.68387 -0.00012 0.00000 -0.01434 -0.01473 1.66914 A10 1.78100 0.00013 0.00000 -0.01804 -0.01876 1.76224 A11 1.60411 0.00047 0.00000 0.03551 0.03464 1.63875 A12 2.89735 -0.00060 0.00000 -0.01496 -0.01561 2.88174 A13 1.83843 -0.00004 0.00000 0.02307 0.02251 1.86094 A14 2.78030 0.00047 0.00000 -0.01346 -0.01417 2.76613 A15 1.66400 -0.00042 0.00000 -0.00773 -0.00848 1.65552 A16 1.68811 0.00108 0.00000 0.07167 0.07224 1.76036 A17 2.43335 -0.00104 0.00000 -0.06221 -0.06165 2.37169 A18 2.10023 0.00006 0.00000 0.00257 0.00255 2.10279 A19 2.10617 -0.00021 0.00000 -0.00490 -0.00492 2.10124 A20 2.07678 0.00015 0.00000 0.00235 0.00233 2.07912 A21 2.10492 -0.00008 0.00000 -0.00167 -0.00167 2.10325 A22 2.08621 0.00014 0.00000 0.00367 0.00367 2.08988 A23 2.09205 -0.00006 0.00000 -0.00201 -0.00200 2.09005 A24 2.09517 -0.00001 0.00000 -0.00005 -0.00008 2.09509 A25 2.09138 -0.00011 0.00000 -0.00298 -0.00300 2.08838 A26 2.09663 0.00012 0.00000 0.00308 0.00306 2.09970 A27 2.08910 0.00003 0.00000 0.00141 0.00140 2.09050 A28 2.09682 0.00005 0.00000 0.00131 0.00131 2.09813 A29 2.09726 -0.00009 0.00000 -0.00271 -0.00271 2.09455 A30 2.09697 -0.00005 0.00000 -0.00159 -0.00160 2.09537 A31 2.09611 -0.00001 0.00000 -0.00062 -0.00062 2.09548 A32 2.09011 0.00006 0.00000 0.00220 0.00220 2.09231 A33 2.10342 -0.00004 0.00000 -0.00040 -0.00040 2.10301 A34 2.08710 -0.00002 0.00000 -0.00061 -0.00062 2.08649 A35 2.09266 0.00006 0.00000 0.00104 0.00103 2.09368 D1 1.93489 0.00006 0.00000 0.18053 0.18035 2.11524 D2 -1.20876 0.00019 0.00000 0.08752 0.08771 -1.12106 D3 -2.16869 0.00007 0.00000 0.17936 0.17918 -1.98951 D4 0.97084 0.00021 0.00000 0.08635 0.08654 1.05738 D5 -0.16865 0.00008 0.00000 0.18244 0.18225 0.01361 D6 2.97088 0.00022 0.00000 0.08943 0.08961 3.06050 D7 2.13384 -0.00007 0.00000 -0.23189 -0.23189 1.90195 D8 -1.00899 -0.00011 0.00000 -0.22119 -0.22120 -1.23018 D9 -0.04261 -0.00006 0.00000 -0.22759 -0.22758 -0.27019 D10 3.09775 -0.00011 0.00000 -0.21688 -0.21689 2.88086 D11 -2.11114 0.00002 0.00000 -0.22777 -0.22777 -2.33891 D12 1.02922 -0.00002 0.00000 -0.21707 -0.21707 0.81215 D13 3.13528 0.00009 0.00000 -0.04910 -0.04919 3.08610 D14 0.01259 0.00012 0.00000 -0.08127 -0.08356 -0.07097 D15 -0.00455 -0.00003 0.00000 0.03022 0.03100 0.02645 D16 -3.12725 0.00000 0.00000 -0.00195 -0.00336 -3.13061 D17 -3.13759 -0.00005 0.00000 0.02976 0.02716 -3.11043 D18 0.00271 0.00003 0.00000 -0.02854 -0.02780 -0.02509 D19 0.00379 0.00001 0.00000 -0.02129 -0.02230 -0.01851 D20 3.09424 0.00008 0.00000 0.08678 0.08657 -3.10238 D21 3.06722 0.00008 0.00000 0.11686 0.11598 -3.09999 D22 -0.12552 0.00014 0.00000 0.22492 0.22484 0.09932 D23 -0.00345 -0.00001 0.00000 0.01452 0.01546 0.01201 D24 -3.12689 -0.00005 0.00000 -0.02317 -0.02392 3.13237 D25 -0.00070 -0.00003 0.00000 0.01712 0.01649 0.01579 D26 3.13752 -0.00006 0.00000 0.01026 0.01029 -3.13538 D27 -0.00273 -0.00007 0.00000 0.01120 0.01123 0.00849 D28 -0.00286 -0.00002 0.00000 -0.00026 -0.00027 -0.00313 D29 3.14007 -0.00002 0.00000 0.00068 0.00067 3.14074 D30 -3.14156 0.00008 0.00000 -0.00439 -0.00437 3.13725 D31 0.00456 0.00009 0.00000 -0.01104 -0.01103 -0.00647 D32 -0.00119 0.00004 0.00000 0.00617 0.00617 0.00499 D33 -3.13825 0.00005 0.00000 -0.00048 -0.00048 -3.13873 D34 0.00544 -0.00003 0.00000 -0.00893 -0.00892 -0.00348 D35 -3.14047 -0.00000 0.00000 0.00238 0.00236 -3.13811 D36 -3.13750 -0.00003 0.00000 -0.00987 -0.00985 3.13583 D37 -0.00023 0.00001 0.00000 0.00143 0.00143 0.00120 D38 -0.00392 0.00006 0.00000 0.01217 0.01217 0.00826 D39 3.13662 0.00006 0.00000 0.01432 0.01433 -3.13223 D40 -3.14118 0.00003 0.00000 0.00084 0.00083 -3.14034 D41 -0.00064 0.00003 0.00000 0.00299 0.00299 0.00235 D42 -0.00011 -0.00004 0.00000 -0.00630 -0.00631 -0.00642 D43 -3.13896 -0.00003 0.00000 -0.00104 -0.00104 -3.14000 D44 -3.14065 -0.00004 0.00000 -0.00846 -0.00846 3.13408 D45 0.00368 -0.00003 0.00000 -0.00319 -0.00319 0.00049 D46 0.00267 -0.00001 0.00000 -0.00291 -0.00291 -0.00023 D47 3.13972 -0.00002 0.00000 0.00375 0.00377 -3.13969 D48 3.14154 -0.00002 0.00000 -0.00816 -0.00817 3.13337 D49 -0.00460 -0.00003 0.00000 -0.00150 -0.00149 -0.00609 Item Value Threshold Converged? Maximum Force 0.004460 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.672394 0.001800 NO RMS Displacement 0.186858 0.001200 NO Predicted change in Energy=-7.981129D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004597 0.618440 -0.052509 2 7 0 0.127055 0.249299 1.368521 3 6 0 1.292275 -0.984117 2.792531 4 6 0 0.776356 -0.659492 3.859604 5 7 0 -0.677338 0.755837 3.410820 6 7 0 -0.577054 0.813107 2.241315 7 1 0 0.610813 -0.627621 4.915196 8 1 0 1.883590 -1.438283 2.028093 9 6 0 -1.361256 0.302696 -0.646472 10 6 0 -2.251807 1.331232 -0.966579 11 6 0 -3.507479 1.039967 -1.508137 12 6 0 -3.879004 -0.285153 -1.737113 13 6 0 -2.994621 -1.320935 -1.413646 14 6 0 -1.745089 -1.027843 -0.872156 15 1 0 -1.058394 -1.833869 -0.623023 16 1 0 -3.278655 -2.354704 -1.591422 17 1 0 -4.850640 -0.514285 -2.165914 18 1 0 -4.187733 1.850608 -1.754929 19 1 0 -1.964885 2.366323 -0.795003 20 1 0 0.238401 1.678711 -0.187344 21 1 0 0.774784 0.040082 -0.556608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.474084 0.000000 3 C 3.513448 2.215142 0.000000 4 C 4.188989 2.730015 1.228901 0.000000 5 N 3.530737 2.252690 2.699832 2.077929 0.000000 6 N 2.372179 1.255157 2.651083 2.572766 1.175193 7 H 5.158439 3.685364 2.257695 1.068969 2.415872 8 H 3.481992 2.523565 1.067842 2.277480 3.644784 9 C 1.514269 2.505618 4.530326 5.079361 4.139408 10 C 2.528547 3.504605 5.661471 6.035295 4.687393 11 C 3.816638 4.702144 6.755020 7.074747 5.682127 12 C 4.320347 5.096971 6.910018 7.289427 6.151059 13 C 3.814986 4.466649 6.015218 6.516513 5.740928 14 C 2.532072 3.186951 4.759982 5.374283 4.760829 15 H 2.729431 3.116268 4.232461 4.983915 4.808707 16 H 4.682659 5.209698 6.480042 7.002181 6.439311 17 H 5.406818 6.152458 7.908370 8.245667 7.080227 18 H 4.681357 5.562152 7.664564 7.903528 6.340848 19 H 2.729308 3.679517 5.891089 6.191552 4.684057 20 H 1.096085 2.115734 4.132911 4.704718 3.825840 21 H 1.093639 2.041922 3.540270 4.471278 4.285025 6 7 8 9 10 6 N 0.000000 7 H 3.261344 0.000000 8 H 3.342004 3.257683 0.000000 9 C 3.035590 5.973834 4.551190 0.000000 10 C 3.655658 6.828394 5.808596 1.397653 0.000000 11 C 4.764163 7.810274 6.907263 2.427408 1.398154 12 C 5.285540 8.032991 6.979540 2.806086 2.419544 13 C 4.874168 7.316699 5.971288 2.427471 2.790274 14 C 3.800935 6.261301 4.663392 1.403067 2.414728 15 H 3.929708 5.908735 3.979971 2.158051 3.400018 16 H 5.658935 7.774757 6.370988 3.410443 3.876979 17 H 6.280858 8.943289 7.987072 3.892552 3.405623 18 H 5.484831 8.582437 7.873311 3.407885 2.153847 19 H 3.682089 6.942931 6.103742 2.155222 1.087739 20 H 2.704185 5.611931 4.162987 2.159425 2.632315 21 H 3.202094 5.514830 3.177372 2.153998 3.315931 11 12 13 14 15 11 C 0.000000 12 C 1.395136 0.000000 13 C 2.417811 1.399860 0.000000 14 C 2.790400 2.419366 1.392998 0.000000 15 H 3.878193 3.405225 2.153407 1.087794 0.000000 16 H 3.403394 2.159789 1.086718 2.151679 2.477625 17 H 2.156954 1.086484 2.159027 3.403233 4.301505 18 H 1.086642 2.158033 3.405683 3.877019 4.964811 19 H 2.155777 3.403196 3.878008 3.402150 4.300338 20 H 4.022947 4.817838 4.577567 3.424710 3.769576 21 H 4.499217 4.812184 4.098207 2.754959 2.622335 16 17 18 19 20 16 H 0.000000 17 H 2.487633 0.000000 18 H 4.305555 2.490196 0.000000 19 H 4.964712 4.301729 2.475575 0.000000 20 H 5.532589 5.884072 4.698673 2.386740 0.000000 21 H 4.820395 5.877294 5.416692 3.601946 1.763283 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275773 0.178430 -1.412976 2 7 0 1.478793 0.072386 -0.567741 3 6 0 3.356062 -1.064675 -0.268064 4 6 0 3.857036 -0.446314 0.668340 5 7 0 2.555424 1.110022 1.117130 6 7 0 1.703212 0.919742 0.330615 7 1 0 4.576819 -0.179653 1.412315 8 1 0 3.142434 -1.763782 -1.046459 9 6 0 -1.024875 0.022913 -0.653279 10 6 0 -1.862541 1.122941 -0.449098 11 6 0 -3.060007 0.981522 0.258651 12 6 0 -3.429513 -0.265255 0.764040 13 6 0 -2.592849 -1.370408 0.568493 14 6 0 -1.399326 -1.226054 -0.135145 15 1 0 -0.751211 -2.086268 -0.287704 16 1 0 -2.876822 -2.344018 0.958878 17 1 0 -4.363601 -0.380177 1.306923 18 1 0 -3.702417 1.845379 0.406471 19 1 0 -1.581647 2.096065 -0.845712 20 1 0 0.289257 1.125092 -1.965291 21 1 0 0.386625 -0.626281 -2.145232 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2492951 0.4799029 0.4588785 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 609.9147793501 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.990713 0.135708 0.003457 0.007660 Ang= 15.63 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9882675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 885. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1804 1606. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1786. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1807 547. Error on total polarization charges = 0.00826 SCF Done: E(RB3LYP) = -512.451034052 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0097 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.002072001 -0.000305855 -0.000086763 2 7 0.002659812 -0.002024241 -0.002744249 3 6 0.003993913 -0.003004940 -0.014407903 4 6 -0.007584087 0.007082200 0.010664427 5 7 -0.001984205 0.000442583 0.012862484 6 7 0.000208343 -0.000022679 -0.006691153 7 1 0.001064860 -0.001553453 0.000424722 8 1 0.000375556 -0.000207192 0.000197983 9 6 0.000199731 -0.001437768 0.000187943 10 6 -0.001071714 0.000402871 -0.000138376 11 6 0.000356410 0.000413572 -0.000471047 12 6 -0.000051176 -0.000843875 0.000333194 13 6 -0.001241778 0.000392163 -0.000729725 14 6 0.000898933 0.000654785 0.000276779 15 1 -0.000063169 0.000199747 -0.000027910 16 1 -0.000055833 0.000012655 0.000031984 17 1 -0.000167428 0.000082697 0.000117996 18 1 -0.000205209 -0.000171594 -0.000104421 19 1 0.000204127 -0.000198487 0.000066555 20 1 0.000004659 0.000196386 -0.000005740 21 1 0.000386253 -0.000109575 0.000243218 ------------------------------------------------------------------- Cartesian Forces: Max 0.014407903 RMS 0.003343554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014093234 RMS 0.002013324 Search for a saddle point. Step number 36 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 27 28 29 30 32 33 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04818 0.00037 0.00133 0.00335 0.00974 Eigenvalues --- 0.01448 0.01628 0.01828 0.02074 0.02120 Eigenvalues --- 0.02125 0.02134 0.02135 0.02139 0.02144 Eigenvalues --- 0.02207 0.02650 0.04991 0.05630 0.06550 Eigenvalues --- 0.07760 0.10353 0.13513 0.15520 0.15979 Eigenvalues --- 0.15998 0.16000 0.16001 0.16022 0.22001 Eigenvalues --- 0.22002 0.22394 0.22600 0.23656 0.23818 Eigenvalues --- 0.25052 0.26554 0.31365 0.34191 0.34207 Eigenvalues --- 0.35115 0.35136 0.35205 0.35205 0.35217 Eigenvalues --- 0.36092 0.36460 0.36475 0.41813 0.41881 Eigenvalues --- 0.45542 0.45831 0.46019 0.46351 0.66993 Eigenvalues --- 0.75597 0.87454 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 R7 1 0.66741 0.62888 0.22402 0.12626 -0.10779 A16 A9 A11 D21 D22 1 -0.09879 -0.09342 -0.09301 0.08078 0.08072 RFO step: Lambda0=5.390205606D-04 Lambda=-8.45552022D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03899832 RMS(Int)= 0.00055676 Iteration 2 RMS(Cart)= 0.00092409 RMS(Int)= 0.00009890 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00009890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78562 0.00000 0.00000 -0.00222 -0.00222 2.78340 R2 2.86155 0.00136 0.00000 0.00461 0.00461 2.86616 R3 2.07130 0.00019 0.00000 0.00037 0.00037 2.07167 R4 2.06668 0.00022 0.00000 0.00068 0.00068 2.06735 R5 4.18601 -0.00310 0.00000 0.01680 0.01673 4.20275 R6 2.37190 0.00559 0.00000 0.00010 0.00014 2.37205 R7 2.32229 0.01409 0.00000 0.00710 0.00703 2.32932 R8 2.01793 0.00016 0.00000 0.00031 0.00031 2.01824 R9 3.92672 -0.00117 0.00000 0.13072 0.13076 4.05748 R10 2.02006 0.00021 0.00000 0.00032 0.00032 2.02038 R11 2.22079 0.01211 0.00000 0.00239 0.00247 2.22326 R12 2.64118 0.00102 0.00000 0.00288 0.00288 2.64406 R13 2.65141 -0.00045 0.00000 -0.00186 -0.00186 2.64955 R14 2.64213 0.00027 0.00000 -0.00026 -0.00026 2.64186 R15 2.05553 -0.00012 0.00000 -0.00032 -0.00032 2.05521 R16 2.63642 0.00016 0.00000 0.00100 0.00100 2.63743 R17 2.05346 0.00002 0.00000 0.00004 0.00004 2.05349 R18 2.64535 -0.00061 0.00000 -0.00196 -0.00196 2.64339 R19 2.05316 0.00009 0.00000 0.00021 0.00021 2.05337 R20 2.63239 0.00129 0.00000 0.00316 0.00316 2.63554 R21 2.05360 -0.00000 0.00000 -0.00001 -0.00001 2.05359 R22 2.05563 -0.00019 0.00000 -0.00050 -0.00050 2.05513 A1 1.98879 -0.00032 0.00000 -0.00165 -0.00165 1.98713 A2 1.91880 0.00018 0.00000 0.00193 0.00193 1.92074 A3 1.82169 -0.00029 0.00000 -0.00544 -0.00544 1.81625 A4 1.93058 0.00009 0.00000 0.00108 0.00108 1.93165 A5 1.92560 0.00036 0.00000 0.00317 0.00316 1.92876 A6 1.87220 -0.00003 0.00000 0.00076 0.00076 1.87296 A7 2.50838 -0.00216 0.00000 -0.01653 -0.01673 2.49165 A8 2.10337 0.00242 0.00000 0.01612 0.01595 2.11932 A9 1.66914 -0.00027 0.00000 0.00269 0.00250 1.67164 A10 1.76224 0.00058 0.00000 0.00928 0.00904 1.77128 A11 1.63875 0.00013 0.00000 -0.01568 -0.01571 1.62304 A12 2.88174 -0.00071 0.00000 0.00712 0.00710 2.88884 A13 1.86094 0.00076 0.00000 -0.00991 -0.01012 1.85082 A14 2.76613 -0.00226 0.00000 0.00200 0.00188 2.76801 A15 1.65552 0.00150 0.00000 0.00894 0.00882 1.66434 A16 1.76036 -0.00321 0.00000 -0.04162 -0.04140 1.71895 A17 2.37169 0.00214 0.00000 0.04021 0.04036 2.41206 A18 2.10279 0.00016 0.00000 -0.00071 -0.00071 2.10208 A19 2.10124 0.00049 0.00000 0.00269 0.00270 2.10394 A20 2.07912 -0.00065 0.00000 -0.00198 -0.00198 2.07714 A21 2.10325 0.00035 0.00000 0.00132 0.00131 2.10457 A22 2.08988 -0.00045 0.00000 -0.00255 -0.00255 2.08733 A23 2.09005 0.00010 0.00000 0.00123 0.00123 2.09128 A24 2.09509 0.00004 0.00000 0.00003 0.00002 2.09510 A25 2.08838 0.00027 0.00000 0.00200 0.00200 2.09038 A26 2.09970 -0.00031 0.00000 -0.00199 -0.00199 2.09771 A27 2.09050 -0.00017 0.00000 -0.00084 -0.00085 2.08965 A28 2.09813 -0.00003 0.00000 -0.00060 -0.00060 2.09754 A29 2.09455 0.00020 0.00000 0.00144 0.00144 2.09599 A30 2.09537 0.00023 0.00000 0.00092 0.00092 2.09628 A31 2.09548 -0.00016 0.00000 -0.00010 -0.00010 2.09538 A32 2.09231 -0.00007 0.00000 -0.00080 -0.00080 2.09151 A33 2.10301 0.00020 0.00000 0.00061 0.00061 2.10362 A34 2.08649 -0.00019 0.00000 -0.00022 -0.00023 2.08626 A35 2.09368 -0.00002 0.00000 -0.00038 -0.00039 2.09330 D1 2.11524 -0.00008 0.00000 -0.05991 -0.05996 2.05528 D2 -1.12106 -0.00003 0.00000 -0.01211 -0.01206 -1.13312 D3 -1.98951 -0.00005 0.00000 -0.05819 -0.05824 -2.04775 D4 1.05738 -0.00000 0.00000 -0.01039 -0.01034 1.04704 D5 0.01361 -0.00015 0.00000 -0.05926 -0.05932 -0.04571 D6 3.06050 -0.00010 0.00000 -0.01147 -0.01142 3.04908 D7 1.90195 0.00015 0.00000 0.03258 0.03258 1.93453 D8 -1.23018 0.00018 0.00000 0.03178 0.03178 -1.19840 D9 -0.27019 0.00008 0.00000 0.03041 0.03041 -0.23978 D10 2.88086 0.00011 0.00000 0.02961 0.02961 2.91047 D11 -2.33891 -0.00017 0.00000 0.02680 0.02679 -2.31211 D12 0.81215 -0.00014 0.00000 0.02600 0.02599 0.83814 D13 3.08610 -0.00005 0.00000 0.02106 0.02095 3.10704 D14 -0.07097 -0.00009 0.00000 0.03344 0.03299 -0.03798 D15 0.02645 -0.00021 0.00000 -0.02103 -0.02087 0.00559 D16 -3.13061 -0.00025 0.00000 -0.00865 -0.00882 -3.13943 D17 -3.11043 0.00026 0.00000 -0.01008 -0.01063 -3.12106 D18 -0.02509 0.00012 0.00000 0.01697 0.01716 -0.00793 D19 -0.01851 0.00008 0.00000 0.01577 0.01557 -0.00294 D20 -3.10238 -0.00017 0.00000 -0.03439 -0.03441 -3.13679 D21 -3.09999 0.00005 0.00000 -0.03068 -0.03085 -3.13084 D22 0.09932 -0.00020 0.00000 -0.08084 -0.08083 0.01849 D23 0.01201 -0.00010 0.00000 -0.01166 -0.01155 0.00046 D24 3.13237 -0.00014 0.00000 0.00687 0.00685 3.13921 D25 0.01579 -0.00011 0.00000 -0.00921 -0.00934 0.00645 D26 -3.13538 0.00005 0.00000 0.00004 0.00004 -3.13535 D27 0.00849 0.00007 0.00000 0.00077 0.00077 0.00926 D28 -0.00313 0.00002 0.00000 0.00085 0.00085 -0.00228 D29 3.14074 0.00005 0.00000 0.00158 0.00158 -3.14086 D30 3.13725 -0.00016 0.00000 -0.00466 -0.00466 3.13259 D31 -0.00647 -0.00004 0.00000 0.00064 0.00064 -0.00582 D32 0.00499 -0.00014 0.00000 -0.00545 -0.00545 -0.00047 D33 -3.13873 -0.00002 0.00000 -0.00015 -0.00015 -3.13888 D34 -0.00348 0.00017 0.00000 0.00708 0.00709 0.00360 D35 -3.13811 -0.00002 0.00000 -0.00087 -0.00088 -3.13899 D36 3.13583 0.00015 0.00000 0.00635 0.00635 -3.14101 D37 0.00120 -0.00004 0.00000 -0.00161 -0.00161 -0.00041 D38 0.00826 -0.00026 0.00000 -0.01041 -0.01041 -0.00215 D39 -3.13223 -0.00020 0.00000 -0.00899 -0.00899 -3.14122 D40 -3.14034 -0.00006 0.00000 -0.00239 -0.00239 3.14045 D41 0.00235 -0.00001 0.00000 -0.00097 -0.00098 0.00137 D42 -0.00642 0.00014 0.00000 0.00583 0.00583 -0.00058 D43 -3.14000 0.00006 0.00000 0.00170 0.00171 -3.13830 D44 3.13408 0.00009 0.00000 0.00442 0.00442 3.13849 D45 0.00049 0.00000 0.00000 0.00029 0.00029 0.00078 D46 -0.00023 0.00005 0.00000 0.00213 0.00213 0.00190 D47 -3.13969 -0.00006 0.00000 -0.00319 -0.00319 3.14030 D48 3.13337 0.00014 0.00000 0.00625 0.00625 3.13962 D49 -0.00609 0.00002 0.00000 0.00093 0.00093 -0.00516 Item Value Threshold Converged? Maximum Force 0.014093 0.000450 NO RMS Force 0.002013 0.000300 NO Maximum Displacement 0.150611 0.001800 NO RMS Displacement 0.039142 0.001200 NO Predicted change in Energy=-1.669489D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006433 0.651605 -0.045263 2 7 0 0.125588 0.279980 1.373866 3 6 0 1.276653 -1.019313 2.764209 4 6 0 0.788443 -0.707674 3.852278 5 7 0 -0.698321 0.782895 3.430522 6 7 0 -0.571107 0.829273 2.261842 7 1 0 0.632958 -0.707321 4.910048 8 1 0 1.846244 -1.456306 1.973488 9 6 0 -1.359639 0.317772 -0.643417 10 6 0 -2.248914 1.337985 -0.998451 11 6 0 -3.499938 1.033475 -1.543112 12 6 0 -3.873874 -0.297632 -1.733395 13 6 0 -2.991230 -1.323483 -1.379450 14 6 0 -1.742527 -1.016714 -0.839321 15 1 0 -1.058963 -1.816497 -0.564001 16 1 0 -3.275684 -2.361709 -1.528156 17 1 0 -4.845531 -0.536883 -2.156867 18 1 0 -4.179313 1.836340 -1.816411 19 1 0 -1.961397 2.376477 -0.851211 20 1 0 0.223822 1.715146 -0.178272 21 1 0 0.783884 0.082585 -0.543703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.472910 0.000000 3 C 3.511611 2.223997 0.000000 4 C 4.203605 2.749066 1.232624 0.000000 5 N 3.546411 2.271912 2.755439 2.147124 0.000000 6 N 2.381839 1.255232 2.661552 2.596165 1.176498 7 H 5.177896 3.706315 2.261925 1.069136 2.486371 8 H 3.457030 2.516921 1.068006 2.282377 3.689414 9 C 1.516707 2.505346 4.511069 5.086951 4.153392 10 C 2.531482 3.519307 5.669575 6.077815 4.725280 11 C 3.820203 4.713911 6.751501 7.108590 5.713920 12 C 4.325267 5.097490 6.875841 7.287323 6.157736 13 C 3.819691 4.457174 5.956279 6.483528 5.729755 14 C 2.535318 3.173243 4.701158 5.339703 4.749792 15 H 2.732844 3.090907 4.143378 4.913849 4.779447 16 H 4.686900 5.193160 6.399234 6.942768 6.412474 17 H 5.411861 6.151859 7.869616 8.238972 7.082378 18 H 4.685455 5.579632 7.674920 7.955164 6.384149 19 H 2.728850 3.701591 5.923480 6.260705 4.740054 20 H 1.096279 2.116243 4.152579 4.736474 3.839640 21 H 1.093997 2.037006 3.521262 4.466451 4.299051 6 7 8 9 10 6 N 0.000000 7 H 3.289968 0.000000 8 H 3.339252 3.264418 0.000000 9 C 3.053514 5.988508 4.502580 0.000000 10 C 3.701802 6.884680 5.780208 1.399176 0.000000 11 C 4.805978 7.858401 6.866378 2.429519 1.398014 12 C 5.304725 8.038328 6.913990 2.808585 2.419893 13 C 4.873435 7.285065 5.887359 2.428487 2.789195 14 C 3.794352 6.228475 4.580875 1.402082 2.413784 15 H 3.901730 5.835930 3.874121 2.156807 3.399336 16 H 5.644572 7.711352 6.270200 3.410807 3.875897 17 H 6.297783 8.943387 7.917388 3.895177 3.405801 18 H 5.537642 8.652942 7.842971 3.410649 2.154961 19 H 3.744042 7.030832 6.096498 2.154892 1.087571 20 H 2.714929 5.650375 4.161782 2.162491 2.632369 21 H 3.203846 5.512725 3.135769 2.158691 3.313712 11 12 13 14 15 11 C 0.000000 12 C 1.395666 0.000000 13 C 2.416779 1.398824 0.000000 14 C 2.790535 2.420554 1.394670 0.000000 15 H 3.878062 3.405607 2.154455 1.087527 0.000000 16 H 3.402615 2.158788 1.086711 2.152690 2.478044 17 H 2.157160 1.086594 2.159062 3.405113 4.302643 18 H 1.086662 2.157319 3.403962 3.877183 4.964709 19 H 2.156267 3.403921 3.876764 3.400263 4.298594 20 H 4.024159 4.822945 4.583957 3.430244 3.777146 21 H 4.500460 4.822307 4.114242 2.771029 2.646320 16 17 18 19 20 16 H 0.000000 17 H 2.487908 0.000000 18 H 4.303865 2.488362 0.000000 19 H 4.963468 4.302398 2.478408 0.000000 20 H 5.539809 5.889382 4.699552 2.380208 0.000000 21 H 4.839816 5.888663 5.415604 3.590693 1.764218 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.273781 0.278984 -1.405430 2 7 0 1.478006 0.132745 -0.570014 3 6 0 3.326737 -1.079073 -0.325360 4 6 0 3.862145 -0.519192 0.633407 5 7 0 2.554627 1.091864 1.185709 6 7 0 1.718913 0.922982 0.375024 7 1 0 4.591947 -0.318883 1.388601 8 1 0 3.078760 -1.724138 -1.139630 9 6 0 -1.025020 0.063281 -0.652444 10 6 0 -1.891869 1.135107 -0.412749 11 6 0 -3.086233 0.941085 0.287461 12 6 0 -3.421629 -0.329209 0.758359 13 6 0 -2.559566 -1.405683 0.524358 14 6 0 -1.370269 -1.209856 -0.177303 15 1 0 -0.701514 -2.048506 -0.356608 16 1 0 -2.816904 -2.397637 0.885945 17 1 0 -4.349527 -0.482647 1.302555 18 1 0 -3.750904 1.782425 0.464077 19 1 0 -1.633778 2.126604 -0.777625 20 1 0 0.276314 1.257097 -1.900522 21 1 0 0.396307 -0.480120 -2.183618 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2130063 0.4801185 0.4587334 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 608.7042169532 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999700 -0.024425 -0.000787 -0.001586 Ang= -2.81 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9904467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1804. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1815 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-13 for 1425 1397. Error on total polarization charges = 0.00829 SCF Done: E(RB3LYP) = -512.451175248 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000105340 -0.000246399 -0.000047007 2 7 -0.000357188 0.000165232 0.001172205 3 6 0.000374594 -0.000276361 -0.001408373 4 6 -0.000547651 0.000506867 0.001027394 5 7 0.000216833 -0.000061113 -0.001008773 6 7 0.000256345 -0.000213635 0.000387346 7 1 -0.000020427 -0.000055952 -0.000021133 8 1 -0.000014949 0.000080102 -0.000005136 9 6 0.000074305 0.000081038 -0.000195652 10 6 -0.000144380 0.000020782 -0.000103321 11 6 0.000063240 0.000111816 0.000169566 12 6 0.000091112 -0.000129142 -0.000057151 13 6 -0.000108132 0.000033719 0.000056495 14 6 0.000015056 -0.000006570 0.000136481 15 1 -0.000006290 -0.000000629 -0.000076028 16 1 0.000035486 -0.000010213 -0.000009252 17 1 0.000000160 0.000021269 0.000011002 18 1 -0.000002701 -0.000013864 -0.000027654 19 1 0.000023812 0.000001163 -0.000022880 20 1 -0.000081799 -0.000033348 0.000029021 21 1 0.000027231 0.000025239 -0.000007150 ------------------------------------------------------------------- Cartesian Forces: Max 0.001408373 RMS 0.000332539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001069842 RMS 0.000176957 Search for a saddle point. Step number 37 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 27 28 29 30 32 33 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04591 -0.00026 0.00069 0.00343 0.00878 Eigenvalues --- 0.01431 0.01596 0.01777 0.02050 0.02118 Eigenvalues --- 0.02122 0.02133 0.02135 0.02139 0.02144 Eigenvalues --- 0.02211 0.02614 0.04985 0.05452 0.06548 Eigenvalues --- 0.07298 0.10357 0.13498 0.14449 0.15977 Eigenvalues --- 0.15998 0.15999 0.16001 0.16022 0.22001 Eigenvalues --- 0.22002 0.22340 0.22524 0.23649 0.23808 Eigenvalues --- 0.25053 0.26250 0.31364 0.34192 0.34207 Eigenvalues --- 0.35115 0.35136 0.35205 0.35205 0.35217 Eigenvalues --- 0.36090 0.36459 0.36475 0.41813 0.41881 Eigenvalues --- 0.45474 0.45831 0.45975 0.46352 0.66897 Eigenvalues --- 0.75492 0.87434 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 R7 1 0.66123 0.62950 0.22714 0.13858 -0.10231 A16 A11 A9 A15 A14 1 -0.10142 -0.10054 -0.09029 -0.08774 0.08488 RFO step: Lambda0=3.711975516D-06 Lambda=-2.68895778D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08620478 RMS(Int)= 0.02226285 Iteration 2 RMS(Cart)= 0.04265387 RMS(Int)= 0.00258734 Iteration 3 RMS(Cart)= 0.00157374 RMS(Int)= 0.00247154 Iteration 4 RMS(Cart)= 0.00000121 RMS(Int)= 0.00247154 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00247154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78340 0.00009 0.00000 -0.00129 -0.00129 2.78210 R2 2.86616 -0.00002 0.00000 0.00023 0.00023 2.86639 R3 2.07167 -0.00005 0.00000 -0.00062 -0.00062 2.07105 R4 2.06735 0.00001 0.00000 0.00101 0.00101 2.06837 R5 4.20275 -0.00048 0.00000 -0.02124 -0.01869 4.18405 R6 2.37205 -0.00066 0.00000 -0.00568 -0.00403 2.36802 R7 2.32932 0.00107 0.00000 0.00154 0.00071 2.33003 R8 2.01824 -0.00003 0.00000 -0.00007 -0.00007 2.01817 R9 4.05748 -0.00010 0.00000 0.03821 0.03531 4.09278 R10 2.02038 -0.00002 0.00000 -0.00010 -0.00010 2.02027 R11 2.22326 -0.00091 0.00000 -0.00806 -0.00841 2.21485 R12 2.64406 0.00007 0.00000 0.00185 0.00185 2.64591 R13 2.64955 -0.00001 0.00000 -0.00136 -0.00136 2.64819 R14 2.64186 -0.00011 0.00000 -0.00166 -0.00167 2.64020 R15 2.05521 0.00000 0.00000 0.00001 0.00001 2.05522 R16 2.63743 0.00008 0.00000 0.00116 0.00116 2.63858 R17 2.05349 -0.00000 0.00000 0.00002 0.00002 2.05352 R18 2.64339 -0.00007 0.00000 -0.00116 -0.00116 2.64223 R19 2.05337 -0.00001 0.00000 -0.00018 -0.00018 2.05319 R20 2.63554 -0.00002 0.00000 0.00019 0.00019 2.63573 R21 2.05359 0.00000 0.00000 -0.00000 -0.00000 2.05358 R22 2.05513 -0.00002 0.00000 -0.00048 -0.00048 2.05465 A1 1.98713 0.00005 0.00000 0.01032 0.01030 1.99744 A2 1.92074 -0.00002 0.00000 -0.00519 -0.00517 1.91557 A3 1.81625 -0.00001 0.00000 0.00352 0.00347 1.81972 A4 1.93165 -0.00006 0.00000 -0.00546 -0.00545 1.92621 A5 1.92876 0.00002 0.00000 0.00106 0.00100 1.92977 A6 1.87296 0.00002 0.00000 -0.00452 -0.00452 1.86844 A7 2.49165 -0.00040 0.00000 -0.00390 -0.01981 2.47184 A8 2.11932 0.00006 0.00000 0.00320 -0.01358 2.10574 A9 1.67164 0.00034 0.00000 0.01007 0.00367 1.67531 A10 1.77128 -0.00034 0.00000 0.00527 0.00797 1.77925 A11 1.62304 0.00011 0.00000 -0.00465 -0.00672 1.61633 A12 2.88884 0.00023 0.00000 -0.00025 -0.00232 2.88651 A13 1.85082 -0.00023 0.00000 -0.00927 -0.01064 1.84019 A14 2.76801 0.00009 0.00000 0.00176 0.00211 2.77012 A15 1.66434 0.00014 0.00000 0.00768 0.00804 1.67238 A16 1.71895 0.00015 0.00000 -0.00858 -0.01007 1.70889 A17 2.41206 0.00009 0.00000 0.00291 0.00783 2.41989 A18 2.10208 0.00007 0.00000 -0.00091 -0.00091 2.10117 A19 2.10394 -0.00009 0.00000 0.00066 0.00066 2.10460 A20 2.07714 0.00002 0.00000 0.00020 0.00020 2.07734 A21 2.10457 -0.00002 0.00000 -0.00012 -0.00012 2.10445 A22 2.08733 0.00000 0.00000 -0.00011 -0.00011 2.08722 A23 2.09128 0.00002 0.00000 0.00023 0.00023 2.09151 A24 2.09510 -0.00001 0.00000 -0.00041 -0.00041 2.09469 A25 2.09038 0.00002 0.00000 0.00063 0.00063 2.09100 A26 2.09771 -0.00002 0.00000 -0.00022 -0.00022 2.09748 A27 2.08965 0.00003 0.00000 0.00045 0.00045 2.09010 A28 2.09754 -0.00004 0.00000 -0.00057 -0.00057 2.09697 A29 2.09599 0.00000 0.00000 0.00012 0.00012 2.09611 A30 2.09628 -0.00002 0.00000 0.00000 0.00000 2.09629 A31 2.09538 0.00004 0.00000 0.00125 0.00125 2.09663 A32 2.09151 -0.00002 0.00000 -0.00127 -0.00127 2.09024 A33 2.10362 -0.00000 0.00000 -0.00012 -0.00012 2.10350 A34 2.08626 0.00003 0.00000 0.00162 0.00162 2.08788 A35 2.09330 -0.00003 0.00000 -0.00149 -0.00149 2.09180 D1 2.05528 0.00002 0.00000 -0.29637 -0.29536 1.75992 D2 -1.13312 0.00002 0.00000 0.08958 0.08861 -1.04451 D3 -2.04775 -0.00003 0.00000 -0.29996 -0.29897 -2.34672 D4 1.04704 -0.00004 0.00000 0.08598 0.08499 1.13203 D5 -0.04571 -0.00002 0.00000 -0.30565 -0.30468 -0.35039 D6 3.04908 -0.00003 0.00000 0.08029 0.07928 3.12836 D7 1.93453 -0.00004 0.00000 0.03191 0.03189 1.96643 D8 -1.19840 0.00001 0.00000 0.03766 0.03765 -1.16075 D9 -0.23978 -0.00000 0.00000 0.03530 0.03531 -0.20447 D10 2.91047 0.00004 0.00000 0.04106 0.04107 2.95154 D11 -2.31211 0.00000 0.00000 0.04370 0.04371 -2.26841 D12 0.83814 0.00005 0.00000 0.04946 0.04946 0.88760 D13 3.10704 0.00002 0.00000 0.29198 0.29141 -2.88473 D14 -0.03798 0.00002 0.00000 0.31902 0.31860 0.28062 D15 0.00559 0.00002 0.00000 -0.03897 -0.03894 -0.03335 D16 -3.13943 0.00002 0.00000 -0.01193 -0.01175 3.13200 D17 -3.12106 -0.00000 0.00000 -0.16780 -0.16912 2.99300 D18 -0.00793 -0.00002 0.00000 0.06661 0.06733 0.05939 D19 -0.00294 -0.00002 0.00000 0.01625 0.01611 0.01317 D20 -3.13679 -0.00003 0.00000 -0.04504 -0.04508 3.10131 D21 -3.13084 -0.00000 0.00000 -0.09173 -0.09179 3.06055 D22 0.01849 -0.00001 0.00000 -0.15303 -0.15298 -0.13449 D23 0.00046 0.00001 0.00000 0.00621 0.00639 0.00685 D24 3.13921 0.00002 0.00000 0.02869 0.02872 -3.11525 D25 0.00645 0.00001 0.00000 -0.05876 -0.05919 -0.05274 D26 -3.13535 0.00006 0.00000 0.00822 0.00822 -3.12713 D27 0.00926 0.00005 0.00000 0.00523 0.00523 0.01448 D28 -0.00228 0.00001 0.00000 0.00255 0.00255 0.00027 D29 -3.14086 0.00000 0.00000 -0.00044 -0.00044 -3.14130 D30 3.13259 -0.00005 0.00000 -0.00597 -0.00597 3.12661 D31 -0.00582 -0.00007 0.00000 -0.01083 -0.01084 -0.01666 D32 -0.00047 -0.00000 0.00000 -0.00029 -0.00029 -0.00076 D33 -3.13888 -0.00003 0.00000 -0.00515 -0.00515 3.13916 D34 0.00360 -0.00003 0.00000 -0.00482 -0.00482 -0.00122 D35 -3.13899 0.00000 0.00000 -0.00006 -0.00005 -3.13904 D36 -3.14101 -0.00001 0.00000 -0.00182 -0.00182 3.14036 D37 -0.00041 0.00002 0.00000 0.00295 0.00295 0.00253 D38 -0.00215 0.00003 0.00000 0.00477 0.00477 0.00263 D39 -3.14122 0.00002 0.00000 0.00301 0.00301 -3.13821 D40 3.14045 -0.00000 0.00000 -0.00001 -0.00001 3.14044 D41 0.00137 -0.00001 0.00000 -0.00178 -0.00178 -0.00040 D42 -0.00058 -0.00001 0.00000 -0.00253 -0.00253 -0.00311 D43 -3.13830 0.00001 0.00000 0.00163 0.00163 -3.13667 D44 3.13849 -0.00000 0.00000 -0.00077 -0.00076 3.13773 D45 0.00078 0.00002 0.00000 0.00339 0.00340 0.00418 D46 0.00190 0.00000 0.00000 0.00029 0.00029 0.00218 D47 3.14030 0.00003 0.00000 0.00517 0.00516 -3.13772 D48 3.13962 -0.00002 0.00000 -0.00386 -0.00385 3.13577 D49 -0.00516 0.00000 0.00000 0.00103 0.00103 -0.00414 Item Value Threshold Converged? Maximum Force 0.001070 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.456922 0.001800 NO RMS Displacement 0.123184 0.001200 NO Predicted change in Energy=-1.059896D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040425 0.739568 -0.077925 2 7 0 0.227965 0.414870 1.345749 3 6 0 1.167707 -1.086222 2.674609 4 6 0 0.631741 -0.839650 3.757305 5 7 0 -0.736474 0.792698 3.364687 6 7 0 -0.523143 0.909805 2.218180 7 1 0 0.391165 -0.935659 4.794535 8 1 0 1.776504 -1.473721 1.887352 9 6 0 -1.318387 0.359556 -0.634690 10 6 0 -2.224168 1.351189 -1.030500 11 6 0 -3.483367 1.006013 -1.527745 12 6 0 -3.847721 -0.337617 -1.634967 13 6 0 -2.949492 -1.333778 -1.240209 14 6 0 -1.692850 -0.986362 -0.744691 15 1 0 -0.996273 -1.764507 -0.442310 16 1 0 -3.224997 -2.381533 -1.325322 17 1 0 -4.825218 -0.608532 -2.024307 18 1 0 -4.175677 1.785795 -1.833539 19 1 0 -1.943014 2.398653 -0.949333 20 1 0 0.236083 1.805093 -0.243726 21 1 0 0.833911 0.184341 -0.587930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.472225 0.000000 3 C 3.490089 2.214106 0.000000 4 C 4.189580 2.748174 1.233000 0.000000 5 N 3.529585 2.269142 2.762690 2.165807 0.000000 6 N 2.370377 1.253100 2.655452 2.600626 1.172050 7 H 5.164326 3.707383 2.262691 1.069083 2.510628 8 H 3.431462 2.501616 1.067971 2.282379 3.692456 9 C 1.516828 2.513245 4.384336 4.952849 4.064634 10 C 2.531770 3.540651 5.583335 5.989914 4.673630 11 C 3.819696 4.730792 6.608307 6.947830 5.614874 12 C 4.324626 5.105107 6.654876 7.028102 5.996166 13 C 3.819590 4.454344 5.686687 6.168025 5.533932 14 C 2.535282 3.165899 4.459189 5.068848 4.578940 15 H 2.734577 3.073369 3.854616 4.598103 4.593475 16 H 4.686177 5.184345 6.080553 6.563911 6.185844 17 H 5.411124 6.159487 7.630410 7.953543 6.908149 18 H 4.685327 5.601729 7.558018 7.826990 6.311570 19 H 2.728726 3.730408 5.912182 6.266452 4.758739 20 H 1.095954 2.111685 4.212399 4.812428 3.871880 21 H 1.094533 2.039468 3.517089 4.468837 4.296439 6 7 8 9 10 6 N 0.000000 7 H 3.298378 0.000000 8 H 3.328516 3.265024 0.000000 9 C 3.012317 5.837519 4.393171 0.000000 10 C 3.693539 6.782379 5.700821 1.400157 0.000000 11 C 4.775368 7.665070 6.743753 2.429525 1.397133 12 C 5.239811 7.724267 6.732709 2.807870 2.419374 13 C 4.783439 6.909169 5.668885 2.427866 2.789107 14 C 3.707057 5.918506 4.381961 1.401363 2.414152 15 H 3.801842 5.480557 3.633204 2.156945 3.400184 16 H 5.539795 7.253952 6.013353 3.409649 3.875795 17 H 6.229919 8.591523 7.722199 3.894367 3.404940 18 H 5.524925 8.496689 7.739376 3.411085 2.154563 19 H 3.777016 7.039748 6.072634 2.155708 1.087574 20 H 2.727444 5.737582 4.202976 2.158427 2.622571 21 H 3.200336 5.515555 3.124848 2.159924 3.302915 11 12 13 14 15 11 C 0.000000 12 C 1.396278 0.000000 13 C 2.417089 1.398208 0.000000 14 C 2.790821 2.420110 1.394771 0.000000 15 H 3.878091 3.404292 2.153424 1.087274 0.000000 16 H 3.403409 2.158994 1.086710 2.152002 2.475408 17 H 2.157288 1.086499 2.158504 3.404688 4.301141 18 H 1.086676 2.157745 3.404013 3.877483 4.964753 19 H 2.155619 3.403700 3.876679 3.400410 4.299453 20 H 4.015164 4.817075 4.581853 3.429864 3.781558 21 H 4.494139 4.825599 4.128473 2.789201 2.677459 16 17 18 19 20 16 H 0.000000 17 H 2.488537 0.000000 18 H 4.304497 2.488192 0.000000 19 H 4.963368 4.301840 2.478346 0.000000 20 H 5.538660 5.883266 4.689510 2.366149 0.000000 21 H 4.858209 5.892162 5.404828 3.570028 1.761451 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.272891 0.636746 -1.370116 2 7 0 1.512978 0.382794 -0.618358 3 6 0 3.201149 -1.043644 -0.485632 4 6 0 3.698056 -0.750233 0.603994 5 7 0 2.465039 0.848389 1.388083 6 7 0 1.700706 0.912117 0.501836 7 1 0 4.359327 -0.798410 1.442647 8 1 0 2.986006 -1.462893 -1.444018 9 6 0 -0.994633 0.217614 -0.650063 10 6 0 -1.912860 1.180480 -0.213956 11 6 0 -3.073201 0.799945 0.464852 12 6 0 -3.326371 -0.550650 0.712618 13 6 0 -2.413494 -1.518160 0.281846 14 6 0 -1.256195 -1.135495 -0.396100 15 1 0 -0.550937 -1.891596 -0.732384 16 1 0 -2.606692 -2.571339 0.467393 17 1 0 -4.229597 -0.849171 1.237547 18 1 0 -3.778517 1.557557 0.795636 19 1 0 -1.719187 2.233231 -0.406371 20 1 0 0.219956 1.694834 -1.650764 21 1 0 0.396525 0.065063 -2.295263 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0857821 0.5028314 0.4805657 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 611.7489105580 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.995066 -0.099106 0.001165 -0.004411 Ang= -11.39 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10002828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1821 142. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1425 228. Error on total polarization charges = 0.00826 SCF Done: E(RB3LYP) = -512.451166126 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000922006 -0.000303973 -0.002057472 2 7 0.000261237 0.000597385 -0.002656261 3 6 0.000567218 -0.000045422 0.000224672 4 6 -0.000320791 -0.000854797 -0.000423967 5 7 -0.001324511 -0.000184690 0.004886173 6 7 -0.000174767 0.000583104 -0.001257524 7 1 0.000140336 0.000618041 0.000078649 8 1 -0.000123576 -0.000337275 0.000038064 9 6 -0.000165834 0.000536515 0.000702659 10 6 0.000489843 -0.000273517 0.000580267 11 6 -0.000191112 -0.000438115 -0.000602676 12 6 -0.000305644 0.000385441 0.000163620 13 6 0.000279336 -0.000200525 -0.000256769 14 6 -0.000118010 -0.000315542 -0.000323219 15 1 0.000094978 -0.000007630 0.000287468 16 1 -0.000136677 0.000029856 0.000034959 17 1 -0.000082189 -0.000007274 0.000023508 18 1 -0.000010548 -0.000023176 0.000037923 19 1 0.000015458 -0.000028613 0.000048828 20 1 0.000248708 0.000269695 0.000102959 21 1 -0.000065463 0.000000511 0.000368138 ------------------------------------------------------------------- Cartesian Forces: Max 0.004886173 RMS 0.000848257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004396859 RMS 0.000635024 Search for a saddle point. Step number 38 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04586 -0.00008 0.00071 0.00342 0.00882 Eigenvalues --- 0.01427 0.01596 0.01778 0.02052 0.02118 Eigenvalues --- 0.02122 0.02133 0.02135 0.02139 0.02144 Eigenvalues --- 0.02211 0.02619 0.04985 0.05429 0.06548 Eigenvalues --- 0.07259 0.10358 0.13498 0.14403 0.15975 Eigenvalues --- 0.15998 0.15999 0.16001 0.16022 0.22001 Eigenvalues --- 0.22002 0.22233 0.22512 0.22726 0.23651 Eigenvalues --- 0.25043 0.26110 0.31365 0.34192 0.34207 Eigenvalues --- 0.35115 0.35136 0.35205 0.35205 0.35217 Eigenvalues --- 0.36085 0.36459 0.36475 0.41813 0.41881 Eigenvalues --- 0.45475 0.45831 0.45975 0.46353 0.66872 Eigenvalues --- 0.75493 0.87443 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 R7 1 0.66097 0.62972 0.22754 0.13949 -0.10256 A16 A11 A9 A15 A14 1 -0.10153 -0.09964 -0.09011 -0.08715 0.08511 RFO step: Lambda0=8.783566620D-07 Lambda=-1.83579293D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08772862 RMS(Int)= 0.02944912 Iteration 2 RMS(Cart)= 0.06309942 RMS(Int)= 0.00350929 Iteration 3 RMS(Cart)= 0.00272369 RMS(Int)= 0.00318582 Iteration 4 RMS(Cart)= 0.00000712 RMS(Int)= 0.00318582 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00318582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78210 0.00065 0.00000 0.00366 0.00366 2.78576 R2 2.86639 -0.00005 0.00000 -0.00088 -0.00088 2.86551 R3 2.07105 0.00029 0.00000 0.00113 0.00113 2.07218 R4 2.06837 -0.00022 0.00000 -0.00089 -0.00089 2.06748 R5 4.18405 0.00080 0.00000 -0.00940 -0.00588 4.17818 R6 2.36802 0.00306 0.00000 0.01152 0.01379 2.38181 R7 2.33003 0.00034 0.00000 -0.00285 -0.00401 2.32603 R8 2.01817 0.00002 0.00000 0.00067 0.00067 2.01884 R9 4.09278 -0.00003 0.00000 -0.02661 -0.03066 4.06212 R10 2.02027 -0.00001 0.00000 -0.00038 -0.00038 2.01990 R11 2.21485 0.00440 0.00000 0.00690 0.00645 2.22131 R12 2.64591 -0.00051 0.00000 -0.00111 -0.00111 2.64480 R13 2.64819 0.00044 0.00000 0.00129 0.00129 2.64949 R14 2.64020 0.00049 0.00000 0.00139 0.00139 2.64158 R15 2.05522 -0.00002 0.00000 -0.00010 -0.00010 2.05512 R16 2.63858 -0.00026 0.00000 -0.00074 -0.00074 2.63784 R17 2.05352 -0.00002 0.00000 -0.00006 -0.00006 2.05346 R18 2.64223 0.00022 0.00000 0.00060 0.00060 2.64283 R19 2.05319 0.00007 0.00000 0.00025 0.00025 2.05343 R20 2.63573 0.00019 0.00000 0.00066 0.00066 2.63640 R21 2.05358 0.00000 0.00000 -0.00000 -0.00000 2.05358 R22 2.05465 0.00015 0.00000 0.00061 0.00061 2.05526 A1 1.99744 -0.00094 0.00000 -0.00213 -0.00213 1.99530 A2 1.91557 0.00018 0.00000 -0.00336 -0.00336 1.91221 A3 1.81972 0.00001 0.00000 -0.00382 -0.00382 1.81590 A4 1.92621 0.00056 0.00000 0.00764 0.00763 1.93384 A5 1.92977 0.00029 0.00000 0.00144 0.00143 1.93119 A6 1.86844 -0.00008 0.00000 -0.00035 -0.00037 1.86807 A7 2.47184 -0.00120 0.00000 -0.03835 -0.05651 2.41533 A8 2.10574 0.00203 0.00000 -0.01855 -0.04061 2.06513 A9 1.67531 -0.00086 0.00000 -0.01660 -0.02518 1.65013 A10 1.77925 0.00072 0.00000 0.01177 0.01522 1.79446 A11 1.61633 -0.00018 0.00000 0.01170 0.00860 1.62493 A12 2.88651 -0.00054 0.00000 -0.02622 -0.02858 2.85793 A13 1.84019 0.00091 0.00000 -0.00413 -0.00589 1.83430 A14 2.77012 -0.00006 0.00000 0.01624 0.01694 2.78706 A15 1.67238 -0.00085 0.00000 -0.01289 -0.01213 1.66025 A16 1.70889 -0.00088 0.00000 0.00061 -0.00149 1.70740 A17 2.41989 0.00012 0.00000 0.00513 0.01190 2.43179 A18 2.10117 0.00017 0.00000 0.00192 0.00192 2.10309 A19 2.10460 -0.00006 0.00000 -0.00093 -0.00093 2.10366 A20 2.07734 -0.00011 0.00000 -0.00100 -0.00100 2.07634 A21 2.10445 0.00008 0.00000 0.00039 0.00039 2.10484 A22 2.08722 -0.00008 0.00000 -0.00015 -0.00015 2.08707 A23 2.09151 0.00000 0.00000 -0.00025 -0.00025 2.09126 A24 2.09469 0.00013 0.00000 0.00067 0.00067 2.09536 A25 2.09100 -0.00005 0.00000 -0.00032 -0.00032 2.09068 A26 2.09748 -0.00008 0.00000 -0.00034 -0.00034 2.09714 A27 2.09010 -0.00011 0.00000 -0.00060 -0.00061 2.08949 A28 2.09697 0.00005 0.00000 0.00053 0.00053 2.09751 A29 2.09611 0.00007 0.00000 0.00007 0.00007 2.09618 A30 2.09629 -0.00002 0.00000 -0.00016 -0.00016 2.09612 A31 2.09663 -0.00011 0.00000 -0.00122 -0.00122 2.09542 A32 2.09024 0.00013 0.00000 0.00140 0.00140 2.09163 A33 2.10350 0.00004 0.00000 0.00071 0.00070 2.10421 A34 2.08788 -0.00015 0.00000 -0.00185 -0.00185 2.08603 A35 2.09180 0.00011 0.00000 0.00114 0.00114 2.09295 D1 1.75992 -0.00027 0.00000 -0.33703 -0.33430 1.42562 D2 -1.04451 -0.00008 0.00000 0.06546 0.06274 -0.98177 D3 -2.34672 -0.00009 0.00000 -0.33116 -0.32844 -2.67516 D4 1.13203 0.00010 0.00000 0.07133 0.06860 1.20063 D5 -0.35039 -0.00010 0.00000 -0.33499 -0.33227 -0.68266 D6 3.12836 0.00009 0.00000 0.06750 0.06478 -3.09005 D7 1.96643 0.00015 0.00000 -0.04579 -0.04579 1.92063 D8 -1.16075 0.00008 0.00000 -0.04474 -0.04474 -1.20549 D9 -0.20447 0.00018 0.00000 -0.04583 -0.04582 -0.25029 D10 2.95154 0.00011 0.00000 -0.04478 -0.04477 2.90677 D11 -2.26841 -0.00025 0.00000 -0.05107 -0.05108 -2.31948 D12 0.88760 -0.00032 0.00000 -0.05002 -0.05003 0.83758 D13 -2.88473 -0.00031 0.00000 0.29387 0.29118 -2.59355 D14 0.28062 -0.00024 0.00000 0.32491 0.32520 0.60582 D15 -0.03335 -0.00009 0.00000 -0.05179 -0.05171 -0.08506 D16 3.13200 -0.00001 0.00000 -0.02075 -0.01769 3.11431 D17 2.99300 -0.00030 0.00000 -0.17825 -0.17978 2.81322 D18 0.05939 0.00012 0.00000 0.07391 0.07490 0.13429 D19 0.01317 0.00006 0.00000 0.02746 0.02788 0.04105 D20 3.10131 0.00023 0.00000 -0.01519 -0.01555 3.08577 D21 3.06055 -0.00003 0.00000 -0.08637 -0.08543 2.97512 D22 -0.13449 0.00014 0.00000 -0.12902 -0.12886 -0.26335 D23 0.00685 -0.00001 0.00000 -0.00443 -0.00446 0.00239 D24 -3.11525 -0.00007 0.00000 0.01027 0.00977 -3.10548 D25 -0.05274 -0.00010 0.00000 -0.06011 -0.06170 -0.11443 D26 -3.12713 -0.00015 0.00000 -0.00475 -0.00475 -3.13188 D27 0.01448 -0.00007 0.00000 0.00122 0.00122 0.01571 D28 0.00027 -0.00008 0.00000 -0.00579 -0.00579 -0.00551 D29 -3.14130 -0.00000 0.00000 0.00019 0.00019 -3.14111 D30 3.12661 0.00009 0.00000 0.00264 0.00264 3.12925 D31 -0.01666 0.00019 0.00000 0.00472 0.00472 -0.01194 D32 -0.00076 0.00002 0.00000 0.00365 0.00365 0.00289 D33 3.13916 0.00011 0.00000 0.00573 0.00573 -3.13830 D34 -0.00122 0.00014 0.00000 0.00625 0.00625 0.00504 D35 -3.13904 0.00001 0.00000 0.00232 0.00233 -3.13671 D36 3.14036 0.00006 0.00000 0.00026 0.00026 3.14062 D37 0.00253 -0.00007 0.00000 -0.00367 -0.00366 -0.00113 D38 0.00263 -0.00013 0.00000 -0.00448 -0.00448 -0.00185 D39 -3.13821 -0.00011 0.00000 -0.00305 -0.00305 -3.14126 D40 3.14044 -0.00000 0.00000 -0.00054 -0.00054 3.13990 D41 -0.00040 0.00002 0.00000 0.00089 0.00089 0.00049 D42 -0.00311 0.00007 0.00000 0.00236 0.00236 -0.00075 D43 -3.13667 -0.00003 0.00000 -0.00089 -0.00089 -3.13755 D44 3.13773 0.00005 0.00000 0.00093 0.00093 3.13866 D45 0.00418 -0.00005 0.00000 -0.00232 -0.00232 0.00186 D46 0.00218 -0.00001 0.00000 -0.00197 -0.00197 0.00021 D47 -3.13772 -0.00011 0.00000 -0.00405 -0.00406 3.14141 D48 3.13577 0.00008 0.00000 0.00126 0.00126 3.13703 D49 -0.00414 -0.00001 0.00000 -0.00083 -0.00083 -0.00497 Item Value Threshold Converged? Maximum Force 0.004397 0.000450 NO RMS Force 0.000635 0.000300 NO Maximum Displacement 0.672701 0.001800 NO RMS Displacement 0.149354 0.001200 NO Predicted change in Energy=-1.568250D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121130 0.804877 -0.141186 2 7 0 0.367002 0.540333 1.288050 3 6 0 0.964718 -1.153994 2.576653 4 6 0 0.382886 -0.911460 3.633874 5 7 0 -0.747168 0.877114 3.253503 6 7 0 -0.428492 1.032496 2.132780 7 1 0 0.035187 -1.032491 4.637354 8 1 0 1.610943 -1.567059 1.832955 9 6 0 -1.253513 0.387178 -0.626199 10 6 0 -2.207101 1.350753 -0.974027 11 6 0 -3.478827 0.968187 -1.410360 12 6 0 -3.810492 -0.384951 -1.497013 13 6 0 -2.864847 -1.354322 -1.147792 14 6 0 -1.595364 -0.969612 -0.715618 15 1 0 -0.862305 -1.725946 -0.444610 16 1 0 -3.115910 -2.409378 -1.216759 17 1 0 -4.798375 -0.684586 -1.836235 18 1 0 -4.207556 1.727313 -1.681417 19 1 0 -1.952476 2.406034 -0.908830 20 1 0 0.304172 1.864649 -0.355200 21 1 0 0.901110 0.234866 -0.654699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.474161 0.000000 3 C 3.454774 2.210996 0.000000 4 C 4.155166 2.758776 1.230881 0.000000 5 N 3.504722 2.284251 2.741182 2.149581 0.000000 6 N 2.350492 1.260398 2.630360 2.586616 1.175465 7 H 5.120327 3.715065 2.263908 1.068885 2.484696 8 H 3.426785 2.507072 1.068325 2.276235 3.681390 9 C 1.516363 2.512743 4.189752 4.744733 3.943160 10 C 2.532245 3.521332 5.379732 5.749643 4.497527 11 C 3.820624 4.717508 6.336010 6.624968 5.405726 12 C 4.325693 5.105310 6.323671 6.647378 5.791733 13 C 3.819877 4.468545 5.345764 5.797260 5.369848 14 C 2.534786 3.185200 4.174573 4.778591 4.459121 15 H 2.732083 3.106337 3.576755 4.341420 4.523851 16 H 4.686868 5.206299 5.711173 6.165548 6.032845 17 H 5.412322 6.159765 7.273731 7.537840 6.690039 18 H 4.686227 5.581509 7.292839 7.502506 6.086917 19 H 2.729986 3.699608 5.773423 6.090635 4.595148 20 H 1.096551 2.111406 4.259612 4.860627 3.886294 21 H 1.094065 2.037856 3.517757 4.469282 4.289913 6 7 8 9 10 6 N 0.000000 7 H 3.279033 0.000000 8 H 3.317661 3.260893 0.000000 9 C 2.951112 5.601892 4.251069 0.000000 10 C 3.594021 6.495791 5.565090 1.399567 0.000000 11 C 4.675738 7.275016 6.546168 2.429918 1.397866 12 C 5.159698 7.269045 6.471323 2.809385 2.420133 13 C 4.732322 6.479327 5.381710 2.429254 2.789310 14 C 3.671974 5.596155 4.139151 1.402047 2.413522 15 H 3.800018 5.206989 3.365932 2.156691 3.399240 16 H 5.503465 6.789394 5.688005 3.411453 3.876008 17 H 6.147953 8.086514 7.437813 3.896012 3.405981 18 H 5.414074 8.095940 7.553716 3.411131 2.154999 19 H 3.668859 6.821614 6.000067 2.155042 1.087521 20 H 2.723843 5.778527 4.274611 2.163965 2.636955 21 H 3.189686 5.510158 3.152653 2.160188 3.317853 11 12 13 14 15 11 C 0.000000 12 C 1.395885 0.000000 13 C 2.416601 1.398527 0.000000 14 C 2.790191 2.420578 1.395121 0.000000 15 H 3.877785 3.405529 2.154703 1.087595 0.000000 16 H 3.402520 2.158539 1.086708 2.153168 2.478312 17 H 2.157368 1.086630 2.158942 3.405335 4.302755 18 H 1.086642 2.157157 3.403542 3.876818 4.964413 19 H 2.156080 3.404083 3.876828 3.399977 4.298515 20 H 4.028410 4.826480 4.586138 3.430915 3.776379 21 H 4.504734 4.826268 4.117170 2.772519 2.645478 16 17 18 19 20 16 H 0.000000 17 H 2.487840 0.000000 18 H 4.303465 2.488030 0.000000 19 H 4.963526 4.302459 2.478495 0.000000 20 H 5.541350 5.893052 4.704615 2.385805 0.000000 21 H 4.841941 5.892839 5.420334 3.594650 1.761315 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.286428 0.861635 -1.358593 2 7 0 1.558392 0.569467 -0.673104 3 6 0 2.994475 -1.102233 -0.495361 4 6 0 3.437656 -0.961432 0.644303 5 7 0 2.365852 0.714461 1.458747 6 7 0 1.693170 0.944492 0.522636 7 1 0 3.999957 -1.155835 1.532300 8 1 0 2.840929 -1.417866 -1.504379 9 6 0 -0.942179 0.323406 -0.651352 10 6 0 -1.847962 1.196221 -0.037724 11 6 0 -2.975140 0.701655 0.624774 12 6 0 -3.203390 -0.674147 0.684484 13 6 0 -2.301334 -1.553595 0.077238 14 6 0 -1.178870 -1.056969 -0.585937 15 1 0 -0.479201 -1.743577 -1.056993 16 1 0 -2.475630 -2.625492 0.117113 17 1 0 -4.079113 -1.060760 1.198686 18 1 0 -3.672215 1.391486 1.092761 19 1 0 -1.674347 2.268853 -0.082693 20 1 0 0.198372 1.942014 -1.524276 21 1 0 0.401249 0.394994 -2.341467 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9267004 0.5411223 0.5132266 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 616.3024479504 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998334 -0.057595 0.002453 0.002600 Ang= -6.62 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9817443. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1800. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1427 169. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1800. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1126 1017. Error on total polarization charges = 0.00818 SCF Done: E(RB3LYP) = -512.451002508 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.002030779 -0.002341627 -0.003180196 2 7 -0.005658718 0.003579897 0.005231923 3 6 0.005160933 -0.002261453 -0.003914641 4 6 -0.003641174 0.000325851 0.003385866 5 7 0.001952336 -0.000288534 -0.005339907 6 7 0.000017360 0.001365960 0.003846533 7 1 0.000736565 0.000038116 0.000308065 8 1 -0.000624000 -0.000554690 -0.000146877 9 6 0.000013532 0.000220338 0.000138964 10 6 -0.000015196 -0.000020797 -0.000353300 11 6 -0.000016767 0.000061164 0.000153385 12 6 0.000078957 0.000044312 -0.000027968 13 6 0.000215938 0.000025141 0.000139810 14 6 -0.000009853 -0.000212554 -0.000241976 15 1 -0.000090402 -0.000001396 -0.000043778 16 1 0.000044140 -0.000001203 0.000052495 17 1 0.000033619 0.000031127 -0.000002845 18 1 0.000004531 0.000024211 0.000021429 19 1 0.000011558 0.000032049 0.000015183 20 1 -0.000252254 -0.000210514 0.000327864 21 1 0.000008117 0.000144602 -0.000370030 ------------------------------------------------------------------- Cartesian Forces: Max 0.005658718 RMS 0.001847586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004766874 RMS 0.000981871 Search for a saddle point. Step number 39 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04576 0.00041 0.00073 0.00369 0.00888 Eigenvalues --- 0.01426 0.01597 0.01777 0.02054 0.02118 Eigenvalues --- 0.02123 0.02134 0.02135 0.02140 0.02144 Eigenvalues --- 0.02210 0.02619 0.04986 0.05391 0.06547 Eigenvalues --- 0.07199 0.10357 0.13494 0.14195 0.15972 Eigenvalues --- 0.15998 0.15999 0.16001 0.16021 0.19059 Eigenvalues --- 0.22001 0.22002 0.22205 0.22518 0.23648 Eigenvalues --- 0.25032 0.25693 0.31363 0.34192 0.34207 Eigenvalues --- 0.35115 0.35136 0.35205 0.35205 0.35217 Eigenvalues --- 0.36093 0.36460 0.36474 0.41813 0.41881 Eigenvalues --- 0.45473 0.45831 0.45975 0.46353 0.66753 Eigenvalues --- 0.75512 0.87461 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 R7 1 -0.65968 -0.62972 -0.22852 -0.14079 0.10336 A16 A11 A9 A14 A15 1 0.10088 0.09672 0.08839 -0.08615 0.08600 RFO step: Lambda0=2.443187370D-06 Lambda=-6.28444639D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05694592 RMS(Int)= 0.00127659 Iteration 2 RMS(Cart)= 0.00199609 RMS(Int)= 0.00073267 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00073267 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78576 0.00253 0.00000 0.00370 0.00370 2.78946 R2 2.86551 -0.00025 0.00000 0.00013 0.00013 2.86564 R3 2.07218 -0.00031 0.00000 -0.00109 -0.00109 2.07109 R4 2.06748 0.00011 0.00000 0.00018 0.00018 2.06766 R5 4.17818 0.00116 0.00000 -0.02081 -0.02012 4.15806 R6 2.38181 -0.00136 0.00000 -0.00818 -0.00768 2.37412 R7 2.32603 0.00390 0.00000 0.00665 0.00637 2.33239 R8 2.01884 -0.00006 0.00000 0.00009 0.00009 2.01893 R9 4.06212 0.00058 0.00000 0.03145 0.03064 4.09276 R10 2.01990 0.00004 0.00000 -0.00028 -0.00028 2.01962 R11 2.22131 -0.00462 0.00000 -0.00394 -0.00397 2.21734 R12 2.64480 0.00002 0.00000 0.00013 0.00013 2.64493 R13 2.64949 0.00006 0.00000 -0.00011 -0.00011 2.64937 R14 2.64158 -0.00016 0.00000 -0.00052 -0.00052 2.64106 R15 2.05512 0.00003 0.00000 0.00007 0.00007 2.05519 R16 2.63784 -0.00000 0.00000 0.00023 0.00023 2.63807 R17 2.05346 0.00001 0.00000 0.00002 0.00002 2.05347 R18 2.64283 0.00008 0.00000 -0.00016 -0.00016 2.64268 R19 2.05343 -0.00004 0.00000 -0.00008 -0.00008 2.05336 R20 2.63640 -0.00032 0.00000 -0.00030 -0.00030 2.63609 R21 2.05358 -0.00001 0.00000 -0.00003 -0.00003 2.05355 R22 2.05526 -0.00007 0.00000 -0.00024 -0.00024 2.05502 A1 1.99530 0.00040 0.00000 -0.00131 -0.00132 1.99399 A2 1.91221 -0.00040 0.00000 -0.00142 -0.00143 1.91078 A3 1.81590 0.00029 0.00000 0.00453 0.00453 1.82043 A4 1.93384 -0.00010 0.00000 -0.00258 -0.00259 1.93125 A5 1.93119 -0.00025 0.00000 0.00041 0.00041 1.93161 A6 1.86807 0.00006 0.00000 0.00093 0.00093 1.86901 A7 2.41533 -0.00477 0.00000 0.00628 0.00126 2.41659 A8 2.06513 0.00264 0.00000 0.04659 0.04309 2.10822 A9 1.65013 0.00173 0.00000 0.02429 0.02267 1.67280 A10 1.79446 -0.00185 0.00000 -0.00461 -0.00395 1.79051 A11 1.62493 0.00109 0.00000 0.00800 0.00754 1.63246 A12 2.85793 0.00078 0.00000 -0.00286 -0.00306 2.85487 A13 1.83430 -0.00083 0.00000 -0.00213 -0.00261 1.83169 A14 2.78706 0.00009 0.00000 0.00902 0.00921 2.79628 A15 1.66025 0.00075 0.00000 -0.00643 -0.00619 1.65405 A16 1.70740 0.00206 0.00000 -0.00101 -0.00139 1.70601 A17 2.43179 -0.00112 0.00000 -0.01256 -0.01133 2.42046 A18 2.10309 -0.00005 0.00000 -0.00057 -0.00058 2.10251 A19 2.10366 -0.00005 0.00000 0.00013 0.00012 2.10379 A20 2.07634 0.00010 0.00000 0.00040 0.00040 2.07673 A21 2.10484 -0.00004 0.00000 -0.00010 -0.00010 2.10474 A22 2.08707 0.00001 0.00000 -0.00031 -0.00031 2.08676 A23 2.09126 0.00003 0.00000 0.00042 0.00042 2.09168 A24 2.09536 -0.00008 0.00000 -0.00026 -0.00027 2.09510 A25 2.09068 0.00001 0.00000 0.00036 0.00036 2.09105 A26 2.09714 0.00006 0.00000 -0.00010 -0.00010 2.09704 A27 2.08949 0.00009 0.00000 0.00030 0.00030 2.08980 A28 2.09751 -0.00007 0.00000 -0.00055 -0.00055 2.09695 A29 2.09618 -0.00002 0.00000 0.00025 0.00025 2.09644 A30 2.09612 -0.00000 0.00000 -0.00000 -0.00000 2.09612 A31 2.09542 0.00006 0.00000 0.00043 0.00043 2.09584 A32 2.09163 -0.00006 0.00000 -0.00043 -0.00043 2.09120 A33 2.10421 -0.00007 0.00000 -0.00032 -0.00032 2.10388 A34 2.08603 0.00011 0.00000 0.00068 0.00068 2.08671 A35 2.09295 -0.00004 0.00000 -0.00036 -0.00036 2.09259 D1 1.42562 0.00031 0.00000 0.09894 0.09954 1.52515 D2 -0.98177 -0.00032 0.00000 -0.08190 -0.08251 -1.06428 D3 -2.67516 0.00016 0.00000 0.09338 0.09398 -2.58118 D4 1.20063 -0.00048 0.00000 -0.08746 -0.08806 1.11258 D5 -0.68266 0.00020 0.00000 0.09611 0.09671 -0.58596 D6 -3.09005 -0.00043 0.00000 -0.08473 -0.08534 3.10780 D7 1.92063 -0.00023 0.00000 0.00742 0.00742 1.92806 D8 -1.20549 -0.00027 0.00000 0.01105 0.01105 -1.19444 D9 -0.25029 0.00008 0.00000 0.01242 0.01241 -0.23788 D10 2.90677 0.00004 0.00000 0.01604 0.01604 2.92281 D11 -2.31948 0.00023 0.00000 0.01263 0.01263 -2.30685 D12 0.83758 0.00019 0.00000 0.01626 0.01626 0.85384 D13 -2.59355 -0.00127 0.00000 -0.13464 -0.13347 -2.72702 D14 0.60582 -0.00144 0.00000 -0.13698 -0.13581 0.47001 D15 -0.08506 0.00019 0.00000 0.02942 0.02957 -0.05549 D16 3.11431 0.00002 0.00000 0.02708 0.02723 3.14154 D17 2.81322 -0.00211 0.00000 0.06485 0.06727 2.88049 D18 0.13429 0.00028 0.00000 -0.03766 -0.03819 0.09610 D19 0.04105 -0.00039 0.00000 -0.01855 -0.01807 0.02298 D20 3.08577 0.00026 0.00000 -0.00560 -0.00570 3.08007 D21 2.97512 -0.00031 0.00000 -0.00787 -0.00739 2.96773 D22 -0.26335 0.00033 0.00000 0.00508 0.00499 -0.25836 D23 0.00239 0.00053 0.00000 0.00774 0.00693 0.00932 D24 -3.10548 0.00030 0.00000 0.00240 0.00189 -3.10360 D25 -0.11443 -0.00042 0.00000 0.02963 0.03002 -0.08442 D26 -3.13188 0.00007 0.00000 0.00581 0.00581 -3.12607 D27 0.01571 -0.00001 0.00000 0.00413 0.00413 0.01983 D28 -0.00551 0.00010 0.00000 0.00224 0.00224 -0.00327 D29 -3.14111 0.00003 0.00000 0.00055 0.00055 -3.14056 D30 3.12925 -0.00005 0.00000 -0.00470 -0.00470 3.12456 D31 -0.01194 0.00000 0.00000 -0.00619 -0.00619 -0.01813 D32 0.00289 -0.00009 0.00000 -0.00111 -0.00111 0.00178 D33 -3.13830 -0.00004 0.00000 -0.00261 -0.00261 -3.14091 D34 0.00504 -0.00007 0.00000 -0.00313 -0.00313 0.00190 D35 -3.13671 -0.00005 0.00000 -0.00031 -0.00031 -3.13702 D36 3.14062 0.00001 0.00000 -0.00144 -0.00144 3.13918 D37 -0.00113 0.00002 0.00000 0.00138 0.00138 0.00025 D38 -0.00185 0.00002 0.00000 0.00285 0.00285 0.00100 D39 -3.14126 0.00001 0.00000 0.00141 0.00141 -3.13985 D40 3.13990 0.00000 0.00000 0.00001 0.00002 3.13991 D41 0.00049 -0.00000 0.00000 -0.00142 -0.00142 -0.00093 D42 -0.00075 -0.00000 0.00000 -0.00173 -0.00173 -0.00248 D43 -3.13755 -0.00001 0.00000 -0.00022 -0.00022 -3.13778 D44 3.13866 0.00000 0.00000 -0.00030 -0.00030 3.13836 D45 0.00186 -0.00001 0.00000 0.00121 0.00121 0.00307 D46 0.00021 0.00004 0.00000 0.00087 0.00087 0.00109 D47 3.14141 -0.00001 0.00000 0.00237 0.00237 -3.13941 D48 3.13703 0.00005 0.00000 -0.00063 -0.00063 3.13640 D49 -0.00497 -0.00000 0.00000 0.00087 0.00087 -0.00410 Item Value Threshold Converged? Maximum Force 0.004767 0.000450 NO RMS Force 0.000982 0.000300 NO Maximum Displacement 0.273313 0.001800 NO RMS Displacement 0.056211 0.001200 NO Predicted change in Energy=-3.387436D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087029 0.787175 -0.111695 2 7 0 0.299762 0.506084 1.321714 3 6 0 0.999038 -1.151207 2.588969 4 6 0 0.473745 -0.898174 3.676817 5 7 0 -0.682568 0.900712 3.333869 6 7 0 -0.429172 1.037160 2.196347 7 1 0 0.179818 -0.999167 4.699368 8 1 0 1.607164 -1.571736 1.817766 9 6 0 -1.277718 0.377767 -0.630750 10 6 0 -2.217814 1.347753 -0.997258 11 6 0 -3.482957 0.973654 -1.458471 12 6 0 -3.820193 -0.377555 -1.555097 13 6 0 -2.888035 -1.353121 -1.187675 14 6 0 -1.625392 -0.976845 -0.729348 15 1 0 -0.902345 -1.738260 -0.446435 16 1 0 -3.143339 -2.406636 -1.264003 17 1 0 -4.802743 -0.670382 -1.914991 18 1 0 -4.201526 1.737296 -1.743634 19 1 0 -1.957664 2.401290 -0.925385 20 1 0 0.272206 1.849549 -0.307213 21 1 0 0.877427 0.224643 -0.617672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.476119 0.000000 3 C 3.447125 2.200349 0.000000 4 C 4.164465 2.747493 1.234250 0.000000 5 N 3.532291 2.273648 2.755549 2.165794 0.000000 6 N 2.378237 1.256332 2.642515 2.598571 1.173365 7 H 5.132831 3.699826 2.268925 1.068739 2.493559 8 H 3.405597 2.504536 1.068370 2.279121 3.695192 9 C 1.516432 2.513368 4.229416 4.821905 4.043004 10 C 2.531950 3.524801 5.427150 5.842572 4.616870 11 C 3.820129 4.717734 6.401959 6.747622 5.551038 12 C 4.325089 5.102047 6.402875 6.788363 5.948164 13 C 3.819634 4.462703 5.423388 5.930583 5.512550 14 C 2.534886 3.179960 4.234296 4.881276 4.574262 15 H 2.732898 3.099756 3.629541 4.427253 4.615537 16 H 4.686526 5.198539 5.794892 6.306382 6.175304 17 H 5.411674 6.155963 7.360537 7.691653 6.855269 18 H 4.685900 5.583353 7.359399 7.627918 6.234098 19 H 2.729144 3.706377 5.806290 6.162667 4.692425 20 H 1.095972 2.111648 4.233283 4.843871 3.881927 21 H 1.094159 2.043067 3.491461 4.457164 4.301783 6 7 8 9 10 6 N 0.000000 7 H 3.283689 0.000000 8 H 3.331115 3.266310 0.000000 9 C 3.024451 5.694779 4.256563 0.000000 10 C 3.673530 6.611219 5.574785 1.399637 0.000000 11 C 4.763122 7.431482 6.566740 2.429668 1.397589 12 C 5.251074 7.450156 6.500652 2.808756 2.419812 13 C 4.817785 6.647877 5.411773 2.428839 2.789296 14 C 3.747912 5.721035 4.158257 1.401988 2.413813 15 H 3.861495 5.310049 3.384077 2.156952 3.399608 16 H 5.585737 6.970375 5.723778 3.410931 3.875975 17 H 6.240747 8.287566 7.472136 3.895343 3.405431 18 H 5.499481 8.258128 7.574572 3.411083 2.154978 19 H 3.733945 6.911568 6.001484 2.154944 1.087559 20 H 2.723915 5.761038 4.242975 2.161731 2.632140 21 H 3.207193 5.500480 3.113013 2.160617 3.314510 11 12 13 14 15 11 C 0.000000 12 C 1.396005 0.000000 13 C 2.416845 1.398444 0.000000 14 C 2.790450 2.420364 1.394960 0.000000 15 H 3.877918 3.405068 2.154236 1.087469 0.000000 16 H 3.402869 2.158712 1.086693 2.152748 2.477337 17 H 2.157104 1.086589 2.158987 3.405176 4.302339 18 H 1.086650 2.157210 3.403677 3.877086 4.964554 19 H 2.156119 3.404047 3.876853 3.400093 4.298716 20 H 4.024157 4.823374 4.584695 3.430390 3.777740 21 H 4.503433 4.827944 4.122250 2.778515 2.655164 16 17 18 19 20 16 H 0.000000 17 H 2.488370 0.000000 18 H 4.303716 2.487516 0.000000 19 H 4.963531 4.302205 2.478979 0.000000 20 H 5.540442 5.889831 4.700019 2.378839 0.000000 21 H 4.848498 5.894780 5.417718 3.587508 1.761532 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277372 0.743448 -1.378697 2 7 0 1.536081 0.478644 -0.654502 3 6 0 3.014389 -1.139301 -0.458552 4 6 0 3.524499 -0.905905 0.640850 5 7 0 2.475265 0.836537 1.384939 6 7 0 1.743632 0.979519 0.478819 7 1 0 4.140058 -1.015830 1.507572 8 1 0 2.808170 -1.534838 -1.429345 9 6 0 -0.968580 0.269614 -0.655750 10 6 0 -1.874080 1.193852 -0.122050 11 6 0 -3.013727 0.760110 0.560831 12 6 0 -3.256777 -0.605554 0.718057 13 6 0 -2.355357 -1.535725 0.190924 14 6 0 -1.219594 -1.099936 -0.491751 15 1 0 -0.521864 -1.826144 -0.902096 16 1 0 -2.540849 -2.600165 0.306949 17 1 0 -4.143114 -0.944707 1.247262 18 1 0 -3.710477 1.488738 0.966354 19 1 0 -1.689023 2.258516 -0.244640 20 1 0 0.206924 1.812338 -1.610357 21 1 0 0.396462 0.215572 -2.329669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9699537 0.5256465 0.4971262 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 613.8105688583 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999381 0.034973 -0.003380 0.001631 Ang= 4.03 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9850032. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 473. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1453 220. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 473. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1449 1173. Error on total polarization charges = 0.00824 SCF Done: E(RB3LYP) = -512.451243360 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000246249 -0.000341569 0.000042144 2 7 0.000310710 0.000851956 -0.000088494 3 6 0.001175419 0.000407200 0.001239832 4 6 -0.001337095 0.000290685 -0.001669727 5 7 -0.000107900 -0.000690341 0.001841248 6 7 -0.000387686 0.000404132 -0.002465161 7 1 0.000843207 -0.000194102 0.000271201 8 1 -0.000681957 -0.000670243 -0.000255167 9 6 -0.000266186 0.000117466 0.000775689 10 6 0.000181578 -0.000021227 -0.000042414 11 6 -0.000026045 -0.000108716 -0.000287761 12 6 -0.000109323 0.000180037 0.000177722 13 6 0.000241651 -0.000048479 -0.000095118 14 6 0.000028496 -0.000089870 -0.000345052 15 1 -0.000036782 -0.000016344 0.000114095 16 1 -0.000025760 -0.000000641 0.000043914 17 1 0.000006882 -0.000017874 0.000010262 18 1 0.000004291 0.000028058 0.000048111 19 1 -0.000050553 0.000010507 0.000059411 20 1 0.000009074 0.000026541 0.000065215 21 1 -0.000018272 -0.000117176 0.000560051 ------------------------------------------------------------------- Cartesian Forces: Max 0.002465161 RMS 0.000594622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001791612 RMS 0.000312233 Search for a saddle point. Step number 40 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04593 0.00040 0.00078 0.00498 0.00919 Eigenvalues --- 0.01493 0.01614 0.01792 0.02056 0.02118 Eigenvalues --- 0.02123 0.02134 0.02135 0.02140 0.02144 Eigenvalues --- 0.02220 0.02618 0.04989 0.05407 0.06553 Eigenvalues --- 0.07226 0.10363 0.13504 0.14227 0.15973 Eigenvalues --- 0.15998 0.15999 0.16001 0.16021 0.20722 Eigenvalues --- 0.22001 0.22002 0.22300 0.22529 0.23650 Eigenvalues --- 0.25033 0.25910 0.31364 0.34192 0.34207 Eigenvalues --- 0.35115 0.35137 0.35205 0.35205 0.35217 Eigenvalues --- 0.36149 0.36461 0.36475 0.41813 0.41881 Eigenvalues --- 0.45474 0.45831 0.45975 0.46353 0.66837 Eigenvalues --- 0.75579 0.87510 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 R7 1 -0.66250 -0.62573 -0.22858 -0.14107 0.10275 A16 A11 A9 A15 A14 1 0.10051 0.09803 0.09162 0.08563 -0.08461 RFO step: Lambda0=3.317645883D-06 Lambda=-1.26369561D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06088165 RMS(Int)= 0.00195041 Iteration 2 RMS(Cart)= 0.00306326 RMS(Int)= 0.00034184 Iteration 3 RMS(Cart)= 0.00000455 RMS(Int)= 0.00034183 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78946 -0.00120 0.00000 -0.00558 -0.00558 2.78388 R2 2.86564 -0.00011 0.00000 -0.00040 -0.00040 2.86524 R3 2.07109 0.00002 0.00000 0.00058 0.00058 2.07167 R4 2.06766 -0.00021 0.00000 -0.00098 -0.00098 2.06668 R5 4.15806 0.00006 0.00000 0.03509 0.03541 4.19347 R6 2.37412 -0.00025 0.00000 0.00007 0.00022 2.37435 R7 2.33239 -0.00097 0.00000 -0.00577 -0.00582 2.32657 R8 2.01893 0.00006 0.00000 -0.00021 -0.00021 2.01872 R9 4.09276 -0.00016 0.00000 -0.02704 -0.02738 4.06538 R10 2.01962 0.00005 0.00000 0.00066 0.00066 2.02028 R11 2.21734 0.00179 0.00000 0.00566 0.00557 2.22291 R12 2.64493 -0.00006 0.00000 -0.00065 -0.00065 2.64428 R13 2.64937 0.00006 0.00000 0.00063 0.00063 2.65000 R14 2.64106 0.00006 0.00000 0.00087 0.00087 2.64193 R15 2.05519 0.00000 0.00000 -0.00002 -0.00002 2.05517 R16 2.63807 -0.00008 0.00000 -0.00073 -0.00073 2.63734 R17 2.05347 0.00000 0.00000 0.00003 0.00003 2.05350 R18 2.64268 0.00011 0.00000 0.00082 0.00082 2.64349 R19 2.05336 -0.00000 0.00000 0.00000 0.00000 2.05336 R20 2.63609 -0.00012 0.00000 -0.00071 -0.00071 2.63538 R21 2.05355 0.00000 0.00000 0.00004 0.00004 2.05359 R22 2.05502 0.00002 0.00000 0.00010 0.00010 2.05512 A1 1.99399 -0.00023 0.00000 -0.00280 -0.00281 1.99118 A2 1.91078 0.00010 0.00000 0.00324 0.00324 1.91402 A3 1.82043 -0.00038 0.00000 -0.00768 -0.00769 1.81274 A4 1.93125 0.00008 0.00000 0.00245 0.00245 1.93370 A5 1.93161 0.00034 0.00000 0.00159 0.00156 1.93317 A6 1.86901 0.00009 0.00000 0.00309 0.00309 1.87210 A7 2.41659 -0.00081 0.00000 0.03496 0.03353 2.45012 A8 2.10822 0.00009 0.00000 0.00322 0.00136 2.10958 A9 1.67280 0.00057 0.00000 -0.00356 -0.00416 1.66864 A10 1.79051 -0.00018 0.00000 -0.01245 -0.01234 1.77817 A11 1.63246 0.00009 0.00000 -0.00534 -0.00601 1.62645 A12 2.85487 0.00009 0.00000 0.02228 0.02183 2.87670 A13 1.83169 0.00059 0.00000 0.01325 0.01322 1.84491 A14 2.79628 -0.00090 0.00000 -0.02463 -0.02465 2.77163 A15 1.65405 0.00031 0.00000 0.01186 0.01187 1.66592 A16 1.70601 -0.00004 0.00000 0.01010 0.00990 1.71590 A17 2.42046 -0.00097 0.00000 -0.00681 -0.00630 2.41415 A18 2.10251 0.00001 0.00000 0.00084 0.00082 2.10333 A19 2.10379 -0.00004 0.00000 -0.00070 -0.00072 2.10307 A20 2.07673 0.00003 0.00000 0.00002 0.00001 2.07674 A21 2.10474 -0.00001 0.00000 -0.00001 -0.00001 2.10473 A22 2.08676 0.00003 0.00000 0.00071 0.00071 2.08747 A23 2.09168 -0.00003 0.00000 -0.00070 -0.00070 2.09098 A24 2.09510 -0.00002 0.00000 -0.00002 -0.00003 2.09507 A25 2.09105 -0.00002 0.00000 -0.00067 -0.00067 2.09037 A26 2.09704 0.00004 0.00000 0.00070 0.00070 2.09774 A27 2.08980 0.00001 0.00000 -0.00001 -0.00001 2.08978 A28 2.09695 0.00002 0.00000 0.00070 0.00070 2.09765 A29 2.09644 -0.00003 0.00000 -0.00069 -0.00069 2.09575 A30 2.09612 0.00000 0.00000 0.00002 0.00001 2.09613 A31 2.09584 -0.00001 0.00000 -0.00060 -0.00061 2.09524 A32 2.09120 0.00001 0.00000 0.00061 0.00060 2.09181 A33 2.10388 -0.00002 0.00000 0.00002 0.00002 2.10391 A34 2.08671 0.00002 0.00000 -0.00064 -0.00065 2.08606 A35 2.09259 -0.00000 0.00000 0.00063 0.00062 2.09321 D1 1.52515 -0.00007 0.00000 0.12274 0.12302 1.64818 D2 -1.06428 0.00015 0.00000 0.02080 0.02054 -1.04374 D3 -2.58118 -0.00005 0.00000 0.12647 0.12675 -2.45443 D4 1.11258 0.00016 0.00000 0.02454 0.02426 1.13684 D5 -0.58596 -0.00010 0.00000 0.12757 0.12784 -0.45812 D6 3.10780 0.00012 0.00000 0.02564 0.02535 3.13315 D7 1.92806 0.00018 0.00000 -0.01588 -0.01588 1.91217 D8 -1.19444 0.00007 0.00000 -0.02530 -0.02530 -1.21974 D9 -0.23788 0.00015 0.00000 -0.02003 -0.02003 -0.25791 D10 2.92281 0.00004 0.00000 -0.02945 -0.02944 2.89336 D11 -2.30685 -0.00022 0.00000 -0.02643 -0.02644 -2.33329 D12 0.85384 -0.00033 0.00000 -0.03585 -0.03585 0.81798 D13 -2.72702 -0.00015 0.00000 -0.09224 -0.09307 -2.82009 D14 0.47001 -0.00016 0.00000 -0.11753 -0.11690 0.35311 D15 -0.05549 -0.00032 0.00000 -0.00702 -0.00728 -0.06278 D16 3.14154 -0.00034 0.00000 -0.03231 -0.03112 3.11043 D17 2.88049 -0.00025 0.00000 0.06509 0.06419 2.94468 D18 0.09610 0.00025 0.00000 -0.01152 -0.01077 0.08533 D19 0.02298 0.00019 0.00000 0.01141 0.01157 0.03455 D20 3.08007 0.00022 0.00000 0.03169 0.03147 3.11154 D21 2.96773 0.00020 0.00000 0.08714 0.08758 3.05532 D22 -0.25836 0.00022 0.00000 0.10743 0.10749 -0.15087 D23 0.00932 -0.00011 0.00000 -0.01752 -0.01760 -0.00828 D24 -3.10360 -0.00004 0.00000 -0.02239 -0.02283 -3.12643 D25 -0.08442 -0.00014 0.00000 0.01715 0.01652 -0.06790 D26 -3.12607 -0.00008 0.00000 -0.00661 -0.00661 -3.13268 D27 0.01983 -0.00010 0.00000 -0.00804 -0.00804 0.01179 D28 -0.00327 0.00003 0.00000 0.00265 0.00266 -0.00062 D29 -3.14056 0.00001 0.00000 0.00122 0.00122 -3.13934 D30 3.12456 0.00005 0.00000 0.00501 0.00500 3.12956 D31 -0.01813 0.00013 0.00000 0.01033 0.01032 -0.00781 D32 0.00178 -0.00006 0.00000 -0.00428 -0.00428 -0.00250 D33 -3.14091 0.00002 0.00000 0.00104 0.00104 -3.13987 D34 0.00190 0.00004 0.00000 0.00217 0.00217 0.00407 D35 -3.13702 -0.00004 0.00000 -0.00294 -0.00294 -3.13996 D36 3.13918 0.00006 0.00000 0.00361 0.00360 -3.14040 D37 0.00025 -0.00002 0.00000 -0.00150 -0.00150 -0.00125 D38 0.00100 -0.00008 0.00000 -0.00539 -0.00539 -0.00439 D39 -3.13985 -0.00005 0.00000 -0.00226 -0.00226 3.14108 D40 3.13991 -0.00001 0.00000 -0.00026 -0.00026 3.13966 D41 -0.00093 0.00003 0.00000 0.00287 0.00287 0.00194 D42 -0.00248 0.00006 0.00000 0.00377 0.00377 0.00129 D43 -3.13778 0.00000 0.00000 0.00062 0.00062 -3.13716 D44 3.13836 0.00002 0.00000 0.00065 0.00065 3.13901 D45 0.00307 -0.00003 0.00000 -0.00251 -0.00251 0.00056 D46 0.00109 0.00001 0.00000 0.00109 0.00109 0.00217 D47 -3.13941 -0.00006 0.00000 -0.00425 -0.00425 3.13952 D48 3.13640 0.00007 0.00000 0.00423 0.00423 3.14063 D49 -0.00410 -0.00001 0.00000 -0.00110 -0.00110 -0.00520 Item Value Threshold Converged? Maximum Force 0.001792 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.232561 0.001800 NO RMS Displacement 0.060772 0.001200 NO Predicted change in Energy=-6.711000D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068909 0.750849 -0.104672 2 7 0 0.261466 0.460196 1.326643 3 6 0 1.077483 -1.118481 2.655644 4 6 0 0.555124 -0.836725 3.734314 5 7 0 -0.710061 0.858747 3.343428 6 7 0 -0.482260 0.979970 2.195766 7 1 0 0.302884 -0.914954 4.770268 8 1 0 1.670222 -1.549784 1.878585 9 6 0 -1.296954 0.362994 -0.636562 10 6 0 -2.227582 1.346637 -0.989264 11 6 0 -3.491306 0.990851 -1.469850 12 6 0 -3.836765 -0.355329 -1.597178 13 6 0 -2.912168 -1.345027 -1.247213 14 6 0 -1.650983 -0.987166 -0.771598 15 1 0 -0.934975 -1.758825 -0.498497 16 1 0 -3.174333 -2.394794 -1.348239 17 1 0 -4.818460 -0.634561 -1.969984 18 1 0 -4.203148 1.765744 -1.741256 19 1 0 -1.962785 2.396827 -0.890526 20 1 0 0.274966 1.810278 -0.296975 21 1 0 0.855447 0.172553 -0.597608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.473166 0.000000 3 C 3.482953 2.219088 0.000000 4 C 4.182656 2.750477 1.231168 0.000000 5 N 3.536641 2.273792 2.752779 2.151305 0.000000 6 N 2.376615 1.256450 2.654766 2.596859 1.176315 7 H 5.157003 3.708276 2.261208 1.069086 2.491575 8 H 3.433719 2.515801 1.068261 2.279392 3.689517 9 C 1.516219 2.508444 4.321034 4.896333 4.053459 10 C 2.532062 3.513482 5.503237 5.901077 4.616614 11 C 3.820529 4.710123 6.507136 6.840830 5.560613 12 C 4.324985 5.099932 6.543602 6.924250 5.971587 13 C 3.819021 4.467160 5.585779 6.090657 5.547962 14 C 2.534466 3.186680 4.382666 5.019242 4.607187 15 H 2.731546 3.112339 3.795870 4.581195 4.654316 16 H 4.686165 5.206791 5.978126 6.493748 6.218513 17 H 5.411573 6.154013 7.509511 7.839342 6.880498 18 H 4.686031 5.572183 7.452284 7.706871 6.235247 19 H 2.730310 3.689670 5.846020 6.179391 4.675615 20 H 1.096280 2.111644 4.235520 4.830778 3.889502 21 H 1.093642 2.034279 3.507095 4.458070 4.295747 6 7 8 9 10 6 N 0.000000 7 H 3.291693 0.000000 8 H 3.336680 3.261051 0.000000 9 C 3.011057 5.781560 4.334607 0.000000 10 C 3.650344 6.685077 5.639742 1.399292 0.000000 11 C 4.742491 7.547651 6.656441 2.429764 1.398051 12 C 5.236617 7.615395 6.620767 2.808810 2.419859 13 C 4.812917 6.836051 5.550751 2.428816 2.789310 14 C 3.747104 5.876656 4.286072 1.402321 2.413810 15 H 3.868462 5.477617 3.532883 2.156898 3.399349 16 H 5.585361 7.191459 5.881849 3.411221 3.876016 17 H 6.225979 8.469815 7.599481 3.895399 3.405819 18 H 5.473810 8.360048 7.654570 3.410868 2.154995 19 H 3.704678 6.938713 6.036759 2.155065 1.087551 20 H 2.734330 5.753662 4.239083 2.163534 2.637607 21 H 3.200675 5.504733 3.124394 2.161160 3.322187 11 12 13 14 15 11 C 0.000000 12 C 1.395620 0.000000 13 C 2.416877 1.398877 0.000000 14 C 2.790501 2.420422 1.394583 0.000000 15 H 3.878024 3.405479 2.154321 1.087525 0.000000 16 H 3.402624 2.158750 1.086714 2.152795 2.478153 17 H 2.157182 1.086590 2.158960 3.404903 4.302406 18 H 1.086664 2.157301 3.404057 3.877150 4.964674 19 H 2.156099 3.403751 3.876858 3.400408 4.298782 20 H 4.028883 4.825631 4.584400 3.429321 3.773998 21 H 4.508289 4.826453 4.113387 2.767202 2.635461 16 17 18 19 20 16 H 0.000000 17 H 2.487597 0.000000 18 H 4.303835 2.488451 0.000000 19 H 4.963565 4.302257 2.478151 0.000000 20 H 5.539445 5.892298 4.705468 2.388278 0.000000 21 H 4.836718 5.893052 5.425455 3.602170 1.763372 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.273379 0.612066 -1.414241 2 7 0 1.519657 0.393267 -0.659829 3 6 0 3.119869 -1.122913 -0.405131 4 6 0 3.624694 -0.781407 0.664589 5 7 0 2.471102 0.903658 1.341267 6 7 0 1.714583 0.963823 0.442503 7 1 0 4.277370 -0.804126 1.511018 8 1 0 2.899307 -1.598986 -1.335663 9 6 0 -0.982104 0.210357 -0.665032 10 6 0 -1.872488 1.183364 -0.197602 11 6 0 -3.025202 0.815346 0.502655 12 6 0 -3.294597 -0.532278 0.745741 13 6 0 -2.409911 -1.511416 0.281546 14 6 0 -1.262732 -1.141556 -0.419913 15 1 0 -0.575824 -1.904924 -0.777876 16 1 0 -2.616821 -2.562466 0.464385 17 1 0 -4.189548 -0.820982 1.290160 18 1 0 -3.708292 1.581991 0.858298 19 1 0 -1.665730 2.234695 -0.383938 20 1 0 0.216174 1.658277 -1.736732 21 1 0 0.400524 0.001922 -2.312912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0261668 0.5129889 0.4880856 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 612.5551934292 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999437 0.033529 0.000010 -0.000921 Ang= 3.84 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9871788. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1444 216. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1810. Iteration 1 A^-1*A deviation from orthogonality is 3.90D-15 for 1425 226. Error on total polarization charges = 0.00829 SCF Done: E(RB3LYP) = -512.451246302 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000134048 -0.000723555 0.000009849 2 7 -0.000723655 0.000753775 0.001848809 3 6 0.002849508 -0.000539885 -0.004156141 4 6 -0.003118398 0.000597097 0.003347361 5 7 0.000541650 0.000157933 -0.001783239 6 7 0.000200938 -0.000468949 0.001653143 7 1 0.000322401 0.000257511 0.000097247 8 1 -0.000299404 -0.000102380 -0.000007883 9 6 0.000213589 -0.000168362 -0.000636597 10 6 -0.000186639 0.000052090 -0.000099266 11 6 0.000077898 0.000172968 0.000381120 12 6 0.000149043 -0.000225312 -0.000202026 13 6 -0.000249480 0.000058875 0.000091785 14 6 0.000086490 0.000136141 0.000267776 15 1 -0.000009094 -0.000029088 -0.000106715 16 1 0.000056595 -0.000003825 -0.000014364 17 1 -0.000002549 0.000037760 -0.000001220 18 1 0.000013184 -0.000022746 -0.000052572 19 1 0.000060693 0.000012532 -0.000039302 20 1 -0.000116380 -0.000054558 -0.000040845 21 1 -0.000000438 0.000101979 -0.000556920 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156141 RMS 0.000977132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004119032 RMS 0.000493507 Search for a saddle point. Step number 41 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04616 0.00022 0.00141 0.00550 0.00870 Eigenvalues --- 0.01443 0.01610 0.01800 0.02058 0.02118 Eigenvalues --- 0.02123 0.02134 0.02135 0.02139 0.02144 Eigenvalues --- 0.02217 0.02619 0.04990 0.05422 0.06547 Eigenvalues --- 0.07242 0.10361 0.13505 0.14369 0.15974 Eigenvalues --- 0.15998 0.15999 0.16001 0.16022 0.21220 Eigenvalues --- 0.22001 0.22002 0.22361 0.22514 0.23651 Eigenvalues --- 0.25040 0.25965 0.31362 0.34192 0.34207 Eigenvalues --- 0.35115 0.35137 0.35205 0.35205 0.35217 Eigenvalues --- 0.36134 0.36460 0.36475 0.41813 0.41881 Eigenvalues --- 0.45474 0.45831 0.45975 0.46353 0.66856 Eigenvalues --- 0.75574 0.87473 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 A16 1 0.65641 0.63586 0.23101 0.13969 -0.10403 A11 R7 A9 A14 A15 1 -0.10222 -0.10209 -0.09102 0.08620 -0.08541 RFO step: Lambda0=1.099484256D-05 Lambda=-9.60517284D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06075914 RMS(Int)= 0.00214327 Iteration 2 RMS(Cart)= 0.00401440 RMS(Int)= 0.00043563 Iteration 3 RMS(Cart)= 0.00001312 RMS(Int)= 0.00043557 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00043557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78388 0.00081 0.00000 0.00400 0.00400 2.78789 R2 2.86524 -0.00005 0.00000 -0.00051 -0.00051 2.86473 R3 2.07167 -0.00007 0.00000 -0.00051 -0.00051 2.07116 R4 2.06668 0.00020 0.00000 0.00015 0.00015 2.06683 R5 4.19347 -0.00055 0.00000 -0.01431 -0.01386 4.17961 R6 2.37435 -0.00034 0.00000 0.00019 0.00046 2.37481 R7 2.32657 0.00412 0.00000 0.00274 0.00262 2.32919 R8 2.01872 -0.00012 0.00000 0.00029 0.00029 2.01902 R9 4.06538 -0.00025 0.00000 0.01365 0.01315 4.07853 R10 2.02028 -0.00000 0.00000 -0.00027 -0.00027 2.02001 R11 2.22291 -0.00168 0.00000 -0.00328 -0.00337 2.21955 R12 2.64428 0.00006 0.00000 0.00021 0.00022 2.64449 R13 2.65000 -0.00011 0.00000 -0.00004 -0.00004 2.64996 R14 2.64193 -0.00017 0.00000 -0.00031 -0.00031 2.64163 R15 2.05517 0.00002 0.00000 0.00004 0.00004 2.05521 R16 2.63734 0.00013 0.00000 0.00018 0.00017 2.63751 R17 2.05350 -0.00001 0.00000 -0.00001 -0.00001 2.05349 R18 2.64349 -0.00011 0.00000 -0.00013 -0.00013 2.64336 R19 2.05336 -0.00001 0.00000 -0.00002 -0.00002 2.05333 R20 2.63538 0.00006 0.00000 0.00000 0.00000 2.63538 R21 2.05359 -0.00001 0.00000 -0.00004 -0.00004 2.05356 R22 2.05512 -0.00001 0.00000 -0.00002 -0.00002 2.05510 A1 1.99118 0.00028 0.00000 0.00157 0.00157 1.99275 A2 1.91402 -0.00011 0.00000 -0.00379 -0.00379 1.91023 A3 1.81274 0.00038 0.00000 0.00374 0.00374 1.81648 A4 1.93370 -0.00014 0.00000 -0.00080 -0.00080 1.93290 A5 1.93317 -0.00036 0.00000 0.00031 0.00030 1.93347 A6 1.87210 -0.00004 0.00000 -0.00095 -0.00094 1.87115 A7 2.45012 -0.00112 0.00000 -0.03231 -0.03433 2.41579 A8 2.10958 0.00059 0.00000 -0.00304 -0.00601 2.10356 A9 1.66864 0.00048 0.00000 0.00111 0.00007 1.66871 A10 1.77817 -0.00089 0.00000 0.00614 0.00655 1.78471 A11 1.62645 0.00038 0.00000 0.00737 0.00684 1.63329 A12 2.87670 0.00052 0.00000 -0.01534 -0.01574 2.86096 A13 1.84491 -0.00042 0.00000 -0.00718 -0.00734 1.83757 A14 2.77163 0.00024 0.00000 0.01225 0.01230 2.78393 A15 1.66592 0.00019 0.00000 -0.00551 -0.00546 1.66046 A16 1.71590 0.00026 0.00000 -0.00372 -0.00400 1.71191 A17 2.41415 0.00058 0.00000 0.00236 0.00323 2.41738 A18 2.10333 -0.00010 0.00000 0.00006 0.00006 2.10339 A19 2.10307 0.00004 0.00000 -0.00017 -0.00018 2.10289 A20 2.07674 0.00006 0.00000 0.00005 0.00005 2.07679 A21 2.10473 -0.00003 0.00000 -0.00002 -0.00002 2.10471 A22 2.08747 -0.00002 0.00000 -0.00016 -0.00016 2.08732 A23 2.09098 0.00005 0.00000 0.00017 0.00017 2.09115 A24 2.09507 0.00000 0.00000 -0.00009 -0.00009 2.09498 A25 2.09037 0.00002 0.00000 0.00020 0.00020 2.09058 A26 2.09774 -0.00002 0.00000 -0.00011 -0.00011 2.09763 A27 2.08978 0.00001 0.00000 0.00018 0.00018 2.08996 A28 2.09765 -0.00004 0.00000 -0.00024 -0.00024 2.09740 A29 2.09575 0.00003 0.00000 0.00007 0.00007 2.09582 A30 2.09613 -0.00001 0.00000 -0.00011 -0.00011 2.09602 A31 2.09524 0.00006 0.00000 0.00014 0.00014 2.09538 A32 2.09181 -0.00004 0.00000 -0.00003 -0.00003 2.09177 A33 2.10391 -0.00003 0.00000 -0.00001 -0.00001 2.10390 A34 2.08606 0.00007 0.00000 0.00019 0.00019 2.08625 A35 2.09321 -0.00004 0.00000 -0.00017 -0.00017 2.09304 D1 1.64818 -0.00003 0.00000 -0.13479 -0.13444 1.51373 D2 -1.04374 -0.00006 0.00000 -0.00191 -0.00226 -1.04600 D3 -2.45443 -0.00010 0.00000 -0.13769 -0.13734 -2.59177 D4 1.13684 -0.00012 0.00000 -0.00481 -0.00516 1.13168 D5 -0.45812 -0.00000 0.00000 -0.13853 -0.13819 -0.59631 D6 3.13315 -0.00002 0.00000 -0.00566 -0.00601 3.12714 D7 1.91217 -0.00019 0.00000 -0.02881 -0.02881 1.88337 D8 -1.21974 -0.00010 0.00000 -0.02244 -0.02244 -1.24218 D9 -0.25791 -0.00014 0.00000 -0.02430 -0.02430 -0.28221 D10 2.89336 -0.00005 0.00000 -0.01793 -0.01793 2.87543 D11 -2.33329 0.00024 0.00000 -0.02280 -0.02280 -2.35609 D12 0.81798 0.00032 0.00000 -0.01644 -0.01644 0.80155 D13 -2.82009 0.00001 0.00000 0.10243 0.10164 -2.71845 D14 0.35311 -0.00007 0.00000 0.11879 0.11880 0.47191 D15 -0.06278 0.00015 0.00000 -0.00968 -0.00983 -0.07261 D16 3.11043 0.00007 0.00000 0.00668 0.00733 3.11775 D17 2.94468 -0.00030 0.00000 -0.06911 -0.07037 2.87431 D18 0.08533 0.00009 0.00000 0.02207 0.02267 0.10800 D19 0.03455 -0.00016 0.00000 0.00197 0.00200 0.03655 D20 3.11154 0.00012 0.00000 -0.01842 -0.01850 3.09305 D21 3.05532 -0.00007 0.00000 -0.05393 -0.05377 3.00155 D22 -0.15087 0.00021 0.00000 -0.07432 -0.07427 -0.22514 D23 -0.00828 0.00018 0.00000 0.00610 0.00625 -0.00204 D24 -3.12643 0.00006 0.00000 0.01274 0.01267 -3.11375 D25 -0.06790 -0.00012 0.00000 -0.02109 -0.02166 -0.08956 D26 -3.13268 0.00009 0.00000 0.00676 0.00676 -3.12592 D27 0.01179 0.00008 0.00000 0.00702 0.00702 0.01881 D28 -0.00062 0.00000 0.00000 0.00049 0.00049 -0.00013 D29 -3.13934 -0.00001 0.00000 0.00075 0.00075 -3.13859 D30 3.12956 -0.00005 0.00000 -0.00574 -0.00574 3.12382 D31 -0.00781 -0.00010 0.00000 -0.00785 -0.00785 -0.01565 D32 -0.00250 0.00003 0.00000 0.00053 0.00053 -0.00197 D33 -3.13987 -0.00002 0.00000 -0.00158 -0.00158 -3.14144 D34 0.00407 -0.00006 0.00000 -0.00196 -0.00196 0.00211 D35 -3.13996 0.00002 0.00000 0.00094 0.00094 -3.13903 D36 -3.14040 -0.00006 0.00000 -0.00222 -0.00222 3.14056 D37 -0.00125 0.00003 0.00000 0.00068 0.00068 -0.00057 D38 -0.00439 0.00009 0.00000 0.00240 0.00240 -0.00199 D39 3.14108 0.00005 0.00000 0.00167 0.00167 -3.14044 D40 3.13966 0.00000 0.00000 -0.00051 -0.00051 3.13914 D41 0.00194 -0.00004 0.00000 -0.00124 -0.00124 0.00069 D42 0.00129 -0.00006 0.00000 -0.00139 -0.00139 -0.00010 D43 -3.13716 -0.00001 0.00000 0.00010 0.00010 -3.13706 D44 3.13901 -0.00002 0.00000 -0.00066 -0.00066 3.13836 D45 0.00056 0.00003 0.00000 0.00083 0.00083 0.00139 D46 0.00217 -0.00000 0.00000 -0.00008 -0.00008 0.00209 D47 3.13952 0.00005 0.00000 0.00204 0.00204 3.14156 D48 3.14063 -0.00005 0.00000 -0.00156 -0.00156 3.13907 D49 -0.00520 0.00000 0.00000 0.00055 0.00055 -0.00465 Item Value Threshold Converged? Maximum Force 0.004119 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.265659 0.001800 NO RMS Displacement 0.063429 0.001200 NO Predicted change in Energy=-4.811785D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099300 0.773664 -0.125827 2 7 0 0.310043 0.511598 1.310618 3 6 0 0.981006 -1.149071 2.608252 4 6 0 0.454212 -0.867872 3.686493 5 7 0 -0.689566 0.923441 3.310900 6 7 0 -0.428411 1.050599 2.172851 7 1 0 0.162303 -0.954744 4.711132 8 1 0 1.579330 -1.594097 1.843087 9 6 0 -1.270035 0.370405 -0.636132 10 6 0 -2.220491 1.343306 -0.965425 11 6 0 -3.490051 0.972985 -1.418383 12 6 0 -3.820747 -0.377199 -1.543506 13 6 0 -2.876675 -1.356169 -1.216382 14 6 0 -1.610058 -0.983725 -0.767128 15 1 0 -0.878237 -1.747151 -0.513544 16 1 0 -3.127352 -2.408860 -1.315928 17 1 0 -4.806547 -0.667581 -1.896388 18 1 0 -4.217174 1.739435 -1.672696 19 1 0 -1.966279 2.396452 -0.870184 20 1 0 0.296293 1.831018 -0.336613 21 1 0 0.883860 0.193566 -0.619973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.475286 0.000000 3 C 3.456806 2.211756 0.000000 4 C 4.165860 2.751091 1.232554 0.000000 5 N 3.529283 2.273755 2.753149 2.158263 0.000000 6 N 2.374678 1.256695 2.648505 2.598204 1.174533 7 H 5.136880 3.706140 2.264982 1.068944 2.492771 8 H 3.416636 2.515663 1.068418 2.278473 3.693286 9 C 1.515951 2.511259 4.231078 4.815750 4.027637 10 C 2.531965 3.503671 5.406727 5.803765 4.561466 11 C 3.820193 4.701175 6.380225 6.708631 5.496480 12 C 4.324472 5.098961 6.394506 6.772659 5.921251 13 C 3.818629 4.475427 5.436213 5.947388 5.520539 14 C 2.534085 3.199969 4.258420 4.910129 4.595095 15 H 2.731375 3.137120 3.682403 4.493202 4.668408 16 H 4.685731 5.219530 5.819352 6.342433 6.201174 17 H 5.411045 6.152629 7.349788 7.673608 6.826180 18 H 4.685879 5.559086 7.327418 7.572371 6.160040 19 H 2.730224 3.672903 5.775529 6.105562 4.613158 20 H 1.096008 2.110552 4.245232 4.847095 3.885868 21 H 1.093722 2.039017 3.497649 4.456108 4.296528 6 7 8 9 10 6 N 0.000000 7 H 3.288345 0.000000 8 H 3.336792 3.262272 0.000000 9 C 3.010213 5.692174 4.257308 0.000000 10 C 3.625742 6.571304 5.563696 1.399406 0.000000 11 C 4.719812 7.390994 6.551773 2.429710 1.397889 12 C 5.230473 7.437656 6.489274 2.808623 2.419738 13 C 4.824254 6.673226 5.410447 2.428793 2.789395 14 C 3.765400 5.757902 4.166289 1.402299 2.413924 15 H 3.904672 5.385895 3.408338 2.156983 3.399525 16 H 5.605685 7.018670 5.726785 3.411167 3.876080 17 H 6.219238 8.272318 7.457984 3.895199 3.405590 18 H 5.442191 8.197053 7.554642 3.410914 2.154969 19 H 3.665572 6.849267 5.988126 2.155087 1.087570 20 H 2.726107 5.766988 4.257779 2.162519 2.639596 21 H 3.202565 5.500903 3.121871 2.161203 3.328399 11 12 13 14 15 11 C 0.000000 12 C 1.395712 0.000000 13 C 2.417022 1.398808 0.000000 14 C 2.790560 2.420286 1.394584 0.000000 15 H 3.878073 3.405283 2.154206 1.087513 0.000000 16 H 3.402782 2.158757 1.086695 2.152759 2.477942 17 H 2.157106 1.086578 2.158927 3.404808 4.302249 18 H 1.086659 2.157310 3.404105 3.877204 4.964718 19 H 2.156075 3.403755 3.876962 3.400457 4.298892 20 H 4.030242 4.825228 4.582562 3.426703 3.770161 21 H 4.513985 4.828251 4.110840 2.761756 2.623489 16 17 18 19 20 16 H 0.000000 17 H 2.487706 0.000000 18 H 4.303876 2.488198 0.000000 19 H 4.963647 4.302152 2.478351 0.000000 20 H 5.536873 5.891932 4.707960 2.392414 0.000000 21 H 4.831853 5.895044 5.433092 3.610900 1.762605 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279949 0.675761 -1.421051 2 7 0 1.538039 0.449121 -0.684632 3 6 0 3.013487 -1.172036 -0.390070 4 6 0 3.516078 -0.874392 0.695287 5 7 0 2.459347 0.891186 1.346557 6 7 0 1.732902 0.996541 0.429658 7 1 0 4.133832 -0.942470 1.564992 8 1 0 2.803974 -1.625375 -1.334583 9 6 0 -0.964572 0.241243 -0.672406 10 6 0 -1.842349 1.192558 -0.140576 11 6 0 -2.980575 0.793708 0.566144 12 6 0 -3.249232 -0.563619 0.749173 13 6 0 -2.376982 -1.521142 0.220976 14 6 0 -1.243542 -1.120296 -0.485777 15 1 0 -0.567270 -1.867095 -0.895206 16 1 0 -2.583517 -2.579342 0.356853 17 1 0 -4.133885 -0.876179 1.297211 18 1 0 -3.654552 1.543582 0.971447 19 1 0 -1.636966 2.251167 -0.281906 20 1 0 0.210960 1.730870 -1.709528 21 1 0 0.401830 0.096198 -2.340551 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9565083 0.5276895 0.4996492 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 614.0452301491 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999887 -0.014772 0.000216 0.002780 Ang= -1.72 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9763248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1790 592. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1416 222. Error on total polarization charges = 0.00823 SCF Done: E(RB3LYP) = -512.451293763 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000343437 -0.000534832 0.000006857 2 7 -0.000299365 0.000633037 0.000594120 3 6 0.002406262 -0.000004263 -0.001818224 4 6 -0.002645526 0.000535716 0.001079973 5 7 -0.000031041 -0.000079261 0.000410300 6 7 0.000183802 -0.000277831 -0.000089256 7 1 0.000625603 0.000062071 0.000197414 8 1 -0.000570197 -0.000279314 -0.000213338 9 6 0.000080458 -0.000290227 -0.000060367 10 6 -0.000163199 0.000066723 -0.000043092 11 6 0.000148761 0.000148792 0.000089119 12 6 0.000076236 -0.000223958 -0.000025328 13 6 -0.000244778 0.000047456 -0.000098285 14 6 0.000139336 0.000193531 0.000128494 15 1 -0.000024998 -0.000036780 -0.000017756 16 1 0.000027015 -0.000008186 0.000003686 17 1 -0.000015367 0.000021074 0.000014272 18 1 0.000002711 -0.000016515 -0.000022750 19 1 0.000011474 0.000006515 0.000007973 20 1 -0.000001562 0.000036583 -0.000046293 21 1 -0.000049064 -0.000000333 -0.000097519 ------------------------------------------------------------------- Cartesian Forces: Max 0.002645526 RMS 0.000568690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002083111 RMS 0.000266803 Search for a saddle point. Step number 42 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04629 0.00034 0.00130 0.00583 0.00866 Eigenvalues --- 0.01451 0.01622 0.01806 0.02061 0.02118 Eigenvalues --- 0.02124 0.02134 0.02135 0.02139 0.02144 Eigenvalues --- 0.02224 0.02617 0.04993 0.05413 0.06547 Eigenvalues --- 0.07201 0.10368 0.13507 0.14281 0.15972 Eigenvalues --- 0.15998 0.15999 0.16001 0.16022 0.19927 Eigenvalues --- 0.22001 0.22002 0.22258 0.22517 0.23650 Eigenvalues --- 0.25034 0.25830 0.31361 0.34192 0.34207 Eigenvalues --- 0.35115 0.35137 0.35205 0.35205 0.35217 Eigenvalues --- 0.36146 0.36460 0.36475 0.41813 0.41881 Eigenvalues --- 0.45475 0.45831 0.45976 0.46353 0.66820 Eigenvalues --- 0.75613 0.87465 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 A16 1 0.64774 0.63816 0.23254 0.14044 -0.10583 A11 R7 A9 A14 A15 1 -0.10435 -0.10187 -0.09014 0.08898 -0.08545 RFO step: Lambda0=1.013430962D-05 Lambda=-3.98965925D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03933364 RMS(Int)= 0.00054641 Iteration 2 RMS(Cart)= 0.00101447 RMS(Int)= 0.00012157 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00012157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78789 0.00000 0.00000 0.00153 0.00153 2.78942 R2 2.86473 -0.00000 0.00000 -0.00068 -0.00068 2.86405 R3 2.07116 0.00004 0.00000 0.00024 0.00024 2.07139 R4 2.06683 0.00001 0.00000 -0.00029 -0.00029 2.06654 R5 4.17961 -0.00049 0.00000 0.01726 0.01738 4.19699 R6 2.37481 0.00009 0.00000 0.00001 0.00010 2.37490 R7 2.32919 0.00208 0.00000 0.00164 0.00160 2.33079 R8 2.01902 -0.00005 0.00000 -0.00012 -0.00012 2.01889 R9 4.07853 -0.00026 0.00000 0.01306 0.01292 4.09144 R10 2.02001 0.00001 0.00000 0.00021 0.00021 2.02022 R11 2.21955 0.00034 0.00000 -0.00146 -0.00148 2.21807 R12 2.64449 0.00009 0.00000 0.00041 0.00041 2.64490 R13 2.64996 -0.00010 0.00000 -0.00030 -0.00030 2.64966 R14 2.64163 -0.00012 0.00000 -0.00044 -0.00044 2.64119 R15 2.05521 0.00001 0.00000 0.00006 0.00006 2.05527 R16 2.63751 0.00012 0.00000 0.00038 0.00038 2.63789 R17 2.05349 -0.00001 0.00000 -0.00004 -0.00004 2.05345 R18 2.64336 -0.00013 0.00000 -0.00037 -0.00037 2.64299 R19 2.05333 0.00000 0.00000 0.00001 0.00001 2.05334 R20 2.63538 0.00015 0.00000 0.00044 0.00044 2.63582 R21 2.05356 0.00000 0.00000 -0.00001 -0.00001 2.05355 R22 2.05510 0.00000 0.00000 0.00012 0.00012 2.05522 A1 1.99275 0.00002 0.00000 0.00029 0.00029 1.99304 A2 1.91023 0.00002 0.00000 -0.00092 -0.00092 1.90931 A3 1.81648 0.00007 0.00000 0.00119 0.00119 1.81767 A4 1.93290 -0.00002 0.00000 -0.00004 -0.00004 1.93286 A5 1.93347 -0.00008 0.00000 -0.00056 -0.00056 1.93291 A6 1.87115 -0.00001 0.00000 0.00009 0.00009 1.87124 A7 2.41579 -0.00105 0.00000 -0.01996 -0.02047 2.39531 A8 2.10356 0.00065 0.00000 -0.00020 -0.00108 2.10248 A9 1.66871 0.00030 0.00000 -0.00352 -0.00383 1.66488 A10 1.78471 -0.00046 0.00000 -0.00281 -0.00268 1.78203 A11 1.63329 0.00006 0.00000 -0.00112 -0.00118 1.63211 A12 2.86096 0.00041 0.00000 0.00417 0.00409 2.86505 A13 1.83757 0.00014 0.00000 0.00170 0.00163 1.83920 A14 2.78393 -0.00033 0.00000 -0.00515 -0.00512 2.77881 A15 1.66046 0.00020 0.00000 0.00352 0.00355 1.66401 A16 1.71191 -0.00021 0.00000 -0.00402 -0.00410 1.70781 A17 2.41738 0.00022 0.00000 0.00748 0.00772 2.42510 A18 2.10339 -0.00012 0.00000 -0.00064 -0.00064 2.10275 A19 2.10289 0.00012 0.00000 0.00057 0.00056 2.10346 A20 2.07679 0.00000 0.00000 -0.00000 -0.00000 2.07679 A21 2.10471 -0.00001 0.00000 -0.00007 -0.00007 2.10464 A22 2.08732 -0.00001 0.00000 0.00006 0.00006 2.08737 A23 2.09115 0.00001 0.00000 0.00001 0.00001 2.09117 A24 2.09498 0.00002 0.00000 0.00007 0.00007 2.09505 A25 2.09058 0.00001 0.00000 0.00001 0.00001 2.09059 A26 2.09763 -0.00003 0.00000 -0.00008 -0.00008 2.09755 A27 2.08996 -0.00001 0.00000 0.00008 0.00008 2.09004 A28 2.09740 -0.00002 0.00000 -0.00011 -0.00011 2.09730 A29 2.09582 0.00003 0.00000 0.00003 0.00003 2.09584 A30 2.09602 -0.00001 0.00000 -0.00016 -0.00016 2.09587 A31 2.09538 0.00003 0.00000 0.00016 0.00016 2.09554 A32 2.09177 -0.00002 0.00000 -0.00001 -0.00001 2.09176 A33 2.10390 -0.00000 0.00000 0.00009 0.00009 2.10399 A34 2.08625 0.00005 0.00000 0.00040 0.00040 2.08665 A35 2.09304 -0.00005 0.00000 -0.00048 -0.00048 2.09255 D1 1.51373 -0.00004 0.00000 -0.04941 -0.04934 1.46440 D2 -1.04600 0.00002 0.00000 0.01797 0.01790 -1.02810 D3 -2.59177 -0.00004 0.00000 -0.04998 -0.04990 -2.64168 D4 1.13168 0.00002 0.00000 0.01741 0.01733 1.14901 D5 -0.59631 -0.00000 0.00000 -0.04969 -0.04961 -0.64592 D6 3.12714 0.00007 0.00000 0.01770 0.01762 -3.13842 D7 1.88337 0.00000 0.00000 -0.04919 -0.04919 1.83418 D8 -1.24218 0.00000 0.00000 -0.04389 -0.04389 -1.28607 D9 -0.28221 -0.00003 0.00000 -0.04815 -0.04815 -0.33035 D10 2.87543 -0.00002 0.00000 -0.04285 -0.04285 2.83258 D11 -2.35609 0.00005 0.00000 -0.04787 -0.04787 -2.40396 D12 0.80155 0.00005 0.00000 -0.04257 -0.04257 0.75898 D13 -2.71845 -0.00011 0.00000 0.04692 0.04673 -2.67172 D14 0.47191 -0.00020 0.00000 0.04520 0.04503 0.51694 D15 -0.07261 0.00002 0.00000 -0.00835 -0.00828 -0.08089 D16 3.11775 -0.00007 0.00000 -0.01007 -0.00998 3.10777 D17 2.87431 -0.00037 0.00000 -0.03387 -0.03425 2.84007 D18 0.10800 0.00014 0.00000 0.01521 0.01535 0.12335 D19 0.03655 -0.00005 0.00000 0.00355 0.00350 0.04005 D20 3.09305 0.00018 0.00000 0.00629 0.00628 3.09933 D21 3.00155 0.00002 0.00000 0.00725 0.00722 3.00877 D22 -0.22514 0.00025 0.00000 0.00999 0.01000 -0.21514 D23 -0.00204 0.00010 0.00000 0.00113 0.00116 -0.00088 D24 -3.11375 0.00004 0.00000 0.00059 0.00059 -3.11316 D25 -0.08956 -0.00014 0.00000 -0.01345 -0.01361 -0.10318 D26 -3.12592 -0.00002 0.00000 0.00450 0.00450 -3.12142 D27 0.01881 -0.00001 0.00000 0.00589 0.00588 0.02469 D28 -0.00013 -0.00002 0.00000 -0.00072 -0.00072 -0.00085 D29 -3.13859 -0.00001 0.00000 0.00067 0.00067 -3.13792 D30 3.12382 0.00002 0.00000 -0.00396 -0.00396 3.11986 D31 -0.01565 -0.00000 0.00000 -0.00651 -0.00651 -0.02216 D32 -0.00197 0.00002 0.00000 0.00127 0.00127 -0.00070 D33 -3.14144 0.00000 0.00000 -0.00128 -0.00128 3.14046 D34 0.00211 0.00000 0.00000 -0.00019 -0.00019 0.00192 D35 -3.13903 0.00001 0.00000 0.00173 0.00173 -3.13729 D36 3.14056 -0.00001 0.00000 -0.00158 -0.00158 3.13898 D37 -0.00057 0.00000 0.00000 0.00035 0.00035 -0.00023 D38 -0.00199 0.00001 0.00000 0.00056 0.00056 -0.00143 D39 -3.14044 -0.00000 0.00000 0.00045 0.00045 -3.13999 D40 3.13914 -0.00000 0.00000 -0.00138 -0.00138 3.13777 D41 0.00069 -0.00002 0.00000 -0.00149 -0.00149 -0.00079 D42 -0.00010 -0.00001 0.00000 -0.00001 -0.00001 -0.00010 D43 -3.13706 -0.00000 0.00000 0.00042 0.00042 -3.13664 D44 3.13836 0.00001 0.00000 0.00011 0.00011 3.13846 D45 0.00139 0.00001 0.00000 0.00053 0.00053 0.00192 D46 0.00209 -0.00001 0.00000 -0.00092 -0.00092 0.00117 D47 3.14156 0.00001 0.00000 0.00164 0.00164 -3.13998 D48 3.13907 -0.00001 0.00000 -0.00135 -0.00135 3.13773 D49 -0.00465 0.00001 0.00000 0.00122 0.00122 -0.00343 Item Value Threshold Converged? Maximum Force 0.002083 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.150786 0.001800 NO RMS Displacement 0.040046 0.001200 NO Predicted change in Energy=-1.592385D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120374 0.770710 -0.144006 2 7 0 0.334895 0.537674 1.297705 3 6 0 0.937342 -1.154356 2.604120 4 6 0 0.398456 -0.859808 3.673757 5 7 0 -0.694997 0.967316 3.281799 6 7 0 -0.409768 1.085042 2.149335 7 1 0 0.089307 -0.943942 4.693674 8 1 0 1.534133 -1.613141 1.846006 9 6 0 -1.252930 0.365726 -0.641040 10 6 0 -2.217705 1.337175 -0.931616 11 6 0 -3.492663 0.965356 -1.367135 12 6 0 -3.814756 -0.384944 -1.513815 13 6 0 -2.856849 -1.362269 -1.225095 14 6 0 -1.584712 -0.988160 -0.792401 15 1 0 -0.841730 -1.750670 -0.570192 16 1 0 -3.100612 -2.414803 -1.341915 17 1 0 -4.804832 -0.676320 -1.853680 18 1 0 -4.230383 1.730587 -1.592903 19 1 0 -1.969859 2.390362 -0.820931 20 1 0 0.322952 1.822502 -0.376829 21 1 0 0.899058 0.175963 -0.629614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.476095 0.000000 3 C 3.453334 2.220952 0.000000 4 C 4.160677 2.757284 1.233402 0.000000 5 N 3.526985 2.276378 2.761390 2.165099 0.000000 6 N 2.374714 1.256745 2.652629 2.599910 1.173750 7 H 5.132655 3.713234 2.264878 1.069057 2.502285 8 H 3.411980 2.522857 1.068353 2.279900 3.699902 9 C 1.515592 2.511869 4.199882 4.779800 4.007726 10 C 2.531368 3.482074 5.353828 5.734151 4.495364 11 C 3.819420 4.683427 6.315774 6.624396 5.425821 12 C 4.324021 5.096613 6.334968 6.699817 5.878725 13 C 3.818666 4.490159 5.394627 5.903239 5.514768 14 C 2.534040 3.222049 4.233761 4.888353 4.605929 15 H 2.732149 3.179624 3.687404 4.510300 4.716653 16 H 4.685855 5.242845 5.784893 6.310186 6.213247 17 H 5.410595 6.149943 7.285126 7.593447 6.779781 18 H 4.685056 5.533572 7.255569 7.474892 6.069947 19 H 2.729574 3.637714 5.722571 6.031147 4.525784 20 H 1.096135 2.110685 4.257373 4.858779 3.892701 21 H 1.093567 2.040509 3.496892 4.454484 4.297255 6 7 8 9 10 6 N 0.000000 7 H 3.292342 0.000000 8 H 3.339304 3.262600 0.000000 9 C 3.002421 5.654733 4.227178 0.000000 10 C 3.581126 6.493819 5.522303 1.399621 0.000000 11 C 4.678048 7.294473 6.499354 2.429645 1.397657 12 C 5.212818 7.354393 6.434864 2.808593 2.419756 13 C 4.833665 6.624701 5.364263 2.428918 2.789558 14 C 3.785825 5.735966 4.132673 1.402140 2.413968 15 H 3.952681 5.406101 3.391409 2.157136 3.399812 16 H 5.628355 6.983362 5.682109 3.411231 3.876236 17 H 6.200251 8.178757 7.399175 3.895172 3.405524 18 H 5.386852 8.082938 7.499084 3.410882 2.154750 19 H 3.600031 6.765250 5.951348 2.155342 1.087604 20 H 2.731708 5.780814 4.267505 2.162270 2.645424 21 H 3.203437 5.499753 3.119761 2.160369 3.339735 11 12 13 14 15 11 C 0.000000 12 C 1.395911 0.000000 13 C 2.417080 1.398610 0.000000 14 C 2.790488 2.420207 1.394816 0.000000 15 H 3.878061 3.405072 2.154171 1.087575 0.000000 16 H 3.402912 2.158675 1.086690 2.152958 2.477736 17 H 2.157223 1.086582 2.158770 3.404810 4.302063 18 H 1.086637 2.157422 3.404062 3.877108 4.964681 19 H 2.155902 3.403829 3.877156 3.400524 4.299266 20 H 4.034146 4.825576 4.579679 3.422238 3.763169 21 H 4.522643 4.828713 4.102145 2.747872 2.597266 16 17 18 19 20 16 H 0.000000 17 H 2.487688 0.000000 18 H 4.303909 2.488212 0.000000 19 H 4.963833 4.302114 2.478147 0.000000 20 H 5.532354 5.892315 4.713825 2.403471 0.000000 21 H 4.818382 5.895684 5.445728 3.629167 1.762638 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.285276 0.644833 -1.454913 2 7 0 1.547229 0.448178 -0.714874 3 6 0 2.974643 -1.210905 -0.337299 4 6 0 3.464531 -0.888662 0.747805 5 7 0 2.439162 0.929266 1.323485 6 7 0 1.733519 1.017882 0.389726 7 1 0 4.066872 -0.946521 1.629122 8 1 0 2.766839 -1.689500 -1.269577 9 6 0 -0.954934 0.229048 -0.689393 10 6 0 -1.804420 1.193992 -0.136044 11 6 0 -2.935703 0.812803 0.590826 12 6 0 -3.226181 -0.540388 0.772659 13 6 0 -2.382333 -1.511245 0.223598 14 6 0 -1.255063 -1.127835 -0.502881 15 1 0 -0.601813 -1.885370 -0.929759 16 1 0 -2.606116 -2.566104 0.358087 17 1 0 -4.105928 -0.839082 1.336119 18 1 0 -3.588480 1.572962 1.011327 19 1 0 -1.582870 2.249344 -0.277568 20 1 0 0.210893 1.690132 -1.776357 21 1 0 0.406336 0.037008 -2.355903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9180349 0.5349402 0.5063028 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 614.6407131893 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999956 0.008969 0.000305 0.002700 Ang= 1.07 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9937200. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1507 204. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1433 226. Error on total polarization charges = 0.00821 SCF Done: E(RB3LYP) = -512.451312320 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000176228 -0.000279678 -0.000098787 2 7 -0.000497654 0.000593588 0.000543038 3 6 0.001151977 0.000533284 0.000513625 4 6 -0.001069198 -0.000728665 -0.000766495 5 7 -0.000187510 0.000219479 -0.000040232 6 7 0.000581790 -0.000527188 -0.000168245 7 1 0.000436398 0.000336333 0.000138149 8 1 -0.000535012 -0.000100593 -0.000316692 9 6 -0.000055611 -0.000259100 0.000219664 10 6 -0.000157878 0.000056160 -0.000148364 11 6 0.000130352 0.000131074 -0.000010380 12 6 0.000039650 -0.000193925 0.000034271 13 6 -0.000183042 0.000066973 -0.000095397 14 6 0.000155962 0.000112929 -0.000023000 15 1 -0.000035013 0.000024228 0.000039411 16 1 0.000022594 -0.000004479 0.000017149 17 1 -0.000006110 0.000025261 -0.000001918 18 1 -0.000026746 -0.000015642 0.000011987 19 1 -0.000002383 -0.000001990 0.000029361 20 1 0.000016822 0.000004108 0.000036653 21 1 0.000044385 0.000007842 0.000086201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001151977 RMS 0.000332037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000653073 RMS 0.000132827 Search for a saddle point. Step number 43 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04634 0.00045 0.00162 0.00551 0.00874 Eigenvalues --- 0.01460 0.01629 0.01806 0.02063 0.02118 Eigenvalues --- 0.02125 0.02134 0.02135 0.02139 0.02144 Eigenvalues --- 0.02228 0.02621 0.04999 0.05403 0.06549 Eigenvalues --- 0.07200 0.10371 0.13512 0.14304 0.15972 Eigenvalues --- 0.15998 0.16000 0.16001 0.16021 0.19209 Eigenvalues --- 0.22001 0.22002 0.22206 0.22519 0.23648 Eigenvalues --- 0.25030 0.25751 0.31362 0.34192 0.34207 Eigenvalues --- 0.35115 0.35137 0.35205 0.35205 0.35218 Eigenvalues --- 0.36158 0.36460 0.36475 0.41813 0.41880 Eigenvalues --- 0.45476 0.45831 0.45976 0.46353 0.66805 Eigenvalues --- 0.75622 0.87488 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 A16 1 0.64774 0.63796 0.23304 0.14100 -0.10592 A11 R7 A9 A14 A15 1 -0.10478 -0.10192 -0.09009 0.08878 -0.08534 RFO step: Lambda0=1.795189439D-07 Lambda=-2.31083496D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03541064 RMS(Int)= 0.00043603 Iteration 2 RMS(Cart)= 0.00077981 RMS(Int)= 0.00007931 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00007931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78942 -0.00016 0.00000 0.00004 0.00004 2.78945 R2 2.86405 0.00010 0.00000 0.00010 0.00010 2.86415 R3 2.07139 -0.00000 0.00000 0.00005 0.00005 2.07144 R4 2.06654 -0.00001 0.00000 -0.00039 -0.00039 2.06615 R5 4.19699 -0.00031 0.00000 -0.00379 -0.00372 4.19327 R6 2.37490 -0.00065 0.00000 -0.00107 -0.00102 2.37388 R7 2.33079 -0.00023 0.00000 0.00004 0.00001 2.33080 R8 2.01889 -0.00003 0.00000 -0.00005 -0.00005 2.01885 R9 4.09144 0.00009 0.00000 0.00830 0.00822 4.09966 R10 2.02022 -0.00002 0.00000 -0.00007 -0.00007 2.02016 R11 2.21807 -0.00012 0.00000 -0.00035 -0.00035 2.21771 R12 2.64490 0.00014 0.00000 0.00081 0.00081 2.64571 R13 2.64966 -0.00012 0.00000 -0.00054 -0.00054 2.64912 R14 2.64119 -0.00008 0.00000 -0.00051 -0.00051 2.64068 R15 2.05527 0.00000 0.00000 0.00004 0.00004 2.05531 R16 2.63789 0.00009 0.00000 0.00051 0.00051 2.63840 R17 2.05345 0.00000 0.00000 0.00001 0.00001 2.05346 R18 2.64299 -0.00010 0.00000 -0.00056 -0.00056 2.64243 R19 2.05334 -0.00000 0.00000 -0.00000 -0.00000 2.05334 R20 2.63582 0.00011 0.00000 0.00062 0.00062 2.63644 R21 2.05355 -0.00000 0.00000 -0.00002 -0.00002 2.05352 R22 2.05522 -0.00003 0.00000 -0.00011 -0.00011 2.05511 A1 1.99304 0.00003 0.00000 -0.00002 -0.00002 1.99302 A2 1.90931 -0.00001 0.00000 -0.00115 -0.00115 1.90816 A3 1.81767 -0.00011 0.00000 -0.00170 -0.00170 1.81597 A4 1.93286 0.00002 0.00000 0.00111 0.00111 1.93397 A5 1.93291 0.00006 0.00000 0.00094 0.00094 1.93385 A6 1.87124 0.00001 0.00000 0.00070 0.00070 1.87194 A7 2.39531 -0.00060 0.00000 -0.02196 -0.02221 2.37310 A8 2.10248 0.00038 0.00000 0.00106 0.00050 2.10299 A9 1.66488 0.00015 0.00000 0.00075 0.00054 1.66542 A10 1.78203 -0.00017 0.00000 -0.00027 -0.00019 1.78184 A11 1.63211 -0.00025 0.00000 -0.00075 -0.00078 1.63133 A12 2.86505 0.00042 0.00000 0.00084 0.00079 2.86584 A13 1.83920 0.00009 0.00000 0.00012 0.00008 1.83927 A14 2.77881 0.00004 0.00000 0.00017 0.00020 2.77901 A15 1.66401 -0.00013 0.00000 -0.00012 -0.00010 1.66391 A16 1.70781 -0.00026 0.00000 -0.00500 -0.00505 1.70275 A17 2.42510 0.00017 0.00000 0.00318 0.00333 2.42843 A18 2.10275 0.00000 0.00000 -0.00013 -0.00013 2.10261 A19 2.10346 0.00002 0.00000 0.00033 0.00033 2.10379 A20 2.07679 -0.00002 0.00000 -0.00020 -0.00020 2.07659 A21 2.10464 0.00001 0.00000 0.00008 0.00008 2.10471 A22 2.08737 -0.00001 0.00000 -0.00012 -0.00012 2.08725 A23 2.09117 0.00000 0.00000 0.00004 0.00004 2.09121 A24 2.09505 -0.00000 0.00000 -0.00002 -0.00002 2.09503 A25 2.09059 0.00003 0.00000 0.00033 0.00033 2.09092 A26 2.09755 -0.00003 0.00000 -0.00031 -0.00031 2.09724 A27 2.09004 -0.00001 0.00000 0.00004 0.00004 2.09008 A28 2.09730 -0.00002 0.00000 -0.00034 -0.00034 2.09695 A29 2.09584 0.00003 0.00000 0.00030 0.00030 2.09614 A30 2.09587 0.00001 0.00000 -0.00004 -0.00004 2.09583 A31 2.09554 0.00002 0.00000 0.00028 0.00028 2.09582 A32 2.09176 -0.00003 0.00000 -0.00024 -0.00024 2.09153 A33 2.10399 0.00001 0.00000 0.00014 0.00014 2.10413 A34 2.08665 -0.00001 0.00000 0.00007 0.00007 2.08671 A35 2.09255 -0.00000 0.00000 -0.00021 -0.00021 2.09234 D1 1.46440 -0.00003 0.00000 -0.04175 -0.04169 1.42270 D2 -1.02810 0.00001 0.00000 0.00611 0.00606 -1.02204 D3 -2.64168 0.00000 0.00000 -0.04120 -0.04115 -2.68282 D4 1.14901 0.00005 0.00000 0.00666 0.00660 1.15561 D5 -0.64592 -0.00005 0.00000 -0.04175 -0.04170 -0.68762 D6 -3.13842 -0.00001 0.00000 0.00611 0.00605 -3.13237 D7 1.83418 0.00008 0.00000 -0.04252 -0.04252 1.79166 D8 -1.28607 0.00003 0.00000 -0.04236 -0.04236 -1.32842 D9 -0.33035 0.00006 0.00000 -0.04186 -0.04186 -0.37221 D10 2.83258 0.00001 0.00000 -0.04169 -0.04169 2.79089 D11 -2.40396 -0.00000 0.00000 -0.04404 -0.04405 -2.44801 D12 0.75898 -0.00005 0.00000 -0.04388 -0.04388 0.71510 D13 -2.67172 -0.00006 0.00000 0.02905 0.02891 -2.64282 D14 0.51694 -0.00015 0.00000 0.03001 0.02987 0.54681 D15 -0.08089 0.00003 0.00000 -0.00934 -0.00932 -0.09022 D16 3.10777 -0.00006 0.00000 -0.00838 -0.00836 3.09941 D17 2.84007 -0.00026 0.00000 -0.02639 -0.02672 2.81335 D18 0.12335 0.00006 0.00000 0.01293 0.01304 0.13638 D19 0.04005 -0.00005 0.00000 0.00531 0.00528 0.04533 D20 3.09933 0.00017 0.00000 0.01155 0.01155 3.11088 D21 3.00877 0.00001 0.00000 0.00123 0.00119 3.00996 D22 -0.21514 0.00023 0.00000 0.00746 0.00747 -0.20768 D23 -0.00088 0.00006 0.00000 -0.00163 -0.00157 -0.00245 D24 -3.11316 -0.00002 0.00000 -0.00386 -0.00382 -3.11698 D25 -0.10318 -0.00008 0.00000 -0.00999 -0.01010 -0.11328 D26 -3.12142 -0.00004 0.00000 0.00142 0.00142 -3.12000 D27 0.02469 -0.00005 0.00000 0.00146 0.00146 0.02615 D28 -0.00085 0.00001 0.00000 0.00126 0.00126 0.00042 D29 -3.13792 -0.00000 0.00000 0.00130 0.00130 -3.13662 D30 3.11986 0.00004 0.00000 -0.00137 -0.00137 3.11849 D31 -0.02216 0.00005 0.00000 -0.00132 -0.00132 -0.02348 D32 -0.00070 -0.00001 0.00000 -0.00121 -0.00121 -0.00191 D33 3.14046 0.00001 0.00000 -0.00116 -0.00116 3.13930 D34 0.00192 0.00000 0.00000 -0.00030 -0.00030 0.00162 D35 -3.13729 -0.00001 0.00000 -0.00022 -0.00022 -3.13751 D36 3.13898 0.00001 0.00000 -0.00034 -0.00034 3.13864 D37 -0.00023 -0.00001 0.00000 -0.00026 -0.00026 -0.00049 D38 -0.00143 -0.00001 0.00000 -0.00073 -0.00073 -0.00216 D39 -3.13999 -0.00001 0.00000 -0.00010 -0.00010 -3.14010 D40 3.13777 0.00001 0.00000 -0.00081 -0.00081 3.13696 D41 -0.00079 0.00001 0.00000 -0.00018 -0.00018 -0.00098 D42 -0.00010 0.00001 0.00000 0.00079 0.00079 0.00068 D43 -3.13664 -0.00000 0.00000 0.00032 0.00032 -3.13632 D44 3.13846 0.00001 0.00000 0.00016 0.00016 3.13862 D45 0.00192 -0.00001 0.00000 -0.00031 -0.00031 0.00162 D46 0.00117 0.00000 0.00000 0.00019 0.00019 0.00137 D47 -3.13998 -0.00002 0.00000 0.00014 0.00014 -3.13984 D48 3.13773 0.00001 0.00000 0.00065 0.00065 3.13838 D49 -0.00343 -0.00001 0.00000 0.00060 0.00060 -0.00283 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.131942 0.001800 NO RMS Displacement 0.035926 0.001200 NO Predicted change in Energy=-1.161256D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137470 0.765850 -0.154987 2 7 0 0.353969 0.558003 1.290295 3 6 0 0.890367 -1.156561 2.592766 4 6 0 0.352141 -0.849258 3.659148 5 7 0 -0.689849 1.011780 3.262542 6 7 0 -0.388888 1.119647 2.133365 7 1 0 0.035406 -0.925484 4.677321 8 1 0 1.479141 -1.629864 1.837348 9 6 0 -1.239408 0.359969 -0.641453 10 6 0 -2.215752 1.329750 -0.899159 11 6 0 -3.494009 0.956854 -1.323075 12 6 0 -3.808343 -0.393011 -1.491543 13 6 0 -2.839068 -1.368214 -1.237067 14 6 0 -1.563173 -0.992815 -0.815645 15 1 0 -0.811327 -1.753887 -0.620229 16 1 0 -3.076441 -2.420134 -1.371171 17 1 0 -4.801299 -0.684911 -1.822433 18 1 0 -4.240812 1.720448 -1.523083 19 1 0 -1.973896 2.382458 -0.771740 20 1 0 0.346530 1.812103 -0.406410 21 1 0 0.911965 0.157276 -0.629568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.476114 0.000000 3 C 3.436956 2.218983 0.000000 4 C 4.147564 2.755332 1.233407 0.000000 5 N 3.524832 2.277109 2.765390 2.169448 0.000000 6 N 2.374612 1.256204 2.651163 2.598793 1.173564 7 H 5.120765 3.711356 2.264890 1.069022 2.506110 8 H 3.392481 2.520326 1.068329 2.280007 3.703239 9 C 1.515645 2.511915 4.158843 4.742408 3.996004 10 C 2.531685 3.463057 5.293700 5.667479 4.444011 11 C 3.819496 4.668588 6.246846 6.548088 5.375333 12 C 4.324208 5.095870 6.272357 6.636822 5.856600 13 C 3.819018 4.504814 5.349869 5.867371 5.525395 14 C 2.534079 3.242754 4.202849 4.869580 4.627386 15 H 2.732351 3.217585 3.684549 4.526044 4.768603 16 H 4.686024 5.265018 5.748477 6.287045 6.240605 17 H 5.410778 6.149041 7.218830 7.525469 6.755720 18 H 4.685327 5.511658 7.179581 7.386076 6.001145 19 H 2.729775 3.605492 5.661144 5.957114 4.450052 20 H 1.096159 2.109889 4.254854 4.859181 3.895614 21 H 1.093358 2.039072 3.479952 4.440675 4.294706 6 7 8 9 10 6 N 0.000000 7 H 3.291550 0.000000 8 H 3.337210 3.262816 0.000000 9 C 3.000019 5.618443 4.182631 0.000000 10 C 3.546516 6.422688 5.468091 1.400049 0.000000 11 C 4.649221 7.211430 6.435185 2.429837 1.397389 12 C 5.207760 7.287854 6.369365 2.808747 2.419745 13 C 4.853107 6.590796 5.307298 2.429050 2.789572 14 C 3.812886 5.721247 4.086549 1.401852 2.413947 15 H 4.002241 5.428374 3.361742 2.156870 3.399857 16 H 5.659927 6.964326 5.627829 3.411181 3.876237 17 H 6.194687 8.105455 7.330135 3.895325 3.405341 18 H 5.344893 7.983233 7.432022 3.411246 2.154714 19 H 3.542115 6.683714 5.901655 2.155669 1.087623 20 H 2.733276 5.782344 4.261971 2.163131 2.653443 21 H 3.201902 5.486692 3.098585 2.160933 3.351118 11 12 13 14 15 11 C 0.000000 12 C 1.396181 0.000000 13 C 2.417083 1.398312 0.000000 14 C 2.790487 2.420205 1.395144 0.000000 15 H 3.878001 3.404890 2.154290 1.087516 0.000000 16 H 3.403047 2.158565 1.086677 2.153098 2.477608 17 H 2.157257 1.086580 2.158683 3.404980 4.302079 18 H 1.086643 2.157482 3.403898 3.877113 4.964626 19 H 2.155704 3.403900 3.877188 3.400454 4.299287 20 H 4.039983 4.827319 4.577384 3.417895 3.755348 21 H 4.531323 4.829817 4.094682 2.735625 2.573396 16 17 18 19 20 16 H 0.000000 17 H 2.487926 0.000000 18 H 4.303865 2.487872 0.000000 19 H 4.963850 4.301966 2.478241 0.000000 20 H 5.528049 5.894094 4.722188 2.417261 0.000000 21 H 4.806288 5.896914 5.458295 3.646895 1.762943 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.293322 0.603967 -1.484022 2 7 0 1.557108 0.435270 -0.740181 3 6 0 2.925105 -1.250384 -0.280790 4 6 0 3.415498 -0.899317 0.795110 5 7 0 2.434889 0.971121 1.291466 6 7 0 1.742729 1.038202 0.346127 7 1 0 4.010975 -0.937793 1.682090 8 1 0 2.710316 -1.759030 -1.195378 9 6 0 -0.944713 0.213635 -0.701661 10 6 0 -1.767112 1.196207 -0.137437 11 6 0 -2.894924 0.838582 0.606095 12 6 0 -3.209812 -0.508595 0.793923 13 6 0 -2.394307 -1.496530 0.233377 14 6 0 -1.269943 -1.136427 -0.509966 15 1 0 -0.638866 -1.907431 -0.945840 16 1 0 -2.637139 -2.546607 0.372076 17 1 0 -4.087120 -0.788680 1.370586 18 1 0 -3.526442 1.611858 1.035075 19 1 0 -1.526687 2.246772 -0.283842 20 1 0 0.218099 1.637335 -1.841872 21 1 0 0.415090 -0.035405 -2.362548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8895358 0.5413794 0.5118872 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 615.3124912333 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999930 0.011318 0.000103 0.003499 Ang= 1.36 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9915372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1799. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1792 583. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1799. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 1744 351. Error on total polarization charges = 0.00821 SCF Done: E(RB3LYP) = -512.451325304 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000034510 -0.000233166 -0.000080387 2 7 -0.000296430 0.000182381 0.000378896 3 6 0.001082611 0.000801985 0.000573442 4 6 -0.000914344 -0.000865434 -0.000557953 5 7 -0.000069839 0.000102496 -0.000406141 6 7 0.000283683 -0.000095209 0.000325002 7 1 0.000349347 0.000264295 0.000134534 8 1 -0.000504278 -0.000179710 -0.000273303 9 6 0.000008911 -0.000071350 0.000010923 10 6 -0.000016017 0.000029258 -0.000070024 11 6 0.000070057 0.000047009 0.000029754 12 6 0.000022549 -0.000081884 -0.000009314 13 6 -0.000059759 0.000030428 -0.000015958 14 6 0.000017935 0.000043901 0.000038266 15 1 -0.000004949 -0.000003661 0.000036441 16 1 0.000013498 -0.000002829 -0.000006137 17 1 0.000003085 0.000002046 -0.000007418 18 1 0.000001611 -0.000003857 0.000009893 19 1 -0.000000370 -0.000000644 0.000018092 20 1 -0.000024667 0.000000616 0.000024688 21 1 0.000002857 0.000033327 -0.000153295 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082611 RMS 0.000292143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371303 RMS 0.000084787 Search for a saddle point. Step number 44 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04636 0.00062 0.00144 0.00546 0.00883 Eigenvalues --- 0.01459 0.01631 0.01803 0.02064 0.02118 Eigenvalues --- 0.02125 0.02134 0.02135 0.02139 0.02144 Eigenvalues --- 0.02229 0.02620 0.04999 0.05381 0.06549 Eigenvalues --- 0.07199 0.10372 0.13512 0.14286 0.15972 Eigenvalues --- 0.15998 0.16000 0.16001 0.16021 0.18733 Eigenvalues --- 0.22001 0.22002 0.22164 0.22517 0.23647 Eigenvalues --- 0.25029 0.25674 0.31361 0.34192 0.34207 Eigenvalues --- 0.35115 0.35137 0.35205 0.35205 0.35218 Eigenvalues --- 0.36158 0.36460 0.36475 0.41813 0.41880 Eigenvalues --- 0.45476 0.45831 0.45976 0.46353 0.66783 Eigenvalues --- 0.75618 0.87477 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 A16 1 -0.64750 -0.63911 -0.23367 -0.14132 0.10634 A11 R7 A9 A14 A15 1 0.10484 0.10201 0.08987 -0.08877 0.08528 RFO step: Lambda0=3.300661231D-07 Lambda=-7.79513642D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01154041 RMS(Int)= 0.00003802 Iteration 2 RMS(Cart)= 0.00005876 RMS(Int)= 0.00000588 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78945 0.00013 0.00000 0.00069 0.00069 2.79014 R2 2.86415 -0.00006 0.00000 -0.00042 -0.00042 2.86374 R3 2.07144 -0.00001 0.00000 0.00002 0.00002 2.07146 R4 2.06615 0.00005 0.00000 0.00010 0.00010 2.06625 R5 4.19327 -0.00019 0.00000 -0.00170 -0.00170 4.19157 R6 2.37388 -0.00025 0.00000 -0.00032 -0.00031 2.37357 R7 2.33080 -0.00023 0.00000 0.00013 0.00013 2.33093 R8 2.01885 -0.00001 0.00000 -0.00002 -0.00002 2.01883 R9 4.09966 0.00012 0.00000 -0.00099 -0.00100 4.09866 R10 2.02016 0.00001 0.00000 0.00009 0.00009 2.02025 R11 2.21771 -0.00037 0.00000 -0.00033 -0.00033 2.21738 R12 2.64571 -0.00001 0.00000 0.00013 0.00013 2.64584 R13 2.64912 -0.00005 0.00000 -0.00025 -0.00025 2.64887 R14 2.64068 -0.00006 0.00000 -0.00027 -0.00027 2.64041 R15 2.05531 0.00000 0.00000 0.00002 0.00002 2.05533 R16 2.63840 0.00005 0.00000 0.00024 0.00024 2.63864 R17 2.05346 -0.00001 0.00000 -0.00002 -0.00002 2.05343 R18 2.64243 -0.00005 0.00000 -0.00022 -0.00022 2.64221 R19 2.05334 -0.00000 0.00000 -0.00001 -0.00001 2.05333 R20 2.63644 0.00001 0.00000 0.00016 0.00016 2.63660 R21 2.05352 -0.00000 0.00000 -0.00001 -0.00001 2.05351 R22 2.05511 0.00001 0.00000 0.00003 0.00003 2.05514 A1 1.99302 0.00002 0.00000 0.00019 0.00019 1.99321 A2 1.90816 -0.00002 0.00000 -0.00049 -0.00049 1.90767 A3 1.81597 0.00010 0.00000 0.00139 0.00139 1.81736 A4 1.93397 -0.00001 0.00000 -0.00029 -0.00029 1.93368 A5 1.93385 -0.00007 0.00000 -0.00050 -0.00050 1.93336 A6 1.87194 -0.00002 0.00000 -0.00025 -0.00025 1.87169 A7 2.37310 -0.00029 0.00000 -0.00672 -0.00673 2.36637 A8 2.10299 0.00021 0.00000 0.00104 0.00101 2.10399 A9 1.66542 0.00006 0.00000 0.00030 0.00029 1.66571 A10 1.78184 -0.00001 0.00000 -0.00044 -0.00044 1.78140 A11 1.63133 -0.00023 0.00000 -0.00146 -0.00147 1.62986 A12 2.86584 0.00025 0.00000 0.00240 0.00239 2.86823 A13 1.83927 -0.00006 0.00000 0.00055 0.00054 1.83982 A14 2.77901 0.00010 0.00000 -0.00139 -0.00140 2.77761 A15 1.66391 -0.00004 0.00000 0.00110 0.00110 1.66501 A16 1.70275 -0.00004 0.00000 -0.00059 -0.00059 1.70216 A17 2.42843 0.00006 0.00000 0.00024 0.00025 2.42868 A18 2.10261 -0.00005 0.00000 -0.00036 -0.00036 2.10225 A19 2.10379 0.00002 0.00000 0.00021 0.00021 2.10400 A20 2.07659 0.00003 0.00000 0.00013 0.00013 2.07672 A21 2.10471 -0.00002 0.00000 -0.00013 -0.00013 2.10459 A22 2.08725 0.00000 0.00000 -0.00000 -0.00000 2.08725 A23 2.09121 0.00002 0.00000 0.00013 0.00013 2.09134 A24 2.09503 0.00001 0.00000 0.00005 0.00005 2.09508 A25 2.09092 -0.00001 0.00000 -0.00001 -0.00001 2.09091 A26 2.09724 -0.00000 0.00000 -0.00004 -0.00004 2.09720 A27 2.09008 -0.00000 0.00000 0.00002 0.00002 2.09011 A28 2.09695 -0.00000 0.00000 -0.00006 -0.00006 2.09689 A29 2.09614 0.00000 0.00000 0.00004 0.00004 2.09618 A30 2.09583 -0.00001 0.00000 -0.00006 -0.00006 2.09576 A31 2.09582 0.00001 0.00000 0.00014 0.00014 2.09596 A32 2.09153 -0.00001 0.00000 -0.00007 -0.00007 2.09145 A33 2.10413 -0.00001 0.00000 -0.00001 -0.00001 2.10411 A34 2.08671 0.00000 0.00000 0.00005 0.00005 2.08676 A35 2.09234 0.00001 0.00000 -0.00004 -0.00004 2.09231 D1 1.42270 -0.00000 0.00000 -0.00537 -0.00537 1.41734 D2 -1.02204 0.00000 0.00000 0.00590 0.00589 -1.01615 D3 -2.68282 -0.00002 0.00000 -0.00600 -0.00600 -2.68882 D4 1.15561 -0.00002 0.00000 0.00527 0.00527 1.16088 D5 -0.68762 0.00000 0.00000 -0.00580 -0.00580 -0.69342 D6 -3.13237 0.00001 0.00000 0.00547 0.00546 -3.12690 D7 1.79166 0.00001 0.00000 -0.01763 -0.01763 1.77403 D8 -1.32842 -0.00001 0.00000 -0.01682 -0.01682 -1.34524 D9 -0.37221 0.00003 0.00000 -0.01689 -0.01689 -0.38911 D10 2.79089 0.00001 0.00000 -0.01608 -0.01608 2.77481 D11 -2.44801 0.00009 0.00000 -0.01607 -0.01607 -2.46408 D12 0.71510 0.00008 0.00000 -0.01526 -0.01526 0.69983 D13 -2.64282 -0.00000 0.00000 0.01009 0.01007 -2.63275 D14 0.54681 -0.00008 0.00000 0.00702 0.00702 0.55383 D15 -0.09022 0.00007 0.00000 0.00148 0.00148 -0.08874 D16 3.09941 -0.00000 0.00000 -0.00159 -0.00157 3.09784 D17 2.81335 -0.00018 0.00000 -0.01002 -0.01004 2.80331 D18 0.13638 -0.00003 0.00000 0.00023 0.00024 0.13662 D19 0.04533 -0.00007 0.00000 -0.00161 -0.00161 0.04373 D20 3.11088 0.00010 0.00000 0.00842 0.00841 3.11929 D21 3.00996 0.00006 0.00000 0.00828 0.00828 3.01824 D22 -0.20768 0.00023 0.00000 0.01830 0.01830 -0.18937 D23 -0.00245 0.00006 0.00000 0.00195 0.00196 -0.00049 D24 -3.11698 -0.00000 0.00000 -0.00151 -0.00151 -3.11849 D25 -0.11328 -0.00000 0.00000 -0.00104 -0.00105 -0.11433 D26 -3.12000 -0.00002 0.00000 0.00046 0.00046 -3.11954 D27 0.02615 -0.00002 0.00000 0.00065 0.00065 0.02680 D28 0.00042 -0.00001 0.00000 -0.00034 -0.00034 0.00008 D29 -3.13662 -0.00001 0.00000 -0.00015 -0.00015 -3.13677 D30 3.11849 0.00003 0.00000 -0.00010 -0.00010 3.11839 D31 -0.02348 0.00003 0.00000 -0.00044 -0.00044 -0.02392 D32 -0.00191 0.00002 0.00000 0.00070 0.00070 -0.00120 D33 3.13930 0.00002 0.00000 0.00037 0.00037 3.13967 D34 0.00162 -0.00001 0.00000 -0.00029 -0.00029 0.00133 D35 -3.13751 -0.00000 0.00000 0.00025 0.00025 -3.13727 D36 3.13864 -0.00000 0.00000 -0.00048 -0.00048 3.13817 D37 -0.00049 0.00000 0.00000 0.00006 0.00006 -0.00043 D38 -0.00216 0.00001 0.00000 0.00055 0.00055 -0.00161 D39 -3.14010 0.00001 0.00000 0.00063 0.00063 -3.13947 D40 3.13696 0.00001 0.00000 0.00002 0.00002 3.13697 D41 -0.00098 0.00000 0.00000 0.00009 0.00009 -0.00089 D42 0.00068 -0.00001 0.00000 -0.00019 -0.00019 0.00049 D43 -3.13632 -0.00001 0.00000 -0.00006 -0.00006 -3.13638 D44 3.13862 -0.00000 0.00000 -0.00026 -0.00026 3.13836 D45 0.00162 0.00000 0.00000 -0.00014 -0.00014 0.00148 D46 0.00137 -0.00001 0.00000 -0.00044 -0.00044 0.00092 D47 -3.13984 -0.00001 0.00000 -0.00011 -0.00011 -3.13995 D48 3.13838 -0.00001 0.00000 -0.00057 -0.00057 3.13781 D49 -0.00283 -0.00001 0.00000 -0.00023 -0.00023 -0.00306 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.047614 0.001800 NO RMS Displacement 0.011564 0.001200 NO Predicted change in Energy=-3.749493D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142650 0.761119 -0.158743 2 7 0 0.358658 0.563710 1.288448 3 6 0 0.881436 -1.152569 2.592668 4 6 0 0.338253 -0.843224 3.656022 5 7 0 -0.691839 1.023001 3.255617 6 7 0 -0.385303 1.128876 2.127936 7 1 0 0.018767 -0.918149 4.673482 8 1 0 1.469684 -1.628154 1.838291 9 6 0 -1.235434 0.356438 -0.642092 10 6 0 -2.214707 1.326666 -0.887063 11 6 0 -3.494274 0.954918 -1.307554 12 6 0 -3.807039 -0.394199 -1.485705 13 6 0 -2.835016 -1.369673 -1.243676 14 6 0 -1.557749 -0.995382 -0.825162 15 1 0 -0.803710 -1.756706 -0.639317 16 1 0 -3.071061 -2.420908 -1.385257 17 1 0 -4.800973 -0.685074 -1.814548 18 1 0 -4.243336 1.718754 -1.497887 19 1 0 -1.973903 2.378734 -0.752491 20 1 0 0.354850 1.804911 -0.417697 21 1 0 0.914768 0.146910 -0.630048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.476480 0.000000 3 C 3.431948 2.218084 0.000000 4 C 4.143020 2.754140 1.233476 0.000000 5 N 3.524601 2.276894 2.765465 2.168919 0.000000 6 N 2.375475 1.256038 2.650583 2.597644 1.173388 7 H 5.117196 3.710780 2.264716 1.069070 2.506664 8 H 3.384936 2.518128 1.068317 2.280438 3.702650 9 C 1.515423 2.512186 4.149929 4.731751 3.991483 10 C 2.531289 3.455019 5.276479 5.644966 4.424154 11 C 3.818971 4.662333 6.228969 6.523699 5.355446 12 C 4.323845 5.095738 6.260195 6.619850 5.847483 13 C 3.818881 4.511007 5.345717 5.861214 5.528267 14 C 2.533924 3.251266 4.201891 4.868160 4.634266 15 H 2.732397 3.232910 3.694648 4.537451 4.786418 16 H 4.685891 5.274431 5.749331 6.287050 6.249714 17 H 5.410413 6.148971 7.206377 7.507582 6.746042 18 H 4.684788 5.502376 7.158241 7.356457 5.974362 19 H 2.729287 3.591739 5.640314 5.929761 4.421158 20 H 1.096169 2.109864 4.252796 4.858814 3.898740 21 H 1.093411 2.040492 3.475003 4.436567 4.295010 6 7 8 9 10 6 N 0.000000 7 H 3.291411 0.000000 8 H 3.335578 3.263062 0.000000 9 C 2.998740 5.608291 4.172357 0.000000 10 C 3.532147 6.399005 5.452820 1.400117 0.000000 11 C 4.636653 7.184889 6.419460 2.429686 1.397247 12 C 5.204464 7.269587 6.357310 2.808611 2.419767 13 C 4.859178 6.584885 5.300545 2.428997 2.789660 14 C 3.822027 5.720704 4.081633 1.401720 2.413987 15 H 4.019868 5.441091 3.365024 2.156797 3.399923 16 H 5.670696 6.965174 5.624774 3.411081 3.876319 17 H 6.191263 8.085713 7.318044 3.895185 3.405304 18 H 5.327192 7.950130 7.414207 3.411124 2.154571 19 H 3.518900 6.654424 5.884351 2.155738 1.087632 20 H 2.735890 5.783434 4.256556 2.162737 2.655494 21 H 3.203267 5.483119 3.090546 2.160420 3.354325 11 12 13 14 15 11 C 0.000000 12 C 1.396309 0.000000 13 C 2.417111 1.398197 0.000000 14 C 2.790430 2.420133 1.395227 0.000000 15 H 3.877961 3.404818 2.154356 1.087533 0.000000 16 H 3.403138 2.158542 1.086672 2.153124 2.477594 17 H 2.157332 1.086577 2.158600 3.404949 4.302055 18 H 1.086631 2.157562 3.403876 3.877044 4.964574 19 H 2.155661 3.403991 3.877285 3.400459 4.299305 20 H 4.041050 4.826806 4.575530 3.415510 3.751866 21 H 4.533380 4.829121 4.091142 2.730612 2.564567 16 17 18 19 20 16 H 0.000000 17 H 2.487972 0.000000 18 H 4.303919 2.487895 0.000000 19 H 4.963941 4.302001 2.478208 0.000000 20 H 5.525449 5.893533 4.724145 2.421662 0.000000 21 H 4.801131 5.896179 5.461673 3.652458 1.762830 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.295814 0.581190 -1.495782 2 7 0 1.560111 0.426926 -0.748958 3 6 0 2.915755 -1.259218 -0.260033 4 6 0 3.401625 -0.896340 0.814078 5 7 0 2.431130 0.986826 1.278870 6 7 0 1.743948 1.044028 0.329477 7 1 0 3.994601 -0.926007 1.703127 8 1 0 2.700008 -1.778954 -1.168124 9 6 0 -0.941822 0.204163 -0.706722 10 6 0 -1.753198 1.196049 -0.142665 11 6 0 -2.880332 0.850947 0.607517 12 6 0 -3.205908 -0.492869 0.802038 13 6 0 -2.401332 -1.489865 0.242028 14 6 0 -1.277197 -1.142218 -0.507719 15 1 0 -0.654508 -1.920299 -0.943123 16 1 0 -2.652373 -2.537308 0.385902 17 1 0 -4.083149 -0.763119 1.383470 18 1 0 -3.503415 1.631224 1.036120 19 1 0 -1.504640 2.243931 -0.294671 20 1 0 0.219894 1.608173 -1.871453 21 1 0 0.416824 -0.073127 -2.363407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8826807 0.5430217 0.5135799 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 615.5270459156 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999983 0.005655 0.000102 0.001144 Ang= 0.66 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9882675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1811. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1465 1276. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1811. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1733 1280. Error on total polarization charges = 0.00822 SCF Done: E(RB3LYP) = -512.451329614 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000007829 -0.000042852 -0.000015588 2 7 0.000052478 -0.000123237 0.000129907 3 6 0.000844679 0.000895602 0.000396526 4 6 -0.000749511 -0.000815044 -0.000420118 5 7 -0.000101881 0.000073373 -0.000011842 6 7 0.000131384 0.000002797 -0.000126194 7 1 0.000318069 0.000226255 0.000100577 8 1 -0.000443723 -0.000231664 -0.000189656 9 6 -0.000029557 -0.000061130 0.000083886 10 6 -0.000015415 0.000012110 -0.000087007 11 6 0.000020837 0.000019750 -0.000011555 12 6 0.000006793 -0.000029954 0.000001271 13 6 -0.000029990 0.000012114 -0.000015532 14 6 0.000006128 -0.000000504 0.000020497 15 1 -0.000008328 0.000004714 0.000020885 16 1 0.000001150 -0.000001022 -0.000002257 17 1 -0.000001145 0.000002841 0.000000618 18 1 -0.000009563 -0.000003245 0.000007320 19 1 -0.000001788 -0.000008940 0.000007711 20 1 -0.000010147 0.000027951 0.000057622 21 1 0.000027358 0.000040083 0.000052929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895602 RMS 0.000240499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232191 RMS 0.000053754 Search for a saddle point. Step number 45 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04635 0.00067 0.00171 0.00532 0.00877 Eigenvalues --- 0.01462 0.01633 0.01796 0.02064 0.02118 Eigenvalues --- 0.02125 0.02134 0.02135 0.02139 0.02144 Eigenvalues --- 0.02231 0.02622 0.05006 0.05285 0.06551 Eigenvalues --- 0.07199 0.10380 0.13517 0.14254 0.15972 Eigenvalues --- 0.15998 0.16000 0.16001 0.16021 0.18613 Eigenvalues --- 0.22001 0.22002 0.22155 0.22518 0.23647 Eigenvalues --- 0.25028 0.25656 0.31363 0.34192 0.34207 Eigenvalues --- 0.35115 0.35137 0.35205 0.35205 0.35218 Eigenvalues --- 0.36166 0.36460 0.36475 0.41813 0.41880 Eigenvalues --- 0.45475 0.45831 0.45975 0.46353 0.66777 Eigenvalues --- 0.75607 0.87485 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 A16 1 -0.64835 -0.63792 -0.23389 -0.14075 0.10605 A11 R7 A9 A14 A15 1 0.10458 0.10182 0.09044 -0.08860 0.08537 RFO step: Lambda0=5.639943373D-11 Lambda=-8.77377654D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02117101 RMS(Int)= 0.00017513 Iteration 2 RMS(Cart)= 0.00032547 RMS(Int)= 0.00003375 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79014 -0.00011 0.00000 -0.00015 -0.00015 2.78999 R2 2.86374 0.00006 0.00000 0.00028 0.00028 2.86402 R3 2.07146 0.00001 0.00000 0.00008 0.00008 2.07154 R4 2.06625 -0.00003 0.00000 -0.00026 -0.00026 2.06599 R5 4.19157 -0.00023 0.00000 -0.00731 -0.00728 4.18429 R6 2.37357 -0.00015 0.00000 -0.00044 -0.00042 2.37315 R7 2.33093 -0.00020 0.00000 -0.00061 -0.00062 2.33031 R8 2.01883 -0.00001 0.00000 -0.00003 -0.00003 2.01880 R9 4.09866 0.00012 0.00000 0.00431 0.00428 4.10294 R10 2.02025 -0.00002 0.00000 -0.00009 -0.00009 2.02016 R11 2.21738 0.00002 0.00000 -0.00017 -0.00018 2.21720 R12 2.64584 0.00003 0.00000 0.00044 0.00044 2.64628 R13 2.64887 0.00000 0.00000 -0.00022 -0.00022 2.64865 R14 2.64041 -0.00001 0.00000 -0.00031 -0.00031 2.64010 R15 2.05533 -0.00001 0.00000 -0.00004 -0.00004 2.05529 R16 2.63864 0.00001 0.00000 0.00029 0.00029 2.63893 R17 2.05343 0.00000 0.00000 0.00002 0.00002 2.05345 R18 2.64221 -0.00002 0.00000 -0.00035 -0.00035 2.64186 R19 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 R20 2.63660 0.00003 0.00000 0.00039 0.00039 2.63699 R21 2.05351 0.00000 0.00000 -0.00001 -0.00001 2.05351 R22 2.05514 -0.00001 0.00000 -0.00005 -0.00005 2.05509 A1 1.99321 0.00003 0.00000 0.00033 0.00033 1.99354 A2 1.90767 -0.00002 0.00000 -0.00089 -0.00089 1.90679 A3 1.81736 -0.00008 0.00000 -0.00156 -0.00156 1.81581 A4 1.93368 0.00001 0.00000 0.00095 0.00095 1.93463 A5 1.93336 0.00004 0.00000 0.00067 0.00067 1.93403 A6 1.87169 0.00001 0.00000 0.00034 0.00034 1.87203 A7 2.36637 -0.00012 0.00000 -0.01464 -0.01475 2.35162 A8 2.10399 0.00002 0.00000 -0.00096 -0.00120 2.10280 A9 1.66571 0.00007 0.00000 0.00099 0.00090 1.66661 A10 1.78140 0.00007 0.00000 0.00142 0.00146 1.78287 A11 1.62986 -0.00015 0.00000 -0.00249 -0.00251 1.62736 A12 2.86823 0.00009 0.00000 0.00143 0.00140 2.86964 A13 1.83982 -0.00005 0.00000 -0.00108 -0.00110 1.83871 A14 2.77761 0.00007 0.00000 0.00143 0.00143 2.77904 A15 1.66501 -0.00002 0.00000 -0.00007 -0.00007 1.66493 A16 1.70216 -0.00005 0.00000 -0.00292 -0.00294 1.69922 A17 2.42868 -0.00004 0.00000 0.00106 0.00114 2.42982 A18 2.10225 0.00000 0.00000 -0.00022 -0.00022 2.10203 A19 2.10400 0.00002 0.00000 0.00042 0.00042 2.10442 A20 2.07672 -0.00002 0.00000 -0.00018 -0.00018 2.07654 A21 2.10459 0.00001 0.00000 0.00011 0.00011 2.10470 A22 2.08725 -0.00001 0.00000 -0.00017 -0.00017 2.08708 A23 2.09134 -0.00000 0.00000 0.00006 0.00006 2.09140 A24 2.09508 -0.00000 0.00000 -0.00001 -0.00001 2.09507 A25 2.09091 0.00001 0.00000 0.00019 0.00019 2.09110 A26 2.09720 -0.00001 0.00000 -0.00018 -0.00018 2.09701 A27 2.09011 -0.00000 0.00000 0.00000 0.00000 2.09011 A28 2.09689 -0.00000 0.00000 -0.00018 -0.00018 2.09671 A29 2.09618 0.00001 0.00000 0.00017 0.00017 2.09636 A30 2.09576 0.00001 0.00000 0.00001 0.00001 2.09577 A31 2.09596 -0.00000 0.00000 0.00008 0.00008 2.09604 A32 2.09145 -0.00000 0.00000 -0.00009 -0.00009 2.09137 A33 2.10411 0.00000 0.00000 0.00007 0.00007 2.10419 A34 2.08676 -0.00000 0.00000 -0.00001 -0.00001 2.08675 A35 2.09231 0.00000 0.00000 -0.00006 -0.00006 2.09225 D1 1.41734 -0.00002 0.00000 -0.02833 -0.02830 1.38903 D2 -1.01615 -0.00002 0.00000 0.00204 0.00201 -1.01414 D3 -2.68882 0.00000 0.00000 -0.02753 -0.02750 -2.71632 D4 1.16088 0.00001 0.00000 0.00284 0.00281 1.16369 D5 -0.69342 -0.00004 0.00000 -0.02830 -0.02827 -0.72169 D6 -3.12690 -0.00003 0.00000 0.00207 0.00204 -3.12486 D7 1.77403 0.00007 0.00000 -0.02114 -0.02114 1.75289 D8 -1.34524 0.00006 0.00000 -0.02221 -0.02221 -1.36745 D9 -0.38911 0.00006 0.00000 -0.02097 -0.02097 -0.41007 D10 2.77481 0.00004 0.00000 -0.02203 -0.02203 2.75277 D11 -2.46408 0.00002 0.00000 -0.02244 -0.02244 -2.48652 D12 0.69983 -0.00000 0.00000 -0.02351 -0.02351 0.67633 D13 -2.63275 0.00001 0.00000 0.02163 0.02157 -2.61117 D14 0.55383 -0.00003 0.00000 0.01929 0.01925 0.57308 D15 -0.08874 0.00001 0.00000 -0.00296 -0.00297 -0.09171 D16 3.09784 -0.00003 0.00000 -0.00531 -0.00529 3.09255 D17 2.80331 -0.00007 0.00000 -0.02044 -0.02057 2.78274 D18 0.13662 -0.00000 0.00000 0.00553 0.00557 0.14220 D19 0.04373 -0.00002 0.00000 0.00117 0.00117 0.04489 D20 3.11929 0.00009 0.00000 0.01317 0.01318 3.13247 D21 3.01824 0.00008 0.00000 0.00906 0.00905 3.02730 D22 -0.18937 0.00019 0.00000 0.02106 0.02106 -0.16831 D23 -0.00049 0.00003 0.00000 0.00064 0.00066 0.00016 D24 -3.11849 -0.00002 0.00000 -0.00373 -0.00370 -3.12219 D25 -0.11433 -0.00001 0.00000 -0.00477 -0.00482 -0.11915 D26 -3.11954 -0.00002 0.00000 -0.00036 -0.00036 -3.11990 D27 0.02680 -0.00002 0.00000 -0.00034 -0.00034 0.02645 D28 0.00008 0.00000 0.00000 0.00069 0.00069 0.00077 D29 -3.13677 -0.00000 0.00000 0.00071 0.00071 -3.13606 D30 3.11839 0.00002 0.00000 0.00054 0.00054 3.11893 D31 -0.02392 0.00002 0.00000 0.00098 0.00098 -0.02294 D32 -0.00120 -0.00000 0.00000 -0.00051 -0.00051 -0.00171 D33 3.13967 0.00000 0.00000 -0.00007 -0.00007 3.13960 D34 0.00133 -0.00000 0.00000 -0.00036 -0.00036 0.00097 D35 -3.13727 -0.00001 0.00000 -0.00047 -0.00047 -3.13773 D36 3.13817 0.00000 0.00000 -0.00038 -0.00038 3.13779 D37 -0.00043 -0.00000 0.00000 -0.00048 -0.00048 -0.00091 D38 -0.00161 0.00000 0.00000 -0.00017 -0.00017 -0.00178 D39 -3.13947 -0.00000 0.00000 0.00022 0.00022 -3.13925 D40 3.13697 0.00000 0.00000 -0.00006 -0.00006 3.13691 D41 -0.00089 0.00000 0.00000 0.00033 0.00033 -0.00056 D42 0.00049 0.00000 0.00000 0.00035 0.00035 0.00084 D43 -3.13638 -0.00000 0.00000 0.00013 0.00013 -3.13625 D44 3.13836 0.00000 0.00000 -0.00004 -0.00004 3.13832 D45 0.00148 0.00000 0.00000 -0.00026 -0.00026 0.00122 D46 0.00092 -0.00000 0.00000 -0.00001 -0.00001 0.00091 D47 -3.13995 -0.00001 0.00000 -0.00045 -0.00045 -3.14040 D48 3.13781 0.00000 0.00000 0.00021 0.00021 3.13802 D49 -0.00306 -0.00000 0.00000 -0.00023 -0.00023 -0.00329 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.073210 0.001800 NO RMS Displacement 0.021399 0.001200 NO Predicted change in Energy=-4.397430D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153061 0.759779 -0.164183 2 7 0 0.372504 0.576526 1.284270 3 6 0 0.851561 -1.152790 2.581497 4 6 0 0.306961 -0.839933 3.642716 5 7 0 -0.687540 1.048363 3.243548 6 7 0 -0.369931 1.150630 2.118699 7 1 0 -0.017414 -0.911513 4.658818 8 1 0 1.433854 -1.634991 1.826724 9 6 0 -1.227227 0.353427 -0.640256 10 6 0 -2.212624 1.321908 -0.868337 11 6 0 -3.493750 0.948903 -1.282364 12 6 0 -3.802254 -0.399862 -1.471471 13 6 0 -2.824310 -1.373358 -1.247038 14 6 0 -1.545233 -0.997717 -0.834621 15 1 0 -0.786683 -1.757647 -0.662063 16 1 0 -3.056912 -2.424153 -1.397292 17 1 0 -4.797515 -0.691535 -1.795555 18 1 0 -4.247679 1.711218 -1.459146 19 1 0 -1.975034 2.373601 -0.725539 20 1 0 0.367905 1.800456 -0.433468 21 1 0 0.922984 0.138690 -0.629712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.476399 0.000000 3 C 3.418272 2.214233 0.000000 4 C 4.132220 2.751894 1.233148 0.000000 5 N 3.521721 2.277080 2.766263 2.171181 0.000000 6 N 2.374413 1.255817 2.648012 2.596758 1.173294 7 H 5.107212 3.708621 2.264639 1.069021 2.508619 8 H 3.367353 2.512275 1.068301 2.280315 3.702444 9 C 1.515573 2.512511 4.119434 4.703370 3.982227 10 C 2.531460 3.445606 5.235907 5.601024 4.394122 11 C 3.819074 4.655556 6.182901 6.473156 5.326217 12 C 4.324151 5.096670 6.217028 6.575273 5.833541 13 C 3.819370 4.519866 5.312096 5.830874 5.531355 14 C 2.534261 3.262768 4.175947 4.847893 4.642579 15 H 2.732843 3.252735 3.683799 4.535347 4.810126 16 H 4.686353 5.287320 5.720428 6.263153 6.261764 17 H 5.410719 6.149991 7.161242 7.460059 6.731396 18 H 4.684942 5.491807 7.108557 7.299459 5.935427 19 H 2.729164 3.574877 5.600139 5.883533 4.378076 20 H 1.096212 2.109182 4.248011 4.857020 3.898725 21 H 1.093274 2.039131 3.461920 4.426153 4.292253 6 7 8 9 10 6 N 0.000000 7 H 3.290730 0.000000 8 H 3.331452 3.263489 0.000000 9 C 2.997052 5.580672 4.137771 0.000000 10 C 3.513864 6.352681 5.413263 1.400352 0.000000 11 C 4.622355 7.130477 6.373713 2.429820 1.397081 12 C 5.203286 7.222689 6.310345 2.808759 2.419749 13 C 4.870593 6.555234 5.258177 2.429125 2.789630 14 C 3.836512 5.702590 4.045224 1.401605 2.413961 15 H 4.045292 5.442378 3.337647 2.156661 3.399929 16 H 5.688685 6.942845 5.584267 3.411129 3.876285 17 H 6.190190 8.034717 7.269179 3.895333 3.405193 18 H 5.305861 7.886909 7.367080 3.411350 2.154545 19 H 3.487364 6.604207 5.848366 2.155828 1.087612 20 H 2.735001 5.782268 4.248178 2.163585 2.660310 21 H 3.201470 5.473191 3.072623 2.160932 3.359908 11 12 13 14 15 11 C 0.000000 12 C 1.396460 0.000000 13 C 2.417084 1.398013 0.000000 14 C 2.790434 2.420155 1.395433 0.000000 15 H 3.877937 3.404759 2.154483 1.087505 0.000000 16 H 3.403166 2.158423 1.086669 2.153252 2.477647 17 H 2.157360 1.086576 2.158539 3.405066 4.302112 18 H 1.086639 2.157594 3.403759 3.877057 4.964560 19 H 2.155532 3.404004 3.877233 3.400355 4.299235 20 H 4.044521 4.827947 4.574410 3.413326 3.747723 21 H 4.537614 4.829748 4.087737 2.724977 2.553449 16 17 18 19 20 16 H 0.000000 17 H 2.488026 0.000000 18 H 4.303840 2.487712 0.000000 19 H 4.963886 4.301906 2.478275 0.000000 20 H 5.523192 5.894646 4.729016 2.429643 0.000000 21 H 4.795510 5.896826 5.467774 3.660945 1.762977 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.301960 0.566837 -1.508125 2 7 0 1.567995 0.423337 -0.762258 3 6 0 2.880779 -1.279456 -0.233184 4 6 0 3.365478 -0.910183 0.838897 5 7 0 2.428763 1.001631 1.264993 6 7 0 1.751683 1.053785 0.308195 7 1 0 3.953576 -0.935042 1.731269 8 1 0 2.658601 -1.809144 -1.133925 9 6 0 -0.934036 0.199763 -0.711550 10 6 0 -1.730754 1.198323 -0.137875 11 6 0 -2.856271 0.862695 0.618696 12 6 0 -3.195536 -0.478361 0.809926 13 6 0 -2.406328 -1.481756 0.240023 14 6 0 -1.283353 -1.143468 -0.516098 15 1 0 -0.672380 -1.926633 -0.958853 16 1 0 -2.668063 -2.526949 0.381149 17 1 0 -4.071809 -0.741076 1.396249 18 1 0 -3.467638 1.647919 1.055089 19 1 0 -1.471700 2.243969 -0.287596 20 1 0 0.225788 1.588672 -1.897654 21 1 0 0.422901 -0.099348 -2.366507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8661423 0.5475181 0.5174939 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 616.0655298288 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003749 0.000246 0.002284 Ang= 0.50 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9882675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 1812. Iteration 1 A*A^-1 deviation from orthogonality is 8.21D-15 for 1812 566. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 1812. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1804 961. Error on total polarization charges = 0.00823 SCF Done: E(RB3LYP) = -512.451334992 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000039772 -0.000095436 -0.000048265 2 7 0.000183851 -0.000244129 0.000057544 3 6 0.000989956 0.000767353 -0.000347563 4 6 -0.000920291 -0.000521268 0.000316492 5 7 0.000025118 0.000029790 -0.000115985 6 7 -0.000236786 0.000236702 0.000264323 7 1 0.000259442 0.000109991 0.000101338 8 1 -0.000360229 -0.000360168 -0.000069552 9 6 0.000040060 0.000062740 -0.000066650 10 6 0.000074067 -0.000010444 -0.000039468 11 6 -0.000030793 -0.000028848 0.000016627 12 6 -0.000003644 0.000047588 -0.000022757 13 6 0.000059881 -0.000015733 0.000030145 14 6 -0.000052856 -0.000013149 0.000093965 15 1 0.000007426 -0.000012576 -0.000010642 16 1 0.000003095 0.000000067 -0.000006731 17 1 0.000001399 -0.000010064 0.000004894 18 1 0.000012726 0.000004668 -0.000004685 19 1 -0.000006377 0.000009431 -0.000004535 20 1 -0.000070112 -0.000002161 0.000022309 21 1 -0.000015706 0.000045645 -0.000170806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000989956 RMS 0.000240550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000498354 RMS 0.000077547 Search for a saddle point. Step number 46 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04640 0.00033 0.00186 0.00538 0.00870 Eigenvalues --- 0.01461 0.01628 0.01791 0.02063 0.02118 Eigenvalues --- 0.02125 0.02134 0.02135 0.02139 0.02144 Eigenvalues --- 0.02231 0.02619 0.04981 0.05118 0.06551 Eigenvalues --- 0.07196 0.10381 0.13514 0.14209 0.15971 Eigenvalues --- 0.15998 0.16000 0.16001 0.16021 0.18325 Eigenvalues --- 0.22000 0.22002 0.22128 0.22517 0.23647 Eigenvalues --- 0.25028 0.25606 0.31361 0.34192 0.34207 Eigenvalues --- 0.35115 0.35137 0.35205 0.35205 0.35218 Eigenvalues --- 0.36161 0.36460 0.36475 0.41813 0.41880 Eigenvalues --- 0.45473 0.45831 0.45975 0.46353 0.66764 Eigenvalues --- 0.75582 0.87478 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 A16 1 0.64965 0.63535 0.23359 0.13999 -0.10500 A11 R7 A9 A14 A15 1 -0.10401 -0.10190 -0.09082 0.08863 -0.08582 RFO step: Lambda0=3.221445910D-07 Lambda=-1.15567576D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03879804 RMS(Int)= 0.00065833 Iteration 2 RMS(Cart)= 0.00122957 RMS(Int)= 0.00012258 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00012258 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78999 0.00019 0.00000 0.00176 0.00176 2.79175 R2 2.86402 -0.00010 0.00000 -0.00058 -0.00058 2.86344 R3 2.07154 -0.00002 0.00000 -0.00015 -0.00015 2.07139 R4 2.06599 0.00004 0.00000 0.00000 0.00000 2.06599 R5 4.18429 -0.00012 0.00000 -0.00811 -0.00799 4.17631 R6 2.37315 0.00035 0.00000 0.00082 0.00091 2.37406 R7 2.33031 0.00050 0.00000 0.00024 0.00020 2.33051 R8 2.01880 0.00002 0.00000 0.00013 0.00013 2.01892 R9 4.10294 0.00009 0.00000 0.00746 0.00732 4.11026 R10 2.02016 0.00001 0.00000 -0.00004 -0.00004 2.02012 R11 2.21720 -0.00004 0.00000 -0.00108 -0.00110 2.21610 R12 2.64628 -0.00004 0.00000 0.00028 0.00028 2.64656 R13 2.64865 -0.00000 0.00000 -0.00031 -0.00031 2.64834 R14 2.64010 0.00001 0.00000 -0.00031 -0.00031 2.63979 R15 2.05529 0.00001 0.00000 0.00001 0.00001 2.05530 R16 2.63893 -0.00001 0.00000 0.00031 0.00031 2.63924 R17 2.05345 -0.00000 0.00000 -0.00002 -0.00002 2.05343 R18 2.64186 0.00003 0.00000 -0.00030 -0.00030 2.64156 R19 2.05333 0.00000 0.00000 -0.00000 -0.00000 2.05333 R20 2.63699 -0.00006 0.00000 0.00013 0.00013 2.63712 R21 2.05351 0.00000 0.00000 -0.00001 -0.00001 2.05350 R22 2.05509 0.00001 0.00000 0.00001 0.00001 2.05510 A1 1.99354 -0.00007 0.00000 -0.00030 -0.00030 1.99324 A2 1.90679 0.00003 0.00000 -0.00076 -0.00076 1.90603 A3 1.81581 0.00014 0.00000 0.00166 0.00166 1.81746 A4 1.93463 -0.00000 0.00000 0.00031 0.00031 1.93494 A5 1.93403 -0.00008 0.00000 -0.00074 -0.00074 1.93329 A6 1.87203 -0.00002 0.00000 -0.00010 -0.00010 1.87192 A7 2.35162 -0.00010 0.00000 -0.02584 -0.02629 2.32533 A8 2.10280 0.00007 0.00000 -0.00347 -0.00435 2.09844 A9 1.66661 0.00002 0.00000 -0.00050 -0.00083 1.66579 A10 1.78287 0.00007 0.00000 0.00344 0.00359 1.78646 A11 1.62736 0.00006 0.00000 -0.00237 -0.00244 1.62491 A12 2.86964 -0.00012 0.00000 -0.00057 -0.00067 2.86897 A13 1.83871 -0.00012 0.00000 -0.00301 -0.00308 1.83563 A14 2.77904 0.00004 0.00000 0.00344 0.00346 2.78250 A15 1.66493 0.00009 0.00000 -0.00016 -0.00014 1.66479 A16 1.69922 0.00009 0.00000 -0.00379 -0.00387 1.69535 A17 2.42982 -0.00005 0.00000 0.00286 0.00313 2.43295 A18 2.10203 0.00004 0.00000 0.00017 0.00017 2.10220 A19 2.10442 -0.00007 0.00000 -0.00026 -0.00026 2.10416 A20 2.07654 0.00003 0.00000 0.00007 0.00007 2.07661 A21 2.10470 -0.00002 0.00000 -0.00014 -0.00014 2.10456 A22 2.08708 0.00002 0.00000 0.00011 0.00011 2.08719 A23 2.09140 0.00000 0.00000 0.00003 0.00003 2.09143 A24 2.09507 -0.00000 0.00000 0.00004 0.00004 2.09511 A25 2.09110 -0.00001 0.00000 0.00006 0.00006 2.09116 A26 2.09701 0.00001 0.00000 -0.00010 -0.00010 2.09691 A27 2.09011 0.00000 0.00000 0.00005 0.00005 2.09016 A28 2.09671 0.00001 0.00000 -0.00006 -0.00006 2.09665 A29 2.09636 -0.00001 0.00000 0.00001 0.00001 2.09637 A30 2.09577 -0.00001 0.00000 -0.00010 -0.00010 2.09567 A31 2.09604 0.00001 0.00000 0.00018 0.00018 2.09622 A32 2.09137 0.00000 0.00000 -0.00008 -0.00008 2.09128 A33 2.10419 -0.00000 0.00000 0.00007 0.00007 2.10426 A34 2.08675 0.00001 0.00000 0.00001 0.00001 2.08676 A35 2.09225 -0.00001 0.00000 -0.00008 -0.00008 2.09217 D1 1.38903 -0.00003 0.00000 -0.06117 -0.06105 1.32799 D2 -1.01414 -0.00003 0.00000 -0.00188 -0.00200 -1.01614 D3 -2.71632 -0.00006 0.00000 -0.06159 -0.06146 -2.77778 D4 1.16369 -0.00006 0.00000 -0.00229 -0.00241 1.16128 D5 -0.72169 0.00000 0.00000 -0.06121 -0.06109 -0.78277 D6 -3.12486 0.00001 0.00000 -0.00191 -0.00204 -3.12690 D7 1.75289 0.00001 0.00000 -0.02510 -0.02510 1.72778 D8 -1.36745 0.00003 0.00000 -0.02362 -0.02362 -1.39107 D9 -0.41007 0.00002 0.00000 -0.02411 -0.02411 -0.43419 D10 2.75277 0.00004 0.00000 -0.02263 -0.02262 2.73015 D11 -2.48652 0.00009 0.00000 -0.02370 -0.02370 -2.51022 D12 0.67633 0.00010 0.00000 -0.02221 -0.02221 0.65411 D13 -2.61117 -0.00001 0.00000 0.04433 0.04417 -2.56701 D14 0.57308 -0.00003 0.00000 0.04116 0.04101 0.61409 D15 -0.09171 0.00001 0.00000 -0.00382 -0.00381 -0.09551 D16 3.09255 -0.00000 0.00000 -0.00699 -0.00696 3.08559 D17 2.78274 -0.00004 0.00000 -0.03865 -0.03903 2.74372 D18 0.14220 0.00002 0.00000 0.01103 0.01116 0.15335 D19 0.04489 -0.00001 0.00000 0.00020 0.00018 0.04507 D20 3.13247 0.00005 0.00000 0.01489 0.01491 -3.13580 D21 3.02730 0.00010 0.00000 0.01240 0.01236 3.03966 D22 -0.16831 0.00016 0.00000 0.02710 0.02710 -0.14121 D23 0.00016 0.00003 0.00000 0.00378 0.00383 0.00399 D24 -3.12219 0.00001 0.00000 -0.00162 -0.00155 -3.12374 D25 -0.11915 -0.00002 0.00000 -0.01083 -0.01097 -0.13012 D26 -3.11990 0.00001 0.00000 0.00157 0.00157 -3.11833 D27 0.02645 0.00001 0.00000 0.00160 0.00160 0.02805 D28 0.00077 -0.00000 0.00000 0.00011 0.00011 0.00088 D29 -3.13606 -0.00000 0.00000 0.00013 0.00013 -3.13593 D30 3.11893 -0.00001 0.00000 -0.00090 -0.00090 3.11803 D31 -0.02294 -0.00001 0.00000 -0.00157 -0.00157 -0.02450 D32 -0.00171 0.00001 0.00000 0.00057 0.00057 -0.00115 D33 3.13960 -0.00000 0.00000 -0.00010 -0.00010 3.13950 D34 0.00097 -0.00000 0.00000 -0.00071 -0.00071 0.00026 D35 -3.13773 0.00000 0.00000 -0.00003 -0.00003 -3.13776 D36 3.13779 -0.00000 0.00000 -0.00073 -0.00073 3.13706 D37 -0.00091 0.00000 0.00000 -0.00005 -0.00005 -0.00097 D38 -0.00178 0.00001 0.00000 0.00063 0.00063 -0.00114 D39 -3.13925 0.00000 0.00000 0.00078 0.00078 -3.13847 D40 3.13691 0.00000 0.00000 -0.00004 -0.00004 3.13687 D41 -0.00056 -0.00000 0.00000 0.00011 0.00011 -0.00046 D42 0.00084 -0.00000 0.00000 0.00003 0.00003 0.00088 D43 -3.13625 0.00000 0.00000 0.00016 0.00016 -3.13610 D44 3.13832 0.00000 0.00000 -0.00011 -0.00011 3.13820 D45 0.00122 0.00001 0.00000 0.00001 0.00001 0.00123 D46 0.00091 -0.00000 0.00000 -0.00064 -0.00064 0.00028 D47 -3.14040 0.00000 0.00000 0.00003 0.00003 -3.14037 D48 3.13802 -0.00001 0.00000 -0.00076 -0.00076 3.13726 D49 -0.00329 0.00000 0.00000 -0.00009 -0.00009 -0.00338 Item Value Threshold Converged? Maximum Force 0.000498 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.152566 0.001800 NO RMS Displacement 0.039671 0.001200 NO Predicted change in Energy=-5.919695D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172633 0.765504 -0.175805 2 7 0 0.401502 0.599718 1.274241 3 6 0 0.791633 -1.159481 2.553752 4 6 0 0.241699 -0.843677 3.611466 5 7 0 -0.676464 1.089004 3.220851 6 7 0 -0.337445 1.188012 2.102586 7 1 0 -0.098149 -0.913683 4.622585 8 1 0 1.365512 -1.653143 1.799847 9 6 0 -1.210461 0.353352 -0.637562 10 6 0 -2.206632 1.316271 -0.842090 11 6 0 -3.490527 0.936993 -1.241017 12 6 0 -3.790998 -0.412434 -1.439338 13 6 0 -2.802447 -1.380127 -1.238505 14 6 0 -1.520653 -0.998210 -0.840293 15 1 0 -0.753747 -1.753698 -0.686095 16 1 0 -3.028634 -2.431238 -1.396133 17 1 0 -4.788376 -0.708820 -1.752449 18 1 0 -4.252959 1.694830 -1.399580 19 1 0 -1.975222 2.368439 -0.692742 20 1 0 0.385415 1.803050 -0.458165 21 1 0 0.939042 0.139338 -0.640331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.477329 0.000000 3 C 3.396941 2.210007 0.000000 4 C 4.115538 2.751644 1.233255 0.000000 5 N 3.516090 2.278311 2.766951 2.175054 0.000000 6 N 2.372711 1.256299 2.643689 2.596129 1.172712 7 H 5.090927 3.708293 2.265436 1.068999 2.511984 8 H 3.343054 2.506184 1.068369 2.280384 3.702470 9 C 1.515268 2.512790 4.059745 4.647137 3.964049 10 C 2.531439 3.434337 5.162430 5.522124 4.347477 11 C 3.818747 4.646308 6.093634 6.375491 5.277341 12 C 4.323705 5.095589 6.123999 6.477595 5.802758 13 C 3.818922 4.527579 5.229466 5.751245 5.522886 14 C 2.533663 3.274036 4.110014 4.790399 4.643491 15 H 2.732206 3.273543 3.638393 4.504229 4.832303 16 H 4.685773 5.299380 5.640337 6.188010 6.264292 17 H 5.410273 6.148818 7.062788 7.354687 6.698784 18 H 4.684777 5.478375 7.015970 7.194202 5.874242 19 H 2.729452 3.556152 5.535470 5.810218 4.317399 20 H 1.096133 2.109384 4.244202 4.856718 3.895203 21 H 1.093275 2.041197 3.451206 4.419319 4.291905 6 7 8 9 10 6 N 0.000000 7 H 3.290104 0.000000 8 H 3.326240 3.264499 0.000000 9 C 2.994532 5.523745 4.074631 0.000000 10 C 3.490190 6.267461 5.343918 1.400500 0.000000 11 C 4.602675 7.022469 6.287828 2.429712 1.396919 12 C 5.199392 7.115848 6.214602 2.808638 2.419781 13 C 4.882055 6.471721 5.165076 2.429095 2.789750 14 C 3.852282 5.645680 3.966009 1.401442 2.413999 15 H 4.074764 5.414565 3.268223 2.156525 3.399988 16 H 5.708108 6.864087 5.488920 3.411030 3.876400 17 H 6.186279 7.917150 7.168047 3.895210 3.405165 18 H 5.277620 7.767448 7.280966 3.411309 2.154427 19 H 3.448126 6.522916 5.791945 2.156034 1.087619 20 H 2.730978 5.781738 4.243169 2.163476 2.665157 21 H 3.201988 5.466526 3.057668 2.160133 3.364691 11 12 13 14 15 11 C 0.000000 12 C 1.396627 0.000000 13 C 2.417128 1.397855 0.000000 14 C 2.790339 2.420011 1.395503 0.000000 15 H 3.877850 3.404594 2.154503 1.087513 0.000000 16 H 3.403290 2.158388 1.086665 2.153261 2.477565 17 H 2.157470 1.086575 2.158403 3.404965 4.301989 18 H 1.086628 2.157672 3.403717 3.876952 4.964462 19 H 2.155411 3.404072 3.877359 3.400402 4.299309 20 H 4.047944 4.828406 4.572091 3.409718 3.741671 21 H 4.540723 4.828680 4.082319 2.717371 2.539925 16 17 18 19 20 16 H 0.000000 17 H 2.488046 0.000000 18 H 4.303884 2.487714 0.000000 19 H 4.964005 4.301900 2.478196 0.000000 20 H 5.519485 5.895149 4.734183 2.438708 0.000000 21 H 4.787646 5.895719 5.472923 3.669410 1.762846 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.311406 0.583502 -1.518970 2 7 0 1.582186 0.436345 -0.780076 3 6 0 2.808963 -1.311778 -0.211556 4 6 0 3.289138 -0.957454 0.867705 5 7 0 2.423803 0.998918 1.260976 6 7 0 1.767322 1.065406 0.291509 7 1 0 3.861952 -0.996897 1.769420 8 1 0 2.578830 -1.839098 -1.111769 9 6 0 -0.919788 0.211984 -0.717614 10 6 0 -1.696967 1.205520 -0.109106 11 6 0 -2.816711 0.864502 0.653299 12 6 0 -3.170391 -0.476898 0.814925 13 6 0 -2.400911 -1.475003 0.210207 14 6 0 -1.283022 -1.131288 -0.551116 15 1 0 -0.687356 -1.910395 -1.021071 16 1 0 -2.673919 -2.520197 0.328016 17 1 0 -4.042762 -0.743620 1.405243 18 1 0 -3.412945 1.645718 1.116944 19 1 0 -1.427113 2.251434 -0.236215 20 1 0 0.233512 1.607554 -1.902060 21 1 0 0.426322 -0.077703 -2.382018 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8326064 0.5572012 0.5259494 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 617.1687401824 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999984 -0.004283 0.000539 0.003692 Ang= -0.65 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9763248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 956 726. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1307 469. Error on total polarization charges = 0.00821 SCF Done: E(RB3LYP) = -512.451337084 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000135323 -0.000068677 -0.000153870 2 7 0.000068410 -0.000198357 -0.000024629 3 6 0.000813988 0.000668270 -0.000391706 4 6 -0.000607463 -0.000360415 0.000331612 5 7 -0.000010837 -0.000049037 0.000003850 6 7 -0.000236353 0.000397685 -0.000037231 7 1 0.000215295 -0.000027991 0.000075008 8 1 -0.000282235 -0.000468373 0.000096965 9 6 -0.000052477 0.000104601 0.000030548 10 6 0.000084495 -0.000027585 -0.000029738 11 6 -0.000068028 -0.000073051 -0.000038850 12 6 -0.000029770 0.000110271 -0.000009120 13 6 0.000074398 -0.000055242 0.000013103 14 6 -0.000060643 -0.000052811 0.000044874 15 1 -0.000008355 -0.000007010 -0.000025036 16 1 -0.000012727 0.000002034 0.000001091 17 1 -0.000003130 -0.000006468 0.000015077 18 1 0.000007042 0.000009663 -0.000011188 19 1 -0.000008836 0.000006379 -0.000008398 20 1 -0.000026367 0.000031669 0.000090665 21 1 0.000008269 0.000064445 0.000026974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813988 RMS 0.000204074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354835 RMS 0.000080494 Search for a saddle point. Step number 47 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04638 0.00087 0.00168 0.00532 0.00852 Eigenvalues --- 0.01458 0.01627 0.01787 0.02063 0.02118 Eigenvalues --- 0.02125 0.02134 0.02135 0.02139 0.02144 Eigenvalues --- 0.02231 0.02615 0.04930 0.05063 0.06550 Eigenvalues --- 0.07201 0.10383 0.13515 0.14236 0.15970 Eigenvalues --- 0.15998 0.16000 0.16001 0.16021 0.17773 Eigenvalues --- 0.21999 0.22002 0.22072 0.22518 0.23646 Eigenvalues --- 0.25026 0.25507 0.31362 0.34192 0.34207 Eigenvalues --- 0.35115 0.35137 0.35205 0.35205 0.35218 Eigenvalues --- 0.36161 0.36460 0.36475 0.41813 0.41880 Eigenvalues --- 0.45473 0.45831 0.45975 0.46353 0.66737 Eigenvalues --- 0.75588 0.87471 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 A16 1 -0.65065 -0.63534 -0.23358 -0.13992 0.10471 A11 R7 A9 A14 A15 1 0.10381 0.10194 0.09027 -0.08851 0.08599 RFO step: Lambda0=1.762651034D-07 Lambda=-1.01820596D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02218467 RMS(Int)= 0.00016997 Iteration 2 RMS(Cart)= 0.00024171 RMS(Int)= 0.00003570 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79175 0.00005 0.00000 -0.00062 -0.00062 2.79113 R2 2.86344 0.00008 0.00000 0.00029 0.00029 2.86373 R3 2.07139 0.00000 0.00000 0.00004 0.00004 2.07143 R4 2.06599 -0.00004 0.00000 0.00002 0.00002 2.06601 R5 4.17631 0.00007 0.00000 0.00523 0.00526 4.18157 R6 2.37406 0.00030 0.00000 -0.00015 -0.00012 2.37394 R7 2.33051 0.00035 0.00000 0.00017 0.00016 2.33067 R8 2.01892 -0.00000 0.00000 -0.00005 -0.00005 2.01888 R9 4.11026 0.00013 0.00000 -0.00309 -0.00313 4.10713 R10 2.02012 0.00000 0.00000 0.00004 0.00004 2.02015 R11 2.21610 0.00013 0.00000 0.00048 0.00047 2.21658 R12 2.64656 -0.00002 0.00000 -0.00025 -0.00025 2.64631 R13 2.64834 0.00008 0.00000 0.00026 0.00026 2.64860 R14 2.63979 0.00006 0.00000 0.00027 0.00027 2.64006 R15 2.05530 0.00000 0.00000 0.00000 0.00000 2.05530 R16 2.63924 -0.00006 0.00000 -0.00027 -0.00027 2.63897 R17 2.05343 0.00000 0.00000 0.00001 0.00001 2.05344 R18 2.64156 0.00006 0.00000 0.00028 0.00028 2.64184 R19 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 R20 2.63712 -0.00001 0.00000 -0.00018 -0.00018 2.63694 R21 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R22 2.05510 -0.00000 0.00000 0.00000 0.00000 2.05510 A1 1.99324 0.00004 0.00000 0.00009 0.00009 1.99334 A2 1.90603 -0.00005 0.00000 0.00036 0.00036 1.90638 A3 1.81746 -0.00005 0.00000 -0.00040 -0.00040 1.81706 A4 1.93494 -0.00001 0.00000 -0.00039 -0.00039 1.93455 A5 1.93329 0.00005 0.00000 0.00035 0.00035 1.93364 A6 1.87192 0.00001 0.00000 -0.00001 -0.00001 1.87192 A7 2.32533 -0.00001 0.00000 0.01477 0.01463 2.33996 A8 2.09844 -0.00004 0.00000 0.00251 0.00225 2.10070 A9 1.66579 0.00007 0.00000 0.00041 0.00031 1.66610 A10 1.78646 0.00006 0.00000 -0.00164 -0.00160 1.78486 A11 1.62491 0.00029 0.00000 0.00225 0.00222 1.62714 A12 2.86897 -0.00035 0.00000 -0.00075 -0.00077 2.86820 A13 1.83563 -0.00010 0.00000 0.00122 0.00120 1.83683 A14 2.78250 -0.00007 0.00000 -0.00167 -0.00166 2.78084 A15 1.66479 0.00017 0.00000 0.00035 0.00036 1.66514 A16 1.69535 0.00016 0.00000 0.00254 0.00252 1.69787 A17 2.43295 -0.00019 0.00000 -0.00189 -0.00181 2.43114 A18 2.10220 -0.00000 0.00000 0.00002 0.00002 2.10222 A19 2.10416 0.00003 0.00000 0.00003 0.00003 2.10419 A20 2.07661 -0.00003 0.00000 -0.00004 -0.00004 2.07657 A21 2.10456 0.00002 0.00000 0.00007 0.00007 2.10463 A22 2.08719 0.00000 0.00000 0.00002 0.00002 2.08721 A23 2.09143 -0.00002 0.00000 -0.00009 -0.00009 2.09134 A24 2.09511 0.00000 0.00000 -0.00001 -0.00001 2.09510 A25 2.09116 -0.00001 0.00000 -0.00010 -0.00010 2.09106 A26 2.09691 0.00001 0.00000 0.00011 0.00011 2.09702 A27 2.09016 -0.00000 0.00000 -0.00003 -0.00003 2.09013 A28 2.09665 0.00001 0.00000 0.00010 0.00010 2.09675 A29 2.09637 -0.00001 0.00000 -0.00007 -0.00007 2.09630 A30 2.09567 -0.00000 0.00000 0.00004 0.00004 2.09572 A31 2.09622 -0.00001 0.00000 -0.00013 -0.00013 2.09609 A32 2.09128 0.00001 0.00000 0.00009 0.00009 2.09137 A33 2.10426 0.00001 0.00000 -0.00003 -0.00003 2.10423 A34 2.08676 0.00001 0.00000 0.00002 0.00002 2.08678 A35 2.09217 -0.00002 0.00000 0.00000 0.00000 2.09217 D1 1.32799 0.00006 0.00000 0.03111 0.03115 1.35914 D2 -1.01614 0.00000 0.00000 -0.00009 -0.00013 -1.01627 D3 -2.77778 0.00004 0.00000 0.03095 0.03099 -2.74679 D4 1.16128 -0.00002 0.00000 -0.00026 -0.00029 1.16098 D5 -0.78277 0.00001 0.00000 0.03090 0.03093 -0.75184 D6 -3.12690 -0.00005 0.00000 -0.00031 -0.00035 -3.12725 D7 1.72778 0.00004 0.00000 0.01721 0.01721 1.74499 D8 -1.39107 0.00003 0.00000 0.01660 0.01660 -1.37447 D9 -0.43419 0.00008 0.00000 0.01697 0.01697 -0.41722 D10 2.73015 0.00007 0.00000 0.01636 0.01636 2.74651 D11 -2.51022 0.00004 0.00000 0.01700 0.01700 -2.49322 D12 0.65411 0.00003 0.00000 0.01639 0.01639 0.67050 D13 -2.56701 -0.00005 0.00000 -0.02271 -0.02276 -2.58977 D14 0.61409 -0.00003 0.00000 -0.02167 -0.02171 0.59238 D15 -0.09551 -0.00003 0.00000 0.00255 0.00255 -0.09296 D16 3.08559 -0.00001 0.00000 0.00359 0.00360 3.08919 D17 2.74372 0.00002 0.00000 0.02085 0.02074 2.76446 D18 0.15335 -0.00000 0.00000 -0.00639 -0.00635 0.14700 D19 0.04507 0.00002 0.00000 -0.00052 -0.00053 0.04454 D20 -3.13580 0.00002 0.00000 -0.00792 -0.00792 3.13947 D21 3.03966 0.00011 0.00000 -0.00402 -0.00403 3.03564 D22 -0.14121 0.00011 0.00000 -0.01142 -0.01141 -0.15262 D23 0.00399 -0.00001 0.00000 -0.00167 -0.00166 0.00233 D24 -3.12374 -0.00001 0.00000 0.00100 0.00102 -3.12272 D25 -0.13012 0.00001 0.00000 0.00604 0.00599 -0.12412 D26 -3.11833 -0.00000 0.00000 -0.00081 -0.00081 -3.11914 D27 0.02805 0.00000 0.00000 -0.00070 -0.00070 0.02735 D28 0.00088 0.00000 0.00000 -0.00021 -0.00021 0.00067 D29 -3.13593 0.00001 0.00000 -0.00010 -0.00010 -3.13603 D30 3.11803 -0.00000 0.00000 0.00034 0.00034 3.11837 D31 -0.02450 -0.00001 0.00000 0.00050 0.00050 -0.02401 D32 -0.00115 -0.00001 0.00000 -0.00027 -0.00027 -0.00141 D33 3.13950 -0.00001 0.00000 -0.00011 -0.00011 3.13940 D34 0.00026 0.00001 0.00000 0.00053 0.00053 0.00079 D35 -3.13776 0.00001 0.00000 0.00020 0.00020 -3.13757 D36 3.13706 0.00000 0.00000 0.00042 0.00042 3.13748 D37 -0.00097 -0.00000 0.00000 0.00008 0.00008 -0.00088 D38 -0.00114 -0.00001 0.00000 -0.00037 -0.00037 -0.00152 D39 -3.13847 -0.00001 0.00000 -0.00052 -0.00052 -3.13899 D40 3.13687 -0.00001 0.00000 -0.00004 -0.00004 3.13683 D41 -0.00046 -0.00001 0.00000 -0.00018 -0.00018 -0.00064 D42 0.00088 0.00000 0.00000 -0.00010 -0.00010 0.00078 D43 -3.13610 0.00000 0.00000 -0.00005 -0.00005 -3.13615 D44 3.13820 0.00000 0.00000 0.00004 0.00004 3.13825 D45 0.00123 0.00000 0.00000 0.00009 0.00009 0.00132 D46 0.00028 0.00001 0.00000 0.00042 0.00042 0.00070 D47 -3.14037 0.00001 0.00000 0.00026 0.00026 -3.14011 D48 3.13726 0.00001 0.00000 0.00037 0.00037 3.13763 D49 -0.00338 0.00001 0.00000 0.00021 0.00021 -0.00317 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.082847 0.001800 NO RMS Displacement 0.022160 0.001200 NO Predicted change in Energy=-5.058933D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161667 0.764419 -0.169483 2 7 0 0.386045 0.587628 1.279631 3 6 0 0.824159 -1.157569 2.567572 4 6 0 0.277146 -0.844682 3.627764 5 7 0 -0.681604 1.065664 3.234018 6 7 0 -0.354439 1.167771 2.112244 7 1 0 -0.054308 -0.916654 4.641549 8 1 0 1.402217 -1.645484 1.813154 9 6 0 -1.219700 0.354673 -0.638985 10 6 0 -2.209836 1.320206 -0.858993 11 6 0 -3.492093 0.943535 -1.266073 12 6 0 -3.796930 -0.405909 -1.456441 13 6 0 -2.814281 -1.376443 -1.239941 14 6 0 -1.534164 -0.997146 -0.834231 15 1 0 -0.771881 -1.754783 -0.668106 16 1 0 -3.043985 -2.427715 -1.391309 17 1 0 -4.793019 -0.700420 -1.775374 18 1 0 -4.249702 1.703573 -1.436786 19 1 0 -1.975141 2.372463 -0.715496 20 1 0 0.374182 1.804287 -0.443463 21 1 0 0.930390 0.142586 -0.636025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.477001 0.000000 3 C 3.409459 2.212792 0.000000 4 C 4.125727 2.752653 1.233340 0.000000 5 N 3.519329 2.277723 2.766629 2.173398 0.000000 6 N 2.373887 1.256235 2.646436 2.597242 1.172962 7 H 5.100851 3.709348 2.265198 1.069019 2.510822 8 H 3.358191 2.510785 1.068344 2.280324 3.702903 9 C 1.515420 2.512722 4.092218 4.678049 3.974318 10 C 2.531471 3.442234 5.204406 5.568016 4.376416 11 C 3.818973 4.652658 6.143412 6.430748 5.307031 12 C 4.323935 5.096124 6.173503 6.529912 5.819895 13 C 3.819089 4.521936 5.270988 5.790876 5.525261 14 C 2.533938 3.266056 4.142426 4.818038 4.640333 15 H 2.732493 3.259043 3.656997 4.514780 4.815563 16 H 4.686020 5.290682 5.678780 6.223101 6.259248 17 H 5.410504 6.149375 7.114974 7.410889 6.716903 18 H 4.684895 5.487659 7.068598 7.255041 5.912246 19 H 2.729448 3.569505 5.574563 5.855487 4.356561 20 H 1.096154 2.109373 4.247518 4.858121 3.896680 21 H 1.093285 2.040615 3.459006 4.425079 4.292765 6 7 8 9 10 6 N 0.000000 7 H 3.291244 0.000000 8 H 3.330120 3.263813 0.000000 9 C 2.996509 5.555037 4.109509 0.000000 10 C 3.506278 6.317103 5.383550 1.400366 0.000000 11 C 4.616079 7.083689 6.335529 2.429767 1.397061 12 C 5.202185 7.173113 6.265614 2.808706 2.419770 13 C 4.874525 6.513124 5.212737 2.429115 2.789694 14 C 3.841918 5.672796 4.006410 1.401579 2.413973 15 H 4.055358 5.423081 3.300803 2.156664 3.399958 16 H 5.695266 6.900496 5.536169 3.411112 3.876348 17 H 6.189079 7.979914 7.221608 3.895280 3.405219 18 H 5.296770 7.836649 7.329562 3.411294 2.154500 19 H 3.474777 6.573113 5.826193 2.155927 1.087620 20 H 2.732706 5.783119 4.248541 2.163347 2.661606 21 H 3.202307 5.472148 3.068924 2.160527 3.361179 11 12 13 14 15 11 C 0.000000 12 C 1.396483 0.000000 13 C 2.417107 1.398000 0.000000 14 C 2.790379 2.420086 1.395410 0.000000 15 H 3.877891 3.404681 2.154423 1.087514 0.000000 16 H 3.403206 2.158441 1.086669 2.153235 2.477562 17 H 2.157402 1.086576 2.158494 3.404986 4.302008 18 H 1.086633 2.157616 3.403774 3.876997 4.964508 19 H 2.155485 3.404007 3.877305 3.400416 4.299331 20 H 4.045450 4.827967 4.573589 3.412113 3.745786 21 H 4.538374 4.829232 4.085918 2.722554 2.549268 16 17 18 19 20 16 H 0.000000 17 H 2.488006 0.000000 18 H 4.303878 2.487774 0.000000 19 H 4.963956 4.301905 2.478164 0.000000 20 H 5.521967 5.894702 4.730448 2.432313 0.000000 21 H 4.792970 5.896286 5.469118 3.663438 1.762867 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305550 0.583752 -1.510191 2 7 0 1.574158 0.434431 -0.768659 3 6 0 2.847772 -1.293004 -0.229838 4 6 0 3.330615 -0.936547 0.847626 5 7 0 2.426818 0.994856 1.267738 6 7 0 1.759024 1.058932 0.305561 7 1 0 3.911713 -0.972965 1.744175 8 1 0 2.622063 -1.818028 -1.132481 9 6 0 -0.927853 0.209389 -0.713278 10 6 0 -1.718283 1.202014 -0.120874 11 6 0 -2.840811 0.858875 0.636732 12 6 0 -3.183472 -0.483774 0.810053 13 6 0 -2.400485 -1.481228 0.221478 14 6 0 -1.280360 -1.135428 -0.535430 15 1 0 -0.674393 -1.913988 -0.992961 16 1 0 -2.664936 -2.527541 0.348533 17 1 0 -4.057589 -0.752299 1.396963 18 1 0 -3.447411 1.639568 1.087651 19 1 0 -1.456825 2.248955 -0.256787 20 1 0 0.228034 1.609020 -1.890151 21 1 0 0.423313 -0.074549 -2.375086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8500708 0.5519772 0.5212785 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 616.5393187030 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 -0.000025 -0.000298 -0.002275 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9937200. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 713. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1491 1198. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 713. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 1395 503. Error on total polarization charges = 0.00822 SCF Done: E(RB3LYP) = -512.451341178 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000047848 -0.000037574 -0.000041928 2 7 0.000095841 -0.000153957 0.000039578 3 6 0.000748626 0.000718558 -0.000106043 4 6 -0.000650191 -0.000472166 0.000030820 5 7 -0.000022176 0.000026841 0.000038030 6 7 -0.000112692 0.000141080 -0.000064084 7 1 0.000234393 0.000069971 0.000083262 8 1 -0.000321941 -0.000358698 -0.000027609 9 6 -0.000006637 0.000038121 0.000010798 10 6 0.000048540 -0.000008308 -0.000053252 11 6 -0.000023058 -0.000023743 -0.000005433 12 6 -0.000007300 0.000034372 -0.000007332 13 6 0.000031005 -0.000015123 0.000004261 14 6 -0.000035980 -0.000021722 0.000057429 15 1 0.000000916 -0.000001012 -0.000000650 16 1 -0.000002328 0.000000881 -0.000001083 17 1 -0.000001341 -0.000003567 0.000007725 18 1 0.000004809 0.000003642 -0.000004231 19 1 -0.000003507 0.000002535 0.000000745 20 1 -0.000030860 0.000018975 0.000053375 21 1 0.000006033 0.000040893 -0.000014377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748626 RMS 0.000184114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167679 RMS 0.000043079 Search for a saddle point. Step number 48 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 42 43 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04628 0.00103 0.00214 0.00545 0.00796 Eigenvalues --- 0.01458 0.01625 0.01787 0.02063 0.02118 Eigenvalues --- 0.02125 0.02134 0.02136 0.02139 0.02144 Eigenvalues --- 0.02231 0.02615 0.04674 0.05027 0.06550 Eigenvalues --- 0.07194 0.10383 0.13514 0.14174 0.15970 Eigenvalues --- 0.15998 0.16000 0.16001 0.16021 0.18062 Eigenvalues --- 0.22000 0.22002 0.22092 0.22518 0.23646 Eigenvalues --- 0.25026 0.25554 0.31362 0.34192 0.34207 Eigenvalues --- 0.35115 0.35137 0.35205 0.35205 0.35218 Eigenvalues --- 0.36164 0.36460 0.36474 0.41813 0.41880 Eigenvalues --- 0.45473 0.45831 0.45974 0.46353 0.66746 Eigenvalues --- 0.75578 0.87465 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 A16 1 0.65110 0.63806 0.23399 0.13958 -0.10557 A11 R7 A9 A14 A15 1 -0.10337 -0.10177 -0.09024 0.08816 -0.08557 RFO step: Lambda0=1.509196795D-07 Lambda=-3.62042422D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00680977 RMS(Int)= 0.00001137 Iteration 2 RMS(Cart)= 0.00001815 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79113 -0.00001 0.00000 0.00000 0.00000 2.79113 R2 2.86373 -0.00000 0.00000 0.00011 0.00011 2.86384 R3 2.07143 -0.00000 0.00000 -0.00005 -0.00005 2.07138 R4 2.06601 -0.00001 0.00000 0.00001 0.00001 2.06602 R5 4.18157 -0.00008 0.00000 -0.00091 -0.00091 4.18066 R6 2.37394 0.00012 0.00000 0.00031 0.00031 2.37425 R7 2.33067 0.00016 0.00000 -0.00006 -0.00006 2.33062 R8 2.01888 0.00001 0.00000 0.00005 0.00005 2.01892 R9 4.10713 0.00009 0.00000 0.00001 0.00001 4.10714 R10 2.02015 0.00000 0.00000 -0.00003 -0.00003 2.02012 R11 2.21658 0.00010 0.00000 0.00002 0.00002 2.21659 R12 2.64631 -0.00002 0.00000 -0.00012 -0.00012 2.64619 R13 2.64860 0.00002 0.00000 0.00012 0.00012 2.64872 R14 2.64006 0.00002 0.00000 0.00013 0.00013 2.64019 R15 2.05530 0.00000 0.00000 -0.00000 -0.00000 2.05530 R16 2.63897 -0.00001 0.00000 -0.00010 -0.00010 2.63887 R17 2.05344 -0.00000 0.00000 0.00000 0.00000 2.05344 R18 2.64184 0.00002 0.00000 0.00009 0.00009 2.64193 R19 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 R20 2.63694 -0.00002 0.00000 -0.00011 -0.00011 2.63683 R21 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R22 2.05510 0.00000 0.00000 -0.00001 -0.00001 2.05509 A1 1.99334 -0.00004 0.00000 -0.00018 -0.00018 1.99316 A2 1.90638 0.00001 0.00000 0.00011 0.00011 1.90650 A3 1.81706 -0.00000 0.00000 -0.00014 -0.00014 1.81692 A4 1.93455 0.00002 0.00000 0.00015 0.00015 1.93470 A5 1.93364 0.00001 0.00000 0.00005 0.00005 1.93369 A6 1.87192 0.00000 0.00000 -0.00001 -0.00001 1.87191 A7 2.33996 -0.00008 0.00000 0.00045 0.00045 2.34041 A8 2.10070 0.00002 0.00000 -0.00074 -0.00074 2.09996 A9 1.66610 0.00005 0.00000 -0.00012 -0.00012 1.66598 A10 1.78486 0.00006 0.00000 0.00078 0.00078 1.78564 A11 1.62714 0.00011 0.00000 0.00097 0.00097 1.62810 A12 2.86820 -0.00017 0.00000 -0.00178 -0.00178 2.86642 A13 1.83683 -0.00006 0.00000 -0.00072 -0.00072 1.83611 A14 2.78084 -0.00001 0.00000 0.00110 0.00110 2.78194 A15 1.66514 0.00008 0.00000 -0.00041 -0.00041 1.66473 A16 1.69787 0.00004 0.00000 0.00034 0.00034 1.69821 A17 2.43114 -0.00009 0.00000 -0.00032 -0.00032 2.43082 A18 2.10222 0.00004 0.00000 0.00026 0.00026 2.10248 A19 2.10419 -0.00004 0.00000 -0.00023 -0.00023 2.10396 A20 2.07657 -0.00000 0.00000 -0.00003 -0.00003 2.07654 A21 2.10463 -0.00000 0.00000 -0.00000 -0.00000 2.10462 A22 2.08721 0.00001 0.00000 0.00004 0.00004 2.08725 A23 2.09134 -0.00000 0.00000 -0.00004 -0.00004 2.09130 A24 2.09510 0.00000 0.00000 0.00002 0.00002 2.09512 A25 2.09106 -0.00000 0.00000 -0.00004 -0.00004 2.09103 A26 2.09702 0.00000 0.00000 0.00001 0.00001 2.09704 A27 2.09013 -0.00000 0.00000 -0.00002 -0.00002 2.09011 A28 2.09675 0.00001 0.00000 0.00006 0.00006 2.09681 A29 2.09630 -0.00001 0.00000 -0.00004 -0.00004 2.09626 A30 2.09572 -0.00000 0.00000 -0.00001 -0.00001 2.09571 A31 2.09609 0.00000 0.00000 -0.00003 -0.00003 2.09605 A32 2.09137 0.00000 0.00000 0.00004 0.00004 2.09141 A33 2.10423 0.00001 0.00000 0.00004 0.00004 2.10427 A34 2.08678 -0.00000 0.00000 -0.00008 -0.00008 2.08670 A35 2.09217 -0.00000 0.00000 0.00004 0.00004 2.09222 D1 1.35914 -0.00002 0.00000 -0.00505 -0.00505 1.35409 D2 -1.01627 -0.00003 0.00000 -0.00412 -0.00412 -1.02039 D3 -2.74679 -0.00002 0.00000 -0.00489 -0.00489 -2.75169 D4 1.16098 -0.00002 0.00000 -0.00396 -0.00396 1.15702 D5 -0.75184 -0.00001 0.00000 -0.00492 -0.00492 -0.75676 D6 -3.12725 -0.00002 0.00000 -0.00399 -0.00399 -3.13123 D7 1.74499 0.00005 0.00000 0.01026 0.01026 1.75525 D8 -1.37447 0.00005 0.00000 0.01012 0.01012 -1.36435 D9 -0.41722 0.00005 0.00000 0.01013 0.01013 -0.40709 D10 2.74651 0.00006 0.00000 0.00999 0.00999 2.75650 D11 -2.49322 0.00003 0.00000 0.01001 0.01001 -2.48322 D12 0.67050 0.00003 0.00000 0.00987 0.00987 0.68037 D13 -2.58977 -0.00003 0.00000 0.00079 0.00079 -2.58898 D14 0.59238 -0.00003 0.00000 0.00115 0.00115 0.59353 D15 -0.09296 -0.00002 0.00000 -0.00025 -0.00025 -0.09321 D16 3.08919 -0.00002 0.00000 0.00010 0.00010 3.08929 D17 2.76446 -0.00002 0.00000 0.00002 0.00002 2.76448 D18 0.14700 0.00003 0.00000 0.00033 0.00033 0.14733 D19 0.04454 0.00001 0.00000 0.00012 0.00012 0.04465 D20 3.13947 0.00004 0.00000 -0.00181 -0.00181 3.13765 D21 3.03564 0.00010 0.00000 -0.00024 -0.00024 3.03539 D22 -0.15262 0.00014 0.00000 -0.00217 -0.00217 -0.15479 D23 0.00233 0.00001 0.00000 0.00003 0.00003 0.00237 D24 -3.12272 -0.00000 0.00000 0.00067 0.00066 -3.12205 D25 -0.12412 -0.00002 0.00000 -0.00029 -0.00029 -0.12441 D26 -3.11914 0.00000 0.00000 -0.00024 -0.00024 -3.11938 D27 0.02735 0.00000 0.00000 -0.00039 -0.00039 0.02696 D28 0.00067 0.00000 0.00000 -0.00010 -0.00010 0.00056 D29 -3.13603 -0.00000 0.00000 -0.00026 -0.00026 -3.13629 D30 3.11837 -0.00000 0.00000 0.00017 0.00017 3.11854 D31 -0.02401 -0.00000 0.00000 0.00031 0.00031 -0.02370 D32 -0.00141 -0.00000 0.00000 0.00003 0.00003 -0.00139 D33 3.13940 -0.00000 0.00000 0.00017 0.00017 3.13956 D34 0.00079 -0.00000 0.00000 0.00012 0.00012 0.00091 D35 -3.13757 -0.00000 0.00000 -0.00006 -0.00006 -3.13763 D36 3.13748 0.00000 0.00000 0.00027 0.00027 3.13775 D37 -0.00088 0.00000 0.00000 0.00009 0.00009 -0.00079 D38 -0.00152 -0.00000 0.00000 -0.00005 -0.00005 -0.00157 D39 -3.13899 -0.00000 0.00000 -0.00018 -0.00018 -3.13917 D40 3.13683 -0.00000 0.00000 0.00013 0.00013 3.13696 D41 -0.00064 -0.00000 0.00000 -0.00001 -0.00001 -0.00064 D42 0.00078 0.00000 0.00000 -0.00003 -0.00003 0.00075 D43 -3.13615 -0.00000 0.00000 -0.00009 -0.00009 -3.13624 D44 3.13825 0.00000 0.00000 0.00011 0.00011 3.13835 D45 0.00132 0.00000 0.00000 0.00004 0.00004 0.00137 D46 0.00070 -0.00000 0.00000 0.00004 0.00004 0.00074 D47 -3.14011 -0.00000 0.00000 -0.00010 -0.00010 -3.14021 D48 3.13763 0.00000 0.00000 0.00010 0.00010 3.13774 D49 -0.00317 0.00000 0.00000 -0.00004 -0.00004 -0.00321 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.026411 0.001800 NO RMS Displacement 0.006810 0.001200 NO Predicted change in Energy=-1.734647D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160625 0.769320 -0.168365 2 7 0 0.386750 0.587722 1.279886 3 6 0 0.822617 -1.161324 2.562527 4 6 0 0.277328 -0.851113 3.624356 5 7 0 -0.678517 1.061909 3.236541 6 7 0 -0.352333 1.166804 2.114730 7 1 0 -0.054162 -0.925175 4.637962 8 1 0 1.399676 -1.648906 1.807095 9 6 0 -1.220205 0.357640 -0.637940 10 6 0 -2.209618 1.322131 -0.865238 11 6 0 -3.491256 0.943489 -1.272681 12 6 0 -3.796138 -0.406873 -1.455944 13 6 0 -2.814148 -1.376467 -1.232048 14 6 0 -1.534739 -0.995229 -0.826119 15 1 0 -0.772990 -1.752084 -0.654130 16 1 0 -3.043925 -2.428519 -1.377792 17 1 0 -4.791731 -0.702964 -1.774967 18 1 0 -4.248329 1.702775 -1.449034 19 1 0 -1.975007 2.375115 -0.727056 20 1 0 0.370306 1.810665 -0.438796 21 1 0 0.930518 0.151085 -0.637762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.477003 0.000000 3 C 3.409309 2.212309 0.000000 4 C 4.126034 2.752955 1.233310 0.000000 5 N 3.518970 2.277750 2.765947 2.173406 0.000000 6 N 2.373528 1.256401 2.645979 2.597582 1.172971 7 H 5.100805 3.709438 2.265378 1.069002 2.510438 8 H 3.359390 2.511269 1.068368 2.280039 3.702799 9 C 1.515478 2.512627 4.089420 4.676629 3.975050 10 C 2.531657 3.447033 5.206877 5.573540 4.385952 11 C 3.819173 4.656296 6.143985 6.434578 5.315883 12 C 4.324033 5.096129 6.168484 6.526861 5.822053 13 C 3.819043 4.518140 5.260336 5.780820 5.520406 14 C 2.533877 3.260845 4.131299 4.807399 4.633588 15 H 2.732230 3.249632 3.638934 4.496706 4.802583 16 H 4.685940 5.284931 5.664101 6.208093 6.250625 17 H 5.410602 6.149362 7.109490 7.407429 6.719265 18 H 4.685118 5.493114 7.071787 7.262451 5.925275 19 H 2.729769 3.577777 5.581618 5.866545 4.372127 20 H 1.096129 2.109438 4.247969 4.858283 3.894711 21 H 1.093290 2.040517 3.460622 4.426817 4.292880 6 7 8 9 10 6 N 0.000000 7 H 3.291197 0.000000 8 H 3.330525 3.263624 0.000000 9 C 2.997522 5.553414 4.107091 0.000000 10 C 3.514803 6.323099 5.384740 1.400302 0.000000 11 C 4.623555 7.088104 6.334567 2.429771 1.397131 12 C 5.204418 7.169847 6.259915 2.808743 2.419800 13 C 4.871311 6.502168 5.202587 2.429144 2.789701 14 C 3.836803 5.661554 3.996485 1.401641 2.413949 15 H 4.045175 5.404325 3.284623 2.156664 3.399892 16 H 5.689352 6.883896 5.522399 3.411161 3.876359 17 H 6.191448 7.976189 7.215226 3.895318 3.405278 18 H 5.307209 7.845296 7.330491 3.411275 2.154542 19 H 3.488386 6.585209 5.831222 2.155893 1.087618 20 H 2.730798 5.782600 4.251148 2.163485 2.660175 21 H 3.202124 5.473681 3.072035 2.160619 3.359100 11 12 13 14 15 11 C 0.000000 12 C 1.396430 0.000000 13 C 2.417089 1.398050 0.000000 14 C 2.790341 2.420076 1.395352 0.000000 15 H 3.877846 3.404691 2.154391 1.087507 0.000000 16 H 3.403174 2.158468 1.086671 2.153209 2.477579 17 H 2.157390 1.086578 2.158518 3.404956 4.302000 18 H 1.086635 2.157577 3.403775 3.876960 4.964464 19 H 2.155521 3.404006 3.877311 3.400422 4.299295 20 H 4.044628 4.828180 4.574692 3.413540 3.747890 21 H 4.536861 4.829287 4.087678 2.725253 2.554263 16 17 18 19 20 16 H 0.000000 17 H 2.487994 0.000000 18 H 4.303865 2.487789 0.000000 19 H 4.963965 4.301932 2.478162 0.000000 20 H 5.523529 5.894939 4.729061 2.429443 0.000000 21 H 4.795644 5.896335 5.466842 3.660104 1.762847 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.304928 0.606584 -1.501891 2 7 0 1.574006 0.445578 -0.763612 3 6 0 2.844196 -1.290145 -0.245738 4 6 0 3.328732 -0.948071 0.835588 5 7 0 2.428818 0.979963 1.278905 6 7 0 1.760482 1.056965 0.318042 7 1 0 3.909543 -0.996063 1.731758 8 1 0 2.617918 -1.804787 -1.154227 9 6 0 -0.927866 0.219625 -0.709960 10 6 0 -1.724904 1.203222 -0.111535 11 6 0 -2.847029 0.848032 0.641226 12 6 0 -3.182497 -0.497736 0.803669 13 6 0 -2.392771 -1.486317 0.209038 14 6 0 -1.273221 -1.128506 -0.543017 15 1 0 -0.661938 -1.900118 -1.005206 16 1 0 -2.651572 -2.535028 0.327702 17 1 0 -4.056139 -0.775653 1.386903 18 1 0 -3.458772 1.621883 1.096966 19 1 0 -1.468954 2.252614 -0.238734 20 1 0 0.227151 1.637627 -1.865759 21 1 0 0.422216 -0.038136 -2.377027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8499735 0.5522818 0.5212810 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 616.5627411140 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999983 -0.005776 0.000029 -0.000447 Ang= -0.66 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9915372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1785. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1791 582. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1785. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1814 551. Error on total polarization charges = 0.00822 SCF Done: E(RB3LYP) = -512.451343160 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000076536 -0.000109564 -0.000044651 2 7 -0.000002784 -0.000054099 0.000109952 3 6 0.000851231 0.000619488 -0.000159027 4 6 -0.000749031 -0.000369135 0.000042494 5 7 -0.000029402 0.000014578 0.000032601 6 7 -0.000060693 0.000101691 -0.000050615 7 1 0.000256042 0.000060208 0.000092525 8 1 -0.000329751 -0.000331796 -0.000044617 9 6 -0.000003184 0.000033021 0.000013589 10 6 0.000037048 -0.000000973 -0.000047535 11 6 -0.000013725 -0.000012776 -0.000000784 12 6 -0.000000643 0.000024750 -0.000007521 13 6 0.000020523 -0.000011485 0.000008846 14 6 -0.000021678 -0.000007560 0.000050011 15 1 0.000000670 -0.000007730 -0.000002720 16 1 0.000001383 0.000000547 -0.000001325 17 1 -0.000000513 -0.000000227 0.000004979 18 1 0.000004255 0.000003538 -0.000003460 19 1 -0.000003350 0.000006586 0.000001858 20 1 -0.000033833 0.000006585 0.000043266 21 1 0.000000900 0.000034353 -0.000037864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851231 RMS 0.000186888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238591 RMS 0.000043664 Search for a saddle point. Step number 49 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 42 43 44 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04615 0.00098 0.00189 0.00551 0.00682 Eigenvalues --- 0.01446 0.01625 0.01780 0.02063 0.02118 Eigenvalues --- 0.02125 0.02133 0.02136 0.02139 0.02144 Eigenvalues --- 0.02231 0.02604 0.04064 0.05023 0.06549 Eigenvalues --- 0.07188 0.10385 0.13506 0.14011 0.15969 Eigenvalues --- 0.15998 0.15999 0.16001 0.16020 0.18012 Eigenvalues --- 0.21999 0.22002 0.22086 0.22515 0.23646 Eigenvalues --- 0.25014 0.25514 0.31360 0.34192 0.34207 Eigenvalues --- 0.35115 0.35137 0.35205 0.35205 0.35218 Eigenvalues --- 0.36164 0.36460 0.36474 0.41813 0.41880 Eigenvalues --- 0.45469 0.45831 0.45973 0.46353 0.66738 Eigenvalues --- 0.75485 0.87421 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 A16 1 0.65471 0.64050 0.23559 0.14359 -0.10698 A11 R7 A9 A14 A15 1 -0.10578 -0.10183 -0.09025 0.08559 -0.08442 RFO step: Lambda0=2.872217478D-07 Lambda=-8.20140748D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01851674 RMS(Int)= 0.00008474 Iteration 2 RMS(Cart)= 0.00013903 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79113 0.00001 0.00000 0.00011 0.00011 2.79124 R2 2.86384 -0.00003 0.00000 -0.00002 -0.00002 2.86382 R3 2.07138 -0.00001 0.00000 -0.00017 -0.00017 2.07121 R4 2.06602 -0.00000 0.00000 0.00013 0.00013 2.06615 R5 4.18066 -0.00010 0.00000 0.00127 0.00127 4.18193 R6 2.37425 0.00009 0.00000 0.00062 0.00062 2.37487 R7 2.33062 0.00024 0.00000 0.00014 0.00014 2.33075 R8 2.01892 0.00001 0.00000 0.00006 0.00006 2.01898 R9 4.10714 0.00007 0.00000 0.00046 0.00046 4.10760 R10 2.02012 0.00000 0.00000 -0.00000 -0.00000 2.02012 R11 2.21659 0.00008 0.00000 -0.00018 -0.00018 2.21641 R12 2.64619 -0.00001 0.00000 -0.00029 -0.00029 2.64589 R13 2.64872 0.00001 0.00000 0.00022 0.00022 2.64894 R14 2.64019 0.00001 0.00000 0.00028 0.00028 2.64048 R15 2.05530 0.00001 0.00000 0.00003 0.00003 2.05533 R16 2.63887 -0.00001 0.00000 -0.00026 -0.00026 2.63862 R17 2.05344 -0.00000 0.00000 0.00001 0.00001 2.05345 R18 2.64193 0.00002 0.00000 0.00028 0.00028 2.64221 R19 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 R20 2.63683 -0.00002 0.00000 -0.00032 -0.00032 2.63651 R21 2.05351 -0.00000 0.00000 0.00001 0.00001 2.05352 R22 2.05509 0.00001 0.00000 0.00002 0.00002 2.05511 A1 1.99316 -0.00003 0.00000 -0.00021 -0.00021 1.99295 A2 1.90650 0.00000 0.00000 0.00012 0.00012 1.90662 A3 1.81692 0.00002 0.00000 0.00076 0.00076 1.81768 A4 1.93470 0.00000 0.00000 -0.00057 -0.00057 1.93413 A5 1.93369 0.00000 0.00000 0.00023 0.00023 1.93392 A6 1.87191 0.00000 0.00000 -0.00025 -0.00025 1.87166 A7 2.34041 -0.00014 0.00000 0.00248 0.00248 2.34289 A8 2.09996 0.00005 0.00000 -0.00119 -0.00119 2.09877 A9 1.66598 0.00007 0.00000 -0.00058 -0.00058 1.66540 A10 1.78564 0.00001 0.00000 0.00095 0.00095 1.78659 A11 1.62810 0.00011 0.00000 0.00203 0.00203 1.63013 A12 2.86642 -0.00011 0.00000 -0.00271 -0.00271 2.86370 A13 1.83611 -0.00004 0.00000 -0.00100 -0.00100 1.83512 A14 2.78194 -0.00004 0.00000 0.00082 0.00082 2.78276 A15 1.66473 0.00008 0.00000 0.00017 0.00017 1.66490 A16 1.69821 0.00002 0.00000 0.00094 0.00094 1.69915 A17 2.43082 -0.00006 0.00000 -0.00020 -0.00020 2.43062 A18 2.10248 0.00001 0.00000 0.00040 0.00040 2.10288 A19 2.10396 -0.00002 0.00000 -0.00048 -0.00048 2.10349 A20 2.07654 0.00001 0.00000 0.00008 0.00008 2.07662 A21 2.10462 -0.00001 0.00000 -0.00007 -0.00007 2.10456 A22 2.08725 0.00001 0.00000 0.00016 0.00016 2.08742 A23 2.09130 -0.00000 0.00000 -0.00009 -0.00009 2.09120 A24 2.09512 -0.00000 0.00000 0.00001 0.00001 2.09513 A25 2.09103 -0.00000 0.00000 -0.00009 -0.00009 2.09093 A26 2.09704 0.00000 0.00000 0.00008 0.00008 2.09712 A27 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A28 2.09681 -0.00000 0.00000 0.00009 0.00009 2.09690 A29 2.09626 -0.00000 0.00000 -0.00009 -0.00009 2.09617 A30 2.09571 -0.00000 0.00000 -0.00001 -0.00001 2.09571 A31 2.09605 0.00000 0.00000 -0.00002 -0.00002 2.09604 A32 2.09141 -0.00000 0.00000 0.00002 0.00002 2.09143 A33 2.10427 -0.00000 0.00000 -0.00002 -0.00002 2.10425 A34 2.08670 0.00001 0.00000 -0.00002 -0.00002 2.08667 A35 2.09222 -0.00000 0.00000 0.00005 0.00005 2.09226 D1 1.35409 0.00001 0.00000 -0.00423 -0.00423 1.34986 D2 -1.02039 -0.00000 0.00000 -0.00509 -0.00509 -1.02547 D3 -2.75169 -0.00001 0.00000 -0.00505 -0.00505 -2.75674 D4 1.15702 -0.00002 0.00000 -0.00590 -0.00590 1.15112 D5 -0.75676 0.00000 0.00000 -0.00491 -0.00491 -0.76166 D6 -3.13123 -0.00001 0.00000 -0.00576 -0.00576 -3.13699 D7 1.75525 0.00003 0.00000 0.02721 0.02721 1.78246 D8 -1.36435 0.00003 0.00000 0.02702 0.02702 -1.33733 D9 -0.40709 0.00004 0.00000 0.02767 0.02767 -0.37942 D10 2.75650 0.00004 0.00000 0.02748 0.02748 2.78397 D11 -2.48322 0.00004 0.00000 0.02820 0.02820 -2.45501 D12 0.68037 0.00004 0.00000 0.02801 0.02801 0.70838 D13 -2.58898 -0.00004 0.00000 0.00097 0.00098 -2.58800 D14 0.59353 -0.00004 0.00000 -0.00059 -0.00060 0.59292 D15 -0.09321 -0.00001 0.00000 0.00116 0.00116 -0.09205 D16 3.08929 -0.00002 0.00000 -0.00040 -0.00042 3.08888 D17 2.76448 -0.00005 0.00000 0.00112 0.00112 2.76560 D18 0.14733 0.00003 0.00000 -0.00082 -0.00082 0.14651 D19 0.04465 -0.00000 0.00000 -0.00096 -0.00096 0.04369 D20 3.13765 0.00005 0.00000 -0.00154 -0.00154 3.13612 D21 3.03539 0.00009 0.00000 0.00631 0.00630 3.04170 D22 -0.15479 0.00014 0.00000 0.00573 0.00573 -0.14906 D23 0.00237 0.00002 0.00000 0.00087 0.00087 0.00324 D24 -3.12205 -0.00000 0.00000 0.00103 0.00103 -3.12102 D25 -0.12441 -0.00002 0.00000 0.00024 0.00024 -0.12417 D26 -3.11938 0.00000 0.00000 -0.00064 -0.00064 -3.12002 D27 0.02696 -0.00000 0.00000 -0.00095 -0.00095 0.02601 D28 0.00056 0.00000 0.00000 -0.00045 -0.00045 0.00011 D29 -3.13629 -0.00000 0.00000 -0.00077 -0.00077 -3.13705 D30 3.11854 -0.00000 0.00000 0.00034 0.00034 3.11888 D31 -0.02370 -0.00000 0.00000 0.00038 0.00038 -0.02332 D32 -0.00139 -0.00000 0.00000 0.00015 0.00015 -0.00124 D33 3.13956 -0.00000 0.00000 0.00019 0.00019 3.13975 D34 0.00091 -0.00000 0.00000 0.00033 0.00033 0.00124 D35 -3.13763 0.00000 0.00000 0.00007 0.00007 -3.13755 D36 3.13775 0.00000 0.00000 0.00064 0.00064 3.13839 D37 -0.00079 0.00000 0.00000 0.00039 0.00039 -0.00040 D38 -0.00157 0.00000 0.00000 0.00011 0.00011 -0.00146 D39 -3.13917 -0.00000 0.00000 -0.00020 -0.00020 -3.13937 D40 3.13696 -0.00000 0.00000 0.00036 0.00036 3.13733 D41 -0.00064 -0.00000 0.00000 0.00005 0.00005 -0.00059 D42 0.00075 -0.00000 0.00000 -0.00041 -0.00041 0.00034 D43 -3.13624 0.00000 0.00000 -0.00012 -0.00012 -3.13635 D44 3.13835 0.00000 0.00000 -0.00010 -0.00010 3.13825 D45 0.00137 0.00000 0.00000 0.00020 0.00020 0.00156 D46 0.00074 0.00000 0.00000 0.00029 0.00029 0.00102 D47 -3.14021 0.00000 0.00000 0.00024 0.00024 -3.13996 D48 3.13774 -0.00000 0.00000 -0.00001 -0.00001 3.13772 D49 -0.00321 0.00000 0.00000 -0.00005 -0.00005 -0.00326 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.072759 0.001800 NO RMS Displacement 0.018517 0.001200 NO Predicted change in Energy=-3.978511D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156366 0.780627 -0.164803 2 7 0 0.385944 0.587316 1.281443 3 6 0 0.828002 -1.168909 2.553271 4 6 0 0.283269 -0.867701 3.618057 5 7 0 -0.676577 1.046212 3.243387 6 7 0 -0.352794 1.159533 2.121802 7 1 0 -0.047415 -0.949255 4.631349 8 1 0 1.404610 -1.652711 1.795027 9 6 0 -1.222819 0.364872 -0.635595 10 6 0 -2.208796 1.327496 -0.883813 11 6 0 -3.488796 0.944890 -1.293208 12 6 0 -3.795264 -0.407477 -1.456980 13 6 0 -2.816590 -1.375424 -1.211551 14 6 0 -1.538985 -0.990323 -0.804171 15 1 0 -0.779778 -1.745804 -0.615628 16 1 0 -3.047661 -2.429206 -1.341977 17 1 0 -4.789497 -0.706747 -1.777268 18 1 0 -4.243232 1.702814 -1.485980 19 1 0 -1.973176 2.382091 -0.760287 20 1 0 0.358536 1.825689 -0.426095 21 1 0 0.929376 0.172015 -0.641757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.477059 0.000000 3 C 3.411703 2.212982 0.000000 4 C 4.128332 2.754520 1.233382 0.000000 5 N 3.518535 2.277885 2.765281 2.173647 0.000000 6 N 2.373052 1.256729 2.646146 2.598660 1.172873 7 H 5.102656 3.710892 2.265615 1.069001 2.510811 8 H 3.364548 2.513796 1.068398 2.279712 3.703143 9 C 1.515470 2.512496 4.089892 4.677723 3.976067 10 C 2.531804 3.459606 5.221851 5.594293 4.411416 11 C 3.819356 4.665865 6.156159 6.452479 5.338495 12 C 4.323966 5.096182 6.167372 6.527039 5.825193 13 C 3.818731 4.508170 5.244005 5.761252 5.503676 14 C 2.533628 3.247165 4.111804 4.784532 4.612369 15 H 2.731751 3.225095 3.599956 4.452553 4.764242 16 H 4.685569 5.269856 5.637559 6.175381 6.223032 17 H 5.410534 6.149431 7.107985 7.407320 6.722793 18 H 4.685339 5.507471 7.090822 7.290264 5.959787 19 H 2.730244 3.599351 5.606770 5.901067 4.415331 20 H 1.096038 2.109503 4.250252 4.859546 3.891548 21 H 1.093361 2.041199 3.466491 4.432209 4.293908 6 7 8 9 10 6 N 0.000000 7 H 3.292123 0.000000 8 H 3.332262 3.263119 0.000000 9 C 2.998611 5.554206 4.108765 0.000000 10 C 3.536478 6.346036 5.395788 1.400146 0.000000 11 C 4.641430 7.108535 6.342724 2.429718 1.397280 12 C 5.207091 7.169913 6.258183 2.808677 2.419821 13 C 4.858759 6.479925 5.189888 2.429086 2.789732 14 C 3.819718 5.636608 3.982379 1.401760 2.413975 15 H 4.014576 5.357389 3.254455 2.156765 3.399881 16 H 5.669138 6.846339 5.501496 3.411143 3.876393 17 H 6.194359 7.975996 7.212704 3.895250 3.405352 18 H 5.333550 7.877821 7.343206 3.411179 2.154623 19 H 3.525155 6.623908 5.849675 2.155866 1.087633 20 H 2.727917 5.782979 4.257572 2.162998 2.654975 21 H 3.202563 5.478778 3.081134 2.160828 3.352887 11 12 13 14 15 11 C 0.000000 12 C 1.396295 0.000000 13 C 2.417103 1.398198 0.000000 14 C 2.790335 2.420054 1.395183 0.000000 15 H 3.877851 3.404724 2.154277 1.087518 0.000000 16 H 3.403161 2.158594 1.086675 2.153073 2.477482 17 H 2.157323 1.086575 2.158593 3.404873 4.301963 18 H 1.086638 2.157508 3.403846 3.876958 4.964473 19 H 2.155611 3.403980 3.877358 3.400533 4.299377 20 H 4.040997 4.827401 4.576624 3.416643 3.753297 21 H 4.532325 4.829350 4.092859 2.733170 2.569031 16 17 18 19 20 16 H 0.000000 17 H 2.488038 0.000000 18 H 4.303919 2.487818 0.000000 19 H 4.964018 4.301958 2.478146 0.000000 20 H 5.526767 5.894161 4.723846 2.420361 0.000000 21 H 4.803487 5.896365 5.460031 3.650109 1.762670 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.302323 0.661373 -1.479346 2 7 0 1.572419 0.474234 -0.748908 3 6 0 2.845682 -1.276491 -0.289503 4 6 0 3.330844 -0.970915 0.802500 5 7 0 2.429747 0.941163 1.309179 6 7 0 1.760159 1.049820 0.352374 7 1 0 3.911733 -1.048264 1.696562 8 1 0 2.619668 -1.763354 -1.213277 9 6 0 -0.928983 0.243296 -0.701049 10 6 0 -1.744840 1.204624 -0.092250 11 6 0 -2.866181 0.819980 0.647368 12 6 0 -3.181478 -0.533142 0.786257 13 6 0 -2.372360 -1.499805 0.181401 14 6 0 -1.254100 -1.112676 -0.557626 15 1 0 -0.627849 -1.867169 -1.027993 16 1 0 -2.615374 -2.554186 0.281843 17 1 0 -4.054249 -0.834005 1.359316 18 1 0 -3.492733 1.576898 1.111361 19 1 0 -1.504339 2.259789 -0.200568 20 1 0 0.222447 1.705369 -1.803369 21 1 0 0.418974 0.050937 -2.378901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8525756 0.5522862 0.5207449 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 616.5397050470 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999898 -0.014161 0.000155 -0.001698 Ang= -1.63 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9839163. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 462. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1504 204. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 1700 317. Error on total polarization charges = 0.00820 SCF Done: E(RB3LYP) = -512.451347843 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000083051 -0.000075651 -0.000027279 2 7 -0.000147435 0.000094630 0.000194601 3 6 0.000792282 0.000457424 0.000035938 4 6 -0.000678247 -0.000316645 -0.000206245 5 7 -0.000097350 0.000057647 0.000151148 6 7 0.000100817 -0.000092350 -0.000220855 7 1 0.000267292 0.000099012 0.000093933 8 1 -0.000303794 -0.000221332 -0.000106590 9 6 -0.000026209 -0.000013178 0.000064918 10 6 0.000006748 -0.000001265 -0.000038566 11 6 0.000003946 0.000010991 -0.000010513 12 6 0.000008539 -0.000015299 0.000004101 13 6 -0.000017936 0.000006454 -0.000026056 14 6 0.000008170 0.000000084 0.000008087 15 1 -0.000001702 -0.000005870 0.000012885 16 1 -0.000005422 0.000001216 0.000002024 17 1 -0.000004328 0.000004062 0.000005532 18 1 -0.000001087 0.000000214 0.000001670 19 1 -0.000003279 0.000001322 0.000000709 20 1 0.000022937 0.000008218 0.000011033 21 1 -0.000006993 0.000000318 0.000049527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792282 RMS 0.000172779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200600 RMS 0.000044688 Search for a saddle point. Step number 50 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 42 43 44 45 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04600 0.00018 0.00185 0.00537 0.00635 Eigenvalues --- 0.01445 0.01626 0.01771 0.02063 0.02117 Eigenvalues --- 0.02124 0.02133 0.02135 0.02139 0.02144 Eigenvalues --- 0.02232 0.02586 0.03485 0.05016 0.06549 Eigenvalues --- 0.07183 0.10387 0.13496 0.13907 0.15967 Eigenvalues --- 0.15997 0.15999 0.16001 0.16020 0.17878 Eigenvalues --- 0.21999 0.22002 0.22085 0.22513 0.23646 Eigenvalues --- 0.25008 0.25491 0.31356 0.34192 0.34207 Eigenvalues --- 0.35115 0.35137 0.35205 0.35205 0.35218 Eigenvalues --- 0.36162 0.36460 0.36474 0.41813 0.41880 Eigenvalues --- 0.45468 0.45831 0.45972 0.46353 0.66732 Eigenvalues --- 0.75395 0.87373 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 A11 1 0.65828 0.63565 0.23590 0.14537 -0.10760 A16 R7 A9 A15 A14 1 -0.10587 -0.10199 -0.09168 -0.08468 0.08452 RFO step: Lambda0=1.363538258D-07 Lambda=-9.06972698D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04333951 RMS(Int)= 0.00046007 Iteration 2 RMS(Cart)= 0.00072977 RMS(Int)= 0.00003616 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00003616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79124 -0.00008 0.00000 -0.00096 -0.00096 2.79028 R2 2.86382 0.00002 0.00000 0.00040 0.00040 2.86422 R3 2.07121 0.00001 0.00000 -0.00008 -0.00008 2.07113 R4 2.06615 -0.00003 0.00000 0.00020 0.00020 2.06635 R5 4.18193 -0.00014 0.00000 0.00301 0.00305 4.18498 R6 2.37487 -0.00012 0.00000 0.00013 0.00016 2.37503 R7 2.33075 0.00007 0.00000 0.00005 0.00003 2.33079 R8 2.01898 0.00001 0.00000 0.00007 0.00007 2.01905 R9 4.10760 0.00005 0.00000 -0.00384 -0.00388 4.10372 R10 2.02012 -0.00000 0.00000 -0.00000 -0.00000 2.02011 R11 2.21641 0.00015 0.00000 0.00043 0.00042 2.21683 R12 2.64589 0.00001 0.00000 -0.00050 -0.00050 2.64539 R13 2.64894 0.00001 0.00000 0.00043 0.00043 2.64937 R14 2.64048 -0.00001 0.00000 0.00043 0.00043 2.64091 R15 2.05533 0.00000 0.00000 0.00002 0.00002 2.05535 R16 2.63862 -0.00000 0.00000 -0.00045 -0.00045 2.63817 R17 2.05345 0.00000 0.00000 0.00002 0.00002 2.05347 R18 2.64221 -0.00001 0.00000 0.00042 0.00042 2.64263 R19 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 R20 2.63651 0.00003 0.00000 -0.00034 -0.00034 2.63617 R21 2.05352 -0.00000 0.00000 0.00001 0.00001 2.05353 R22 2.05511 0.00001 0.00000 0.00005 0.00005 2.05516 A1 1.99295 0.00005 0.00000 0.00064 0.00064 1.99359 A2 1.90662 -0.00000 0.00000 0.00114 0.00114 1.90776 A3 1.81768 -0.00007 0.00000 -0.00062 -0.00062 1.81707 A4 1.93413 -0.00002 0.00000 -0.00104 -0.00104 1.93309 A5 1.93392 0.00003 0.00000 0.00046 0.00046 1.93438 A6 1.87166 0.00001 0.00000 -0.00061 -0.00061 1.87105 A7 2.34289 -0.00020 0.00000 0.01585 0.01574 2.35862 A8 2.09877 0.00009 0.00000 0.00071 0.00045 2.09922 A9 1.66540 0.00009 0.00000 -0.00001 -0.00010 1.66530 A10 1.78659 -0.00004 0.00000 -0.00061 -0.00057 1.78602 A11 1.63013 0.00003 0.00000 0.00239 0.00238 1.63251 A12 2.86370 0.00002 0.00000 -0.00152 -0.00155 2.86216 A13 1.83512 0.00004 0.00000 0.00054 0.00052 1.83564 A14 2.78276 -0.00005 0.00000 -0.00019 -0.00018 2.78258 A15 1.66490 0.00001 0.00000 -0.00040 -0.00039 1.66451 A16 1.69915 -0.00008 0.00000 0.00239 0.00237 1.70152 A17 2.43062 -0.00001 0.00000 -0.00159 -0.00152 2.42911 A18 2.10288 -0.00004 0.00000 0.00002 0.00002 2.10289 A19 2.10349 0.00005 0.00000 -0.00005 -0.00005 2.10344 A20 2.07662 -0.00001 0.00000 0.00007 0.00007 2.07669 A21 2.10456 0.00001 0.00000 0.00007 0.00007 2.10463 A22 2.08742 -0.00000 0.00000 0.00007 0.00007 2.08748 A23 2.09120 -0.00001 0.00000 -0.00014 -0.00014 2.09106 A24 2.09513 -0.00000 0.00000 -0.00006 -0.00006 2.09507 A25 2.09093 0.00000 0.00000 -0.00009 -0.00009 2.09084 A26 2.09712 0.00000 0.00000 0.00016 0.00016 2.09728 A27 2.09011 0.00000 0.00000 -0.00004 -0.00004 2.09007 A28 2.09690 -0.00001 0.00000 0.00006 0.00006 2.09696 A29 2.09617 0.00000 0.00000 -0.00002 -0.00002 2.09615 A30 2.09571 0.00000 0.00000 0.00014 0.00014 2.09585 A31 2.09604 -0.00001 0.00000 -0.00020 -0.00020 2.09584 A32 2.09143 0.00000 0.00000 0.00005 0.00005 2.09149 A33 2.10425 -0.00001 0.00000 -0.00019 -0.00019 2.10406 A34 2.08667 0.00001 0.00000 0.00003 0.00003 2.08670 A35 2.09226 0.00000 0.00000 0.00016 0.00016 2.09242 D1 1.34986 0.00004 0.00000 0.02676 0.02679 1.37665 D2 -1.02547 0.00002 0.00000 -0.00400 -0.00403 -1.02950 D3 -2.75674 0.00005 0.00000 0.02676 0.02679 -2.72995 D4 1.15112 0.00003 0.00000 -0.00400 -0.00403 1.14708 D5 -0.76166 0.00003 0.00000 0.02625 0.02628 -0.73538 D6 -3.13699 0.00001 0.00000 -0.00451 -0.00454 -3.14153 D7 1.78246 0.00005 0.00000 0.05753 0.05752 1.83999 D8 -1.33733 0.00004 0.00000 0.05538 0.05538 -1.28195 D9 -0.37942 0.00003 0.00000 0.05634 0.05634 -0.32308 D10 2.78397 0.00002 0.00000 0.05420 0.05420 2.83818 D11 -2.45501 0.00001 0.00000 0.05748 0.05748 -2.39753 D12 0.70838 -0.00000 0.00000 0.05534 0.05534 0.76372 D13 -2.58800 -0.00006 0.00000 -0.02038 -0.02043 -2.60843 D14 0.59292 -0.00007 0.00000 -0.02214 -0.02220 0.57072 D15 -0.09205 -0.00001 0.00000 0.00402 0.00402 -0.08803 D16 3.08888 -0.00003 0.00000 0.00225 0.00225 3.09113 D17 2.76560 -0.00007 0.00000 0.02039 0.02025 2.78584 D18 0.14651 0.00003 0.00000 -0.00691 -0.00687 0.13964 D19 0.04369 -0.00001 0.00000 -0.00184 -0.00185 0.04184 D20 3.13612 0.00007 0.00000 -0.00448 -0.00448 3.13164 D21 3.04170 0.00005 0.00000 0.00544 0.00542 3.04712 D22 -0.14906 0.00013 0.00000 0.00279 0.00279 -0.14627 D23 0.00324 0.00001 0.00000 -0.00031 -0.00029 0.00295 D24 -3.12102 -0.00001 0.00000 0.00063 0.00065 -3.12037 D25 -0.12417 -0.00003 0.00000 0.00586 0.00581 -0.11836 D26 -3.12002 -0.00001 0.00000 -0.00278 -0.00278 -3.12280 D27 0.02601 -0.00001 0.00000 -0.00296 -0.00296 0.02305 D28 0.00011 0.00000 0.00000 -0.00068 -0.00068 -0.00057 D29 -3.13705 0.00000 0.00000 -0.00085 -0.00085 -3.13790 D30 3.11888 0.00001 0.00000 0.00223 0.00223 3.12111 D31 -0.02332 0.00002 0.00000 0.00271 0.00271 -0.02061 D32 -0.00124 -0.00000 0.00000 0.00012 0.00012 -0.00112 D33 3.13975 0.00000 0.00000 0.00060 0.00060 3.14035 D34 0.00124 0.00000 0.00000 0.00063 0.00063 0.00186 D35 -3.13755 -0.00000 0.00000 0.00004 0.00004 -3.13751 D36 3.13839 -0.00000 0.00000 0.00080 0.00080 3.13919 D37 -0.00040 -0.00000 0.00000 0.00022 0.00022 -0.00018 D38 -0.00146 -0.00000 0.00000 -0.00001 -0.00001 -0.00147 D39 -3.13937 -0.00000 0.00000 -0.00064 -0.00064 -3.14001 D40 3.13733 -0.00000 0.00000 0.00057 0.00057 3.13790 D41 -0.00059 -0.00000 0.00000 -0.00005 -0.00005 -0.00064 D42 0.00034 0.00000 0.00000 -0.00054 -0.00054 -0.00020 D43 -3.13635 -0.00000 0.00000 -0.00049 -0.00049 -3.13684 D44 3.13825 0.00000 0.00000 0.00008 0.00008 3.13834 D45 0.00156 -0.00000 0.00000 0.00013 0.00013 0.00170 D46 0.00102 -0.00000 0.00000 0.00049 0.00049 0.00151 D47 -3.13996 -0.00000 0.00000 0.00000 0.00000 -3.13996 D48 3.13772 0.00000 0.00000 0.00044 0.00044 3.13816 D49 -0.00326 0.00000 0.00000 -0.00005 -0.00005 -0.00331 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.174324 0.001800 NO RMS Displacement 0.043259 0.001200 NO Predicted change in Energy=-4.653434D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138548 0.795112 -0.151124 2 7 0 0.369711 0.575406 1.290575 3 6 0 0.870345 -1.175181 2.551226 4 6 0 0.327916 -0.892282 3.622213 5 7 0 -0.681260 0.997401 3.266562 6 7 0 -0.371748 1.126860 2.142463 7 1 0 0.007648 -0.987153 4.637686 8 1 0 1.451115 -1.643301 1.786289 9 6 0 -1.236427 0.375642 -0.631516 10 6 0 -2.209563 1.337604 -0.926988 11 6 0 -3.485105 0.952566 -1.348613 12 6 0 -3.799738 -0.401549 -1.476508 13 6 0 -2.833765 -1.369182 -1.182985 14 6 0 -1.560711 -0.981851 -0.764248 15 1 0 -0.811447 -1.737030 -0.538281 16 1 0 -3.071494 -2.424628 -1.284939 17 1 0 -4.790473 -0.702872 -1.805599 18 1 0 -4.229503 1.710162 -1.578228 19 1 0 -1.967764 2.393655 -0.830790 20 1 0 0.330296 1.846811 -0.392714 21 1 0 0.918139 0.203811 -0.639255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.476551 0.000000 3 C 3.423489 2.214595 0.000000 4 C 4.137780 2.755428 1.233400 0.000000 5 N 3.520452 2.277530 2.763928 2.171595 0.000000 6 N 2.372973 1.256812 2.647504 2.599254 1.173096 7 H 5.111389 3.711580 2.265594 1.068998 2.508591 8 H 3.379684 2.517504 1.068437 2.279522 3.702909 9 C 1.515680 2.512771 4.119877 4.706273 3.986202 10 C 2.531775 3.485855 5.281846 5.666252 4.476306 11 C 3.819637 4.686915 6.221414 6.530827 5.400314 12 C 4.324203 5.098578 6.215370 6.578396 5.846254 13 C 3.818841 4.490232 5.263307 5.771792 5.480188 14 C 2.533969 3.220851 4.115797 4.776607 4.575839 15 H 2.732054 3.176036 3.562183 4.395617 4.687311 16 H 4.685791 5.241696 5.640512 6.163134 6.175732 17 H 5.410775 6.152055 7.158900 7.462902 6.745619 18 H 4.685489 5.538093 7.168406 7.388326 6.047317 19 H 2.730171 3.642803 5.677102 5.991391 4.515851 20 H 1.095995 2.109855 4.253337 4.860275 3.890378 21 H 1.093467 2.040368 3.476071 4.439582 4.294562 6 7 8 9 10 6 N 0.000000 7 H 3.292283 0.000000 8 H 3.335189 3.262605 0.000000 9 C 3.001159 5.582957 4.140627 0.000000 10 C 3.583784 6.425427 5.445019 1.399881 0.000000 11 C 4.680917 7.197055 6.397844 2.429737 1.397508 12 C 5.213838 7.226513 6.305494 2.808665 2.419769 13 C 4.832221 6.488434 5.220338 2.428995 2.789597 14 C 3.782759 5.625004 4.001732 1.401986 2.413993 15 H 3.947352 5.293757 3.245242 2.157008 3.399881 16 H 5.625726 6.828245 5.522401 3.411151 3.876267 17 H 6.201632 8.038575 7.262471 3.895241 3.405377 18 H 5.391294 7.991654 7.405073 3.411116 2.154778 19 H 3.604480 6.725797 5.902106 2.155677 1.087642 20 H 2.727328 5.782765 4.264408 2.162403 2.644924 21 H 3.202153 5.485754 3.095021 2.161421 3.339281 11 12 13 14 15 11 C 0.000000 12 C 1.396058 0.000000 13 C 2.417062 1.398418 0.000000 14 C 2.790473 2.420187 1.395002 0.000000 15 H 3.878016 3.404947 2.154234 1.087545 0.000000 16 H 3.403024 2.158677 1.086682 2.152950 2.477520 17 H 2.157150 1.086578 2.158778 3.404937 4.302118 18 H 1.086647 2.157398 3.403918 3.877105 4.964647 19 H 2.155737 3.403858 3.877234 3.400612 4.299440 20 H 4.033696 4.825652 4.580221 3.422758 3.764131 21 H 4.522431 4.829681 4.104477 2.750658 2.601639 16 17 18 19 20 16 H 0.000000 17 H 2.488055 0.000000 18 H 4.303892 2.487793 0.000000 19 H 4.963903 4.301908 2.478162 0.000000 20 H 5.532941 5.892317 4.713373 2.402505 0.000000 21 H 4.821077 5.896667 5.445088 3.627746 1.762325 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294046 0.736060 -1.434081 2 7 0 1.563798 0.511122 -0.714819 3 6 0 2.885001 -1.232419 -0.369975 4 6 0 3.372753 -0.979005 0.734178 5 7 0 2.433665 0.877007 1.358006 6 7 0 1.752058 1.027922 0.415248 7 1 0 3.962605 -1.094715 1.618170 8 1 0 2.662125 -1.672452 -1.317738 9 6 0 -0.937416 0.272686 -0.681704 10 6 0 -1.793181 1.202310 -0.079098 11 6 0 -2.916964 0.776314 0.634111 12 6 0 -3.193917 -0.586833 0.752880 13 6 0 -2.344085 -1.522360 0.154424 14 6 0 -1.224146 -1.094133 -0.558589 15 1 0 -0.566224 -1.824389 -1.024014 16 1 0 -2.556998 -2.584559 0.239738 17 1 0 -4.067995 -0.919952 1.305754 18 1 0 -3.574700 1.509192 1.093541 19 1 0 -1.582196 2.265312 -0.171172 20 1 0 0.210949 1.796119 -1.699740 21 1 0 0.413235 0.177368 -2.366459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8769139 0.5471561 0.5155840 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 615.9931193124 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999789 -0.020028 0.000193 -0.004448 Ang= -2.35 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9991875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1813. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1813 588. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1813. Iteration 1 A^-1*A deviation from orthogonality is 4.96D-12 for 1624 1599. Error on total polarization charges = 0.00818 SCF Done: E(RB3LYP) = -512.451361445 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000166466 -0.000156425 0.000014557 2 7 -0.000307107 0.000309194 0.000316735 3 6 0.000785186 0.000246924 0.000154616 4 6 -0.000719090 -0.000277894 -0.000382063 5 7 -0.000044921 0.000074573 0.000066830 6 7 0.000121501 -0.000209735 -0.000140307 7 1 0.000295046 0.000143729 0.000107115 8 1 -0.000295547 -0.000079309 -0.000179969 9 6 -0.000033196 -0.000028064 0.000123746 10 6 -0.000018163 0.000010262 -0.000045727 11 6 0.000029234 0.000030323 -0.000024827 12 6 -0.000001063 -0.000039327 0.000019193 13 6 -0.000010554 0.000027817 -0.000031030 14 6 0.000031959 0.000013100 -0.000047656 15 1 -0.000025558 0.000002869 0.000029562 16 1 0.000000134 0.000000464 -0.000000926 17 1 -0.000002660 -0.000001705 0.000002950 18 1 -0.000003464 -0.000001927 0.000015060 19 1 0.000004288 -0.000036748 0.000005462 20 1 0.000041069 0.000023276 -0.000001268 21 1 -0.000013559 -0.000051395 -0.000002053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000785186 RMS 0.000185061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397196 RMS 0.000070300 Search for a saddle point. Step number 51 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 42 43 44 45 46 47 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04604 0.00022 0.00149 0.00409 0.00753 Eigenvalues --- 0.01461 0.01624 0.01756 0.02063 0.02117 Eigenvalues --- 0.02123 0.02132 0.02135 0.02139 0.02144 Eigenvalues --- 0.02236 0.02561 0.03085 0.05013 0.06550 Eigenvalues --- 0.07176 0.10388 0.13491 0.13836 0.15966 Eigenvalues --- 0.15997 0.15999 0.16000 0.16020 0.17930 Eigenvalues --- 0.21999 0.22002 0.22094 0.22512 0.23647 Eigenvalues --- 0.25010 0.25533 0.31355 0.34192 0.34207 Eigenvalues --- 0.35115 0.35137 0.35205 0.35205 0.35218 Eigenvalues --- 0.36165 0.36460 0.36474 0.41813 0.41880 Eigenvalues --- 0.45467 0.45831 0.45972 0.46353 0.66722 Eigenvalues --- 0.75364 0.87360 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 A11 1 0.65966 0.62894 0.23630 0.14534 -0.10884 A16 R7 A9 A15 A14 1 -0.10458 -0.10204 -0.09433 -0.08494 0.08440 RFO step: Lambda0=1.134578117D-07 Lambda=-1.56884938D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04273049 RMS(Int)= 0.00044924 Iteration 2 RMS(Cart)= 0.00074452 RMS(Int)= 0.00000718 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79028 -0.00011 0.00000 -0.00123 -0.00123 2.78905 R2 2.86422 0.00002 0.00000 0.00046 0.00046 2.86468 R3 2.07113 0.00003 0.00000 0.00006 0.00006 2.07119 R4 2.06635 0.00002 0.00000 0.00038 0.00038 2.06673 R5 4.18498 -0.00019 0.00000 0.00019 0.00020 4.18517 R6 2.37503 -0.00022 0.00000 -0.00018 -0.00019 2.37485 R7 2.33079 -0.00002 0.00000 -0.00017 -0.00017 2.33062 R8 2.01905 0.00000 0.00000 0.00008 0.00008 2.01914 R9 4.10372 0.00004 0.00000 0.00170 0.00170 4.10542 R10 2.02011 0.00000 0.00000 0.00001 0.00001 2.02012 R11 2.21683 0.00002 0.00000 -0.00014 -0.00014 2.21669 R12 2.64539 -0.00001 0.00000 -0.00046 -0.00046 2.64494 R13 2.64937 -0.00001 0.00000 0.00030 0.00030 2.64967 R14 2.64091 -0.00003 0.00000 0.00027 0.00027 2.64118 R15 2.05535 -0.00003 0.00000 -0.00020 -0.00020 2.05514 R16 2.63817 0.00001 0.00000 -0.00033 -0.00033 2.63784 R17 2.05347 -0.00000 0.00000 0.00000 0.00000 2.05347 R18 2.64263 -0.00002 0.00000 0.00025 0.00025 2.64288 R19 2.05333 0.00000 0.00000 0.00001 0.00001 2.05335 R20 2.63617 0.00002 0.00000 -0.00026 -0.00026 2.63592 R21 2.05353 -0.00000 0.00000 0.00001 0.00001 2.05354 R22 2.05516 -0.00001 0.00000 -0.00004 -0.00004 2.05512 A1 1.99359 0.00003 0.00000 0.00088 0.00088 1.99447 A2 1.90776 0.00000 0.00000 0.00103 0.00103 1.90879 A3 1.81707 -0.00003 0.00000 -0.00061 -0.00061 1.81646 A4 1.93309 -0.00000 0.00000 -0.00103 -0.00104 1.93205 A5 1.93438 -0.00001 0.00000 0.00019 0.00019 1.93457 A6 1.87105 0.00001 0.00000 -0.00048 -0.00048 1.87057 A7 2.35862 -0.00040 0.00000 0.00282 0.00281 2.36143 A8 2.09922 0.00022 0.00000 0.00119 0.00117 2.10038 A9 1.66530 0.00014 0.00000 0.00071 0.00070 1.66600 A10 1.78602 -0.00011 0.00000 -0.00041 -0.00042 1.78560 A11 1.63251 -0.00008 0.00000 0.00060 0.00056 1.63307 A12 2.86216 0.00020 0.00000 0.00075 0.00071 2.86287 A13 1.83564 0.00008 0.00000 0.00032 0.00032 1.83596 A14 2.78258 -0.00005 0.00000 0.00001 -0.00001 2.78257 A15 1.66451 -0.00003 0.00000 -0.00007 -0.00009 1.66442 A16 1.70152 -0.00011 0.00000 -0.00041 -0.00041 1.70111 A17 2.42911 -0.00000 0.00000 -0.00004 -0.00004 2.42907 A18 2.10289 -0.00005 0.00000 -0.00026 -0.00026 2.10263 A19 2.10344 0.00006 0.00000 0.00039 0.00039 2.10382 A20 2.07669 -0.00001 0.00000 -0.00007 -0.00007 2.07662 A21 2.10463 0.00003 0.00000 0.00027 0.00027 2.10490 A22 2.08748 -0.00003 0.00000 -0.00028 -0.00028 2.08720 A23 2.09106 0.00000 0.00000 0.00001 0.00001 2.09108 A24 2.09507 -0.00001 0.00000 -0.00014 -0.00014 2.09493 A25 2.09084 0.00000 0.00000 -0.00002 -0.00002 2.09082 A26 2.09728 0.00001 0.00000 0.00016 0.00016 2.09744 A27 2.09007 -0.00001 0.00000 -0.00013 -0.00013 2.08994 A28 2.09696 0.00000 0.00000 0.00008 0.00008 2.09704 A29 2.09615 0.00001 0.00000 0.00005 0.00005 2.09620 A30 2.09585 0.00001 0.00000 0.00027 0.00027 2.09612 A31 2.09584 -0.00001 0.00000 -0.00020 -0.00020 2.09564 A32 2.09149 -0.00000 0.00000 -0.00006 -0.00006 2.09142 A33 2.10406 -0.00001 0.00000 -0.00020 -0.00020 2.10386 A34 2.08670 0.00001 0.00000 0.00024 0.00024 2.08695 A35 2.09242 -0.00001 0.00000 -0.00004 -0.00004 2.09238 D1 1.37665 0.00004 0.00000 0.00815 0.00815 1.38480 D2 -1.02950 0.00003 0.00000 -0.00172 -0.00172 -1.03123 D3 -2.72995 0.00005 0.00000 0.00824 0.00824 -2.72171 D4 1.14708 0.00005 0.00000 -0.00162 -0.00163 1.14546 D5 -0.73538 0.00005 0.00000 0.00783 0.00783 -0.72755 D6 -3.14153 0.00005 0.00000 -0.00203 -0.00204 3.13961 D7 1.83999 0.00005 0.00000 0.05892 0.05892 1.89891 D8 -1.28195 0.00002 0.00000 0.05546 0.05546 -1.22648 D9 -0.32308 0.00003 0.00000 0.05771 0.05771 -0.26536 D10 2.83818 0.00000 0.00000 0.05425 0.05425 2.89243 D11 -2.39753 0.00002 0.00000 0.05886 0.05886 -2.33868 D12 0.76372 -0.00001 0.00000 0.05539 0.05539 0.81911 D13 -2.60843 -0.00009 0.00000 -0.00651 -0.00652 -2.61495 D14 0.57072 -0.00012 0.00000 -0.01359 -0.01359 0.55713 D15 -0.08803 -0.00000 0.00000 0.00174 0.00173 -0.08629 D16 3.09113 -0.00004 0.00000 -0.00534 -0.00533 3.08579 D17 2.78584 -0.00015 0.00000 0.00617 0.00617 2.79201 D18 0.13964 0.00006 0.00000 -0.00122 -0.00121 0.13843 D19 0.04184 -0.00002 0.00000 -0.00140 -0.00139 0.04045 D20 3.13164 0.00011 0.00000 0.01317 0.01317 -3.13837 D21 3.04712 0.00000 0.00000 0.02410 0.02410 3.07122 D22 -0.14627 0.00014 0.00000 0.03867 0.03867 -0.10760 D23 0.00295 0.00004 0.00000 0.00116 0.00116 0.00411 D24 -3.12037 -0.00000 0.00000 -0.00398 -0.00398 -3.12435 D25 -0.11836 -0.00007 0.00000 0.00054 0.00053 -0.11782 D26 -3.12280 -0.00002 0.00000 -0.00323 -0.00322 -3.12602 D27 0.02305 -0.00002 0.00000 -0.00342 -0.00342 0.01963 D28 -0.00057 0.00001 0.00000 0.00019 0.00019 -0.00038 D29 -3.13790 0.00001 0.00000 -0.00000 -0.00000 -3.13791 D30 3.12111 0.00002 0.00000 0.00262 0.00262 3.12373 D31 -0.02061 0.00003 0.00000 0.00433 0.00433 -0.01628 D32 -0.00112 -0.00001 0.00000 -0.00079 -0.00079 -0.00191 D33 3.14035 0.00001 0.00000 0.00092 0.00092 3.14127 D34 0.00186 0.00000 0.00000 0.00048 0.00048 0.00235 D35 -3.13751 -0.00001 0.00000 -0.00058 -0.00058 -3.13809 D36 3.13919 -0.00000 0.00000 0.00067 0.00068 3.13987 D37 -0.00018 -0.00001 0.00000 -0.00039 -0.00039 -0.00057 D38 -0.00147 -0.00001 0.00000 -0.00056 -0.00056 -0.00203 D39 -3.14001 -0.00001 0.00000 -0.00093 -0.00093 -3.14094 D40 3.13790 0.00000 0.00000 0.00051 0.00051 3.13841 D41 -0.00064 0.00000 0.00000 0.00013 0.00013 -0.00051 D42 -0.00020 0.00001 0.00000 -0.00004 -0.00004 -0.00024 D43 -3.13684 -0.00000 0.00000 -0.00042 -0.00042 -3.13726 D44 3.13834 0.00001 0.00000 0.00034 0.00034 3.13867 D45 0.00170 -0.00000 0.00000 -0.00004 -0.00004 0.00166 D46 0.00151 -0.00000 0.00000 0.00072 0.00072 0.00223 D47 -3.13996 -0.00002 0.00000 -0.00099 -0.00099 -3.14095 D48 3.13816 0.00001 0.00000 0.00109 0.00109 3.13925 D49 -0.00331 -0.00001 0.00000 -0.00062 -0.00062 -0.00393 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.169729 0.001800 NO RMS Displacement 0.042729 0.001200 NO Predicted change in Energy=-7.968383D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124798 0.815622 -0.137128 2 7 0 0.360932 0.574673 1.299698 3 6 0 0.896502 -1.184701 2.533658 4 6 0 0.354865 -0.925027 3.610811 5 7 0 -0.684771 0.954827 3.286734 6 7 0 -0.383472 1.103876 2.162911 7 1 0 0.045280 -1.036389 4.627927 8 1 0 1.474940 -1.636799 1.757341 9 6 0 -1.245921 0.388482 -0.623645 10 6 0 -2.206689 1.345921 -0.968935 11 6 0 -3.477490 0.955316 -1.400126 12 6 0 -3.799690 -0.400085 -1.487096 13 6 0 -2.845805 -1.363476 -1.143686 14 6 0 -1.577444 -0.970753 -0.716274 15 1 0 -0.838171 -1.722839 -0.450668 16 1 0 -3.089630 -2.420166 -1.213276 17 1 0 -4.786859 -0.705970 -1.822651 18 1 0 -4.212308 1.709681 -1.668045 19 1 0 -1.958973 2.402878 -0.904057 20 1 0 0.303645 1.873214 -0.362484 21 1 0 0.910980 0.241714 -0.635784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.475901 0.000000 3 C 3.424897 2.214698 0.000000 4 C 4.138821 2.755065 1.233312 0.000000 5 N 3.521024 2.277351 2.764983 2.172492 0.000000 6 N 2.373101 1.256714 2.648277 2.599616 1.173020 7 H 5.112926 3.711100 2.265510 1.069004 2.509326 8 H 3.380276 2.518146 1.068481 2.279591 3.704041 9 C 1.515921 2.513143 4.127159 4.713643 3.990826 10 C 2.531591 3.512008 5.319962 5.717765 4.536508 11 C 3.819838 4.708229 6.259883 6.582714 5.455816 12 C 4.324577 5.101681 6.231878 6.597314 5.859007 13 C 3.819176 4.473221 5.249731 5.748196 5.447312 14 C 2.534596 3.195276 4.090017 4.739153 4.530872 15 H 2.733020 3.127329 3.493548 4.307603 4.600174 16 H 4.686253 5.214449 5.608487 6.113247 6.117517 17 H 5.411156 6.155393 7.176851 7.483837 6.759525 18 H 4.685460 5.568686 7.220227 7.461037 6.128878 19 H 2.729408 3.685218 5.730824 6.067358 4.613369 20 H 1.096026 2.110056 4.253229 4.860025 3.890654 21 H 1.093668 2.039486 3.475663 4.438932 4.294310 6 7 8 9 10 6 N 0.000000 7 H 3.292547 0.000000 8 H 3.336088 3.262619 0.000000 9 C 3.003415 5.592536 4.144145 0.000000 10 C 3.631964 6.486265 5.466589 1.399640 0.000000 11 C 4.721255 7.260456 6.419908 2.429841 1.397653 12 C 5.220632 7.251357 6.314868 2.808758 2.419645 13 C 4.804632 6.463503 5.211477 2.428874 2.789236 14 C 3.744244 5.585519 3.984901 1.402144 2.413870 15 H 3.876579 5.200367 3.198935 2.157280 3.399814 16 H 5.580395 6.772159 5.502138 3.411075 3.875913 17 H 6.208870 8.066517 7.272751 3.895342 3.405344 18 H 5.450065 8.081288 7.434849 3.411127 2.154897 19 H 3.684550 6.815309 5.932435 2.155195 1.087534 20 H 2.727935 5.782451 4.264479 2.161895 2.635830 21 H 3.201816 5.485402 3.094174 2.161922 3.324172 11 12 13 14 15 11 C 0.000000 12 C 1.395882 0.000000 13 C 2.416937 1.398553 0.000000 14 C 2.790622 2.420374 1.394866 0.000000 15 H 3.878143 3.405064 2.154068 1.087522 0.000000 16 H 3.402827 2.158679 1.086687 2.152792 2.477277 17 H 2.157046 1.086585 2.158935 3.405074 4.302150 18 H 1.086648 2.157338 3.403906 3.877255 4.964776 19 H 2.155786 3.403641 3.876766 3.400326 4.299221 20 H 4.026937 4.823899 4.583173 3.428092 3.774006 21 H 4.511332 4.829808 4.116798 2.769261 2.636904 16 17 18 19 20 16 H 0.000000 17 H 2.488050 0.000000 18 H 4.303819 2.487847 0.000000 19 H 4.963442 4.301824 2.478249 0.000000 20 H 5.538166 5.890460 4.703729 2.386061 0.000000 21 H 4.839833 5.896789 5.428495 3.602669 1.762197 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.288809 0.826148 -1.379406 2 7 0 1.559884 0.560366 -0.677969 3 6 0 2.899208 -1.189399 -0.455660 4 6 0 3.389273 -1.005154 0.661008 5 7 0 2.437096 0.798135 1.410162 6 7 0 1.749504 1.004139 0.482393 7 1 0 3.987795 -1.170983 1.531090 8 1 0 2.670843 -1.571753 -1.426899 9 6 0 -0.940665 0.309837 -0.658411 10 6 0 -1.836887 1.200592 -0.056469 11 6 0 -2.961437 0.726691 0.624880 12 6 0 -3.198067 -0.646198 0.712448 13 6 0 -2.307487 -1.543357 0.114181 14 6 0 -1.187460 -1.067419 -0.567489 15 1 0 -0.497535 -1.768138 -1.031924 16 1 0 -2.488722 -2.613061 0.175628 17 1 0 -4.072034 -1.016762 1.241154 18 1 0 -3.650414 1.430095 1.084595 19 1 0 -1.656873 2.271004 -0.123868 20 1 0 0.199948 1.900747 -1.575906 21 1 0 0.409879 0.329918 -2.346468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8927476 0.5452952 0.5129620 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 615.8509947281 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999689 -0.024664 0.000413 -0.003666 Ang= -2.86 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9871788. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 464. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1498 203. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 464. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-12 for 1604 1589. Error on total polarization charges = 0.00818 SCF Done: E(RB3LYP) = -512.451372212 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000187506 -0.000176718 -0.000005710 2 7 -0.000192550 0.000305225 0.000209990 3 6 0.000504786 0.000068892 0.000062142 4 6 -0.000493960 -0.000206345 -0.000214448 5 7 -0.000068541 0.000054658 0.000100360 6 7 0.000098065 -0.000186936 -0.000124957 7 1 0.000202672 0.000129372 0.000073301 8 1 -0.000192010 0.000047717 -0.000109107 9 6 -0.000055664 -0.000015087 0.000098372 10 6 -0.000031294 0.000012418 -0.000031933 11 6 0.000029031 -0.000001795 -0.000021580 12 6 -0.000018301 -0.000015767 -0.000012233 13 6 0.000012951 0.000007667 -0.000025443 14 6 0.000002353 0.000007574 -0.000019545 15 1 -0.000043091 0.000035072 0.000008311 16 1 0.000013283 -0.000003715 -0.000008740 17 1 0.000002225 -0.000009084 0.000003060 18 1 -0.000000882 -0.000001427 0.000015014 19 1 0.000016478 0.000024785 0.000057374 20 1 0.000046740 -0.000015940 -0.000029606 21 1 -0.000019800 -0.000060567 -0.000024621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504786 RMS 0.000129916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247854 RMS 0.000052496 Search for a saddle point. Step number 52 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04605 0.00066 0.00094 0.00289 0.00868 Eigenvalues --- 0.01472 0.01613 0.01744 0.02067 0.02116 Eigenvalues --- 0.02123 0.02131 0.02135 0.02139 0.02144 Eigenvalues --- 0.02238 0.02522 0.02897 0.05012 0.06551 Eigenvalues --- 0.07188 0.10389 0.13492 0.13808 0.15964 Eigenvalues --- 0.15997 0.15999 0.16000 0.16020 0.17841 Eigenvalues --- 0.21998 0.22002 0.22088 0.22512 0.23648 Eigenvalues --- 0.25013 0.25540 0.31354 0.34192 0.34207 Eigenvalues --- 0.35115 0.35137 0.35205 0.35205 0.35218 Eigenvalues --- 0.36167 0.36460 0.36474 0.41813 0.41880 Eigenvalues --- 0.45465 0.45831 0.45971 0.46353 0.66710 Eigenvalues --- 0.75323 0.87340 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 A11 1 0.65797 0.62581 0.23666 0.14359 -0.10926 A16 R7 A9 A14 A15 1 -0.10408 -0.10213 -0.09584 0.08599 -0.08576 RFO step: Lambda0=2.223851079D-08 Lambda=-9.88802985D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01562546 RMS(Int)= 0.00006505 Iteration 2 RMS(Cart)= 0.00010457 RMS(Int)= 0.00000531 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78905 -0.00006 0.00000 0.00005 0.00005 2.78910 R2 2.86468 0.00004 0.00000 -0.00005 -0.00005 2.86462 R3 2.07119 -0.00000 0.00000 0.00005 0.00005 2.07124 R4 2.06673 0.00003 0.00000 -0.00008 -0.00008 2.06665 R5 4.18517 -0.00014 0.00000 0.00181 0.00181 4.18699 R6 2.37485 -0.00014 0.00000 -0.00040 -0.00040 2.37444 R7 2.33062 0.00004 0.00000 0.00009 0.00009 2.33072 R8 2.01914 -0.00005 0.00000 -0.00016 -0.00016 2.01898 R9 4.10542 0.00003 0.00000 0.00133 0.00133 4.10674 R10 2.02012 -0.00000 0.00000 0.00004 0.00004 2.02017 R11 2.21669 0.00007 0.00000 0.00003 0.00002 2.21671 R12 2.64494 0.00001 0.00000 0.00022 0.00022 2.64515 R13 2.64967 -0.00003 0.00000 -0.00020 -0.00020 2.64947 R14 2.64118 0.00001 0.00000 -0.00011 -0.00011 2.64107 R15 2.05514 0.00003 0.00000 0.00010 0.00010 2.05524 R16 2.63784 0.00002 0.00000 0.00019 0.00019 2.63802 R17 2.05347 -0.00000 0.00000 -0.00002 -0.00002 2.05345 R18 2.64288 -0.00001 0.00000 -0.00015 -0.00015 2.64273 R19 2.05335 0.00000 0.00000 -0.00000 -0.00000 2.05335 R20 2.63592 -0.00002 0.00000 0.00010 0.00010 2.63602 R21 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 R22 2.05512 -0.00005 0.00000 -0.00011 -0.00011 2.05501 A1 1.99447 0.00002 0.00000 -0.00013 -0.00013 1.99434 A2 1.90879 -0.00001 0.00000 -0.00040 -0.00040 1.90839 A3 1.81646 0.00003 0.00000 0.00028 0.00028 1.81674 A4 1.93205 -0.00002 0.00000 0.00004 0.00004 1.93209 A5 1.93457 -0.00001 0.00000 -0.00000 -0.00000 1.93456 A6 1.87057 -0.00000 0.00000 0.00024 0.00024 1.87081 A7 2.36143 -0.00025 0.00000 -0.00582 -0.00583 2.35560 A8 2.10038 0.00014 0.00000 0.00135 0.00133 2.10171 A9 1.66600 0.00007 0.00000 0.00004 0.00004 1.66604 A10 1.78560 -0.00005 0.00000 -0.00114 -0.00114 1.78446 A11 1.63307 -0.00013 0.00000 -0.00156 -0.00157 1.63149 A12 2.86287 0.00018 0.00000 0.00307 0.00306 2.86592 A13 1.83596 0.00004 0.00000 0.00100 0.00100 1.83696 A14 2.78257 -0.00000 0.00000 -0.00152 -0.00153 2.78104 A15 1.66442 -0.00004 0.00000 0.00066 0.00065 1.66507 A16 1.70111 -0.00009 0.00000 -0.00098 -0.00098 1.70014 A17 2.42907 0.00003 0.00000 0.00084 0.00085 2.42991 A18 2.10263 -0.00003 0.00000 -0.00011 -0.00011 2.10252 A19 2.10382 0.00004 0.00000 0.00016 0.00016 2.10398 A20 2.07662 -0.00001 0.00000 -0.00005 -0.00005 2.07657 A21 2.10490 -0.00001 0.00000 -0.00008 -0.00008 2.10482 A22 2.08720 -0.00002 0.00000 -0.00009 -0.00009 2.08711 A23 2.09108 0.00003 0.00000 0.00017 0.00017 2.09124 A24 2.09493 0.00001 0.00000 0.00008 0.00008 2.09501 A25 2.09082 -0.00001 0.00000 -0.00001 -0.00001 2.09081 A26 2.09744 -0.00000 0.00000 -0.00007 -0.00007 2.09736 A27 2.08994 -0.00002 0.00000 -0.00003 -0.00003 2.08992 A28 2.09704 0.00002 0.00000 0.00006 0.00006 2.09710 A29 2.09620 -0.00000 0.00000 -0.00003 -0.00003 2.09617 A30 2.09612 0.00000 0.00000 -0.00007 -0.00007 2.09605 A31 2.09564 0.00001 0.00000 0.00013 0.00013 2.09576 A32 2.09142 -0.00001 0.00000 -0.00006 -0.00006 2.09137 A33 2.10386 0.00003 0.00000 0.00014 0.00014 2.10400 A34 2.08695 -0.00001 0.00000 -0.00004 -0.00004 2.08690 A35 2.09238 -0.00001 0.00000 -0.00010 -0.00010 2.09228 D1 1.38480 0.00006 0.00000 -0.00477 -0.00477 1.38003 D2 -1.03123 0.00007 0.00000 0.00395 0.00395 -1.02728 D3 -2.72171 0.00004 0.00000 -0.00513 -0.00512 -2.72683 D4 1.14546 0.00005 0.00000 0.00359 0.00359 1.14905 D5 -0.72755 0.00005 0.00000 -0.00488 -0.00488 -0.73243 D6 3.13961 0.00006 0.00000 0.00384 0.00383 -3.13974 D7 1.89891 -0.00004 0.00000 -0.02280 -0.02280 1.87611 D8 -1.22648 -0.00006 0.00000 -0.02269 -0.02269 -1.24917 D9 -0.26536 -0.00002 0.00000 -0.02220 -0.02220 -0.28756 D10 2.89243 -0.00004 0.00000 -0.02209 -0.02209 2.87034 D11 -2.33868 0.00000 0.00000 -0.02252 -0.02252 -2.36120 D12 0.81911 -0.00002 0.00000 -0.02241 -0.02241 0.79670 D13 -2.61495 -0.00004 0.00000 0.00488 0.00486 -2.61009 D14 0.55713 -0.00006 0.00000 0.00134 0.00135 0.55848 D15 -0.08629 -0.00000 0.00000 -0.00148 -0.00148 -0.08778 D16 3.08579 -0.00002 0.00000 -0.00502 -0.00500 3.08080 D17 2.79201 -0.00010 0.00000 -0.00601 -0.00602 2.78599 D18 0.13843 0.00004 0.00000 0.00233 0.00235 0.14077 D19 0.04045 -0.00001 0.00000 0.00078 0.00078 0.04123 D20 -3.13837 0.00009 0.00000 0.01131 0.01131 -3.12707 D21 3.07122 -0.00002 0.00000 0.01250 0.01251 3.08373 D22 -0.10760 0.00009 0.00000 0.02304 0.02304 -0.08456 D23 0.00411 0.00002 0.00000 -0.00014 -0.00014 0.00397 D24 -3.12435 -0.00001 0.00000 -0.00380 -0.00381 -3.12816 D25 -0.11782 -0.00004 0.00000 -0.00189 -0.00190 -0.11973 D26 -3.12602 -0.00004 0.00000 -0.00005 -0.00005 -3.12607 D27 0.01963 -0.00005 0.00000 -0.00042 -0.00042 0.01921 D28 -0.00038 -0.00001 0.00000 -0.00015 -0.00015 -0.00053 D29 -3.13791 -0.00002 0.00000 -0.00053 -0.00053 -3.13843 D30 3.12373 0.00005 0.00000 0.00058 0.00058 3.12431 D31 -0.01628 0.00003 0.00000 -0.00042 -0.00042 -0.01670 D32 -0.00191 0.00002 0.00000 0.00069 0.00069 -0.00122 D33 3.14127 0.00001 0.00000 -0.00031 -0.00031 3.14096 D34 0.00235 -0.00000 0.00000 -0.00041 -0.00041 0.00194 D35 -3.13809 -0.00001 0.00000 -0.00012 -0.00012 -3.13821 D36 3.13987 0.00001 0.00000 -0.00003 -0.00003 3.13984 D37 -0.00057 0.00000 0.00000 0.00026 0.00026 -0.00032 D38 -0.00203 0.00001 0.00000 0.00043 0.00043 -0.00160 D39 -3.14094 0.00000 0.00000 0.00039 0.00039 -3.14055 D40 3.13841 0.00001 0.00000 0.00014 0.00014 3.13855 D41 -0.00051 0.00001 0.00000 0.00011 0.00011 -0.00040 D42 -0.00024 0.00000 0.00000 0.00011 0.00011 -0.00014 D43 -3.13726 -0.00000 0.00000 0.00015 0.00015 -3.13711 D44 3.13867 0.00001 0.00000 0.00014 0.00014 3.13881 D45 0.00166 0.00001 0.00000 0.00019 0.00019 0.00184 D46 0.00223 -0.00002 0.00000 -0.00067 -0.00067 0.00156 D47 -3.14095 -0.00000 0.00000 0.00033 0.00033 -3.14062 D48 3.13925 -0.00001 0.00000 -0.00071 -0.00071 3.13854 D49 -0.00393 -0.00000 0.00000 0.00029 0.00029 -0.00364 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.061936 0.001800 NO RMS Displacement 0.015658 0.001200 NO Predicted change in Energy=-4.954816D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130525 0.808767 -0.141706 2 7 0 0.364966 0.579047 1.297263 3 6 0 0.885098 -1.181819 2.537405 4 6 0 0.342346 -0.914302 3.612132 5 7 0 -0.684418 0.972033 3.280052 6 7 0 -0.378941 1.114824 2.156531 7 1 0 0.033316 -1.019233 4.630123 8 1 0 1.458608 -1.640485 1.761399 9 6 0 -1.241960 0.383718 -0.624974 10 6 0 -2.207374 1.342765 -0.952871 11 6 0 -3.479671 0.953910 -1.381033 12 6 0 -3.798736 -0.401296 -1.482910 13 6 0 -2.840320 -1.366129 -1.156930 14 6 0 -1.570601 -0.975061 -0.731862 15 1 0 -0.827723 -1.728283 -0.480137 16 1 0 -3.081495 -2.422590 -1.238258 17 1 0 -4.786994 -0.705803 -1.816507 18 1 0 -4.218143 1.709429 -1.635270 19 1 0 -1.962030 2.399552 -0.876347 20 1 0 0.314066 1.863739 -0.375546 21 1 0 0.914202 0.227218 -0.635329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.475929 0.000000 3 C 3.421907 2.215657 0.000000 4 C 4.135835 2.754854 1.233362 0.000000 5 N 3.521253 2.277520 2.766583 2.173196 0.000000 6 N 2.373841 1.256502 2.649043 2.599303 1.173032 7 H 5.110909 3.711125 2.265267 1.069026 2.510572 8 H 3.374085 2.517499 1.068398 2.280043 3.704608 9 C 1.515892 2.513038 4.120184 4.706160 3.988257 10 C 2.531583 3.501899 5.302728 5.695144 4.513809 11 C 3.819753 4.700534 6.242331 6.559704 5.435023 12 C 4.324601 5.101652 6.221772 6.585680 5.854128 13 C 3.819263 4.481142 5.249840 5.751300 5.459096 14 C 2.534592 3.206091 4.094058 4.746929 4.546642 15 H 2.733020 3.147289 3.512540 4.333392 4.631551 16 H 4.686274 5.226546 5.615069 6.125675 6.138776 17 H 5.411180 6.155412 7.166293 7.471527 6.754345 18 H 4.685385 5.557193 7.198166 7.430830 6.098471 19 H 2.729300 3.667932 5.708420 6.036407 4.576653 20 H 1.096054 2.109814 4.252856 4.860029 3.893008 21 H 1.093623 2.039695 3.471667 4.435201 4.294245 6 7 8 9 10 6 N 0.000000 7 H 3.292842 0.000000 8 H 3.335333 3.262972 0.000000 9 C 3.002680 5.586649 4.133430 0.000000 10 C 3.614348 6.462936 5.450364 1.399753 0.000000 11 C 4.706886 7.236599 6.402528 2.429834 1.397594 12 C 5.219115 7.241246 6.300858 2.808809 2.419736 13 C 4.815864 6.470557 5.203143 2.428929 2.789331 14 C 3.759055 5.596908 3.979353 1.402038 2.413844 15 H 3.903420 5.230573 3.203046 2.157109 3.399743 16 H 5.598365 6.790387 5.497470 3.411066 3.876007 17 H 6.207306 8.055598 7.258277 3.895391 3.405427 18 H 5.428700 8.048332 7.415173 3.411139 2.154833 19 H 3.654456 6.781645 5.914421 2.155290 1.087588 20 H 2.729936 5.783344 4.260997 2.161919 2.638632 21 H 3.202272 5.482206 3.086907 2.161860 3.330092 11 12 13 14 15 11 C 0.000000 12 C 1.395982 0.000000 13 C 2.416935 1.398473 0.000000 14 C 2.790502 2.420303 1.394921 0.000000 15 H 3.877964 3.404904 2.154008 1.087463 0.000000 16 H 3.402893 2.158684 1.086687 2.152807 2.477155 17 H 2.157169 1.086584 2.158845 3.405017 4.301997 18 H 1.086640 2.157377 3.403860 3.877127 4.964589 19 H 2.155880 3.403845 3.876915 3.400310 4.299146 20 H 4.028801 4.824084 4.581786 3.426035 3.770576 21 H 4.515560 4.829619 4.111844 2.762072 2.623428 16 17 18 19 20 16 H 0.000000 17 H 2.488062 0.000000 18 H 4.303855 2.487928 0.000000 19 H 4.963590 4.302040 2.478362 0.000000 20 H 5.535948 5.890648 4.706553 2.391341 0.000000 21 H 4.832246 5.896554 5.434869 3.612456 1.762342 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.291687 0.794328 -1.400020 2 7 0 1.562456 0.546018 -0.691603 3 6 0 2.890102 -1.207778 -0.425721 4 6 0 3.378759 -0.999503 0.687391 5 7 0 2.435873 0.826954 1.392939 6 7 0 1.751581 1.014554 0.458832 7 1 0 3.977997 -1.147082 1.560289 8 1 0 2.656970 -1.611855 -1.386890 9 6 0 -0.938049 0.296605 -0.666569 10 6 0 -1.819842 1.201499 -0.064142 11 6 0 -2.944504 0.744802 0.628557 12 6 0 -3.196134 -0.624796 0.726801 13 6 0 -2.320111 -1.535852 0.128229 14 6 0 -1.199521 -1.077032 -0.564278 15 1 0 -0.521130 -1.788538 -1.029168 16 1 0 -2.513006 -2.603019 0.197759 17 1 0 -4.070460 -0.981971 1.264058 18 1 0 -3.622125 1.458930 1.088597 19 1 0 -1.628068 2.269362 -0.139903 20 1 0 0.203378 1.863803 -1.623089 21 1 0 0.412757 0.274043 -2.354305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8851538 0.5464758 0.5142411 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 615.9419277104 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999961 0.008761 -0.000136 0.001494 Ang= 1.02 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10090668. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 703. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1074 441. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 703. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-12 for 1626 1607. Error on total polarization charges = 0.00818 SCF Done: E(RB3LYP) = -512.451378584 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000012155 -0.000033453 0.000040214 2 7 -0.000026276 0.000070272 0.000156792 3 6 0.000213765 0.000214031 0.000151300 4 6 -0.000218747 -0.000302955 -0.000220209 5 7 -0.000034785 0.000109724 -0.000043075 6 7 0.000022884 -0.000166258 -0.000033924 7 1 0.000117370 0.000110723 0.000042016 8 1 -0.000090670 0.000016584 -0.000085406 9 6 -0.000028549 0.000026007 0.000024087 10 6 -0.000025277 0.000004122 0.000005964 11 6 0.000013178 0.000007483 -0.000003526 12 6 0.000000273 0.000003046 0.000008514 13 6 -0.000000937 0.000002532 0.000003169 14 6 0.000019694 0.000000310 -0.000052601 15 1 0.000002981 -0.000007343 0.000017694 16 1 0.000002029 0.000000731 -0.000002969 17 1 0.000003716 0.000003268 -0.000004941 18 1 -0.000003946 0.000002690 0.000004599 19 1 -0.000003993 -0.000004933 0.000000412 20 1 0.000058862 -0.000015290 -0.000024162 21 1 -0.000033726 -0.000041292 0.000016052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302955 RMS 0.000083361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147016 RMS 0.000033228 Search for a saddle point. Step number 53 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 42 43 44 45 46 47 48 49 50 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04602 0.00073 0.00113 0.00199 0.00905 Eigenvalues --- 0.01469 0.01591 0.01731 0.02065 0.02115 Eigenvalues --- 0.02124 0.02131 0.02135 0.02139 0.02145 Eigenvalues --- 0.02238 0.02494 0.02857 0.05014 0.06551 Eigenvalues --- 0.07191 0.10389 0.13488 0.13764 0.15964 Eigenvalues --- 0.15997 0.15999 0.16000 0.16020 0.17720 Eigenvalues --- 0.21997 0.22002 0.22067 0.22511 0.23647 Eigenvalues --- 0.25012 0.25520 0.31354 0.34192 0.34207 Eigenvalues --- 0.35115 0.35137 0.35205 0.35205 0.35217 Eigenvalues --- 0.36166 0.36460 0.36474 0.41813 0.41880 Eigenvalues --- 0.45464 0.45831 0.45971 0.46353 0.66694 Eigenvalues --- 0.75301 0.87326 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 A11 1 0.65619 0.62722 0.23703 0.14353 -0.10954 A16 R7 A9 A14 A15 1 -0.10485 -0.10217 -0.09546 0.08658 -0.08608 RFO step: Lambda0=6.115106053D-09 Lambda=-6.54813415D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01012656 RMS(Int)= 0.00002988 Iteration 2 RMS(Cart)= 0.00004536 RMS(Int)= 0.00000575 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78910 -0.00004 0.00000 -0.00004 -0.00004 2.78906 R2 2.86462 0.00001 0.00000 -0.00002 -0.00002 2.86460 R3 2.07124 -0.00000 0.00000 0.00008 0.00008 2.07132 R4 2.06665 -0.00001 0.00000 -0.00011 -0.00011 2.06653 R5 4.18699 -0.00015 0.00000 -0.00217 -0.00216 4.18482 R6 2.37444 -0.00013 0.00000 -0.00031 -0.00031 2.37413 R7 2.33072 -0.00011 0.00000 0.00007 0.00008 2.33079 R8 2.01898 0.00000 0.00000 -0.00001 -0.00001 2.01897 R9 4.10674 0.00007 0.00000 0.00215 0.00215 4.10889 R10 2.02017 -0.00000 0.00000 0.00001 0.00001 2.02018 R11 2.21671 -0.00006 0.00000 -0.00021 -0.00021 2.21650 R12 2.64515 0.00001 0.00000 0.00026 0.00026 2.64541 R13 2.64947 0.00000 0.00000 -0.00016 -0.00016 2.64931 R14 2.64107 -0.00002 0.00000 -0.00023 -0.00023 2.64084 R15 2.05524 -0.00001 0.00000 -0.00003 -0.00003 2.05522 R16 2.63802 -0.00000 0.00000 0.00013 0.00013 2.63816 R17 2.05345 0.00000 0.00000 0.00001 0.00001 2.05347 R18 2.64273 0.00000 0.00000 -0.00013 -0.00013 2.64260 R19 2.05335 -0.00000 0.00000 -0.00002 -0.00002 2.05333 R20 2.63602 -0.00000 0.00000 0.00016 0.00016 2.63618 R21 2.05354 -0.00000 0.00000 -0.00001 -0.00001 2.05353 R22 2.05501 0.00001 0.00000 0.00008 0.00008 2.05509 A1 1.99434 0.00002 0.00000 0.00034 0.00034 1.99467 A2 1.90839 -0.00000 0.00000 -0.00003 -0.00003 1.90836 A3 1.81674 -0.00001 0.00000 -0.00017 -0.00017 1.81657 A4 1.93209 -0.00000 0.00000 0.00019 0.00019 1.93228 A5 1.93456 -0.00001 0.00000 -0.00034 -0.00034 1.93422 A6 1.87081 -0.00000 0.00000 -0.00002 -0.00002 1.87079 A7 2.35560 -0.00007 0.00000 -0.00527 -0.00528 2.35032 A8 2.10171 0.00001 0.00000 0.00021 0.00019 2.10190 A9 1.66604 0.00004 0.00000 0.00067 0.00067 1.66671 A10 1.78446 0.00000 0.00000 -0.00010 -0.00010 1.78436 A11 1.63149 -0.00009 0.00000 -0.00159 -0.00161 1.62989 A12 2.86592 0.00009 0.00000 0.00210 0.00209 2.86801 A13 1.83696 -0.00001 0.00000 0.00011 0.00010 1.83706 A14 2.78104 0.00005 0.00000 -0.00052 -0.00054 2.78050 A15 1.66507 -0.00004 0.00000 0.00055 0.00054 1.66560 A16 1.70014 -0.00006 0.00000 -0.00143 -0.00142 1.69871 A17 2.42991 0.00003 0.00000 0.00060 0.00060 2.43051 A18 2.10252 0.00000 0.00000 -0.00011 -0.00011 2.10241 A19 2.10398 -0.00001 0.00000 0.00008 0.00008 2.10405 A20 2.07657 0.00000 0.00000 0.00002 0.00002 2.07659 A21 2.10482 0.00000 0.00000 0.00001 0.00001 2.10483 A22 2.08711 0.00000 0.00000 -0.00001 -0.00001 2.08710 A23 2.09124 -0.00000 0.00000 0.00000 0.00000 2.09125 A24 2.09501 -0.00000 0.00000 -0.00004 -0.00004 2.09496 A25 2.09081 0.00000 0.00000 0.00009 0.00009 2.09090 A26 2.09736 0.00000 0.00000 -0.00004 -0.00004 2.09732 A27 2.08992 0.00001 0.00000 0.00007 0.00007 2.08998 A28 2.09710 -0.00000 0.00000 -0.00011 -0.00011 2.09699 A29 2.09617 -0.00000 0.00000 0.00004 0.00004 2.09621 A30 2.09605 0.00000 0.00000 -0.00001 -0.00001 2.09603 A31 2.09576 -0.00000 0.00000 0.00009 0.00009 2.09585 A32 2.09137 -0.00000 0.00000 -0.00008 -0.00008 2.09129 A33 2.10400 -0.00001 0.00000 -0.00004 -0.00004 2.10396 A34 2.08690 0.00000 0.00000 0.00012 0.00012 2.08702 A35 2.09228 0.00000 0.00000 -0.00008 -0.00008 2.09220 D1 1.38003 0.00004 0.00000 -0.00045 -0.00045 1.37958 D2 -1.02728 0.00005 0.00000 0.00790 0.00790 -1.01938 D3 -2.72683 0.00005 0.00000 0.00002 0.00003 -2.72680 D4 1.14905 0.00006 0.00000 0.00838 0.00838 1.15742 D5 -0.73243 0.00004 0.00000 -0.00010 -0.00010 -0.73252 D6 -3.13974 0.00005 0.00000 0.00825 0.00825 -3.13149 D7 1.87611 -0.00000 0.00000 -0.01647 -0.01647 1.85964 D8 -1.24917 -0.00001 0.00000 -0.01566 -0.01566 -1.26483 D9 -0.28756 -0.00001 0.00000 -0.01684 -0.01684 -0.30440 D10 2.87034 -0.00002 0.00000 -0.01603 -0.01603 2.85431 D11 -2.36120 -0.00001 0.00000 -0.01671 -0.01671 -2.37791 D12 0.79670 -0.00001 0.00000 -0.01590 -0.01590 0.78079 D13 -2.61009 0.00001 0.00000 0.00646 0.00644 -2.60365 D14 0.55848 -0.00000 0.00000 0.00208 0.00209 0.56057 D15 -0.08778 0.00000 0.00000 -0.00010 -0.00011 -0.08788 D16 3.08080 -0.00001 0.00000 -0.00448 -0.00446 3.07634 D17 2.78599 -0.00003 0.00000 -0.00600 -0.00601 2.77999 D18 0.14077 0.00002 0.00000 0.00190 0.00191 0.14268 D19 0.04123 -0.00001 0.00000 -0.00054 -0.00054 0.04069 D20 -3.12707 0.00006 0.00000 0.01553 0.01553 -3.11154 D21 3.08373 -0.00001 0.00000 0.01484 0.01485 3.09858 D22 -0.08456 0.00006 0.00000 0.03092 0.03092 -0.05365 D23 0.00397 0.00001 0.00000 0.00128 0.00128 0.00525 D24 -3.12816 -0.00001 0.00000 -0.00439 -0.00440 -3.13257 D25 -0.11973 -0.00002 0.00000 -0.00210 -0.00211 -0.12183 D26 -3.12607 -0.00000 0.00000 0.00124 0.00124 -3.12483 D27 0.01921 -0.00000 0.00000 0.00131 0.00131 0.02052 D28 -0.00053 0.00000 0.00000 0.00044 0.00044 -0.00009 D29 -3.13843 0.00000 0.00000 0.00051 0.00051 -3.13792 D30 3.12431 0.00000 0.00000 -0.00139 -0.00139 3.12292 D31 -0.01670 0.00001 0.00000 -0.00077 -0.00077 -0.01747 D32 -0.00122 -0.00000 0.00000 -0.00059 -0.00059 -0.00181 D33 3.14096 0.00001 0.00000 0.00003 0.00003 3.14098 D34 0.00194 0.00000 0.00000 -0.00011 -0.00011 0.00183 D35 -3.13821 -0.00000 0.00000 0.00007 0.00007 -3.13815 D36 3.13984 0.00000 0.00000 -0.00018 -0.00018 3.13965 D37 -0.00032 -0.00000 0.00000 -0.00001 -0.00001 -0.00032 D38 -0.00160 -0.00000 0.00000 -0.00007 -0.00007 -0.00167 D39 -3.14055 0.00000 0.00000 0.00032 0.00032 -3.14023 D40 3.13855 0.00000 0.00000 -0.00025 -0.00025 3.13830 D41 -0.00040 0.00000 0.00000 0.00014 0.00014 -0.00026 D42 -0.00014 -0.00000 0.00000 -0.00007 -0.00007 -0.00021 D43 -3.13711 -0.00000 0.00000 0.00004 0.00004 -3.13707 D44 3.13881 -0.00000 0.00000 -0.00047 -0.00047 3.13834 D45 0.00184 -0.00000 0.00000 -0.00035 -0.00035 0.00149 D46 0.00156 0.00000 0.00000 0.00041 0.00041 0.00197 D47 -3.14062 -0.00001 0.00000 -0.00021 -0.00021 -3.14083 D48 3.13854 0.00000 0.00000 0.00030 0.00030 3.13884 D49 -0.00364 -0.00001 0.00000 -0.00032 -0.00032 -0.00396 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.041588 0.001800 NO RMS Displacement 0.010142 0.001200 NO Predicted change in Energy=-3.283486D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134979 0.803674 -0.144395 2 7 0 0.367706 0.583069 1.296256 3 6 0 0.879938 -1.177010 2.538756 4 6 0 0.332420 -0.908440 3.610845 5 7 0 -0.690412 0.980408 3.273523 6 7 0 -0.379775 1.120427 2.151184 7 1 0 0.023607 -1.010293 4.629220 8 1 0 1.452421 -1.637405 1.763020 9 6 0 -1.238580 0.380328 -0.626067 10 6 0 -2.206728 1.340634 -0.942609 11 6 0 -3.480370 0.953378 -1.367818 12 6 0 -3.798173 -0.401526 -1.478285 13 6 0 -2.837125 -1.367502 -1.163944 14 6 0 -1.565832 -0.977966 -0.741907 15 1 0 -0.820954 -1.732185 -0.499051 16 1 0 -3.077276 -2.423651 -1.252028 17 1 0 -4.787476 -0.704740 -1.809926 18 1 0 -4.220943 1.709758 -1.613262 19 1 0 -1.962294 2.397122 -0.859526 20 1 0 0.322906 1.856288 -0.385466 21 1 0 0.916681 0.215631 -0.633298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.475908 0.000000 3 C 3.417217 2.214512 0.000000 4 C 4.131845 2.753755 1.233402 0.000000 5 N 3.520606 2.277515 2.767731 2.174332 0.000000 6 N 2.373813 1.256338 2.648642 2.598871 1.172921 7 H 5.107865 3.710237 2.265202 1.069031 2.512097 8 H 3.366416 2.514951 1.068395 2.280406 3.704902 9 C 1.515880 2.513282 4.114551 4.698977 3.983389 10 C 2.531612 3.494872 5.290174 5.677988 4.494968 11 C 3.819675 4.694902 6.229941 6.541469 5.415408 12 C 4.324517 5.101181 6.214717 6.574040 5.843594 13 C 3.819278 4.486452 5.250031 5.749379 5.460052 14 C 2.534565 3.213955 4.096847 4.749173 4.552501 15 H 2.733161 3.161715 3.525553 4.347422 4.648389 16 H 4.686263 5.234693 5.619938 6.129390 6.145351 17 H 5.411088 6.154894 7.159166 7.459195 6.742930 18 H 4.685361 5.548912 7.182734 7.408061 6.072665 19 H 2.729293 3.656103 5.692190 6.014704 4.550478 20 H 1.096097 2.109806 4.249971 4.859456 3.896431 21 H 1.093563 2.039501 3.464495 4.429181 4.293120 6 7 8 9 10 6 N 0.000000 7 H 3.292924 0.000000 8 H 3.333655 3.263416 0.000000 9 C 2.999736 5.580770 4.125587 0.000000 10 C 3.599695 6.445660 5.438613 1.399892 0.000000 11 C 4.693077 7.217917 6.391145 2.429857 1.397475 12 C 5.212948 7.230368 6.293027 2.808752 2.419663 13 C 4.818551 6.470868 5.200016 2.428902 2.789335 14 C 3.765629 5.601461 3.977357 1.401954 2.413905 15 H 3.918645 5.247245 3.208455 2.157141 3.399902 16 H 5.605252 6.797215 5.497895 3.411001 3.876008 17 H 6.200763 8.043786 7.250664 3.895326 3.405299 18 H 5.410447 8.023931 7.402016 3.411221 2.154783 19 H 3.633000 6.758744 5.900461 2.155394 1.087574 20 H 2.733102 5.783939 4.254138 2.162079 2.641090 21 H 3.201999 5.476730 3.076215 2.161556 3.334215 11 12 13 14 15 11 C 0.000000 12 C 1.396054 0.000000 13 C 2.416984 1.398404 0.000000 14 C 2.790575 2.420306 1.395005 0.000000 15 H 3.878079 3.404906 2.154071 1.087506 0.000000 16 H 3.402971 2.158674 1.086684 2.152833 2.477113 17 H 2.157160 1.086576 2.158800 3.405042 4.302016 18 H 1.086647 2.157423 3.403875 3.877207 4.964712 19 H 2.155763 3.403784 3.876905 3.400329 4.299276 20 H 4.030530 4.824445 4.580900 3.424526 3.768084 21 H 4.518611 4.829568 4.108400 2.756690 2.613691 16 17 18 19 20 16 H 0.000000 17 H 2.488109 0.000000 18 H 4.303897 2.487858 0.000000 19 H 4.963577 4.301914 2.478323 0.000000 20 H 5.534442 5.891007 4.709089 2.395699 0.000000 21 H 4.827041 5.896520 5.439478 3.619196 1.762313 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294704 0.774021 -1.413145 2 7 0 1.565035 0.538755 -0.699553 3 6 0 2.885511 -1.215068 -0.408847 4 6 0 3.369702 -0.996103 0.704210 5 7 0 2.429459 0.842212 1.385575 6 7 0 1.749714 1.019651 0.446316 7 1 0 3.969070 -1.133371 1.578706 8 1 0 2.650938 -1.629852 -1.365088 9 6 0 -0.935564 0.288010 -0.672790 10 6 0 -1.808116 1.201733 -0.069914 11 6 0 -2.932334 0.755956 0.630338 12 6 0 -3.193002 -0.611490 0.735743 13 6 0 -2.326520 -1.531207 0.136691 14 6 0 -1.206288 -1.083218 -0.563612 15 1 0 -0.535210 -1.801560 -1.028701 16 1 0 -2.526483 -2.596695 0.211735 17 1 0 -4.067252 -0.960130 1.278682 18 1 0 -3.602757 1.476732 1.090574 19 1 0 -1.609355 2.267881 -0.151406 20 1 0 0.206019 1.839458 -1.654818 21 1 0 0.417016 0.237393 -2.358106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8798243 0.5476912 0.5157060 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 616.1097343498 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999986 0.005140 0.000111 0.000842 Ang= 0.60 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9969987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1794. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1821 546. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 626. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-12 for 1614 1599. Error on total polarization charges = 0.00819 SCF Done: E(RB3LYP) = -512.451381731 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000027089 -0.000009754 -0.000080475 2 7 0.000028577 -0.000050349 0.000021853 3 6 -0.000041399 0.000238635 0.000093495 4 6 0.000072035 -0.000254410 -0.000128210 5 7 -0.000045665 0.000062856 0.000018251 6 7 -0.000036396 -0.000026101 0.000001268 7 1 0.000015265 0.000048400 0.000005959 8 1 -0.000008985 -0.000019832 -0.000003863 9 6 -0.000019333 0.000085335 0.000022872 10 6 0.000037520 -0.000018646 0.000028203 11 6 -0.000015967 -0.000014222 -0.000014098 12 6 -0.000001648 0.000010327 -0.000007249 13 6 0.000025186 -0.000005165 -0.000012802 14 6 -0.000021016 -0.000027427 0.000029948 15 1 0.000003798 0.000011477 -0.000001237 16 1 -0.000004798 0.000002399 -0.000011621 17 1 -0.000003774 -0.000004928 0.000007141 18 1 0.000002784 -0.000000287 0.000003739 19 1 -0.000004212 0.000007804 -0.000001653 20 1 0.000047560 -0.000013438 0.000015932 21 1 -0.000002442 -0.000022675 0.000012544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254410 RMS 0.000055593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159808 RMS 0.000025471 Search for a saddle point. Step number 54 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 42 43 44 45 46 47 48 49 50 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04597 0.00082 0.00143 0.00161 0.00884 Eigenvalues --- 0.01459 0.01575 0.01727 0.02067 0.02115 Eigenvalues --- 0.02125 0.02131 0.02135 0.02139 0.02145 Eigenvalues --- 0.02238 0.02460 0.02842 0.05014 0.06551 Eigenvalues --- 0.07199 0.10390 0.13481 0.13733 0.15963 Eigenvalues --- 0.15997 0.15999 0.16000 0.16020 0.17634 Eigenvalues --- 0.21995 0.22002 0.22049 0.22511 0.23647 Eigenvalues --- 0.25011 0.25499 0.31353 0.34192 0.34207 Eigenvalues --- 0.35115 0.35137 0.35205 0.35205 0.35218 Eigenvalues --- 0.36163 0.36460 0.36474 0.41813 0.41880 Eigenvalues --- 0.45464 0.45831 0.45970 0.46353 0.66691 Eigenvalues --- 0.75279 0.87310 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 A11 1 0.65434 0.62856 0.23738 0.14335 -0.10977 A16 R7 A9 A14 A15 1 -0.10558 -0.10222 -0.09511 0.08728 -0.08640 RFO step: Lambda0=2.642763390D-09 Lambda=-2.47128282D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00632455 RMS(Int)= 0.00001596 Iteration 2 RMS(Cart)= 0.00002116 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78906 0.00001 0.00000 -0.00026 -0.00026 2.78880 R2 2.86460 -0.00002 0.00000 -0.00002 -0.00002 2.86458 R3 2.07132 -0.00001 0.00000 0.00003 0.00003 2.07135 R4 2.06653 0.00001 0.00000 0.00010 0.00010 2.06663 R5 4.18482 -0.00009 0.00000 -0.00197 -0.00197 4.18285 R6 2.37413 0.00003 0.00000 -0.00000 -0.00000 2.37413 R7 2.33079 -0.00016 0.00000 -0.00011 -0.00011 2.33069 R8 2.01897 0.00000 0.00000 -0.00001 -0.00001 2.01896 R9 4.10889 0.00007 0.00000 0.00115 0.00115 4.11004 R10 2.02018 -0.00000 0.00000 -0.00001 -0.00001 2.02017 R11 2.21650 0.00002 0.00000 0.00002 0.00002 2.21652 R12 2.64541 -0.00003 0.00000 -0.00005 -0.00005 2.64536 R13 2.64931 0.00002 0.00000 -0.00000 -0.00000 2.64930 R14 2.64084 0.00002 0.00000 0.00002 0.00002 2.64087 R15 2.05522 0.00001 0.00000 0.00001 0.00001 2.05523 R16 2.63816 -0.00000 0.00000 0.00002 0.00002 2.63818 R17 2.05347 -0.00000 0.00000 -0.00001 -0.00001 2.05345 R18 2.64260 0.00000 0.00000 -0.00002 -0.00002 2.64258 R19 2.05333 0.00000 0.00000 0.00001 0.00001 2.05334 R20 2.63618 -0.00001 0.00000 0.00000 0.00000 2.63618 R21 2.05353 0.00000 0.00000 0.00000 0.00000 2.05354 R22 2.05509 -0.00001 0.00000 -0.00003 -0.00003 2.05506 A1 1.99467 -0.00003 0.00000 0.00018 0.00018 1.99485 A2 1.90836 -0.00001 0.00000 0.00004 0.00004 1.90840 A3 1.81657 -0.00001 0.00000 -0.00011 -0.00011 1.81646 A4 1.93228 0.00002 0.00000 0.00000 0.00000 1.93229 A5 1.93422 0.00002 0.00000 0.00002 0.00002 1.93424 A6 1.87079 -0.00001 0.00000 -0.00016 -0.00016 1.87063 A7 2.35032 0.00001 0.00000 0.00087 0.00086 2.35118 A8 2.10190 0.00000 0.00000 0.00053 0.00053 2.10243 A9 1.66671 -0.00001 0.00000 0.00067 0.00067 1.66737 A10 1.78436 0.00007 0.00000 0.00032 0.00032 1.78468 A11 1.62989 -0.00003 0.00000 -0.00033 -0.00034 1.62955 A12 2.86801 -0.00005 0.00000 0.00024 0.00023 2.86824 A13 1.83706 -0.00002 0.00000 -0.00022 -0.00022 1.83684 A14 2.78050 0.00005 0.00000 0.00027 0.00026 2.78076 A15 1.66560 -0.00003 0.00000 -0.00001 -0.00002 1.66559 A16 1.69871 -0.00003 0.00000 -0.00048 -0.00048 1.69824 A17 2.43051 -0.00001 0.00000 -0.00013 -0.00013 2.43039 A18 2.10241 0.00002 0.00000 -0.00005 -0.00005 2.10236 A19 2.10405 -0.00003 0.00000 0.00003 0.00003 2.10409 A20 2.07659 0.00000 0.00000 0.00002 0.00002 2.07662 A21 2.10483 -0.00001 0.00000 -0.00002 -0.00002 2.10481 A22 2.08710 0.00001 0.00000 -0.00003 -0.00003 2.08707 A23 2.09125 -0.00000 0.00000 0.00005 0.00005 2.09130 A24 2.09496 0.00001 0.00000 0.00001 0.00001 2.09498 A25 2.09090 -0.00001 0.00000 -0.00001 -0.00001 2.09089 A26 2.09732 0.00000 0.00000 -0.00000 -0.00000 2.09732 A27 2.08998 -0.00000 0.00000 -0.00002 -0.00002 2.08997 A28 2.09699 0.00001 0.00000 0.00003 0.00003 2.09702 A29 2.09621 -0.00000 0.00000 -0.00001 -0.00001 2.09620 A30 2.09603 -0.00000 0.00000 0.00001 0.00001 2.09604 A31 2.09585 -0.00001 0.00000 -0.00002 -0.00002 2.09583 A32 2.09129 0.00001 0.00000 0.00001 0.00001 2.09130 A33 2.10396 0.00000 0.00000 -0.00001 -0.00001 2.10396 A34 2.08702 -0.00001 0.00000 0.00001 0.00001 2.08703 A35 2.09220 0.00001 0.00000 -0.00000 -0.00000 2.09220 D1 1.37958 0.00004 0.00000 0.01008 0.01008 1.38966 D2 -1.01938 0.00004 0.00000 0.00567 0.00567 -1.01371 D3 -2.72680 0.00004 0.00000 0.01025 0.01025 -2.71655 D4 1.15742 0.00004 0.00000 0.00585 0.00585 1.16327 D5 -0.73252 0.00003 0.00000 0.01003 0.01003 -0.72250 D6 -3.13149 0.00003 0.00000 0.00562 0.00562 -3.12587 D7 1.85964 0.00000 0.00000 0.00374 0.00374 1.86339 D8 -1.26483 0.00000 0.00000 0.00333 0.00333 -1.26150 D9 -0.30440 0.00002 0.00000 0.00355 0.00355 -0.30085 D10 2.85431 0.00001 0.00000 0.00314 0.00314 2.85745 D11 -2.37791 -0.00001 0.00000 0.00374 0.00374 -2.37418 D12 0.78079 -0.00001 0.00000 0.00333 0.00333 0.78412 D13 -2.60365 0.00000 0.00000 -0.00215 -0.00216 -2.60580 D14 0.56057 0.00001 0.00000 -0.00490 -0.00490 0.55568 D15 -0.08788 0.00000 0.00000 0.00149 0.00149 -0.08639 D16 3.07634 0.00001 0.00000 -0.00125 -0.00125 3.07509 D17 2.77999 -0.00000 0.00000 0.00183 0.00183 2.78181 D18 0.14268 -0.00000 0.00000 -0.00126 -0.00126 0.14142 D19 0.04069 -0.00000 0.00000 -0.00113 -0.00113 0.03956 D20 -3.11154 0.00001 0.00000 0.00876 0.00876 -3.10278 D21 3.09858 -0.00000 0.00000 0.00897 0.00897 3.10755 D22 -0.05365 0.00002 0.00000 0.01886 0.01886 -0.03478 D23 0.00525 0.00001 0.00000 0.00087 0.00087 0.00612 D24 -3.13257 0.00000 0.00000 -0.00264 -0.00264 -3.13521 D25 -0.12183 0.00000 0.00000 0.00072 0.00072 -0.12111 D26 -3.12483 -0.00001 0.00000 -0.00072 -0.00072 -3.12555 D27 0.02052 -0.00000 0.00000 -0.00061 -0.00061 0.01991 D28 -0.00009 -0.00001 0.00000 -0.00032 -0.00032 -0.00041 D29 -3.13792 -0.00000 0.00000 -0.00021 -0.00021 -3.13813 D30 3.12292 0.00001 0.00000 0.00091 0.00091 3.12383 D31 -0.01747 0.00000 0.00000 0.00051 0.00051 -0.01697 D32 -0.00181 0.00001 0.00000 0.00051 0.00051 -0.00131 D33 3.14098 0.00000 0.00000 0.00010 0.00010 3.14109 D34 0.00183 0.00000 0.00000 0.00006 0.00006 0.00189 D35 -3.13815 0.00000 0.00000 -0.00004 -0.00004 -3.13818 D36 3.13965 -0.00000 0.00000 -0.00005 -0.00005 3.13960 D37 -0.00032 -0.00000 0.00000 -0.00015 -0.00015 -0.00047 D38 -0.00167 0.00000 0.00000 0.00002 0.00002 -0.00165 D39 -3.14023 -0.00000 0.00000 -0.00009 -0.00009 -3.14032 D40 3.13830 0.00000 0.00000 0.00012 0.00012 3.13841 D41 -0.00026 -0.00000 0.00000 0.00001 0.00001 -0.00025 D42 -0.00021 0.00000 0.00000 0.00016 0.00016 -0.00005 D43 -3.13707 0.00000 0.00000 0.00003 0.00003 -3.13704 D44 3.13834 0.00001 0.00000 0.00027 0.00027 3.13862 D45 0.00149 0.00000 0.00000 0.00014 0.00014 0.00163 D46 0.00197 -0.00001 0.00000 -0.00043 -0.00043 0.00154 D47 -3.14083 0.00000 0.00000 -0.00003 -0.00003 -3.14085 D48 3.13884 -0.00001 0.00000 -0.00030 -0.00030 3.13854 D49 -0.00396 0.00000 0.00000 0.00010 0.00010 -0.00386 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.022386 0.001800 NO RMS Displacement 0.006323 0.001200 NO Predicted change in Energy=-1.234476D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132790 0.802906 -0.142315 2 7 0 0.364345 0.581936 1.298330 3 6 0 0.889947 -1.173572 2.539853 4 6 0 0.339657 -0.910327 3.611779 5 7 0 -0.696894 0.971890 3.275344 6 7 0 -0.386816 1.114323 2.153143 7 1 0 0.033713 -1.013571 4.630877 8 1 0 1.464267 -1.630018 1.763151 9 6 0 -1.240563 0.380429 -0.625304 10 6 0 -2.206367 1.341442 -0.946710 11 6 0 -3.479606 0.955094 -1.373989 12 6 0 -3.799350 -0.399593 -1.481598 13 6 0 -2.840646 -1.366258 -1.162291 14 6 0 -1.569827 -0.977642 -0.737987 15 1 0 -0.826794 -1.732401 -0.491248 16 1 0 -3.082298 -2.422248 -1.248157 17 1 0 -4.788357 -0.702120 -1.814759 18 1 0 -4.218370 1.712008 -1.623182 19 1 0 -1.960359 2.397747 -0.865899 20 1 0 0.321590 1.855437 -0.383136 21 1 0 0.914659 0.214538 -0.630678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.475772 0.000000 3 C 3.416691 2.213470 0.000000 4 C 4.131729 2.753091 1.233346 0.000000 5 N 3.520983 2.277472 2.768036 2.174941 0.000000 6 N 2.374046 1.256337 2.648421 2.598959 1.172933 7 H 5.108108 3.709559 2.265197 1.069028 2.512631 8 H 3.364930 2.513689 1.068388 2.280380 3.705034 9 C 1.515871 2.513305 4.119735 4.702768 3.982519 10 C 2.531547 3.496514 5.297979 5.686170 4.498979 11 C 3.819632 4.696434 6.240382 6.551675 5.418493 12 C 4.324513 5.101740 6.225803 6.582911 5.842490 13 C 3.819287 4.485764 5.259309 5.754473 5.454834 14 C 2.534577 3.212458 4.102817 4.750908 4.546373 15 H 2.733192 3.158727 3.528040 4.344105 4.638673 16 H 4.686289 5.233456 5.629116 6.133080 6.137784 17 H 5.411088 6.155523 7.171336 7.469083 6.741775 18 H 4.685299 5.550997 7.193910 7.420045 6.078168 19 H 2.729170 3.658593 5.698923 6.023540 4.558433 20 H 1.096112 2.109729 4.247563 4.858922 3.899030 21 H 1.093615 2.039337 3.461174 4.426555 4.292749 6 7 8 9 10 6 N 0.000000 7 H 3.293014 0.000000 8 H 3.333168 3.263487 0.000000 9 C 2.997874 5.585200 4.130705 0.000000 10 C 3.601588 6.455503 5.444858 1.399866 0.000000 11 C 4.693758 7.230316 6.400495 2.429832 1.397487 12 C 5.210438 7.240973 6.304602 2.808748 2.419691 13 C 4.813176 6.476660 5.211532 2.428896 2.789341 14 C 3.759582 5.603332 3.985851 1.401952 2.413897 15 H 3.910271 5.243411 3.215861 2.157135 3.399880 16 H 5.598374 6.801245 5.510614 3.411002 3.876014 17 H 6.198167 8.055780 7.263453 3.895326 3.405339 18 H 5.412824 8.038796 7.411394 3.411187 2.154783 19 H 3.638383 6.769636 5.904479 2.155357 1.087580 20 H 2.735653 5.783978 4.249783 2.162086 2.640525 21 H 3.202047 5.474329 3.071624 2.161604 3.333256 11 12 13 14 15 11 C 0.000000 12 C 1.396063 0.000000 13 C 2.416973 1.398395 0.000000 14 C 2.790559 2.420304 1.395005 0.000000 15 H 3.878050 3.404888 2.154057 1.087493 0.000000 16 H 3.402958 2.158655 1.086685 2.152843 2.477115 17 H 2.157189 1.086579 2.158789 3.405039 4.301993 18 H 1.086641 2.157425 3.403860 3.877185 4.964677 19 H 2.155810 3.403834 3.876917 3.400313 4.299240 20 H 4.030074 4.824305 4.581063 3.424867 3.768694 21 H 4.517798 4.829400 4.108996 2.757803 2.615850 16 17 18 19 20 16 H 0.000000 17 H 2.488074 0.000000 18 H 4.303879 2.487891 0.000000 19 H 4.963590 4.301987 2.478372 0.000000 20 H 5.534736 5.890858 4.708452 2.394671 0.000000 21 H 4.828000 5.896330 5.438333 3.617660 1.762260 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294483 0.776061 -1.409936 2 7 0 1.564275 0.541295 -0.695503 3 6 0 2.894771 -1.205682 -0.417478 4 6 0 3.376665 -0.992887 0.697708 5 7 0 2.425841 0.835831 1.392038 6 7 0 1.745734 1.015851 0.453519 7 1 0 3.978451 -1.131639 1.570303 8 1 0 2.661308 -1.615538 -1.376106 9 6 0 -0.936143 0.288255 -0.671376 10 6 0 -1.812446 1.200889 -0.072362 11 6 0 -2.937532 0.753583 0.625540 12 6 0 -3.195260 -0.614310 0.732487 13 6 0 -2.324941 -1.532935 0.137354 14 6 0 -1.203733 -1.083442 -0.560420 15 1 0 -0.529663 -1.800946 -1.022435 16 1 0 -2.522610 -2.598767 0.213585 17 1 0 -4.070123 -0.964159 1.273666 18 1 0 -3.610868 1.473517 1.082817 19 1 0 -1.615973 2.267369 -0.155134 20 1 0 0.205059 1.841634 -1.650809 21 1 0 0.418282 0.240475 -2.355354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8843484 0.5468652 0.5151805 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 616.0687831056 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001117 0.000171 -0.000589 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10035723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 478. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1467 219. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 474. Iteration 1 A^-1*A deviation from orthogonality is 4.42D-13 for 1641 1603. Error on total polarization charges = 0.00819 SCF Done: E(RB3LYP) = -512.451383307 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000036097 0.000002269 -0.000070774 2 7 0.000044787 -0.000051222 0.000063172 3 6 -0.000135560 0.000150009 -0.000044453 4 6 0.000159751 -0.000135098 0.000028547 5 7 -0.000010300 0.000026371 -0.000004022 6 7 -0.000043293 -0.000003055 -0.000021438 7 1 -0.000041669 0.000009702 -0.000016270 8 1 0.000034278 -0.000021737 0.000019555 9 6 -0.000010494 0.000078777 0.000012440 10 6 0.000032627 -0.000012849 0.000010482 11 6 -0.000021958 -0.000024344 -0.000001589 12 6 -0.000004484 0.000032177 -0.000009339 13 6 0.000029167 -0.000009507 0.000018309 14 6 -0.000016751 -0.000036242 -0.000015513 15 1 0.000010749 0.000008182 0.000004894 16 1 -0.000003129 0.000002127 -0.000006066 17 1 0.000000518 -0.000000985 0.000000710 18 1 0.000000069 0.000002516 0.000002012 19 1 -0.000007467 0.000001646 -0.000002684 20 1 0.000031463 -0.000007863 0.000006379 21 1 -0.000012207 -0.000010873 0.000025644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159751 RMS 0.000044572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067562 RMS 0.000018793 Search for a saddle point. Step number 55 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 42 43 44 45 46 47 48 49 50 51 52 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04592 0.00080 0.00121 0.00173 0.00821 Eigenvalues --- 0.01447 0.01553 0.01726 0.02068 0.02114 Eigenvalues --- 0.02127 0.02131 0.02135 0.02139 0.02144 Eigenvalues --- 0.02238 0.02398 0.02818 0.05015 0.06550 Eigenvalues --- 0.07204 0.10389 0.13469 0.13695 0.15959 Eigenvalues --- 0.15997 0.15999 0.16000 0.16020 0.17644 Eigenvalues --- 0.21994 0.22002 0.22041 0.22510 0.23647 Eigenvalues --- 0.25010 0.25499 0.31353 0.34192 0.34207 Eigenvalues --- 0.35115 0.35136 0.35205 0.35205 0.35217 Eigenvalues --- 0.36161 0.36460 0.36474 0.41813 0.41880 Eigenvalues --- 0.45462 0.45831 0.45970 0.46353 0.66687 Eigenvalues --- 0.75218 0.87291 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 A11 1 0.65331 0.62842 0.23747 0.14310 -0.10989 A16 R7 A9 A14 A15 1 -0.10579 -0.10223 -0.09507 0.08783 -0.08680 RFO step: Lambda0=3.771612852D-09 Lambda=-1.03214430D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00507472 RMS(Int)= 0.00000814 Iteration 2 RMS(Cart)= 0.00001110 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78880 0.00003 0.00000 -0.00003 -0.00003 2.78878 R2 2.86458 -0.00002 0.00000 -0.00002 -0.00002 2.86456 R3 2.07135 -0.00000 0.00000 0.00001 0.00001 2.07136 R4 2.06663 -0.00001 0.00000 0.00002 0.00002 2.06665 R5 4.18285 -0.00006 0.00000 -0.00273 -0.00273 4.18012 R6 2.37413 0.00001 0.00000 0.00006 0.00006 2.37419 R7 2.33069 -0.00006 0.00000 -0.00008 -0.00008 2.33061 R8 2.01896 0.00001 0.00000 0.00005 0.00005 2.01901 R9 4.11004 0.00005 0.00000 0.00252 0.00252 4.11256 R10 2.02017 -0.00000 0.00000 -0.00004 -0.00004 2.02013 R11 2.21652 0.00001 0.00000 -0.00011 -0.00011 2.21641 R12 2.64536 -0.00002 0.00000 -0.00004 -0.00004 2.64532 R13 2.64930 0.00002 0.00000 0.00003 0.00003 2.64933 R14 2.64087 0.00002 0.00000 0.00003 0.00003 2.64089 R15 2.05523 -0.00000 0.00000 -0.00001 -0.00001 2.05522 R16 2.63818 -0.00002 0.00000 -0.00003 -0.00003 2.63815 R17 2.05345 0.00000 0.00000 0.00000 0.00000 2.05346 R18 2.64258 0.00002 0.00000 0.00003 0.00003 2.64261 R19 2.05334 -0.00000 0.00000 -0.00000 -0.00000 2.05334 R20 2.63618 -0.00002 0.00000 -0.00004 -0.00004 2.63614 R21 2.05354 -0.00000 0.00000 0.00000 0.00000 2.05354 R22 2.05506 0.00000 0.00000 0.00000 0.00000 2.05507 A1 1.99485 -0.00002 0.00000 0.00014 0.00014 1.99499 A2 1.90840 0.00000 0.00000 0.00013 0.00013 1.90853 A3 1.81646 -0.00002 0.00000 -0.00026 -0.00026 1.81620 A4 1.93229 0.00002 0.00000 0.00014 0.00014 1.93242 A5 1.93424 0.00001 0.00000 -0.00006 -0.00006 1.93418 A6 1.87063 -0.00000 0.00000 -0.00013 -0.00013 1.87049 A7 2.35118 -0.00000 0.00000 0.00004 0.00004 2.35122 A8 2.10243 -0.00001 0.00000 -0.00013 -0.00013 2.10231 A9 1.66737 0.00000 0.00000 0.00062 0.00062 1.66799 A10 1.78468 0.00006 0.00000 0.00105 0.00105 1.78573 A11 1.62955 0.00001 0.00000 0.00032 0.00031 1.62987 A12 2.86824 -0.00007 0.00000 -0.00131 -0.00131 2.86693 A13 1.83684 -0.00005 0.00000 -0.00103 -0.00103 1.83581 A14 2.78076 0.00006 0.00000 0.00140 0.00140 2.78216 A15 1.66559 -0.00001 0.00000 -0.00037 -0.00037 1.66521 A16 1.69824 0.00001 0.00000 -0.00060 -0.00060 1.69763 A17 2.43039 -0.00003 0.00000 0.00000 0.00000 2.43039 A18 2.10236 0.00004 0.00000 0.00011 0.00011 2.10247 A19 2.10409 -0.00004 0.00000 -0.00014 -0.00014 2.10395 A20 2.07662 0.00000 0.00000 0.00003 0.00003 2.07665 A21 2.10481 -0.00001 0.00000 -0.00003 -0.00003 2.10479 A22 2.08707 0.00001 0.00000 0.00002 0.00002 2.08709 A23 2.09130 -0.00001 0.00000 0.00001 0.00001 2.09131 A24 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A25 2.09089 -0.00000 0.00000 0.00000 0.00000 2.09089 A26 2.09732 0.00000 0.00000 -0.00001 -0.00001 2.09731 A27 2.08997 0.00000 0.00000 0.00001 0.00001 2.08998 A28 2.09702 0.00000 0.00000 -0.00001 -0.00001 2.09701 A29 2.09620 -0.00000 0.00000 0.00000 0.00000 2.09620 A30 2.09604 -0.00000 0.00000 -0.00001 -0.00001 2.09603 A31 2.09583 -0.00000 0.00000 0.00000 0.00000 2.09584 A32 2.09130 0.00001 0.00000 0.00000 0.00000 2.09131 A33 2.10396 -0.00000 0.00000 -0.00002 -0.00002 2.10394 A34 2.08703 -0.00001 0.00000 -0.00004 -0.00004 2.08699 A35 2.09220 0.00001 0.00000 0.00006 0.00006 2.09226 D1 1.38966 0.00001 0.00000 0.00468 0.00468 1.39435 D2 -1.01371 0.00002 0.00000 0.00338 0.00338 -1.01033 D3 -2.71655 0.00002 0.00000 0.00507 0.00507 -2.71148 D4 1.16327 0.00003 0.00000 0.00377 0.00377 1.16703 D5 -0.72250 0.00001 0.00000 0.00485 0.00485 -0.71765 D6 -3.12587 0.00002 0.00000 0.00355 0.00355 -3.12232 D7 1.86339 0.00001 0.00000 0.00499 0.00499 1.86838 D8 -1.26150 0.00001 0.00000 0.00482 0.00482 -1.25667 D9 -0.30085 0.00001 0.00000 0.00460 0.00460 -0.29626 D10 2.85745 0.00001 0.00000 0.00443 0.00443 2.86188 D11 -2.37418 -0.00001 0.00000 0.00471 0.00471 -2.36947 D12 0.78412 -0.00001 0.00000 0.00455 0.00455 0.78867 D13 -2.60580 0.00000 0.00000 -0.00051 -0.00051 -2.60631 D14 0.55568 0.00001 0.00000 -0.00118 -0.00118 0.55449 D15 -0.08639 -0.00001 0.00000 0.00042 0.00042 -0.08596 D16 3.07509 -0.00000 0.00000 -0.00025 -0.00025 3.07484 D17 2.78181 -0.00000 0.00000 0.00047 0.00047 2.78228 D18 0.14142 0.00000 0.00000 -0.00030 -0.00031 0.14112 D19 0.03956 0.00000 0.00000 -0.00035 -0.00035 0.03921 D20 -3.10278 -0.00001 0.00000 0.00325 0.00325 -3.09953 D21 3.10755 0.00000 0.00000 0.00248 0.00248 3.11003 D22 -0.03478 -0.00001 0.00000 0.00608 0.00608 -0.02870 D23 0.00612 0.00000 0.00000 0.00032 0.00032 0.00643 D24 -3.13521 0.00001 0.00000 -0.00096 -0.00096 -3.13617 D25 -0.12111 -0.00000 0.00000 0.00018 0.00018 -0.12093 D26 -3.12555 0.00000 0.00000 -0.00013 -0.00013 -3.12569 D27 0.01991 0.00000 0.00000 -0.00028 -0.00028 0.01963 D28 -0.00041 0.00000 0.00000 0.00003 0.00003 -0.00038 D29 -3.13813 0.00000 0.00000 -0.00012 -0.00012 -3.13824 D30 3.12383 -0.00000 0.00000 0.00001 0.00001 3.12383 D31 -0.01697 0.00000 0.00000 0.00038 0.00038 -0.01658 D32 -0.00131 -0.00000 0.00000 -0.00015 -0.00015 -0.00146 D33 3.14109 0.00000 0.00000 0.00022 0.00022 3.14131 D34 0.00189 -0.00000 0.00000 0.00002 0.00002 0.00191 D35 -3.13818 -0.00000 0.00000 -0.00010 -0.00010 -3.13828 D36 3.13960 -0.00000 0.00000 0.00017 0.00017 3.13976 D37 -0.00047 -0.00000 0.00000 0.00005 0.00005 -0.00043 D38 -0.00165 0.00000 0.00000 0.00006 0.00006 -0.00159 D39 -3.14032 -0.00000 0.00000 -0.00006 -0.00006 -3.14038 D40 3.13841 0.00000 0.00000 0.00018 0.00018 3.13859 D41 -0.00025 -0.00000 0.00000 0.00006 0.00006 -0.00020 D42 -0.00005 -0.00000 0.00000 -0.00018 -0.00018 -0.00023 D43 -3.13704 -0.00000 0.00000 -0.00010 -0.00010 -3.13714 D44 3.13862 -0.00000 0.00000 -0.00006 -0.00006 3.13856 D45 0.00163 0.00000 0.00000 0.00002 0.00002 0.00165 D46 0.00154 0.00000 0.00000 0.00023 0.00023 0.00177 D47 -3.14085 -0.00000 0.00000 -0.00014 -0.00014 -3.14100 D48 3.13854 0.00000 0.00000 0.00015 0.00015 3.13869 D49 -0.00386 -0.00000 0.00000 -0.00022 -0.00022 -0.00408 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.017758 0.001800 NO RMS Displacement 0.005077 0.001200 NO Predicted change in Energy=-5.142560D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131387 0.803887 -0.140697 2 7 0 0.362670 0.581717 1.299791 3 6 0 0.895370 -1.172016 2.538223 4 6 0 0.343750 -0.914011 3.610691 5 7 0 -0.701387 0.965394 3.276490 6 7 0 -0.391160 1.110235 2.154701 7 1 0 0.038507 -1.019241 4.629772 8 1 0 1.471716 -1.625273 1.761119 9 6 0 -1.241647 0.381444 -0.624585 10 6 0 -2.205731 1.342412 -0.951158 11 6 0 -3.478626 0.955982 -1.379433 12 6 0 -3.799712 -0.398701 -1.482827 13 6 0 -2.842726 -1.365332 -1.158245 14 6 0 -1.572220 -0.976663 -0.733110 15 1 0 -0.830528 -1.731343 -0.482121 16 1 0 -3.085461 -2.421344 -1.240720 17 1 0 -4.788467 -0.701275 -1.816694 18 1 0 -4.216106 1.712839 -1.632579 19 1 0 -1.958716 2.398712 -0.873491 20 1 0 0.320242 1.856586 -0.380750 21 1 0 0.913567 0.215989 -0.629153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.475757 0.000000 3 C 3.415330 2.212027 0.000000 4 C 4.131487 2.752784 1.233304 0.000000 5 N 3.520904 2.277447 2.768248 2.176274 0.000000 6 N 2.373975 1.256368 2.647814 2.599533 1.172873 7 H 5.107818 3.709033 2.265421 1.069006 2.513483 8 H 3.363659 2.512690 1.068413 2.280157 3.705440 9 C 1.515859 2.513398 4.121097 4.704174 3.981365 10 C 2.531596 3.498873 5.302354 5.692255 4.503132 11 C 3.819659 4.698284 6.245659 6.558108 5.421325 12 C 4.324474 5.101922 6.229820 6.586179 5.840503 13 C 3.819197 4.484139 5.260666 5.753266 5.448348 14 C 2.534480 3.210146 4.102290 4.747997 4.539475 15 H 2.732991 3.154232 3.523357 4.335674 4.627767 16 H 4.686179 5.230887 5.629231 6.129252 6.128539 17 H 5.411048 6.155709 7.175855 7.472712 6.739624 18 H 4.685360 5.553685 7.200359 7.428628 6.083657 19 H 2.729283 3.662439 5.704008 6.031863 4.567014 20 H 1.096115 2.109813 4.245422 4.858844 3.900430 21 H 1.093626 2.039135 3.458202 4.424689 4.292288 6 7 8 9 10 6 N 0.000000 7 H 3.293214 0.000000 8 H 3.332899 3.263516 0.000000 9 C 2.996481 5.586501 4.132897 0.000000 10 C 3.604571 6.462259 5.448597 1.399845 0.000000 11 C 4.695354 7.237561 6.405609 2.429807 1.397501 12 C 5.208333 7.244368 6.309962 2.808719 2.419694 13 C 4.807725 6.474753 5.215809 2.428883 2.789358 14 C 3.753598 5.599711 3.988410 1.401967 2.413916 15 H 3.901338 5.233905 3.216162 2.157124 3.399874 16 H 5.591081 6.796157 5.514764 3.410995 3.876032 17 H 6.195955 8.059635 7.269416 3.895296 3.405338 18 H 5.416349 8.048791 7.416973 3.411168 2.154799 19 H 3.645182 6.779175 5.907748 2.155345 1.087575 20 H 2.737087 5.784038 4.246980 2.162175 2.640130 21 H 3.201848 5.472461 3.068416 2.161561 3.332047 11 12 13 14 15 11 C 0.000000 12 C 1.396049 0.000000 13 C 2.416980 1.398410 0.000000 14 C 2.790562 2.420297 1.394987 0.000000 15 H 3.878055 3.404908 2.154077 1.087494 0.000000 16 H 3.402962 2.158670 1.086685 2.152828 2.477155 17 H 2.157169 1.086579 2.158803 3.405031 4.302023 18 H 1.086642 2.157408 3.403865 3.877190 4.964683 19 H 2.155823 3.403833 3.876930 3.400331 4.299225 20 H 4.029871 4.824409 4.581443 3.425329 3.769321 21 H 4.516843 4.829244 4.109775 2.759051 2.618318 16 17 18 19 20 16 H 0.000000 17 H 2.488094 0.000000 18 H 4.303879 2.487858 0.000000 19 H 4.963603 4.301981 2.478396 0.000000 20 H 5.535255 5.890967 4.708099 2.393814 0.000000 21 H 4.829261 5.896169 5.437000 3.615797 1.762185 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294383 0.783678 -1.404940 2 7 0 1.564038 0.546375 -0.691132 3 6 0 2.898739 -1.197776 -0.427369 4 6 0 3.379786 -0.994305 0.689874 5 7 0 2.422839 0.826938 1.399445 6 7 0 1.743089 1.012376 0.461797 7 1 0 3.982011 -1.137841 1.561365 8 1 0 2.666928 -1.600644 -1.389381 9 6 0 -0.936290 0.291301 -0.669521 10 6 0 -1.816843 1.200476 -0.071530 11 6 0 -2.942077 0.748793 0.623338 12 6 0 -3.195637 -0.620022 0.728241 13 6 0 -2.320974 -1.535225 0.134171 14 6 0 -1.199731 -1.081384 -0.560690 15 1 0 -0.522169 -1.796183 -1.021792 16 1 0 -2.515335 -2.601772 0.208904 17 1 0 -4.070568 -0.973255 1.267107 18 1 0 -3.618712 1.466056 1.079945 19 1 0 -1.623534 2.267660 -0.152590 20 1 0 0.204273 1.850280 -1.640966 21 1 0 0.419212 0.252665 -2.352811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8867360 0.5466326 0.5150471 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 616.0810776591 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 -0.002421 0.000152 -0.000512 Ang= -0.28 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. Inv3: Mode=1 IEnd= 10002828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 467. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1469 216. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 467. Iteration 1 A^-1*A deviation from orthogonality is 4.40D-13 for 1626 1601. Error on total polarization charges = 0.00819 SCF Done: E(RB3LYP) = -512.451384234 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000003503 -0.000030307 -0.000068989 2 7 0.000007078 0.000015703 0.000024571 3 6 -0.000117693 0.000043661 -0.000085163 4 6 0.000155940 -0.000028668 0.000076471 5 7 -0.000010796 -0.000002666 0.000031871 6 7 -0.000024400 0.000006120 -0.000018974 7 1 -0.000060531 -0.000013751 -0.000021269 8 1 0.000037067 -0.000012835 0.000026401 9 6 -0.000007406 0.000072195 0.000008566 10 6 0.000032904 -0.000013522 0.000019571 11 6 -0.000022612 -0.000026930 -0.000006756 12 6 -0.000009424 0.000033209 -0.000004501 13 6 0.000035741 -0.000009379 0.000002334 14 6 -0.000026354 -0.000034221 0.000003319 15 1 0.000005108 0.000008951 -0.000002419 16 1 -0.000003210 0.000002395 -0.000006926 17 1 -0.000000258 -0.000002387 0.000001847 18 1 0.000002552 0.000002750 0.000000342 19 1 -0.000002510 0.000002161 -0.000000157 20 1 0.000013860 -0.000004264 0.000009798 21 1 -0.000001552 -0.000008215 0.000010062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155940 RMS 0.000036227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055808 RMS 0.000013520 Search for a saddle point. Step number 56 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04585 0.00092 0.00126 0.00197 0.00741 Eigenvalues --- 0.01421 0.01543 0.01729 0.02069 0.02113 Eigenvalues --- 0.02131 0.02131 0.02135 0.02139 0.02144 Eigenvalues --- 0.02237 0.02320 0.02789 0.05010 0.06550 Eigenvalues --- 0.07195 0.10383 0.13459 0.13668 0.15953 Eigenvalues --- 0.15997 0.15999 0.16000 0.16020 0.17618 Eigenvalues --- 0.21987 0.22002 0.22026 0.22509 0.23647 Eigenvalues --- 0.25001 0.25499 0.31351 0.34191 0.34206 Eigenvalues --- 0.35115 0.35136 0.35205 0.35205 0.35217 Eigenvalues --- 0.36159 0.36460 0.36473 0.41812 0.41880 Eigenvalues --- 0.45455 0.45831 0.45968 0.46353 0.66680 Eigenvalues --- 0.75181 0.87270 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 A11 1 0.65427 0.62772 0.23762 0.14396 -0.11018 A16 R7 A9 A14 A15 1 -0.10589 -0.10223 -0.09512 0.08726 -0.08685 RFO step: Lambda0=3.736143429D-09 Lambda=-5.65422756D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00398977 RMS(Int)= 0.00000812 Iteration 2 RMS(Cart)= 0.00000961 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78878 0.00003 0.00000 0.00000 0.00000 2.78878 R2 2.86456 -0.00001 0.00000 -0.00005 -0.00005 2.86451 R3 2.07136 -0.00000 0.00000 0.00000 0.00000 2.07136 R4 2.06665 -0.00000 0.00000 0.00004 0.00004 2.06669 R5 4.18012 -0.00002 0.00000 -0.00133 -0.00132 4.17880 R6 2.37419 0.00003 0.00000 0.00002 0.00002 2.37421 R7 2.33061 -0.00000 0.00000 -0.00002 -0.00002 2.33058 R8 2.01901 0.00000 0.00000 0.00002 0.00002 2.01903 R9 4.11256 0.00002 0.00000 0.00131 0.00131 4.11387 R10 2.02013 -0.00000 0.00000 -0.00003 -0.00003 2.02010 R11 2.21641 0.00004 0.00000 0.00003 0.00003 2.21643 R12 2.64532 -0.00003 0.00000 -0.00007 -0.00007 2.64525 R13 2.64933 0.00002 0.00000 0.00005 0.00005 2.64938 R14 2.64089 0.00002 0.00000 0.00005 0.00005 2.64094 R15 2.05522 0.00000 0.00000 -0.00000 -0.00000 2.05522 R16 2.63815 -0.00002 0.00000 -0.00004 -0.00004 2.63811 R17 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05345 R18 2.64261 0.00002 0.00000 0.00004 0.00004 2.64265 R19 2.05334 0.00000 0.00000 0.00000 0.00000 2.05334 R20 2.63614 -0.00002 0.00000 -0.00005 -0.00005 2.63610 R21 2.05354 -0.00000 0.00000 -0.00000 -0.00000 2.05354 R22 2.05507 -0.00000 0.00000 -0.00001 -0.00001 2.05505 A1 1.99499 -0.00001 0.00000 0.00001 0.00001 1.99501 A2 1.90853 -0.00001 0.00000 -0.00001 -0.00001 1.90853 A3 1.81620 -0.00000 0.00000 -0.00006 -0.00006 1.81613 A4 1.93242 0.00001 0.00000 0.00005 0.00005 1.93247 A5 1.93418 0.00001 0.00000 0.00002 0.00002 1.93421 A6 1.87049 -0.00000 0.00000 -0.00002 -0.00002 1.87047 A7 2.35122 -0.00002 0.00000 0.00162 0.00161 2.35283 A8 2.10231 0.00002 0.00000 0.00040 0.00040 2.10270 A9 1.66799 -0.00000 0.00000 0.00040 0.00040 1.66839 A10 1.78573 0.00004 0.00000 0.00062 0.00062 1.78635 A11 1.62987 0.00002 0.00000 0.00045 0.00045 1.63032 A12 2.86693 -0.00006 0.00000 -0.00111 -0.00111 2.86582 A13 1.83581 -0.00003 0.00000 -0.00064 -0.00064 1.83517 A14 2.78216 0.00004 0.00000 0.00111 0.00111 2.78327 A15 1.66521 -0.00001 0.00000 -0.00047 -0.00047 1.66475 A16 1.69763 0.00001 0.00000 -0.00011 -0.00011 1.69753 A17 2.43039 -0.00002 0.00000 -0.00018 -0.00018 2.43021 A18 2.10247 0.00002 0.00000 0.00007 0.00007 2.10254 A19 2.10395 -0.00002 0.00000 -0.00008 -0.00008 2.10387 A20 2.07665 0.00000 0.00000 0.00002 0.00002 2.07667 A21 2.10479 -0.00000 0.00000 -0.00002 -0.00002 2.10476 A22 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A23 2.09131 -0.00000 0.00000 0.00002 0.00002 2.09133 A24 2.09498 0.00000 0.00000 0.00002 0.00002 2.09500 A25 2.09089 -0.00000 0.00000 -0.00002 -0.00002 2.09087 A26 2.09731 0.00000 0.00000 0.00000 0.00000 2.09732 A27 2.08998 -0.00000 0.00000 -0.00001 -0.00001 2.08997 A28 2.09701 0.00000 0.00000 0.00002 0.00002 2.09703 A29 2.09620 -0.00000 0.00000 -0.00001 -0.00001 2.09618 A30 2.09603 -0.00000 0.00000 -0.00001 -0.00001 2.09602 A31 2.09584 -0.00000 0.00000 -0.00002 -0.00002 2.09582 A32 2.09131 0.00001 0.00000 0.00003 0.00003 2.09134 A33 2.10394 0.00000 0.00000 0.00000 0.00000 2.10395 A34 2.08699 -0.00001 0.00000 -0.00006 -0.00006 2.08693 A35 2.09226 0.00001 0.00000 0.00006 0.00006 2.09231 D1 1.39435 0.00001 0.00000 0.00714 0.00714 1.40149 D2 -1.01033 0.00002 0.00000 0.00214 0.00214 -1.00819 D3 -2.71148 0.00001 0.00000 0.00721 0.00721 -2.70426 D4 1.16703 0.00002 0.00000 0.00221 0.00221 1.16925 D5 -0.71765 0.00001 0.00000 0.00715 0.00715 -0.71050 D6 -3.12232 0.00001 0.00000 0.00215 0.00215 -3.12017 D7 1.86838 -0.00000 0.00000 0.00185 0.00185 1.87022 D8 -1.25667 -0.00000 0.00000 0.00174 0.00174 -1.25493 D9 -0.29626 0.00001 0.00000 0.00181 0.00181 -0.29445 D10 2.86188 0.00001 0.00000 0.00170 0.00170 2.86358 D11 -2.36947 -0.00001 0.00000 0.00179 0.00179 -2.36768 D12 0.78867 -0.00001 0.00000 0.00169 0.00169 0.79036 D13 -2.60631 -0.00001 0.00000 -0.00367 -0.00367 -2.60998 D14 0.55449 -0.00001 0.00000 -0.00305 -0.00305 0.55145 D15 -0.08596 -0.00000 0.00000 0.00042 0.00042 -0.08555 D16 3.07484 -0.00000 0.00000 0.00104 0.00104 3.07588 D17 2.78228 -0.00001 0.00000 0.00291 0.00291 2.78519 D18 0.14112 0.00000 0.00000 -0.00096 -0.00095 0.14016 D19 0.03921 0.00000 0.00000 -0.00012 -0.00012 0.03909 D20 -3.09953 -0.00002 0.00000 -0.00155 -0.00155 -3.10108 D21 3.11003 0.00000 0.00000 -0.00213 -0.00213 3.10791 D22 -0.02870 -0.00002 0.00000 -0.00355 -0.00355 -0.03226 D23 0.00643 0.00000 0.00000 -0.00019 -0.00019 0.00624 D24 -3.13617 0.00001 0.00000 0.00031 0.00031 -3.13586 D25 -0.12093 -0.00000 0.00000 0.00092 0.00092 -0.12001 D26 -3.12569 -0.00000 0.00000 -0.00021 -0.00021 -3.12589 D27 0.01963 0.00000 0.00000 -0.00020 -0.00020 0.01944 D28 -0.00038 -0.00000 0.00000 -0.00010 -0.00010 -0.00049 D29 -3.13824 0.00000 0.00000 -0.00010 -0.00010 -3.13834 D30 3.12383 0.00000 0.00000 0.00029 0.00029 3.12412 D31 -0.01658 -0.00000 0.00000 0.00011 0.00011 -0.01648 D32 -0.00146 0.00000 0.00000 0.00018 0.00018 -0.00127 D33 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14132 D34 0.00191 -0.00000 0.00000 0.00001 0.00001 0.00192 D35 -3.13828 0.00000 0.00000 0.00002 0.00002 -3.13826 D36 3.13976 -0.00000 0.00000 0.00000 0.00000 3.13976 D37 -0.00043 -0.00000 0.00000 0.00001 0.00001 -0.00041 D38 -0.00159 -0.00000 0.00000 0.00001 0.00001 -0.00159 D39 -3.14038 -0.00000 0.00000 -0.00001 -0.00001 -3.14039 D40 3.13859 -0.00000 0.00000 -0.00001 -0.00001 3.13859 D41 -0.00020 -0.00000 0.00000 -0.00002 -0.00002 -0.00022 D42 -0.00023 0.00000 0.00000 0.00007 0.00007 -0.00016 D43 -3.13714 0.00000 0.00000 0.00005 0.00005 -3.13710 D44 3.13856 0.00000 0.00000 0.00009 0.00009 3.13865 D45 0.00165 0.00000 0.00000 0.00006 0.00006 0.00171 D46 0.00177 -0.00000 0.00000 -0.00017 -0.00017 0.00160 D47 -3.14100 0.00000 0.00000 0.00001 0.00001 -3.14099 D48 3.13869 -0.00000 0.00000 -0.00014 -0.00014 3.13855 D49 -0.00408 0.00000 0.00000 0.00004 0.00004 -0.00404 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.015810 0.001800 NO RMS Displacement 0.003987 0.001200 NO Predicted change in Energy=-2.810072D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129735 0.802856 -0.139581 2 7 0 0.359947 0.579826 1.300948 3 6 0 0.901624 -1.169846 2.539979 4 6 0 0.349958 -0.914180 3.612969 5 7 0 -0.704294 0.960796 3.278013 6 7 0 -0.395328 1.106184 2.155933 7 1 0 0.045283 -1.019853 4.632159 8 1 0 1.480082 -1.621111 1.763270 9 6 0 -1.243144 0.381324 -0.624620 10 6 0 -2.205847 1.342847 -0.953462 11 6 0 -3.478551 0.957152 -1.383050 12 6 0 -3.800784 -0.397313 -1.485467 13 6 0 -2.845139 -1.364525 -1.158582 14 6 0 -1.574893 -0.976609 -0.732065 15 1 0 -0.834208 -1.731669 -0.479285 16 1 0 -3.088769 -2.420388 -1.240331 17 1 0 -4.789377 -0.699314 -1.820334 18 1 0 -4.214961 1.714449 -1.637982 19 1 0 -1.957928 2.398992 -0.876558 20 1 0 0.319318 1.855578 -0.378966 21 1 0 0.911998 0.214806 -0.627765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.475759 0.000000 3 C 3.415759 2.211326 0.000000 4 C 4.132595 2.752743 1.233292 0.000000 5 N 3.521435 2.277396 2.768268 2.176966 0.000000 6 N 2.374254 1.256380 2.647620 2.600054 1.172887 7 H 5.108708 3.708767 2.265621 1.068991 2.513672 8 H 3.364506 2.512482 1.068424 2.279982 3.705697 9 C 1.515833 2.513388 4.125633 4.708872 3.982047 10 C 2.531588 3.499695 5.307931 5.699000 4.506219 11 C 3.819653 4.698967 6.253016 6.566550 5.424207 12 C 4.324442 5.102019 6.238082 6.594684 5.841528 13 C 3.819134 4.483566 5.268348 5.760135 5.447358 14 C 2.534421 3.209243 4.108132 4.752712 4.537864 15 H 2.732837 3.152498 3.527706 4.337866 4.624234 16 H 4.686120 5.230012 5.637183 6.135799 6.126464 17 H 5.411017 6.155821 7.184791 7.481959 6.740698 18 H 4.685359 5.554680 7.207909 7.437786 6.087674 19 H 2.729308 3.663801 5.708447 6.038153 4.571702 20 H 1.096116 2.109812 4.244115 4.858811 3.901527 21 H 1.093645 2.039101 3.457162 4.424288 4.292319 6 7 8 9 10 6 N 0.000000 7 H 3.293307 0.000000 8 H 3.333090 3.263538 0.000000 9 C 2.995946 5.590802 4.138567 0.000000 10 C 3.605874 6.469088 5.454517 1.399807 0.000000 11 C 4.696049 7.246288 6.413643 2.429781 1.397527 12 C 5.207440 7.252939 6.319773 2.808710 2.419713 13 C 4.805412 6.481205 5.225954 2.428887 2.789379 14 C 3.750991 5.603726 3.996868 1.401993 2.413917 15 H 3.897486 5.235174 3.224472 2.157102 3.399836 16 H 5.588018 6.802199 5.525836 3.411014 3.876052 17 H 6.195013 8.069160 7.279976 3.895289 3.405365 18 H 5.417875 8.058582 7.424823 3.411131 2.154807 19 H 3.648159 6.785817 5.911838 2.155312 1.087575 20 H 2.738251 5.783992 4.245458 2.162189 2.639962 21 H 3.201972 5.471963 3.067632 2.161568 3.331593 11 12 13 14 15 11 C 0.000000 12 C 1.396030 0.000000 13 C 2.416978 1.398431 0.000000 14 C 2.790542 2.420287 1.394963 0.000000 15 H 3.878027 3.404920 2.154085 1.087487 0.000000 16 H 3.402951 2.158677 1.086685 2.152824 2.477210 17 H 2.157165 1.086580 2.158815 3.405015 4.302038 18 H 1.086641 2.157392 3.403868 3.877169 4.964655 19 H 2.155860 3.403852 3.876950 3.400334 4.299177 20 H 4.029785 4.824428 4.581556 3.425492 3.769486 21 H 4.516464 4.829147 4.110004 2.759524 2.619169 16 17 18 19 20 16 H 0.000000 17 H 2.488085 0.000000 18 H 4.303871 2.487862 0.000000 19 H 4.963623 4.302013 2.478420 0.000000 20 H 5.535421 5.890991 4.707943 2.393480 0.000000 21 H 4.829660 5.896059 5.436467 3.615112 1.762186 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.293882 0.782462 -1.403901 2 7 0 1.563076 0.545678 -0.689096 3 6 0 2.905200 -1.192670 -0.430617 4 6 0 3.386462 -0.990512 0.686758 5 7 0 2.421786 0.825423 1.401572 6 7 0 1.740895 1.010248 0.464614 7 1 0 3.989217 -1.133467 1.557960 8 1 0 2.675350 -1.594176 -1.393681 9 6 0 -0.937240 0.290454 -0.669042 10 6 0 -1.819463 1.199938 -0.074080 11 6 0 -2.945276 0.748514 0.620069 12 6 0 -3.197699 -0.620314 0.727269 13 6 0 -2.321310 -1.535854 0.136218 14 6 0 -1.199478 -1.082297 -0.557829 15 1 0 -0.520551 -1.797287 -1.016605 16 1 0 -2.514811 -2.602432 0.212718 17 1 0 -4.073054 -0.973344 1.265579 18 1 0 -3.623237 1.466028 1.074307 19 1 0 -1.627035 2.267143 -0.156937 20 1 0 0.203895 1.848906 -1.640689 21 1 0 0.419449 0.250851 -2.351362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8900950 0.5458307 0.5144742 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 616.0095422141 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000023 0.000048 -0.000333 Ang= 0.04 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. Inv3: Mode=1 IEnd= 9980928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1822. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1822 546. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1822. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-13 for 1623 1597. Error on total polarization charges = 0.00819 SCF Done: E(RB3LYP) = -512.451384365 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000005867 -0.000025075 -0.000022281 2 7 -0.000002843 0.000043345 0.000029683 3 6 -0.000073804 -0.000003946 -0.000050314 4 6 0.000105234 0.000015175 0.000042536 5 7 -0.000003551 -0.000010857 0.000018644 6 7 0.000000152 -0.000010064 -0.000030160 7 1 -0.000047307 -0.000017670 -0.000018026 8 1 0.000019254 -0.000006404 0.000008081 9 6 -0.000004943 0.000035308 0.000006133 10 6 0.000017902 -0.000006434 0.000010553 11 6 -0.000014595 -0.000015318 -0.000003721 12 6 -0.000004291 0.000023526 -0.000004245 13 6 0.000021480 -0.000005155 0.000007584 14 6 -0.000011940 -0.000020338 -0.000012651 15 1 0.000005938 0.000002509 0.000002760 16 1 -0.000002303 0.000001814 -0.000003548 17 1 0.000000828 -0.000000735 -0.000000071 18 1 0.000001009 0.000003139 0.000001969 19 1 -0.000003523 0.000001323 -0.000000393 20 1 0.000007152 -0.000000700 0.000001734 21 1 -0.000003982 -0.000003444 0.000015734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105234 RMS 0.000023368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043940 RMS 0.000009056 Search for a saddle point. Step number 57 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04577 0.00059 0.00148 0.00201 0.00649 Eigenvalues --- 0.01398 0.01544 0.01727 0.02069 0.02112 Eigenvalues --- 0.02130 0.02132 0.02136 0.02140 0.02144 Eigenvalues --- 0.02235 0.02273 0.02777 0.05011 0.06550 Eigenvalues --- 0.07171 0.10377 0.13448 0.13639 0.15950 Eigenvalues --- 0.15997 0.15999 0.16000 0.16019 0.17638 Eigenvalues --- 0.21983 0.22002 0.22023 0.22508 0.23647 Eigenvalues --- 0.24994 0.25505 0.31349 0.34191 0.34206 Eigenvalues --- 0.35115 0.35136 0.35205 0.35205 0.35217 Eigenvalues --- 0.36158 0.36460 0.36473 0.41812 0.41880 Eigenvalues --- 0.45440 0.45831 0.45965 0.46353 0.66678 Eigenvalues --- 0.75154 0.87237 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 A11 1 0.65483 0.62790 0.23795 0.14497 -0.11057 A16 R7 A9 A15 A14 1 -0.10633 -0.10221 -0.09506 -0.08674 0.08660 RFO step: Lambda0=2.744435845D-09 Lambda=-1.54353143D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047122 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78878 -0.00000 0.00000 0.00003 0.00003 2.78881 R2 2.86451 -0.00001 0.00000 -0.00002 -0.00002 2.86449 R3 2.07136 -0.00000 0.00000 0.00000 0.00000 2.07136 R4 2.06669 -0.00001 0.00000 -0.00001 -0.00001 2.06668 R5 4.17880 -0.00001 0.00000 -0.00076 -0.00076 4.17804 R6 2.37421 -0.00002 0.00000 0.00001 0.00001 2.37423 R7 2.33058 -0.00000 0.00000 -0.00001 -0.00001 2.33058 R8 2.01903 0.00001 0.00000 0.00002 0.00002 2.01905 R9 4.11387 0.00001 0.00000 0.00076 0.00076 4.11463 R10 2.02010 -0.00000 0.00000 -0.00002 -0.00002 2.02008 R11 2.21643 0.00002 0.00000 -0.00003 -0.00003 2.21640 R12 2.64525 -0.00001 0.00000 -0.00001 -0.00001 2.64525 R13 2.64938 0.00001 0.00000 0.00002 0.00002 2.64940 R14 2.64094 0.00001 0.00000 0.00000 0.00000 2.64095 R15 2.05522 -0.00000 0.00000 -0.00000 -0.00000 2.05522 R16 2.63811 -0.00001 0.00000 -0.00001 -0.00001 2.63811 R17 2.05345 0.00000 0.00000 0.00000 0.00000 2.05345 R18 2.64265 0.00001 0.00000 0.00001 0.00001 2.64266 R19 2.05334 -0.00000 0.00000 -0.00000 -0.00000 2.05334 R20 2.63610 -0.00001 0.00000 -0.00001 -0.00001 2.63609 R21 2.05354 -0.00000 0.00000 -0.00000 -0.00000 2.05354 R22 2.05505 0.00000 0.00000 0.00001 0.00001 2.05506 A1 1.99501 -0.00001 0.00000 0.00001 0.00001 1.99501 A2 1.90853 0.00000 0.00000 0.00001 0.00001 1.90853 A3 1.81613 -0.00001 0.00000 -0.00009 -0.00009 1.81604 A4 1.93247 0.00001 0.00000 0.00008 0.00008 1.93255 A5 1.93421 0.00001 0.00000 -0.00001 -0.00001 1.93419 A6 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A7 2.35283 -0.00004 0.00000 -0.00048 -0.00048 2.35235 A8 2.10270 0.00002 0.00000 -0.00005 -0.00005 2.10265 A9 1.66839 0.00001 0.00000 0.00012 0.00012 1.66851 A10 1.78635 0.00001 0.00000 0.00034 0.00034 1.78669 A11 1.63032 0.00001 0.00000 0.00018 0.00018 1.63050 A12 2.86582 -0.00002 0.00000 -0.00055 -0.00055 2.86527 A13 1.83517 -0.00001 0.00000 -0.00035 -0.00035 1.83482 A14 2.78327 0.00002 0.00000 0.00052 0.00052 2.78379 A15 1.66475 -0.00001 0.00000 -0.00017 -0.00017 1.66457 A16 1.69753 0.00001 0.00000 -0.00018 -0.00018 1.69735 A17 2.43021 -0.00002 0.00000 0.00004 0.00004 2.43025 A18 2.10254 0.00001 0.00000 0.00004 0.00004 2.10257 A19 2.10387 -0.00002 0.00000 -0.00005 -0.00005 2.10382 A20 2.07667 0.00000 0.00000 0.00001 0.00001 2.07668 A21 2.10476 -0.00000 0.00000 -0.00001 -0.00001 2.10476 A22 2.08709 0.00000 0.00000 0.00002 0.00002 2.08711 A23 2.09133 -0.00000 0.00000 -0.00001 -0.00001 2.09132 A24 2.09500 0.00000 0.00000 -0.00000 -0.00000 2.09500 A25 2.09087 -0.00000 0.00000 -0.00000 -0.00000 2.09086 A26 2.09732 0.00000 0.00000 0.00000 0.00000 2.09732 A27 2.08997 0.00000 0.00000 0.00001 0.00001 2.08998 A28 2.09703 0.00000 0.00000 -0.00000 -0.00000 2.09702 A29 2.09618 -0.00000 0.00000 -0.00001 -0.00001 2.09618 A30 2.09602 -0.00000 0.00000 -0.00001 -0.00001 2.09602 A31 2.09582 -0.00000 0.00000 -0.00001 -0.00001 2.09581 A32 2.09134 0.00000 0.00000 0.00001 0.00001 2.09135 A33 2.10395 -0.00000 0.00000 -0.00001 -0.00001 2.10394 A34 2.08693 -0.00000 0.00000 -0.00002 -0.00002 2.08690 A35 2.09231 0.00001 0.00000 0.00003 0.00003 2.09234 D1 1.40149 -0.00000 0.00000 0.00009 0.00009 1.40157 D2 -1.00819 0.00001 0.00000 0.00084 0.00084 -1.00735 D3 -2.70426 0.00000 0.00000 0.00020 0.00020 -2.70406 D4 1.16925 0.00001 0.00000 0.00095 0.00095 1.17020 D5 -0.71050 -0.00000 0.00000 0.00016 0.00016 -0.71034 D6 -3.12017 0.00001 0.00000 0.00091 0.00091 -3.11926 D7 1.87022 0.00001 0.00000 -0.00040 -0.00040 1.86982 D8 -1.25493 0.00001 0.00000 -0.00029 -0.00029 -1.25522 D9 -0.29445 0.00000 0.00000 -0.00048 -0.00048 -0.29493 D10 2.86358 0.00000 0.00000 -0.00036 -0.00036 2.86322 D11 -2.36768 -0.00001 0.00000 -0.00053 -0.00053 -2.36820 D12 0.79036 -0.00001 0.00000 -0.00041 -0.00041 0.78995 D13 -2.60998 -0.00001 0.00000 0.00039 0.00039 -2.60959 D14 0.55145 -0.00001 0.00000 0.00074 0.00074 0.55219 D15 -0.08555 -0.00001 0.00000 -0.00023 -0.00023 -0.08578 D16 3.07588 -0.00000 0.00000 0.00012 0.00012 3.07600 D17 2.78519 -0.00002 0.00000 -0.00048 -0.00048 2.78471 D18 0.14016 0.00001 0.00000 0.00024 0.00024 0.14040 D19 0.03909 0.00000 0.00000 0.00015 0.00015 0.03924 D20 -3.10108 -0.00002 0.00000 -0.00101 -0.00101 -3.10209 D21 3.10791 0.00000 0.00000 -0.00098 -0.00098 3.10692 D22 -0.03226 -0.00002 0.00000 -0.00215 -0.00215 -0.03440 D23 0.00624 0.00000 0.00000 -0.00009 -0.00009 0.00616 D24 -3.13586 0.00001 0.00000 0.00032 0.00032 -3.13553 D25 -0.12001 -0.00001 0.00000 -0.00015 -0.00015 -0.12016 D26 -3.12589 0.00000 0.00000 0.00012 0.00012 -3.12577 D27 0.01944 0.00000 0.00000 0.00014 0.00014 0.01957 D28 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00048 D29 -3.13834 0.00000 0.00000 0.00002 0.00002 -3.13832 D30 3.12412 -0.00000 0.00000 -0.00015 -0.00015 3.12397 D31 -0.01648 0.00000 0.00000 -0.00007 -0.00007 -0.01654 D32 -0.00127 -0.00000 0.00000 -0.00003 -0.00003 -0.00131 D33 3.14132 0.00000 0.00000 0.00005 0.00005 3.14136 D34 0.00192 0.00000 0.00000 0.00001 0.00001 0.00193 D35 -3.13826 -0.00000 0.00000 0.00001 0.00001 -3.13825 D36 3.13976 -0.00000 0.00000 -0.00001 -0.00001 3.13975 D37 -0.00041 -0.00000 0.00000 -0.00001 -0.00001 -0.00042 D38 -0.00159 -0.00000 0.00000 0.00001 0.00001 -0.00157 D39 -3.14039 -0.00000 0.00000 -0.00001 -0.00001 -3.14041 D40 3.13859 0.00000 0.00000 0.00001 0.00001 3.13860 D41 -0.00022 -0.00000 0.00000 -0.00002 -0.00002 -0.00024 D42 -0.00016 -0.00000 0.00000 -0.00004 -0.00004 -0.00021 D43 -3.13710 -0.00000 0.00000 -0.00003 -0.00003 -3.13712 D44 3.13865 0.00000 0.00000 -0.00002 -0.00002 3.13863 D45 0.00171 0.00000 0.00000 -0.00000 -0.00000 0.00171 D46 0.00160 0.00000 0.00000 0.00005 0.00005 0.00166 D47 -3.14099 -0.00000 0.00000 -0.00003 -0.00003 -3.14102 D48 3.13855 0.00000 0.00000 0.00004 0.00004 3.13859 D49 -0.00404 -0.00000 0.00000 -0.00004 -0.00004 -0.00409 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001850 0.001800 NO RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-7.580558D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129954 0.802802 -0.139652 2 7 0 0.360069 0.580195 1.300973 3 6 0 0.901479 -1.169423 2.539477 4 6 0 0.349654 -0.914445 3.612544 5 7 0 -0.705138 0.960702 3.277613 6 7 0 -0.395739 1.106239 2.155690 7 1 0 0.044303 -1.020442 4.631490 8 1 0 1.480535 -1.620412 1.763038 9 6 0 -1.242954 0.381331 -0.624624 10 6 0 -2.205683 1.342855 -0.953370 11 6 0 -3.478455 0.957155 -1.382758 12 6 0 -3.800721 -0.397306 -1.485056 13 6 0 -2.845053 -1.364527 -1.158239 14 6 0 -1.574732 -0.976612 -0.731960 15 1 0 -0.834015 -1.731654 -0.479199 16 1 0 -3.088734 -2.420386 -1.239876 17 1 0 -4.789370 -0.699308 -1.819755 18 1 0 -4.214887 1.714453 -1.637627 19 1 0 -1.957744 2.399002 -0.876570 20 1 0 0.319822 1.855392 -0.379393 21 1 0 0.912130 0.214389 -0.627523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.475773 0.000000 3 C 3.415063 2.210923 0.000000 4 C 4.132334 2.752712 1.233288 0.000000 5 N 3.521365 2.277401 2.768302 2.177370 0.000000 6 N 2.374241 1.256387 2.647396 2.600231 1.172868 7 H 5.108361 3.708651 2.265715 1.068983 2.513876 8 H 3.363966 2.512294 1.068435 2.279902 3.705840 9 C 1.515821 2.513394 4.124920 4.708400 3.981503 10 C 2.531599 3.499542 5.307163 5.698485 4.505429 11 C 3.819653 4.698806 6.252206 6.565847 5.423132 12 C 4.324416 5.101925 6.237284 6.593828 5.840362 13 C 3.819098 4.483579 5.267606 5.759263 5.446349 14 C 2.534383 3.209349 4.107444 4.752036 4.537185 15 H 2.732764 3.152697 3.527102 4.337196 4.623746 16 H 4.686085 5.230071 5.636508 6.134848 6.125438 17 H 5.410991 6.155712 7.183987 7.481024 6.739417 18 H 4.685369 5.554470 7.207090 7.437099 6.086548 19 H 2.729356 3.663606 5.707731 6.037812 4.571101 20 H 1.096117 2.109828 4.243540 4.858853 3.901885 21 H 1.093639 2.039039 3.456144 4.423665 4.292158 6 7 8 9 10 6 N 0.000000 7 H 3.293326 0.000000 8 H 3.333048 3.263547 0.000000 9 C 2.995565 5.590056 4.138273 0.000000 10 C 3.605293 6.468251 5.454176 1.399803 0.000000 11 C 4.695314 7.245129 6.413382 2.429775 1.397529 12 C 5.206686 7.251526 6.319634 2.808699 2.419710 13 C 4.804785 6.479795 5.225902 2.428887 2.789388 14 C 3.750575 5.602659 3.996768 1.402001 2.413928 15 H 3.897225 5.234158 3.224461 2.157102 3.399841 16 H 5.587413 6.800640 5.525909 3.411021 3.876062 17 H 6.194203 8.067594 7.279873 3.895277 3.405362 18 H 5.417109 8.057430 7.424532 3.411125 2.154807 19 H 3.647698 6.785242 5.911429 2.155318 1.087574 20 H 2.738595 5.784054 4.244819 2.162236 2.640136 21 H 3.201904 5.471302 3.066653 2.161542 3.331722 11 12 13 14 15 11 C 0.000000 12 C 1.396025 0.000000 13 C 2.416985 1.398437 0.000000 14 C 2.790547 2.420284 1.394958 0.000000 15 H 3.878038 3.404934 2.154101 1.087492 0.000000 16 H 3.402953 2.158678 1.086685 2.152827 2.477244 17 H 2.157159 1.086579 2.158816 3.405009 4.302053 18 H 1.086642 2.157391 3.403877 3.877174 4.964665 19 H 2.155855 3.403845 3.876959 3.400350 4.299185 20 H 4.029948 4.824522 4.581585 3.425476 3.769377 21 H 4.516560 4.829130 4.109873 2.759325 2.618798 16 17 18 19 20 16 H 0.000000 17 H 2.488078 0.000000 18 H 4.303873 2.487859 0.000000 19 H 4.963631 4.302002 2.478408 0.000000 20 H 5.535429 5.891093 4.708142 2.393743 0.000000 21 H 4.829485 5.896045 5.436617 3.615347 1.762183 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294080 0.782646 -1.403986 2 7 0 1.563247 0.546151 -0.689009 3 6 0 2.904785 -1.192193 -0.430905 4 6 0 3.385973 -0.990933 0.686660 5 7 0 2.420940 0.825010 1.402201 6 7 0 1.740480 1.010174 0.465019 7 1 0 3.988083 -1.134402 1.558213 8 1 0 2.675557 -1.593221 -1.394328 9 6 0 -0.937039 0.290562 -0.669201 10 6 0 -1.819232 1.199937 -0.074034 11 6 0 -2.944962 0.748373 0.620163 12 6 0 -3.197315 -0.620475 0.727207 13 6 0 -2.320939 -1.535914 0.135969 14 6 0 -1.199214 -1.082223 -0.558155 15 1 0 -0.520261 -1.797109 -1.017066 16 1 0 -2.514386 -2.602508 0.212380 17 1 0 -4.072598 -0.973610 1.265565 18 1 0 -3.622908 1.465803 1.074556 19 1 0 -1.626871 2.267162 -0.156771 20 1 0 0.204007 1.849025 -1.641039 21 1 0 0.419887 0.250832 -2.351294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8898201 0.5459516 0.5146067 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 616.0297313170 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000108 0.000029 -0.000006 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. Inv3: Mode=1 IEnd= 9991875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1813. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1181 1112. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1813. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-13 for 1614 1598. Error on total polarization charges = 0.00819 SCF Done: E(RB3LYP) = -512.451384510 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000002410 -0.000034344 -0.000020062 2 7 -0.000010614 0.000053080 0.000020815 3 6 -0.000046586 -0.000020646 -0.000043179 4 6 0.000075829 0.000029531 0.000032134 5 7 -0.000005637 -0.000016249 0.000025437 6 7 0.000004738 -0.000004577 -0.000024310 7 1 -0.000037795 -0.000018627 -0.000014080 8 1 0.000012563 -0.000005104 0.000006768 9 6 -0.000005992 0.000028338 0.000009462 10 6 0.000016529 -0.000005424 0.000007321 11 6 -0.000011979 -0.000012322 -0.000004798 12 6 -0.000004784 0.000017987 -0.000001495 13 6 0.000018394 -0.000003470 0.000001834 14 6 -0.000010034 -0.000014810 -0.000005657 15 1 0.000002168 0.000003446 -0.000000234 16 1 -0.000001471 0.000001684 -0.000003987 17 1 0.000000563 -0.000000927 -0.000000202 18 1 0.000001130 0.000002414 0.000001868 19 1 -0.000002161 0.000001479 0.000001268 20 1 0.000002639 -0.000000106 0.000003505 21 1 0.000000089 -0.000001354 0.000007593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075829 RMS 0.000019372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046658 RMS 0.000008034 Search for a saddle point. Step number 58 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04547 0.00052 0.00151 0.00279 0.00372 Eigenvalues --- 0.01333 0.01536 0.01717 0.02052 0.02081 Eigenvalues --- 0.02122 0.02134 0.02136 0.02140 0.02141 Eigenvalues --- 0.02156 0.02241 0.02683 0.05011 0.06549 Eigenvalues --- 0.07078 0.10362 0.13429 0.13602 0.15947 Eigenvalues --- 0.15997 0.15999 0.16000 0.16019 0.17514 Eigenvalues --- 0.21977 0.22002 0.22018 0.22506 0.23647 Eigenvalues --- 0.24973 0.25488 0.31345 0.34191 0.34206 Eigenvalues --- 0.35115 0.35136 0.35205 0.35205 0.35217 Eigenvalues --- 0.36155 0.36460 0.36473 0.41812 0.41880 Eigenvalues --- 0.45415 0.45831 0.45959 0.46353 0.66673 Eigenvalues --- 0.75126 0.87202 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 A11 1 0.66768 0.61823 0.23758 0.15290 -0.11272 A16 R7 A9 A15 A14 1 -0.10389 -0.10224 -0.09670 -0.08541 0.08002 RFO step: Lambda0=2.952268863D-09 Lambda=-4.59028937D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00449968 RMS(Int)= 0.00000607 Iteration 2 RMS(Cart)= 0.00000967 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78881 -0.00000 0.00000 0.00019 0.00019 2.78899 R2 2.86449 -0.00001 0.00000 -0.00009 -0.00009 2.86440 R3 2.07136 -0.00000 0.00000 -0.00001 -0.00001 2.07135 R4 2.06668 -0.00000 0.00000 -0.00002 -0.00002 2.06665 R5 4.17804 -0.00000 0.00000 -0.00127 -0.00127 4.17677 R6 2.37423 -0.00001 0.00000 0.00006 0.00006 2.37429 R7 2.33058 0.00000 0.00000 -0.00001 -0.00001 2.33057 R8 2.01905 0.00000 0.00000 0.00004 0.00004 2.01909 R9 4.11463 -0.00000 0.00000 0.00153 0.00153 4.11616 R10 2.02008 -0.00000 0.00000 -0.00002 -0.00002 2.02006 R11 2.21640 0.00003 0.00000 -0.00008 -0.00008 2.21632 R12 2.64525 -0.00001 0.00000 0.00000 0.00000 2.64525 R13 2.64940 0.00001 0.00000 0.00002 0.00002 2.64942 R14 2.64095 0.00001 0.00000 0.00000 0.00000 2.64095 R15 2.05522 0.00000 0.00000 0.00000 0.00000 2.05522 R16 2.63811 -0.00001 0.00000 -0.00000 -0.00000 2.63810 R17 2.05345 -0.00000 0.00000 -0.00000 -0.00000 2.05345 R18 2.64266 0.00001 0.00000 0.00000 0.00000 2.64266 R19 2.05334 0.00000 0.00000 0.00000 0.00000 2.05334 R20 2.63609 -0.00001 0.00000 -0.00000 -0.00000 2.63609 R21 2.05354 -0.00000 0.00000 -0.00000 -0.00000 2.05353 R22 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05506 A1 1.99501 -0.00000 0.00000 -0.00003 -0.00003 1.99498 A2 1.90853 0.00000 0.00000 -0.00025 -0.00025 1.90828 A3 1.81604 -0.00000 0.00000 0.00000 0.00000 1.81605 A4 1.93255 0.00000 0.00000 0.00013 0.00013 1.93268 A5 1.93419 0.00001 0.00000 0.00009 0.00009 1.93429 A6 1.87047 0.00000 0.00000 0.00005 0.00005 1.87052 A7 2.35235 -0.00005 0.00000 -0.00262 -0.00263 2.34973 A8 2.10265 0.00003 0.00000 -0.00012 -0.00012 2.10253 A9 1.66851 0.00001 0.00000 0.00008 0.00008 1.66860 A10 1.78669 0.00000 0.00000 0.00066 0.00066 1.78736 A11 1.63050 0.00001 0.00000 0.00047 0.00047 1.63097 A12 2.86527 -0.00001 0.00000 -0.00124 -0.00124 2.86403 A13 1.83482 -0.00000 0.00000 -0.00067 -0.00067 1.83415 A14 2.78379 0.00001 0.00000 0.00097 0.00097 2.78476 A15 1.66457 -0.00001 0.00000 -0.00030 -0.00030 1.66427 A16 1.69735 0.00000 0.00000 -0.00042 -0.00042 1.69693 A17 2.43025 -0.00001 0.00000 0.00022 0.00022 2.43047 A18 2.10257 0.00001 0.00000 0.00005 0.00005 2.10262 A19 2.10382 -0.00001 0.00000 -0.00005 -0.00005 2.10377 A20 2.07668 0.00000 0.00000 0.00000 0.00000 2.07668 A21 2.10476 -0.00000 0.00000 -0.00001 -0.00001 2.10475 A22 2.08711 0.00000 0.00000 0.00004 0.00004 2.08715 A23 2.09132 -0.00000 0.00000 -0.00003 -0.00003 2.09128 A24 2.09500 0.00000 0.00000 0.00001 0.00001 2.09500 A25 2.09086 -0.00000 0.00000 -0.00002 -0.00002 2.09085 A26 2.09732 0.00000 0.00000 0.00001 0.00001 2.09733 A27 2.08998 -0.00000 0.00000 0.00001 0.00001 2.08999 A28 2.09702 0.00000 0.00000 0.00001 0.00001 2.09703 A29 2.09618 -0.00000 0.00000 -0.00002 -0.00002 2.09616 A30 2.09602 -0.00000 0.00000 -0.00002 -0.00002 2.09600 A31 2.09581 -0.00000 0.00000 -0.00002 -0.00002 2.09579 A32 2.09135 0.00000 0.00000 0.00004 0.00004 2.09139 A33 2.10394 -0.00000 0.00000 0.00001 0.00001 2.10395 A34 2.08690 -0.00000 0.00000 -0.00003 -0.00003 2.08687 A35 2.09234 0.00000 0.00000 0.00002 0.00002 2.09237 D1 1.40157 -0.00000 0.00000 -0.00343 -0.00343 1.39815 D2 -1.00735 0.00001 0.00000 0.00182 0.00182 -1.00553 D3 -2.70406 -0.00000 0.00000 -0.00348 -0.00347 -2.70754 D4 1.17020 0.00001 0.00000 0.00177 0.00177 1.17197 D5 -0.71034 -0.00000 0.00000 -0.00353 -0.00353 -0.71386 D6 -3.11926 0.00001 0.00000 0.00172 0.00172 -3.11754 D7 1.86982 0.00000 0.00000 -0.00602 -0.00602 1.86380 D8 -1.25522 0.00000 0.00000 -0.00574 -0.00574 -1.26096 D9 -0.29493 0.00000 0.00000 -0.00577 -0.00577 -0.30070 D10 2.86322 0.00000 0.00000 -0.00549 -0.00549 2.85773 D11 -2.36820 -0.00000 0.00000 -0.00597 -0.00597 -2.37418 D12 0.78995 -0.00000 0.00000 -0.00569 -0.00569 0.78425 D13 -2.60959 -0.00001 0.00000 0.00319 0.00319 -2.60640 D14 0.55219 -0.00001 0.00000 0.00467 0.00467 0.55686 D15 -0.08578 -0.00000 0.00000 -0.00101 -0.00101 -0.08679 D16 3.07600 -0.00000 0.00000 0.00047 0.00048 3.07647 D17 2.78471 -0.00003 0.00000 -0.00344 -0.00345 2.78126 D18 0.14040 0.00001 0.00000 0.00114 0.00114 0.14155 D19 0.03924 0.00000 0.00000 0.00065 0.00065 0.03989 D20 -3.10209 -0.00001 0.00000 -0.00490 -0.00490 -3.10699 D21 3.10692 0.00000 0.00000 -0.00445 -0.00445 3.10248 D22 -0.03440 -0.00001 0.00000 -0.01000 -0.01000 -0.04440 D23 0.00616 0.00000 0.00000 -0.00034 -0.00034 0.00581 D24 -3.13553 0.00001 0.00000 0.00161 0.00161 -3.13393 D25 -0.12016 -0.00001 0.00000 -0.00077 -0.00078 -0.12094 D26 -3.12577 -0.00000 0.00000 0.00038 0.00038 -3.12539 D27 0.01957 -0.00000 0.00000 0.00050 0.00050 0.02008 D28 -0.00048 0.00000 0.00000 0.00010 0.00010 -0.00038 D29 -3.13832 0.00000 0.00000 0.00023 0.00023 -3.13809 D30 3.12397 0.00000 0.00000 -0.00028 -0.00028 3.12369 D31 -0.01654 0.00000 0.00000 -0.00048 -0.00048 -0.01703 D32 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D33 3.14136 -0.00000 0.00000 -0.00021 -0.00021 3.14116 D34 0.00193 0.00000 0.00000 -0.00007 -0.00007 0.00186 D35 -3.13825 -0.00000 0.00000 0.00005 0.00005 -3.13820 D36 3.13975 -0.00000 0.00000 -0.00019 -0.00019 3.13956 D37 -0.00042 -0.00000 0.00000 -0.00007 -0.00007 -0.00049 D38 -0.00157 -0.00000 0.00000 -0.00006 -0.00006 -0.00163 D39 -3.14041 -0.00000 0.00000 0.00007 0.00007 -3.14034 D40 3.13860 -0.00000 0.00000 -0.00018 -0.00018 3.13841 D41 -0.00024 -0.00000 0.00000 -0.00005 -0.00005 -0.00029 D42 -0.00021 0.00000 0.00000 0.00016 0.00016 -0.00005 D43 -3.13712 0.00000 0.00000 0.00014 0.00014 -3.13698 D44 3.13863 0.00000 0.00000 0.00003 0.00003 3.13866 D45 0.00171 0.00000 0.00000 0.00001 0.00001 0.00172 D46 0.00166 -0.00000 0.00000 -0.00013 -0.00013 0.00153 D47 -3.14102 -0.00000 0.00000 0.00008 0.00008 -3.14094 D48 3.13859 -0.00000 0.00000 -0.00011 -0.00011 3.13848 D49 -0.00409 -0.00000 0.00000 0.00010 0.00010 -0.00399 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.017665 0.001800 NO RMS Displacement 0.004505 0.001200 NO Predicted change in Energy=-2.282356D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132194 0.801608 -0.141287 2 7 0 0.362279 0.582451 1.299972 3 6 0 0.896654 -1.168503 2.538446 4 6 0 0.344467 -0.912796 3.611151 5 7 0 -0.705768 0.965566 3.274675 6 7 0 -0.394095 1.110037 2.153286 7 1 0 0.035791 -1.018740 4.629087 8 1 0 1.476781 -1.620698 1.763484 9 6 0 -1.241218 0.380417 -0.624924 10 6 0 -2.205374 1.342044 -0.949159 11 6 0 -3.478745 0.956457 -1.376872 12 6 0 -3.800151 -0.397986 -1.482077 13 6 0 -2.843013 -1.365318 -1.159925 14 6 0 -1.572139 -0.977509 -0.735199 15 1 0 -0.830225 -1.732603 -0.486126 16 1 0 -3.086023 -2.421141 -1.243982 17 1 0 -4.789244 -0.699901 -1.815541 18 1 0 -4.216271 1.713845 -1.628279 19 1 0 -1.958090 2.398193 -0.870272 20 1 0 0.323213 1.853419 -0.383496 21 1 0 0.913699 0.211158 -0.627738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.475872 0.000000 3 C 3.412727 2.210252 0.000000 4 C 4.130984 2.752749 1.233285 0.000000 5 N 3.521059 2.277488 2.768401 2.178177 0.000000 6 N 2.374273 1.256420 2.646909 2.600519 1.172828 7 H 5.106802 3.708559 2.265898 1.068971 2.514322 8 H 3.362088 2.512135 1.068454 2.279722 3.706208 9 C 1.515773 2.513413 4.120262 4.704373 3.979444 10 C 2.531590 3.496915 5.299888 5.690555 4.497924 11 C 3.819624 4.696684 6.244140 6.556785 5.415383 12 C 4.324359 5.101655 6.230432 6.586643 5.836195 13 C 3.819038 4.485398 5.263249 5.755691 5.446698 14 C 2.534313 3.212066 4.104652 4.750613 4.539298 15 H 2.732653 3.157798 3.528223 4.340468 4.630252 16 H 4.686039 5.232977 5.633612 6.133163 6.128104 17 H 5.410934 6.155407 7.176784 7.473239 6.734898 18 H 4.685346 5.551381 7.198023 7.426386 6.076389 19 H 2.729430 3.659370 5.700021 6.028894 4.560845 20 H 1.096111 2.109728 4.242475 4.858971 3.902473 21 H 1.093626 2.039115 3.453763 4.422158 4.291926 6 7 8 9 10 6 N 0.000000 7 H 3.293339 0.000000 8 H 3.333022 3.263508 0.000000 9 C 2.994731 5.585071 4.134788 0.000000 10 C 3.599962 6.458556 5.449269 1.399804 0.000000 11 C 4.690487 7.233596 6.407870 2.429769 1.397530 12 C 5.204923 7.241969 6.314642 2.808694 2.419715 13 C 4.806449 6.474588 5.222275 2.428902 2.789411 14 C 3.753529 5.600241 3.994123 1.402010 2.413937 15 H 3.903499 5.236887 3.224212 2.157089 3.399837 16 H 5.590807 6.797455 5.523110 3.411050 3.876083 17 H 6.192318 8.057037 7.274638 3.895272 3.405370 18 H 5.410531 8.043735 7.418496 3.411113 2.154797 19 H 3.639688 6.774506 5.906479 2.155347 1.087577 20 H 2.739052 5.784280 4.243787 2.162283 2.641066 21 H 3.201937 5.469697 3.064425 2.161556 3.333291 11 12 13 14 15 11 C 0.000000 12 C 1.396025 0.000000 13 C 2.416994 1.398437 0.000000 14 C 2.790540 2.420271 1.394958 0.000000 15 H 3.878032 3.404935 2.154117 1.087493 0.000000 16 H 3.402948 2.158662 1.086683 2.152853 2.477308 17 H 2.157165 1.086580 2.158802 3.404992 4.302052 18 H 1.086640 2.157397 3.403886 3.877166 4.964658 19 H 2.155838 3.403838 3.876984 3.400378 4.299200 20 H 4.030661 4.824711 4.581277 3.424940 3.768356 21 H 4.517769 4.829217 4.108696 2.757512 2.615250 16 17 18 19 20 16 H 0.000000 17 H 2.488033 0.000000 18 H 4.303865 2.487878 0.000000 19 H 4.963654 4.301994 2.478364 0.000000 20 H 5.534906 5.891300 4.709128 2.395428 0.000000 21 H 4.827683 5.896140 5.438359 3.617889 1.762200 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.295215 0.777075 -1.408570 2 7 0 1.564500 0.544492 -0.692318 3 6 0 2.899736 -1.196350 -0.424308 4 6 0 3.380573 -0.992007 0.692845 5 7 0 2.419064 0.830310 1.399327 6 7 0 1.740709 1.012837 0.460155 7 1 0 3.979616 -1.133987 1.566737 8 1 0 2.671960 -1.600789 -1.386671 9 6 0 -0.935748 0.288441 -0.671322 10 6 0 -1.814379 1.200237 -0.074591 11 6 0 -2.939699 0.751728 0.622248 12 6 0 -3.195247 -0.616446 0.730321 13 6 0 -2.322530 -1.534293 0.137405 14 6 0 -1.201149 -1.083651 -0.559253 15 1 0 -0.525059 -1.800365 -1.019540 16 1 0 -2.518588 -2.600358 0.214522 17 1 0 -4.070252 -0.967209 1.270680 18 1 0 -3.614890 1.471023 1.077790 19 1 0 -1.619657 2.266964 -0.158256 20 1 0 0.205121 1.842267 -1.650869 21 1 0 0.421209 0.240583 -2.353196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8864894 0.5467416 0.5153682 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 616.1177361800 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001489 0.000030 0.000398 Ang= 0.18 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. Inv3: Mode=1 IEnd= 10013787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1825 1816. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 714. Iteration 1 A^-1*A deviation from orthogonality is 1.23D-13 for 1211 1182. Error on total polarization charges = 0.00819 SCF Done: E(RB3LYP) = -512.451384626 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000001267 -0.000008436 0.000002743 2 7 -0.000008683 0.000030187 0.000023478 3 6 0.000033127 -0.000019168 -0.000022324 4 6 -0.000026477 0.000027646 0.000004376 5 7 -0.000001120 -0.000016235 0.000025377 6 7 0.000007793 -0.000010076 -0.000033239 7 1 0.000002791 -0.000007925 -0.000000860 8 1 -0.000006971 -0.000008897 -0.000005515 9 6 0.000001298 -0.000001679 0.000004183 10 6 0.000000269 0.000001136 -0.000004570 11 6 -0.000001205 0.000000553 0.000000955 12 6 0.000001446 0.000003319 -0.000005013 13 6 0.000000778 0.000000638 0.000004382 14 6 0.000000577 -0.000000673 -0.000007469 15 1 0.000000163 -0.000000573 0.000001077 16 1 0.000001017 0.000000579 -0.000001728 17 1 0.000000829 0.000001033 -0.000000679 18 1 -0.000000650 0.000001562 0.000002521 19 1 -0.000002513 0.000000848 0.000002693 20 1 0.000001370 0.000004317 -0.000001177 21 1 -0.000005107 0.000001843 0.000010789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033239 RMS 0.000011150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032555 RMS 0.000006513 Search for a saddle point. Step number 59 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04530 0.00081 0.00131 0.00191 0.00329 Eigenvalues --- 0.01291 0.01545 0.01715 0.01966 0.02075 Eigenvalues --- 0.02119 0.02134 0.02135 0.02140 0.02143 Eigenvalues --- 0.02150 0.02243 0.02609 0.05012 0.06548 Eigenvalues --- 0.06985 0.10351 0.13381 0.13570 0.15945 Eigenvalues --- 0.15997 0.15999 0.16000 0.16017 0.17066 Eigenvalues --- 0.21969 0.22002 0.22014 0.22505 0.23647 Eigenvalues --- 0.24948 0.25450 0.31338 0.34191 0.34205 Eigenvalues --- 0.35115 0.35136 0.35205 0.35205 0.35218 Eigenvalues --- 0.36153 0.36459 0.36472 0.41811 0.41880 Eigenvalues --- 0.45375 0.45831 0.45951 0.46353 0.66661 Eigenvalues --- 0.75095 0.87153 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 A11 1 0.67721 0.60677 0.23701 0.15867 -0.11502 R7 A16 A9 A15 R11 1 -0.10233 -0.10079 -0.09903 -0.08465 -0.07608 RFO step: Lambda0=4.154428652D-09 Lambda=-9.65159906D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00179888 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78899 -0.00001 0.00000 -0.00001 -0.00001 2.78898 R2 2.86440 0.00000 0.00000 0.00001 0.00001 2.86441 R3 2.07135 0.00000 0.00000 0.00001 0.00001 2.07136 R4 2.06665 -0.00001 0.00000 -0.00000 -0.00000 2.06665 R5 4.17677 -0.00000 0.00000 -0.00049 -0.00049 4.17629 R6 2.37429 -0.00002 0.00000 0.00002 0.00002 2.37431 R7 2.33057 0.00002 0.00000 0.00001 0.00001 2.33058 R8 2.01909 0.00000 0.00000 0.00001 0.00001 2.01910 R9 4.11616 -0.00001 0.00000 0.00059 0.00059 4.11675 R10 2.02006 -0.00000 0.00000 -0.00001 -0.00001 2.02006 R11 2.21632 0.00002 0.00000 -0.00005 -0.00005 2.21628 R12 2.64525 0.00000 0.00000 -0.00000 -0.00000 2.64525 R13 2.64942 0.00000 0.00000 0.00001 0.00001 2.64943 R14 2.64095 -0.00000 0.00000 0.00000 0.00000 2.64095 R15 2.05522 -0.00000 0.00000 -0.00000 -0.00000 2.05522 R16 2.63810 -0.00000 0.00000 -0.00001 -0.00001 2.63810 R17 2.05345 0.00000 0.00000 0.00000 0.00000 2.05345 R18 2.64266 0.00000 0.00000 0.00001 0.00001 2.64267 R19 2.05334 -0.00000 0.00000 -0.00000 -0.00000 2.05334 R20 2.63609 -0.00000 0.00000 -0.00001 -0.00001 2.63608 R21 2.05353 0.00000 0.00000 0.00000 0.00000 2.05353 R22 2.05506 0.00000 0.00000 -0.00000 -0.00000 2.05506 A1 1.99498 0.00000 0.00000 0.00011 0.00011 1.99509 A2 1.90828 0.00001 0.00000 0.00005 0.00005 1.90833 A3 1.81605 -0.00001 0.00000 -0.00011 -0.00011 1.81593 A4 1.93268 -0.00000 0.00000 -0.00000 -0.00000 1.93268 A5 1.93429 0.00000 0.00000 -0.00001 -0.00001 1.93427 A6 1.87052 0.00000 0.00000 -0.00004 -0.00004 1.87048 A7 2.34973 -0.00003 0.00000 -0.00080 -0.00080 2.34893 A8 2.10253 0.00001 0.00000 -0.00016 -0.00016 2.10237 A9 1.66860 0.00001 0.00000 0.00006 0.00006 1.66866 A10 1.78736 -0.00002 0.00000 0.00018 0.00018 1.78754 A11 1.63097 0.00001 0.00000 0.00004 0.00004 1.63100 A12 2.86403 0.00001 0.00000 -0.00018 -0.00018 2.86385 A13 1.83415 0.00001 0.00000 -0.00018 -0.00018 1.83397 A14 2.78476 -0.00001 0.00000 0.00021 0.00021 2.78497 A15 1.66427 -0.00000 0.00000 -0.00003 -0.00003 1.66424 A16 1.69693 -0.00000 0.00000 -0.00022 -0.00022 1.69670 A17 2.43047 -0.00001 0.00000 0.00012 0.00012 2.43059 A18 2.10262 -0.00000 0.00000 -0.00001 -0.00001 2.10261 A19 2.10377 0.00000 0.00000 0.00001 0.00001 2.10378 A20 2.07668 -0.00000 0.00000 -0.00000 -0.00000 2.07667 A21 2.10475 0.00000 0.00000 0.00001 0.00001 2.10475 A22 2.08715 0.00000 0.00000 -0.00000 -0.00000 2.08715 A23 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 A24 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A25 2.09085 -0.00000 0.00000 0.00000 0.00000 2.09085 A26 2.09733 0.00000 0.00000 0.00000 0.00000 2.09734 A27 2.08999 0.00000 0.00000 0.00000 0.00000 2.08999 A28 2.09703 -0.00000 0.00000 -0.00000 -0.00000 2.09703 A29 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A30 2.09600 0.00000 0.00000 0.00001 0.00001 2.09600 A31 2.09579 -0.00000 0.00000 0.00000 0.00000 2.09579 A32 2.09139 -0.00000 0.00000 -0.00001 -0.00001 2.09138 A33 2.10395 -0.00000 0.00000 -0.00001 -0.00001 2.10394 A34 2.08687 0.00000 0.00000 0.00001 0.00001 2.08688 A35 2.09237 -0.00000 0.00000 -0.00000 -0.00000 2.09236 D1 1.39815 -0.00000 0.00000 -0.00044 -0.00044 1.39771 D2 -1.00553 0.00000 0.00000 0.00132 0.00132 -1.00421 D3 -2.70754 0.00000 0.00000 -0.00032 -0.00032 -2.70786 D4 1.17197 0.00001 0.00000 0.00144 0.00144 1.17341 D5 -0.71386 0.00000 0.00000 -0.00041 -0.00041 -0.71427 D6 -3.11754 0.00000 0.00000 0.00135 0.00135 -3.11619 D7 1.86380 0.00001 0.00000 0.00180 0.00180 1.86559 D8 -1.26096 0.00001 0.00000 0.00177 0.00177 -1.25918 D9 -0.30070 0.00000 0.00000 0.00165 0.00165 -0.29905 D10 2.85773 0.00000 0.00000 0.00163 0.00163 2.85936 D11 -2.37418 -0.00000 0.00000 0.00172 0.00172 -2.37246 D12 0.78425 -0.00000 0.00000 0.00169 0.00169 0.78595 D13 -2.60640 -0.00000 0.00000 0.00131 0.00131 -2.60509 D14 0.55686 -0.00001 0.00000 0.00075 0.00075 0.55761 D15 -0.08679 -0.00000 0.00000 -0.00015 -0.00015 -0.08694 D16 3.07647 -0.00000 0.00000 -0.00071 -0.00071 3.07576 D17 2.78126 -0.00001 0.00000 -0.00110 -0.00110 2.78016 D18 0.14155 0.00001 0.00000 0.00040 0.00040 0.14194 D19 0.03989 0.00000 0.00000 0.00002 0.00002 0.03991 D20 -3.10699 -0.00000 0.00000 0.00161 0.00161 -3.10538 D21 3.10248 0.00000 0.00000 0.00213 0.00213 3.10460 D22 -0.04440 0.00000 0.00000 0.00372 0.00372 -0.04069 D23 0.00581 0.00000 0.00000 0.00012 0.00012 0.00593 D24 -3.13393 0.00000 0.00000 -0.00044 -0.00044 -3.13436 D25 -0.12094 -0.00001 0.00000 -0.00037 -0.00037 -0.12131 D26 -3.12539 -0.00000 0.00000 -0.00004 -0.00004 -3.12543 D27 0.02008 -0.00000 0.00000 -0.00007 -0.00007 0.02001 D28 -0.00038 0.00000 0.00000 -0.00001 -0.00001 -0.00040 D29 -3.13809 -0.00000 0.00000 -0.00005 -0.00005 -3.13814 D30 3.12369 -0.00000 0.00000 -0.00002 -0.00002 3.12367 D31 -0.01703 0.00000 0.00000 0.00011 0.00011 -0.01692 D32 -0.00131 -0.00000 0.00000 -0.00004 -0.00004 -0.00136 D33 3.14116 0.00000 0.00000 0.00009 0.00009 3.14124 D34 0.00186 0.00000 0.00000 0.00001 0.00001 0.00186 D35 -3.13820 -0.00000 0.00000 -0.00002 -0.00002 -3.13822 D36 3.13956 0.00000 0.00000 0.00004 0.00004 3.13960 D37 -0.00049 -0.00000 0.00000 0.00001 0.00001 -0.00048 D38 -0.00163 0.00000 0.00000 0.00006 0.00006 -0.00157 D39 -3.14034 -0.00000 0.00000 -0.00003 -0.00003 -3.14037 D40 3.13841 0.00000 0.00000 0.00009 0.00009 3.13850 D41 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D42 -0.00005 -0.00000 0.00000 -0.00012 -0.00012 -0.00017 D43 -3.13698 -0.00000 0.00000 -0.00007 -0.00007 -3.13706 D44 3.13866 -0.00000 0.00000 -0.00002 -0.00002 3.13863 D45 0.00172 0.00000 0.00000 0.00002 0.00002 0.00174 D46 0.00153 0.00000 0.00000 0.00011 0.00011 0.00164 D47 -3.14094 -0.00000 0.00000 -0.00002 -0.00002 -3.14096 D48 3.13848 0.00000 0.00000 0.00006 0.00006 3.13854 D49 -0.00399 -0.00000 0.00000 -0.00007 -0.00007 -0.00406 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.007143 0.001800 NO RMS Displacement 0.001799 0.001200 NO Predicted change in Energy=-4.621130D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132138 0.802563 -0.140921 2 7 0 0.362573 0.583309 1.300262 3 6 0 0.897118 -1.168559 2.536910 4 6 0 0.344200 -0.914593 3.609655 5 7 0 -0.707090 0.963800 3.274639 6 7 0 -0.394794 1.109449 2.153602 7 1 0 0.035422 -1.021559 4.627450 8 1 0 1.477505 -1.619852 1.761609 9 6 0 -1.241178 0.380981 -0.624511 10 6 0 -2.204971 1.342361 -0.950550 11 6 0 -3.478246 0.956460 -1.378269 12 6 0 -3.799921 -0.398054 -1.481662 13 6 0 -2.843171 -1.365146 -1.157625 14 6 0 -1.572373 -0.977031 -0.732963 15 1 0 -0.830777 -1.731945 -0.482405 16 1 0 -3.086410 -2.421032 -1.240203 17 1 0 -4.788947 -0.700217 -1.815098 18 1 0 -4.215492 1.713660 -1.631065 19 1 0 -1.957487 2.398564 -0.873039 20 1 0 0.322833 1.854443 -0.383109 21 1 0 0.913788 0.212397 -0.627482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.475866 0.000000 3 C 3.411934 2.209995 0.000000 4 C 4.130426 2.752698 1.233288 0.000000 5 N 3.520846 2.277525 2.768516 2.178488 0.000000 6 N 2.374168 1.256431 2.646749 2.600567 1.172803 7 H 5.106284 3.708478 2.265940 1.068967 2.514572 8 H 3.361209 2.511938 1.068460 2.279703 3.706343 9 C 1.515779 2.513504 4.119219 4.703200 3.978479 10 C 2.531592 3.497799 5.300005 5.691009 4.498798 11 C 3.819632 4.697410 6.244048 6.556776 5.415617 12 C 4.324367 5.101816 6.229348 6.584987 5.834608 13 C 3.819046 4.484917 5.260988 5.752329 5.443510 14 C 2.534329 3.211337 4.102090 4.747156 4.536124 15 H 2.732681 3.156325 3.524101 4.335157 4.625767 16 H 4.686047 5.232161 5.630610 6.128586 6.123892 17 H 5.410941 6.155572 7.175699 7.471486 6.733196 18 H 4.685350 5.552391 7.198470 7.427223 6.077590 19 H 2.729422 3.660746 5.700955 6.030698 4.563472 20 H 1.096117 2.109763 4.242034 4.859031 3.902962 21 H 1.093624 2.039021 3.452635 4.421297 4.291666 6 7 8 9 10 6 N 0.000000 7 H 3.293358 0.000000 8 H 3.332904 3.263526 0.000000 9 C 2.994151 5.583898 4.133780 0.000000 10 C 3.600937 6.459223 5.448958 1.399803 0.000000 11 C 4.690969 7.233746 6.407471 2.429774 1.397531 12 C 5.204094 7.240156 6.313701 2.808695 2.419709 13 C 4.804414 6.470814 5.220636 2.428899 2.789404 14 C 3.751313 5.596518 3.992226 1.402016 2.413940 15 H 3.900274 5.231211 3.221231 2.157100 3.399843 16 H 5.588113 6.792180 5.521058 3.411046 3.876076 17 H 6.191449 8.055074 7.273718 3.895272 3.405364 18 H 5.411701 8.044917 7.418406 3.411118 2.154799 19 H 3.642030 6.776747 5.906624 2.155343 1.087575 20 H 2.739509 5.784436 4.243090 2.162290 2.640835 21 H 3.201799 5.468864 3.063114 2.161553 3.332844 11 12 13 14 15 11 C 0.000000 12 C 1.396021 0.000000 13 C 2.416994 1.398441 0.000000 14 C 2.790548 2.420275 1.394954 0.000000 15 H 3.878039 3.404937 2.154111 1.087493 0.000000 16 H 3.402948 2.158666 1.086683 2.152845 2.477293 17 H 2.157159 1.086579 2.158806 3.404994 4.302051 18 H 1.086641 2.157396 3.403888 3.877174 4.964666 19 H 2.155836 3.403830 3.876975 3.400378 4.299206 20 H 4.030499 4.824693 4.581398 3.425120 3.768668 21 H 4.517442 4.829216 4.109068 2.758054 2.616299 16 17 18 19 20 16 H 0.000000 17 H 2.488040 0.000000 18 H 4.303868 2.487874 0.000000 19 H 4.963646 4.301986 2.478363 0.000000 20 H 5.535092 5.891279 4.708886 2.394986 0.000000 21 H 4.828246 5.896141 5.437875 3.617160 1.762175 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.295353 0.781792 -1.406288 2 7 0 1.564797 0.547761 -0.690800 3 6 0 2.899330 -1.194147 -0.428401 4 6 0 3.379564 -0.994266 0.689822 5 7 0 2.417787 0.825839 1.402570 6 7 0 1.740122 1.011725 0.463591 7 1 0 3.978399 -1.139285 1.563354 8 1 0 2.671697 -1.595289 -1.392182 9 6 0 -0.935420 0.290454 -0.670509 10 6 0 -1.815619 1.200221 -0.072994 11 6 0 -2.940801 0.749225 0.622463 12 6 0 -3.194634 -0.619435 0.728357 13 6 0 -2.320300 -1.535274 0.134710 14 6 0 -1.199099 -1.082152 -0.560622 15 1 0 -0.521745 -1.797317 -1.021459 16 1 0 -2.514979 -2.601709 0.210187 17 1 0 -4.069510 -0.972132 1.267662 18 1 0 -3.617205 1.466969 1.078653 19 1 0 -1.622213 2.267320 -0.154931 20 1 0 0.204719 1.847616 -1.645611 21 1 0 0.421656 0.248051 -2.352429 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8863850 0.5469388 0.5155327 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 616.1509966011 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001361 0.000066 -0.000139 Ang= -0.16 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. Inv3: Mode=1 IEnd= 9969987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1822. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1117 1006. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1822. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-13 for 1236 1181. Error on total polarization charges = 0.00819 SCF Done: E(RB3LYP) = -512.451384874 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000011973 -0.000017735 -0.000009553 2 7 -0.000025819 0.000036251 0.000009671 3 6 0.000007904 -0.000038226 -0.000019412 4 6 0.000000642 0.000041770 0.000006503 5 7 0.000001379 -0.000020898 0.000023236 6 7 0.000007048 0.000002348 -0.000017222 7 1 -0.000006540 -0.000014765 -0.000003129 8 1 0.000003621 -0.000003395 0.000002688 9 6 -0.000001261 0.000003124 0.000010486 10 6 0.000003609 0.000000396 -0.000001195 11 6 -0.000001492 -0.000001673 -0.000003335 12 6 -0.000001964 0.000004148 0.000001387 13 6 0.000005090 0.000000245 -0.000004399 14 6 -0.000002059 -0.000000589 -0.000000933 15 1 -0.000001233 0.000001347 -0.000001166 16 1 0.000001003 0.000000951 -0.000002508 17 1 0.000000505 0.000000363 -0.000000899 18 1 0.000000129 0.000001217 0.000001727 19 1 -0.000000945 0.000001304 0.000003974 20 1 -0.000002207 0.000001932 0.000003180 21 1 0.000000617 0.000001884 0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041770 RMS 0.000011430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028430 RMS 0.000005481 Search for a saddle point. Step number 60 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04516 0.00077 0.00157 0.00162 0.00325 Eigenvalues --- 0.01278 0.01544 0.01710 0.01955 0.02079 Eigenvalues --- 0.02119 0.02134 0.02135 0.02140 0.02145 Eigenvalues --- 0.02154 0.02246 0.02587 0.05017 0.06548 Eigenvalues --- 0.06953 0.10347 0.13345 0.13555 0.15944 Eigenvalues --- 0.15996 0.15999 0.16000 0.16016 0.16865 Eigenvalues --- 0.21961 0.22002 0.22012 0.22505 0.23647 Eigenvalues --- 0.24941 0.25435 0.31337 0.34191 0.34205 Eigenvalues --- 0.35115 0.35136 0.35205 0.35205 0.35218 Eigenvalues --- 0.36154 0.36459 0.36472 0.41811 0.41880 Eigenvalues --- 0.45367 0.45831 0.45949 0.46353 0.66653 Eigenvalues --- 0.75076 0.87135 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 A11 1 0.68381 0.59925 0.23652 0.16284 -0.11659 R7 A9 A16 A15 A7 1 -0.10235 -0.10030 -0.09880 -0.08419 0.07857 RFO step: Lambda0=1.205166692D-09 Lambda=-2.51527830D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054049 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78898 -0.00000 0.00000 -0.00000 -0.00000 2.78898 R2 2.86441 -0.00000 0.00000 0.00000 0.00000 2.86441 R3 2.07136 0.00000 0.00000 -0.00000 -0.00000 2.07136 R4 2.06665 0.00000 0.00000 0.00001 0.00001 2.06666 R5 4.17629 0.00001 0.00000 0.00026 0.00026 4.17654 R6 2.37431 -0.00000 0.00000 -0.00000 -0.00000 2.37431 R7 2.33058 0.00001 0.00000 0.00000 0.00000 2.33058 R8 2.01910 0.00000 0.00000 -0.00000 -0.00000 2.01910 R9 4.11675 -0.00001 0.00000 -0.00014 -0.00014 4.11660 R10 2.02006 0.00000 0.00000 0.00000 0.00000 2.02006 R11 2.21628 0.00002 0.00000 0.00001 0.00001 2.21628 R12 2.64525 -0.00000 0.00000 -0.00001 -0.00001 2.64524 R13 2.64943 0.00000 0.00000 0.00001 0.00001 2.64943 R14 2.64095 0.00000 0.00000 0.00001 0.00001 2.64096 R15 2.05522 0.00000 0.00000 0.00000 0.00000 2.05522 R16 2.63810 -0.00000 0.00000 -0.00001 -0.00001 2.63809 R17 2.05345 -0.00000 0.00000 -0.00000 -0.00000 2.05345 R18 2.64267 0.00000 0.00000 0.00001 0.00001 2.64268 R19 2.05334 0.00000 0.00000 0.00000 0.00000 2.05334 R20 2.63608 -0.00000 0.00000 -0.00001 -0.00001 2.63607 R21 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05353 R22 2.05506 -0.00000 0.00000 -0.00001 -0.00001 2.05506 A1 1.99509 0.00000 0.00000 0.00003 0.00003 1.99512 A2 1.90833 0.00000 0.00000 -0.00002 -0.00002 1.90831 A3 1.81593 -0.00000 0.00000 0.00002 0.00002 1.81595 A4 1.93268 -0.00000 0.00000 -0.00005 -0.00005 1.93263 A5 1.93427 0.00000 0.00000 0.00003 0.00003 1.93431 A6 1.87048 0.00000 0.00000 -0.00000 -0.00000 1.87047 A7 2.34893 -0.00003 0.00000 -0.00010 -0.00010 2.34883 A8 2.10237 0.00002 0.00000 0.00005 0.00005 2.10241 A9 1.66866 0.00001 0.00000 -0.00005 -0.00005 1.66861 A10 1.78754 -0.00001 0.00000 -0.00008 -0.00008 1.78746 A11 1.63100 0.00001 0.00000 0.00008 0.00008 1.63108 A12 2.86385 0.00000 0.00000 -0.00000 -0.00000 2.86385 A13 1.83397 0.00001 0.00000 0.00007 0.00007 1.83404 A14 2.78497 -0.00001 0.00000 -0.00007 -0.00007 2.78490 A15 1.66424 0.00000 0.00000 -0.00000 -0.00000 1.66424 A16 1.69670 0.00000 0.00000 0.00005 0.00005 1.69676 A17 2.43059 -0.00001 0.00000 -0.00000 -0.00000 2.43059 A18 2.10261 -0.00000 0.00000 -0.00002 -0.00002 2.10259 A19 2.10378 0.00001 0.00000 0.00002 0.00002 2.10380 A20 2.07667 -0.00000 0.00000 -0.00001 -0.00001 2.07667 A21 2.10475 0.00000 0.00000 0.00001 0.00001 2.10476 A22 2.08715 -0.00000 0.00000 -0.00001 -0.00001 2.08714 A23 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 A24 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A25 2.09085 -0.00000 0.00000 -0.00001 -0.00001 2.09084 A26 2.09734 0.00000 0.00000 0.00001 0.00001 2.09734 A27 2.08999 -0.00000 0.00000 -0.00001 -0.00001 2.08999 A28 2.09703 0.00000 0.00000 0.00001 0.00001 2.09704 A29 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A30 2.09600 0.00000 0.00000 0.00001 0.00001 2.09601 A31 2.09579 -0.00000 0.00000 -0.00000 -0.00000 2.09578 A32 2.09138 -0.00000 0.00000 -0.00000 -0.00000 2.09138 A33 2.10394 0.00000 0.00000 0.00000 0.00000 2.10394 A34 2.08688 0.00000 0.00000 0.00001 0.00001 2.08689 A35 2.09236 -0.00000 0.00000 -0.00001 -0.00001 2.09236 D1 1.39771 0.00000 0.00000 -0.00010 -0.00010 1.39761 D2 -1.00421 0.00000 0.00000 0.00012 0.00012 -1.00409 D3 -2.70786 0.00000 0.00000 -0.00016 -0.00016 -2.70802 D4 1.17341 0.00000 0.00000 0.00005 0.00005 1.17346 D5 -0.71427 0.00000 0.00000 -0.00016 -0.00016 -0.71443 D6 -3.11619 0.00000 0.00000 0.00005 0.00005 -3.11614 D7 1.86559 0.00000 0.00000 0.00073 0.00073 1.86633 D8 -1.25918 -0.00000 0.00000 0.00061 0.00061 -1.25857 D9 -0.29905 0.00000 0.00000 0.00078 0.00078 -0.29827 D10 2.85936 0.00000 0.00000 0.00066 0.00066 2.86002 D11 -2.37246 0.00000 0.00000 0.00079 0.00079 -2.37167 D12 0.78595 0.00000 0.00000 0.00067 0.00067 0.78662 D13 -2.60509 -0.00001 0.00000 0.00011 0.00011 -2.60498 D14 0.55761 -0.00001 0.00000 0.00010 0.00010 0.55771 D15 -0.08694 -0.00000 0.00000 -0.00004 -0.00004 -0.08698 D16 3.07576 -0.00000 0.00000 -0.00004 -0.00004 3.07572 D17 2.78016 -0.00001 0.00000 -0.00014 -0.00014 2.78002 D18 0.14194 0.00000 0.00000 0.00004 0.00004 0.14198 D19 0.03991 -0.00000 0.00000 0.00003 0.00003 0.03994 D20 -3.10538 -0.00000 0.00000 -0.00042 -0.00042 -3.10580 D21 3.10460 -0.00000 0.00000 0.00004 0.00004 3.10464 D22 -0.04069 -0.00000 0.00000 -0.00041 -0.00041 -0.04110 D23 0.00593 0.00000 0.00000 -0.00002 -0.00002 0.00591 D24 -3.13436 0.00000 0.00000 0.00014 0.00014 -3.13423 D25 -0.12131 -0.00000 0.00000 -0.00003 -0.00003 -0.12134 D26 -3.12543 -0.00000 0.00000 -0.00012 -0.00012 -3.12555 D27 0.02001 -0.00000 0.00000 -0.00013 -0.00013 0.01988 D28 -0.00040 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D29 -3.13814 -0.00000 0.00000 -0.00001 -0.00001 -3.13815 D30 3.12367 0.00000 0.00000 0.00013 0.00013 3.12380 D31 -0.01692 0.00000 0.00000 0.00011 0.00011 -0.01681 D32 -0.00136 0.00000 0.00000 0.00001 0.00001 -0.00135 D33 3.14124 -0.00000 0.00000 -0.00001 -0.00001 3.14123 D34 0.00186 0.00000 0.00000 0.00001 0.00001 0.00187 D35 -3.13822 -0.00000 0.00000 -0.00001 -0.00001 -3.13823 D36 3.13960 0.00000 0.00000 0.00002 0.00002 3.13962 D37 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D38 -0.00157 -0.00000 0.00000 -0.00003 -0.00003 -0.00160 D39 -3.14037 -0.00000 0.00000 -0.00001 -0.00001 -3.14038 D40 3.13850 -0.00000 0.00000 -0.00001 -0.00001 3.13850 D41 -0.00029 0.00000 0.00000 0.00001 0.00001 -0.00029 D42 -0.00017 0.00000 0.00000 0.00003 0.00003 -0.00013 D43 -3.13706 0.00000 0.00000 0.00001 0.00001 -3.13704 D44 3.13863 0.00000 0.00000 0.00002 0.00002 3.13865 D45 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D46 0.00164 -0.00000 0.00000 -0.00003 -0.00003 0.00162 D47 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D48 3.13854 0.00000 0.00000 -0.00001 -0.00001 3.13854 D49 -0.00406 0.00000 0.00000 0.00002 0.00002 -0.00404 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002197 0.001800 NO RMS Displacement 0.000540 0.001200 YES Predicted change in Energy=-1.197428D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131995 0.802866 -0.140791 2 7 0 0.362582 0.583465 1.300345 3 6 0 0.897383 -1.168741 2.536645 4 6 0 0.344441 -0.915001 3.609432 5 7 0 -0.707060 0.963269 3.274869 6 7 0 -0.394838 1.109258 2.153851 7 1 0 0.035579 -1.022307 4.627167 8 1 0 1.477807 -1.619860 1.761271 9 6 0 -1.241288 0.381148 -0.624357 10 6 0 -2.204929 1.342455 -0.951039 11 6 0 -3.478143 0.956468 -1.378881 12 6 0 -3.799907 -0.398061 -1.481742 13 6 0 -2.843295 -1.365085 -1.157076 14 6 0 -1.572570 -0.976888 -0.732288 15 1 0 -0.831095 -1.731754 -0.481242 16 1 0 -3.086599 -2.420989 -1.239249 17 1 0 -4.788883 -0.700298 -1.815258 18 1 0 -4.215268 1.713621 -1.632168 19 1 0 -1.957379 2.398671 -0.873928 20 1 0 0.322455 1.854823 -0.382831 21 1 0 0.913734 0.212938 -0.627505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.475866 0.000000 3 C 3.411996 2.210130 0.000000 4 C 4.130420 2.752746 1.233289 0.000000 5 N 3.520863 2.277527 2.768516 2.178413 0.000000 6 N 2.374197 1.256430 2.646818 2.600552 1.172807 7 H 5.106268 3.708528 2.265929 1.068969 2.514505 8 H 3.361347 2.512135 1.068460 2.279703 3.706370 9 C 1.515780 2.513525 4.119224 4.703138 3.978470 10 C 2.531575 3.498130 5.300414 5.691511 4.499522 11 C 3.819628 4.697718 6.244445 6.557272 5.416303 12 C 4.324375 5.101932 6.229439 6.585051 5.834747 13 C 3.819057 4.484799 5.260685 5.751856 5.443058 14 C 2.534351 3.211092 4.101634 4.746503 4.535485 15 H 2.732718 3.155814 3.523104 4.333889 4.624598 16 H 4.686063 5.231933 5.630063 6.127784 6.123125 17 H 5.410950 6.155698 7.175801 7.471571 6.733359 18 H 4.685336 5.552800 7.199043 7.427986 6.078616 19 H 2.729390 3.661237 5.701588 6.031527 4.564669 20 H 1.096117 2.109749 4.242148 4.859071 3.903017 21 H 1.093628 2.039035 3.452702 4.421309 4.291677 6 7 8 9 10 6 N 0.000000 7 H 3.293345 0.000000 8 H 3.333018 3.263504 0.000000 9 C 2.994172 5.583778 4.133852 0.000000 10 C 3.601549 6.459750 5.449265 1.399799 0.000000 11 C 4.691515 7.234253 6.407766 2.429778 1.397536 12 C 5.204233 7.240125 6.313809 2.808701 2.419709 13 C 4.804119 6.470154 5.220497 2.428899 2.789397 14 C 3.750848 5.595710 3.991998 1.402019 2.413935 15 H 3.899409 5.229750 3.220623 2.157104 3.399837 16 H 5.587607 6.791108 5.520754 3.411046 3.876069 17 H 6.191604 8.055059 7.273827 3.895279 3.405368 18 H 5.412475 8.045762 7.418802 3.411117 2.154799 19 H 3.643017 6.777686 5.907062 2.155336 1.087575 20 H 2.739550 5.784484 4.243281 2.162254 2.640654 21 H 3.201827 5.468872 3.063262 2.161579 3.332648 11 12 13 14 15 11 C 0.000000 12 C 1.396016 0.000000 13 C 2.416990 1.398445 0.000000 14 C 2.790547 2.420279 1.394950 0.000000 15 H 3.878036 3.404935 2.154100 1.087490 0.000000 16 H 3.402943 2.158668 1.086683 2.152840 2.477280 17 H 2.157159 1.086579 2.158809 3.404995 4.302044 18 H 1.086640 2.157395 3.403888 3.877173 4.964662 19 H 2.155841 3.403829 3.876968 3.400373 4.299202 20 H 4.030348 4.824620 4.581401 3.425175 3.768806 21 H 4.517299 4.829228 4.109242 2.758328 2.616801 16 17 18 19 20 16 H 0.000000 17 H 2.488038 0.000000 18 H 4.303868 2.487883 0.000000 19 H 4.963640 4.301991 2.478362 0.000000 20 H 5.535130 5.891202 4.708684 2.394701 0.000000 21 H 4.828505 5.896151 5.437652 3.616828 1.762175 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.295278 0.783130 -1.405536 2 7 0 1.564792 0.548602 -0.690336 3 6 0 2.899410 -1.193657 -0.429561 4 6 0 3.379617 -0.994733 0.688845 5 7 0 2.417843 0.824622 1.403284 6 7 0 1.740141 1.011425 0.464507 7 1 0 3.978354 -1.140639 1.562298 8 1 0 2.671808 -1.593973 -1.393693 9 6 0 -0.935417 0.291006 -0.670151 10 6 0 -1.816134 1.200206 -0.072547 11 6 0 -2.941338 0.748520 0.622436 12 6 0 -3.194664 -0.620272 0.727769 13 6 0 -2.319814 -1.535552 0.134010 14 6 0 -1.198595 -1.081745 -0.560835 15 1 0 -0.520850 -1.796482 -1.021754 16 1 0 -2.514103 -2.602090 0.209039 17 1 0 -4.069544 -0.973513 1.266712 18 1 0 -3.618137 1.465841 1.078705 19 1 0 -1.623113 2.267410 -0.154034 20 1 0 0.204497 1.849171 -1.643836 21 1 0 0.421595 0.250311 -2.352199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8865102 0.5469296 0.5155086 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 616.1491922588 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000370 0.000007 -0.000042 Ang= -0.04 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. Inv3: Mode=1 IEnd= 9980928. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1822. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1664 376. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1822. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-13 for 1624 1599. Error on total polarization charges = 0.00819 SCF Done: E(RB3LYP) = -512.451384943 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000007751 -0.000008015 -0.000000515 2 7 -0.000017713 0.000023454 0.000008482 3 6 0.000004021 -0.000032493 -0.000016609 4 6 -0.000002515 0.000034141 0.000004606 5 7 0.000001212 -0.000015483 0.000018425 6 7 0.000006246 -0.000003102 -0.000016786 7 1 -0.000003511 -0.000011493 -0.000002373 8 1 0.000004270 0.000000705 0.000000448 9 6 -0.000000910 0.000000235 0.000005647 10 6 0.000000473 0.000001327 -0.000001001 11 6 -0.000000172 0.000000423 -0.000000394 12 6 0.000000065 0.000001767 -0.000000516 13 6 0.000001302 0.000000822 -0.000001992 14 6 0.000000321 0.000000832 -0.000002813 15 1 0.000000037 0.000000786 -0.000000460 16 1 0.000001087 0.000000844 -0.000002333 17 1 0.000000625 0.000000778 -0.000001246 18 1 -0.000000289 0.000001093 0.000001714 19 1 -0.000001046 0.000000971 0.000003454 20 1 0.000000012 0.000001758 0.000000890 21 1 -0.000001266 0.000000648 0.000003371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034141 RMS 0.000008712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020019 RMS 0.000004013 Search for a saddle point. Step number 61 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04485 0.00103 0.00157 0.00191 0.00318 Eigenvalues --- 0.01261 0.01530 0.01685 0.01920 0.02078 Eigenvalues --- 0.02119 0.02134 0.02135 0.02140 0.02145 Eigenvalues --- 0.02158 0.02242 0.02568 0.05028 0.06548 Eigenvalues --- 0.06924 0.10342 0.13284 0.13539 0.15940 Eigenvalues --- 0.15995 0.15999 0.16000 0.16015 0.16539 Eigenvalues --- 0.21932 0.22002 0.22008 0.22505 0.23647 Eigenvalues --- 0.24932 0.25424 0.31335 0.34191 0.34205 Eigenvalues --- 0.35115 0.35136 0.35205 0.35205 0.35218 Eigenvalues --- 0.36155 0.36459 0.36472 0.41811 0.41880 Eigenvalues --- 0.45358 0.45831 0.45947 0.46353 0.66645 Eigenvalues --- 0.75059 0.87115 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 A11 1 0.68446 0.59701 0.23612 0.16749 -0.11973 R7 A9 A16 A7 A15 1 -0.10230 -0.09967 -0.09875 0.08424 -0.08363 RFO step: Lambda0=1.347162305D-09 Lambda=-2.85110960D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00100046 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78898 -0.00001 0.00000 -0.00002 -0.00002 2.78896 R2 2.86441 -0.00000 0.00000 0.00001 0.00001 2.86441 R3 2.07136 0.00000 0.00000 0.00001 0.00001 2.07137 R4 2.06666 -0.00000 0.00000 -0.00000 -0.00000 2.06666 R5 4.17654 0.00001 0.00000 0.00050 0.00050 4.17704 R6 2.37431 -0.00001 0.00000 -0.00002 -0.00002 2.37429 R7 2.33058 0.00001 0.00000 0.00000 0.00000 2.33058 R8 2.01910 0.00000 0.00000 0.00000 0.00000 2.01910 R9 4.11660 -0.00001 0.00000 -0.00014 -0.00014 4.11647 R10 2.02006 0.00000 0.00000 0.00000 0.00000 2.02006 R11 2.21628 0.00001 0.00000 0.00000 0.00000 2.21629 R12 2.64524 0.00000 0.00000 -0.00001 -0.00001 2.64523 R13 2.64943 0.00000 0.00000 0.00001 0.00001 2.64944 R14 2.64096 -0.00000 0.00000 0.00001 0.00001 2.64097 R15 2.05522 0.00000 0.00000 -0.00000 -0.00000 2.05522 R16 2.63809 -0.00000 0.00000 -0.00001 -0.00001 2.63808 R17 2.05345 -0.00000 0.00000 -0.00000 -0.00000 2.05345 R18 2.64268 0.00000 0.00000 0.00001 0.00001 2.64269 R19 2.05334 -0.00000 0.00000 -0.00000 -0.00000 2.05334 R20 2.63607 -0.00000 0.00000 -0.00001 -0.00001 2.63606 R21 2.05353 0.00000 0.00000 0.00000 0.00000 2.05353 R22 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05505 A1 1.99512 0.00000 0.00000 0.00005 0.00005 1.99517 A2 1.90831 0.00000 0.00000 0.00003 0.00003 1.90834 A3 1.81595 -0.00000 0.00000 -0.00005 -0.00005 1.81589 A4 1.93263 -0.00000 0.00000 -0.00004 -0.00004 1.93259 A5 1.93431 0.00000 0.00000 0.00001 0.00001 1.93432 A6 1.87047 0.00000 0.00000 -0.00001 -0.00001 1.87046 A7 2.34883 -0.00002 0.00000 -0.00018 -0.00018 2.34865 A8 2.10241 0.00001 0.00000 0.00005 0.00005 2.10247 A9 1.66861 0.00001 0.00000 -0.00009 -0.00009 1.66852 A10 1.78746 -0.00001 0.00000 -0.00014 -0.00014 1.78732 A11 1.63108 0.00001 0.00000 0.00008 0.00008 1.63116 A12 2.86385 0.00000 0.00000 0.00006 0.00006 2.86391 A13 1.83404 0.00001 0.00000 0.00012 0.00012 1.83417 A14 2.78490 -0.00001 0.00000 -0.00011 -0.00011 2.78479 A15 1.66424 0.00000 0.00000 -0.00002 -0.00002 1.66422 A16 1.69676 -0.00000 0.00000 0.00005 0.00005 1.69680 A17 2.43059 -0.00000 0.00000 0.00005 0.00005 2.43063 A18 2.10259 -0.00000 0.00000 -0.00002 -0.00002 2.10258 A19 2.10380 0.00000 0.00000 0.00002 0.00002 2.10383 A20 2.07667 -0.00000 0.00000 -0.00001 -0.00001 2.07666 A21 2.10476 0.00000 0.00000 0.00001 0.00001 2.10476 A22 2.08714 -0.00000 0.00000 -0.00001 -0.00001 2.08713 A23 2.09128 -0.00000 0.00000 -0.00000 -0.00000 2.09128 A24 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A25 2.09084 -0.00000 0.00000 -0.00001 -0.00001 2.09084 A26 2.09734 0.00000 0.00000 0.00001 0.00001 2.09735 A27 2.08999 -0.00000 0.00000 -0.00000 -0.00000 2.08998 A28 2.09704 0.00000 0.00000 0.00001 0.00001 2.09705 A29 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09615 A30 2.09601 0.00000 0.00000 0.00001 0.00001 2.09602 A31 2.09578 0.00000 0.00000 -0.00000 -0.00000 2.09578 A32 2.09138 -0.00000 0.00000 -0.00000 -0.00000 2.09138 A33 2.10394 -0.00000 0.00000 -0.00000 -0.00000 2.10394 A34 2.08689 0.00000 0.00000 0.00000 0.00000 2.08689 A35 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09235 D1 1.39761 0.00000 0.00000 0.00002 0.00002 1.39763 D2 -1.00409 0.00000 0.00000 0.00047 0.00047 -1.00362 D3 -2.70802 0.00000 0.00000 0.00003 0.00003 -2.70799 D4 1.17346 0.00000 0.00000 0.00049 0.00049 1.17395 D5 -0.71443 0.00000 0.00000 0.00001 0.00001 -0.71442 D6 -3.11614 0.00000 0.00000 0.00046 0.00046 -3.11567 D7 1.86633 0.00000 0.00000 0.00125 0.00125 1.86758 D8 -1.25857 0.00000 0.00000 0.00113 0.00113 -1.25744 D9 -0.29827 0.00000 0.00000 0.00120 0.00120 -0.29707 D10 2.86002 -0.00000 0.00000 0.00107 0.00107 2.86109 D11 -2.37167 -0.00000 0.00000 0.00123 0.00123 -2.37044 D12 0.78662 -0.00000 0.00000 0.00110 0.00110 0.78772 D13 -2.60498 -0.00000 0.00000 0.00016 0.00016 -2.60483 D14 0.55771 -0.00000 0.00000 0.00022 0.00022 0.55793 D15 -0.08698 -0.00000 0.00000 -0.00017 -0.00017 -0.08715 D16 3.07572 -0.00000 0.00000 -0.00011 -0.00011 3.07561 D17 2.78002 -0.00001 0.00000 -0.00021 -0.00021 2.77981 D18 0.14198 0.00000 0.00000 0.00015 0.00015 0.14214 D19 0.03994 -0.00000 0.00000 0.00013 0.00013 0.04007 D20 -3.10580 -0.00000 0.00000 -0.00085 -0.00085 -3.10666 D21 3.10464 -0.00000 0.00000 -0.00011 -0.00011 3.10453 D22 -0.04110 -0.00000 0.00000 -0.00110 -0.00110 -0.04219 D23 0.00591 0.00000 0.00000 -0.00010 -0.00010 0.00581 D24 -3.13423 0.00000 0.00000 0.00024 0.00024 -3.13398 D25 -0.12134 -0.00000 0.00000 -0.00009 -0.00009 -0.12143 D26 -3.12555 -0.00000 0.00000 -0.00014 -0.00014 -3.12569 D27 0.01988 -0.00000 0.00000 -0.00017 -0.00017 0.01970 D28 -0.00040 -0.00000 0.00000 -0.00001 -0.00001 -0.00041 D29 -3.13815 -0.00000 0.00000 -0.00005 -0.00005 -3.13820 D30 3.12380 0.00000 0.00000 0.00013 0.00013 3.12393 D31 -0.01681 0.00000 0.00000 0.00017 0.00017 -0.01664 D32 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00134 D33 3.14123 0.00000 0.00000 0.00004 0.00004 3.14127 D34 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D35 -3.13823 -0.00000 0.00000 -0.00002 -0.00002 -3.13825 D36 3.13962 0.00000 0.00000 0.00003 0.00003 3.13965 D37 -0.00048 0.00000 0.00000 0.00002 0.00002 -0.00047 D38 -0.00160 -0.00000 0.00000 0.00003 0.00003 -0.00157 D39 -3.14038 -0.00000 0.00000 -0.00001 -0.00001 -3.14039 D40 3.13850 0.00000 0.00000 0.00005 0.00005 3.13854 D41 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00028 D42 -0.00013 -0.00000 0.00000 -0.00004 -0.00004 -0.00017 D43 -3.13704 -0.00000 0.00000 -0.00003 -0.00003 -3.13708 D44 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13866 D45 0.00174 -0.00000 0.00000 0.00001 0.00001 0.00175 D46 0.00162 0.00000 0.00000 0.00002 0.00002 0.00164 D47 -3.14096 -0.00000 0.00000 -0.00002 -0.00002 -3.14098 D48 3.13854 0.00000 0.00000 0.00002 0.00002 3.13856 D49 -0.00404 -0.00000 0.00000 -0.00002 -0.00002 -0.00406 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004030 0.001800 NO RMS Displacement 0.001000 0.001200 YES Predicted change in Energy=-1.358226D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131752 0.803396 -0.140559 2 7 0 0.362550 0.583753 1.300494 3 6 0 0.898016 -1.169006 2.536195 4 6 0 0.344950 -0.915744 3.609032 5 7 0 -0.707342 0.962121 3.275169 6 7 0 -0.395163 1.108738 2.154219 7 1 0 0.035871 -1.023706 4.626634 8 1 0 1.478644 -1.619645 1.760694 9 6 0 -1.241467 0.381469 -0.624135 10 6 0 -2.204833 1.342655 -0.951960 11 6 0 -3.477951 0.956523 -1.379975 12 6 0 -3.799886 -0.398031 -1.481869 13 6 0 -2.843552 -1.364943 -1.156027 14 6 0 -1.572929 -0.976607 -0.731082 15 1 0 -0.831684 -1.731388 -0.479110 16 1 0 -3.086998 -2.420875 -1.237413 17 1 0 -4.788783 -0.700391 -1.815507 18 1 0 -4.214860 1.713594 -1.634134 19 1 0 -1.957156 2.398894 -0.875574 20 1 0 0.321935 1.855443 -0.382441 21 1 0 0.913607 0.213750 -0.627428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.475854 0.000000 3 C 3.412116 2.210394 0.000000 4 C 4.130415 2.752844 1.233290 0.000000 5 N 3.520862 2.277537 2.768567 2.178340 0.000000 6 N 2.374211 1.256418 2.646948 2.600535 1.172809 7 H 5.106233 3.708618 2.265908 1.068971 2.514425 8 H 3.361548 2.512451 1.068460 2.279713 3.706439 9 C 1.515783 2.513560 4.119350 4.703104 3.978319 10 C 2.531561 3.498705 5.301258 5.692488 4.500656 11 C 3.819628 4.698225 6.245266 6.558213 5.417257 12 C 4.324386 5.102089 6.229728 6.585208 5.834660 13 C 3.819071 4.484529 5.260249 5.751010 5.441886 14 C 2.534376 3.210623 4.100937 4.745372 4.534088 15 H 2.732756 3.154847 3.521391 4.331587 4.622236 16 H 4.686081 5.231457 5.629176 6.126313 6.121341 17 H 5.410960 6.155869 7.176112 7.471762 6.733282 18 H 4.685324 5.553491 7.200175 7.429407 6.080185 19 H 2.729359 3.662110 5.702813 6.033094 4.566730 20 H 1.096120 2.109767 4.242357 4.859204 3.903274 21 H 1.093628 2.038983 3.452646 4.421168 4.291597 6 7 8 9 10 6 N 0.000000 7 H 3.293318 0.000000 8 H 3.333180 3.263487 0.000000 9 C 2.994061 5.583608 4.134110 0.000000 10 C 3.602495 6.460737 5.449928 1.399794 0.000000 11 C 4.692257 7.235164 6.408454 2.429783 1.397542 12 C 5.204193 7.240049 6.314224 2.808707 2.419707 13 C 4.803273 6.468902 5.220489 2.428897 2.789389 14 C 3.749768 5.594245 3.991809 1.402025 2.413931 15 H 3.897600 5.227053 3.219755 2.157109 3.399833 16 H 5.586350 6.789067 5.520480 3.411045 3.876062 17 H 6.191572 8.054998 7.274262 3.895285 3.405370 18 H 5.413645 8.047281 7.419658 3.411118 2.154800 19 H 3.644718 6.779427 5.907900 2.155327 1.087575 20 H 2.739789 5.784648 4.243494 2.162231 2.640429 21 H 3.201788 5.468719 3.063288 2.161593 3.332329 11 12 13 14 15 11 C 0.000000 12 C 1.396009 0.000000 13 C 2.416986 1.398451 0.000000 14 C 2.790549 2.420283 1.394943 0.000000 15 H 3.878035 3.404935 2.154091 1.087487 0.000000 16 H 3.402938 2.158672 1.086684 2.152832 2.477268 17 H 2.157159 1.086579 2.158812 3.404995 4.302039 18 H 1.086640 2.157394 3.403890 3.877175 4.964661 19 H 2.155846 3.403826 3.876960 3.400369 4.299197 20 H 4.030170 4.824551 4.581444 3.425283 3.769024 21 H 4.517059 4.829219 4.109493 2.758723 2.617556 16 17 18 19 20 16 H 0.000000 17 H 2.488037 0.000000 18 H 4.303870 2.487892 0.000000 19 H 4.963632 4.301994 2.478361 0.000000 20 H 5.535223 5.891130 4.708436 2.394322 0.000000 21 H 4.828889 5.896138 5.437294 3.616312 1.762172 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.295164 0.785583 -1.404185 2 7 0 1.564769 0.550208 -0.689449 3 6 0 2.899747 -1.192570 -0.431767 4 6 0 3.379820 -0.995456 0.687018 5 7 0 2.417633 0.822287 1.404774 6 7 0 1.739950 1.010758 0.466315 7 1 0 3.978318 -1.143009 1.560360 8 1 0 2.672312 -1.591206 -1.396634 9 6 0 -0.935417 0.292020 -0.669568 10 6 0 -1.817092 1.200163 -0.071782 11 6 0 -2.942299 0.747184 0.622367 12 6 0 -3.194663 -0.621858 0.726666 13 6 0 -2.318829 -1.536098 0.132740 14 6 0 -1.197625 -1.081004 -0.561275 15 1 0 -0.519114 -1.794936 -1.022308 16 1 0 -2.512348 -2.602830 0.206992 17 1 0 -4.069531 -0.976113 1.264963 18 1 0 -3.619831 1.463707 1.078801 19 1 0 -1.624803 2.267561 -0.152440 20 1 0 0.204092 1.851978 -1.640800 21 1 0 0.421604 0.254303 -2.351696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8867522 0.5469186 0.5154829 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 616.1487152200 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000692 0.000021 -0.000092 Ang= -0.08 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. Inv3: Mode=1 IEnd= 9991875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1813. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1805 572. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1813. Iteration 1 A^-1*A deviation from orthogonality is 4.13D-13 for 1614 1599. Error on total polarization charges = 0.00818 SCF Done: E(RB3LYP) = -512.451385040 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000004902 -0.000003943 0.000004532 2 7 -0.000009497 0.000009759 0.000001046 3 6 -0.000000869 -0.000021608 -0.000002786 4 6 -0.000005062 0.000011358 -0.000004646 5 7 -0.000000988 -0.000003590 0.000005754 6 7 0.000003969 -0.000006669 -0.000000906 7 1 0.000001455 -0.000004614 -0.000000168 8 1 0.000004195 0.000007235 -0.000002227 9 6 -0.000001806 0.000000127 0.000001685 10 6 -0.000001901 0.000001538 0.000001733 11 6 0.000001787 0.000002372 -0.000000729 12 6 0.000000296 -0.000001153 0.000002053 13 6 -0.000000808 0.000001396 -0.000004204 14 6 0.000002402 0.000002708 -0.000000389 15 1 0.000000684 0.000000719 -0.000001230 16 1 0.000001231 0.000000921 -0.000002567 17 1 0.000000481 0.000001191 -0.000001565 18 1 -0.000000509 0.000000724 0.000001287 19 1 -0.000000448 0.000000899 0.000002659 20 1 0.000000449 0.000000422 0.000001757 21 1 0.000000038 0.000000210 -0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021608 RMS 0.000004363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008045 RMS 0.000001842 Search for a saddle point. Step number 62 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04432 0.00097 0.00150 0.00181 0.00286 Eigenvalues --- 0.01244 0.01509 0.01667 0.01910 0.02075 Eigenvalues --- 0.02119 0.02134 0.02135 0.02140 0.02145 Eigenvalues --- 0.02161 0.02241 0.02556 0.05034 0.06547 Eigenvalues --- 0.06904 0.10337 0.13180 0.13519 0.15706 Eigenvalues --- 0.15959 0.15998 0.16000 0.16002 0.16030 Eigenvalues --- 0.21838 0.22002 0.22004 0.22505 0.23647 Eigenvalues --- 0.24926 0.25411 0.31334 0.34191 0.34205 Eigenvalues --- 0.35115 0.35136 0.35205 0.35205 0.35218 Eigenvalues --- 0.36151 0.36459 0.36472 0.41811 0.41880 Eigenvalues --- 0.45354 0.45830 0.45946 0.46353 0.66600 Eigenvalues --- 0.75041 0.87062 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 A11 1 0.68891 0.58991 0.23613 0.17163 -0.12175 R7 A9 A16 A7 A15 1 -0.10216 -0.10099 -0.09750 0.08853 -0.08321 RFO step: Lambda0=3.921606095D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012927 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78896 -0.00000 0.00000 -0.00001 -0.00001 2.78895 R2 2.86441 -0.00000 0.00000 -0.00000 -0.00000 2.86441 R3 2.07137 -0.00000 0.00000 -0.00000 -0.00000 2.07137 R4 2.06666 0.00000 0.00000 0.00001 0.00001 2.06666 R5 4.17704 -0.00000 0.00000 0.00003 0.00003 4.17707 R6 2.37429 -0.00000 0.00000 -0.00000 -0.00000 2.37428 R7 2.33058 0.00000 0.00000 0.00000 0.00000 2.33058 R8 2.01910 -0.00000 0.00000 -0.00000 -0.00000 2.01909 R9 4.11647 -0.00000 0.00000 -0.00005 -0.00005 4.11641 R10 2.02006 0.00000 0.00000 0.00000 0.00000 2.02006 R11 2.21629 0.00000 0.00000 0.00000 0.00000 2.21629 R12 2.64523 0.00000 0.00000 -0.00000 -0.00000 2.64523 R13 2.64944 -0.00000 0.00000 -0.00000 -0.00000 2.64944 R14 2.64097 -0.00000 0.00000 -0.00000 -0.00000 2.64097 R15 2.05522 0.00000 0.00000 -0.00000 -0.00000 2.05522 R16 2.63808 0.00000 0.00000 0.00000 0.00000 2.63808 R17 2.05345 -0.00000 0.00000 -0.00000 -0.00000 2.05345 R18 2.64269 -0.00000 0.00000 -0.00000 -0.00000 2.64269 R19 2.05334 0.00000 0.00000 0.00000 0.00000 2.05334 R20 2.63606 0.00000 0.00000 0.00000 0.00000 2.63606 R21 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05353 R22 2.05505 0.00000 0.00000 0.00000 0.00000 2.05505 A1 1.99517 -0.00000 0.00000 0.00000 0.00000 1.99517 A2 1.90834 0.00000 0.00000 -0.00000 -0.00000 1.90834 A3 1.81589 0.00000 0.00000 0.00001 0.00001 1.81591 A4 1.93259 0.00000 0.00000 -0.00000 -0.00000 1.93258 A5 1.93432 -0.00000 0.00000 -0.00000 -0.00000 1.93432 A6 1.87046 -0.00000 0.00000 -0.00001 -0.00001 1.87046 A7 2.34865 -0.00001 0.00000 -0.00004 -0.00004 2.34861 A8 2.10247 0.00000 0.00000 0.00002 0.00002 2.10248 A9 1.66852 0.00000 0.00000 -0.00001 -0.00001 1.66851 A10 1.78732 -0.00001 0.00000 -0.00003 -0.00003 1.78729 A11 1.63116 -0.00000 0.00000 -0.00002 -0.00002 1.63114 A12 2.86391 0.00001 0.00000 0.00004 0.00004 2.86395 A13 1.83417 0.00001 0.00000 0.00003 0.00003 1.83419 A14 2.78479 -0.00000 0.00000 -0.00003 -0.00003 2.78477 A15 1.66422 -0.00000 0.00000 -0.00000 -0.00000 1.66422 A16 1.69680 -0.00000 0.00000 -0.00000 -0.00000 1.69680 A17 2.43063 0.00000 0.00000 0.00001 0.00001 2.43064 A18 2.10258 0.00000 0.00000 0.00000 0.00000 2.10258 A19 2.10383 -0.00000 0.00000 -0.00001 -0.00001 2.10382 A20 2.07666 0.00000 0.00000 0.00000 0.00000 2.07667 A21 2.10476 -0.00000 0.00000 -0.00000 -0.00000 2.10476 A22 2.08713 -0.00000 0.00000 -0.00000 -0.00000 2.08713 A23 2.09128 0.00000 0.00000 0.00000 0.00000 2.09128 A24 2.09500 -0.00000 0.00000 0.00000 0.00000 2.09500 A25 2.09084 0.00000 0.00000 0.00000 0.00000 2.09084 A26 2.09735 -0.00000 0.00000 -0.00000 -0.00000 2.09735 A27 2.08998 0.00000 0.00000 0.00000 0.00000 2.08998 A28 2.09705 -0.00000 0.00000 -0.00000 -0.00000 2.09705 A29 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A30 2.09602 -0.00000 0.00000 -0.00000 -0.00000 2.09602 A31 2.09578 0.00000 0.00000 0.00000 0.00000 2.09578 A32 2.09138 -0.00000 0.00000 -0.00000 -0.00000 2.09138 A33 2.10394 -0.00000 0.00000 -0.00000 -0.00000 2.10394 A34 2.08689 0.00000 0.00000 -0.00000 -0.00000 2.08689 A35 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 D1 1.39763 0.00000 0.00000 0.00015 0.00015 1.39779 D2 -1.00362 0.00000 0.00000 0.00022 0.00022 -1.00339 D3 -2.70799 0.00000 0.00000 0.00015 0.00015 -2.70784 D4 1.17395 0.00000 0.00000 0.00021 0.00021 1.17416 D5 -0.71442 0.00000 0.00000 0.00015 0.00015 -0.71428 D6 -3.11567 0.00000 0.00000 0.00021 0.00021 -3.11546 D7 1.86758 -0.00000 0.00000 0.00005 0.00005 1.86763 D8 -1.25744 -0.00000 0.00000 0.00004 0.00004 -1.25741 D9 -0.29707 -0.00000 0.00000 0.00006 0.00006 -0.29701 D10 2.86109 -0.00000 0.00000 0.00004 0.00004 2.86113 D11 -2.37044 0.00000 0.00000 0.00007 0.00007 -2.37037 D12 0.78772 -0.00000 0.00000 0.00005 0.00005 0.78778 D13 -2.60483 -0.00000 0.00000 0.00003 0.00003 -2.60480 D14 0.55793 -0.00000 0.00000 0.00009 0.00009 0.55802 D15 -0.08715 0.00000 0.00000 -0.00002 -0.00002 -0.08717 D16 3.07561 0.00000 0.00000 0.00005 0.00005 3.07565 D17 2.77981 -0.00000 0.00000 -0.00005 -0.00005 2.77976 D18 0.14214 0.00000 0.00000 0.00001 0.00001 0.14215 D19 0.04007 -0.00000 0.00000 0.00002 0.00002 0.04008 D20 -3.10666 0.00000 0.00000 -0.00018 -0.00018 -3.10684 D21 3.10453 -0.00000 0.00000 -0.00023 -0.00023 3.10430 D22 -0.04219 -0.00000 0.00000 -0.00043 -0.00043 -0.04263 D23 0.00581 0.00000 0.00000 -0.00001 -0.00001 0.00580 D24 -3.13398 0.00000 0.00000 0.00006 0.00006 -3.13392 D25 -0.12143 -0.00000 0.00000 -0.00001 -0.00001 -0.12144 D26 -3.12569 -0.00000 0.00000 -0.00002 -0.00002 -3.12571 D27 0.01970 -0.00000 0.00000 -0.00001 -0.00001 0.01969 D28 -0.00041 -0.00000 0.00000 -0.00001 -0.00001 -0.00041 D29 -3.13820 -0.00000 0.00000 -0.00000 -0.00000 -3.13820 D30 3.12393 0.00000 0.00000 0.00002 0.00002 3.12395 D31 -0.01664 0.00000 0.00000 0.00001 0.00001 -0.01663 D32 -0.00134 0.00000 0.00000 0.00001 0.00001 -0.00133 D33 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D34 0.00187 0.00000 0.00000 0.00001 0.00001 0.00188 D35 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13824 D36 3.13965 0.00000 0.00000 0.00001 0.00001 3.13966 D37 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D38 -0.00157 -0.00000 0.00000 -0.00002 -0.00002 -0.00159 D39 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D40 3.13854 -0.00000 0.00000 -0.00002 -0.00002 3.13853 D41 -0.00028 0.00000 0.00000 0.00001 0.00001 -0.00027 D42 -0.00017 0.00000 0.00000 0.00003 0.00003 -0.00014 D43 -3.13708 0.00000 0.00000 0.00001 0.00001 -3.13706 D44 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D45 0.00175 -0.00000 0.00000 -0.00001 -0.00001 0.00174 D46 0.00164 -0.00000 0.00000 -0.00002 -0.00002 0.00162 D47 -3.14098 -0.00000 0.00000 -0.00001 -0.00001 -3.14099 D48 3.13856 -0.00000 0.00000 -0.00001 -0.00001 3.13855 D49 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000591 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-1.661001D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4759 -DE/DX = 0.0 ! ! R2 R(1,9) 1.5158 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0961 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2104 -DE/DX = 0.0 ! ! R6 R(2,6) 1.2564 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2333 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0685 -DE/DX = 0.0 ! ! R9 R(4,5) 2.1783 -DE/DX = 0.0 ! ! R10 R(4,7) 1.069 -DE/DX = 0.0 ! ! R11 R(5,6) 1.1728 -DE/DX = 0.0 ! ! R12 R(9,10) 1.3998 -DE/DX = 0.0 ! ! R13 R(9,14) 1.402 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3975 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0876 -DE/DX = 0.0 ! ! R16 R(11,12) 1.396 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0866 -DE/DX = 0.0 ! ! R18 R(12,13) 1.3985 -DE/DX = 0.0 ! ! R19 R(12,17) 1.0866 -DE/DX = 0.0 ! ! R20 R(13,14) 1.3949 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0867 -DE/DX = 0.0 ! ! R22 R(14,15) 1.0875 -DE/DX = 0.0 ! ! A1 A(2,1,9) 114.315 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.3401 -DE/DX = 0.0 ! ! A3 A(2,1,21) 104.0429 -DE/DX = 0.0 ! ! A4 A(9,1,20) 110.7291 -DE/DX = 0.0 ! ! A5 A(9,1,21) 110.8285 -DE/DX = 0.0 ! ! A6 A(20,1,21) 107.1697 -DE/DX = 0.0 ! ! A7 A(1,2,3) 134.5679 -DE/DX = 0.0 ! ! A8 A(1,2,6) 120.4624 -DE/DX = 0.0 ! ! A9 A(3,2,6) 95.5989 -DE/DX = 0.0 ! ! A10 A(2,3,4) 102.4059 -DE/DX = 0.0 ! ! A11 A(2,3,8) 93.4587 -DE/DX = 0.0 ! ! A12 A(4,3,8) 164.0897 -DE/DX = 0.0 ! ! A13 A(3,4,5) 105.0899 -DE/DX = 0.0 ! ! A14 A(3,4,7) 159.5569 -DE/DX = 0.0 ! ! A15 A(5,4,7) 95.3529 -DE/DX = 0.0 ! ! A16 A(4,5,6) 97.2196 -DE/DX = 0.0 ! ! A17 A(2,6,5) 139.265 -DE/DX = 0.0 ! ! A18 A(1,9,10) 120.4688 -DE/DX = 0.0 ! ! A19 A(1,9,14) 120.5405 -DE/DX = 0.0 ! ! A20 A(10,9,14) 118.9841 -DE/DX = 0.0 ! ! A21 A(9,10,11) 120.5941 -DE/DX = 0.0 ! ! A22 A(9,10,19) 119.584 -DE/DX = 0.0 ! ! A23 A(11,10,19) 119.8216 -DE/DX = 0.0 ! ! A24 A(10,11,12) 120.0345 -DE/DX = 0.0 ! ! A25 A(10,11,18) 119.7961 -DE/DX = 0.0 ! ! A26 A(12,11,18) 120.1694 -DE/DX = 0.0 ! ! A27 A(11,12,13) 119.7472 -DE/DX = 0.0 ! ! A28 A(11,12,17) 120.152 -DE/DX = 0.0 ! ! A29 A(13,12,17) 120.1006 -DE/DX = 0.0 ! ! A30 A(12,13,14) 120.0929 -DE/DX = 0.0 ! ! A31 A(12,13,16) 120.0793 -DE/DX = 0.0 ! ! A32 A(14,13,16) 119.8272 -DE/DX = 0.0 ! ! A33 A(9,14,13) 120.5471 -DE/DX = 0.0 ! ! A34 A(9,14,15) 119.5699 -DE/DX = 0.0 ! ! A35 A(13,14,15) 119.883 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 80.0785 -DE/DX = 0.0 ! ! D2 D(9,1,2,6) -57.503 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -155.1562 -DE/DX = 0.0 ! ! D4 D(20,1,2,6) 67.2624 -DE/DX = 0.0 ! ! D5 D(21,1,2,3) -40.9335 -DE/DX = 0.0 ! ! D6 D(21,1,2,6) -178.5149 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 107.0046 -DE/DX = 0.0 ! ! D8 D(2,1,9,14) -72.0462 -DE/DX = 0.0 ! ! D9 D(20,1,9,10) -17.0209 -DE/DX = 0.0 ! ! D10 D(20,1,9,14) 163.9283 -DE/DX = 0.0 ! ! D11 D(21,1,9,10) -135.8161 -DE/DX = 0.0 ! ! D12 D(21,1,9,14) 45.1331 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -149.2456 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) 31.9669 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -4.9933 -DE/DX = 0.0 ! ! D16 D(6,2,3,8) 176.2193 -DE/DX = 0.0 ! ! D17 D(1,2,6,5) 159.2714 -DE/DX = 0.0 ! ! D18 D(3,2,6,5) 8.1438 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 2.2956 -DE/DX = 0.0 ! ! D20 D(2,3,4,7) -177.9983 -DE/DX = 0.0 ! ! D21 D(8,3,4,5) 177.8764 -DE/DX = 0.0 ! ! D22 D(8,3,4,7) -2.4176 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.333 -DE/DX = 0.0 ! ! D24 D(7,4,5,6) -179.5639 -DE/DX = 0.0 ! ! D25 D(4,5,6,2) -6.9577 -DE/DX = 0.0 ! ! D26 D(1,9,10,11) -179.0888 -DE/DX = 0.0 ! ! D27 D(1,9,10,19) 1.1289 -DE/DX = 0.0 ! ! D28 D(14,9,10,11) -0.0234 -DE/DX = 0.0 ! ! D29 D(14,9,10,19) -179.8057 -DE/DX = 0.0 ! ! D30 D(1,9,14,13) 178.9877 -DE/DX = 0.0 ! ! D31 D(1,9,14,15) -0.9536 -DE/DX = 0.0 ! ! D32 D(10,9,14,13) -0.077 -DE/DX = 0.0 ! ! D33 D(10,9,14,15) 179.9817 -DE/DX = 0.0 ! ! D34 D(9,10,11,12) 0.1069 -DE/DX = 0.0 ! ! D35 D(9,10,11,18) -179.8084 -DE/DX = 0.0 ! ! D36 D(19,10,11,12) 179.8887 -DE/DX = 0.0 ! ! D37 D(19,10,11,18) -0.0267 -DE/DX = 0.0 ! ! D38 D(10,11,12,13) -0.0899 -DE/DX = 0.0 ! ! D39 D(10,11,12,17) -179.9313 -DE/DX = 0.0 ! ! D40 D(18,11,12,13) 179.8252 -DE/DX = 0.0 ! ! D41 D(18,11,12,17) -0.0163 -DE/DX = 0.0 ! ! D42 D(11,12,13,14) -0.0098 -DE/DX = 0.0 ! ! D43 D(11,12,13,16) -179.7412 -DE/DX = 0.0 ! ! D44 D(17,12,13,14) 179.8317 -DE/DX = 0.0 ! ! D45 D(17,12,13,16) 0.1003 -DE/DX = 0.0 ! ! D46 D(12,13,14,9) 0.094 -DE/DX = 0.0 ! ! D47 D(12,13,14,15) -179.9649 -DE/DX = 0.0 ! ! D48 D(16,13,14,9) 179.8261 -DE/DX = 0.0 ! ! D49 D(16,13,14,15) -0.2328 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131752 0.803396 -0.140559 2 7 0 0.362550 0.583753 1.300494 3 6 0 0.898016 -1.169006 2.536195 4 6 0 0.344950 -0.915744 3.609032 5 7 0 -0.707342 0.962121 3.275169 6 7 0 -0.395163 1.108738 2.154219 7 1 0 0.035871 -1.023706 4.626634 8 1 0 1.478644 -1.619645 1.760694 9 6 0 -1.241467 0.381469 -0.624135 10 6 0 -2.204833 1.342655 -0.951960 11 6 0 -3.477951 0.956523 -1.379975 12 6 0 -3.799886 -0.398031 -1.481869 13 6 0 -2.843552 -1.364943 -1.156027 14 6 0 -1.572929 -0.976607 -0.731082 15 1 0 -0.831684 -1.731388 -0.479110 16 1 0 -3.086998 -2.420875 -1.237413 17 1 0 -4.788783 -0.700391 -1.815507 18 1 0 -4.214860 1.713594 -1.634134 19 1 0 -1.957156 2.398894 -0.875574 20 1 0 0.321935 1.855443 -0.382441 21 1 0 0.913607 0.213750 -0.627428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.475854 0.000000 3 C 3.412116 2.210394 0.000000 4 C 4.130415 2.752844 1.233290 0.000000 5 N 3.520862 2.277537 2.768567 2.178340 0.000000 6 N 2.374211 1.256418 2.646948 2.600535 1.172809 7 H 5.106233 3.708618 2.265908 1.068971 2.514425 8 H 3.361548 2.512451 1.068460 2.279713 3.706439 9 C 1.515783 2.513560 4.119350 4.703104 3.978319 10 C 2.531561 3.498705 5.301258 5.692488 4.500656 11 C 3.819628 4.698225 6.245266 6.558213 5.417257 12 C 4.324386 5.102089 6.229728 6.585208 5.834660 13 C 3.819071 4.484529 5.260249 5.751010 5.441886 14 C 2.534376 3.210623 4.100937 4.745372 4.534088 15 H 2.732756 3.154847 3.521391 4.331587 4.622236 16 H 4.686081 5.231457 5.629176 6.126313 6.121341 17 H 5.410960 6.155869 7.176112 7.471762 6.733282 18 H 4.685324 5.553491 7.200175 7.429407 6.080185 19 H 2.729359 3.662110 5.702813 6.033094 4.566730 20 H 1.096120 2.109767 4.242357 4.859204 3.903274 21 H 1.093628 2.038983 3.452646 4.421168 4.291597 6 7 8 9 10 6 N 0.000000 7 H 3.293318 0.000000 8 H 3.333180 3.263487 0.000000 9 C 2.994061 5.583608 4.134110 0.000000 10 C 3.602495 6.460737 5.449928 1.399794 0.000000 11 C 4.692257 7.235164 6.408454 2.429783 1.397542 12 C 5.204193 7.240049 6.314224 2.808707 2.419707 13 C 4.803273 6.468902 5.220489 2.428897 2.789389 14 C 3.749768 5.594245 3.991809 1.402025 2.413931 15 H 3.897600 5.227053 3.219755 2.157109 3.399833 16 H 5.586350 6.789067 5.520480 3.411045 3.876062 17 H 6.191572 8.054998 7.274262 3.895285 3.405370 18 H 5.413645 8.047281 7.419658 3.411118 2.154800 19 H 3.644718 6.779427 5.907900 2.155327 1.087575 20 H 2.739789 5.784648 4.243494 2.162231 2.640429 21 H 3.201788 5.468719 3.063288 2.161593 3.332329 11 12 13 14 15 11 C 0.000000 12 C 1.396009 0.000000 13 C 2.416986 1.398451 0.000000 14 C 2.790549 2.420283 1.394943 0.000000 15 H 3.878035 3.404935 2.154091 1.087487 0.000000 16 H 3.402938 2.158672 1.086684 2.152832 2.477268 17 H 2.157159 1.086579 2.158812 3.404995 4.302039 18 H 1.086640 2.157394 3.403890 3.877175 4.964661 19 H 2.155846 3.403826 3.876960 3.400369 4.299197 20 H 4.030170 4.824551 4.581444 3.425283 3.769024 21 H 4.517059 4.829219 4.109493 2.758723 2.617556 16 17 18 19 20 16 H 0.000000 17 H 2.488037 0.000000 18 H 4.303870 2.487892 0.000000 19 H 4.963632 4.301994 2.478361 0.000000 20 H 5.535223 5.891130 4.708436 2.394322 0.000000 21 H 4.828889 5.896138 5.437294 3.616312 1.762172 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.295164 0.785583 -1.404185 2 7 0 1.564769 0.550208 -0.689449 3 6 0 2.899747 -1.192570 -0.431767 4 6 0 3.379820 -0.995456 0.687018 5 7 0 2.417633 0.822287 1.404774 6 7 0 1.739950 1.010758 0.466315 7 1 0 3.978318 -1.143009 1.560360 8 1 0 2.672312 -1.591206 -1.396634 9 6 0 -0.935417 0.292020 -0.669568 10 6 0 -1.817092 1.200163 -0.071782 11 6 0 -2.942299 0.747184 0.622367 12 6 0 -3.194663 -0.621858 0.726666 13 6 0 -2.318829 -1.536098 0.132740 14 6 0 -1.197625 -1.081004 -0.561275 15 1 0 -0.519114 -1.794936 -1.022308 16 1 0 -2.512348 -2.602830 0.206992 17 1 0 -4.069531 -0.976113 1.264963 18 1 0 -3.619831 1.463707 1.078801 19 1 0 -1.624803 2.267561 -0.152440 20 1 0 0.204092 1.851978 -1.640800 21 1 0 0.421604 0.254303 -2.351696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8867522 0.5469186 0.5154829 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.46779 -14.39707 -14.38903 -10.23525 -10.20877 Alpha occ. eigenvalues -- -10.20198 -10.19837 -10.19388 -10.19356 -10.19319 Alpha occ. eigenvalues -- -10.19295 -10.19257 -1.11215 -0.93886 -0.85764 Alpha occ. eigenvalues -- -0.77872 -0.75416 -0.74699 -0.70968 -0.60939 Alpha occ. eigenvalues -- -0.60002 -0.56860 -0.54223 -0.51417 -0.50440 Alpha occ. eigenvalues -- -0.48867 -0.48123 -0.46506 -0.45493 -0.43494 Alpha occ. eigenvalues -- -0.42190 -0.41471 -0.39954 -0.36636 -0.35299 Alpha occ. eigenvalues -- -0.34371 -0.30518 -0.28696 -0.26858 -0.25642 Alpha occ. eigenvalues -- -0.25297 -0.24380 Alpha virt. eigenvalues -- -0.05192 -0.01095 -0.00664 0.00754 0.04118 Alpha virt. eigenvalues -- 0.05377 0.09357 0.11463 0.13174 0.14651 Alpha virt. eigenvalues -- 0.15762 0.16484 0.16681 0.17136 0.19501 Alpha virt. eigenvalues -- 0.19633 0.21354 0.24390 0.30406 0.31626 Alpha virt. eigenvalues -- 0.31978 0.33907 0.35548 0.40955 0.44311 Alpha virt. eigenvalues -- 0.45053 0.46700 0.49146 0.51468 0.52271 Alpha virt. eigenvalues -- 0.53076 0.54309 0.55015 0.56019 0.57105 Alpha virt. eigenvalues -- 0.59027 0.59255 0.60267 0.60744 0.61740 Alpha virt. eigenvalues -- 0.62004 0.63519 0.64346 0.65250 0.66656 Alpha virt. eigenvalues -- 0.69631 0.70342 0.72225 0.73783 0.74963 Alpha virt. eigenvalues -- 0.77290 0.78581 0.80750 0.81691 0.83361 Alpha virt. eigenvalues -- 0.83513 0.84331 0.84646 0.85987 0.87051 Alpha virt. eigenvalues -- 0.88236 0.91246 0.92701 0.94216 0.95377 Alpha virt. eigenvalues -- 0.96758 0.99009 0.99581 1.05554 1.07274 Alpha virt. eigenvalues -- 1.10707 1.12532 1.14722 1.16152 1.16945 Alpha virt. eigenvalues -- 1.20264 1.24883 1.25930 1.28461 1.35172 Alpha virt. eigenvalues -- 1.38874 1.40709 1.42316 1.44008 1.45252 Alpha virt. eigenvalues -- 1.47769 1.48358 1.49145 1.49948 1.50903 Alpha virt. eigenvalues -- 1.52025 1.56355 1.59114 1.60314 1.67403 Alpha virt. eigenvalues -- 1.71430 1.73653 1.76765 1.79405 1.80770 Alpha virt. eigenvalues -- 1.81577 1.83939 1.89036 1.91338 1.94286 Alpha virt. eigenvalues -- 1.94634 1.96615 1.97884 2.00638 2.04393 Alpha virt. eigenvalues -- 2.05523 2.10284 2.13687 2.14194 2.16656 Alpha virt. eigenvalues -- 2.19949 2.22464 2.26733 2.27810 2.29474 Alpha virt. eigenvalues -- 2.30776 2.33446 2.38244 2.40009 2.45608 Alpha virt. eigenvalues -- 2.46180 2.48734 2.57478 2.58029 2.58849 Alpha virt. eigenvalues -- 2.63401 2.65263 2.70738 2.72223 2.73452 Alpha virt. eigenvalues -- 2.75371 2.76941 2.77406 2.86649 2.93572 Alpha virt. eigenvalues -- 3.05027 3.09754 3.10775 3.40309 3.56354 Alpha virt. eigenvalues -- 3.78633 4.03767 4.08666 4.11425 4.14458 Alpha virt. eigenvalues -- 4.15244 4.31931 4.34161 4.35947 4.43162 Alpha virt. eigenvalues -- 4.69864 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092768 0.228341 -0.003723 0.001463 0.004711 -0.035480 2 N 0.228341 7.034694 0.062632 -0.030504 -0.118673 0.256846 3 C -0.003723 0.062632 4.907470 0.862747 -0.012258 -0.031936 4 C 0.001463 -0.030504 0.862747 5.036878 0.069737 -0.029565 5 N 0.004711 -0.118673 -0.012258 0.069737 6.824648 0.473756 6 N -0.035480 0.256846 -0.031936 -0.029565 0.473756 6.144012 7 H -0.000026 0.001293 -0.034603 0.370050 -0.011635 0.000479 8 H 0.000905 -0.019348 0.369458 -0.041098 0.001240 0.001040 9 C 0.336676 -0.061082 -0.000346 -0.000012 0.000651 -0.006313 10 C -0.046479 -0.003288 0.000002 0.000005 0.000053 0.003230 11 C 0.005947 -0.000053 -0.000000 -0.000000 0.000002 -0.000080 12 C 0.000334 0.000014 0.000001 0.000000 -0.000000 0.000004 13 C 0.005495 0.000009 0.000007 -0.000001 0.000001 -0.000036 14 C -0.060112 0.002860 0.000378 -0.000027 -0.000135 -0.000687 15 H -0.008114 0.001472 0.001151 0.000024 -0.000025 0.000119 16 H -0.000165 0.000002 -0.000000 -0.000000 -0.000000 0.000000 17 H 0.000007 0.000000 0.000000 0.000000 0.000000 -0.000000 18 H -0.000161 0.000001 -0.000000 -0.000000 -0.000000 0.000000 19 H -0.009022 0.000077 0.000001 0.000000 -0.000011 0.000185 20 H 0.355013 -0.029346 0.000506 -0.000015 -0.000130 -0.007157 21 H 0.371958 -0.045416 -0.000314 -0.000014 -0.000097 0.006104 7 8 9 10 11 12 1 C -0.000026 0.000905 0.336676 -0.046479 0.005947 0.000334 2 N 0.001293 -0.019348 -0.061082 -0.003288 -0.000053 0.000014 3 C -0.034603 0.369458 -0.000346 0.000002 -0.000000 0.000001 4 C 0.370050 -0.041098 -0.000012 0.000005 -0.000000 0.000000 5 N -0.011635 0.001240 0.000651 0.000053 0.000002 -0.000000 6 N 0.000479 0.001040 -0.006313 0.003230 -0.000080 0.000004 7 H 0.464311 0.001129 0.000001 -0.000000 0.000000 -0.000000 8 H 0.001129 0.474282 0.000023 0.000004 -0.000000 0.000000 9 C 0.000001 0.000023 4.719624 0.546506 -0.024038 -0.034708 10 C -0.000000 0.000004 0.546506 4.972366 0.521892 -0.037608 11 C 0.000000 -0.000000 -0.024038 0.521892 4.883498 0.548177 12 C -0.000000 0.000000 -0.034708 -0.037608 0.548177 4.873104 13 C -0.000000 -0.000001 -0.021311 -0.044438 -0.028730 0.542777 14 C 0.000001 -0.000130 0.534226 -0.047022 -0.044507 -0.037309 15 H 0.000000 0.000380 -0.045787 0.005621 0.000319 0.004601 16 H 0.000000 -0.000000 0.003633 0.000748 0.004458 -0.041679 17 H 0.000000 -0.000000 0.000636 0.004594 -0.041883 0.362558 18 H -0.000000 0.000000 0.003778 -0.038716 0.360802 -0.041891 19 H 0.000000 -0.000000 -0.042840 0.357294 -0.042799 0.004595 20 H 0.000001 -0.000092 -0.035515 -0.005670 0.000117 -0.000002 21 H -0.000001 0.001194 -0.030163 0.003593 -0.000196 0.000014 13 14 15 16 17 18 1 C 0.005495 -0.060112 -0.008114 -0.000165 0.000007 -0.000161 2 N 0.000009 0.002860 0.001472 0.000002 0.000000 0.000001 3 C 0.000007 0.000378 0.001151 -0.000000 0.000000 -0.000000 4 C -0.000001 -0.000027 0.000024 -0.000000 0.000000 -0.000000 5 N 0.000001 -0.000135 -0.000025 -0.000000 0.000000 -0.000000 6 N -0.000036 -0.000687 0.000119 0.000000 -0.000000 0.000000 7 H -0.000000 0.000001 0.000000 0.000000 0.000000 -0.000000 8 H -0.000001 -0.000130 0.000380 -0.000000 -0.000000 0.000000 9 C -0.021311 0.534226 -0.045787 0.003633 0.000636 0.003778 10 C -0.044438 -0.047022 0.005621 0.000748 0.004594 -0.038716 11 C -0.028730 -0.044507 0.000319 0.004458 -0.041883 0.360802 12 C 0.542777 -0.037309 0.004601 -0.041679 0.362558 -0.041891 13 C 4.881084 0.527620 -0.042096 0.361031 -0.041830 0.004449 14 C 0.527620 4.979170 0.359106 -0.039046 0.004576 0.000730 15 H -0.042096 0.359106 0.576841 -0.005154 -0.000165 0.000016 16 H 0.361031 -0.039046 -0.005154 0.571841 -0.005168 -0.000171 17 H -0.041830 0.004576 -0.000165 -0.005168 0.573013 -0.005237 18 H 0.004449 0.000730 0.000016 -0.000171 -0.005237 0.571954 19 H 0.000299 0.005901 -0.000160 0.000016 -0.000165 -0.005146 20 H -0.000148 0.005424 0.000110 0.000003 -0.000000 -0.000005 21 H 0.000026 -0.006144 0.003072 -0.000003 -0.000000 0.000003 19 20 21 1 C -0.009022 0.355013 0.371958 2 N 0.000077 -0.029346 -0.045416 3 C 0.000001 0.000506 -0.000314 4 C 0.000000 -0.000015 -0.000014 5 N -0.000011 -0.000130 -0.000097 6 N 0.000185 -0.007157 0.006104 7 H 0.000000 0.000001 -0.000001 8 H -0.000000 -0.000092 0.001194 9 C -0.042840 -0.035515 -0.030163 10 C 0.357294 -0.005670 0.003593 11 C -0.042799 0.000117 -0.000196 12 C 0.004595 -0.000002 0.000014 13 C 0.000299 -0.000148 0.000026 14 C 0.005901 0.005424 -0.006144 15 H -0.000160 0.000110 0.003072 16 H 0.000016 0.000003 -0.000003 17 H -0.000165 -0.000000 -0.000000 18 H -0.005146 -0.000005 0.000003 19 H 0.576718 0.006571 0.000069 20 H 0.006571 0.556992 -0.031386 21 H 0.000069 -0.031386 0.538465 Mulliken charges: 1 1 C -0.240335 2 N -0.280529 3 C -0.121173 4 C -0.239668 5 N -0.231835 6 N 0.225478 7 H 0.209000 8 H 0.211015 9 C 0.156363 10 C -0.192687 11 C -0.142928 12 C -0.142980 13 C -0.144207 14 C -0.184875 15 H 0.148668 16 H 0.149656 17 H 0.149064 18 H 0.149594 19 H 0.148416 20 H 0.184730 21 H 0.189234 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.133630 2 N -0.280529 3 C 0.089842 4 C -0.030668 5 N -0.231835 6 N 0.225478 9 C 0.156363 10 C -0.044272 11 C 0.006666 12 C 0.006083 13 C 0.005449 14 C -0.036207 Electronic spatial extent (au): = 2272.6547 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0436 Y= -0.8303 Z= -2.2175 Tot= 3.1278 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.0551 YY= -63.3090 ZZ= -67.3912 XY= -3.9952 XZ= -5.0307 YZ= -0.9239 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4700 YY= 3.2761 ZZ= -0.8061 XY= -3.9952 XZ= -5.0307 YZ= -0.9239 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.2459 YYY= 3.9272 ZZZ= -11.0854 XYY= -8.4003 XXY= -13.2504 XXZ= 20.1935 XZZ= 7.7491 YZZ= -5.8112 YYZ= -5.2413 XYZ= -3.3513 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2160.5415 YYYY= -484.6893 ZZZZ= -350.0480 XXXY= -29.2690 XXXZ= -15.8335 YYYX= 13.6447 YYYZ= 1.9576 ZZZX= -10.2855 ZZZY= -4.7763 XXYY= -436.0160 XXZZ= -408.9805 YYZZ= -139.7030 XXYZ= -20.6180 YYXZ= -14.5032 ZZXY= -25.3481 N-N= 6.161487152200D+02 E-N=-2.421688469807D+03 KE= 5.074614415649D+02 B after Tr= -0.169146 -0.275451 0.015642 Rot= 0.999892 0.000965 -0.000209 0.014696 Ang= 1.69 deg. Final structure in terms of initial Z-matrix: C N,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 N,4,B4,3,A3,2,D2,0 N,2,B5,3,A4,4,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,4,A6,5,D5,0 C,1,B8,2,A7,3,D6,0 C,9,B9,1,A8,2,D7,0 C,10,B10,9,A9,1,D8,0 C,11,B11,10,A10,9,D9,0 C,12,B12,11,A11,10,D10,0 C,9,B13,10,A12,11,D11,0 H,14,B14,9,A13,10,D12,0 H,13,B15,14,A14,9,D13,0 H,12,B16,13,A15,14,D14,0 H,11,B17,12,A16,13,D15,0 H,10,B18,9,A17,14,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.47585379 B2=2.21039396 B3=1.23328954 B4=2.17834 B5=1.2564179 B6=1.06897063 B7=1.06845958 B8=1.51578267 B9=1.39979378 B10=1.39754199 B11=1.39600934 B12=1.39845133 B13=1.40202507 B14=1.08748707 B15=1.08668354 B16=1.0865791 B17=1.08664044 B18=1.08757513 B19=1.09612036 B20=1.09362779 A1=134.56792681 A2=102.40586011 A3=105.0899432 A4=95.59893977 A5=159.55687265 A6=164.0897048 A7=114.31500069 A8=120.46881682 A9=120.59409528 A10=120.03452771 A11=119.74721761 A12=118.98405857 A13=119.56986171 A14=119.82724991 A15=120.10062321 A16=120.16936469 A17=119.58395926 A18=109.34009329 A19=104.0428778 D1=-149.24560332 D2=2.29560975 D3=-4.9932559 D4=-177.99832296 D5=177.87637593 D6=80.07846741 D7=107.0045837 D8=-179.08882205 D9=0.10694368 D10=-0.08989609 D11=-0.02340198 D12=179.98168233 D13=179.82605215 D14=179.83169095 D15=179.82516408 D16=-179.80569537 D17=-155.15617097 D18=-40.93346518 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FTS\RB3LYP\6-31G(d)\C9H9N3\BESSELMAN\21-Jan-2021\ 0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,Solvent= Water) Geom=Connectivity FREQ\\C9H9N3 N-benzyl triazole in water const rained TS opt\\0,1\C,0.1317518918,0.8033957808,-0.1405587731\N,0.36255 00239,0.5837525936,1.3004941386\C,0.8980157737,-1.1690057511,2.5361947 711\C,0.3449504219,-0.9157444923,3.6090323871\N,-0.7073422914,0.962121 4621,3.2751691728\N,-0.3951634445,1.1087381933,2.1542191301\H,0.035871 1102,-1.0237055995,4.626633778\H,1.4786436764,-1.6196452533,1.76069418 73\C,-1.2414666114,0.3814690071,-0.6241348766\C,-2.2048332379,1.342654 7977,-0.9519598816\C,-3.4779511506,0.9565232855,-1.3799748871\C,-3.799 8855367,-0.3980312174,-1.4818690578\C,-2.8435517274,-1.3649432422,-1.1 560272067\C,-1.5729286679,-0.9766066469,-0.7310821426\H,-0.8316842457, -1.7313879008,-0.4791097423\H,-3.0869977134,-2.420874848,-1.2374128325 \H,-4.7887831332,-0.7003911442,-1.8155068087\H,-4.2148597441,1.7135941 045,-1.6341341898\H,-1.9571562185,2.3988938652,-0.8755741114\H,0.32193 54647,1.8554428945,-0.3824408378\H,0.9136070659,0.2137498218,-0.627428 237\\Version=ES64L-G16RevC.01\State=1-A\HF=-512.451385\RMSD=2.040e-09\ RMSF=4.363e-06\Dipole=0.1505683,-0.3608055,-1.1668124\Quadrupole=2.408 4045,2.4789584,-4.8873629,-1.3371627,0.02575,-2.9001792\PG=C01 [X(C9H9 N3)]\\@ The archive entry for this job was punched. 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS Job cpu time: 0 days 7 hours 2 minutes 40.1 seconds. Elapsed time: 0 days 0 hours 36 minutes 4.2 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 21 12:56:11 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.chk" ---------------------------------------------------- C9H9N3 N-benzyl triazole in water constrained TS opt ---------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1317518918,0.8033957808,-0.1405587731 N,0,0.3625500239,0.5837525936,1.3004941386 C,0,0.8980157737,-1.1690057511,2.5361947711 C,0,0.3449504219,-0.9157444923,3.6090323871 N,0,-0.7073422914,0.9621214621,3.2751691728 N,0,-0.3951634445,1.1087381933,2.1542191301 H,0,0.0358711102,-1.0237055995,4.626633778 H,0,1.4786436764,-1.6196452533,1.7606941873 C,0,-1.2414666114,0.3814690071,-0.6241348766 C,0,-2.2048332379,1.3426547977,-0.9519598816 C,0,-3.4779511506,0.9565232855,-1.3799748871 C,0,-3.7998855367,-0.3980312174,-1.4818690578 C,0,-2.8435517274,-1.3649432422,-1.1560272067 C,0,-1.5729286679,-0.9766066469,-0.7310821426 H,0,-0.8316842457,-1.7313879008,-0.4791097423 H,0,-3.0869977134,-2.420874848,-1.2374128325 H,0,-4.7887831332,-0.7003911442,-1.8155068087 H,0,-4.2148597441,1.7135941045,-1.6341341898 H,0,-1.9571562185,2.3988938652,-0.8755741114 H,0,0.3219354647,1.8554428945,-0.3824408378 H,0,0.9136070659,0.2137498218,-0.627428237 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4759 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.5158 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0961 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0936 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.2104 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.2564 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.2333 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0685 calculate D2E/DX2 analytically ! ! R9 R(4,5) 2.1783 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.069 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.1728 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.3998 calculate D2E/DX2 analytically ! ! R13 R(9,14) 1.402 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3975 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0876 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.396 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0866 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.3985 calculate D2E/DX2 analytically ! ! R19 R(12,17) 1.0866 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.3949 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.0867 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.0875 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 114.315 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 109.3401 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 104.0429 calculate D2E/DX2 analytically ! ! A4 A(9,1,20) 110.7291 calculate D2E/DX2 analytically ! ! A5 A(9,1,21) 110.8285 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 107.1697 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 134.5679 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 120.4624 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 95.5989 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 102.4059 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 93.4587 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 164.0897 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 105.0899 calculate D2E/DX2 analytically ! ! A14 A(3,4,7) 159.5569 calculate D2E/DX2 analytically ! ! A15 A(5,4,7) 95.3529 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 97.2196 calculate D2E/DX2 analytically ! ! A17 A(2,6,5) 139.265 calculate D2E/DX2 analytically ! ! A18 A(1,9,10) 120.4688 calculate D2E/DX2 analytically ! ! A19 A(1,9,14) 120.5405 calculate D2E/DX2 analytically ! ! A20 A(10,9,14) 118.9841 calculate D2E/DX2 analytically ! ! A21 A(9,10,11) 120.5941 calculate D2E/DX2 analytically ! ! A22 A(9,10,19) 119.584 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 119.8216 calculate D2E/DX2 analytically ! ! A24 A(10,11,12) 120.0345 calculate D2E/DX2 analytically ! ! A25 A(10,11,18) 119.7961 calculate D2E/DX2 analytically ! ! A26 A(12,11,18) 120.1694 calculate D2E/DX2 analytically ! ! A27 A(11,12,13) 119.7472 calculate D2E/DX2 analytically ! ! A28 A(11,12,17) 120.152 calculate D2E/DX2 analytically ! ! A29 A(13,12,17) 120.1006 calculate D2E/DX2 analytically ! ! A30 A(12,13,14) 120.0929 calculate D2E/DX2 analytically ! ! A31 A(12,13,16) 120.0793 calculate D2E/DX2 analytically ! ! A32 A(14,13,16) 119.8272 calculate D2E/DX2 analytically ! ! A33 A(9,14,13) 120.5471 calculate D2E/DX2 analytically ! ! A34 A(9,14,15) 119.5699 calculate D2E/DX2 analytically ! ! A35 A(13,14,15) 119.883 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 80.0785 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,6) -57.503 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) -155.1562 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,6) 67.2624 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,3) -40.9335 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,6) -178.5149 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 107.0046 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,14) -72.0462 calculate D2E/DX2 analytically ! ! D9 D(20,1,9,10) -17.0209 calculate D2E/DX2 analytically ! ! D10 D(20,1,9,14) 163.9283 calculate D2E/DX2 analytically ! ! D11 D(21,1,9,10) -135.8161 calculate D2E/DX2 analytically ! ! D12 D(21,1,9,14) 45.1331 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -149.2456 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,8) 31.9669 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) -4.9933 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,8) 176.2193 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,5) 159.2714 calculate D2E/DX2 analytically ! ! D18 D(3,2,6,5) 8.1438 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 2.2956 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,7) -177.9983 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,5) 177.8764 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,7) -2.4176 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.333 calculate D2E/DX2 analytically ! ! D24 D(7,4,5,6) -179.5639 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,2) -6.9577 calculate D2E/DX2 analytically ! ! D26 D(1,9,10,11) -179.0888 calculate D2E/DX2 analytically ! ! D27 D(1,9,10,19) 1.1289 calculate D2E/DX2 analytically ! ! D28 D(14,9,10,11) -0.0234 calculate D2E/DX2 analytically ! ! D29 D(14,9,10,19) -179.8057 calculate D2E/DX2 analytically ! ! D30 D(1,9,14,13) 178.9877 calculate D2E/DX2 analytically ! ! D31 D(1,9,14,15) -0.9536 calculate D2E/DX2 analytically ! ! D32 D(10,9,14,13) -0.077 calculate D2E/DX2 analytically ! ! D33 D(10,9,14,15) 179.9817 calculate D2E/DX2 analytically ! ! D34 D(9,10,11,12) 0.1069 calculate D2E/DX2 analytically ! ! D35 D(9,10,11,18) -179.8084 calculate D2E/DX2 analytically ! ! D36 D(19,10,11,12) 179.8887 calculate D2E/DX2 analytically ! ! D37 D(19,10,11,18) -0.0267 calculate D2E/DX2 analytically ! ! D38 D(10,11,12,13) -0.0899 calculate D2E/DX2 analytically ! ! D39 D(10,11,12,17) -179.9313 calculate D2E/DX2 analytically ! ! D40 D(18,11,12,13) 179.8252 calculate D2E/DX2 analytically ! ! D41 D(18,11,12,17) -0.0163 calculate D2E/DX2 analytically ! ! D42 D(11,12,13,14) -0.0098 calculate D2E/DX2 analytically ! ! D43 D(11,12,13,16) -179.7412 calculate D2E/DX2 analytically ! ! D44 D(17,12,13,14) 179.8317 calculate D2E/DX2 analytically ! ! D45 D(17,12,13,16) 0.1003 calculate D2E/DX2 analytically ! ! D46 D(12,13,14,9) 0.094 calculate D2E/DX2 analytically ! ! D47 D(12,13,14,15) -179.9649 calculate D2E/DX2 analytically ! ! D48 D(16,13,14,9) 179.8261 calculate D2E/DX2 analytically ! ! D49 D(16,13,14,15) -0.2328 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131752 0.803396 -0.140559 2 7 0 0.362550 0.583753 1.300494 3 6 0 0.898016 -1.169006 2.536195 4 6 0 0.344950 -0.915744 3.609032 5 7 0 -0.707342 0.962121 3.275169 6 7 0 -0.395163 1.108738 2.154219 7 1 0 0.035871 -1.023706 4.626634 8 1 0 1.478644 -1.619645 1.760694 9 6 0 -1.241467 0.381469 -0.624135 10 6 0 -2.204833 1.342655 -0.951960 11 6 0 -3.477951 0.956523 -1.379975 12 6 0 -3.799886 -0.398031 -1.481869 13 6 0 -2.843552 -1.364943 -1.156027 14 6 0 -1.572929 -0.976607 -0.731082 15 1 0 -0.831684 -1.731388 -0.479110 16 1 0 -3.086998 -2.420875 -1.237413 17 1 0 -4.788783 -0.700391 -1.815507 18 1 0 -4.214860 1.713594 -1.634134 19 1 0 -1.957156 2.398894 -0.875574 20 1 0 0.321935 1.855443 -0.382441 21 1 0 0.913607 0.213750 -0.627428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.475854 0.000000 3 C 3.412116 2.210394 0.000000 4 C 4.130415 2.752844 1.233290 0.000000 5 N 3.520862 2.277537 2.768567 2.178340 0.000000 6 N 2.374211 1.256418 2.646948 2.600535 1.172809 7 H 5.106233 3.708618 2.265908 1.068971 2.514425 8 H 3.361548 2.512451 1.068460 2.279713 3.706439 9 C 1.515783 2.513560 4.119350 4.703104 3.978319 10 C 2.531561 3.498705 5.301258 5.692488 4.500656 11 C 3.819628 4.698225 6.245266 6.558213 5.417257 12 C 4.324386 5.102089 6.229728 6.585208 5.834660 13 C 3.819071 4.484529 5.260249 5.751010 5.441886 14 C 2.534376 3.210623 4.100937 4.745372 4.534088 15 H 2.732756 3.154847 3.521391 4.331587 4.622236 16 H 4.686081 5.231457 5.629176 6.126313 6.121341 17 H 5.410960 6.155869 7.176112 7.471762 6.733282 18 H 4.685324 5.553491 7.200175 7.429407 6.080185 19 H 2.729359 3.662110 5.702813 6.033094 4.566730 20 H 1.096120 2.109767 4.242357 4.859204 3.903274 21 H 1.093628 2.038983 3.452646 4.421168 4.291597 6 7 8 9 10 6 N 0.000000 7 H 3.293318 0.000000 8 H 3.333180 3.263487 0.000000 9 C 2.994061 5.583608 4.134110 0.000000 10 C 3.602495 6.460737 5.449928 1.399794 0.000000 11 C 4.692257 7.235164 6.408454 2.429783 1.397542 12 C 5.204193 7.240049 6.314224 2.808707 2.419707 13 C 4.803273 6.468902 5.220489 2.428897 2.789389 14 C 3.749768 5.594245 3.991809 1.402025 2.413931 15 H 3.897600 5.227053 3.219755 2.157109 3.399833 16 H 5.586350 6.789067 5.520480 3.411045 3.876062 17 H 6.191572 8.054998 7.274262 3.895285 3.405370 18 H 5.413645 8.047281 7.419658 3.411118 2.154800 19 H 3.644718 6.779427 5.907900 2.155327 1.087575 20 H 2.739789 5.784648 4.243494 2.162231 2.640429 21 H 3.201788 5.468719 3.063288 2.161593 3.332329 11 12 13 14 15 11 C 0.000000 12 C 1.396009 0.000000 13 C 2.416986 1.398451 0.000000 14 C 2.790549 2.420283 1.394943 0.000000 15 H 3.878035 3.404935 2.154091 1.087487 0.000000 16 H 3.402938 2.158672 1.086684 2.152832 2.477268 17 H 2.157159 1.086579 2.158812 3.404995 4.302039 18 H 1.086640 2.157394 3.403890 3.877175 4.964661 19 H 2.155846 3.403826 3.876960 3.400369 4.299197 20 H 4.030170 4.824551 4.581444 3.425283 3.769024 21 H 4.517059 4.829219 4.109493 2.758723 2.617556 16 17 18 19 20 16 H 0.000000 17 H 2.488037 0.000000 18 H 4.303870 2.487892 0.000000 19 H 4.963632 4.301994 2.478361 0.000000 20 H 5.535223 5.891130 4.708436 2.394322 0.000000 21 H 4.828889 5.896138 5.437294 3.616312 1.762172 21 21 H 0.000000 Stoichiometry C9H9N3 Framework group C1[X(C9H9N3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.295164 0.785583 -1.404185 2 7 0 1.564769 0.550208 -0.689449 3 6 0 2.899747 -1.192570 -0.431767 4 6 0 3.379820 -0.995456 0.687018 5 7 0 2.417633 0.822287 1.404774 6 7 0 1.739950 1.010758 0.466315 7 1 0 3.978318 -1.143009 1.560360 8 1 0 2.672312 -1.591206 -1.396634 9 6 0 -0.935417 0.292020 -0.669568 10 6 0 -1.817092 1.200163 -0.071782 11 6 0 -2.942299 0.747184 0.622367 12 6 0 -3.194663 -0.621858 0.726666 13 6 0 -2.318829 -1.536098 0.132740 14 6 0 -1.197625 -1.081004 -0.561275 15 1 0 -0.519114 -1.794936 -1.022308 16 1 0 -2.512348 -2.602830 0.206992 17 1 0 -4.069531 -0.976113 1.264963 18 1 0 -3.619831 1.463707 1.078801 19 1 0 -1.624803 2.267561 -0.152440 20 1 0 0.204092 1.851978 -1.640800 21 1 0 0.421604 0.254303 -2.351696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8867522 0.5469186 0.5154829 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 372 primitive gaussians, 198 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 616.1487152200 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/557219/Gau-24417.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. Inv3: Mode=1 IEnd= 9991875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1822. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1805 572. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1822. Iteration 1 A^-1*A deviation from orthogonality is 6.48D-13 for 1624 1599. Error on total polarization charges = 0.00818 SCF Done: E(RB3LYP) = -512.451385040 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 198 NBasis= 198 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 198 NOA= 42 NOB= 42 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=206374268. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 9.93D-15 1.52D-09 XBig12= 1.40D+02 4.63D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 9.93D-15 1.52D-09 XBig12= 6.64D+01 1.81D+00. 63 vectors produced by pass 2 Test12= 9.93D-15 1.52D-09 XBig12= 5.09D-01 9.78D-02. 63 vectors produced by pass 3 Test12= 9.93D-15 1.52D-09 XBig12= 1.38D-03 3.92D-03. 63 vectors produced by pass 4 Test12= 9.93D-15 1.52D-09 XBig12= 1.59D-06 1.31D-04. 48 vectors produced by pass 5 Test12= 9.93D-15 1.52D-09 XBig12= 1.61D-09 4.22D-06. 8 vectors produced by pass 6 Test12= 9.93D-15 1.52D-09 XBig12= 1.40D-12 1.53D-07. 3 vectors produced by pass 7 Test12= 9.93D-15 1.52D-09 XBig12= 1.36D-15 4.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 374 with 66 vectors. Isotropic polarizability for W= 0.000000 141.57 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.46779 -14.39707 -14.38903 -10.23525 -10.20877 Alpha occ. eigenvalues -- -10.20198 -10.19837 -10.19388 -10.19356 -10.19319 Alpha occ. eigenvalues -- -10.19295 -10.19257 -1.11215 -0.93886 -0.85764 Alpha occ. eigenvalues -- -0.77872 -0.75416 -0.74699 -0.70968 -0.60939 Alpha occ. eigenvalues -- -0.60002 -0.56860 -0.54223 -0.51417 -0.50440 Alpha occ. eigenvalues -- -0.48867 -0.48123 -0.46506 -0.45493 -0.43494 Alpha occ. eigenvalues -- -0.42190 -0.41471 -0.39954 -0.36636 -0.35299 Alpha occ. eigenvalues -- -0.34371 -0.30518 -0.28696 -0.26858 -0.25642 Alpha occ. eigenvalues -- -0.25297 -0.24380 Alpha virt. eigenvalues -- -0.05192 -0.01095 -0.00664 0.00754 0.04118 Alpha virt. eigenvalues -- 0.05377 0.09357 0.11463 0.13174 0.14651 Alpha virt. eigenvalues -- 0.15762 0.16484 0.16681 0.17136 0.19501 Alpha virt. eigenvalues -- 0.19633 0.21354 0.24390 0.30406 0.31626 Alpha virt. eigenvalues -- 0.31978 0.33907 0.35548 0.40955 0.44311 Alpha virt. eigenvalues -- 0.45053 0.46700 0.49146 0.51468 0.52271 Alpha virt. eigenvalues -- 0.53076 0.54309 0.55015 0.56019 0.57105 Alpha virt. eigenvalues -- 0.59027 0.59255 0.60267 0.60744 0.61740 Alpha virt. eigenvalues -- 0.62004 0.63519 0.64346 0.65250 0.66656 Alpha virt. eigenvalues -- 0.69631 0.70342 0.72225 0.73783 0.74963 Alpha virt. eigenvalues -- 0.77290 0.78581 0.80750 0.81691 0.83361 Alpha virt. eigenvalues -- 0.83513 0.84331 0.84646 0.85987 0.87051 Alpha virt. eigenvalues -- 0.88236 0.91246 0.92701 0.94216 0.95377 Alpha virt. eigenvalues -- 0.96758 0.99009 0.99581 1.05554 1.07274 Alpha virt. eigenvalues -- 1.10707 1.12532 1.14722 1.16152 1.16945 Alpha virt. eigenvalues -- 1.20264 1.24883 1.25930 1.28461 1.35172 Alpha virt. eigenvalues -- 1.38874 1.40709 1.42316 1.44008 1.45252 Alpha virt. eigenvalues -- 1.47769 1.48358 1.49145 1.49948 1.50903 Alpha virt. eigenvalues -- 1.52025 1.56355 1.59114 1.60314 1.67403 Alpha virt. eigenvalues -- 1.71430 1.73653 1.76765 1.79405 1.80770 Alpha virt. eigenvalues -- 1.81577 1.83939 1.89036 1.91338 1.94286 Alpha virt. eigenvalues -- 1.94634 1.96615 1.97884 2.00638 2.04393 Alpha virt. eigenvalues -- 2.05523 2.10284 2.13687 2.14194 2.16656 Alpha virt. eigenvalues -- 2.19949 2.22464 2.26733 2.27810 2.29474 Alpha virt. eigenvalues -- 2.30776 2.33446 2.38244 2.40009 2.45608 Alpha virt. eigenvalues -- 2.46180 2.48734 2.57478 2.58029 2.58849 Alpha virt. eigenvalues -- 2.63401 2.65263 2.70738 2.72223 2.73452 Alpha virt. eigenvalues -- 2.75371 2.76941 2.77406 2.86649 2.93572 Alpha virt. eigenvalues -- 3.05027 3.09754 3.10775 3.40309 3.56354 Alpha virt. eigenvalues -- 3.78633 4.03767 4.08666 4.11425 4.14458 Alpha virt. eigenvalues -- 4.15244 4.31931 4.34161 4.35947 4.43162 Alpha virt. eigenvalues -- 4.69864 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092768 0.228341 -0.003723 0.001463 0.004711 -0.035480 2 N 0.228341 7.034694 0.062632 -0.030504 -0.118673 0.256846 3 C -0.003723 0.062632 4.907469 0.862747 -0.012258 -0.031936 4 C 0.001463 -0.030504 0.862747 5.036879 0.069737 -0.029565 5 N 0.004711 -0.118673 -0.012258 0.069737 6.824648 0.473756 6 N -0.035480 0.256846 -0.031936 -0.029565 0.473756 6.144011 7 H -0.000026 0.001293 -0.034603 0.370050 -0.011635 0.000479 8 H 0.000905 -0.019348 0.369458 -0.041098 0.001240 0.001040 9 C 0.336676 -0.061082 -0.000346 -0.000012 0.000651 -0.006313 10 C -0.046479 -0.003288 0.000002 0.000005 0.000053 0.003230 11 C 0.005947 -0.000053 -0.000000 -0.000000 0.000002 -0.000080 12 C 0.000334 0.000014 0.000001 0.000000 -0.000000 0.000004 13 C 0.005495 0.000009 0.000007 -0.000001 0.000001 -0.000036 14 C -0.060112 0.002860 0.000378 -0.000027 -0.000135 -0.000687 15 H -0.008114 0.001472 0.001151 0.000024 -0.000025 0.000119 16 H -0.000165 0.000002 -0.000000 -0.000000 -0.000000 0.000000 17 H 0.000007 0.000000 0.000000 0.000000 0.000000 -0.000000 18 H -0.000161 0.000001 -0.000000 -0.000000 -0.000000 0.000000 19 H -0.009022 0.000077 0.000001 0.000000 -0.000011 0.000185 20 H 0.355013 -0.029346 0.000506 -0.000015 -0.000130 -0.007157 21 H 0.371958 -0.045416 -0.000314 -0.000014 -0.000097 0.006104 7 8 9 10 11 12 1 C -0.000026 0.000905 0.336676 -0.046479 0.005947 0.000334 2 N 0.001293 -0.019348 -0.061082 -0.003288 -0.000053 0.000014 3 C -0.034603 0.369458 -0.000346 0.000002 -0.000000 0.000001 4 C 0.370050 -0.041098 -0.000012 0.000005 -0.000000 0.000000 5 N -0.011635 0.001240 0.000651 0.000053 0.000002 -0.000000 6 N 0.000479 0.001040 -0.006313 0.003230 -0.000080 0.000004 7 H 0.464311 0.001129 0.000001 -0.000000 0.000000 -0.000000 8 H 0.001129 0.474282 0.000023 0.000004 -0.000000 0.000000 9 C 0.000001 0.000023 4.719624 0.546506 -0.024038 -0.034708 10 C -0.000000 0.000004 0.546506 4.972366 0.521892 -0.037608 11 C 0.000000 -0.000000 -0.024038 0.521892 4.883498 0.548177 12 C -0.000000 0.000000 -0.034708 -0.037608 0.548177 4.873104 13 C -0.000000 -0.000001 -0.021311 -0.044438 -0.028730 0.542777 14 C 0.000001 -0.000130 0.534226 -0.047022 -0.044507 -0.037309 15 H 0.000000 0.000380 -0.045787 0.005621 0.000319 0.004601 16 H 0.000000 -0.000000 0.003633 0.000748 0.004458 -0.041679 17 H 0.000000 -0.000000 0.000636 0.004594 -0.041883 0.362558 18 H -0.000000 0.000000 0.003778 -0.038716 0.360802 -0.041891 19 H 0.000000 -0.000000 -0.042840 0.357294 -0.042799 0.004595 20 H 0.000001 -0.000092 -0.035515 -0.005670 0.000117 -0.000002 21 H -0.000001 0.001194 -0.030163 0.003593 -0.000196 0.000014 13 14 15 16 17 18 1 C 0.005495 -0.060112 -0.008114 -0.000165 0.000007 -0.000161 2 N 0.000009 0.002860 0.001472 0.000002 0.000000 0.000001 3 C 0.000007 0.000378 0.001151 -0.000000 0.000000 -0.000000 4 C -0.000001 -0.000027 0.000024 -0.000000 0.000000 -0.000000 5 N 0.000001 -0.000135 -0.000025 -0.000000 0.000000 -0.000000 6 N -0.000036 -0.000687 0.000119 0.000000 -0.000000 0.000000 7 H -0.000000 0.000001 0.000000 0.000000 0.000000 -0.000000 8 H -0.000001 -0.000130 0.000380 -0.000000 -0.000000 0.000000 9 C -0.021311 0.534226 -0.045787 0.003633 0.000636 0.003778 10 C -0.044438 -0.047022 0.005621 0.000748 0.004594 -0.038716 11 C -0.028730 -0.044507 0.000319 0.004458 -0.041883 0.360802 12 C 0.542777 -0.037309 0.004601 -0.041679 0.362558 -0.041891 13 C 4.881085 0.527620 -0.042096 0.361031 -0.041830 0.004449 14 C 0.527620 4.979170 0.359106 -0.039046 0.004576 0.000730 15 H -0.042096 0.359106 0.576841 -0.005154 -0.000165 0.000016 16 H 0.361031 -0.039046 -0.005154 0.571841 -0.005168 -0.000171 17 H -0.041830 0.004576 -0.000165 -0.005168 0.573013 -0.005237 18 H 0.004449 0.000730 0.000016 -0.000171 -0.005237 0.571954 19 H 0.000299 0.005901 -0.000160 0.000016 -0.000165 -0.005146 20 H -0.000148 0.005424 0.000110 0.000003 -0.000000 -0.000005 21 H 0.000026 -0.006144 0.003072 -0.000003 -0.000000 0.000003 19 20 21 1 C -0.009022 0.355013 0.371958 2 N 0.000077 -0.029346 -0.045416 3 C 0.000001 0.000506 -0.000314 4 C 0.000000 -0.000015 -0.000014 5 N -0.000011 -0.000130 -0.000097 6 N 0.000185 -0.007157 0.006104 7 H 0.000000 0.000001 -0.000001 8 H -0.000000 -0.000092 0.001194 9 C -0.042840 -0.035515 -0.030163 10 C 0.357294 -0.005670 0.003593 11 C -0.042799 0.000117 -0.000196 12 C 0.004595 -0.000002 0.000014 13 C 0.000299 -0.000148 0.000026 14 C 0.005901 0.005424 -0.006144 15 H -0.000160 0.000110 0.003072 16 H 0.000016 0.000003 -0.000003 17 H -0.000165 -0.000000 -0.000000 18 H -0.005146 -0.000005 0.000003 19 H 0.576718 0.006571 0.000069 20 H 0.006571 0.556992 -0.031386 21 H 0.000069 -0.031386 0.538465 Mulliken charges: 1 1 C -0.240335 2 N -0.280530 3 C -0.121172 4 C -0.239669 5 N -0.231835 6 N 0.225479 7 H 0.209000 8 H 0.211015 9 C 0.156363 10 C -0.192687 11 C -0.142927 12 C -0.142981 13 C -0.144207 14 C -0.184875 15 H 0.148668 16 H 0.149656 17 H 0.149064 18 H 0.149593 19 H 0.148415 20 H 0.184730 21 H 0.189234 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.133630 2 N -0.280530 3 C 0.089843 4 C -0.030669 5 N -0.231835 6 N 0.225479 9 C 0.156363 10 C -0.044271 11 C 0.006666 12 C 0.006083 13 C 0.005449 14 C -0.036207 APT charges: 1 1 C 0.672196 2 N -0.400416 3 C -0.025346 4 C -0.327793 5 N -0.170449 6 N 0.027817 7 H 0.225812 8 H 0.198935 9 C -0.055494 10 C -0.047182 11 C -0.007152 12 C -0.023548 13 C -0.013994 14 C -0.045825 15 H 0.029045 16 H 0.017453 17 H 0.019899 18 H 0.017732 19 H 0.022623 20 H -0.089166 21 H -0.025147 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.557882 2 N -0.400416 3 C 0.173589 4 C -0.101981 5 N -0.170449 6 N 0.027817 9 C -0.055494 10 C -0.024559 11 C 0.010580 12 C -0.003649 13 C 0.003459 14 C -0.016780 Electronic spatial extent (au): = 2272.6547 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0436 Y= -0.8303 Z= -2.2175 Tot= 3.1278 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.0551 YY= -63.3090 ZZ= -67.3912 XY= -3.9952 XZ= -5.0307 YZ= -0.9239 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4700 YY= 3.2761 ZZ= -0.8061 XY= -3.9952 XZ= -5.0307 YZ= -0.9239 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.2460 YYY= 3.9272 ZZZ= -11.0854 XYY= -8.4003 XXY= -13.2504 XXZ= 20.1935 XZZ= 7.7491 YZZ= -5.8112 YYZ= -5.2413 XYZ= -3.3513 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2160.5417 YYYY= -484.6893 ZZZZ= -350.0480 XXXY= -29.2690 XXXZ= -15.8336 YYYX= 13.6447 YYYZ= 1.9576 ZZZX= -10.2855 ZZZY= -4.7763 XXYY= -436.0160 XXZZ= -408.9805 YYZZ= -139.7030 XXYZ= -20.6179 YYXZ= -14.5032 ZZXY= -25.3481 N-N= 6.161487152200D+02 E-N=-2.421688468598D+03 KE= 5.074614412259D+02 Exact polarizability: 154.825 -14.560 150.086 -9.179 9.456 119.802 Approx polarizability: 178.112 -18.199 194.061 -0.615 21.022 189.739 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -441.8320 -0.0006 -0.0003 0.0007 0.7032 5.7473 Low frequencies --- 9.3133 18.6615 33.1529 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 51.0804431 42.7353404 30.6302836 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 -- -441.8320 18.4557 33.1514 Red. masses -- 9.4219 4.4202 5.3704 Frc consts -- 1.0837 0.0009 0.0035 IR Inten -- 124.6962 0.4749 0.1744 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.10 0.01 -0.00 0.04 0.06 -0.02 -0.10 0.05 2 7 0.10 -0.23 0.07 -0.01 -0.00 0.05 -0.05 -0.14 0.08 3 6 -0.28 0.34 -0.02 0.11 0.06 -0.14 0.24 0.05 0.01 4 6 -0.25 0.40 0.07 0.11 -0.01 -0.13 0.30 0.17 -0.04 5 7 0.23 -0.36 -0.13 0.01 -0.14 0.05 0.12 0.04 -0.02 6 7 -0.04 0.11 0.04 -0.01 -0.09 0.08 0.01 -0.06 0.03 7 1 0.10 -0.29 -0.27 0.14 -0.06 -0.15 0.40 0.29 -0.09 8 1 0.16 -0.14 0.06 0.12 0.13 -0.17 0.20 -0.01 0.04 9 6 0.03 -0.02 -0.00 -0.02 0.03 0.04 -0.06 -0.05 0.02 10 6 0.02 -0.01 -0.01 -0.14 0.04 -0.15 0.01 -0.01 0.07 11 6 0.01 0.00 -0.01 -0.16 0.04 -0.19 -0.03 0.05 0.03 12 6 0.00 0.01 -0.00 -0.06 0.03 -0.03 -0.15 0.06 -0.06 13 6 -0.00 -0.00 -0.00 0.07 0.02 0.16 -0.22 0.02 -0.11 14 6 -0.00 -0.01 0.00 0.09 0.02 0.20 -0.17 -0.03 -0.07 15 1 -0.00 -0.02 0.01 0.18 0.02 0.35 -0.23 -0.06 -0.10 16 1 -0.01 -0.00 0.00 0.15 0.02 0.29 -0.31 0.04 -0.17 17 1 0.00 0.01 0.00 -0.07 0.03 -0.06 -0.19 0.10 -0.09 18 1 0.02 0.01 -0.02 -0.25 0.04 -0.34 0.02 0.08 0.07 19 1 0.03 -0.01 -0.00 -0.21 0.04 -0.27 0.10 -0.02 0.13 20 1 0.21 -0.07 0.08 0.00 0.04 0.09 0.03 -0.10 0.03 21 1 0.04 -0.06 -0.01 -0.01 0.07 0.04 -0.02 -0.12 0.06 4 5 6 A A A Frequencies -- 51.3509 129.1487 175.4066 Red. masses -- 5.7504 4.7459 4.9567 Frc consts -- 0.0089 0.0466 0.0899 IR Inten -- 0.6767 6.8491 6.0159 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.12 0.05 -0.15 0.04 -0.05 0.06 -0.00 2 7 -0.01 -0.03 0.04 0.13 0.17 -0.02 0.08 0.05 -0.21 3 6 -0.17 -0.17 0.10 -0.10 0.12 -0.14 0.24 -0.02 0.05 4 6 0.00 -0.06 0.01 -0.07 -0.09 -0.11 -0.09 0.06 0.18 5 7 0.33 0.15 -0.12 -0.01 0.10 0.07 -0.05 -0.16 -0.13 6 7 0.21 0.11 -0.05 0.06 0.11 0.02 0.02 -0.03 -0.17 7 1 0.10 -0.01 -0.05 -0.13 -0.20 -0.09 -0.27 0.00 0.30 8 1 -0.35 -0.27 0.18 -0.09 0.22 -0.18 0.49 0.01 -0.02 9 6 -0.03 0.05 0.08 0.10 -0.13 0.13 0.03 0.04 0.15 10 6 -0.12 -0.01 0.03 0.12 -0.07 0.07 0.00 0.01 0.16 11 6 -0.15 -0.07 -0.07 0.01 0.02 -0.05 -0.07 -0.02 0.03 12 6 -0.10 -0.09 -0.12 -0.14 0.04 -0.12 -0.11 -0.02 -0.10 13 6 -0.00 -0.04 -0.05 -0.13 -0.02 -0.01 -0.03 0.01 -0.02 14 6 0.03 0.03 0.05 -0.01 -0.11 0.12 0.04 0.03 0.12 15 1 0.10 0.07 0.09 -0.03 -0.17 0.18 0.08 0.05 0.15 16 1 0.05 -0.05 -0.08 -0.23 -0.01 -0.04 -0.03 0.00 -0.08 17 1 -0.13 -0.14 -0.20 -0.24 0.11 -0.25 -0.19 -0.04 -0.24 18 1 -0.23 -0.11 -0.12 0.02 0.08 -0.12 -0.11 -0.03 -0.00 19 1 -0.17 0.00 0.06 0.20 -0.08 0.08 0.00 0.02 0.21 20 1 -0.00 0.14 0.27 -0.09 -0.20 -0.17 -0.09 0.07 0.05 21 1 -0.08 0.23 0.05 0.08 -0.31 0.14 -0.22 0.10 -0.05 7 8 9 A A A Frequencies -- 242.9905 291.5751 344.1138 Red. masses -- 3.4489 5.1426 2.2838 Frc consts -- 0.1200 0.2576 0.1593 IR Inten -- 0.6509 5.5010 3.3522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.02 -0.02 0.09 0.01 -0.04 0.16 0.06 2 7 0.02 0.06 0.03 0.11 0.33 -0.10 -0.09 -0.05 0.02 3 6 0.17 0.11 -0.06 -0.07 -0.14 0.13 0.02 -0.00 -0.03 4 6 -0.12 -0.14 0.11 0.12 0.14 -0.01 -0.05 0.02 -0.00 5 7 0.15 0.01 -0.01 0.02 -0.23 0.02 0.00 0.03 -0.03 6 7 0.11 0.06 0.02 0.06 0.02 0.04 -0.04 -0.01 -0.01 7 1 -0.36 -0.34 0.24 0.29 0.28 -0.10 -0.08 0.02 0.02 8 1 0.40 0.31 -0.19 -0.30 -0.27 0.24 0.04 0.03 -0.04 9 6 -0.07 -0.04 -0.08 -0.00 -0.10 -0.04 0.03 -0.11 -0.04 10 6 -0.09 -0.03 -0.11 -0.02 -0.07 -0.10 0.11 -0.07 -0.02 11 6 -0.03 -0.01 0.00 -0.00 0.01 -0.02 0.08 0.04 -0.02 12 6 0.02 -0.00 0.13 -0.01 0.02 0.10 -0.01 0.06 -0.04 13 6 -0.06 -0.01 0.02 -0.09 -0.01 0.03 -0.02 -0.01 0.03 14 6 -0.12 -0.03 -0.09 -0.10 -0.09 -0.06 0.03 -0.12 0.03 15 1 -0.17 -0.06 -0.13 -0.17 -0.15 -0.08 0.02 -0.17 0.10 16 1 -0.06 -0.01 0.06 -0.14 -0.00 0.06 -0.09 0.01 0.09 17 1 0.10 0.01 0.27 0.04 0.06 0.21 -0.05 0.12 -0.07 18 1 0.00 0.01 0.02 0.04 0.06 -0.04 0.14 0.10 -0.03 19 1 -0.11 -0.03 -0.16 -0.01 -0.08 -0.17 0.20 -0.09 -0.04 20 1 -0.04 0.01 0.05 -0.23 0.08 0.06 -0.11 0.26 0.53 21 1 0.07 0.04 0.01 0.07 0.17 -0.02 -0.03 0.57 -0.17 10 11 12 A A A Frequencies -- 390.5374 416.6332 451.3541 Red. masses -- 4.6705 2.9713 5.3770 Frc consts -- 0.4197 0.3039 0.6454 IR Inten -- 2.1250 0.3434 3.0959 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.06 0.11 -0.01 -0.00 -0.00 -0.06 0.05 -0.10 2 7 0.24 -0.19 -0.09 -0.02 0.01 0.01 -0.02 0.01 -0.07 3 6 -0.07 0.09 -0.01 0.01 -0.01 -0.00 -0.15 0.33 0.19 4 6 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.27 -0.27 0.11 5 7 -0.21 0.08 0.09 0.01 -0.00 -0.01 0.01 -0.07 -0.07 6 7 0.10 -0.01 -0.14 -0.01 -0.00 0.01 -0.01 -0.02 -0.05 7 1 0.14 -0.02 -0.10 -0.01 0.00 0.01 0.32 -0.37 0.07 8 1 0.01 -0.03 0.02 -0.00 0.00 -0.00 -0.19 0.39 0.18 9 6 0.06 0.01 0.07 -0.01 -0.01 -0.01 -0.05 -0.00 -0.10 10 6 -0.07 -0.03 -0.03 0.12 -0.01 0.18 0.01 -0.02 0.03 11 6 -0.09 -0.02 -0.04 -0.10 0.01 -0.17 0.02 -0.01 0.05 12 6 -0.00 -0.03 0.14 -0.00 0.00 -0.01 -0.07 0.00 -0.06 13 6 -0.06 0.01 0.00 0.12 -0.01 0.18 0.01 0.00 0.05 14 6 -0.09 0.02 -0.06 -0.11 0.00 -0.17 0.01 -0.01 0.03 15 1 -0.17 -0.01 -0.14 -0.23 0.01 -0.38 0.04 -0.03 0.11 16 1 -0.05 0.01 -0.04 0.24 -0.02 0.39 0.06 -0.00 0.13 17 1 0.08 -0.04 0.26 -0.01 0.01 -0.03 -0.11 0.01 -0.13 18 1 -0.12 -0.00 -0.12 -0.23 0.02 -0.38 0.08 0.00 0.11 19 1 -0.12 -0.02 -0.04 0.26 -0.02 0.39 0.05 -0.02 0.10 20 1 0.22 0.15 0.51 -0.01 -0.01 -0.02 -0.05 0.07 0.01 21 1 -0.06 0.39 -0.09 -0.01 -0.02 0.01 -0.04 0.14 -0.15 13 14 15 A A A Frequencies -- 491.8542 568.8571 606.7806 Red. masses -- 4.0866 7.7350 5.7543 Frc consts -- 0.5825 1.4747 1.2483 IR Inten -- 4.6017 2.3990 60.9027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.06 0.13 -0.20 -0.09 0.11 0.09 0.09 -0.14 2 7 -0.08 0.03 -0.03 -0.11 -0.08 0.07 -0.19 -0.06 0.12 3 6 -0.03 0.08 0.05 0.03 -0.01 -0.01 0.07 -0.07 -0.01 4 6 0.05 -0.06 0.03 0.02 -0.00 -0.01 0.06 -0.10 0.01 5 7 0.03 -0.01 -0.09 -0.19 -0.18 0.15 -0.08 -0.13 -0.05 6 7 -0.08 -0.05 -0.01 0.35 0.30 -0.15 -0.02 0.33 -0.03 7 1 0.01 -0.06 0.06 0.24 0.20 -0.13 0.29 -0.08 -0.14 8 1 -0.05 0.12 0.04 0.14 0.04 -0.06 0.02 0.02 -0.03 9 6 0.07 -0.05 0.28 -0.19 -0.05 -0.00 0.19 0.03 0.04 10 6 0.01 0.07 -0.03 -0.03 0.10 -0.01 0.09 -0.10 0.04 11 6 -0.02 0.08 -0.13 0.05 0.11 0.05 -0.02 -0.09 -0.11 12 6 0.22 0.05 0.07 0.12 0.07 -0.16 -0.05 -0.05 0.19 13 6 0.01 -0.03 -0.14 0.09 -0.08 0.00 -0.10 0.06 -0.04 14 6 0.04 -0.05 -0.05 0.02 -0.09 -0.05 0.01 0.06 0.08 15 1 -0.03 0.04 -0.29 0.17 0.03 -0.01 -0.17 -0.04 -0.04 16 1 -0.20 0.00 -0.31 0.05 -0.06 0.20 -0.15 0.05 -0.34 17 1 0.28 0.05 0.17 0.11 0.07 -0.18 -0.08 -0.03 0.17 18 1 -0.19 0.03 -0.31 0.04 -0.01 0.21 -0.09 0.02 -0.39 19 1 -0.01 0.05 -0.28 0.15 0.07 -0.01 -0.11 -0.07 -0.06 20 1 -0.21 -0.07 0.07 -0.19 -0.11 0.05 0.09 0.07 -0.27 21 1 -0.27 -0.11 0.14 -0.17 -0.14 0.14 0.13 -0.04 -0.07 16 17 18 A A A Frequencies -- 633.9702 644.7045 662.3980 Red. masses -- 6.3094 1.5335 2.3363 Frc consts -- 1.4941 0.3755 0.6040 IR Inten -- 0.6106 9.9924 156.3507 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.00 -0.00 0.01 -0.04 0.04 -0.09 2 7 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.08 -0.01 0.02 3 6 0.00 -0.01 -0.00 -0.10 -0.10 0.06 -0.09 0.08 0.02 4 6 0.00 -0.00 -0.00 0.12 0.07 -0.06 -0.01 0.04 -0.04 5 7 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.02 -0.02 0.08 6 7 -0.00 0.01 0.00 -0.02 0.04 0.00 0.17 -0.14 -0.03 7 1 0.01 -0.04 -0.01 -0.45 -0.46 0.24 -0.43 0.68 0.34 8 1 0.03 -0.01 -0.01 0.55 0.32 -0.27 0.16 0.12 -0.06 9 6 0.04 -0.13 -0.03 -0.00 0.00 0.00 0.04 0.01 -0.01 10 6 -0.14 -0.27 0.08 -0.00 0.01 -0.00 0.04 -0.03 0.02 11 6 -0.27 0.14 0.17 0.00 0.00 0.00 -0.01 -0.03 -0.04 12 6 -0.04 0.13 0.04 0.00 0.00 -0.01 -0.01 -0.01 0.06 13 6 0.14 0.31 -0.08 0.00 -0.00 0.00 -0.03 0.03 -0.02 14 6 0.25 -0.11 -0.15 -0.00 -0.00 -0.00 0.02 0.01 0.04 15 1 0.14 -0.23 -0.12 0.01 0.00 0.01 -0.04 -0.02 -0.01 16 1 -0.00 0.34 -0.01 0.01 -0.00 0.01 -0.07 0.02 -0.14 17 1 0.07 -0.27 -0.06 0.00 0.00 0.00 -0.03 -0.00 0.03 18 1 -0.18 0.27 0.10 0.00 -0.00 0.01 -0.04 0.02 -0.16 19 1 -0.02 -0.30 -0.01 0.00 0.00 0.00 -0.02 -0.03 -0.02 20 1 -0.01 -0.05 -0.09 0.00 -0.00 0.02 -0.03 0.02 -0.17 21 1 0.03 -0.10 0.02 0.00 0.01 0.00 0.01 -0.05 -0.03 19 20 21 A A A Frequencies -- 695.2173 714.6770 737.8681 Red. masses -- 1.5964 1.8247 1.1391 Frc consts -- 0.4546 0.5491 0.3654 IR Inten -- 81.0855 54.9202 77.3484 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.07 0.01 -0.01 0.00 -0.00 0.00 -0.00 2 7 0.02 0.01 0.01 0.02 0.01 -0.01 0.01 0.01 -0.01 3 6 -0.04 0.03 -0.02 -0.00 0.00 -0.00 -0.05 -0.04 0.03 4 6 0.04 -0.11 -0.03 0.00 -0.01 -0.00 -0.05 -0.03 0.03 5 7 0.00 -0.03 -0.07 0.00 0.00 -0.01 0.01 0.02 -0.00 6 7 -0.08 0.08 0.02 -0.02 0.01 0.01 -0.01 -0.02 0.01 7 1 -0.21 0.70 0.26 0.01 0.04 0.00 0.56 0.27 -0.33 8 1 0.40 -0.38 0.04 0.08 -0.09 0.01 0.51 0.39 -0.28 9 6 0.01 -0.00 0.02 -0.08 -0.00 -0.09 0.00 0.00 -0.00 10 6 -0.02 0.01 -0.03 0.03 0.02 0.07 0.00 -0.00 -0.00 11 6 0.01 0.00 0.03 -0.09 0.02 -0.11 0.00 -0.00 -0.00 12 6 -0.02 0.00 -0.03 0.06 0.00 0.05 -0.00 -0.00 0.00 13 6 0.02 -0.00 0.02 -0.07 -0.01 -0.12 0.00 0.00 0.00 14 6 -0.02 0.00 -0.03 0.04 -0.02 0.06 -0.00 0.00 -0.00 15 1 0.00 0.01 -0.00 0.29 -0.02 0.42 -0.00 0.00 0.00 16 1 0.06 -0.00 0.09 0.09 -0.02 0.17 0.00 0.00 -0.00 17 1 0.00 -0.00 -0.01 0.32 -0.02 0.46 -0.01 -0.00 -0.00 18 1 0.05 -0.01 0.09 0.07 -0.01 0.18 0.00 0.00 -0.01 19 1 -0.00 0.00 -0.00 0.27 -0.00 0.43 -0.01 -0.00 -0.01 20 1 0.05 -0.02 0.08 0.01 -0.01 0.03 -0.01 0.00 -0.00 21 1 0.04 0.01 0.05 0.03 0.03 -0.01 -0.00 0.00 -0.00 22 23 24 A A A Frequencies -- 757.2090 795.2891 826.8052 Red. masses -- 1.7229 1.4570 3.5362 Frc consts -- 0.5820 0.5430 1.4243 IR Inten -- 43.2272 11.1961 6.1118 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.09 0.11 -0.01 0.03 -0.10 -0.15 0.22 2 7 -0.06 0.00 0.01 0.02 -0.01 0.01 0.02 0.03 -0.03 3 6 0.01 -0.01 0.02 0.02 -0.03 0.01 0.00 -0.00 0.00 4 6 -0.01 0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 5 7 -0.01 -0.02 -0.04 -0.00 -0.03 -0.06 -0.02 -0.01 -0.03 6 7 0.02 -0.02 -0.04 -0.03 0.02 -0.01 -0.01 0.00 -0.02 7 1 -0.06 0.09 0.05 -0.14 0.33 0.14 -0.01 -0.01 0.01 8 1 -0.33 0.45 -0.08 -0.47 0.65 -0.14 -0.04 0.01 0.00 9 6 0.09 0.01 0.07 -0.05 -0.00 -0.05 -0.10 0.01 -0.17 10 6 -0.00 -0.04 -0.08 -0.01 0.03 0.04 0.08 -0.07 -0.01 11 6 0.04 -0.05 -0.03 -0.04 0.04 0.03 0.10 -0.10 -0.06 12 6 -0.09 -0.01 -0.04 0.05 0.01 0.01 -0.03 -0.04 0.12 13 6 0.01 0.06 -0.00 -0.01 -0.05 0.00 0.04 0.17 -0.02 14 6 -0.03 0.05 -0.06 0.01 -0.04 0.02 0.03 0.14 0.03 15 1 0.06 0.01 0.14 0.00 -0.02 -0.02 0.04 0.12 0.10 16 1 0.30 0.03 0.31 -0.15 -0.03 -0.11 0.04 0.15 -0.41 17 1 0.16 -0.03 0.34 -0.06 0.01 -0.18 -0.30 -0.04 -0.32 18 1 0.32 0.01 0.31 -0.17 -0.01 -0.09 0.02 0.03 -0.41 19 1 0.09 -0.05 0.13 -0.01 0.03 0.00 0.07 -0.07 0.07 20 1 -0.01 -0.04 -0.03 0.12 -0.00 0.05 -0.16 -0.13 0.33 21 1 -0.04 -0.11 0.13 0.13 0.04 0.01 -0.10 -0.00 0.14 25 26 27 A A A Frequencies -- 863.1664 904.6546 938.6175 Red. masses -- 1.2484 2.5168 1.6000 Frc consts -- 0.5480 1.2135 0.8305 IR Inten -- 0.0059 6.2833 2.5403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.18 0.07 0.15 0.06 -0.03 0.07 2 7 0.00 -0.00 0.00 -0.15 0.07 0.02 -0.05 0.04 0.01 3 6 0.00 -0.00 -0.00 -0.02 0.04 0.01 -0.01 0.01 0.00 4 6 0.00 0.00 -0.00 -0.01 0.02 0.01 -0.00 0.01 0.00 5 7 0.00 -0.00 0.00 -0.05 0.01 -0.06 -0.02 0.00 -0.03 6 7 -0.00 0.00 0.00 0.05 -0.09 -0.10 0.02 -0.03 -0.04 7 1 -0.00 0.00 0.00 0.12 -0.27 -0.13 0.03 -0.07 -0.04 8 1 -0.01 0.00 0.00 0.24 -0.29 0.08 0.07 -0.07 0.02 9 6 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.04 -0.00 -0.07 10 6 0.04 -0.00 0.06 -0.03 -0.00 -0.03 0.05 0.00 0.08 11 6 0.04 -0.00 0.06 -0.01 0.02 0.02 -0.01 0.00 0.00 12 6 0.00 -0.00 0.00 0.04 0.01 0.04 -0.05 -0.00 -0.08 13 6 -0.04 0.00 -0.06 -0.01 -0.05 0.02 -0.00 0.00 -0.01 14 6 -0.04 0.00 -0.07 -0.01 -0.04 -0.04 0.05 0.00 0.08 15 1 0.28 -0.02 0.44 0.14 -0.06 0.22 -0.29 0.02 -0.45 16 1 0.25 -0.02 0.40 -0.12 -0.04 -0.03 0.03 -0.00 0.03 17 1 -0.00 -0.00 -0.01 -0.18 0.04 -0.28 0.30 -0.03 0.46 18 1 -0.26 0.02 -0.40 -0.08 0.02 -0.07 -0.01 -0.01 0.01 19 1 -0.27 0.02 -0.43 0.15 -0.01 0.23 -0.30 0.03 -0.46 20 1 -0.00 0.00 0.01 0.20 -0.01 -0.28 0.05 -0.03 0.07 21 1 0.00 0.00 -0.00 0.24 -0.24 0.32 0.16 0.02 0.06 28 29 30 A A A Frequencies -- 975.2596 986.0045 1004.9841 Red. masses -- 1.3588 2.0076 1.2602 Frc consts -- 0.7615 1.1500 0.7499 IR Inten -- 0.0996 14.3889 0.0454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.08 0.19 0.08 -0.00 -0.01 -0.01 2 7 0.01 -0.01 -0.00 0.10 -0.08 -0.02 -0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 5 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 -0.00 0.00 0.00 -0.03 0.02 0.02 0.00 0.00 0.00 7 1 -0.00 0.01 0.00 -0.03 0.06 0.03 -0.00 0.00 0.00 8 1 0.00 0.00 -0.00 -0.05 0.06 -0.02 -0.00 0.00 0.00 9 6 -0.00 0.00 -0.00 -0.06 0.04 -0.04 0.00 -0.00 0.00 10 6 -0.04 0.00 -0.07 0.02 -0.06 0.02 -0.02 0.01 -0.03 11 6 0.05 -0.01 0.07 0.05 -0.03 -0.03 0.04 -0.00 0.07 12 6 -0.00 0.00 0.00 -0.02 0.03 -0.01 -0.05 0.00 -0.07 13 6 -0.05 0.00 -0.08 -0.01 -0.02 0.02 0.04 -0.00 0.06 14 6 0.05 -0.01 0.07 0.04 -0.05 -0.01 -0.02 0.00 -0.03 15 1 -0.25 0.01 -0.40 0.01 -0.05 -0.06 0.14 -0.01 0.22 16 1 0.27 -0.02 0.44 -0.14 0.00 -0.01 -0.26 0.02 -0.42 17 1 -0.00 0.01 0.00 0.02 0.14 0.13 0.30 -0.03 0.48 18 1 -0.26 0.02 -0.43 0.11 0.05 -0.07 -0.28 0.01 -0.43 19 1 0.25 -0.02 0.39 -0.08 -0.06 -0.13 0.15 -0.00 0.23 20 1 0.01 0.00 -0.04 0.14 0.06 -0.58 -0.01 -0.00 0.02 21 1 -0.02 -0.03 0.02 -0.27 -0.44 0.40 -0.00 0.02 -0.02 31 32 33 A A A Frequencies -- 1016.9679 1055.7857 1115.8331 Red. masses -- 6.2594 2.2569 1.5488 Frc consts -- 3.8141 1.4822 1.1362 IR Inten -- 0.9856 3.8663 11.7398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.02 0.01 -0.02 0.02 -0.05 -0.02 2 7 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 6 -0.03 -0.01 0.02 -0.02 -0.01 0.02 -0.01 0.04 0.02 10 6 0.07 0.40 -0.02 -0.06 0.05 0.04 -0.08 -0.06 0.04 11 6 0.03 -0.05 -0.03 0.07 -0.17 -0.05 0.06 -0.04 -0.04 12 6 -0.30 -0.12 0.19 0.12 0.04 -0.08 -0.02 0.08 0.02 13 6 0.01 0.07 -0.01 -0.03 0.19 0.03 -0.03 -0.06 0.02 14 6 0.24 -0.27 -0.17 -0.03 -0.08 0.01 0.09 0.00 -0.06 15 1 0.22 -0.32 -0.15 -0.22 -0.34 0.14 0.33 0.30 -0.19 16 1 -0.01 0.06 0.03 -0.35 0.28 0.23 -0.23 -0.03 0.15 17 1 -0.33 -0.13 0.17 0.14 0.04 -0.09 -0.14 0.51 0.11 18 1 0.02 -0.07 0.03 -0.15 -0.48 0.08 0.20 0.13 -0.12 19 1 0.02 0.42 -0.02 -0.33 0.10 0.22 -0.41 0.00 0.27 20 1 0.03 -0.00 0.04 0.04 0.01 -0.01 0.04 -0.02 0.14 21 1 0.01 0.03 -0.02 0.05 0.01 -0.02 0.02 0.09 -0.10 34 35 36 A A A Frequencies -- 1188.2657 1209.7648 1226.4363 Red. masses -- 1.0977 1.1477 2.9074 Frc consts -- 0.9132 0.9897 2.5766 IR Inten -- 0.0594 0.9188 8.3101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.09 -0.05 0.09 2 7 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 5 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 6 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 7 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 0.01 -0.00 -0.00 -0.01 -0.00 0.01 0.27 0.12 -0.19 10 6 0.00 -0.01 -0.00 -0.05 0.01 0.03 0.03 0.03 -0.02 11 6 -0.03 -0.03 0.01 0.03 0.04 -0.02 -0.08 0.04 0.05 12 6 -0.01 0.06 0.01 0.01 0.00 -0.00 0.02 0.01 -0.01 13 6 0.04 -0.01 -0.02 0.04 -0.00 -0.03 -0.04 -0.10 0.02 14 6 -0.00 -0.01 -0.00 -0.03 -0.04 0.02 0.04 0.00 -0.02 15 1 -0.10 -0.13 0.06 -0.28 -0.37 0.17 -0.21 -0.35 0.12 16 1 0.40 -0.09 -0.26 0.42 -0.09 -0.27 -0.27 -0.05 0.17 17 1 -0.17 0.64 0.14 0.01 0.00 -0.00 0.02 -0.01 -0.01 18 1 -0.28 -0.37 0.17 0.29 0.37 -0.17 -0.20 -0.10 0.12 19 1 0.12 -0.03 -0.08 -0.40 0.09 0.26 -0.42 0.14 0.26 20 1 0.00 -0.00 0.01 0.01 0.00 0.00 -0.33 -0.08 0.10 21 1 -0.01 0.00 -0.00 0.03 -0.00 0.00 -0.28 -0.08 0.09 37 38 39 A A A Frequencies -- 1260.3903 1333.7875 1359.5700 Red. masses -- 1.2421 3.5921 4.5118 Frc consts -- 1.1626 3.7651 4.9136 IR Inten -- 12.2267 194.1842 14.5857 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.01 -0.21 -0.02 -0.05 0.06 -0.01 0.01 2 7 -0.04 0.05 -0.03 0.14 0.07 0.27 -0.02 -0.03 -0.05 3 6 0.00 -0.00 -0.00 0.00 -0.01 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 7 0.02 -0.00 0.03 -0.08 -0.00 -0.15 0.01 0.00 0.02 6 7 0.00 0.01 0.01 0.01 -0.06 -0.10 -0.00 0.01 0.02 7 1 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 8 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 6 -0.02 0.08 0.01 0.03 0.10 0.02 -0.07 0.19 0.05 10 6 0.02 -0.03 -0.02 0.03 -0.02 -0.03 0.19 -0.03 -0.12 11 6 -0.01 -0.02 0.01 -0.03 -0.04 0.02 -0.12 -0.17 0.07 12 6 -0.00 0.02 0.00 -0.01 0.03 0.01 -0.06 0.23 0.05 13 6 0.02 -0.01 -0.01 0.03 -0.03 -0.02 0.18 -0.03 -0.12 14 6 -0.01 -0.04 0.00 -0.01 -0.02 0.00 -0.15 -0.17 0.08 15 1 -0.10 -0.16 0.06 -0.08 -0.13 0.07 0.18 0.27 -0.11 16 1 -0.07 0.01 0.04 -0.15 0.01 0.09 -0.08 0.03 0.06 17 1 0.02 -0.04 -0.01 0.00 -0.00 0.00 0.08 -0.28 -0.06 18 1 0.05 0.06 -0.03 0.04 0.06 -0.02 0.09 0.10 -0.05 19 1 0.13 -0.05 -0.09 0.11 -0.04 -0.04 -0.25 0.07 0.16 20 1 0.73 0.05 0.17 0.50 0.09 0.24 -0.54 -0.06 -0.04 21 1 -0.57 0.01 -0.12 0.62 -0.06 0.10 0.22 0.11 -0.04 40 41 42 A A A Frequencies -- 1372.8933 1402.8667 1499.3707 Red. masses -- 1.2867 1.6465 2.0571 Frc consts -- 1.4289 1.9091 2.7247 IR Inten -- 16.9804 17.7070 8.5820 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.11 -0.02 0.05 -0.01 0.04 -0.02 2 7 -0.01 -0.02 -0.03 -0.05 -0.03 -0.15 -0.01 0.00 -0.01 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 5 7 0.01 0.00 0.01 0.04 -0.00 0.07 0.00 -0.00 0.01 6 7 -0.00 0.01 0.01 -0.01 0.03 0.04 -0.00 0.00 0.00 7 1 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.02 0.01 -0.00 -0.00 0.00 -0.00 9 6 -0.03 0.09 0.02 0.04 0.00 0.01 0.03 -0.15 -0.03 10 6 -0.05 -0.00 0.03 0.00 -0.00 -0.01 0.06 0.08 -0.03 11 6 -0.02 -0.04 0.01 -0.00 0.01 0.00 -0.11 -0.03 0.07 12 6 0.01 -0.05 -0.01 0.00 0.00 -0.00 0.03 -0.12 -0.03 13 6 0.03 -0.02 -0.02 -0.01 -0.01 0.00 0.10 0.05 -0.06 14 6 0.04 0.03 -0.02 0.00 0.00 -0.00 -0.08 0.02 0.05 15 1 -0.27 -0.37 0.16 0.01 0.00 0.01 0.05 0.22 -0.02 16 1 -0.30 0.05 0.19 0.01 -0.01 -0.00 -0.28 0.15 0.18 17 1 -0.08 0.27 0.06 0.01 -0.02 -0.00 -0.15 0.56 0.12 18 1 0.22 0.26 -0.13 -0.03 -0.03 0.02 0.15 0.33 -0.08 19 1 0.42 -0.11 -0.27 -0.04 0.01 0.04 -0.16 0.14 0.11 20 1 -0.31 -0.04 -0.02 0.53 0.01 -0.10 0.18 0.09 0.19 21 1 0.18 0.08 -0.03 0.79 0.14 0.07 -0.07 -0.27 0.15 43 44 45 A A A Frequencies -- 1508.6889 1544.5620 1642.3640 Red. masses -- 1.1533 2.1805 5.5190 Frc consts -- 1.5467 3.0649 8.7710 IR Inten -- 19.6092 9.6387 1.2459 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.07 0.02 0.01 -0.01 -0.01 0.03 0.01 2 7 -0.02 -0.01 -0.04 0.00 0.00 0.01 -0.00 0.00 0.00 3 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 5 7 0.01 -0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 8 1 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 6 -0.02 0.03 0.01 -0.11 -0.05 0.07 0.08 -0.29 -0.07 10 6 -0.01 -0.02 0.00 0.08 -0.07 -0.05 -0.13 0.15 0.09 11 6 0.02 0.01 -0.02 0.06 0.13 -0.03 -0.01 -0.22 -0.00 12 6 -0.01 0.02 0.01 -0.08 -0.03 0.05 -0.09 0.34 0.07 13 6 -0.01 -0.02 0.01 0.12 -0.06 -0.08 0.10 -0.17 -0.07 14 6 0.02 0.00 -0.01 0.03 0.12 -0.01 0.03 0.21 -0.01 15 1 -0.03 -0.06 0.02 -0.30 -0.29 0.18 -0.23 -0.12 0.14 16 1 0.02 -0.03 -0.02 -0.41 0.05 0.26 -0.17 -0.12 0.10 17 1 0.02 -0.11 -0.02 -0.10 -0.04 0.06 0.13 -0.46 -0.10 18 1 -0.04 -0.08 0.02 -0.30 -0.32 0.17 0.22 0.04 -0.13 19 1 0.03 -0.03 -0.01 -0.37 0.02 0.24 0.26 0.07 -0.16 20 1 -0.10 0.16 0.66 0.03 -0.01 -0.10 0.17 0.02 -0.07 21 1 0.14 -0.60 0.32 0.01 0.08 -0.05 -0.11 -0.04 0.03 46 47 48 A A A Frequencies -- 1660.4401 1897.4784 1971.7765 Red. masses -- 5.5613 5.0788 9.4198 Frc consts -- 9.0339 10.7738 21.5779 IR Inten -- 1.5748 142.2974 268.1390 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.03 2 7 0.01 -0.00 0.00 0.00 -0.03 -0.04 -0.03 -0.03 -0.09 3 6 -0.00 -0.00 -0.00 0.14 0.06 0.34 -0.10 -0.04 -0.24 4 6 0.00 -0.00 0.00 -0.16 -0.04 -0.34 0.09 0.06 0.24 5 7 0.00 -0.00 -0.00 -0.08 0.00 -0.14 -0.26 0.06 -0.37 6 7 -0.00 -0.00 -0.00 0.10 0.01 0.19 0.29 -0.02 0.48 7 1 0.00 0.00 0.00 -0.26 -0.02 -0.50 0.20 -0.03 0.33 8 1 -0.00 0.00 -0.00 0.18 0.15 0.51 -0.09 -0.16 -0.36 9 6 -0.18 -0.06 0.11 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 0.26 0.01 -0.16 0.00 0.00 -0.00 0.00 0.00 0.00 11 6 -0.20 -0.15 0.12 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 6 0.11 0.05 -0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 -0.24 -0.03 0.15 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.22 0.18 -0.13 0.00 0.00 -0.00 0.00 0.00 -0.00 15 1 -0.19 -0.37 0.10 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 1 0.25 -0.15 -0.16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 1 0.13 0.04 -0.08 0.00 -0.00 0.00 0.00 -0.00 0.00 18 1 0.13 0.29 -0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 -0.32 0.14 0.21 -0.00 0.00 0.00 -0.00 0.00 0.01 20 1 -0.00 0.01 -0.02 0.05 0.01 0.04 0.08 0.03 0.07 21 1 0.03 0.02 -0.02 -0.01 -0.02 -0.02 -0.03 -0.04 -0.04 49 50 51 A A A Frequencies -- 3065.2934 3120.6213 3181.6235 Red. masses -- 1.0644 1.1006 1.0862 Frc consts -- 5.8923 6.3149 6.4785 IR Inten -- 56.2069 15.2026 10.4534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 0.05 0.01 -0.07 -0.06 -0.00 -0.00 0.00 2 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 8 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.06 0.00 11 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.03 0.02 12 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 13 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.00 14 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.02 0.01 15 1 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.21 -0.22 -0.14 16 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.06 0.32 -0.02 17 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.25 -0.10 0.15 18 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.29 -0.31 -0.19 19 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.12 0.67 -0.05 20 1 -0.07 0.88 -0.18 -0.03 0.40 -0.09 0.00 0.01 -0.00 21 1 0.05 -0.22 -0.36 -0.10 0.44 0.78 0.00 -0.00 -0.01 52 53 54 A A A Frequencies -- 3183.7760 3193.2875 3201.5125 Red. masses -- 1.0876 1.0902 1.0941 Frc consts -- 6.4955 6.5496 6.6073 IR Inten -- 6.2320 15.0574 61.2181 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 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 8 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 -0.01 -0.04 0.00 -0.01 -0.04 0.00 -0.01 -0.02 0.00 11 6 -0.01 0.01 0.01 0.02 -0.02 -0.01 0.04 -0.04 -0.02 12 6 -0.01 -0.00 0.00 -0.05 -0.02 0.03 -0.00 0.00 0.00 13 6 0.01 0.04 -0.00 0.01 0.02 -0.00 -0.01 -0.05 0.00 14 6 0.04 -0.04 -0.03 -0.03 0.03 0.02 0.02 -0.02 -0.01 15 1 -0.45 0.48 0.31 0.29 -0.30 -0.19 -0.20 0.21 0.14 16 1 -0.07 -0.42 0.03 -0.05 -0.24 0.02 0.11 0.62 -0.04 17 1 0.09 0.04 -0.06 0.55 0.22 -0.34 -0.01 -0.01 0.00 18 1 0.11 -0.11 -0.07 -0.19 0.20 0.13 -0.40 0.42 0.27 19 1 0.09 0.49 -0.04 0.07 0.40 -0.03 0.05 0.28 -0.02 20 1 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 21 1 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3212.3803 3411.8474 3485.0827 Red. masses -- 1.0979 1.0859 1.1842 Frc consts -- 6.6753 7.4476 8.4742 IR Inten -- 26.7481 89.9531 4.6248 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 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 -0.01 -0.02 -0.05 -0.03 -0.03 -0.08 4 6 0.00 0.00 0.00 -0.03 0.01 -0.05 0.04 -0.00 0.07 5 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 7 1 -0.00 0.00 -0.00 0.41 -0.09 0.60 -0.37 0.09 -0.55 8 1 0.00 0.00 0.00 0.15 0.25 0.61 0.16 0.27 0.66 9 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.00 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.03 0.03 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 -0.05 -0.02 0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.01 -0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 1 -0.12 0.13 0.08 -0.00 0.00 0.00 -0.00 0.00 0.00 16 1 0.09 0.49 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 1 0.52 0.21 -0.32 0.00 0.00 0.00 -0.00 -0.00 0.00 18 1 0.31 -0.33 -0.21 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 1 -0.03 -0.18 0.01 -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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 159.07965 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 956.533236 3299.835307 3501.068755 X 0.999905 -0.009125 -0.010289 Y 0.008792 0.999453 -0.031897 Z 0.010575 0.031803 0.999438 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09055 0.02625 0.02474 Rotational constants (GHZ): 1.88675 0.54692 0.51548 1 imaginary frequencies ignored. Zero-point vibrational energy 422734.6 (Joules/Mol) 101.03599 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.55 47.70 73.88 185.82 252.37 (Kelvin) 349.61 419.51 495.10 561.90 599.44 649.40 707.67 818.46 873.02 912.14 927.59 953.04 1000.26 1028.26 1061.63 1089.45 1144.24 1189.59 1241.90 1301.60 1350.46 1403.18 1418.64 1445.95 1463.19 1519.04 1605.43 1709.65 1740.58 1764.57 1813.42 1919.02 1956.12 1975.29 2018.41 2157.26 2170.67 2222.28 2363.00 2389.00 2730.05 2836.95 4410.27 4489.88 4577.65 4580.74 4594.43 4606.26 4621.90 4908.89 5014.26 Zero-point correction= 0.161011 (Hartree/Particle) Thermal correction to Energy= 0.171916 Thermal correction to Enthalpy= 0.172860 Thermal correction to Gibbs Free Energy= 0.122013 Sum of electronic and zero-point Energies= -512.290374 Sum of electronic and thermal Energies= -512.279469 Sum of electronic and thermal Enthalpies= -512.278525 Sum of electronic and thermal Free Energies= -512.329372 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.879 40.797 107.016 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.102 Rotational 0.889 2.981 30.781 Vibrational 106.101 34.835 35.133 Vibration 1 0.593 1.986 6.794 Vibration 2 0.594 1.983 5.631 Vibration 3 0.596 1.977 4.765 Vibration 4 0.612 1.924 2.959 Vibration 5 0.627 1.873 2.377 Vibration 6 0.659 1.774 1.781 Vibration 7 0.687 1.689 1.465 Vibration 8 0.723 1.587 1.193 Vibration 9 0.758 1.490 0.998 Vibration 10 0.780 1.434 0.903 Vibration 11 0.810 1.358 0.792 Vibration 12 0.848 1.268 0.679 Vibration 13 0.925 1.099 0.506 Vibration 14 0.965 1.017 0.438 Q Log10(Q) Ln(Q) Total Bot 0.754791D-56 -56.122173 -129.226079 Total V=0 0.866410D+18 17.937724 41.303135 Vib (Bot) 0.804283D-70 -70.094591 -161.398760 Vib (Bot) 1 0.112245D+02 1.050166 2.418097 Vib (Bot) 2 0.624419D+01 0.795476 1.831651 Vib (Bot) 3 0.402515D+01 0.604782 1.392563 Vib (Bot) 4 0.157887D+01 0.198345 0.456707 Vib (Bot) 5 0.114685D+01 0.059507 0.137019 Vib (Bot) 6 0.805842D+00 -0.093750 -0.215867 Vib (Bot) 7 0.655298D+00 -0.183561 -0.422666 Vib (Bot) 8 0.538194D+00 -0.269061 -0.619536 Vib (Bot) 9 0.459525D+00 -0.337691 -0.777562 Vib (Bot) 10 0.422530D+00 -0.374143 -0.861496 Vib (Bot) 11 0.379521D+00 -0.420764 -0.968845 Vib (Bot) 12 0.336557D+00 -0.472941 -1.088986 Vib (Bot) 13 0.270857D+00 -0.567260 -1.306165 Vib (Bot) 14 0.244367D+00 -0.611957 -1.409084 Vib (V=0) 0.923221D+04 3.965306 9.130454 Vib (V=0) 1 0.117356D+02 1.069506 2.462628 Vib (V=0) 2 0.676417D+01 0.830215 1.911640 Vib (V=0) 3 0.455609D+01 0.658592 1.516465 Vib (V=0) 4 0.215615D+01 0.333678 0.768322 Vib (V=0) 5 0.175111D+01 0.243312 0.560247 Vib (V=0) 6 0.144836D+01 0.160876 0.370430 Vib (V=0) 7 0.132427D+01 0.121975 0.280859 Vib (V=0) 8 0.123461D+01 0.091530 0.210756 Vib (V=0) 9 0.117909D+01 0.071547 0.164743 Vib (V=0) 10 0.115462D+01 0.062440 0.143774 Vib (V=0) 11 0.112772D+01 0.052202 0.120201 Vib (V=0) 12 0.110272D+01 0.042465 0.097780 Vib (V=0) 13 0.106865D+01 0.028836 0.066397 Vib (V=0) 14 0.105652D+01 0.023878 0.054981 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.788635D+08 7.896876 18.183229 Rotational 0.118999D+07 6.075542 13.989453 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004892 -0.000003943 0.000004500 2 7 -0.000009510 0.000009755 0.000001099 3 6 -0.000000846 -0.000021635 -0.000002801 4 6 -0.000005027 0.000011346 -0.000004714 5 7 -0.000000963 -0.000003545 0.000005613 6 7 0.000003939 -0.000006689 -0.000000781 7 1 0.000001442 -0.000004620 -0.000000126 8 1 0.000004170 0.000007257 -0.000002199 9 6 -0.000001806 0.000000170 0.000001687 10 6 -0.000001931 0.000001517 0.000001725 11 6 0.000001815 0.000002368 -0.000000718 12 6 0.000000283 -0.000001102 0.000002049 13 6 -0.000000826 0.000001374 -0.000004211 14 6 0.000002432 0.000002697 -0.000000382 15 1 0.000000684 0.000000715 -0.000001230 16 1 0.000001231 0.000000914 -0.000002566 17 1 0.000000482 0.000001184 -0.000001564 18 1 -0.000000506 0.000000717 0.000001288 19 1 -0.000000445 0.000000894 0.000002660 20 1 0.000000449 0.000000420 0.000001760 21 1 0.000000041 0.000000207 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021635 RMS 0.000004361 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008062 RMS 0.000001842 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04173 0.00062 0.00122 0.00171 0.00240 Eigenvalues --- 0.00658 0.01228 0.01418 0.01575 0.01732 Eigenvalues --- 0.01769 0.02086 0.02164 0.02379 0.02512 Eigenvalues --- 0.02684 0.02797 0.02848 0.03434 0.05077 Eigenvalues --- 0.05617 0.05716 0.07509 0.08935 0.10957 Eigenvalues --- 0.11163 0.11580 0.12095 0.12491 0.13025 Eigenvalues --- 0.13387 0.17542 0.18055 0.19156 0.19481 Eigenvalues --- 0.19769 0.20963 0.27677 0.29017 0.31325 Eigenvalues --- 0.33591 0.35000 0.35695 0.35987 0.36062 Eigenvalues --- 0.36106 0.36309 0.40919 0.41009 0.41649 Eigenvalues --- 0.41824 0.47000 0.47180 0.51007 0.57612 Eigenvalues --- 0.88488 0.97594 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A14 A12 1 0.61794 0.59896 0.27587 0.18969 0.16569 A15 A11 A7 A9 A16 1 -0.16535 -0.15824 0.13310 -0.12666 -0.11628 Angle between quadratic step and forces= 69.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019693 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78896 -0.00000 0.00000 -0.00002 -0.00002 2.78893 R2 2.86441 -0.00000 0.00000 -0.00000 -0.00000 2.86441 R3 2.07137 -0.00000 0.00000 0.00000 0.00000 2.07137 R4 2.06666 0.00000 0.00000 0.00000 0.00000 2.06666 R5 4.17704 -0.00000 0.00000 0.00017 0.00017 4.17721 R6 2.37429 -0.00000 0.00000 -0.00002 -0.00002 2.37426 R7 2.33058 0.00000 0.00000 0.00000 0.00000 2.33058 R8 2.01910 -0.00000 0.00000 -0.00001 -0.00001 2.01909 R9 4.11647 -0.00000 0.00000 -0.00012 -0.00012 4.11635 R10 2.02006 0.00000 0.00000 0.00000 0.00000 2.02007 R11 2.21629 0.00000 0.00000 0.00000 0.00000 2.21629 R12 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R13 2.64944 -0.00000 0.00000 -0.00001 -0.00001 2.64944 R14 2.64097 -0.00000 0.00000 -0.00000 -0.00000 2.64097 R15 2.05522 0.00000 0.00000 -0.00000 -0.00000 2.05522 R16 2.63808 0.00000 0.00000 0.00001 0.00001 2.63808 R17 2.05345 -0.00000 0.00000 -0.00000 -0.00000 2.05345 R18 2.64269 -0.00000 0.00000 -0.00001 -0.00001 2.64268 R19 2.05334 0.00000 0.00000 0.00000 0.00000 2.05334 R20 2.63606 0.00000 0.00000 0.00001 0.00001 2.63607 R21 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05353 R22 2.05505 0.00000 0.00000 0.00000 0.00000 2.05505 A1 1.99517 -0.00000 0.00000 0.00000 0.00000 1.99518 A2 1.90834 0.00000 0.00000 0.00001 0.00001 1.90835 A3 1.81589 0.00000 0.00000 0.00000 0.00000 1.81589 A4 1.93259 0.00000 0.00000 0.00001 0.00001 1.93259 A5 1.93432 -0.00000 0.00000 -0.00001 -0.00001 1.93431 A6 1.87046 -0.00000 0.00000 -0.00001 -0.00001 1.87046 A7 2.34865 -0.00001 0.00000 -0.00017 -0.00017 2.34849 A8 2.10247 0.00000 0.00000 0.00005 0.00005 2.10252 A9 1.66852 0.00000 0.00000 -0.00001 -0.00001 1.66850 A10 1.78732 -0.00001 0.00000 -0.00012 -0.00012 1.78720 A11 1.63116 -0.00000 0.00000 -0.00014 -0.00014 1.63103 A12 2.86391 0.00001 0.00000 0.00024 0.00024 2.86415 A13 1.83417 0.00001 0.00000 0.00012 0.00012 1.83429 A14 2.78479 -0.00000 0.00000 -0.00017 -0.00017 2.78462 A15 1.66422 -0.00000 0.00000 0.00005 0.00005 1.66427 A16 1.69680 -0.00000 0.00000 -0.00002 -0.00002 1.69678 A17 2.43063 0.00000 0.00000 0.00003 0.00003 2.43066 A18 2.10258 0.00000 0.00000 0.00001 0.00001 2.10258 A19 2.10383 -0.00000 0.00000 -0.00001 -0.00001 2.10382 A20 2.07666 0.00000 0.00000 0.00000 0.00000 2.07667 A21 2.10476 -0.00000 0.00000 -0.00000 -0.00000 2.10476 A22 2.08713 -0.00000 0.00000 -0.00000 -0.00000 2.08713 A23 2.09128 0.00000 0.00000 0.00001 0.00001 2.09129 A24 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A25 2.09084 0.00000 0.00000 0.00000 0.00000 2.09084 A26 2.09735 -0.00000 0.00000 -0.00000 -0.00000 2.09735 A27 2.08998 0.00000 0.00000 0.00000 0.00000 2.08999 A28 2.09705 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A29 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A30 2.09602 -0.00000 0.00000 -0.00000 -0.00000 2.09601 A31 2.09578 0.00000 0.00000 0.00000 0.00000 2.09578 A32 2.09138 -0.00000 0.00000 -0.00000 -0.00000 2.09138 A33 2.10394 -0.00000 0.00000 -0.00000 -0.00000 2.10394 A34 2.08689 0.00000 0.00000 -0.00000 -0.00000 2.08689 A35 2.09235 0.00000 0.00000 0.00000 0.00000 2.09235 D1 1.39763 0.00000 0.00000 0.00021 0.00021 1.39784 D2 -1.00362 0.00000 0.00000 0.00046 0.00046 -1.00315 D3 -2.70799 0.00000 0.00000 0.00023 0.00023 -2.70776 D4 1.17395 0.00000 0.00000 0.00048 0.00048 1.17443 D5 -0.71442 0.00000 0.00000 0.00022 0.00022 -0.71420 D6 -3.11567 0.00000 0.00000 0.00047 0.00047 -3.11520 D7 1.86758 -0.00000 0.00000 -0.00027 -0.00027 1.86731 D8 -1.25744 -0.00000 0.00000 -0.00027 -0.00027 -1.25771 D9 -0.29707 -0.00000 0.00000 -0.00028 -0.00028 -0.29735 D10 2.86109 -0.00000 0.00000 -0.00028 -0.00028 2.86081 D11 -2.37044 0.00000 0.00000 -0.00027 -0.00027 -2.37071 D12 0.78772 -0.00000 0.00000 -0.00027 -0.00027 0.78745 D13 -2.60483 -0.00000 0.00000 0.00012 0.00012 -2.60470 D14 0.55793 -0.00000 0.00000 0.00036 0.00036 0.55829 D15 -0.08715 0.00000 0.00000 -0.00005 -0.00005 -0.08720 D16 3.07561 0.00000 0.00000 0.00018 0.00018 3.07579 D17 2.77981 -0.00000 0.00000 -0.00018 -0.00018 2.77963 D18 0.14214 0.00000 0.00000 0.00006 0.00006 0.14219 D19 0.04007 -0.00000 0.00000 0.00003 0.00003 0.04010 D20 -3.10666 0.00000 0.00000 -0.00006 -0.00006 -3.10672 D21 3.10453 -0.00000 0.00000 -0.00088 -0.00088 3.10365 D22 -0.04219 -0.00000 0.00000 -0.00097 -0.00097 -0.04317 D23 0.00581 0.00000 0.00000 -0.00002 -0.00002 0.00579 D24 -3.13398 0.00000 0.00000 0.00001 0.00001 -3.13397 D25 -0.12143 -0.00000 0.00000 -0.00004 -0.00004 -0.12147 D26 -3.12569 -0.00000 0.00000 -0.00000 -0.00000 -3.12569 D27 0.01970 -0.00000 0.00000 0.00001 0.00001 0.01971 D28 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D29 -3.13820 -0.00000 0.00000 0.00000 0.00000 -3.13820 D30 3.12393 0.00000 0.00000 0.00001 0.00001 3.12393 D31 -0.01664 0.00000 0.00000 0.00000 0.00000 -0.01664 D32 -0.00134 0.00000 0.00000 0.00001 0.00001 -0.00134 D33 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D34 0.00187 0.00000 0.00000 0.00001 0.00001 0.00188 D35 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13825 D36 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D37 -0.00047 -0.00000 0.00000 -0.00001 -0.00001 -0.00047 D38 -0.00157 -0.00000 0.00000 -0.00002 -0.00002 -0.00159 D39 -3.14039 -0.00000 0.00000 0.00001 0.00001 -3.14039 D40 3.13854 -0.00000 0.00000 -0.00001 -0.00001 3.13853 D41 -0.00028 0.00000 0.00000 0.00001 0.00001 -0.00027 D42 -0.00017 0.00000 0.00000 0.00002 0.00002 -0.00015 D43 -3.13708 0.00000 0.00000 0.00001 0.00001 -3.13707 D44 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13865 D45 0.00175 -0.00000 0.00000 -0.00002 -0.00002 0.00173 D46 0.00164 -0.00000 0.00000 -0.00002 -0.00002 0.00162 D47 -3.14098 -0.00000 0.00000 -0.00001 -0.00001 -3.14099 D48 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D49 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000851 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-6.274140D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4759 -DE/DX = 0.0 ! ! R2 R(1,9) 1.5158 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0961 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2104 -DE/DX = 0.0 ! ! R6 R(2,6) 1.2564 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2333 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0685 -DE/DX = 0.0 ! ! R9 R(4,5) 2.1783 -DE/DX = 0.0 ! ! R10 R(4,7) 1.069 -DE/DX = 0.0 ! ! R11 R(5,6) 1.1728 -DE/DX = 0.0 ! ! R12 R(9,10) 1.3998 -DE/DX = 0.0 ! ! R13 R(9,14) 1.402 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3975 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0876 -DE/DX = 0.0 ! ! R16 R(11,12) 1.396 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0866 -DE/DX = 0.0 ! ! R18 R(12,13) 1.3985 -DE/DX = 0.0 ! ! R19 R(12,17) 1.0866 -DE/DX = 0.0 ! ! R20 R(13,14) 1.3949 -DE/DX = 0.0 ! ! R21 R(13,16) 1.0867 -DE/DX = 0.0 ! ! R22 R(14,15) 1.0875 -DE/DX = 0.0 ! ! A1 A(2,1,9) 114.315 -DE/DX = 0.0 ! ! A2 A(2,1,20) 109.3401 -DE/DX = 0.0 ! ! A3 A(2,1,21) 104.0429 -DE/DX = 0.0 ! ! A4 A(9,1,20) 110.7291 -DE/DX = 0.0 ! ! A5 A(9,1,21) 110.8285 -DE/DX = 0.0 ! ! A6 A(20,1,21) 107.1697 -DE/DX = 0.0 ! ! A7 A(1,2,3) 134.5679 -DE/DX = 0.0 ! ! A8 A(1,2,6) 120.4624 -DE/DX = 0.0 ! ! A9 A(3,2,6) 95.5989 -DE/DX = 0.0 ! ! A10 A(2,3,4) 102.4059 -DE/DX = 0.0 ! ! A11 A(2,3,8) 93.4587 -DE/DX = 0.0 ! ! A12 A(4,3,8) 164.0897 -DE/DX = 0.0 ! ! A13 A(3,4,5) 105.0899 -DE/DX = 0.0 ! ! A14 A(3,4,7) 159.5569 -DE/DX = 0.0 ! ! A15 A(5,4,7) 95.3529 -DE/DX = 0.0 ! ! A16 A(4,5,6) 97.2196 -DE/DX = 0.0 ! ! A17 A(2,6,5) 139.265 -DE/DX = 0.0 ! ! A18 A(1,9,10) 120.4688 -DE/DX = 0.0 ! ! A19 A(1,9,14) 120.5405 -DE/DX = 0.0 ! ! A20 A(10,9,14) 118.9841 -DE/DX = 0.0 ! ! A21 A(9,10,11) 120.5941 -DE/DX = 0.0 ! ! A22 A(9,10,19) 119.584 -DE/DX = 0.0 ! ! A23 A(11,10,19) 119.8216 -DE/DX = 0.0 ! ! A24 A(10,11,12) 120.0345 -DE/DX = 0.0 ! ! A25 A(10,11,18) 119.7961 -DE/DX = 0.0 ! ! A26 A(12,11,18) 120.1694 -DE/DX = 0.0 ! ! A27 A(11,12,13) 119.7472 -DE/DX = 0.0 ! ! A28 A(11,12,17) 120.152 -DE/DX = 0.0 ! ! A29 A(13,12,17) 120.1006 -DE/DX = 0.0 ! ! A30 A(12,13,14) 120.0929 -DE/DX = 0.0 ! ! A31 A(12,13,16) 120.0793 -DE/DX = 0.0 ! ! A32 A(14,13,16) 119.8272 -DE/DX = 0.0 ! ! A33 A(9,14,13) 120.5471 -DE/DX = 0.0 ! ! A34 A(9,14,15) 119.5699 -DE/DX = 0.0 ! ! A35 A(13,14,15) 119.883 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 80.0785 -DE/DX = 0.0 ! ! D2 D(9,1,2,6) -57.503 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -155.1562 -DE/DX = 0.0 ! ! D4 D(20,1,2,6) 67.2624 -DE/DX = 0.0 ! ! D5 D(21,1,2,3) -40.9335 -DE/DX = 0.0 ! ! D6 D(21,1,2,6) -178.5149 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 107.0046 -DE/DX = 0.0 ! ! D8 D(2,1,9,14) -72.0462 -DE/DX = 0.0 ! ! D9 D(20,1,9,10) -17.0209 -DE/DX = 0.0 ! ! D10 D(20,1,9,14) 163.9283 -DE/DX = 0.0 ! ! D11 D(21,1,9,10) -135.8161 -DE/DX = 0.0 ! ! D12 D(21,1,9,14) 45.1331 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -149.2456 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) 31.9669 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -4.9933 -DE/DX = 0.0 ! ! D16 D(6,2,3,8) 176.2193 -DE/DX = 0.0 ! ! D17 D(1,2,6,5) 159.2714 -DE/DX = 0.0 ! ! D18 D(3,2,6,5) 8.1438 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 2.2956 -DE/DX = 0.0 ! ! D20 D(2,3,4,7) -177.9983 -DE/DX = 0.0 ! ! D21 D(8,3,4,5) 177.8764 -DE/DX = 0.0 ! ! D22 D(8,3,4,7) -2.4176 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.333 -DE/DX = 0.0 ! ! D24 D(7,4,5,6) -179.5639 -DE/DX = 0.0 ! ! D25 D(4,5,6,2) -6.9577 -DE/DX = 0.0 ! ! D26 D(1,9,10,11) -179.0888 -DE/DX = 0.0 ! ! D27 D(1,9,10,19) 1.1289 -DE/DX = 0.0 ! ! D28 D(14,9,10,11) -0.0234 -DE/DX = 0.0 ! ! D29 D(14,9,10,19) -179.8057 -DE/DX = 0.0 ! ! D30 D(1,9,14,13) 178.9877 -DE/DX = 0.0 ! ! D31 D(1,9,14,15) -0.9536 -DE/DX = 0.0 ! ! D32 D(10,9,14,13) -0.077 -DE/DX = 0.0 ! ! D33 D(10,9,14,15) 179.9817 -DE/DX = 0.0 ! ! D34 D(9,10,11,12) 0.1069 -DE/DX = 0.0 ! ! D35 D(9,10,11,18) -179.8084 -DE/DX = 0.0 ! ! D36 D(19,10,11,12) 179.8887 -DE/DX = 0.0 ! ! D37 D(19,10,11,18) -0.0267 -DE/DX = 0.0 ! ! D38 D(10,11,12,13) -0.0899 -DE/DX = 0.0 ! ! D39 D(10,11,12,17) -179.9313 -DE/DX = 0.0 ! ! D40 D(18,11,12,13) 179.8252 -DE/DX = 0.0 ! ! D41 D(18,11,12,17) -0.0163 -DE/DX = 0.0 ! ! D42 D(11,12,13,14) -0.0098 -DE/DX = 0.0 ! ! D43 D(11,12,13,16) -179.7412 -DE/DX = 0.0 ! ! D44 D(17,12,13,14) 179.8317 -DE/DX = 0.0 ! ! D45 D(17,12,13,16) 0.1003 -DE/DX = 0.0 ! ! D46 D(12,13,14,9) 0.094 -DE/DX = 0.0 ! ! D47 D(12,13,14,15) -179.9649 -DE/DX = 0.0 ! ! D48 D(16,13,14,9) 179.8261 -DE/DX = 0.0 ! ! D49 D(16,13,14,15) -0.2328 -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 0.123057D+01 0.312780D+01 0.104332D+02 x 0.150568D+00 0.382706D+00 0.127657D+01 y -0.360805D+00 -0.917074D+00 -0.305903D+01 z -0.116681D+01 -0.296574D+01 -0.989266D+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 0.141571D+03 0.209787D+02 0.233419D+02 aniso 0.473290D+02 0.701343D+01 0.780349D+01 xx 0.140744D+03 0.208561D+02 0.232055D+02 yx -0.155618D+02 -0.230602D+01 -0.256579D+01 yy 0.151763D+03 0.224889D+02 0.250223D+02 zx 0.189970D+02 0.281507D+01 0.313218D+01 zy -0.689190D+01 -0.102127D+01 -0.113632D+01 zz 0.132206D+03 0.195910D+02 0.217979D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.24251863 -1.53366929 -0.16281776 7 1.00086939 -0.34650720 -2.56985851 6 2.22970258 3.48559934 -3.68904792 6 1.44946673 3.64179601 -5.87958103 7 -0.53564615 0.10136807 -6.56513855 7 -0.20433114 -0.79541901 -4.56565474 1 1.10141286 4.41138773 -7.71458416 1 3.12350567 3.84972094 -1.91555417 6 -2.45904151 -0.99167536 0.61992333 6 -4.30790270 -2.87601699 0.45201243 6 -6.80766132 -2.37138008 1.13851039 6 -7.48205043 0.03015104 1.99716574 6 -5.64703502 1.92398212 2.17017668 6 -3.15258786 1.41374793 1.48738087 1 -1.73060727 2.89095488 1.62548421 1 -6.15910875 3.79473091 2.84477473 1 -9.42410086 0.42586920 2.53385906 1 -8.22193733 -3.85408533 1.00405953 1 -3.78904029 -4.75023866 -0.21281884 1 0.57983330 -3.57466068 -0.26834223 1 1.57556406 -0.76553560 1.21704878 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.123057D+01 0.312780D+01 0.104332D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.123057D+01 0.312780D+01 0.104332D+02 Dipole polarizability, Alpha (dipole orientation). 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"TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 0 hours 37 minutes 26.2 seconds. Elapsed time: 0 days 0 hours 3 minutes 8.5 seconds. File lengths (MBytes): RWF= 162 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 21 12:59:20 2021.