Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/514816/Gau-11504.inp" -scrdir="/scratch/webmo-13362/514816/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11505. 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 3-Sep-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------------------- C10H15ON3 1-[3-(aminomethyl)-2-pyridinyl]-3-Pyrrolidinol -------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 N 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 H 5 B9 6 A8 7 D7 0 N 3 B10 2 A9 7 D8 0 C 11 B11 3 A10 2 D9 0 C 12 B12 11 A11 3 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 H 15 B15 14 A14 13 D13 0 H 15 B16 14 A15 13 D14 0 H 14 B17 13 A16 12 D15 0 H 14 B18 13 A17 12 D16 0 O 13 B19 12 A18 11 D17 0 H 20 B20 13 A19 12 D18 0 H 13 B21 12 A20 11 D19 0 H 12 B22 11 A21 3 D20 0 H 12 B23 11 A22 3 D21 0 N 1 B24 2 A23 3 D22 0 H 25 B25 1 A24 2 D23 0 H 25 B26 1 A25 2 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.5297 B2 1.42665 B3 1.3434 B4 1.33739 B5 1.38805 B6 1.39043 B7 1.08696 B8 1.08537 B9 1.0894 B10 1.39355 B11 1.47977 B12 1.54017 B13 1.53619 B14 1.53126 B15 1.09928 B16 1.09421 B17 1.09335 B18 1.0967 B19 1.4246 B20 0.97091 B21 1.09309 B22 1.09547 B23 1.09745 B24 1.46128 B25 1.018 B26 1.01881 B27 1.09769 B28 1.09635 A1 122.07982 A2 122.37186 A3 118.95449 A4 123.44519 A5 116.46746 A6 119.01054 A7 121.50627 A8 120.83334 A9 121.79463 A10 122.29586 A11 104.74575 A12 102.34838 A13 102.43743 A14 111.69578 A15 113.84285 A16 111.87154 A17 110.00074 A18 112.5803 A19 108.08401 A20 111.61536 A21 111.81666 A22 111.54415 A23 117.70349 A24 110.79712 A25 110.38697 A26 107.63702 A27 110.96281 D1 169.06577 D2 3.88864 D3 0.77572 D4 -5.38835 D5 179.71289 D6 179.467 D7 176.64838 D8 177.66858 D9 -46.53935 D10 -141.81101 D11 -28.24623 D12 40.2335 D13 82.59195 D14 -156.88835 D15 161.88278 D16 -77.32945 D17 92.77895 D18 180. D19 -149.57684 D20 -22.59878 D21 98.69533 D22 -160.86271 D23 -65.86658 D24 51.96169 D25 -39.06665 D26 76.02022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5297 estimate D2E/DX2 ! ! R2 R(1,25) 1.4613 estimate D2E/DX2 ! ! R3 R(1,28) 1.0977 estimate D2E/DX2 ! ! R4 R(1,29) 1.0964 estimate D2E/DX2 ! ! R5 R(2,3) 1.4266 estimate D2E/DX2 ! ! R6 R(2,7) 1.3904 estimate D2E/DX2 ! ! R7 R(3,4) 1.3434 estimate D2E/DX2 ! ! R8 R(3,11) 1.3936 estimate D2E/DX2 ! ! R9 R(4,5) 1.3374 estimate D2E/DX2 ! ! R10 R(5,6) 1.388 estimate D2E/DX2 ! ! R11 R(5,10) 1.0894 estimate D2E/DX2 ! ! R12 R(6,7) 1.3982 estimate D2E/DX2 ! ! R13 R(6,9) 1.0854 estimate D2E/DX2 ! ! R14 R(7,8) 1.087 estimate D2E/DX2 ! ! R15 R(11,12) 1.4798 estimate D2E/DX2 ! ! R16 R(11,15) 1.4748 estimate D2E/DX2 ! ! R17 R(12,13) 1.5402 estimate D2E/DX2 ! ! R18 R(12,23) 1.0955 estimate D2E/DX2 ! ! R19 R(12,24) 1.0975 estimate D2E/DX2 ! ! R20 R(13,14) 1.5362 estimate D2E/DX2 ! ! R21 R(13,20) 1.4246 estimate D2E/DX2 ! ! R22 R(13,22) 1.0931 estimate D2E/DX2 ! ! R23 R(14,15) 1.5313 estimate D2E/DX2 ! ! R24 R(14,18) 1.0933 estimate D2E/DX2 ! ! R25 R(14,19) 1.0967 estimate D2E/DX2 ! ! R26 R(15,16) 1.0993 estimate D2E/DX2 ! ! R27 R(15,17) 1.0942 estimate D2E/DX2 ! ! R28 R(20,21) 0.9709 estimate D2E/DX2 ! ! R29 R(25,26) 1.018 estimate D2E/DX2 ! ! R30 R(25,27) 1.0188 estimate D2E/DX2 ! ! A1 A(2,1,25) 117.7035 estimate D2E/DX2 ! ! A2 A(2,1,28) 107.637 estimate D2E/DX2 ! ! A3 A(2,1,29) 110.9628 estimate D2E/DX2 ! ! A4 A(25,1,28) 107.6807 estimate D2E/DX2 ! ! A5 A(25,1,29) 106.5817 estimate D2E/DX2 ! ! A6 A(28,1,29) 105.6001 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.0798 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.2146 estimate D2E/DX2 ! ! A9 A(3,2,7) 116.4675 estimate D2E/DX2 ! ! A10 A(2,3,4) 122.3719 estimate D2E/DX2 ! ! A11 A(2,3,11) 121.7946 estimate D2E/DX2 ! ! A12 A(4,3,11) 115.7685 estimate D2E/DX2 ! ! A13 A(3,4,5) 118.9545 estimate D2E/DX2 ! ! A14 A(4,5,6) 123.4452 estimate D2E/DX2 ! ! A15 A(4,5,10) 115.7211 estimate D2E/DX2 ! ! A16 A(6,5,10) 120.8333 estimate D2E/DX2 ! ! A17 A(5,6,7) 117.2881 estimate D2E/DX2 ! ! A18 A(5,6,9) 121.1633 estimate D2E/DX2 ! ! A19 A(7,6,9) 121.5063 estimate D2E/DX2 ! ! A20 A(2,7,6) 121.2276 estimate D2E/DX2 ! ! A21 A(2,7,8) 119.0105 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.7085 estimate D2E/DX2 ! ! A23 A(3,11,12) 122.2959 estimate D2E/DX2 ! ! A24 A(3,11,15) 118.6429 estimate D2E/DX2 ! ! A25 A(12,11,15) 110.3699 estimate D2E/DX2 ! ! A26 A(11,12,13) 104.7457 estimate D2E/DX2 ! ! A27 A(11,12,23) 111.8167 estimate D2E/DX2 ! ! A28 A(11,12,24) 111.5441 estimate D2E/DX2 ! ! A29 A(13,12,23) 110.0949 estimate D2E/DX2 ! ! A30 A(13,12,24) 110.4494 estimate D2E/DX2 ! ! A31 A(23,12,24) 108.1838 estimate D2E/DX2 ! ! A32 A(12,13,14) 102.3484 estimate D2E/DX2 ! ! A33 A(12,13,20) 112.5803 estimate D2E/DX2 ! ! A34 A(12,13,22) 111.6154 estimate D2E/DX2 ! ! A35 A(14,13,20) 112.5059 estimate D2E/DX2 ! ! A36 A(14,13,22) 113.1692 estimate D2E/DX2 ! ! A37 A(20,13,22) 104.8825 estimate D2E/DX2 ! ! A38 A(13,14,15) 102.4374 estimate D2E/DX2 ! ! A39 A(13,14,18) 111.8715 estimate D2E/DX2 ! ! A40 A(13,14,19) 110.0007 estimate D2E/DX2 ! ! A41 A(15,14,18) 113.284 estimate D2E/DX2 ! ! A42 A(15,14,19) 110.5452 estimate D2E/DX2 ! ! A43 A(18,14,19) 108.5995 estimate D2E/DX2 ! ! A44 A(11,15,14) 103.2851 estimate D2E/DX2 ! ! A45 A(11,15,16) 111.3135 estimate D2E/DX2 ! ! A46 A(11,15,17) 110.4179 estimate D2E/DX2 ! ! A47 A(14,15,16) 111.6958 estimate D2E/DX2 ! ! A48 A(14,15,17) 113.8428 estimate D2E/DX2 ! ! A49 A(16,15,17) 106.3889 estimate D2E/DX2 ! ! A50 A(13,20,21) 108.084 estimate D2E/DX2 ! ! A51 A(1,25,26) 110.7971 estimate D2E/DX2 ! ! A52 A(1,25,27) 110.387 estimate D2E/DX2 ! ! A53 A(26,25,27) 106.5817 estimate D2E/DX2 ! ! D1 D(25,1,2,3) -160.8627 estimate D2E/DX2 ! ! D2 D(25,1,2,7) 13.3314 estimate D2E/DX2 ! ! D3 D(28,1,2,3) -39.0667 estimate D2E/DX2 ! ! D4 D(28,1,2,7) 135.1275 estimate D2E/DX2 ! ! D5 D(29,1,2,3) 76.0202 estimate D2E/DX2 ! ! D6 D(29,1,2,7) -109.7856 estimate D2E/DX2 ! ! D7 D(2,1,25,26) -65.8666 estimate D2E/DX2 ! ! D8 D(2,1,25,27) 51.9617 estimate D2E/DX2 ! ! D9 D(28,1,25,26) 172.3598 estimate D2E/DX2 ! ! D10 D(28,1,25,27) -69.8119 estimate D2E/DX2 ! ! D11 D(29,1,25,26) 59.4414 estimate D2E/DX2 ! ! D12 D(29,1,25,27) 177.2696 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 169.0658 estimate D2E/DX2 ! ! D14 D(1,2,3,11) -7.8773 estimate D2E/DX2 ! ! D15 D(7,2,3,4) -5.3884 estimate D2E/DX2 ! ! D16 D(7,2,3,11) 177.6686 estimate D2E/DX2 ! ! D17 D(1,2,7,6) -172.1274 estimate D2E/DX2 ! ! D18 D(1,2,7,8) 5.2072 estimate D2E/DX2 ! ! D19 D(3,2,7,6) 2.3783 estimate D2E/DX2 ! ! D20 D(3,2,7,8) 179.7129 estimate D2E/DX2 ! ! D21 D(2,3,4,5) 3.8886 estimate D2E/DX2 ! ! D22 D(11,3,4,5) -178.9963 estimate D2E/DX2 ! ! D23 D(2,3,11,12) -46.5394 estimate D2E/DX2 ! ! D24 D(2,3,11,15) 168.9293 estimate D2E/DX2 ! ! D25 D(4,3,11,12) 136.3274 estimate D2E/DX2 ! ! D26 D(4,3,11,15) -8.2039 estimate D2E/DX2 ! ! D27 D(3,4,5,6) 0.7757 estimate D2E/DX2 ! ! D28 D(3,4,5,10) -179.4499 estimate D2E/DX2 ! ! D29 D(4,5,6,7) -3.5884 estimate D2E/DX2 ! ! D30 D(4,5,6,9) 178.7432 estimate D2E/DX2 ! ! D31 D(10,5,6,7) 176.6484 estimate D2E/DX2 ! ! D32 D(10,5,6,9) -1.0201 estimate D2E/DX2 ! ! D33 D(5,6,7,2) 1.8071 estimate D2E/DX2 ! ! D34 D(5,6,7,8) -175.5092 estimate D2E/DX2 ! ! D35 D(9,6,7,2) 179.467 estimate D2E/DX2 ! ! D36 D(9,6,7,8) 2.1507 estimate D2E/DX2 ! ! D37 D(3,11,12,13) -141.811 estimate D2E/DX2 ! ! D38 D(3,11,12,23) -22.5988 estimate D2E/DX2 ! ! D39 D(3,11,12,24) 98.6953 estimate D2E/DX2 ! ! D40 D(15,11,12,13) 5.286 estimate D2E/DX2 ! ! D41 D(15,11,12,23) 124.4982 estimate D2E/DX2 ! ! D42 D(15,11,12,24) -114.2076 estimate D2E/DX2 ! ! D43 D(3,11,15,14) 168.4515 estimate D2E/DX2 ! ! D44 D(3,11,15,16) 48.4613 estimate D2E/DX2 ! ! D45 D(3,11,15,17) -69.4698 estimate D2E/DX2 ! ! D46 D(12,11,15,14) 19.9994 estimate D2E/DX2 ! ! D47 D(12,11,15,16) -99.9908 estimate D2E/DX2 ! ! D48 D(12,11,15,17) 142.0781 estimate D2E/DX2 ! ! D49 D(11,12,13,14) -28.2462 estimate D2E/DX2 ! ! D50 D(11,12,13,20) 92.7789 estimate D2E/DX2 ! ! D51 D(11,12,13,22) -149.5768 estimate D2E/DX2 ! ! D52 D(23,12,13,14) -148.6105 estimate D2E/DX2 ! ! D53 D(23,12,13,20) -27.5853 estimate D2E/DX2 ! ! D54 D(23,12,13,22) 90.0589 estimate D2E/DX2 ! ! D55 D(24,12,13,14) 91.9793 estimate D2E/DX2 ! ! D56 D(24,12,13,20) -146.9955 estimate D2E/DX2 ! ! D57 D(24,12,13,22) -29.3513 estimate D2E/DX2 ! ! D58 D(12,13,14,15) 40.2335 estimate D2E/DX2 ! ! D59 D(12,13,14,18) 161.8828 estimate D2E/DX2 ! ! D60 D(12,13,14,19) -77.3295 estimate D2E/DX2 ! ! D61 D(20,13,14,15) -80.843 estimate D2E/DX2 ! ! D62 D(20,13,14,18) 40.8063 estimate D2E/DX2 ! ! D63 D(20,13,14,19) 161.5941 estimate D2E/DX2 ! ! D64 D(22,13,14,15) 160.4899 estimate D2E/DX2 ! ! D65 D(22,13,14,18) -77.8608 estimate D2E/DX2 ! ! D66 D(22,13,14,19) 42.9269 estimate D2E/DX2 ! ! D67 D(12,13,20,21) 180.0 estimate D2E/DX2 ! ! D68 D(14,13,20,21) -64.9754 estimate D2E/DX2 ! ! D69 D(22,13,20,21) 58.4448 estimate D2E/DX2 ! ! D70 D(13,14,15,11) -37.1359 estimate D2E/DX2 ! ! D71 D(13,14,15,16) 82.5919 estimate D2E/DX2 ! ! D72 D(13,14,15,17) -156.8884 estimate D2E/DX2 ! ! D73 D(18,14,15,11) -157.8139 estimate D2E/DX2 ! ! D74 D(18,14,15,16) -38.0861 estimate D2E/DX2 ! ! D75 D(18,14,15,17) 82.4336 estimate D2E/DX2 ! ! D76 D(19,14,15,11) 80.0386 estimate D2E/DX2 ! ! D77 D(19,14,15,16) -160.2336 estimate D2E/DX2 ! ! D78 D(19,14,15,17) -39.7139 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= 171 maximum allowed number of steps= 174. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.529699 3 6 0 1.208813 0.000000 2.287392 4 7 0 1.226600 0.215217 3.613317 5 6 0 0.065690 0.359593 4.261439 6 6 0 -1.172599 0.283844 3.638883 7 6 0 -1.183038 0.120291 2.250279 8 1 0 -2.128363 0.129693 1.713859 9 1 0 -2.093010 0.386731 4.204829 10 1 0 0.141787 0.540995 5.332926 11 7 0 2.454050 -0.162330 1.683227 12 6 0 2.713304 -1.215915 0.677014 13 6 0 4.139853 -1.708695 0.984031 14 6 0 4.790916 -0.463678 1.605253 15 6 0 3.666564 0.093241 2.482999 16 1 0 3.619001 -0.417663 3.455183 17 1 0 3.762635 1.161417 2.699948 18 1 0 5.694447 -0.714218 2.167629 19 1 0 5.055997 0.253043 0.818613 20 8 0 4.154121 -2.828407 1.864677 21 1 0 5.079126 -3.083431 2.012973 22 1 0 4.649235 -2.055179 0.081074 23 1 0 2.002158 -2.044739 0.762908 24 1 0 2.656032 -0.820026 -0.344941 25 7 0 -1.222271 0.424140 -0.679345 26 1 0 -1.980213 -0.232136 -0.502885 27 1 0 -1.531005 1.327427 -0.323343 28 1 0 0.812201 0.659274 -0.332585 29 1 0 0.247326 -0.993463 -0.392233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529699 0.000000 3 C 2.587159 1.426650 0.000000 4 N 3.821901 2.427413 1.343396 0.000000 5 C 4.277088 2.756089 2.309307 1.337392 0.000000 6 C 3.833670 2.429859 2.752856 2.400316 1.388046 7 C 2.545153 1.390427 2.395162 2.770062 2.379359 8 H 2.735701 2.140249 3.388584 3.856298 3.369998 9 H 4.712837 3.418563 3.837728 3.376257 2.159613 10 H 5.362171 3.844128 3.272078 2.059127 1.089395 11 N 2.980263 2.464200 1.393550 2.318280 3.553005 12 C 3.049396 3.093144 2.516995 3.588914 4.726541 13 C 4.585448 4.511737 3.634471 4.370541 5.622990 14 C 5.073925 4.813895 3.675837 4.146996 5.482779 15 C 4.429184 3.789613 2.467285 2.691825 4.024933 16 H 5.020946 4.120570 2.710568 2.479743 3.725613 17 H 4.774519 4.108017 2.835684 2.856749 4.092503 18 H 6.134774 5.774408 4.543717 4.787016 6.100821 19 H 5.128086 5.112023 4.125793 4.740894 6.063626 20 O 5.360376 5.036747 4.105291 4.570752 5.711662 21 H 6.273526 5.961427 4.956024 5.318283 6.484176 22 H 5.083869 5.285609 4.574725 5.417183 6.656986 23 H 2.961693 2.962695 2.671031 3.719372 4.665880 24 H 2.801059 3.352793 3.113850 4.333914 5.414804 25 N 1.461284 2.560023 3.858963 4.946471 5.106306 26 H 2.056217 2.847197 4.243751 5.237070 5.218683 27 H 2.051972 2.745870 4.010562 4.933426 4.950390 28 H 1.097691 2.135980 2.730608 3.992375 4.663919 29 H 1.096351 2.177604 3.015264 4.297012 4.849784 6 7 8 9 10 6 C 0.000000 7 C 1.398241 0.000000 8 H 2.154754 1.086956 0.000000 9 H 1.085374 2.172396 2.504446 0.000000 10 H 2.159518 3.381548 4.291899 2.508130 0.000000 11 N 4.144423 3.691860 4.591811 5.228355 4.377388 12 C 5.110987 4.409319 5.131028 6.173703 5.601513 13 C 6.264231 5.769033 6.572887 7.322085 6.321275 14 C 6.344915 6.036987 6.945524 7.407390 6.043122 15 C 4.978945 4.855258 5.845861 6.018599 4.554846 16 H 4.846162 4.980037 6.030257 5.816879 4.066443 17 H 5.099830 5.074035 6.061410 6.095358 4.519739 18 H 7.093450 6.928423 7.881272 8.124454 6.513578 19 H 6.837417 6.402566 7.240974 7.911550 6.679176 20 O 6.419335 6.109728 6.945697 7.405409 6.283347 21 H 7.284654 7.038099 7.896931 8.263521 6.966768 22 H 7.212682 6.591929 7.305853 8.272010 7.391830 23 H 4.875716 4.128571 4.763787 5.876161 5.570643 24 H 5.634518 4.728406 5.294436 6.686558 6.357041 25 N 4.320792 2.945601 2.575874 4.961324 6.166175 26 H 4.251202 2.887838 2.250960 4.749557 6.257580 27 H 4.112998 2.863877 2.437538 4.658873 5.950637 28 H 4.455663 3.307971 3.621506 5.394687 5.706265 29 H 4.460671 3.204568 3.367639 5.339951 5.928165 11 12 13 14 15 11 N 0.000000 12 C 1.479770 0.000000 13 C 2.392081 1.540173 0.000000 14 C 2.357506 2.396656 1.536186 0.000000 15 C 1.474836 2.425732 2.391209 1.531262 0.000000 16 H 2.135915 3.029144 2.836308 2.190375 1.099284 17 H 2.120949 3.293185 3.365146 2.212838 1.094211 18 H 3.322559 3.370586 2.192408 1.093346 2.205393 19 H 2.773124 2.768771 2.171427 1.096703 2.173991 20 O 3.167197 2.467109 1.424604 2.462672 3.025899 21 H 3.941140 3.296894 1.957257 2.666909 3.508204 22 H 3.311889 2.192564 1.093093 2.208182 3.369064 23 H 2.143516 1.095471 2.175215 3.314585 3.209349 24 H 2.141688 1.097452 2.181198 2.913413 3.138865 25 N 4.409199 4.474175 6.005679 6.493538 5.831863 26 H 4.944356 4.938531 6.468876 7.095496 6.395895 27 H 4.703867 5.048115 6.563984 6.847936 6.034360 28 H 2.726572 2.854788 4.291155 4.565787 4.049110 29 H 3.141329 2.697003 4.190158 4.991476 4.597725 16 17 18 19 20 16 H 0.000000 17 H 1.756275 0.000000 18 H 2.460328 2.744680 0.000000 19 H 3.076735 2.457102 1.778498 0.000000 20 O 2.937304 4.095075 2.633283 3.376827 0.000000 21 H 3.364261 4.497090 2.452694 3.543880 0.970908 22 H 3.889402 4.241586 2.691534 2.457093 2.006055 23 H 3.536934 4.138943 4.168516 3.822151 2.541451 24 H 3.940830 3.797636 3.944132 2.874920 3.340700 25 N 6.421905 6.067330 7.565852 6.456764 6.779138 26 H 6.859440 6.721640 8.140299 7.175654 7.069373 27 H 6.621567 6.098400 7.910779 6.771038 7.374215 28 H 4.835814 4.260688 5.654545 4.415889 5.306628 29 H 5.148042 5.153881 6.025114 5.113046 4.870699 21 22 23 24 25 21 H 0.000000 22 H 2.230323 0.000000 23 H 3.479838 2.733501 0.000000 24 H 4.068678 2.383265 1.776177 0.000000 25 N 7.698002 6.418711 4.309572 4.086687 0.000000 26 H 8.018335 6.900296 4.554892 4.676038 1.017995 27 H 8.282986 7.056979 5.003468 4.705666 1.018813 28 H 6.141345 4.718283 3.150839 2.363935 2.077164 29 H 5.787855 4.552809 2.349249 2.415405 2.061977 26 27 28 29 26 H 0.000000 27 H 1.632869 0.000000 28 H 2.936187 2.436623 0.000000 29 H 2.356649 2.924677 1.747621 0.000000 Stoichiometry C10H15N3O Framework group C1[X(C10H15N3O)] Deg. of freedom 81 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 1.497680 1.879506 -0.158596 2 6 0 1.581888 0.368809 0.066528 3 6 0 0.477722 -0.497929 -0.188249 4 7 0 0.601359 -1.835561 -0.201142 5 6 0 1.782791 -2.379603 0.110074 6 6 0 2.898577 -1.634131 0.464992 7 6 0 2.780730 -0.241665 0.417790 8 1 0 3.650256 0.379573 0.616438 9 1 0 3.834494 -2.115490 0.730303 10 1 0 1.826540 -3.467518 0.073905 11 7 0 -0.786858 -0.003356 -0.501644 12 6 0 -1.418483 1.094361 0.263724 13 6 0 -2.908428 0.711891 0.340624 14 6 0 -3.100871 -0.118335 -0.937483 15 6 0 -1.812051 -0.943403 -0.991983 16 1 0 -1.873702 -1.836097 -0.353452 17 1 0 -1.556122 -1.298271 -1.994911 18 1 0 -4.004989 -0.731494 -0.892602 19 1 0 -3.170640 0.544525 -1.808406 20 8 0 -3.224695 -0.021684 1.520175 21 1 0 -4.173369 -0.227460 1.501830 22 1 0 -3.549678 1.596272 0.379622 23 1 0 -0.999612 1.181023 1.272235 24 1 0 -1.296271 2.060608 -0.242073 25 7 0 2.751957 2.618093 -0.287562 26 1 0 3.274296 2.598706 0.585993 27 1 0 3.347548 2.185819 -0.992113 28 1 0 0.916252 2.047393 -1.074392 29 1 0 0.930020 2.364653 0.644136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0915400 0.4735503 0.3734731 Standard basis: 6-31G(d) (6D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 240 symmetry adapted basis functions of A symmetry. 240 basis functions, 452 primitive gaussians, 240 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 912.6986817808 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 240 RedAO= T EigKep= 6.95D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -629.542877632 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0095 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14503 -14.33981 -14.31600 -14.30944 -10.24521 Alpha occ. eigenvalues -- -10.24222 -10.21924 -10.21260 -10.20778 -10.20380 Alpha occ. eigenvalues -- -10.19266 -10.18896 -10.18765 -10.17802 -1.02147 Alpha occ. eigenvalues -- -0.95858 -0.90234 -0.88361 -0.78891 -0.78700 Alpha occ. eigenvalues -- -0.73205 -0.72940 -0.66960 -0.63200 -0.60203 Alpha occ. eigenvalues -- -0.58398 -0.57401 -0.52709 -0.51857 -0.49716 Alpha occ. eigenvalues -- -0.48546 -0.47341 -0.46625 -0.43952 -0.42797 Alpha occ. eigenvalues -- -0.42206 -0.41053 -0.40243 -0.39266 -0.38739 Alpha occ. eigenvalues -- -0.37695 -0.36502 -0.36138 -0.35715 -0.35361 Alpha occ. eigenvalues -- -0.31987 -0.28123 -0.26763 -0.26104 -0.25064 Alpha occ. eigenvalues -- -0.23163 -0.19497 Alpha virt. eigenvalues -- -0.00457 0.01007 0.06191 0.07954 0.10127 Alpha virt. eigenvalues -- 0.11280 0.12152 0.13436 0.13616 0.15013 Alpha virt. eigenvalues -- 0.15441 0.15861 0.16735 0.17397 0.17591 Alpha virt. eigenvalues -- 0.18459 0.19387 0.19719 0.20583 0.21957 Alpha virt. eigenvalues -- 0.22955 0.24029 0.24999 0.25764 0.27885 Alpha virt. eigenvalues -- 0.28861 0.30240 0.31845 0.37366 0.38472 Alpha virt. eigenvalues -- 0.38987 0.46664 0.47463 0.51625 0.52779 Alpha virt. eigenvalues -- 0.53814 0.54706 0.56440 0.56831 0.57004 Alpha virt. eigenvalues -- 0.57383 0.58061 0.60226 0.61101 0.62141 Alpha virt. eigenvalues -- 0.62795 0.63776 0.64502 0.65128 0.65836 Alpha virt. eigenvalues -- 0.66712 0.68258 0.69178 0.70493 0.72124 Alpha virt. eigenvalues -- 0.73830 0.74364 0.74437 0.79964 0.80950 Alpha virt. eigenvalues -- 0.82208 0.83046 0.83529 0.84683 0.85232 Alpha virt. eigenvalues -- 0.85598 0.86340 0.86842 0.88410 0.89919 Alpha virt. eigenvalues -- 0.90313 0.90950 0.91882 0.91979 0.93039 Alpha virt. eigenvalues -- 0.93610 0.95850 0.97634 0.98101 0.99229 Alpha virt. eigenvalues -- 1.00645 1.01019 1.02800 1.05139 1.06818 Alpha virt. eigenvalues -- 1.08742 1.09810 1.13043 1.14792 1.16027 Alpha virt. eigenvalues -- 1.19973 1.23056 1.25246 1.27988 1.29869 Alpha virt. eigenvalues -- 1.35124 1.36529 1.40035 1.41033 1.44374 Alpha virt. eigenvalues -- 1.45213 1.45734 1.49489 1.49924 1.52865 Alpha virt. eigenvalues -- 1.55827 1.57511 1.62041 1.62541 1.64961 Alpha virt. eigenvalues -- 1.68611 1.70876 1.73756 1.74802 1.76798 Alpha virt. eigenvalues -- 1.78403 1.79612 1.82243 1.83549 1.85563 Alpha virt. eigenvalues -- 1.87704 1.88233 1.90823 1.91094 1.93258 Alpha virt. eigenvalues -- 1.95085 2.00624 2.02360 2.03022 2.05011 Alpha virt. eigenvalues -- 2.06962 2.07844 2.11410 2.11832 2.13806 Alpha virt. eigenvalues -- 2.15917 2.17790 2.19275 2.20243 2.20633 Alpha virt. eigenvalues -- 2.21776 2.24412 2.25705 2.28302 2.30473 Alpha virt. eigenvalues -- 2.33407 2.34144 2.37298 2.38162 2.38863 Alpha virt. eigenvalues -- 2.40892 2.44377 2.47629 2.48547 2.53396 Alpha virt. eigenvalues -- 2.55661 2.57436 2.60180 2.62111 2.66746 Alpha virt. eigenvalues -- 2.67834 2.68750 2.70494 2.72551 2.74894 Alpha virt. eigenvalues -- 2.77563 2.80216 2.83166 2.88048 2.90647 Alpha virt. eigenvalues -- 2.97727 2.98720 3.23732 3.42364 3.77596 Alpha virt. eigenvalues -- 3.80137 4.08907 4.09557 4.15273 4.22537 Alpha virt. eigenvalues -- 4.25014 4.27258 4.33249 4.40125 4.43594 Alpha virt. eigenvalues -- 4.55424 4.60149 4.68414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.050632 0.309370 -0.040575 0.005237 0.000102 0.007321 2 C 0.309370 4.969869 0.443641 -0.042354 -0.038258 -0.023795 3 C -0.040575 0.443641 4.587091 0.431798 -0.052287 -0.041224 4 N 0.005237 -0.042354 0.431798 6.866836 0.464491 -0.026145 5 C 0.000102 -0.038258 -0.052287 0.464491 4.761860 0.506178 6 C 0.007321 -0.023795 -0.041224 -0.026145 0.506178 4.986150 7 C -0.066737 0.549572 -0.016462 -0.052189 -0.028947 0.501646 8 H -0.015633 -0.052109 0.006830 -0.000259 0.005123 -0.044420 9 H -0.000119 0.004340 0.000806 0.004607 -0.036871 0.351067 10 H 0.000021 0.000927 0.004259 -0.056080 0.374967 -0.065559 11 N -0.008581 -0.090833 0.290360 -0.099098 0.004283 0.000442 12 C -0.003154 -0.009694 -0.025860 0.002808 -0.000075 -0.000007 13 C 0.000212 0.000186 0.002843 -0.000213 0.000006 -0.000000 14 C -0.000022 -0.000256 0.005326 0.001491 -0.000006 0.000001 15 C -0.000084 0.005790 -0.030972 -0.007489 0.000443 0.000026 16 H 0.000007 0.000302 -0.004246 0.011880 -0.000497 0.000010 17 H -0.000013 0.000050 -0.001359 0.002579 0.000118 -0.000013 18 H 0.000000 0.000004 -0.000064 0.000006 -0.000000 -0.000000 19 H -0.000005 0.000014 -0.000238 -0.000032 -0.000000 -0.000000 20 O -0.000001 0.000028 0.000089 -0.000051 -0.000001 0.000000 21 H 0.000000 -0.000000 0.000002 0.000002 0.000000 -0.000000 22 H -0.000003 0.000012 -0.000105 -0.000001 -0.000000 0.000000 23 H -0.000824 0.003995 -0.000068 0.000625 -0.000051 -0.000036 24 H 0.001416 0.000195 -0.000534 -0.000183 0.000005 0.000001 25 N 0.338418 -0.060994 0.003104 -0.000063 -0.000027 0.000687 26 H -0.038583 -0.003795 -0.000002 -0.000000 -0.000001 0.000089 27 H -0.045832 0.001250 0.000426 -0.000013 -0.000012 -0.000192 28 H 0.372966 -0.053237 -0.004831 -0.000017 -0.000008 -0.000022 29 H 0.361347 -0.035746 -0.000786 -0.000163 0.000024 -0.000165 7 8 9 10 11 12 1 C -0.066737 -0.015633 -0.000119 0.000021 -0.008581 -0.003154 2 C 0.549572 -0.052109 0.004340 0.000927 -0.090833 -0.009694 3 C -0.016462 0.006830 0.000806 0.004259 0.290360 -0.025860 4 N -0.052189 -0.000259 0.004607 -0.056080 -0.099098 0.002808 5 C -0.028947 0.005123 -0.036871 0.374967 0.004283 -0.000075 6 C 0.501646 -0.044420 0.351067 -0.065559 0.000442 -0.000007 7 C 4.981445 0.339250 -0.041202 0.003680 0.004223 -0.000051 8 H 0.339250 0.634712 -0.005472 -0.000209 -0.000116 -0.000005 9 H -0.041202 -0.005472 0.600187 -0.001938 0.000013 -0.000000 10 H 0.003680 -0.000209 -0.001938 0.608666 -0.000119 0.000003 11 N 0.004223 -0.000116 0.000013 -0.000119 7.044415 0.314481 12 C -0.000051 -0.000005 -0.000000 0.000003 0.314481 4.983802 13 C 0.000004 -0.000000 0.000000 -0.000000 -0.041492 0.362948 14 C 0.000004 -0.000000 -0.000000 -0.000001 -0.053806 -0.067820 15 C -0.000060 0.000003 -0.000001 -0.000044 0.309504 -0.085321 16 H 0.000013 -0.000000 -0.000000 0.000004 -0.047933 0.003166 17 H 0.000008 0.000000 -0.000000 -0.000011 -0.043597 0.004638 18 H -0.000000 0.000000 -0.000000 0.000000 0.003334 0.005391 19 H -0.000000 -0.000000 0.000000 0.000000 -0.000981 0.002868 20 O -0.000000 -0.000000 0.000000 -0.000000 -0.001165 -0.038293 21 H 0.000000 0.000000 -0.000000 -0.000000 -0.000100 0.006553 22 H -0.000000 0.000000 -0.000000 0.000000 0.003488 -0.046920 23 H 0.000093 -0.000001 -0.000000 0.000001 -0.042458 0.357174 24 H -0.000022 0.000001 0.000000 -0.000000 -0.051379 0.360980 25 N -0.010648 0.015876 0.000000 -0.000000 0.000101 0.000068 26 H 0.001040 0.005663 0.000003 -0.000000 -0.000001 -0.000009 27 H 0.001935 0.003574 0.000003 -0.000000 -0.000012 0.000001 28 H 0.002906 0.000347 0.000003 0.000000 0.011549 -0.003124 29 H -0.000665 0.000642 0.000002 -0.000000 -0.000221 0.003433 13 14 15 16 17 18 1 C 0.000212 -0.000022 -0.000084 0.000007 -0.000013 0.000000 2 C 0.000186 -0.000256 0.005790 0.000302 0.000050 0.000004 3 C 0.002843 0.005326 -0.030972 -0.004246 -0.001359 -0.000064 4 N -0.000213 0.001491 -0.007489 0.011880 0.002579 0.000006 5 C 0.000006 -0.000006 0.000443 -0.000497 0.000118 -0.000000 6 C -0.000000 0.000001 0.000026 0.000010 -0.000013 -0.000000 7 C 0.000004 0.000004 -0.000060 0.000013 0.000008 -0.000000 8 H -0.000000 -0.000000 0.000003 -0.000000 0.000000 0.000000 9 H 0.000000 -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 10 H -0.000000 -0.000001 -0.000044 0.000004 -0.000011 0.000000 11 N -0.041492 -0.053806 0.309504 -0.047933 -0.043597 0.003334 12 C 0.362948 -0.067820 -0.085321 0.003166 0.004638 0.005391 13 C 4.798188 0.348235 -0.048117 -0.007866 0.005249 -0.029486 14 C 0.348235 5.230248 0.325342 -0.032644 -0.031516 0.364042 15 C -0.048117 0.325342 4.896878 0.371834 0.380819 -0.029003 16 H -0.007866 -0.032644 0.371834 0.577146 -0.047953 -0.002724 17 H 0.005249 -0.031516 0.380819 -0.047953 0.588897 0.001078 18 H -0.029486 0.364042 -0.029003 -0.002724 0.001078 0.579128 19 H -0.028335 0.338217 -0.026415 0.005204 -0.007229 -0.030006 20 O 0.230092 -0.054656 0.006277 0.005234 0.000063 -0.002565 21 H -0.021462 -0.003897 -0.000729 0.000152 -0.000017 0.004666 22 H 0.374900 -0.057307 0.007445 -0.000002 -0.000093 -0.000529 23 H -0.023446 0.006851 0.003264 0.000731 -0.000264 -0.000154 24 H -0.028769 -0.002977 0.004882 -0.000474 0.000232 -0.000136 25 N -0.000002 0.000000 0.000001 0.000000 -0.000000 -0.000000 26 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 27 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 28 H 0.000050 0.000061 -0.000109 0.000026 -0.000083 0.000000 29 H 0.000086 -0.000003 -0.000011 -0.000005 0.000003 -0.000000 19 20 21 22 23 24 1 C -0.000005 -0.000001 0.000000 -0.000003 -0.000824 0.001416 2 C 0.000014 0.000028 -0.000000 0.000012 0.003995 0.000195 3 C -0.000238 0.000089 0.000002 -0.000105 -0.000068 -0.000534 4 N -0.000032 -0.000051 0.000002 -0.000001 0.000625 -0.000183 5 C -0.000000 -0.000001 0.000000 -0.000000 -0.000051 0.000005 6 C -0.000000 0.000000 -0.000000 0.000000 -0.000036 0.000001 7 C -0.000000 -0.000000 0.000000 -0.000000 0.000093 -0.000022 8 H -0.000000 -0.000000 0.000000 0.000000 -0.000001 0.000001 9 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 H 0.000000 -0.000000 -0.000000 0.000000 0.000001 -0.000000 11 N -0.000981 -0.001165 -0.000100 0.003488 -0.042458 -0.051379 12 C 0.002868 -0.038293 0.006553 -0.046920 0.357174 0.360980 13 C -0.028335 0.230092 -0.021462 0.374900 -0.023446 -0.028769 14 C 0.338217 -0.054656 -0.003897 -0.057307 0.006851 -0.002977 15 C -0.026415 0.006277 -0.000729 0.007445 0.003264 0.004882 16 H 0.005204 0.005234 0.000152 -0.000002 0.000731 -0.000474 17 H -0.007229 0.000063 -0.000017 -0.000093 -0.000264 0.000232 18 H -0.030006 -0.002565 0.004666 -0.000529 -0.000154 -0.000136 19 H 0.599841 0.003663 -0.000053 -0.001358 -0.000054 0.000026 20 O 0.003663 8.288023 0.232435 -0.044373 0.000989 0.002508 21 H -0.000053 0.232435 0.395034 -0.004610 -0.000051 -0.000274 22 H -0.001358 -0.044373 -0.004610 0.649889 0.000879 0.000208 23 H -0.000054 0.000989 -0.000051 0.000879 0.572084 -0.047560 24 H 0.000026 0.002508 -0.000274 0.000208 -0.047560 0.611665 25 N 0.000000 0.000000 -0.000000 -0.000000 0.000075 -0.000051 26 H 0.000000 -0.000000 0.000000 -0.000000 0.000002 0.000006 27 H -0.000000 -0.000000 0.000000 0.000000 -0.000004 0.000004 28 H 0.000021 -0.000001 0.000000 -0.000018 0.001015 -0.001966 29 H -0.000002 -0.000004 0.000000 0.000013 -0.000605 0.001831 25 26 27 28 29 1 C 0.338418 -0.038583 -0.045832 0.372966 0.361347 2 C -0.060994 -0.003795 0.001250 -0.053237 -0.035746 3 C 0.003104 -0.000002 0.000426 -0.004831 -0.000786 4 N -0.000063 -0.000000 -0.000013 -0.000017 -0.000163 5 C -0.000027 -0.000001 -0.000012 -0.000008 0.000024 6 C 0.000687 0.000089 -0.000192 -0.000022 -0.000165 7 C -0.010648 0.001040 0.001935 0.002906 -0.000665 8 H 0.015876 0.005663 0.003574 0.000347 0.000642 9 H 0.000000 0.000003 0.000003 0.000003 0.000002 10 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 11 N 0.000101 -0.000001 -0.000012 0.011549 -0.000221 12 C 0.000068 -0.000009 0.000001 -0.003124 0.003433 13 C -0.000002 0.000000 0.000000 0.000050 0.000086 14 C 0.000000 -0.000000 -0.000000 0.000061 -0.000003 15 C 0.000001 0.000000 -0.000000 -0.000109 -0.000011 16 H 0.000000 -0.000000 -0.000000 0.000026 -0.000005 17 H -0.000000 0.000000 0.000000 -0.000083 0.000003 18 H -0.000000 0.000000 0.000000 0.000000 -0.000000 19 H 0.000000 0.000000 -0.000000 0.000021 -0.000002 20 O 0.000000 -0.000000 -0.000000 -0.000001 -0.000004 21 H -0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 0.000000 -0.000018 0.000013 23 H 0.000075 0.000002 -0.000004 0.001015 -0.000605 24 H -0.000051 0.000006 0.000004 -0.001966 0.001831 25 N 6.862850 0.317297 0.316762 -0.036524 -0.037884 26 H 0.317297 0.454937 -0.037578 0.006257 -0.006801 27 H 0.316762 -0.037578 0.458095 -0.005211 0.006982 28 H -0.036524 0.006257 -0.005211 0.584616 -0.040390 29 H -0.037884 -0.006801 0.006982 -0.040390 0.591965 Mulliken charges: 1 1 C -0.226883 2 C 0.121527 3 C 0.443039 4 N -0.508010 5 C 0.039440 6 C -0.152039 7 C -0.168839 8 H 0.106201 9 H 0.124571 10 H 0.131433 11 N -0.504304 12 C -0.127982 13 C 0.106189 14 C -0.314909 15 C -0.084153 16 H 0.168635 17 H 0.148414 18 H 0.137018 19 H 0.144854 20 O -0.628292 21 H 0.392345 22 H 0.118484 23 H 0.167798 24 H 0.150363 25 N -0.709048 26 H 0.301478 27 H 0.299822 28 H 0.165723 29 H 0.157122 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.095963 2 C 0.121527 3 C 0.443039 4 N -0.508010 5 C 0.170873 6 C -0.027468 7 C -0.062637 11 N -0.504304 12 C 0.190179 13 C 0.224673 14 C -0.033037 15 C 0.232896 20 O -0.235946 25 N -0.107748 Electronic spatial extent (au): = 3083.5619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1283 Y= 0.6292 Z= -0.1951 Tot= 1.3065 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.7789 YY= -88.7592 ZZ= -85.4333 XY= -2.9403 XZ= 3.3228 YZ= 1.7739 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.2116 YY= -9.7687 ZZ= -6.4428 XY= -2.9403 XZ= 3.3228 YZ= 1.7739 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -44.8195 YYY= -30.0380 ZZZ= -3.3620 XYY= -15.1263 XXY= -5.0671 XXZ= 13.3652 XZZ= -0.6036 YZZ= 5.5728 YYZ= 11.3021 XYZ= 3.7125 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2147.3846 YYYY= -1195.5129 ZZZZ= -319.2735 XXXY= 51.7953 XXXZ= -65.5930 YYYX= -93.4429 YYYZ= 22.4889 ZZZX= -17.4219 ZZZY= 0.4985 XXYY= -619.1230 XXZZ= -482.5912 YYZZ= -233.2204 XXYZ= -0.0786 YYXZ= 17.8755 ZZXY= 21.6612 N-N= 9.126986817808D+02 E-N=-3.289150738462D+03 KE= 6.236193398270D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076959 -0.000084817 0.000495284 2 6 -0.000063097 0.000013356 0.000113776 3 6 0.001163004 -0.001108037 0.000232469 4 7 -0.000619516 0.000932451 0.000002798 5 6 0.000696037 -0.000050380 -0.000555421 6 6 -0.000256232 -0.000086497 -0.000142287 7 6 -0.000027586 0.000063519 0.000026968 8 1 -0.000079080 -0.000009504 -0.000000752 9 1 -0.000071745 -0.000023579 0.000004672 10 1 0.000013137 0.000002821 0.000046082 11 7 0.000380128 0.000680105 -0.001018592 12 6 0.001053429 -0.007020539 0.009141085 13 6 0.012350964 -0.001840163 -0.009134065 14 6 -0.003286448 -0.000101603 0.000486842 15 6 -0.000138407 -0.001387412 0.004556983 16 1 -0.000105958 -0.001174635 -0.002975945 17 1 0.000145146 0.000799012 -0.001342151 18 1 0.001029759 0.001132729 0.000921234 19 1 0.000656175 -0.000414235 -0.000376898 20 8 -0.013398556 0.000430394 0.008998393 21 1 -0.001661490 0.002676686 -0.001333533 22 1 0.000075275 0.007594826 -0.008885531 23 1 -0.000300384 0.000129222 0.000637037 24 1 0.002289591 -0.001150342 0.000439993 25 7 -0.000033905 0.000031253 -0.000517998 26 1 0.000039519 0.000031057 0.000144971 27 1 0.000014620 -0.000072956 0.000144470 28 1 0.000110219 0.000104753 -0.000026127 29 1 -0.000051556 -0.000097484 -0.000083756 ------------------------------------------------------------------- Cartesian Forces: Max 0.013398556 RMS 0.003120374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010490825 RMS 0.001935957 Search for a local minimum. Step number 1 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00373 0.00458 0.00602 0.00881 0.01330 Eigenvalues --- 0.01366 0.01375 0.01777 0.01894 0.01966 Eigenvalues --- 0.02158 0.02194 0.02200 0.02329 0.02414 Eigenvalues --- 0.02524 0.03323 0.04271 0.04288 0.04739 Eigenvalues --- 0.04935 0.05162 0.05603 0.05811 0.05968 Eigenvalues --- 0.06266 0.06592 0.06655 0.06981 0.08164 Eigenvalues --- 0.08300 0.09338 0.10195 0.10795 0.13275 Eigenvalues --- 0.13752 0.15980 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.19421 0.19762 0.21056 Eigenvalues --- 0.22033 0.22078 0.23273 0.24829 0.24885 Eigenvalues --- 0.24981 0.27074 0.27485 0.28258 0.29451 Eigenvalues --- 0.33104 0.33761 0.33939 0.33966 0.34049 Eigenvalues --- 0.34089 0.34137 0.34188 0.34331 0.34429 Eigenvalues --- 0.34458 0.34883 0.35167 0.35353 0.36804 Eigenvalues --- 0.39770 0.41774 0.44069 0.44528 0.44659 Eigenvalues --- 0.45461 0.46706 0.47134 0.53192 0.54703 Eigenvalues --- 0.56570 RFO step: Lambda=-6.02103289D-03 EMin= 3.73093254D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03718507 RMS(Int)= 0.00099753 Iteration 2 RMS(Cart)= 0.00117279 RMS(Int)= 0.00045205 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00045205 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89071 -0.00016 0.00000 -0.00052 -0.00052 2.89019 R2 2.76143 0.00009 0.00000 0.00023 0.00023 2.76166 R3 2.07434 0.00015 0.00000 0.00044 0.00044 2.07478 R4 2.07180 0.00011 0.00000 0.00031 0.00031 2.07211 R5 2.69598 -0.00007 0.00000 -0.00019 -0.00018 2.69579 R6 2.62753 -0.00006 0.00000 -0.00010 -0.00010 2.62743 R7 2.53865 -0.00028 0.00000 -0.00052 -0.00052 2.53813 R8 2.63343 -0.00090 0.00000 -0.00191 -0.00191 2.63152 R9 2.52730 -0.00050 0.00000 -0.00087 -0.00087 2.52643 R10 2.62303 0.00030 0.00000 0.00064 0.00063 2.62366 R11 2.05866 0.00005 0.00000 0.00013 0.00013 2.05879 R12 2.64229 -0.00023 0.00000 -0.00046 -0.00046 2.64183 R13 2.05106 0.00006 0.00000 0.00017 0.00017 2.05123 R14 2.05405 0.00007 0.00000 0.00019 0.00019 2.05424 R15 2.79636 -0.00118 0.00000 -0.00413 -0.00442 2.79194 R16 2.78704 -0.00066 0.00000 -0.00488 -0.00525 2.78178 R17 2.91050 -0.00778 0.00000 -0.02410 -0.02388 2.88662 R18 2.07014 0.00015 0.00000 0.00042 0.00042 2.07056 R19 2.07388 -0.00094 0.00000 -0.00273 -0.00273 2.07115 R20 2.90297 -0.00098 0.00000 0.00199 0.00229 2.90526 R21 2.69211 0.00214 0.00000 0.00506 0.00506 2.69717 R22 2.06565 0.00497 0.00000 0.01417 0.01417 2.07982 R23 2.89367 -0.00007 0.00000 -0.00367 -0.00355 2.89011 R24 2.06612 0.00107 0.00000 0.00304 0.00304 2.06917 R25 2.07247 0.00016 0.00000 0.00046 0.00046 2.07293 R26 2.07735 -0.00208 0.00000 -0.00606 -0.00606 2.07129 R27 2.06776 0.00053 0.00000 0.00151 0.00151 2.06927 R28 1.83475 -0.00249 0.00000 -0.00463 -0.00463 1.83012 R29 1.92373 -0.00002 0.00000 -0.00005 -0.00005 1.92368 R30 1.92528 -0.00002 0.00000 -0.00004 -0.00004 1.92524 A1 2.05431 0.00016 0.00000 0.00067 0.00067 2.05498 A2 1.87862 -0.00006 0.00000 -0.00029 -0.00029 1.87833 A3 1.93667 0.00001 0.00000 0.00026 0.00026 1.93692 A4 1.87938 -0.00004 0.00000 -0.00019 -0.00019 1.87920 A5 1.86020 -0.00011 0.00000 -0.00069 -0.00069 1.85951 A6 1.84307 0.00004 0.00000 0.00021 0.00021 1.84328 A7 2.13069 -0.00046 0.00000 -0.00176 -0.00176 2.12894 A8 2.11559 0.00018 0.00000 0.00077 0.00077 2.11636 A9 2.03274 0.00029 0.00000 0.00119 0.00119 2.03393 A10 2.13579 -0.00010 0.00000 -0.00070 -0.00071 2.13508 A11 2.12572 -0.00078 0.00000 -0.00316 -0.00318 2.12253 A12 2.02054 0.00087 0.00000 0.00329 0.00327 2.02381 A13 2.07615 -0.00010 0.00000 -0.00064 -0.00064 2.07551 A14 2.15452 0.00028 0.00000 0.00115 0.00115 2.15567 A15 2.01971 -0.00015 0.00000 -0.00064 -0.00064 2.01908 A16 2.10894 -0.00013 0.00000 -0.00051 -0.00051 2.10843 A17 2.04706 -0.00014 0.00000 -0.00057 -0.00058 2.04649 A18 2.11470 0.00011 0.00000 0.00048 0.00048 2.11518 A19 2.12068 0.00003 0.00000 0.00003 0.00003 2.12072 A20 2.11582 -0.00024 0.00000 -0.00095 -0.00095 2.11487 A21 2.07713 0.00016 0.00000 0.00072 0.00072 2.07785 A22 2.08931 0.00008 0.00000 0.00025 0.00025 2.08956 A23 2.13447 -0.00009 0.00000 -0.00334 -0.00316 2.13131 A24 2.07071 0.00058 0.00000 -0.00152 -0.00137 2.06934 A25 1.92632 -0.00076 0.00000 -0.00336 -0.00373 1.92258 A26 1.82816 0.00036 0.00000 0.01199 0.01226 1.84042 A27 1.95157 0.00010 0.00000 -0.00176 -0.00169 1.94988 A28 1.94681 0.00048 0.00000 0.00522 0.00497 1.95178 A29 1.92152 0.00093 0.00000 0.00619 0.00598 1.92750 A30 1.92771 -0.00251 0.00000 -0.02683 -0.02680 1.90091 A31 1.88816 0.00058 0.00000 0.00460 0.00463 1.89279 A32 1.78632 0.00352 0.00000 0.00220 0.00124 1.78755 A33 1.96490 -0.01049 0.00000 -0.09962 -0.09982 1.86507 A34 1.94806 -0.00071 0.00000 -0.01206 -0.01092 1.93713 A35 1.96360 0.00081 0.00000 -0.00789 -0.01110 1.95250 A36 1.97517 -0.00216 0.00000 -0.00364 -0.00436 1.97081 A37 1.83055 0.00821 0.00000 0.11162 0.11171 1.94225 A38 1.78787 -0.00229 0.00000 0.00376 0.00390 1.79177 A39 1.95253 0.00263 0.00000 0.00820 0.00809 1.96062 A40 1.91988 -0.00078 0.00000 -0.00296 -0.00293 1.91694 A41 1.97718 -0.00104 0.00000 -0.00989 -0.01011 1.96707 A42 1.92938 0.00223 0.00000 0.00748 0.00762 1.93700 A43 1.89542 -0.00074 0.00000 -0.00583 -0.00579 1.88963 A44 1.80267 0.00083 0.00000 -0.00510 -0.00530 1.79737 A45 1.94279 -0.00152 0.00000 -0.00507 -0.00496 1.93783 A46 1.92716 0.00059 0.00000 -0.00114 -0.00121 1.92595 A47 1.94946 -0.00045 0.00000 -0.00422 -0.00435 1.94511 A48 1.98693 -0.00093 0.00000 -0.00364 -0.00346 1.98347 A49 1.85684 0.00136 0.00000 0.01793 0.01792 1.87476 A50 1.88642 -0.00419 0.00000 -0.02526 -0.02526 1.86116 A51 1.93377 -0.00015 0.00000 -0.00158 -0.00159 1.93219 A52 1.92662 -0.00018 0.00000 -0.00172 -0.00172 1.92489 A53 1.86020 0.00003 0.00000 -0.00111 -0.00111 1.85909 D1 -2.80758 -0.00003 0.00000 0.00011 0.00011 -2.80748 D2 0.23268 0.00003 0.00000 0.00264 0.00264 0.23532 D3 -0.68184 -0.00002 0.00000 0.00009 0.00009 -0.68175 D4 2.35842 0.00004 0.00000 0.00262 0.00262 2.36104 D5 1.32680 -0.00000 0.00000 0.00031 0.00031 1.32711 D6 -1.91612 0.00006 0.00000 0.00284 0.00284 -1.91328 D7 -1.14959 0.00007 0.00000 0.00152 0.00151 -1.14807 D8 0.90690 -0.00010 0.00000 -0.00191 -0.00191 0.90499 D9 3.00825 0.00007 0.00000 0.00159 0.00159 3.00983 D10 -1.21845 -0.00009 0.00000 -0.00184 -0.00184 -1.22029 D11 1.03745 0.00010 0.00000 0.00176 0.00176 1.03921 D12 3.09394 -0.00006 0.00000 -0.00167 -0.00167 3.09227 D13 2.95075 -0.00010 0.00000 -0.00374 -0.00374 2.94702 D14 -0.13748 0.00021 0.00000 0.00935 0.00934 -0.12815 D15 -0.09404 -0.00015 0.00000 -0.00614 -0.00614 -0.10019 D16 3.10090 0.00016 0.00000 0.00695 0.00693 3.10783 D17 -3.00419 0.00001 0.00000 -0.00049 -0.00050 -3.00469 D18 0.09088 0.00003 0.00000 0.00009 0.00008 0.09096 D19 0.04151 0.00002 0.00000 0.00174 0.00174 0.04325 D20 3.13658 0.00004 0.00000 0.00232 0.00232 3.13890 D21 0.06787 0.00016 0.00000 0.00620 0.00620 0.07407 D22 -3.12408 -0.00018 0.00000 -0.00633 -0.00636 -3.13043 D23 -0.81226 0.00006 0.00000 0.01067 0.01068 -0.80158 D24 2.94837 0.00082 0.00000 0.02693 0.02691 2.97528 D25 2.37936 0.00037 0.00000 0.02305 0.02307 2.40243 D26 -0.14319 0.00113 0.00000 0.03931 0.03929 -0.10389 D27 0.01354 -0.00006 0.00000 -0.00189 -0.00190 0.01164 D28 -3.13199 -0.00007 0.00000 -0.00232 -0.00232 -3.13431 D29 -0.06263 -0.00006 0.00000 -0.00229 -0.00229 -0.06492 D30 3.11966 -0.00001 0.00000 -0.00072 -0.00072 3.11894 D31 3.08310 -0.00005 0.00000 -0.00184 -0.00184 3.08125 D32 -0.01780 -0.00001 0.00000 -0.00027 -0.00027 -0.01808 D33 0.03154 0.00007 0.00000 0.00218 0.00218 0.03372 D34 -3.06321 0.00004 0.00000 0.00159 0.00158 -3.06163 D35 3.13229 0.00002 0.00000 0.00061 0.00061 3.13290 D36 0.03754 0.00000 0.00000 0.00002 0.00002 0.03755 D37 -2.47507 -0.00137 0.00000 -0.02536 -0.02536 -2.50042 D38 -0.39442 0.00001 0.00000 -0.01160 -0.01156 -0.40598 D39 1.72256 0.00117 0.00000 -0.00322 -0.00325 1.71931 D40 0.09226 -0.00167 0.00000 -0.03985 -0.03965 0.05260 D41 2.17290 -0.00029 0.00000 -0.02609 -0.02586 2.14704 D42 -1.99330 0.00086 0.00000 -0.01771 -0.01755 -2.01085 D43 2.94003 0.00011 0.00000 0.01492 0.01481 2.95484 D44 0.84581 0.00092 0.00000 0.02542 0.02543 0.87124 D45 -1.21248 -0.00019 0.00000 0.00703 0.00702 -1.20545 D46 0.34906 0.00063 0.00000 0.02945 0.02916 0.37821 D47 -1.74517 0.00143 0.00000 0.03996 0.03977 -1.70539 D48 2.47973 0.00032 0.00000 0.02157 0.02137 2.50110 D49 -0.49299 0.00153 0.00000 0.03490 0.03470 -0.45829 D50 1.61930 -0.00064 0.00000 -0.02354 -0.02282 1.59648 D51 -2.61061 0.00234 0.00000 0.04389 0.04449 -2.56612 D52 -2.59374 0.00072 0.00000 0.02683 0.02632 -2.56742 D53 -0.48145 -0.00144 0.00000 -0.03160 -0.03120 -0.51265 D54 1.57182 0.00154 0.00000 0.03583 0.03611 1.60793 D55 1.60534 0.00100 0.00000 0.03411 0.03363 1.63897 D56 -2.56556 -0.00117 0.00000 -0.02433 -0.02389 -2.58944 D57 -0.51228 0.00181 0.00000 0.04310 0.04342 -0.46886 D58 0.70221 -0.00197 0.00000 -0.01757 -0.01745 0.68475 D59 2.82539 -0.00327 0.00000 -0.02290 -0.02300 2.80239 D60 -1.34965 -0.00300 0.00000 -0.02686 -0.02699 -1.37664 D61 -1.41098 0.00799 0.00000 0.10406 0.10421 -1.30677 D62 0.71220 0.00669 0.00000 0.09873 0.09866 0.81087 D63 2.82035 0.00696 0.00000 0.09477 0.09467 2.91502 D64 2.80108 -0.00172 0.00000 -0.03249 -0.03192 2.76916 D65 -1.35893 -0.00302 0.00000 -0.03782 -0.03746 -1.39639 D66 0.74922 -0.00274 0.00000 -0.04178 -0.04145 0.70776 D67 3.14159 0.00044 0.00000 0.03865 0.03583 -3.10576 D68 -1.13403 -0.00142 0.00000 -0.02860 -0.02859 -1.16262 D69 1.02005 0.00191 0.00000 0.03722 0.04003 1.06008 D70 -0.64814 0.00212 0.00000 -0.00532 -0.00556 -0.65371 D71 1.44150 0.00059 0.00000 -0.01646 -0.01666 1.42484 D72 -2.73822 0.00136 0.00000 0.00125 0.00107 -2.73715 D73 -2.75437 0.00093 0.00000 -0.01250 -0.01255 -2.76692 D74 -0.66473 -0.00060 0.00000 -0.02364 -0.02364 -0.68837 D75 1.43874 0.00017 0.00000 -0.00593 -0.00592 1.43282 D76 1.39694 0.00098 0.00000 -0.00343 -0.00345 1.39348 D77 -2.79660 -0.00055 0.00000 -0.01457 -0.01455 -2.81115 D78 -0.69314 0.00022 0.00000 0.00314 0.00318 -0.68996 Item Value Threshold Converged? Maximum Force 0.010491 0.000450 NO RMS Force 0.001936 0.000300 NO Maximum Displacement 0.227382 0.001800 NO RMS Displacement 0.037369 0.001200 NO Predicted change in Energy=-3.255138D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017637 -0.024605 0.007380 2 6 0 0.011663 -0.009127 1.536712 3 6 0 1.218765 -0.001447 2.296909 4 7 0 1.233184 0.231382 3.619617 5 6 0 0.070457 0.379238 4.262726 6 6 0 -1.166916 0.292225 3.639074 7 6 0 -1.173889 0.115366 2.252327 8 1 0 -2.118025 0.116968 1.713531 9 1 0 -2.088891 0.397983 4.202109 10 1 0 0.143751 0.572949 5.332323 11 7 0 2.463210 -0.159144 1.692217 12 6 0 2.717789 -1.204908 0.680105 13 6 0 4.144157 -1.685191 0.941190 14 6 0 4.791450 -0.456208 1.600133 15 6 0 3.672348 0.070111 2.499916 16 1 0 3.624622 -0.482758 3.445139 17 1 0 3.769922 1.132582 2.746247 18 1 0 5.697651 -0.712476 2.158750 19 1 0 5.057616 0.280768 0.832467 20 8 0 4.051416 -2.785992 1.844944 21 1 0 4.958800 -3.066820 2.033894 22 1 0 4.639095 -1.979073 0.003124 23 1 0 2.011171 -2.037399 0.770633 24 1 0 2.657585 -0.808218 -0.339818 25 7 0 -1.201592 0.392610 -0.681910 26 1 0 -1.959787 -0.261853 -0.500043 27 1 0 -1.511468 1.298743 -0.334295 28 1 0 0.831443 0.631427 -0.328447 29 1 0 0.266192 -1.022107 -0.374131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529422 0.000000 3 C 2.585573 1.426553 0.000000 4 N 3.819861 2.426613 1.343121 0.000000 5 C 4.274792 2.754167 2.308239 1.336931 0.000000 6 C 3.833112 2.428948 2.753021 2.400950 1.388382 7 C 2.545411 1.390374 2.395919 2.770729 2.379018 8 H 2.737160 2.140733 3.389472 3.857053 3.369961 9 H 4.712939 3.417954 3.837958 3.376868 2.160280 10 H 5.359850 3.842255 3.270982 2.058372 1.089465 11 N 2.972811 2.461051 1.392539 2.319557 3.552835 12 C 3.022664 3.080063 2.511862 3.592731 4.727903 13 C 4.545076 4.499037 3.637428 4.395564 5.647078 14 C 5.050983 4.801068 3.668294 4.148777 5.484081 15 C 4.424773 3.786113 2.463006 2.688728 4.022024 16 H 5.003842 4.113379 2.708919 2.501882 3.747476 17 H 4.787496 4.109864 2.827778 2.830190 4.068572 18 H 6.112619 5.762992 4.537077 4.791290 6.106051 19 H 5.116191 5.103101 4.118375 4.732539 6.053770 20 O 5.222382 4.911780 3.997734 4.494045 5.631375 21 H 6.146294 5.837023 4.842887 5.222343 6.382704 22 H 5.017753 5.257918 4.568492 5.437405 6.676698 23 H 2.933952 2.949372 2.665057 3.724156 4.669178 24 H 2.775594 3.340780 3.110211 4.334375 5.411718 25 N 1.461406 2.560404 3.858338 4.945428 5.105655 26 H 2.055230 2.845849 4.241927 5.235450 5.216978 27 H 2.050890 2.744289 4.008478 4.930090 4.947785 28 H 1.097924 2.135689 2.728194 3.988564 4.660641 29 H 1.096513 2.177667 3.013901 4.296083 4.847940 6 7 8 9 10 6 C 0.000000 7 C 1.397996 0.000000 8 H 2.154771 1.087059 0.000000 9 H 1.085464 2.172268 2.504564 0.000000 10 H 2.159571 3.381114 4.291760 2.508523 0.000000 11 N 4.143887 3.690200 4.589598 5.227961 4.377925 12 C 5.107626 4.400020 5.118635 6.170734 5.606210 13 C 6.276642 5.765648 6.561951 7.336490 6.354879 14 C 6.341889 6.028045 6.934135 7.405337 6.048927 15 C 4.976494 4.852769 5.843716 6.016381 4.552623 16 H 4.857679 4.980589 6.027946 5.830347 4.097859 17 H 5.086817 5.071484 6.063489 6.081518 4.488886 18 H 7.093875 6.921860 7.872165 8.126418 6.524545 19 H 6.828028 6.393358 7.231385 7.901949 6.669344 20 O 6.318648 5.990631 6.819564 7.307346 6.222070 21 H 7.168276 6.912590 7.766633 8.147145 6.878391 22 H 7.217250 6.575438 7.278568 8.279353 7.424373 23 H 4.873945 4.120003 4.751906 5.875085 5.577651 24 H 5.627554 4.717247 5.280025 6.679301 6.356113 25 N 4.322289 2.947437 2.579528 4.963968 6.165507 26 H 4.250640 2.887122 2.251323 4.749978 6.256058 27 H 4.113327 2.864430 2.440921 4.660875 5.947864 28 H 4.455302 3.308788 3.624045 5.395256 5.702689 29 H 4.459493 3.204054 3.367538 5.339012 5.926450 11 12 13 14 15 11 N 0.000000 12 C 1.477432 0.000000 13 C 2.391326 1.527534 0.000000 14 C 2.348920 2.388947 1.537397 0.000000 15 C 1.472056 2.418381 2.394434 1.529382 0.000000 16 H 2.127519 2.998209 2.825866 2.183172 1.096079 17 H 2.118261 3.292384 3.367213 2.209378 1.095009 18 H 3.314428 3.362804 2.200447 1.094955 2.197883 19 H 2.768327 2.775831 2.170535 1.096945 2.178011 20 O 3.073443 2.373865 1.427282 2.456720 2.954658 21 H 3.846985 3.212723 1.940759 2.651687 3.422349 22 H 3.301463 2.179232 1.100591 2.211960 3.371606 23 H 2.140444 1.095695 2.168587 3.304268 3.192418 24 H 2.142019 1.096006 2.149409 2.905288 3.140906 25 N 4.401328 4.446201 5.960599 6.468753 5.829521 26 H 4.937556 4.915468 6.431265 7.073027 6.389906 27 H 4.693640 5.018356 6.520491 6.822656 6.034421 28 H 2.714913 2.819150 4.237071 4.536962 4.047895 29 H 3.137099 2.674913 4.148296 4.969498 4.588571 16 17 18 19 20 16 H 0.000000 17 H 1.766037 0.000000 18 H 2.450513 2.732313 0.000000 19 H 3.076117 2.458922 1.776289 0.000000 20 O 2.836840 4.030733 2.666088 3.382685 0.000000 21 H 3.232494 4.422201 2.470713 3.558024 0.968459 22 H 3.887877 4.238230 2.715056 2.443328 2.094943 23 H 3.488999 4.128564 4.156011 3.828649 2.424281 24 H 3.920074 3.811535 3.936242 2.884491 3.259990 25 N 6.410238 6.084059 7.542554 6.440771 6.639473 26 H 6.840971 6.731450 8.118411 7.163377 6.928550 27 H 6.620973 6.116406 7.888705 6.749109 7.237390 28 H 4.825268 4.282472 5.627806 4.396729 5.174032 29 H 5.114369 5.162903 6.001008 5.109903 4.729006 21 22 23 24 25 21 H 0.000000 22 H 2.325818 0.000000 23 H 3.368094 2.738332 0.000000 24 H 4.003920 2.326992 1.778156 0.000000 25 N 7.569259 6.340961 4.282134 4.056139 0.000000 26 H 7.883878 6.837198 4.531632 4.652345 1.017967 27 H 8.156643 6.977633 4.975911 4.671222 1.018791 28 H 6.024348 4.628485 3.118071 2.325404 2.077306 29 H 5.656855 4.492259 2.320830 2.401184 2.061684 26 27 28 29 26 H 0.000000 27 H 1.632152 0.000000 28 H 2.935704 2.436098 0.000000 29 H 2.355594 2.923697 1.748076 0.000000 Stoichiometry C10H15N3O Framework group C1[X(C10H15N3O)] Deg. of freedom 81 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 1.457261 1.882254 -0.163836 2 6 0 1.564201 0.373319 0.061579 3 6 0 0.468925 -0.506876 -0.184752 4 7 0 0.610574 -1.842390 -0.202383 5 6 0 1.800293 -2.370400 0.102835 6 6 0 2.908422 -1.611306 0.454161 7 6 0 2.772946 -0.220693 0.406868 8 1 0 3.635486 0.411771 0.601057 9 1 0 3.851606 -2.080836 0.715273 10 1 0 1.858020 -3.457683 0.065201 11 7 0 -0.798965 -0.024255 -0.498915 12 6 0 -1.427277 1.081144 0.253496 13 6 0 -2.912781 0.732401 0.324305 14 6 0 -3.106121 -0.145508 -0.922886 15 6 0 -1.824773 -0.980112 -0.947248 16 1 0 -1.890518 -1.835353 -0.264877 17 1 0 -1.573834 -1.370654 -1.938990 18 1 0 -4.010028 -0.760541 -0.862768 19 1 0 -3.179649 0.487430 -1.815787 20 8 0 -3.107576 -0.006351 1.529889 21 1 0 -4.043512 -0.253930 1.555216 22 1 0 -3.532421 1.641851 0.308529 23 1 0 -1.007943 1.175417 1.261374 24 1 0 -1.312027 2.041800 -0.261371 25 7 0 2.699692 2.638979 -0.303266 26 1 0 3.228697 2.625766 0.566352 27 1 0 3.295451 2.212606 -1.011229 28 1 0 0.866248 2.041054 -1.075386 29 1 0 0.889353 2.360436 0.643111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0906423 0.4817724 0.3776330 Standard basis: 6-31G(d) (6D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 240 symmetry adapted basis functions of A symmetry. 240 basis functions, 452 primitive gaussians, 240 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 915.5896483810 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 240 RedAO= T EigKep= 6.96D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Initial guess from the checkpoint file: "/scratch/webmo-13362/514816/Gau-11505.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999981 0.003858 -0.003400 -0.003258 Ang= 0.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -629.545472793 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001606 0.000009356 -0.000011006 2 6 -0.000547245 -0.000400472 -0.000060419 3 6 0.000459729 0.000552958 -0.000728946 4 7 0.000341128 0.000216357 -0.000112654 5 6 -0.000011907 -0.000220547 -0.000077055 6 6 0.000004343 0.000100987 0.000225984 7 6 0.000140147 -0.000075820 -0.000270129 8 1 -0.000007611 0.000014621 -0.000017562 9 1 0.000029131 0.000001888 0.000023539 10 1 -0.000028802 0.000038796 0.000026782 11 7 -0.000423040 0.000224811 -0.000418457 12 6 -0.002050205 0.000592686 -0.001609887 13 6 -0.002075538 0.001880274 0.001821731 14 6 0.000707374 -0.001038655 0.000168378 15 6 -0.000297818 -0.000117745 0.001306839 16 1 0.000323685 -0.000444760 -0.000497410 17 1 0.000116749 -0.000330897 -0.000255307 18 1 0.000773779 0.000390947 -0.000000263 19 1 0.000262817 -0.000066555 -0.000087534 20 8 0.002020836 0.000367393 -0.002421794 21 1 0.001148423 -0.001698865 0.002204949 22 1 0.000307025 -0.001118430 0.001176893 23 1 0.001180642 -0.000061594 0.000165365 24 1 -0.001691411 0.000842244 -0.000469620 25 7 -0.000105647 0.000105296 -0.000240727 26 1 -0.000088019 -0.000017640 0.000092082 27 1 -0.000094409 0.000053006 0.000092095 28 1 -0.000246510 -0.000008788 -0.000010082 29 1 -0.000149252 0.000209147 -0.000015785 ------------------------------------------------------------------- Cartesian Forces: Max 0.002421794 RMS 0.000780143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003932593 RMS 0.000665294 Search for a local minimum. Step number 2 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.60D-03 DEPred=-3.26D-03 R= 7.97D-01 TightC=F SS= 1.41D+00 RLast= 2.95D-01 DXNew= 5.0454D-01 8.8441D-01 Trust test= 7.97D-01 RLast= 2.95D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.00447 0.00606 0.00881 0.01330 Eigenvalues --- 0.01359 0.01400 0.01785 0.01902 0.01966 Eigenvalues --- 0.02158 0.02195 0.02200 0.02329 0.02413 Eigenvalues --- 0.02519 0.03377 0.04285 0.04296 0.04716 Eigenvalues --- 0.05092 0.05291 0.05637 0.05866 0.05982 Eigenvalues --- 0.06264 0.06695 0.06871 0.07208 0.08216 Eigenvalues --- 0.08265 0.09795 0.10252 0.10802 0.12943 Eigenvalues --- 0.13755 0.15980 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16721 0.19004 0.19531 0.21029 Eigenvalues --- 0.22039 0.22079 0.23281 0.24828 0.24889 Eigenvalues --- 0.25234 0.27384 0.27829 0.28648 0.29452 Eigenvalues --- 0.33144 0.33732 0.33939 0.33988 0.34049 Eigenvalues --- 0.34089 0.34156 0.34197 0.34333 0.34402 Eigenvalues --- 0.34600 0.34883 0.35167 0.35353 0.36806 Eigenvalues --- 0.39815 0.41729 0.44072 0.44528 0.44660 Eigenvalues --- 0.45458 0.46701 0.47137 0.53404 0.54701 Eigenvalues --- 0.56567 RFO step: Lambda=-3.37997797D-04 EMin= 3.73109032D-03 Quartic linear search produced a step of -0.12596. Iteration 1 RMS(Cart)= 0.02019495 RMS(Int)= 0.00014365 Iteration 2 RMS(Cart)= 0.00018358 RMS(Int)= 0.00005912 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89019 0.00009 0.00007 0.00017 0.00023 2.89042 R2 2.76166 0.00031 -0.00003 0.00077 0.00074 2.76240 R3 2.07478 -0.00018 -0.00006 -0.00040 -0.00045 2.07432 R4 2.07211 -0.00022 -0.00004 -0.00051 -0.00054 2.07157 R5 2.69579 0.00126 0.00002 0.00270 0.00272 2.69852 R6 2.62743 -0.00005 0.00001 -0.00006 -0.00005 2.62738 R7 2.53813 -0.00001 0.00007 -0.00008 -0.00002 2.53811 R8 2.63152 -0.00013 0.00024 -0.00058 -0.00034 2.63118 R9 2.52643 -0.00012 0.00011 -0.00038 -0.00027 2.52616 R10 2.62366 -0.00025 -0.00008 -0.00043 -0.00051 2.62315 R11 2.05879 0.00003 -0.00002 0.00010 0.00008 2.05887 R12 2.64183 0.00012 0.00006 0.00012 0.00018 2.64201 R13 2.05123 -0.00001 -0.00002 -0.00000 -0.00002 2.05121 R14 2.05424 0.00002 -0.00002 0.00007 0.00005 2.05429 R15 2.79194 -0.00010 0.00056 -0.00026 0.00033 2.79227 R16 2.78178 0.00114 0.00066 0.00226 0.00296 2.78474 R17 2.88662 0.00325 0.00301 0.00604 0.00904 2.89566 R18 2.07056 -0.00070 -0.00005 -0.00172 -0.00177 2.06879 R19 2.07115 0.00084 0.00034 0.00167 0.00201 2.07317 R20 2.90526 -0.00043 -0.00029 -0.00229 -0.00264 2.90262 R21 2.69717 0.00068 -0.00064 0.00230 0.00166 2.69883 R22 2.07982 -0.00057 -0.00178 0.00102 -0.00076 2.07906 R23 2.89011 -0.00011 0.00045 -0.00107 -0.00063 2.88949 R24 2.06917 0.00055 -0.00038 0.00192 0.00153 2.07070 R25 2.07293 0.00008 -0.00006 0.00029 0.00023 2.07315 R26 2.07129 -0.00022 0.00076 -0.00162 -0.00085 2.07044 R27 2.06927 -0.00037 -0.00019 -0.00067 -0.00086 2.06840 R28 1.83012 0.00200 0.00058 0.00248 0.00306 1.83319 R29 1.92368 0.00009 0.00001 0.00017 0.00018 1.92386 R30 1.92524 0.00011 0.00001 0.00020 0.00021 1.92544 A1 2.05498 -0.00036 -0.00008 -0.00157 -0.00165 2.05333 A2 1.87833 0.00017 0.00004 0.00072 0.00075 1.87908 A3 1.93692 0.00021 -0.00003 0.00137 0.00134 1.93826 A4 1.87920 -0.00001 0.00002 -0.00083 -0.00081 1.87839 A5 1.85951 0.00001 0.00009 -0.00047 -0.00038 1.85912 A6 1.84328 0.00001 -0.00003 0.00099 0.00096 1.84424 A7 2.12894 0.00144 0.00022 0.00444 0.00465 2.13358 A8 2.11636 -0.00120 -0.00010 -0.00438 -0.00448 2.11188 A9 2.03393 -0.00026 -0.00015 -0.00072 -0.00087 2.03306 A10 2.13508 -0.00040 0.00009 -0.00124 -0.00115 2.13393 A11 2.12253 0.00245 0.00040 0.00800 0.00839 2.13093 A12 2.02381 -0.00204 -0.00041 -0.00651 -0.00693 2.01688 A13 2.07551 0.00037 0.00008 0.00106 0.00115 2.07666 A14 2.15567 0.00003 -0.00014 0.00006 -0.00009 2.15558 A15 2.01908 0.00002 0.00008 0.00014 0.00022 2.01930 A16 2.10843 -0.00005 0.00006 -0.00019 -0.00013 2.10830 A17 2.04649 -0.00003 0.00007 -0.00045 -0.00038 2.04611 A18 2.11518 -0.00002 -0.00006 0.00003 -0.00004 2.11515 A19 2.12072 0.00005 -0.00000 0.00035 0.00034 2.12106 A20 2.11487 0.00028 0.00012 0.00096 0.00108 2.11595 A21 2.07785 -0.00015 -0.00009 -0.00052 -0.00061 2.07724 A22 2.08956 -0.00013 -0.00003 -0.00053 -0.00056 2.08899 A23 2.13131 0.00085 0.00040 0.00035 0.00067 2.13198 A24 2.06934 -0.00095 0.00017 -0.00611 -0.00590 2.06344 A25 1.92258 -0.00008 0.00047 -0.00332 -0.00292 1.91967 A26 1.84042 -0.00091 -0.00154 -0.00170 -0.00336 1.83706 A27 1.94988 0.00054 0.00021 0.00111 0.00132 1.95120 A28 1.95178 -0.00041 -0.00063 -0.00332 -0.00391 1.94788 A29 1.92750 -0.00067 -0.00075 -0.00734 -0.00809 1.91941 A30 1.90091 0.00170 0.00338 0.01076 0.01421 1.91511 A31 1.89279 -0.00024 -0.00058 0.00059 0.00001 1.89280 A32 1.78755 0.00056 -0.00016 0.00503 0.00496 1.79252 A33 1.86507 0.00089 0.01257 -0.00783 0.00478 1.86985 A34 1.93713 0.00011 0.00138 0.00273 0.00398 1.94112 A35 1.95250 -0.00029 0.00140 -0.00362 -0.00187 1.95063 A36 1.97081 -0.00025 0.00055 -0.00239 -0.00176 1.96905 A37 1.94225 -0.00083 -0.01407 0.00564 -0.00846 1.93380 A38 1.79177 -0.00057 -0.00049 -0.00609 -0.00664 1.78513 A39 1.96062 0.00027 -0.00102 0.00570 0.00472 1.96534 A40 1.91694 0.00019 0.00037 -0.00019 0.00017 1.91712 A41 1.96707 0.00035 0.00127 0.00143 0.00277 1.96984 A42 1.93700 0.00012 -0.00096 0.00288 0.00190 1.93890 A43 1.88963 -0.00034 0.00073 -0.00357 -0.00286 1.88677 A44 1.79737 0.00088 0.00067 0.00039 0.00098 1.79835 A45 1.93783 0.00001 0.00062 0.00019 0.00083 1.93866 A46 1.92595 -0.00037 0.00015 -0.00028 -0.00008 1.92587 A47 1.94511 -0.00061 0.00055 -0.00428 -0.00365 1.94146 A48 1.98347 -0.00032 0.00044 -0.00270 -0.00230 1.98117 A49 1.87476 0.00041 -0.00226 0.00631 0.00403 1.87879 A50 1.86116 0.00393 0.00318 0.01695 0.02013 1.88129 A51 1.93219 -0.00004 0.00020 -0.00084 -0.00064 1.93154 A52 1.92489 0.00000 0.00022 -0.00063 -0.00041 1.92448 A53 1.85909 -0.00005 0.00014 -0.00114 -0.00100 1.85809 D1 -2.80748 0.00008 -0.00001 0.00260 0.00259 -2.80489 D2 0.23532 -0.00007 -0.00033 -0.00561 -0.00595 0.22937 D3 -0.68175 -0.00005 -0.00001 0.00099 0.00098 -0.68078 D4 2.36104 -0.00020 -0.00033 -0.00723 -0.00756 2.35348 D5 1.32711 0.00017 -0.00004 0.00331 0.00327 1.33038 D6 -1.91328 0.00002 -0.00036 -0.00491 -0.00527 -1.91855 D7 -1.14807 0.00002 -0.00019 0.00062 0.00043 -1.14764 D8 0.90499 -0.00006 0.00024 -0.00170 -0.00146 0.90353 D9 3.00983 0.00006 -0.00020 0.00144 0.00124 3.01108 D10 -1.22029 -0.00002 0.00023 -0.00088 -0.00064 -1.22093 D11 1.03921 0.00004 -0.00022 0.00091 0.00069 1.03990 D12 3.09227 -0.00004 0.00021 -0.00141 -0.00119 3.09108 D13 2.94702 -0.00027 0.00047 -0.01173 -0.01127 2.93575 D14 -0.12815 -0.00037 -0.00118 -0.01605 -0.01726 -0.14541 D15 -0.10019 -0.00007 0.00077 -0.00366 -0.00289 -0.10307 D16 3.10783 -0.00017 -0.00087 -0.00799 -0.00887 3.09896 D17 -3.00469 0.00011 0.00006 0.00832 0.00835 -2.99634 D18 0.09096 0.00005 -0.00001 0.00599 0.00596 0.09693 D19 0.04325 0.00006 -0.00022 0.00082 0.00061 0.04385 D20 3.13890 0.00000 -0.00029 -0.00150 -0.00178 3.13712 D21 0.07407 0.00007 -0.00078 0.00423 0.00345 0.07753 D22 -3.13043 0.00032 0.00080 0.00884 0.00961 -3.12082 D23 -0.80158 -0.00021 -0.00135 -0.00554 -0.00690 -0.80848 D24 2.97528 0.00016 -0.00339 0.01188 0.00850 2.98378 D25 2.40243 -0.00035 -0.00291 -0.00975 -0.01267 2.38976 D26 -0.10389 0.00002 -0.00495 0.00766 0.00273 -0.10116 D27 0.01164 -0.00002 0.00024 -0.00185 -0.00162 0.01002 D28 -3.13431 -0.00000 0.00029 -0.00055 -0.00026 -3.13457 D29 -0.06492 -0.00002 0.00029 -0.00095 -0.00066 -0.06557 D30 3.11894 0.00000 0.00009 0.00100 0.00109 3.12003 D31 3.08125 -0.00004 0.00023 -0.00232 -0.00208 3.07917 D32 -0.01808 -0.00002 0.00003 -0.00036 -0.00033 -0.01841 D33 0.03372 -0.00001 -0.00027 0.00136 0.00108 0.03480 D34 -3.06163 0.00005 -0.00020 0.00370 0.00349 -3.05814 D35 3.13290 -0.00004 -0.00008 -0.00061 -0.00068 3.13222 D36 0.03755 0.00002 -0.00000 0.00173 0.00172 0.03928 D37 -2.50042 0.00077 0.00319 -0.01221 -0.00895 -2.50938 D38 -0.40598 -0.00029 0.00146 -0.02153 -0.02006 -0.42605 D39 1.71931 -0.00050 0.00041 -0.02235 -0.02190 1.69741 D40 0.05260 0.00011 0.00499 -0.02938 -0.02434 0.02826 D41 2.14704 -0.00096 0.00326 -0.03870 -0.03545 2.11159 D42 -2.01085 -0.00117 0.00221 -0.03952 -0.03729 -2.04814 D43 2.95484 0.00005 -0.00187 0.01517 0.01339 2.96823 D44 0.87124 0.00027 -0.00320 0.01988 0.01672 0.88795 D45 -1.20545 -0.00001 -0.00088 0.01207 0.01121 -1.19424 D46 0.37821 0.00001 -0.00367 0.02923 0.02564 0.40385 D47 -1.70539 0.00023 -0.00501 0.03394 0.02897 -1.67643 D48 2.50110 -0.00005 -0.00269 0.02613 0.02346 2.52456 D49 -0.45829 -0.00029 -0.00437 0.01639 0.01207 -0.44622 D50 1.59648 0.00000 0.00287 0.01144 0.01424 1.61072 D51 -2.56612 -0.00038 -0.00560 0.01497 0.00930 -2.55682 D52 -2.56742 -0.00003 -0.00332 0.02007 0.01683 -2.55059 D53 -0.51265 0.00026 0.00393 0.01512 0.01901 -0.49365 D54 1.60793 -0.00012 -0.00455 0.01866 0.01406 1.62199 D55 1.63897 -0.00039 -0.00424 0.01712 0.01296 1.65194 D56 -2.58944 -0.00010 0.00301 0.01217 0.01514 -2.57431 D57 -0.46886 -0.00048 -0.00547 0.01570 0.01019 -0.45866 D58 0.68475 0.00010 0.00220 -0.00053 0.00162 0.68637 D59 2.80239 0.00031 0.00290 0.00034 0.00323 2.80561 D60 -1.37664 0.00018 0.00340 -0.00055 0.00285 -1.37380 D61 -1.30677 -0.00111 -0.01313 0.00734 -0.00581 -1.31257 D62 0.81087 -0.00090 -0.01243 0.00822 -0.00420 0.80667 D63 2.91502 -0.00102 -0.01192 0.00732 -0.00458 2.91045 D64 2.76916 0.00045 0.00402 0.00461 0.00853 2.77770 D65 -1.39639 0.00066 0.00472 0.00548 0.01015 -1.38624 D66 0.70776 0.00054 0.00522 0.00459 0.00977 0.71753 D67 -3.10576 0.00013 -0.00451 0.02884 0.02470 -3.08106 D68 -1.16262 0.00114 0.00360 0.02872 0.03229 -1.13033 D69 1.06008 -0.00009 -0.00504 0.02717 0.02179 1.08186 D70 -0.65371 -0.00017 0.00070 -0.01658 -0.01583 -0.66954 D71 1.42484 0.00005 0.00210 -0.01819 -0.01605 1.40879 D72 -2.73715 -0.00011 -0.00013 -0.01511 -0.01519 -2.75234 D73 -2.76692 -0.00032 0.00158 -0.02035 -0.01876 -2.78568 D74 -0.68837 -0.00010 0.00298 -0.02196 -0.01898 -0.70735 D75 1.43282 -0.00026 0.00075 -0.01888 -0.01812 1.41470 D76 1.39348 -0.00021 0.00044 -0.01884 -0.01841 1.37508 D77 -2.81115 0.00001 0.00183 -0.02045 -0.01863 -2.82978 D78 -0.68996 -0.00015 -0.00040 -0.01737 -0.01776 -0.70772 Item Value Threshold Converged? Maximum Force 0.003933 0.000450 NO RMS Force 0.000665 0.000300 NO Maximum Displacement 0.075966 0.001800 NO RMS Displacement 0.020149 0.001200 NO Predicted change in Energy=-2.259403D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001170 -0.008247 -0.005117 2 6 0 0.007330 -0.006790 1.524403 3 6 0 1.219284 0.000323 2.279573 4 7 0 1.238657 0.233785 3.602096 5 6 0 0.079140 0.378759 4.251328 6 6 0 -1.161000 0.289988 3.634050 7 6 0 -1.174216 0.115291 2.246979 8 1 0 -2.121003 0.118942 1.712814 9 1 0 -2.080242 0.394411 4.201763 10 1 0 0.157424 0.572878 5.320542 11 7 0 2.465248 -0.164551 1.680361 12 6 0 2.723695 -1.222363 0.681580 13 6 0 4.158940 -1.687596 0.949209 14 6 0 4.796929 -0.454228 1.605775 15 6 0 3.668461 0.057637 2.501627 16 1 0 3.616735 -0.509262 3.437763 17 1 0 3.762487 1.117080 2.760054 18 1 0 5.707108 -0.698202 2.165021 19 1 0 5.056698 0.284289 0.837226 20 8 0 4.082187 -2.789354 1.854684 21 1 0 4.988615 -3.056377 2.074093 22 1 0 4.662272 -1.982804 0.016511 23 1 0 2.031355 -2.063224 0.791643 24 1 0 2.643776 -0.838657 -0.343091 25 7 0 -1.229352 0.412439 -0.677012 26 1 0 -1.983559 -0.246014 -0.492452 27 1 0 -1.538180 1.313775 -0.315931 28 1 0 0.806248 0.654034 -0.343301 29 1 0 0.245490 -1.000937 -0.399371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529544 0.000000 3 C 2.590249 1.427993 0.000000 4 N 3.822007 2.427108 1.343111 0.000000 5 C 4.274757 2.754982 2.308887 1.336787 0.000000 6 C 3.831147 2.429750 2.753954 2.400528 1.388113 7 C 2.542290 1.390350 2.396481 2.769899 2.378598 8 H 2.731512 2.140353 3.390103 3.856150 3.369300 9 H 4.709831 3.418651 3.838878 3.376461 2.160007 10 H 5.359618 3.843074 3.271522 2.058423 1.089509 11 N 2.991402 2.467908 1.392360 2.314361 3.549447 12 C 3.061130 3.092993 2.512329 3.585404 4.722326 13 C 4.586661 4.515730 3.641500 4.388345 5.640796 14 C 5.080908 4.811141 3.668810 4.137627 5.472692 15 C 4.444581 3.789854 2.459890 2.673201 4.005970 16 H 5.019330 4.115972 2.710877 2.496874 3.736984 17 H 4.803920 4.109881 2.818846 2.803384 4.041790 18 H 6.145728 5.777188 4.543305 4.785482 6.098077 19 H 5.135869 5.104219 4.109349 4.714286 6.036647 20 O 5.278941 4.945321 4.019831 4.503163 5.639612 21 H 6.205817 5.866459 4.857314 5.217485 6.375223 22 H 5.064290 5.277011 4.572571 5.430546 6.672013 23 H 2.998151 2.977000 2.670509 3.715275 4.663029 24 H 2.792766 3.336222 3.100231 4.323076 5.400754 25 N 1.461797 2.559563 3.860965 4.943051 5.099197 26 H 2.055212 2.844042 4.242995 5.232419 5.210424 27 H 2.051036 2.742138 4.008167 4.922209 4.934554 28 H 1.097684 2.136183 2.734484 3.991208 4.659944 29 H 1.096225 2.178521 3.021181 4.303796 4.853888 6 7 8 9 10 6 C 0.000000 7 C 1.398091 0.000000 8 H 2.154532 1.087084 0.000000 9 H 1.085452 2.172549 2.504478 0.000000 10 H 2.159288 3.380746 4.291036 2.508120 0.000000 11 N 4.144054 3.693924 4.595119 5.227943 4.372731 12 C 5.108341 4.408345 5.131632 6.171180 5.597197 13 C 6.278612 5.777297 6.579085 7.337659 6.342746 14 C 6.337561 6.032418 6.942461 7.399650 6.031538 15 C 4.965889 4.849710 5.843276 6.004286 4.532012 16 H 4.848100 4.976067 6.024261 5.818579 4.084448 17 H 5.068400 5.063385 6.058750 6.061209 4.455192 18 H 7.092635 6.929726 7.883624 8.123111 6.509374 19 H 6.817773 6.390639 7.232800 7.891017 6.647277 20 O 6.335574 6.018358 6.852582 7.322613 6.222583 21 H 7.172823 6.933243 7.794860 8.148844 6.859397 22 H 7.222372 6.591023 7.301205 8.284260 7.413360 23 H 4.879345 4.140002 4.780426 5.879975 5.565211 24 H 5.618523 4.711214 5.277012 6.670269 6.344377 25 N 4.313342 2.939568 2.567576 4.952452 6.157885 26 H 4.241689 2.879247 2.239483 4.738686 6.248624 27 H 4.097896 2.852603 2.425513 4.642048 5.932439 28 H 4.452181 3.304851 3.617006 5.390439 5.701463 29 H 4.462419 3.203857 3.363888 5.341017 5.933132 11 12 13 14 15 11 N 0.000000 12 C 1.477607 0.000000 13 C 2.392246 1.532317 0.000000 14 C 2.350789 2.396344 1.536003 0.000000 15 C 1.473624 2.417344 2.386715 1.529051 0.000000 16 H 2.129134 2.983719 2.806307 2.179924 1.095627 17 H 2.119232 3.297292 3.361926 2.207134 1.094553 18 H 3.321044 3.372846 2.203162 1.095767 2.200154 19 H 2.761873 2.781569 2.169525 1.097066 2.179176 20 O 3.087793 2.382673 1.428162 2.454714 2.948739 21 H 3.858117 3.229948 1.956346 2.650895 3.409205 22 H 3.301719 2.186016 1.100189 2.209171 3.365540 23 H 2.140804 1.094759 2.166228 3.301526 3.178398 24 H 2.140244 1.097072 2.164823 2.929493 3.153687 25 N 4.420429 4.488311 6.007365 6.502176 5.849633 26 H 4.951731 4.948722 6.472004 7.100770 6.403284 27 H 4.711482 5.058716 6.562468 6.852182 6.051911 28 H 2.741819 2.871907 4.288864 4.577409 4.079408 29 H 3.154703 2.712745 4.195862 5.003508 4.610108 16 17 18 19 20 16 H 0.000000 17 H 1.767914 0.000000 18 H 2.454634 2.725961 0.000000 19 H 3.076688 2.462883 1.775207 0.000000 20 O 2.814535 4.022701 2.666382 3.381149 0.000000 21 H 3.198351 4.403598 2.466879 3.562938 0.970080 22 H 3.869036 4.236263 2.712560 2.443124 2.089473 23 H 3.454009 4.121382 4.154589 3.829569 2.421411 24 H 3.917908 3.834831 3.961610 2.911417 3.271767 25 N 6.423820 6.101508 7.577938 6.467130 6.698762 26 H 6.846838 6.741949 8.149417 7.184323 6.983616 27 H 6.632257 6.131676 7.918167 6.773628 7.289428 28 H 4.852684 4.310983 5.669096 4.426814 5.236395 29 H 5.131338 5.180466 6.041276 5.131150 4.795773 21 22 23 24 25 21 H 0.000000 22 H 2.343652 0.000000 23 H 3.372896 2.743906 0.000000 24 H 4.032287 2.347917 1.778270 0.000000 25 N 7.633111 6.397609 4.349490 4.083854 0.000000 26 H 7.943332 6.887855 4.590281 4.667522 1.018062 27 H 8.210329 7.030189 5.037104 4.703451 1.018901 28 H 6.091235 4.685221 3.189432 2.367411 2.076873 29 H 5.730628 4.543674 2.395053 2.404428 2.061523 26 27 28 29 26 H 0.000000 27 H 1.631706 0.000000 28 H 2.935193 2.435642 0.000000 29 H 2.355257 2.923411 1.748292 0.000000 Stoichiometry C10H15N3O Framework group C1[X(C10H15N3O)] Deg. of freedom 81 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 1.496318 1.880391 -0.165931 2 6 0 1.572717 0.370263 0.064677 3 6 0 0.466089 -0.496059 -0.188354 4 7 0 0.592725 -1.832990 -0.211263 5 6 0 1.773877 -2.377161 0.098182 6 6 0 2.889517 -1.633549 0.457692 7 6 0 2.771710 -0.241131 0.413514 8 1 0 3.642135 0.379422 0.611061 9 1 0 3.825565 -2.115907 0.721042 10 1 0 1.818487 -3.464935 0.055889 11 7 0 -0.800536 -0.007251 -0.497215 12 6 0 -1.428647 1.089119 0.268796 13 6 0 -2.920428 0.742651 0.319207 14 6 0 -3.107533 -0.127735 -0.932482 15 6 0 -1.828560 -0.965689 -0.940082 16 1 0 -1.903794 -1.810993 -0.247116 17 1 0 -1.575158 -1.366794 -1.926463 18 1 0 -4.016340 -0.738370 -0.888882 19 1 0 -3.167350 0.509406 -1.823564 20 8 0 -3.139411 -0.000856 1.518744 21 1 0 -4.070471 -0.272843 1.533069 22 1 0 -3.540915 1.651043 0.303868 23 1 0 -1.026158 1.157829 1.284561 24 1 0 -1.290118 2.058498 -0.225858 25 7 0 2.755552 2.610923 -0.298237 26 1 0 3.277403 2.588720 0.575622 27 1 0 3.347942 2.168943 -0.999584 28 1 0 0.916711 2.048390 -1.082851 29 1 0 0.932791 2.373069 0.634953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0952019 0.4782694 0.3758326 Standard basis: 6-31G(d) (6D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 240 symmetry adapted basis functions of A symmetry. 240 basis functions, 452 primitive gaussians, 240 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 914.7545081533 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 240 RedAO= T EigKep= 6.98D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Initial guess from the checkpoint file: "/scratch/webmo-13362/514816/Gau-11505.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999991 -0.001396 0.001210 0.003923 Ang= -0.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -629.545683599 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0095 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 0.000348874 -0.000247133 0.000173744 2 6 0.000411438 0.000167061 0.000160398 3 6 -0.000093516 -0.000110439 -0.000125749 4 7 -0.000625399 0.000084347 0.000394323 5 6 0.000053961 0.000129689 0.000041415 6 6 -0.000103108 -0.000024914 0.000027045 7 6 0.000038124 0.000136909 0.000177090 8 1 0.000059925 -0.000047605 0.000080138 9 1 -0.000001095 -0.000078084 0.000005332 10 1 -0.000005816 0.000042157 0.000012455 11 7 0.000502952 0.000540696 -0.000380216 12 6 -0.000797518 0.000379142 -0.000816968 13 6 0.000436727 0.000368432 0.000473399 14 6 -0.000282354 -0.000628665 -0.000042662 15 6 0.000213453 0.000833455 0.000589650 16 1 0.000187230 -0.000236562 -0.000140706 17 1 -0.000260505 -0.000286249 0.000113695 18 1 0.000042364 0.000060507 -0.000101028 19 1 -0.000024999 0.000081385 0.000001177 20 8 -0.000112149 -0.000246033 -0.001258126 21 1 0.000074811 0.000421593 0.000276457 22 1 -0.000133368 -0.000625552 0.000412295 23 1 0.000104056 -0.000460796 0.000095030 24 1 -0.000448830 0.000005304 0.000116364 25 7 0.000010901 -0.000002648 -0.000226713 26 1 -0.000020272 -0.000025743 -0.000022404 27 1 0.000006083 0.000028732 0.000015065 28 1 0.000168182 -0.000031364 -0.000028162 29 1 0.000249849 -0.000227622 -0.000022336 ------------------------------------------------------------------- Cartesian Forces: Max 0.001258126 RMS 0.000318430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002647794 RMS 0.000413360 Search for a local minimum. Step number 3 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.11D-04 DEPred=-2.26D-04 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 8.4853D-01 3.8396D-01 Trust test= 9.33D-01 RLast= 1.28D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00370 0.00385 0.00520 0.00881 0.01221 Eigenvalues --- 0.01356 0.01450 0.01798 0.01936 0.02125 Eigenvalues --- 0.02159 0.02196 0.02200 0.02331 0.02428 Eigenvalues --- 0.02509 0.03357 0.04296 0.04307 0.04737 Eigenvalues --- 0.05008 0.05307 0.05655 0.05830 0.05996 Eigenvalues --- 0.06282 0.06649 0.06927 0.07183 0.08182 Eigenvalues --- 0.08226 0.09345 0.10138 0.10799 0.12820 Eigenvalues --- 0.13746 0.15977 0.15987 0.15998 0.16000 Eigenvalues --- 0.16000 0.16167 0.19398 0.19596 0.21075 Eigenvalues --- 0.22064 0.22093 0.23274 0.24815 0.24885 Eigenvalues --- 0.26827 0.27378 0.28206 0.29449 0.32984 Eigenvalues --- 0.33239 0.33745 0.33939 0.33998 0.34046 Eigenvalues --- 0.34073 0.34154 0.34307 0.34399 0.34466 Eigenvalues --- 0.34882 0.35160 0.35353 0.36543 0.36794 Eigenvalues --- 0.41287 0.44013 0.44526 0.44658 0.45121 Eigenvalues --- 0.46442 0.46820 0.47229 0.53748 0.55092 Eigenvalues --- 0.56582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.36279264D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.02204 -1.02204 Iteration 1 RMS(Cart)= 0.03131287 RMS(Int)= 0.00032671 Iteration 2 RMS(Cart)= 0.00049269 RMS(Int)= 0.00004725 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00004725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89042 0.00011 0.00024 0.00024 0.00047 2.89089 R2 2.76240 0.00011 0.00076 -0.00001 0.00075 2.76315 R3 2.07432 0.00011 -0.00046 0.00051 0.00005 2.07437 R4 2.07157 0.00027 -0.00056 0.00098 0.00042 2.07199 R5 2.69852 -0.00132 0.00278 -0.00422 -0.00143 2.69708 R6 2.62738 0.00009 -0.00005 0.00011 0.00006 2.62745 R7 2.53811 0.00039 -0.00002 0.00064 0.00063 2.53874 R8 2.63118 -0.00019 -0.00034 -0.00030 -0.00065 2.63053 R9 2.52616 0.00008 -0.00028 0.00028 -0.00001 2.52615 R10 2.62315 0.00015 -0.00052 0.00062 0.00009 2.62325 R11 2.05887 0.00002 0.00009 0.00002 0.00011 2.05898 R12 2.64201 0.00010 0.00018 0.00013 0.00031 2.64232 R13 2.05121 -0.00000 -0.00002 0.00000 -0.00002 2.05119 R14 2.05429 -0.00009 0.00005 -0.00026 -0.00021 2.05408 R15 2.79227 0.00026 0.00034 0.00054 0.00086 2.79314 R16 2.78474 0.00006 0.00303 -0.00124 0.00175 2.78650 R17 2.89566 0.00020 0.00924 -0.00359 0.00567 2.90132 R18 2.06879 0.00030 -0.00181 0.00154 -0.00026 2.06853 R19 2.07317 -0.00007 0.00206 -0.00110 0.00096 2.07412 R20 2.90262 0.00013 -0.00269 0.00143 -0.00127 2.90136 R21 2.69883 -0.00076 0.00170 -0.00221 -0.00051 2.69832 R22 2.07906 -0.00024 -0.00078 0.00010 -0.00068 2.07838 R23 2.88949 0.00020 -0.00064 0.00066 0.00005 2.88954 R24 2.07070 -0.00003 0.00157 -0.00060 0.00097 2.07167 R25 2.07315 0.00005 0.00023 0.00006 0.00029 2.07345 R26 2.07044 -0.00001 -0.00087 0.00013 -0.00075 2.06969 R27 2.06840 -0.00027 -0.00088 -0.00035 -0.00124 2.06717 R28 1.83319 0.00002 0.00313 -0.00135 0.00178 1.83497 R29 1.92386 0.00003 0.00018 -0.00002 0.00017 1.92403 R30 1.92544 0.00003 0.00021 -0.00002 0.00019 1.92563 A1 2.05333 0.00049 -0.00169 0.00318 0.00149 2.05482 A2 1.87908 -0.00017 0.00077 -0.00118 -0.00042 1.87866 A3 1.93826 -0.00024 0.00137 -0.00182 -0.00045 1.93781 A4 1.87839 -0.00007 -0.00082 0.00054 -0.00028 1.87811 A5 1.85912 -0.00002 -0.00039 0.00082 0.00043 1.85955 A6 1.84424 -0.00003 0.00098 -0.00201 -0.00103 1.84321 A7 2.13358 -0.00161 0.00475 -0.00747 -0.00275 2.13083 A8 2.11188 0.00145 -0.00458 0.00793 0.00332 2.11520 A9 2.03306 0.00018 -0.00089 0.00116 0.00026 2.03332 A10 2.13393 0.00030 -0.00118 0.00132 0.00014 2.13407 A11 2.13093 -0.00265 0.00858 -0.01339 -0.00481 2.12611 A12 2.01688 0.00234 -0.00708 0.01181 0.00472 2.02160 A13 2.07666 -0.00023 0.00117 -0.00121 -0.00003 2.07662 A14 2.15558 -0.00008 -0.00009 0.00004 -0.00005 2.15553 A15 2.01930 0.00005 0.00023 -0.00004 0.00018 2.01948 A16 2.10830 0.00003 -0.00013 -0.00000 -0.00013 2.10817 A17 2.04611 -0.00004 -0.00038 0.00017 -0.00021 2.04590 A18 2.11515 0.00003 -0.00004 0.00012 0.00009 2.11523 A19 2.12106 0.00002 0.00035 -0.00013 0.00022 2.12128 A20 2.11595 -0.00011 0.00111 -0.00110 0.00002 2.11597 A21 2.07724 0.00009 -0.00063 0.00087 0.00024 2.07747 A22 2.08899 0.00003 -0.00058 0.00048 -0.00011 2.08889 A23 2.13198 -0.00103 0.00069 -0.00437 -0.00368 2.12830 A24 2.06344 0.00063 -0.00603 0.00706 0.00116 2.06460 A25 1.91967 0.00044 -0.00298 0.00356 0.00032 1.91998 A26 1.83706 -0.00019 -0.00343 0.00080 -0.00286 1.83420 A27 1.95120 0.00027 0.00134 0.00090 0.00226 1.95345 A28 1.94788 -0.00015 -0.00399 0.00074 -0.00320 1.94468 A29 1.91941 -0.00011 -0.00827 0.00096 -0.00730 1.91210 A30 1.91511 0.00025 0.01452 -0.00327 0.01138 1.92649 A31 1.89280 -0.00006 0.00001 -0.00019 -0.00016 1.89264 A32 1.79252 -0.00013 0.00507 -0.00041 0.00456 1.79707 A33 1.86985 0.00002 0.00489 -0.00618 -0.00129 1.86857 A34 1.94112 0.00012 0.00407 0.00043 0.00455 1.94566 A35 1.95063 0.00028 -0.00191 0.00197 0.00005 1.95068 A36 1.96905 0.00014 -0.00180 0.00297 0.00114 1.97019 A37 1.93380 -0.00041 -0.00864 0.00062 -0.00805 1.92575 A38 1.78513 0.00039 -0.00678 0.00484 -0.00202 1.78312 A39 1.96534 -0.00010 0.00482 -0.00162 0.00325 1.96859 A40 1.91712 -0.00011 0.00018 -0.00048 -0.00031 1.91681 A41 1.96984 -0.00014 0.00283 -0.00076 0.00212 1.97196 A42 1.93890 -0.00009 0.00194 -0.00205 -0.00012 1.93877 A43 1.88677 0.00004 -0.00292 0.00014 -0.00280 1.88397 A44 1.79835 -0.00046 0.00101 -0.00436 -0.00358 1.79477 A45 1.93866 0.00020 0.00084 0.00026 0.00113 1.93979 A46 1.92587 0.00007 -0.00008 0.00038 0.00040 1.92628 A47 1.94146 -0.00023 -0.00373 -0.00027 -0.00390 1.93756 A48 1.98117 0.00047 -0.00235 0.00392 0.00158 1.98275 A49 1.87879 -0.00004 0.00412 -0.00002 0.00406 1.88285 A50 1.88129 -0.00031 0.02057 -0.01069 0.00988 1.89118 A51 1.93154 0.00003 -0.00066 0.00042 -0.00024 1.93130 A52 1.92448 -0.00002 -0.00042 0.00004 -0.00039 1.92409 A53 1.85809 0.00001 -0.00103 0.00055 -0.00048 1.85761 D1 -2.80489 -0.00012 0.00265 -0.01220 -0.00955 -2.81444 D2 0.22937 0.00012 -0.00608 0.00647 0.00039 0.22976 D3 -0.68078 -0.00001 0.00100 -0.01022 -0.00922 -0.69000 D4 2.35348 0.00022 -0.00773 0.00845 0.00072 2.35420 D5 1.33038 -0.00027 0.00334 -0.01428 -0.01094 1.31944 D6 -1.91855 -0.00004 -0.00538 0.00439 -0.00100 -1.91954 D7 -1.14764 0.00000 0.00044 -0.00090 -0.00046 -1.14811 D8 0.90353 0.00001 -0.00149 0.00005 -0.00144 0.90209 D9 3.01108 -0.00006 0.00127 -0.00199 -0.00072 3.01036 D10 -1.22093 -0.00005 -0.00066 -0.00104 -0.00170 -1.22263 D11 1.03990 0.00002 0.00071 -0.00032 0.00039 1.04029 D12 3.09108 0.00003 -0.00122 0.00063 -0.00059 3.09049 D13 2.93575 0.00041 -0.01152 0.02274 0.01118 2.94693 D14 -0.14541 0.00038 -0.01764 0.02775 0.01007 -0.13533 D15 -0.10307 0.00011 -0.00295 0.00443 0.00149 -0.10158 D16 3.09896 0.00008 -0.00907 0.00945 0.00038 3.09934 D17 -2.99634 -0.00018 0.00854 -0.01784 -0.00935 -3.00568 D18 0.09693 -0.00007 0.00609 -0.01172 -0.00566 0.09127 D19 0.04385 -0.00008 0.00062 -0.00075 -0.00013 0.04373 D20 3.13712 0.00004 -0.00182 0.00537 0.00356 3.14068 D21 0.07753 -0.00009 0.00353 -0.00582 -0.00229 0.07524 D22 -3.12082 -0.00023 0.00982 -0.01132 -0.00154 -3.12236 D23 -0.80848 0.00067 -0.00705 0.03485 0.02775 -0.78073 D24 2.98378 0.00043 0.00869 0.02261 0.03134 3.01512 D25 2.38976 0.00070 -0.01295 0.03982 0.02683 2.41659 D26 -0.10116 0.00046 0.00279 0.02758 0.03042 -0.07075 D27 0.01002 0.00005 -0.00166 0.00342 0.00176 0.01179 D28 -3.13457 0.00004 -0.00027 0.00171 0.00144 -3.13313 D29 -0.06557 0.00001 -0.00067 0.00025 -0.00042 -0.06599 D30 3.12003 -0.00004 0.00112 -0.00401 -0.00289 3.11714 D31 3.07917 0.00002 -0.00213 0.00204 -0.00008 3.07909 D32 -0.01841 -0.00004 -0.00034 -0.00221 -0.00255 -0.02096 D33 0.03480 0.00003 0.00111 -0.00147 -0.00037 0.03443 D34 -3.05814 -0.00009 0.00357 -0.00763 -0.00408 -3.06223 D35 3.13222 0.00008 -0.00070 0.00281 0.00211 3.13433 D36 0.03928 -0.00003 0.00176 -0.00336 -0.00161 0.03767 D37 -2.50938 -0.00038 -0.00915 -0.01917 -0.02823 -2.53761 D38 -0.42605 -0.00048 -0.02051 -0.01704 -0.03756 -0.46360 D39 1.69741 -0.00048 -0.02238 -0.01612 -0.03845 1.65896 D40 0.02826 -0.00003 -0.02488 -0.00635 -0.03113 -0.00287 D41 2.11159 -0.00013 -0.03623 -0.00423 -0.04046 2.07114 D42 -2.04814 -0.00013 -0.03811 -0.00330 -0.04135 -2.08949 D43 2.96823 -0.00041 0.01368 0.00941 0.02319 2.99141 D44 0.88795 0.00003 0.01709 0.01209 0.02925 0.91721 D45 -1.19424 -0.00008 0.01146 0.01170 0.02318 -1.17106 D46 0.40385 -0.00009 0.02620 0.00157 0.02784 0.43169 D47 -1.67643 0.00035 0.02960 0.00426 0.03391 -1.64252 D48 2.52456 0.00023 0.02398 0.00387 0.02784 2.55240 D49 -0.44622 0.00010 0.01233 0.00839 0.02074 -0.42548 D50 1.61072 0.00036 0.01455 0.00784 0.02240 1.63312 D51 -2.55682 -0.00005 0.00950 0.00490 0.01440 -2.54242 D52 -2.55059 -0.00005 0.01720 0.00634 0.02356 -2.52703 D53 -0.49365 0.00021 0.01942 0.00579 0.02522 -0.46843 D54 1.62199 -0.00020 0.01437 0.00286 0.01722 1.63921 D55 1.65194 -0.00006 0.01325 0.00801 0.02127 1.67321 D56 -2.57431 0.00020 0.01547 0.00746 0.02293 -2.55138 D57 -0.45866 -0.00021 0.01042 0.00452 0.01493 -0.44373 D58 0.68637 0.00006 0.00165 -0.00560 -0.00401 0.68236 D59 2.80561 0.00008 0.00330 -0.00433 -0.00106 2.80455 D60 -1.37380 0.00000 0.00291 -0.00557 -0.00268 -1.37647 D61 -1.31257 -0.00001 -0.00593 0.00094 -0.00502 -1.31759 D62 0.80667 0.00001 -0.00429 0.00221 -0.00207 0.80460 D63 2.91045 -0.00007 -0.00468 0.00097 -0.00368 2.90676 D64 2.77770 0.00020 0.00872 -0.00384 0.00484 2.78253 D65 -1.38624 0.00022 0.01037 -0.00257 0.00778 -1.37846 D66 0.71753 0.00014 0.00998 -0.00381 0.00617 0.72370 D67 -3.08106 0.00026 0.02524 0.00920 0.03450 -3.04657 D68 -1.13033 0.00025 0.03300 0.00627 0.03921 -1.09112 D69 1.08186 0.00033 0.02227 0.01222 0.03451 1.11637 D70 -0.66954 0.00007 -0.01618 0.00319 -0.01293 -0.68247 D71 1.40879 -0.00008 -0.01641 0.00087 -0.01550 1.39329 D72 -2.75234 0.00004 -0.01552 0.00348 -0.01197 -2.76430 D73 -2.78568 0.00001 -0.01918 0.00250 -0.01666 -2.80234 D74 -0.70735 -0.00013 -0.01940 0.00018 -0.01922 -0.72658 D75 1.41470 -0.00002 -0.01852 0.00279 -0.01569 1.39901 D76 1.37508 0.00012 -0.01881 0.00437 -0.01445 1.36063 D77 -2.82978 -0.00002 -0.01904 0.00205 -0.01701 -2.84679 D78 -0.70772 0.00009 -0.01815 0.00465 -0.01348 -0.72121 Item Value Threshold Converged? Maximum Force 0.002648 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.130058 0.001800 NO RMS Displacement 0.031351 0.001200 NO Predicted change in Energy=-1.211752D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015036 -0.029467 0.003943 2 6 0 0.011580 -0.000845 1.533465 3 6 0 1.219070 0.012093 2.294255 4 7 0 1.232060 0.256554 3.615205 5 6 0 0.069489 0.409971 4.256987 6 6 0 -1.167632 0.317308 3.634138 7 6 0 -1.173669 0.129478 2.248566 8 1 0 -2.117810 0.125743 1.709964 9 1 0 -2.089693 0.426280 4.196378 10 1 0 0.142427 0.614178 5.324758 11 7 0 2.464636 -0.160039 1.697053 12 6 0 2.707456 -1.207166 0.682540 13 6 0 4.152036 -1.668623 0.922194 14 6 0 4.792721 -0.453171 1.607354 15 6 0 3.669312 0.027981 2.526332 16 1 0 3.620342 -0.578086 3.437277 17 1 0 3.766222 1.075865 2.824935 18 1 0 5.710845 -0.706655 2.150147 19 1 0 5.042524 0.307897 0.857511 20 8 0 4.091958 -2.797506 1.794483 21 1 0 4.999418 -3.051938 2.028290 22 1 0 4.649736 -1.939906 -0.020318 23 1 0 2.027120 -2.056480 0.800858 24 1 0 2.596214 -0.812432 -0.335541 25 7 0 -1.208561 0.374891 -0.686936 26 1 0 -1.962130 -0.283048 -0.497506 27 1 0 -1.524060 1.281087 -0.343961 28 1 0 0.823298 0.629243 -0.339248 29 1 0 0.269409 -1.028183 -0.370302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529794 0.000000 3 C 2.587847 1.427235 0.000000 4 N 3.821539 2.426822 1.343443 0.000000 5 C 4.276032 2.754940 2.309147 1.336784 0.000000 6 C 3.833702 2.429935 2.754049 2.400535 1.388163 7 C 2.544920 1.390384 2.396052 2.769725 2.378628 8 H 2.735623 2.140439 3.389555 3.855993 3.369331 9 H 4.713184 3.418902 3.838950 3.376479 2.160095 10 H 5.361117 3.843082 3.271944 2.058584 1.089567 11 N 2.980639 2.463653 1.392018 2.317780 3.551747 12 C 3.016055 3.073602 2.509882 3.594412 4.727649 13 C 4.543653 4.505387 3.648239 4.414168 5.666444 14 C 5.057343 4.803058 3.668690 4.148914 5.484021 15 C 4.440662 3.790200 2.461260 2.679196 4.012456 16 H 5.008691 4.120784 2.724135 2.536173 3.775809 17 H 4.821944 4.113944 2.810910 2.778088 4.019953 18 H 6.124297 5.775819 4.551199 4.809749 6.124584 19 H 5.110580 5.085532 4.095184 4.703951 6.024776 20 O 5.243029 4.953678 4.049333 4.563039 5.703690 21 H 6.170686 5.867925 4.873402 5.259031 6.423091 22 H 5.013063 5.261814 4.575698 5.451786 6.692975 23 H 2.965188 2.970648 2.676224 3.728646 4.675524 24 H 2.718596 3.291230 3.080941 4.314168 5.382372 25 N 1.462194 2.561270 3.861673 4.947631 5.106567 26 H 2.055466 2.846053 4.242767 5.235304 5.216604 27 H 2.051197 2.743405 4.011895 4.931618 4.946410 28 H 1.097709 2.136106 2.733651 3.992954 4.662798 29 H 1.096448 2.178584 3.013950 4.296686 4.849748 6 7 8 9 10 6 C 0.000000 7 C 1.398258 0.000000 8 H 2.154525 1.086972 0.000000 9 H 1.085443 2.172824 2.504669 0.000000 10 H 2.159302 3.380828 4.291151 2.508169 0.000000 11 N 4.144096 3.691240 4.591367 5.228032 4.376336 12 C 5.104141 4.393425 5.110326 6.166672 5.607750 13 C 6.292649 5.775427 6.568965 7.353100 6.377360 14 C 6.342499 6.028967 6.935496 7.405680 6.048434 15 C 4.970611 4.852002 5.845238 6.009479 4.540235 16 H 4.874954 4.989611 6.033686 5.847178 4.132792 17 H 5.056989 5.062645 6.063640 6.049344 4.426529 18 H 7.110849 6.935801 7.885081 8.143648 6.544466 19 H 6.802631 6.372435 7.213200 7.875949 6.637850 20 O 6.383547 6.041543 6.863945 7.373920 6.300891 21 H 7.208541 6.948160 7.800892 8.188657 6.920800 22 H 7.231309 6.583481 7.284261 8.294532 7.443723 23 H 4.885569 4.137550 4.771689 5.885729 5.581233 24 H 5.585804 4.666565 5.223628 6.635543 6.332083 25 N 4.321651 2.945950 2.575644 4.962438 6.166271 26 H 4.249957 2.886653 2.250394 4.748891 6.255633 27 H 4.108672 2.858352 2.430220 4.654602 5.946119 28 H 4.455210 3.306724 3.619793 5.394313 5.704803 29 H 4.462170 3.206419 3.370143 5.341852 5.928506 11 12 13 14 15 11 N 0.000000 12 C 1.478064 0.000000 13 C 2.392394 1.535314 0.000000 14 C 2.348180 2.402524 1.535332 0.000000 15 C 1.474551 2.418745 2.384271 1.529077 0.000000 16 H 2.130446 2.969458 2.792420 2.176854 1.095233 17 H 2.119835 3.305007 3.361768 2.207748 1.093899 18 H 3.322944 3.380049 2.205252 1.096280 2.202059 19 H 2.751236 2.789010 2.168821 1.097220 2.179227 20 O 3.100629 2.383788 1.427891 2.453974 2.949171 21 H 3.859782 3.235323 1.963431 2.640738 3.391626 22 H 3.300295 2.191659 1.099831 2.209104 3.364408 23 H 2.142680 1.094619 2.163429 3.296905 3.165286 24 H 2.138777 1.097578 2.176130 2.954412 3.169882 25 N 4.411568 4.439995 5.958293 6.478028 5.851418 26 H 4.942416 4.904236 6.427938 7.077244 6.399491 27 H 4.706621 5.015060 6.520890 6.834984 6.064650 28 H 2.731936 2.822498 4.236971 4.551615 4.083242 29 H 3.137937 2.661688 4.141920 4.970122 4.589697 16 17 18 19 20 16 H 0.000000 17 H 1.769688 0.000000 18 H 2.458340 2.722917 0.000000 19 H 3.076160 2.467686 1.773944 0.000000 20 O 2.801253 4.021310 2.668136 3.380092 0.000000 21 H 3.163390 4.381115 2.453840 3.558240 0.971023 22 H 3.856056 4.239213 2.712522 2.444890 2.083290 23 H 3.416827 4.114966 4.148788 3.832252 2.408311 24 H 3.916364 3.863054 3.986322 2.943288 3.273342 25 N 6.421495 6.129688 7.556254 6.439400 6.657105 26 H 6.836194 6.760124 8.127980 7.158943 6.944616 27 H 6.649749 6.170179 7.906678 6.746159 7.262749 28 H 4.852137 4.344229 5.645337 4.397427 5.194184 29 H 5.092052 5.183074 6.005437 5.106395 4.735892 21 22 23 24 25 21 H 0.000000 22 H 2.357050 0.000000 23 H 3.366315 2.750643 0.000000 24 H 4.047032 2.363792 1.778462 0.000000 25 N 7.593063 6.334217 4.312161 4.001191 0.000000 26 H 7.906297 6.832983 4.554660 4.591839 1.018152 27 H 8.182814 6.971033 5.006081 4.621640 1.019001 28 H 6.049488 4.619942 3.156285 2.285098 2.077025 29 H 5.676426 4.487872 2.349162 2.337045 2.062345 26 27 28 29 26 H 0.000000 27 H 1.631564 0.000000 28 H 2.935290 2.436188 0.000000 29 H 2.356092 2.924030 1.747803 0.000000 Stoichiometry C10H15N3O Framework group C1[X(C10H15N3O)] Deg. of freedom 81 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 1.455771 1.884275 -0.174113 2 6 0 1.566991 0.376091 0.056713 3 6 0 0.475562 -0.510716 -0.186920 4 7 0 0.624938 -1.845775 -0.198851 5 6 0 1.816421 -2.367008 0.110463 6 6 0 2.920031 -1.601389 0.460992 7 6 0 2.777525 -0.211469 0.406784 8 1 0 3.636548 0.425692 0.600728 9 1 0 3.864511 -2.065373 0.727192 10 1 0 1.880032 -3.454171 0.076043 11 7 0 -0.797547 -0.040109 -0.495850 12 6 0 -1.419687 1.076821 0.245827 13 6 0 -2.917431 0.742167 0.290082 14 6 0 -3.101741 -0.174284 -0.927864 15 6 0 -1.827322 -1.018455 -0.891707 16 1 0 -1.910758 -1.824242 -0.154631 17 1 0 -1.573365 -1.469695 -1.855295 18 1 0 -4.015973 -0.776651 -0.871612 19 1 0 -3.149973 0.428631 -1.843320 20 8 0 -3.155737 0.048776 1.515355 21 1 0 -4.080158 -0.248307 1.523813 22 1 0 -3.534803 1.650932 0.238835 23 1 0 -1.031687 1.156182 1.266292 24 1 0 -1.257152 2.035678 -0.262950 25 7 0 2.697016 2.645776 -0.306160 26 1 0 3.218674 2.636708 0.568154 27 1 0 3.300669 2.217362 -1.006466 28 1 0 0.872549 2.038300 -1.091225 29 1 0 0.879215 2.363303 0.626083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0926152 0.4796732 0.3752528 Standard basis: 6-31G(d) (6D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 240 symmetry adapted basis functions of A symmetry. 240 basis functions, 452 primitive gaussians, 240 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 914.8771136483 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 240 RedAO= T EigKep= 6.96D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Initial guess from the checkpoint file: "/scratch/webmo-13362/514816/Gau-11505.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999965 0.006958 0.000004 -0.004651 Ang= 0.96 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -629.545732074 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0095 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 -0.000456042 0.000208121 -0.000105606 2 6 -0.000246908 -0.000256889 -0.000019095 3 6 -0.000271155 0.000216758 -0.000289386 4 7 0.000543868 -0.000143907 -0.000160087 5 6 -0.000113914 0.000031669 -0.000033033 6 6 0.000043420 0.000091850 -0.000018022 7 6 0.000100648 0.000009768 -0.000090663 8 1 -0.000022905 0.000000058 -0.000052651 9 1 0.000001940 0.000008016 -0.000031999 10 1 0.000035758 -0.000045064 -0.000027838 11 7 0.000603073 0.000127231 0.001011154 12 6 0.001427275 0.000278924 -0.000231955 13 6 0.001317898 -0.000397806 -0.000205107 14 6 -0.000407659 -0.000163617 -0.000219382 15 6 -0.000069805 0.000997434 -0.000761486 16 1 -0.000082682 -0.000110714 0.000555742 17 1 -0.000382472 -0.000233588 0.000255726 18 1 -0.000367268 -0.000227612 -0.000132665 19 1 -0.000243526 0.000133231 0.000106187 20 8 -0.000819634 -0.000960751 0.000205710 21 1 -0.000541459 0.001305071 -0.000730236 22 1 -0.000336442 0.000111081 -0.000205870 23 1 -0.000133289 -0.000501996 0.000186977 24 1 0.000867489 -0.000832585 0.000835948 25 7 0.000038290 0.000028827 0.000150660 26 1 0.000017883 -0.000024191 0.000023750 27 1 0.000014023 -0.000001931 -0.000028568 28 1 -0.000212507 0.000170108 -0.000072598 29 1 -0.000303897 0.000182504 0.000084392 ------------------------------------------------------------------- Cartesian Forces: Max 0.001427275 RMS 0.000431891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002937349 RMS 0.000516201 Search for a local minimum. Step number 4 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.85D-05 DEPred=-1.21D-04 R= 4.00D-01 Trust test= 4.00D-01 RLast= 1.66D-01 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00267 0.00374 0.00511 0.00881 0.01141 Eigenvalues --- 0.01359 0.01452 0.01878 0.01938 0.02158 Eigenvalues --- 0.02194 0.02200 0.02328 0.02345 0.02458 Eigenvalues --- 0.02510 0.03328 0.04286 0.04313 0.04733 Eigenvalues --- 0.04976 0.05326 0.05676 0.05862 0.06007 Eigenvalues --- 0.06304 0.06639 0.07042 0.07217 0.08158 Eigenvalues --- 0.08393 0.09541 0.10141 0.10820 0.12797 Eigenvalues --- 0.13755 0.15981 0.15990 0.16000 0.16000 Eigenvalues --- 0.16001 0.18217 0.19540 0.20307 0.21759 Eigenvalues --- 0.22084 0.22156 0.23281 0.24826 0.24900 Eigenvalues --- 0.27339 0.28008 0.28644 0.29447 0.33023 Eigenvalues --- 0.33754 0.33904 0.33980 0.34025 0.34049 Eigenvalues --- 0.34146 0.34277 0.34394 0.34470 0.34882 Eigenvalues --- 0.35158 0.35353 0.36089 0.36776 0.37839 Eigenvalues --- 0.42538 0.44075 0.44527 0.44658 0.45336 Eigenvalues --- 0.46599 0.47120 0.51466 0.54365 0.55543 Eigenvalues --- 0.56613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.25907836D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.88410 0.42544 -0.30954 Iteration 1 RMS(Cart)= 0.00942924 RMS(Int)= 0.00002986 Iteration 2 RMS(Cart)= 0.00004131 RMS(Int)= 0.00001802 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89089 -0.00007 0.00002 -0.00008 -0.00006 2.89083 R2 2.76315 -0.00013 0.00014 -0.00027 -0.00013 2.76302 R3 2.07437 -0.00003 -0.00015 0.00016 0.00002 2.07439 R4 2.07199 -0.00027 -0.00022 -0.00003 -0.00024 2.07174 R5 2.69708 0.00119 0.00101 -0.00010 0.00090 2.69799 R6 2.62745 -0.00009 -0.00002 -0.00002 -0.00004 2.62740 R7 2.53874 -0.00011 -0.00008 0.00010 0.00002 2.53876 R8 2.63053 0.00052 -0.00003 0.00049 0.00046 2.63099 R9 2.52615 -0.00008 -0.00008 0.00002 -0.00006 2.52609 R10 2.62325 -0.00024 -0.00017 -0.00005 -0.00021 2.62303 R11 2.05898 -0.00003 0.00001 -0.00005 -0.00004 2.05895 R12 2.64232 -0.00016 0.00002 -0.00018 -0.00016 2.64216 R13 2.05119 -0.00002 -0.00000 -0.00002 -0.00002 2.05117 R14 2.05408 0.00005 0.00004 -0.00001 0.00002 2.05410 R15 2.79314 0.00090 0.00000 0.00136 0.00136 2.79449 R16 2.78650 -0.00069 0.00071 -0.00182 -0.00112 2.78538 R17 2.90132 -0.00130 0.00214 -0.00442 -0.00227 2.89905 R18 2.06853 0.00049 -0.00052 0.00137 0.00085 2.06938 R19 2.07412 -0.00116 0.00051 -0.00225 -0.00173 2.07239 R20 2.90136 -0.00034 -0.00067 0.00054 -0.00013 2.90123 R21 2.69832 -0.00054 0.00057 -0.00144 -0.00087 2.69746 R22 2.07838 -0.00000 -0.00016 0.00019 0.00004 2.07842 R23 2.88954 0.00019 -0.00020 0.00017 -0.00002 2.88952 R24 2.07167 -0.00032 0.00036 -0.00081 -0.00045 2.07122 R25 2.07345 -0.00004 0.00004 -0.00006 -0.00003 2.07342 R26 2.06969 0.00053 -0.00018 0.00088 0.00070 2.07039 R27 2.06717 -0.00019 -0.00012 -0.00024 -0.00036 2.06681 R28 1.83497 -0.00102 0.00074 -0.00175 -0.00100 1.83396 R29 1.92403 0.00001 0.00004 -0.00002 0.00001 1.92404 R30 1.92563 -0.00002 0.00004 -0.00005 -0.00001 1.92562 A1 2.05482 -0.00030 -0.00068 0.00019 -0.00049 2.05433 A2 1.87866 0.00022 0.00028 0.00037 0.00065 1.87931 A3 1.93781 0.00012 0.00047 -0.00044 0.00003 1.93784 A4 1.87811 -0.00009 -0.00022 -0.00034 -0.00055 1.87756 A5 1.85955 -0.00002 -0.00017 -0.00027 -0.00044 1.85911 A6 1.84321 0.00011 0.00042 0.00053 0.00094 1.84415 A7 2.13083 0.00179 0.00176 0.00047 0.00223 2.13306 A8 2.11520 -0.00159 -0.00177 -0.00052 -0.00229 2.11291 A9 2.03332 -0.00022 -0.00030 -0.00002 -0.00032 2.03300 A10 2.13407 -0.00045 -0.00037 -0.00019 -0.00057 2.13350 A11 2.12611 0.00294 0.00316 0.00068 0.00383 2.12995 A12 2.02160 -0.00249 -0.00269 -0.00064 -0.00334 2.01826 A13 2.07662 0.00036 0.00036 0.00019 0.00055 2.07718 A14 2.15553 0.00002 -0.00002 -0.00008 -0.00010 2.15543 A15 2.01948 -0.00005 0.00005 -0.00011 -0.00006 2.01942 A16 2.10817 0.00003 -0.00002 0.00019 0.00016 2.10833 A17 2.04590 -0.00003 -0.00009 -0.00011 -0.00021 2.04569 A18 2.11523 0.00004 -0.00002 0.00020 0.00018 2.11541 A19 2.12128 -0.00001 0.00008 -0.00007 0.00001 2.12129 A20 2.11597 0.00030 0.00033 0.00022 0.00055 2.11652 A21 2.07747 -0.00018 -0.00022 -0.00014 -0.00036 2.07712 A22 2.08889 -0.00012 -0.00016 -0.00008 -0.00024 2.08865 A23 2.12830 0.00126 0.00063 0.00138 0.00201 2.13031 A24 2.06460 -0.00090 -0.00196 -0.00035 -0.00227 2.06233 A25 1.91998 -0.00036 -0.00094 0.00041 -0.00063 1.91935 A26 1.83420 0.00056 -0.00071 0.00261 0.00182 1.83602 A27 1.95345 0.00003 0.00015 0.00024 0.00039 1.95385 A28 1.94468 0.00017 -0.00084 0.00296 0.00213 1.94681 A29 1.91210 -0.00036 -0.00166 0.00043 -0.00123 1.91087 A30 1.92649 -0.00066 0.00308 -0.00697 -0.00384 1.92266 A31 1.89264 0.00024 0.00002 0.00053 0.00055 1.89319 A32 1.79707 -0.00039 0.00101 -0.00161 -0.00064 1.79644 A33 1.86857 -0.00025 0.00163 -0.00475 -0.00312 1.86545 A34 1.94566 0.00002 0.00071 -0.00131 -0.00059 1.94508 A35 1.95068 0.00026 -0.00058 0.00209 0.00148 1.95217 A36 1.97019 0.00028 -0.00068 0.00199 0.00130 1.97149 A37 1.92575 0.00002 -0.00168 0.00285 0.00115 1.92690 A38 1.78312 0.00055 -0.00182 0.00399 0.00213 1.78525 A39 1.96859 -0.00033 0.00108 -0.00250 -0.00139 1.96720 A40 1.91681 -0.00006 0.00009 0.00014 0.00023 1.91704 A41 1.97196 -0.00012 0.00061 -0.00071 -0.00008 1.97188 A42 1.93877 -0.00028 0.00060 -0.00213 -0.00154 1.93724 A43 1.88397 0.00023 -0.00056 0.00118 0.00061 1.88458 A44 1.79477 -0.00027 0.00072 -0.00185 -0.00122 1.79355 A45 1.93979 0.00004 0.00012 -0.00013 0.00001 1.93980 A46 1.92628 -0.00004 -0.00007 -0.00058 -0.00061 1.92566 A47 1.93756 0.00024 -0.00068 0.00095 0.00031 1.93787 A48 1.98275 0.00029 -0.00089 0.00323 0.00234 1.98509 A49 1.88285 -0.00023 0.00078 -0.00158 -0.00082 1.88203 A50 1.89118 -0.00219 0.00509 -0.01246 -0.00737 1.88381 A51 1.93130 -0.00006 -0.00017 0.00002 -0.00015 1.93115 A52 1.92409 0.00002 -0.00008 0.00014 0.00006 1.92415 A53 1.85761 0.00002 -0.00025 0.00037 0.00011 1.85772 D1 -2.81444 0.00010 0.00191 -0.00092 0.00099 -2.81345 D2 0.22976 -0.00012 -0.00189 -0.00189 -0.00377 0.22599 D3 -0.69000 -0.00005 0.00137 -0.00093 0.00044 -0.68956 D4 2.35420 -0.00028 -0.00242 -0.00190 -0.00432 2.34988 D5 1.31944 0.00027 0.00228 -0.00032 0.00196 1.32140 D6 -1.91954 0.00005 -0.00151 -0.00129 -0.00280 -1.92235 D7 -1.14811 0.00003 0.00019 0.00036 0.00054 -1.14756 D8 0.90209 0.00004 -0.00028 0.00091 0.00063 0.90272 D9 3.01036 0.00003 0.00047 0.00001 0.00047 3.01083 D10 -1.22263 0.00003 -0.00000 0.00056 0.00056 -1.22207 D11 1.04029 -0.00005 0.00017 -0.00032 -0.00015 1.04014 D12 3.09049 -0.00004 -0.00030 0.00024 -0.00006 3.09042 D13 2.94693 -0.00038 -0.00479 -0.00080 -0.00558 2.94135 D14 -0.13533 -0.00027 -0.00651 0.00247 -0.00404 -0.13937 D15 -0.10158 -0.00009 -0.00107 0.00016 -0.00091 -0.10249 D16 3.09934 0.00002 -0.00279 0.00343 0.00064 3.09997 D17 -3.00568 0.00019 0.00367 0.00104 0.00471 -3.00097 D18 0.09127 0.00010 0.00250 0.00113 0.00364 0.09490 D19 0.04373 0.00009 0.00020 0.00015 0.00035 0.04408 D20 3.14068 0.00000 -0.00096 0.00024 -0.00072 3.13996 D21 0.07524 0.00005 0.00133 -0.00052 0.00081 0.07605 D22 -3.12236 0.00012 0.00315 -0.00356 -0.00041 -3.12277 D23 -0.78073 -0.00059 -0.00535 -0.00415 -0.00952 -0.79025 D24 3.01512 -0.00043 -0.00100 -0.00673 -0.00772 3.00740 D25 2.41659 -0.00054 -0.00703 -0.00110 -0.00814 2.40844 D26 -0.07075 -0.00038 -0.00268 -0.00367 -0.00634 -0.07709 D27 0.01179 0.00000 -0.00071 0.00061 -0.00010 0.01169 D28 -3.13313 -0.00004 -0.00025 -0.00032 -0.00057 -3.13370 D29 -0.06599 -0.00004 -0.00015 -0.00031 -0.00047 -0.06646 D30 3.11714 -0.00001 0.00067 -0.00075 -0.00008 3.11707 D31 3.07909 0.00001 -0.00063 0.00066 0.00003 3.07911 D32 -0.02096 0.00003 0.00019 0.00023 0.00042 -0.02054 D33 0.03443 -0.00003 0.00038 -0.00007 0.00031 0.03474 D34 -3.06223 0.00006 0.00155 -0.00016 0.00139 -3.06083 D35 3.13433 -0.00005 -0.00046 0.00037 -0.00008 3.13425 D36 0.03767 0.00004 0.00072 0.00028 0.00100 0.03867 D37 -2.53761 0.00029 0.00050 -0.00423 -0.00369 -2.54130 D38 -0.46360 0.00020 -0.00186 -0.00199 -0.00385 -0.46745 D39 1.65896 0.00066 -0.00232 0.00098 -0.00133 1.65763 D40 -0.00287 -0.00010 -0.00393 -0.00213 -0.00601 -0.00888 D41 2.07114 -0.00019 -0.00628 0.00011 -0.00617 2.06497 D42 -2.08949 0.00027 -0.00675 0.00307 -0.00365 -2.09314 D43 2.99141 0.00036 0.00146 0.00149 0.00298 2.99439 D44 0.91721 0.00022 0.00178 0.00149 0.00330 0.92051 D45 -1.17106 0.00052 0.00078 0.00393 0.00472 -1.16634 D46 0.43169 -0.00010 0.00471 -0.00119 0.00354 0.43523 D47 -1.64252 -0.00024 0.00504 -0.00119 0.00387 -1.63865 D48 2.55240 0.00005 0.00403 0.00126 0.00529 2.55769 D49 -0.42548 0.00019 0.00133 0.00460 0.00595 -0.41953 D50 1.63312 0.00020 0.00181 0.00419 0.00601 1.63913 D51 -2.54242 0.00008 0.00121 0.00387 0.00508 -2.53734 D52 -2.52703 0.00004 0.00248 0.00260 0.00508 -2.52195 D53 -0.46843 0.00004 0.00296 0.00218 0.00514 -0.46329 D54 1.63921 -0.00008 0.00236 0.00186 0.00422 1.64343 D55 1.67321 0.00037 0.00155 0.00597 0.00753 1.68074 D56 -2.55138 0.00038 0.00203 0.00556 0.00759 -2.54379 D57 -0.44373 0.00026 0.00142 0.00524 0.00666 -0.43707 D58 0.68236 -0.00009 0.00096 -0.00426 -0.00332 0.67904 D59 2.80455 -0.00006 0.00112 -0.00389 -0.00279 2.80176 D60 -1.37647 -0.00003 0.00119 -0.00395 -0.00277 -1.37924 D61 -1.31759 0.00029 -0.00122 0.00123 0.00001 -1.31758 D62 0.80460 0.00032 -0.00106 0.00159 0.00054 0.80514 D63 2.90676 0.00035 -0.00099 0.00153 0.00055 2.90732 D64 2.78253 -0.00016 0.00208 -0.00582 -0.00375 2.77878 D65 -1.37846 -0.00013 0.00224 -0.00545 -0.00322 -1.38168 D66 0.72370 -0.00010 0.00231 -0.00551 -0.00320 0.72050 D67 -3.04657 0.00026 0.00365 0.00412 0.00778 -3.03879 D68 -1.09112 -0.00022 0.00545 0.00061 0.00603 -1.08510 D69 1.11637 0.00037 0.00274 0.00700 0.00976 1.12613 D70 -0.68247 -0.00006 -0.00340 0.00297 -0.00041 -0.68288 D71 1.39329 -0.00006 -0.00317 0.00222 -0.00094 1.39235 D72 -2.76430 0.00001 -0.00331 0.00320 -0.00009 -2.76439 D73 -2.80234 0.00005 -0.00388 0.00383 -0.00005 -2.80239 D74 -0.72658 0.00005 -0.00365 0.00308 -0.00057 -0.72715 D75 1.39901 0.00012 -0.00379 0.00405 0.00028 1.39929 D76 1.36063 0.00005 -0.00402 0.00437 0.00034 1.36097 D77 -2.84679 0.00005 -0.00379 0.00362 -0.00019 -2.84698 D78 -0.72121 0.00012 -0.00394 0.00459 0.00066 -0.72054 Item Value Threshold Converged? Maximum Force 0.002937 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.042927 0.001800 NO RMS Displacement 0.009415 0.001200 NO Predicted change in Energy=-6.087321D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006695 -0.022644 -0.000518 2 6 0 0.009239 -0.001969 1.529104 3 6 0 1.218422 0.006797 2.288160 4 7 0 1.233604 0.250676 3.609205 5 6 0 0.072577 0.406546 4.253115 6 6 0 -1.165702 0.317163 3.632343 7 6 0 -1.174221 0.130659 2.246694 8 1 0 -2.119213 0.130795 1.709548 9 1 0 -2.086652 0.427942 4.196026 10 1 0 0.147957 0.609559 5.320924 11 7 0 2.465157 -0.166757 1.693248 12 6 0 2.714238 -1.220066 0.685628 13 6 0 4.160395 -1.672292 0.925683 14 6 0 4.792833 -0.451972 1.609700 15 6 0 3.666165 0.028159 2.525201 16 1 0 3.616865 -0.575781 3.437983 17 1 0 3.756756 1.076921 2.821997 18 1 0 5.710552 -0.700760 2.154866 19 1 0 5.040586 0.308879 0.858977 20 8 0 4.102546 -2.800094 1.798769 21 1 0 5.012139 -3.041185 2.036189 22 1 0 4.659012 -1.942165 -0.016771 23 1 0 2.039261 -2.073351 0.810087 24 1 0 2.603115 -0.835148 -0.335231 25 7 0 -1.219352 0.386871 -0.683834 26 1 0 -1.972947 -0.270971 -0.494131 27 1 0 -1.531949 1.291868 -0.335099 28 1 0 0.813891 0.637168 -0.344125 29 1 0 0.257386 -1.019822 -0.380918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529763 0.000000 3 C 2.589825 1.427714 0.000000 4 N 3.822317 2.426875 1.343454 0.000000 5 C 4.275738 2.755201 2.309504 1.336749 0.000000 6 C 3.832448 2.430216 2.754488 2.400339 1.388050 7 C 2.543231 1.390361 2.396205 2.769199 2.378307 8 H 2.732646 2.140209 3.389687 3.855445 3.368935 9 H 4.711274 3.419073 3.839379 3.376371 2.160090 10 H 5.360726 3.843321 3.272136 2.058497 1.089547 11 N 2.988921 2.466907 1.392260 2.315569 3.550497 12 C 3.038981 3.084190 2.512124 3.592027 4.727705 13 C 4.564253 4.515106 3.651149 4.411938 5.666005 14 C 5.067962 4.805390 3.667041 4.142444 5.477728 15 C 4.446747 3.790280 2.459287 2.672439 4.005338 16 H 5.016231 4.121656 2.722870 2.528296 3.767145 17 H 4.820642 4.108462 2.805937 2.769236 4.008824 18 H 6.135104 5.777963 4.549466 4.802436 6.116824 19 H 5.117490 5.085288 4.091791 4.696834 6.017543 20 O 5.265705 4.965619 4.054172 4.562422 5.704997 21 H 6.189849 5.875625 4.872984 5.252433 6.418791 22 H 5.032781 5.270150 4.576988 5.448823 6.692067 23 H 2.998967 2.988075 2.680577 3.726291 4.676769 24 H 2.741093 3.301230 3.083573 4.314295 5.385010 25 N 1.462127 2.560806 3.862635 4.946285 5.103228 26 H 2.055311 2.845154 4.243010 5.233684 5.213400 27 H 2.051174 2.743087 4.012161 4.928478 4.940648 28 H 1.097717 2.136573 2.736774 3.994290 4.662333 29 H 1.096319 2.178482 3.016872 4.299797 4.852107 6 7 8 9 10 6 C 0.000000 7 C 1.398170 0.000000 8 H 2.154312 1.086985 0.000000 9 H 1.085430 2.172741 2.504383 0.000000 10 H 2.159283 3.380591 4.290841 2.508358 0.000000 11 N 4.144563 3.693214 4.594045 5.228434 4.374027 12 C 5.108829 4.402442 5.122059 6.171496 5.605292 13 C 6.296923 5.783928 6.580200 7.357426 6.373746 14 C 6.339305 6.029175 6.937288 7.402070 6.039446 15 C 4.965503 4.849475 5.843494 6.003864 4.531211 16 H 4.869094 4.987257 6.032357 5.840565 4.121143 17 H 5.046234 5.053802 6.054726 6.037759 4.414350 18 H 7.106474 6.935401 7.886382 8.138593 6.533247 19 H 6.797767 6.370349 7.212344 7.870679 6.628514 20 O 6.390126 6.052620 6.878106 7.380598 6.298419 21 H 7.210543 6.955282 7.811807 8.191005 6.912140 22 H 7.235184 6.591395 7.295319 8.298738 7.439886 23 H 4.894024 4.153067 4.791680 5.894421 5.578771 24 H 5.592266 4.676257 5.235890 6.642409 6.333014 25 N 4.317074 2.942053 2.569747 4.956504 6.162487 26 H 4.245625 2.882948 2.244773 4.743309 6.252074 27 H 4.101802 2.853424 2.423541 4.645983 5.939548 28 H 4.453480 3.304766 3.616225 5.391650 5.704122 29 H 4.463068 3.205846 3.367817 5.342186 5.931093 11 12 13 14 15 11 N 0.000000 12 C 1.478783 0.000000 13 C 2.393663 1.534113 0.000000 14 C 2.346573 2.400923 1.535265 0.000000 15 C 1.473960 2.418317 2.386264 1.529068 0.000000 16 H 2.130219 2.967372 2.794532 2.177349 1.095603 17 H 2.118734 3.305610 3.364090 2.209216 1.093707 18 H 3.321271 3.377312 2.204031 1.096043 2.201815 19 H 2.748650 2.789196 2.168923 1.097206 2.178105 20 O 3.102682 2.379699 1.427432 2.454775 2.952481 21 H 3.855783 3.228132 1.957692 2.633251 3.386983 22 H 3.299885 2.190191 1.099851 2.209976 3.365939 23 H 2.143935 1.095070 2.161809 3.293996 3.163033 24 H 2.140212 1.096660 2.171597 2.953717 3.171348 25 N 4.419574 4.464394 5.981001 6.489248 5.856182 26 H 4.948965 4.925680 6.449609 7.087641 6.403548 27 H 4.713665 5.038036 6.540535 6.842960 6.066191 28 H 2.742966 2.849742 4.259707 4.564607 4.091380 29 H 3.147084 2.685842 4.167302 4.985509 4.600388 16 17 18 19 20 16 H 0.000000 17 H 1.769302 0.000000 18 H 2.458767 2.724433 0.000000 19 H 3.075854 2.468108 1.774135 0.000000 20 O 2.805437 4.024650 2.668275 3.380657 0.000000 21 H 3.160701 4.376331 2.445292 3.550995 0.970491 22 H 3.858549 4.241173 2.713454 2.445349 2.083719 23 H 3.411361 4.113609 4.143768 3.832148 2.400581 24 H 3.915623 3.867167 3.984321 2.945538 3.265465 25 N 6.426903 6.126065 7.567347 6.447727 6.681516 26 H 6.841084 6.755961 8.138677 7.166364 6.968893 27 H 6.650906 6.163104 7.913553 6.752059 7.283205 28 H 4.861301 4.344901 5.657941 4.406833 5.217472 29 H 5.105613 5.186578 6.022377 5.116815 4.765045 21 22 23 24 25 21 H 0.000000 22 H 2.355247 0.000000 23 H 3.358278 2.750273 0.000000 24 H 4.036537 2.356612 1.778435 0.000000 25 N 7.614564 6.358031 4.347764 4.028164 0.000000 26 H 7.928937 6.855921 4.587742 4.613446 1.018159 27 H 8.198991 6.992018 5.038819 4.650048 1.018996 28 H 6.068069 4.641668 3.190713 2.317135 2.076567 29 H 5.704033 4.511944 2.388200 2.353431 2.061868 26 27 28 29 26 H 0.000000 27 H 1.631636 0.000000 28 H 2.934908 2.435504 0.000000 29 H 2.355415 2.923651 1.748333 0.000000 Stoichiometry C10H15N3O Framework group C1[X(C10H15N3O)] Deg. of freedom 81 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 1.471620 1.884141 -0.174233 2 6 0 1.570332 0.375593 0.059680 3 6 0 0.473814 -0.505731 -0.183801 4 7 0 0.617361 -1.841417 -0.198067 5 6 0 1.806486 -2.369019 0.109370 6 6 0 2.913961 -1.609383 0.460274 7 6 0 2.778022 -0.218823 0.407900 8 1 0 3.640618 0.413794 0.600932 9 1 0 3.856457 -2.078183 0.725016 10 1 0 1.864532 -3.456426 0.073450 11 7 0 -0.799048 -0.033326 -0.492091 12 6 0 -1.426551 1.077311 0.255924 13 6 0 -2.923829 0.744757 0.288625 14 6 0 -3.099812 -0.167624 -0.933516 15 6 0 -1.825157 -1.011363 -0.895951 16 1 0 -1.910590 -1.820327 -0.162041 17 1 0 -1.565056 -1.459182 -1.859278 18 1 0 -4.013731 -0.770575 -0.883397 19 1 0 -3.143456 0.438201 -1.847262 20 8 0 -3.167256 0.048606 1.510787 21 1 0 -4.090114 -0.251649 1.504978 22 1 0 -3.539118 1.654918 0.236673 23 1 0 -1.045556 1.147693 1.280164 24 1 0 -1.264153 2.040735 -0.242177 25 7 0 2.719473 2.634648 -0.306206 26 1 0 3.240083 2.622309 0.568701 27 1 0 3.320079 2.200063 -1.005321 28 1 0 0.891291 2.041773 -1.092575 29 1 0 0.898943 2.369514 0.624747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0947187 0.4781440 0.3745609 Standard basis: 6-31G(d) (6D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 240 symmetry adapted basis functions of A symmetry. 240 basis functions, 452 primitive gaussians, 240 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 914.5899441376 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 240 RedAO= T EigKep= 6.97D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Initial guess from the checkpoint file: "/scratch/webmo-13362/514816/Gau-11505.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000722 0.000560 0.001346 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -629.545794268 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0095 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 -0.000080567 -0.000002614 -0.000019462 2 6 0.000100656 0.000001550 0.000048935 3 6 -0.000292249 0.000196627 -0.000206887 4 7 0.000070809 -0.000132526 0.000044420 5 6 -0.000046582 0.000011651 0.000034785 6 6 0.000005017 0.000021647 -0.000027499 7 6 0.000012730 0.000030008 0.000035569 8 1 0.000004943 -0.000006180 -0.000005542 9 1 -0.000005416 0.000000935 -0.000019387 10 1 0.000024719 -0.000001013 -0.000015115 11 7 0.000296204 -0.000064676 0.000236122 12 6 0.000331555 0.000457874 -0.000388600 13 6 0.000241935 0.000032973 0.000110405 14 6 -0.000012312 0.000002235 -0.000136622 15 6 0.000022370 0.000252218 -0.000649497 16 1 0.000002664 -0.000016776 0.000367017 17 1 -0.000148980 -0.000137217 0.000175018 18 1 -0.000131569 -0.000122333 -0.000042196 19 1 -0.000129888 0.000022253 0.000034042 20 8 0.000050822 -0.000701316 0.000138949 21 1 -0.000190712 0.000464292 -0.000124009 22 1 -0.000163571 0.000089010 -0.000077654 23 1 -0.000190816 -0.000194316 0.000088162 24 1 0.000154592 -0.000188173 0.000339190 25 7 0.000024860 -0.000017614 0.000074000 26 1 0.000010464 -0.000000805 -0.000014419 27 1 0.000016690 -0.000005138 -0.000035464 28 1 0.000006777 0.000034523 -0.000012266 29 1 0.000014856 -0.000027103 0.000048006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701316 RMS 0.000178252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000647617 RMS 0.000099884 Search for a local minimum. Step number 5 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.22D-05 DEPred=-6.09D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 8.4853D-01 1.1092D-01 Trust test= 1.02D+00 RLast= 3.70D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00265 0.00375 0.00519 0.00881 0.01112 Eigenvalues --- 0.01364 0.01456 0.01869 0.01945 0.02158 Eigenvalues --- 0.02195 0.02201 0.02329 0.02357 0.02466 Eigenvalues --- 0.02538 0.03393 0.04291 0.04315 0.04733 Eigenvalues --- 0.05101 0.05361 0.05682 0.05884 0.06022 Eigenvalues --- 0.06308 0.06659 0.07067 0.07267 0.08210 Eigenvalues --- 0.08361 0.09653 0.10162 0.10831 0.13143 Eigenvalues --- 0.13749 0.15980 0.15989 0.16000 0.16000 Eigenvalues --- 0.16001 0.17757 0.19579 0.19954 0.21365 Eigenvalues --- 0.22055 0.22095 0.23285 0.24822 0.24907 Eigenvalues --- 0.27304 0.27917 0.28545 0.29454 0.33098 Eigenvalues --- 0.33757 0.33913 0.33937 0.34011 0.34049 Eigenvalues --- 0.34138 0.34280 0.34382 0.34501 0.34882 Eigenvalues --- 0.34994 0.35166 0.35353 0.36802 0.37605 Eigenvalues --- 0.43033 0.44061 0.44527 0.44659 0.45391 Eigenvalues --- 0.46642 0.47120 0.53638 0.54144 0.56549 Eigenvalues --- 0.59854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.80416311D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.71856 -0.48855 -0.24545 0.01545 Iteration 1 RMS(Cart)= 0.00784786 RMS(Int)= 0.00003735 Iteration 2 RMS(Cart)= 0.00004476 RMS(Int)= 0.00001023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89083 -0.00004 0.00006 -0.00022 -0.00015 2.89068 R2 2.76302 -0.00006 0.00007 -0.00019 -0.00012 2.76290 R3 2.07439 0.00003 0.00003 0.00005 0.00008 2.07447 R4 2.07174 0.00001 -0.00007 0.00007 -0.00000 2.07174 R5 2.69799 -0.00014 0.00028 -0.00052 -0.00024 2.69775 R6 2.62740 -0.00001 -0.00002 -0.00004 -0.00006 2.62734 R7 2.53876 0.00003 0.00016 -0.00006 0.00010 2.53886 R8 2.63099 0.00010 0.00018 0.00006 0.00024 2.63123 R9 2.52609 0.00003 -0.00004 0.00008 0.00003 2.52612 R10 2.62303 0.00001 -0.00012 0.00011 -0.00002 2.62302 R11 2.05895 -0.00001 -0.00000 -0.00004 -0.00004 2.05891 R12 2.64216 -0.00003 -0.00005 -0.00002 -0.00007 2.64209 R13 2.05117 -0.00001 -0.00002 -0.00000 -0.00002 2.05114 R14 2.05410 -0.00000 -0.00003 0.00002 -0.00001 2.05410 R15 2.79449 0.00004 0.00117 -0.00100 0.00016 2.79465 R16 2.78538 -0.00024 -0.00044 -0.00051 -0.00096 2.78443 R17 2.89905 -0.00023 -0.00047 0.00060 0.00013 2.89918 R18 2.06938 0.00028 0.00058 0.00041 0.00099 2.07037 R19 2.07239 -0.00040 -0.00106 -0.00043 -0.00149 2.07090 R20 2.90123 -0.00013 -0.00034 -0.00027 -0.00060 2.90063 R21 2.69746 0.00020 -0.00077 0.00161 0.00084 2.69830 R22 2.07842 -0.00003 -0.00012 0.00002 -0.00010 2.07832 R23 2.88952 0.00000 0.00001 -0.00026 -0.00024 2.88928 R24 2.07122 -0.00010 -0.00012 -0.00007 -0.00019 2.07103 R25 2.07342 -0.00004 0.00004 -0.00015 -0.00011 2.07331 R26 2.07039 0.00031 0.00034 0.00082 0.00116 2.07155 R27 2.06681 -0.00010 -0.00053 -0.00003 -0.00056 2.06624 R28 1.83396 -0.00032 -0.00036 -0.00016 -0.00052 1.83344 R29 1.92404 -0.00001 0.00005 -0.00005 -0.00000 1.92404 R30 1.92562 -0.00002 0.00003 -0.00007 -0.00004 1.92559 A1 2.05433 0.00006 0.00001 0.00021 0.00022 2.05455 A2 1.87931 0.00000 0.00036 -0.00006 0.00030 1.87962 A3 1.93784 -0.00007 -0.00010 -0.00064 -0.00075 1.93710 A4 1.87756 -0.00003 -0.00045 0.00032 -0.00013 1.87742 A5 1.85911 0.00002 -0.00021 0.00029 0.00008 1.85919 A6 1.84415 0.00002 0.00043 -0.00012 0.00030 1.84445 A7 2.13306 -0.00002 0.00090 -0.00051 0.00039 2.13344 A8 2.11291 0.00002 -0.00081 0.00056 -0.00026 2.11265 A9 2.03300 0.00001 -0.00016 0.00013 -0.00003 2.03297 A10 2.13350 0.00004 -0.00036 0.00045 0.00009 2.13359 A11 2.12995 0.00004 0.00152 -0.00047 0.00105 2.13100 A12 2.01826 -0.00007 -0.00121 0.00016 -0.00105 2.01721 A13 2.07718 -0.00003 0.00037 -0.00027 0.00010 2.07727 A14 2.15543 -0.00002 -0.00008 0.00002 -0.00007 2.15536 A15 2.01942 -0.00002 -0.00001 -0.00017 -0.00018 2.01924 A16 2.10833 0.00004 0.00009 0.00015 0.00024 2.10858 A17 2.04569 -0.00000 -0.00019 0.00016 -0.00004 2.04566 A18 2.11541 0.00002 0.00015 0.00005 0.00020 2.11561 A19 2.12129 -0.00002 0.00005 -0.00017 -0.00012 2.12118 A20 2.11652 0.00001 0.00038 -0.00019 0.00020 2.11671 A21 2.07712 -0.00001 -0.00019 0.00003 -0.00016 2.07696 A22 2.08865 0.00000 -0.00019 0.00017 -0.00001 2.08864 A23 2.13031 -0.00000 0.00059 0.00035 0.00097 2.13128 A24 2.06233 0.00005 -0.00127 0.00170 0.00046 2.06279 A25 1.91935 -0.00000 -0.00034 -0.00005 -0.00045 1.91891 A26 1.83602 0.00012 0.00070 -0.00008 0.00056 1.83658 A27 1.95385 -0.00005 0.00078 -0.00088 -0.00008 1.95376 A28 1.94681 0.00001 0.00086 -0.00086 0.00002 1.94683 A29 1.91087 0.00001 -0.00244 0.00189 -0.00053 1.91034 A30 1.92266 -0.00015 -0.00036 -0.00013 -0.00047 1.92219 A31 1.89319 0.00005 0.00036 0.00011 0.00046 1.89364 A32 1.79644 -0.00019 0.00051 -0.00035 0.00013 1.79656 A33 1.86545 0.00019 -0.00261 0.00405 0.00145 1.86690 A34 1.94508 -0.00006 0.00056 -0.00240 -0.00183 1.94325 A35 1.95217 0.00003 0.00111 -0.00020 0.00092 1.95308 A36 1.97149 0.00008 0.00122 -0.00195 -0.00072 1.97077 A37 1.92690 -0.00005 -0.00089 0.00103 0.00013 1.92702 A38 1.78525 0.00018 0.00117 -0.00052 0.00064 1.78589 A39 1.96720 -0.00016 -0.00032 -0.00062 -0.00094 1.96626 A40 1.91704 0.00000 0.00009 -0.00009 0.00000 1.91704 A41 1.97188 0.00001 0.00039 0.00030 0.00070 1.97259 A42 1.93724 -0.00014 -0.00116 -0.00020 -0.00136 1.93588 A43 1.88458 0.00010 -0.00016 0.00102 0.00086 1.88544 A44 1.79355 -0.00015 -0.00172 0.00040 -0.00136 1.79219 A45 1.93980 0.00010 0.00026 0.00087 0.00113 1.94093 A46 1.92566 -0.00003 -0.00035 -0.00024 -0.00057 1.92509 A47 1.93787 0.00009 -0.00062 0.00123 0.00062 1.93849 A48 1.98509 0.00016 0.00208 -0.00012 0.00198 1.98707 A49 1.88203 -0.00016 0.00028 -0.00196 -0.00168 1.88035 A50 1.88381 -0.00065 -0.00333 -0.00023 -0.00356 1.88025 A51 1.93115 0.00001 -0.00015 0.00025 0.00010 1.93125 A52 1.92415 0.00002 -0.00004 0.00030 0.00026 1.92441 A53 1.85772 0.00001 -0.00001 0.00024 0.00023 1.85795 D1 -2.81345 -0.00002 -0.00153 -0.00382 -0.00535 -2.81880 D2 0.22599 -0.00000 -0.00253 -0.00164 -0.00417 0.22182 D3 -0.68956 -0.00001 -0.00182 -0.00330 -0.00512 -0.69468 D4 2.34988 0.00000 -0.00282 -0.00112 -0.00394 2.34594 D5 1.32140 -0.00003 -0.00116 -0.00382 -0.00498 1.31642 D6 -1.92235 -0.00001 -0.00216 -0.00164 -0.00380 -1.92615 D7 -1.14756 0.00001 0.00028 0.00062 0.00090 -1.14666 D8 0.90272 0.00004 0.00014 0.00126 0.00140 0.90412 D9 3.01083 -0.00001 0.00016 0.00029 0.00045 3.01128 D10 -1.22207 0.00002 0.00002 0.00093 0.00095 -1.22112 D11 1.04014 -0.00003 -0.00003 0.00015 0.00012 1.04027 D12 3.09042 -0.00000 -0.00016 0.00079 0.00063 3.09105 D13 2.94135 0.00006 -0.00126 0.00504 0.00377 2.94513 D14 -0.13937 0.00004 -0.00032 0.00212 0.00180 -0.13757 D15 -0.10249 0.00004 -0.00026 0.00292 0.00266 -0.09983 D16 3.09997 0.00003 0.00068 0.00001 0.00069 3.10066 D17 -3.00097 -0.00003 0.00111 -0.00290 -0.00180 -3.00277 D18 0.09490 -0.00002 0.00122 -0.00244 -0.00122 0.09368 D19 0.04408 -0.00001 0.00022 -0.00087 -0.00066 0.04342 D20 3.13996 -0.00000 0.00033 -0.00041 -0.00009 3.13987 D21 0.07605 -0.00005 0.00001 -0.00264 -0.00263 0.07342 D22 -3.12277 -0.00002 -0.00080 0.00008 -0.00072 -3.12349 D23 -0.79025 0.00003 -0.00035 0.00200 0.00164 -0.78862 D24 3.00740 -0.00004 0.00153 -0.00141 0.00013 3.00753 D25 2.40844 0.00000 0.00051 -0.00075 -0.00024 2.40820 D26 -0.07709 -0.00006 0.00240 -0.00416 -0.00175 -0.07883 D27 0.01169 0.00001 0.00036 0.00022 0.00058 0.01227 D28 -3.13370 0.00002 -0.00007 0.00105 0.00097 -3.13273 D29 -0.06646 0.00002 -0.00042 0.00175 0.00132 -0.06514 D30 3.11707 0.00000 -0.00074 0.00074 -0.00000 3.11707 D31 3.07911 0.00002 0.00003 0.00088 0.00091 3.08002 D32 -0.02054 -0.00000 -0.00028 -0.00013 -0.00041 -0.02096 D33 0.03474 -0.00002 0.00012 -0.00132 -0.00120 0.03354 D34 -3.06083 -0.00003 0.00001 -0.00178 -0.00177 -3.06261 D35 3.13425 0.00000 0.00044 -0.00030 0.00014 3.13438 D36 0.03867 -0.00001 0.00032 -0.00076 -0.00044 0.03824 D37 -2.54130 -0.00009 -0.00901 -0.00241 -0.01142 -2.55272 D38 -0.46745 -0.00003 -0.01109 -0.00065 -0.01175 -0.47920 D39 1.65763 0.00001 -0.00946 -0.00175 -0.01121 1.64642 D40 -0.00888 -0.00001 -0.01110 0.00133 -0.00977 -0.01865 D41 2.06497 0.00005 -0.01319 0.00309 -0.01011 2.05486 D42 -2.09314 0.00008 -0.01156 0.00199 -0.00956 -2.10270 D43 2.99439 0.00005 0.00727 0.00251 0.00977 3.00416 D44 0.92051 -0.00001 0.00884 0.00044 0.00929 0.92979 D45 -1.16634 0.00014 0.00855 0.00248 0.01103 -1.15531 D46 0.43523 -0.00000 0.00855 -0.00057 0.00798 0.44321 D47 -1.63865 -0.00007 0.01013 -0.00264 0.00749 -1.63116 D48 2.55769 0.00009 0.00984 -0.00060 0.00924 2.56693 D49 -0.41953 0.00000 0.00886 -0.00147 0.00738 -0.41215 D50 1.63913 0.00003 0.00925 -0.00016 0.00908 1.64821 D51 -2.53734 0.00006 0.00682 0.00227 0.00909 -2.52826 D52 -2.52195 -0.00001 0.00881 -0.00138 0.00743 -2.51451 D53 -0.46329 0.00002 0.00920 -0.00007 0.00913 -0.45415 D54 1.64343 0.00004 0.00677 0.00236 0.00914 1.65257 D55 1.68074 0.00001 0.01010 -0.00261 0.00749 1.68822 D56 -2.54379 0.00004 0.01049 -0.00130 0.00919 -2.53460 D57 -0.43707 0.00007 0.00806 0.00114 0.00919 -0.42788 D58 0.67904 0.00005 -0.00333 0.00088 -0.00246 0.67659 D59 2.80176 0.00009 -0.00230 0.00060 -0.00170 2.80007 D60 -1.37924 0.00011 -0.00265 0.00142 -0.00123 -1.38047 D61 -1.31758 -0.00008 -0.00106 -0.00354 -0.00460 -1.32219 D62 0.80514 -0.00004 -0.00003 -0.00382 -0.00384 0.80129 D63 2.90732 -0.00002 -0.00038 -0.00300 -0.00338 2.90394 D64 2.77878 -0.00010 -0.00171 -0.00321 -0.00494 2.77385 D65 -1.38168 -0.00006 -0.00068 -0.00350 -0.00418 -1.38586 D66 0.72050 -0.00004 -0.00103 -0.00268 -0.00371 0.71679 D67 -3.03879 0.00015 0.01315 0.00309 0.01626 -3.02253 D68 -1.08510 0.00005 0.01285 0.00482 0.01766 -1.06743 D69 1.12613 0.00014 0.01461 0.00290 0.01751 1.14364 D70 -0.68288 -0.00008 -0.00303 -0.00035 -0.00336 -0.68625 D71 1.39235 -0.00001 -0.00399 0.00147 -0.00252 1.38983 D72 -2.76439 -0.00004 -0.00258 -0.00025 -0.00282 -2.76721 D73 -2.80239 -0.00001 -0.00357 0.00057 -0.00300 -2.80539 D74 -0.72715 0.00006 -0.00454 0.00239 -0.00216 -0.72931 D75 1.39929 0.00004 -0.00313 0.00067 -0.00246 1.39683 D76 1.36097 -0.00005 -0.00279 -0.00082 -0.00361 1.35736 D77 -2.84698 0.00002 -0.00376 0.00100 -0.00277 -2.84975 D78 -0.72054 0.00000 -0.00235 -0.00072 -0.00307 -0.72361 Item Value Threshold Converged? Maximum Force 0.000648 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.031037 0.001800 NO RMS Displacement 0.007837 0.001200 NO Predicted change in Energy=-8.930047D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006823 -0.023643 -0.000201 2 6 0 0.008692 0.000675 1.529287 3 6 0 1.217124 0.006260 2.289333 4 7 0 1.231799 0.249039 3.610639 5 6 0 0.070763 0.409918 4.253336 6 6 0 -1.167176 0.326230 3.631113 7 6 0 -1.174874 0.138528 2.245655 8 1 0 -2.119308 0.141295 1.707543 9 1 0 -2.088378 0.440923 4.193575 10 1 0 0.146085 0.612657 5.321180 11 7 0 2.464578 -0.171657 1.696923 12 6 0 2.713244 -1.225002 0.689119 13 6 0 4.162802 -1.670664 0.921243 14 6 0 4.791030 -0.451325 1.610155 15 6 0 3.664552 0.020028 2.530224 16 1 0 3.617315 -0.590057 3.439760 17 1 0 3.751410 1.066449 2.835188 18 1 0 5.710984 -0.699694 2.151524 19 1 0 5.033041 0.314813 0.863028 20 8 0 4.116260 -2.805859 1.786115 21 1 0 5.028563 -3.030643 2.027971 22 1 0 4.658293 -1.930024 -0.025739 23 1 0 2.042882 -2.081852 0.818532 24 1 0 2.595088 -0.842051 -0.330843 25 7 0 -1.219233 0.382694 -0.685264 26 1 0 -1.972443 -0.275076 -0.493796 27 1 0 -1.532617 1.288752 -0.340063 28 1 0 0.813472 0.636097 -0.345365 29 1 0 0.258586 -1.021785 -0.377351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529682 0.000000 3 C 2.589920 1.427588 0.000000 4 N 3.822707 2.426871 1.343506 0.000000 5 C 4.276055 2.755318 2.309630 1.336767 0.000000 6 C 3.832378 2.430293 2.754567 2.400303 1.388041 7 C 2.542947 1.390329 2.396050 2.769020 2.378244 8 H 2.732037 2.140077 3.389467 3.855295 3.368921 9 H 4.710992 3.419057 3.839454 3.376419 2.160190 10 H 5.361098 3.843417 3.272146 2.058384 1.089526 11 N 2.990435 2.467626 1.392389 2.314960 3.550187 12 C 3.040253 3.085898 2.512980 3.592041 4.728564 13 C 4.564417 4.518818 3.655238 4.416887 5.672428 14 C 5.066044 4.804332 3.666534 4.142532 5.478054 15 C 4.447914 3.790457 2.459293 2.671709 4.004553 16 H 5.018945 4.125655 2.727636 2.534555 3.773578 17 H 4.821790 4.104777 2.800815 2.760059 3.998668 18 H 6.133875 5.778740 4.551060 4.805436 6.120535 19 H 5.111026 5.078058 4.085435 4.690750 6.010611 20 O 5.274384 4.981437 4.070165 4.580547 5.726644 21 H 6.194628 5.885294 4.880386 5.260853 6.431912 22 H 5.027038 5.269202 4.577161 5.450911 6.695614 23 H 3.008668 2.996668 2.684277 3.726496 4.679322 24 H 2.734635 3.295408 3.079568 4.310953 5.380924 25 N 1.462065 2.560854 3.863387 4.947748 5.104371 26 H 2.055322 2.844960 4.242439 5.233379 5.213365 27 H 2.051283 2.743947 4.014920 4.932651 4.943935 28 H 1.097760 2.136762 2.738842 3.996846 4.663778 29 H 1.096318 2.177875 3.014444 4.297232 4.850599 6 7 8 9 10 6 C 0.000000 7 C 1.398136 0.000000 8 H 2.154269 1.086981 0.000000 9 H 1.085418 2.172630 2.504214 0.000000 10 H 2.159403 3.380619 4.290986 2.508747 0.000000 11 N 4.144709 3.693634 4.594568 5.228569 4.373305 12 C 5.110705 4.404484 5.124208 6.173499 5.605648 13 C 6.303938 5.789476 6.585314 7.365066 6.380205 14 C 6.339486 6.028582 6.936386 7.402460 6.039808 15 C 4.965008 4.849233 5.843333 6.003339 4.529929 16 H 4.875197 4.992174 6.036910 5.846887 4.127433 17 H 5.037252 5.047461 6.049200 6.028235 4.402778 18 H 7.109908 6.937328 7.887829 8.142544 6.537361 19 H 6.790074 6.362464 7.204124 7.862764 6.621644 20 O 6.413166 6.072619 6.897405 7.405066 6.320224 21 H 7.226745 6.969481 7.826616 8.209291 6.925132 22 H 7.238738 6.592722 7.295923 8.303106 7.444112 23 H 4.900402 4.161818 4.801723 5.901070 5.579611 24 H 5.587182 4.670385 5.229485 6.637110 6.329231 25 N 4.317060 2.941407 2.567866 4.955994 6.163956 26 H 4.245574 2.883016 2.245179 4.743158 6.252214 27 H 4.102467 2.852531 2.419412 4.645595 5.943469 28 H 4.453241 3.303707 3.613925 5.390807 5.705759 29 H 4.462928 3.206446 3.369558 5.342389 5.929361 11 12 13 14 15 11 N 0.000000 12 C 1.478865 0.000000 13 C 2.394299 1.534182 0.000000 14 C 2.344807 2.400850 1.534945 0.000000 15 C 1.473455 2.417593 2.386527 1.528939 0.000000 16 H 2.131042 2.964208 2.794314 2.178143 1.096216 17 H 2.117661 3.306683 3.365147 2.210238 1.093410 18 H 3.320337 3.376541 2.203008 1.095940 2.202113 19 H 2.743909 2.789756 2.168600 1.097149 2.176971 20 O 3.110472 2.381379 1.427878 2.455627 2.956920 21 H 3.854532 3.227007 1.955488 2.623714 3.379257 22 H 3.297242 2.188903 1.099798 2.209144 3.364992 23 H 2.144352 1.095593 2.161870 3.292051 3.158734 24 H 2.139696 1.095872 2.170725 2.956738 3.173742 25 N 4.421831 4.465198 5.980255 6.487511 5.858519 26 H 4.949455 4.925171 6.449127 7.085354 6.403709 27 H 4.718016 5.040388 6.541165 6.842495 6.071142 28 H 2.747646 2.853591 4.259513 4.563717 4.095999 29 H 3.145112 2.684026 4.165368 4.981832 4.597822 16 17 18 19 20 16 H 0.000000 17 H 1.768474 0.000000 18 H 2.460695 2.725176 0.000000 19 H 3.076136 2.469200 1.774557 0.000000 20 O 2.809496 4.028454 2.666946 3.381002 0.000000 21 H 3.152971 4.366793 2.431932 3.542484 0.970216 22 H 3.858604 4.241013 2.713365 2.443284 2.084155 23 H 3.402224 4.110689 4.140315 3.832367 2.399855 24 H 3.914830 3.873397 3.986380 2.950810 3.263744 25 N 6.430728 6.129306 7.566165 6.441487 6.688952 26 H 6.842329 6.756058 8.137142 7.160011 6.976759 27 H 6.658737 6.168677 7.914018 6.745655 7.293579 28 H 4.867459 4.351160 5.657245 4.400932 5.224814 29 H 5.102723 5.184684 6.018937 5.110818 4.769188 21 22 23 24 25 21 H 0.000000 22 H 2.359278 0.000000 23 H 3.358160 2.752493 0.000000 24 H 4.034321 2.352358 1.778511 0.000000 25 N 7.618890 6.350508 4.356235 4.021773 0.000000 26 H 7.935147 6.850153 4.594505 4.605470 1.018158 27 H 8.204502 6.984747 5.048515 4.645251 1.018977 28 H 6.069984 4.633550 3.202085 2.315013 2.076447 29 H 5.707343 4.506212 2.395326 2.343866 2.061874 26 27 28 29 26 H 0.000000 27 H 1.631759 0.000000 28 H 2.934892 2.435184 0.000000 29 H 2.355552 2.923762 1.748569 0.000000 Stoichiometry C10H15N3O Framework group C1[X(C10H15N3O)] Deg. of freedom 81 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 1.469642 1.884968 -0.175787 2 6 0 1.571741 0.376724 0.058106 3 6 0 0.476368 -0.506906 -0.181401 4 7 0 0.621742 -1.842486 -0.191522 5 6 0 1.812680 -2.367481 0.113426 6 6 0 2.920189 -1.605156 0.458305 7 6 0 2.781440 -0.214990 0.403821 8 1 0 3.643267 0.419615 0.593709 9 1 0 3.864359 -2.071557 0.721260 10 1 0 1.872088 -3.454876 0.080095 11 7 0 -0.798627 -0.038651 -0.487785 12 6 0 -1.427975 1.072976 0.257364 13 6 0 -2.926538 0.745126 0.280560 14 6 0 -3.096030 -0.174199 -0.936885 15 6 0 -1.823016 -1.019552 -0.887199 16 1 0 -1.912351 -1.823281 -0.147112 17 1 0 -1.557963 -1.476322 -1.844620 18 1 0 -4.011479 -0.774756 -0.888245 19 1 0 -3.132079 0.426048 -1.854567 20 8 0 -3.184018 0.059049 1.506056 21 1 0 -4.103669 -0.249325 1.484456 22 1 0 -3.536924 1.657738 0.216345 23 1 0 -1.053395 1.141056 1.284679 24 1 0 -1.260114 2.035753 -0.238437 25 7 0 2.715611 2.638919 -0.305221 26 1 0 3.235025 2.627243 0.570404 27 1 0 3.318394 2.207057 -1.004122 28 1 0 0.890544 2.041586 -1.095131 29 1 0 0.894355 2.368092 0.622680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0954082 0.4773773 0.3738152 Standard basis: 6-31G(d) (6D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 240 symmetry adapted basis functions of A symmetry. 240 basis functions, 452 primitive gaussians, 240 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 914.3852951722 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 240 RedAO= T EigKep= 6.96D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Initial guess from the checkpoint file: "/scratch/webmo-13362/514816/Gau-11505.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001107 0.000459 -0.000554 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -629.545805837 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0095 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 -0.000073949 -0.000001651 -0.000034208 2 6 0.000093839 0.000034492 0.000018351 3 6 -0.000072569 -0.000078136 -0.000069713 4 7 -0.000008274 -0.000026910 0.000059431 5 6 -0.000011193 0.000083414 0.000014625 6 6 0.000016597 -0.000028174 -0.000016921 7 6 -0.000028318 0.000031077 0.000042379 8 1 0.000010955 -0.000002377 0.000000918 9 1 -0.000003040 0.000010870 -0.000004120 10 1 -0.000000028 -0.000025889 0.000003427 11 7 0.000093064 -0.000092080 0.000071581 12 6 0.000060893 0.000077334 0.000063780 13 6 -0.000080493 0.000014669 -0.000010727 14 6 0.000040629 0.000081118 0.000051647 15 6 -0.000095100 -0.000010827 -0.000271768 16 1 0.000006848 0.000021579 0.000079765 17 1 0.000014845 0.000039081 0.000085202 18 1 -0.000010892 -0.000016010 0.000010090 19 1 -0.000027876 -0.000020101 0.000014933 20 8 0.000029916 -0.000050428 -0.000113411 21 1 0.000004309 0.000062349 0.000051304 22 1 -0.000025534 -0.000054378 -0.000023031 23 1 -0.000060803 -0.000000013 -0.000009140 24 1 0.000040153 -0.000037790 -0.000034181 25 7 0.000032421 -0.000019832 0.000048304 26 1 0.000010462 0.000008687 -0.000005545 27 1 0.000012874 -0.000005568 -0.000030739 28 1 0.000011748 0.000004109 -0.000009202 29 1 0.000018516 0.000001385 0.000016970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271768 RMS 0.000053195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108252 RMS 0.000028475 Search for a local minimum. Step number 6 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.16D-05 DEPred=-8.93D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-02 DXNew= 8.4853D-01 1.6868D-01 Trust test= 1.30D+00 RLast= 5.62D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00242 0.00376 0.00521 0.00879 0.01008 Eigenvalues --- 0.01362 0.01431 0.01838 0.01985 0.02158 Eigenvalues --- 0.02195 0.02198 0.02334 0.02357 0.02465 Eigenvalues --- 0.02527 0.03365 0.04288 0.04307 0.04744 Eigenvalues --- 0.05179 0.05289 0.05683 0.05875 0.06041 Eigenvalues --- 0.06312 0.06664 0.07056 0.07247 0.08162 Eigenvalues --- 0.08405 0.09685 0.10159 0.10828 0.12924 Eigenvalues --- 0.13730 0.15978 0.15990 0.15996 0.16000 Eigenvalues --- 0.16002 0.17911 0.19652 0.19955 0.21306 Eigenvalues --- 0.22029 0.22103 0.23288 0.24827 0.24907 Eigenvalues --- 0.27433 0.27947 0.28469 0.29460 0.32996 Eigenvalues --- 0.33630 0.33914 0.34002 0.34035 0.34103 Eigenvalues --- 0.34158 0.34342 0.34358 0.34502 0.34882 Eigenvalues --- 0.35071 0.35164 0.35353 0.36807 0.37603 Eigenvalues --- 0.43408 0.44056 0.44527 0.44660 0.45385 Eigenvalues --- 0.46607 0.47119 0.53721 0.54083 0.56544 Eigenvalues --- 0.60003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-2.84741490D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25859 -0.10190 -0.12631 -0.07815 0.04777 Iteration 1 RMS(Cart)= 0.00350244 RMS(Int)= 0.00000667 Iteration 2 RMS(Cart)= 0.00000869 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89068 0.00001 -0.00005 0.00007 0.00003 2.89071 R2 2.76290 -0.00006 -0.00006 -0.00010 -0.00016 2.76274 R3 2.07447 0.00001 0.00005 -0.00000 0.00004 2.07451 R4 2.07174 -0.00000 0.00000 -0.00003 -0.00003 2.07171 R5 2.69775 -0.00010 -0.00009 -0.00009 -0.00018 2.69757 R6 2.62734 0.00003 -0.00002 0.00007 0.00005 2.62739 R7 2.53886 0.00007 0.00005 0.00010 0.00015 2.53900 R8 2.63123 0.00001 0.00013 -0.00008 0.00005 2.63129 R9 2.52612 0.00001 0.00001 0.00001 0.00002 2.52614 R10 2.62302 -0.00000 -0.00001 -0.00001 -0.00002 2.62299 R11 2.05891 -0.00000 -0.00002 0.00001 -0.00001 2.05890 R12 2.64209 -0.00001 -0.00004 0.00000 -0.00004 2.64205 R13 2.05114 0.00000 -0.00001 0.00001 -0.00000 2.05114 R14 2.05410 -0.00001 -0.00001 -0.00002 -0.00003 2.05407 R15 2.79465 -0.00002 0.00026 -0.00031 -0.00005 2.79460 R16 2.78443 -0.00011 -0.00051 0.00000 -0.00051 2.78392 R17 2.89918 -0.00006 -0.00058 0.00057 -0.00001 2.89917 R18 2.07037 0.00004 0.00047 -0.00022 0.00025 2.07062 R19 2.07090 0.00001 -0.00072 0.00052 -0.00020 2.07070 R20 2.90063 0.00005 -0.00009 0.00023 0.00014 2.90077 R21 2.69830 -0.00005 -0.00001 0.00005 0.00004 2.69834 R22 2.07832 0.00002 -0.00000 0.00005 0.00005 2.07836 R23 2.88928 -0.00003 -0.00003 -0.00013 -0.00016 2.88911 R24 2.07103 -0.00000 -0.00016 0.00016 -0.00000 2.07102 R25 2.07331 -0.00003 -0.00003 -0.00007 -0.00010 2.07321 R26 2.07155 0.00005 0.00043 -0.00008 0.00035 2.07190 R27 2.06624 0.00006 -0.00020 0.00026 0.00006 2.06631 R28 1.83344 0.00000 -0.00038 0.00035 -0.00003 1.83341 R29 1.92404 -0.00001 -0.00000 -0.00003 -0.00003 1.92401 R30 1.92559 -0.00002 -0.00002 -0.00003 -0.00004 1.92554 A1 2.05455 0.00006 0.00010 0.00018 0.00028 2.05483 A2 1.87962 -0.00000 0.00013 0.00001 0.00014 1.87976 A3 1.93710 -0.00004 -0.00027 -0.00013 -0.00040 1.93670 A4 1.87742 -0.00002 -0.00009 0.00001 -0.00008 1.87734 A5 1.85919 0.00000 -0.00002 0.00007 0.00005 1.85925 A6 1.84445 0.00000 0.00015 -0.00017 -0.00002 1.84443 A7 2.13344 -0.00005 0.00014 -0.00008 0.00007 2.13351 A8 2.11265 0.00005 -0.00011 0.00012 0.00000 2.11265 A9 2.03297 -0.00000 -0.00001 -0.00002 -0.00003 2.03294 A10 2.13359 0.00002 -0.00001 0.00001 0.00000 2.13360 A11 2.13100 -0.00007 0.00033 -0.00013 0.00020 2.13120 A12 2.01721 0.00005 -0.00032 0.00002 -0.00029 2.01692 A13 2.07727 -0.00001 0.00006 0.00002 0.00008 2.07735 A14 2.15536 -0.00002 -0.00003 -0.00007 -0.00010 2.15526 A15 2.01924 0.00001 -0.00006 0.00007 0.00001 2.01925 A16 2.10858 0.00001 0.00009 -0.00001 0.00008 2.10866 A17 2.04566 0.00001 -0.00003 0.00004 0.00001 2.04567 A18 2.11561 -0.00000 0.00008 -0.00004 0.00004 2.11566 A19 2.12118 -0.00001 -0.00004 -0.00002 -0.00005 2.12113 A20 2.11671 0.00000 0.00009 -0.00000 0.00008 2.11680 A21 2.07696 -0.00001 -0.00006 -0.00002 -0.00008 2.07687 A22 2.08864 0.00000 -0.00002 0.00003 0.00001 2.08865 A23 2.13128 -0.00000 0.00042 0.00033 0.00076 2.13204 A24 2.06279 -0.00001 0.00008 0.00010 0.00018 2.06297 A25 1.91891 0.00004 -0.00007 0.00020 0.00014 1.91905 A26 1.83658 0.00000 0.00050 -0.00047 0.00003 1.83662 A27 1.95376 -0.00002 0.00005 -0.00009 -0.00004 1.95372 A28 1.94683 0.00004 0.00043 -0.00011 0.00032 1.94715 A29 1.91034 0.00004 -0.00016 0.00039 0.00023 1.91058 A30 1.92219 -0.00005 -0.00106 0.00058 -0.00048 1.92170 A31 1.89364 -0.00001 0.00020 -0.00026 -0.00007 1.89358 A32 1.79656 -0.00004 -0.00017 0.00036 0.00020 1.79676 A33 1.86690 0.00004 -0.00038 0.00086 0.00047 1.86737 A34 1.94325 -0.00000 -0.00062 0.00030 -0.00032 1.94293 A35 1.95308 -0.00001 0.00056 -0.00046 0.00010 1.95319 A36 1.97077 0.00004 0.00014 -0.00003 0.00011 1.97088 A37 1.92702 -0.00003 0.00037 -0.00087 -0.00050 1.92653 A38 1.78589 0.00001 0.00075 -0.00057 0.00019 1.78608 A39 1.96626 -0.00001 -0.00059 0.00049 -0.00010 1.96616 A40 1.91704 -0.00001 0.00002 -0.00016 -0.00014 1.91690 A41 1.97259 0.00000 0.00010 0.00006 0.00016 1.97275 A42 1.93588 -0.00002 -0.00069 0.00029 -0.00039 1.93549 A43 1.88544 0.00001 0.00037 -0.00012 0.00025 1.88569 A44 1.79219 -0.00002 -0.00070 0.00049 -0.00020 1.79199 A45 1.94093 0.00001 0.00029 0.00004 0.00033 1.94126 A46 1.92509 0.00002 -0.00023 0.00045 0.00022 1.92531 A47 1.93849 0.00003 0.00027 -0.00014 0.00012 1.93861 A48 1.98707 0.00000 0.00104 -0.00060 0.00044 1.98750 A49 1.88035 -0.00004 -0.00063 -0.00021 -0.00084 1.87951 A50 1.88025 -0.00004 -0.00274 0.00220 -0.00054 1.87971 A51 1.93125 0.00000 0.00003 0.00007 0.00009 1.93134 A52 1.92441 0.00002 0.00009 0.00014 0.00023 1.92464 A53 1.85795 0.00000 0.00011 0.00007 0.00018 1.85813 D1 -2.81880 -0.00000 -0.00164 0.00025 -0.00139 -2.82019 D2 0.22182 0.00000 -0.00137 0.00045 -0.00093 0.22090 D3 -0.69468 0.00001 -0.00158 0.00040 -0.00118 -0.69586 D4 2.34594 0.00001 -0.00131 0.00059 -0.00072 2.34522 D5 1.31642 -0.00002 -0.00147 0.00013 -0.00134 1.31508 D6 -1.92615 -0.00001 -0.00120 0.00032 -0.00088 -1.92703 D7 -1.14666 0.00001 0.00028 0.00066 0.00095 -1.14572 D8 0.90412 0.00002 0.00049 0.00087 0.00136 0.90548 D9 3.01128 -0.00001 0.00011 0.00051 0.00062 3.01190 D10 -1.22112 0.00001 0.00031 0.00072 0.00104 -1.22008 D11 1.04027 -0.00000 -0.00001 0.00068 0.00066 1.04093 D12 3.09105 0.00001 0.00019 0.00089 0.00108 3.09213 D13 2.94513 0.00002 0.00098 0.00005 0.00103 2.94616 D14 -0.13757 0.00006 0.00096 0.00211 0.00308 -0.13449 D15 -0.09983 0.00001 0.00073 -0.00014 0.00059 -0.09924 D16 3.10066 0.00005 0.00071 0.00192 0.00263 3.10329 D17 -3.00277 -0.00001 -0.00041 -0.00022 -0.00063 -3.00340 D18 0.09368 -0.00000 -0.00020 -0.00014 -0.00034 0.09333 D19 0.04342 -0.00000 -0.00015 -0.00004 -0.00019 0.04323 D20 3.13987 0.00000 0.00006 0.00004 0.00010 3.13997 D21 0.07342 -0.00001 -0.00079 0.00013 -0.00066 0.07276 D22 -3.12349 -0.00005 -0.00076 -0.00181 -0.00256 -3.12605 D23 -0.78862 0.00000 0.00010 -0.00076 -0.00065 -0.78927 D24 3.00753 -0.00005 -0.00063 -0.00190 -0.00253 3.00501 D25 2.40820 0.00004 0.00008 0.00117 0.00126 2.40946 D26 -0.07883 -0.00001 -0.00065 0.00003 -0.00062 -0.07946 D27 0.01227 0.00001 0.00027 0.00007 0.00034 0.01261 D28 -3.13273 -0.00001 0.00022 -0.00070 -0.00048 -3.13321 D29 -0.06514 -0.00000 0.00029 -0.00025 0.00004 -0.06510 D30 3.11707 -0.00000 -0.00015 0.00003 -0.00013 3.11694 D31 3.08002 0.00002 0.00034 0.00056 0.00090 3.08092 D32 -0.02096 0.00002 -0.00010 0.00084 0.00074 -0.02022 D33 0.03354 0.00000 -0.00032 0.00023 -0.00009 0.03345 D34 -3.06261 -0.00000 -0.00053 0.00015 -0.00038 -3.06299 D35 3.13438 0.00000 0.00012 -0.00005 0.00007 3.13446 D36 0.03824 -0.00000 -0.00009 -0.00013 -0.00022 0.03802 D37 -2.55272 -0.00003 -0.00396 -0.00021 -0.00418 -2.55690 D38 -0.47920 0.00001 -0.00382 -0.00008 -0.00391 -0.48311 D39 1.64642 0.00001 -0.00323 -0.00056 -0.00380 1.64263 D40 -0.01865 0.00000 -0.00325 0.00081 -0.00245 -0.02111 D41 2.05486 0.00004 -0.00312 0.00094 -0.00218 2.05268 D42 -2.10270 0.00004 -0.00252 0.00046 -0.00206 -2.10476 D43 3.00416 0.00004 0.00306 0.00055 0.00360 3.00776 D44 0.92979 0.00001 0.00301 0.00041 0.00342 0.93321 D45 -1.15531 0.00004 0.00376 0.00035 0.00411 -1.15120 D46 0.44321 0.00000 0.00224 -0.00052 0.00172 0.44493 D47 -1.63116 -0.00003 0.00219 -0.00065 0.00153 -1.62962 D48 2.56693 0.00001 0.00294 -0.00072 0.00222 2.56915 D49 -0.41215 0.00001 0.00289 -0.00070 0.00219 -0.40996 D50 1.64821 -0.00000 0.00329 -0.00068 0.00261 1.65081 D51 -2.52826 -0.00002 0.00314 -0.00103 0.00211 -2.52615 D52 -2.51451 0.00001 0.00263 -0.00052 0.00211 -2.51241 D53 -0.45415 0.00000 0.00303 -0.00051 0.00252 -0.45163 D54 1.65257 -0.00001 0.00287 -0.00085 0.00202 1.65459 D55 1.68822 0.00003 0.00314 -0.00080 0.00234 1.69057 D56 -2.53460 0.00002 0.00354 -0.00078 0.00275 -2.53185 D57 -0.42788 0.00000 0.00339 -0.00113 0.00226 -0.42562 D58 0.67659 -0.00000 -0.00135 0.00019 -0.00116 0.67542 D59 2.80007 0.00000 -0.00106 0.00016 -0.00090 2.79917 D60 -1.38047 0.00001 -0.00097 0.00022 -0.00075 -1.38122 D61 -1.32219 -0.00003 -0.00106 -0.00081 -0.00187 -1.32406 D62 0.80129 -0.00002 -0.00077 -0.00083 -0.00161 0.79969 D63 2.90394 -0.00001 -0.00068 -0.00078 -0.00146 2.90248 D64 2.77385 -0.00001 -0.00213 0.00075 -0.00137 2.77248 D65 -1.38586 0.00000 -0.00183 0.00073 -0.00111 -1.38697 D66 0.71679 0.00001 -0.00174 0.00078 -0.00096 0.71583 D67 -3.02253 0.00006 0.00529 0.00168 0.00698 -3.01555 D68 -1.06743 0.00003 0.00516 0.00237 0.00753 -1.05991 D69 1.14364 0.00005 0.00606 0.00130 0.00736 1.15100 D70 -0.68625 0.00000 -0.00057 0.00031 -0.00026 -0.68650 D71 1.38983 0.00002 -0.00050 0.00058 0.00007 1.38991 D72 -2.76721 -0.00001 -0.00038 -0.00024 -0.00062 -2.76783 D73 -2.80539 0.00000 -0.00039 0.00005 -0.00034 -2.80573 D74 -0.72931 0.00002 -0.00032 0.00031 -0.00001 -0.72932 D75 1.39683 -0.00001 -0.00020 -0.00050 -0.00070 1.39613 D76 1.35736 -0.00001 -0.00044 -0.00005 -0.00049 1.35686 D77 -2.84975 0.00001 -0.00037 0.00021 -0.00016 -2.84991 D78 -0.72361 -0.00002 -0.00025 -0.00060 -0.00085 -0.72446 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.013323 0.001800 NO RMS Displacement 0.003500 0.001200 NO Predicted change in Energy=-1.402787D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006690 -0.025499 0.000409 2 6 0 0.008018 0.000504 1.529884 3 6 0 1.216024 0.003464 2.290439 4 7 0 1.230652 0.246528 3.611772 5 6 0 0.069767 0.411019 4.253849 6 6 0 -1.168042 0.330463 3.630983 7 6 0 -1.175512 0.142000 2.245649 8 1 0 -2.119650 0.146760 1.707062 9 1 0 -2.089262 0.447912 4.192848 10 1 0 0.145126 0.613321 5.321769 11 7 0 2.463676 -0.175080 1.698566 12 6 0 2.713000 -1.227400 0.689893 13 6 0 4.164091 -1.669592 0.919008 14 6 0 4.790130 -0.450298 1.610157 15 6 0 3.663334 0.017011 2.531755 16 1 0 3.617750 -0.594949 3.440336 17 1 0 3.748266 1.062812 2.839499 18 1 0 5.710985 -0.697908 2.150340 19 1 0 5.029740 0.317911 0.864464 20 8 0 4.122494 -2.807439 1.780676 21 1 0 5.035613 -3.025680 2.025361 22 1 0 4.658739 -1.925239 -0.029452 23 1 0 2.044726 -2.085919 0.820147 24 1 0 2.592403 -0.844608 -0.329729 25 7 0 -1.218249 0.381803 -0.685893 26 1 0 -1.972839 -0.274079 -0.493465 27 1 0 -1.529984 1.289296 -0.343047 28 1 0 0.814562 0.632479 -0.345331 29 1 0 0.257105 -1.024569 -0.375128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529697 0.000000 3 C 2.589897 1.427491 0.000000 4 N 3.822829 2.426854 1.343583 0.000000 5 C 4.276247 2.755417 2.309759 1.336778 0.000000 6 C 3.832464 2.430352 2.754589 2.400239 1.388028 7 C 2.542984 1.390354 2.395964 2.768907 2.378226 8 H 2.731970 2.140036 3.389334 3.855177 3.368902 9 H 4.711017 3.419084 3.839480 3.376394 2.160205 10 H 5.361355 3.843531 3.272263 2.058396 1.089521 11 N 2.990467 2.467700 1.392418 2.314834 3.550181 12 C 3.040405 3.087112 2.513505 3.592658 4.729998 13 C 4.564082 4.520546 3.656642 4.418999 5.675702 14 C 5.064883 4.803984 3.666459 4.142694 5.478395 15 C 4.447535 3.790166 2.459216 2.671527 4.004320 16 H 5.019674 4.127295 2.729222 2.536871 3.776501 17 H 4.821229 4.102810 2.799274 2.757010 3.994569 18 H 6.132970 5.778978 4.551508 4.806363 6.121913 19 H 5.108380 5.075551 4.083712 4.688908 6.008156 20 O 5.277157 4.987620 4.075365 4.587197 5.735823 21 H 6.196094 5.888973 4.882135 5.263247 6.437134 22 H 5.025083 5.269651 4.577562 5.452235 6.698018 23 H 3.011792 3.000844 2.685894 3.727759 4.682464 24 H 2.732369 3.294149 3.078786 4.310495 5.380472 25 N 1.461979 2.561013 3.863596 4.948266 5.104987 26 H 2.055295 2.844843 4.242169 5.233197 5.213309 27 H 2.051345 2.744869 4.016114 4.934477 4.945910 28 H 1.097784 2.136899 2.739364 3.997593 4.664357 29 H 1.096301 2.177588 3.013573 4.296376 4.850097 6 7 8 9 10 6 C 0.000000 7 C 1.398115 0.000000 8 H 2.154246 1.086965 0.000000 9 H 1.085418 2.172580 2.504146 0.000000 10 H 2.159439 3.380642 4.291036 2.508847 0.000000 11 N 4.144779 3.693716 4.594620 5.228652 4.373196 12 C 5.112674 4.406377 5.126153 6.175685 5.606826 13 C 6.307668 5.792513 6.588290 7.369279 6.383421 14 C 6.339807 6.028562 6.936204 7.402912 6.040150 15 C 4.964751 4.848909 5.842932 6.003105 4.529630 16 H 4.878170 4.994571 6.039216 5.850113 4.130233 17 H 5.033177 5.044219 6.045991 6.023818 4.398445 18 H 7.111320 6.938183 7.888524 8.144237 6.538812 19 H 6.787215 6.359542 7.200905 7.859722 6.619236 20 O 6.423383 6.081469 6.906307 7.416320 6.329328 21 H 7.233744 6.975730 7.833484 8.217523 6.930042 22 H 7.241434 6.594547 7.297617 8.306334 7.446647 23 H 4.905260 4.167207 4.807650 5.906375 5.582022 24 H 5.586500 4.669385 5.228266 6.636437 6.328834 25 N 4.317474 2.941645 2.567879 4.956324 6.164770 26 H 4.245497 2.882984 2.245212 4.743032 6.252215 27 H 4.104056 2.853644 2.419926 4.647048 5.945845 28 H 4.453427 3.303657 3.613564 5.390856 5.706534 29 H 4.462744 3.206517 3.369939 5.342288 5.928731 11 12 13 14 15 11 N 0.000000 12 C 1.478838 0.000000 13 C 2.394303 1.534175 0.000000 14 C 2.344344 2.401093 1.535020 0.000000 15 C 1.473187 2.417468 2.386700 1.528852 0.000000 16 H 2.131182 2.963698 2.794716 2.178292 1.096400 17 H 2.117611 3.307213 3.365594 2.210490 1.093443 18 H 3.320010 3.376564 2.203004 1.095939 2.202149 19 H 2.742890 2.790295 2.168522 1.097094 2.176571 20 O 3.112512 2.381807 1.427899 2.455794 2.958456 21 H 3.853255 3.226735 1.955132 2.620161 3.376026 22 H 3.296575 2.188684 1.099822 2.209306 3.364959 23 H 2.144398 1.095724 2.162131 3.291902 3.157817 24 H 2.139818 1.095765 2.170287 2.957810 3.174487 25 N 4.421803 4.465091 5.979424 6.485743 5.858002 26 H 4.949492 4.926077 6.450151 7.084774 6.403369 27 H 4.718252 5.040202 6.539900 6.839959 6.070729 28 H 2.747589 2.852175 4.256457 4.560864 4.095354 29 H 3.144964 2.684553 4.165979 4.981913 4.597527 16 17 18 19 20 16 H 0.000000 17 H 1.768109 0.000000 18 H 2.460960 2.725315 0.000000 19 H 3.076060 2.469376 1.774672 0.000000 20 O 2.811467 4.029887 2.666472 3.380879 0.000000 21 H 3.149752 4.363008 2.426987 3.539394 0.970199 22 H 3.859114 4.241260 2.713863 2.443041 2.083841 23 H 3.400410 4.110272 4.139740 3.832841 2.400068 24 H 3.914978 3.875342 3.987207 2.952652 3.263080 25 N 6.431695 6.128494 7.564673 6.437783 6.691694 26 H 6.843423 6.754774 8.136983 7.157550 6.981598 27 H 6.660596 6.167643 7.911864 6.740300 7.296845 28 H 4.867825 4.351431 5.654490 4.396621 5.224495 29 H 5.102575 5.184515 6.019095 5.110468 4.771514 21 22 23 24 25 21 H 0.000000 22 H 2.361199 0.000000 23 H 3.358735 2.753308 0.000000 24 H 4.033956 2.351101 1.778488 0.000000 25 N 7.620540 6.347626 4.359451 4.018956 0.000000 26 H 7.939408 6.849779 4.598823 4.603667 1.018143 27 H 8.205817 6.980822 5.052093 4.641961 1.018953 28 H 6.067914 4.628110 3.203331 2.311438 2.076329 29 H 5.709723 4.506116 2.398069 2.342662 2.061826 26 27 28 29 26 H 0.000000 27 H 1.631835 0.000000 28 H 2.934859 2.434813 0.000000 29 H 2.355820 2.923814 1.748558 0.000000 Stoichiometry C10H15N3O Framework group C1[X(C10H15N3O)] Deg. of freedom 81 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 1.468061 1.885520 -0.174908 2 6 0 1.572292 0.377334 0.058513 3 6 0 0.477305 -0.507378 -0.178174 4 7 0 0.623860 -1.842910 -0.187683 5 6 0 1.816049 -2.366709 0.114468 6 6 0 2.923660 -1.603136 0.456195 7 6 0 2.783399 -0.213151 0.401487 8 1 0 3.644979 0.422393 0.589259 9 1 0 3.868942 -2.068440 0.717088 10 1 0 1.876148 -3.454094 0.082229 11 7 0 -0.798294 -0.040764 -0.484678 12 6 0 -1.429132 1.071460 0.258265 13 6 0 -2.928001 0.744753 0.276896 14 6 0 -3.094137 -0.177387 -0.938976 15 6 0 -1.821355 -1.022615 -0.884173 16 1 0 -1.912545 -1.824949 -0.142527 17 1 0 -1.553796 -1.482188 -1.839590 18 1 0 -4.009827 -0.777669 -0.891484 19 1 0 -3.127308 0.420845 -1.858016 20 8 0 -3.191107 0.062185 1.503180 21 1 0 -4.109048 -0.250714 1.475527 22 1 0 -3.537205 1.657875 0.208427 23 1 0 -1.057422 1.139625 1.286757 24 1 0 -1.259559 2.034029 -0.237120 25 7 0 2.712655 2.641321 -0.305803 26 1 0 3.233724 2.629524 0.568819 27 1 0 3.314764 2.211433 -1.006464 28 1 0 0.887423 2.041807 -1.093365 29 1 0 0.893200 2.367374 0.624607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0957544 0.4770857 0.3734951 Standard basis: 6-31G(d) (6D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 240 symmetry adapted basis functions of A symmetry. 240 basis functions, 452 primitive gaussians, 240 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 914.3030777827 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 240 RedAO= T EigKep= 6.96D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Initial guess from the checkpoint file: "/scratch/webmo-13362/514816/Gau-11505.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000387 0.000185 -0.000349 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -629.545807130 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0095 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 -0.000028217 0.000006567 -0.000020805 2 6 0.000019135 0.000002415 0.000012789 3 6 0.000022632 0.000124262 -0.000046904 4 7 -0.000006730 -0.000027648 0.000035212 5 6 0.000003865 -0.000030491 0.000002728 6 6 0.000003099 -0.000007430 -0.000009099 7 6 -0.000017615 -0.000010342 0.000007675 8 1 0.000000420 0.000007372 -0.000003275 9 1 -0.000002155 0.000017774 -0.000001942 10 1 -0.000000359 0.000002917 -0.000000913 11 7 0.000006853 -0.000112496 0.000022963 12 6 0.000018395 0.000006282 0.000122983 13 6 -0.000046192 -0.000045983 -0.000001099 14 6 0.000010810 0.000056994 0.000007797 15 6 -0.000076317 -0.000070995 -0.000054674 16 1 0.000005015 0.000020812 -0.000003720 17 1 0.000021984 0.000034661 0.000009305 18 1 0.000005537 0.000002393 0.000002489 19 1 0.000013876 -0.000007212 -0.000000935 20 8 0.000003310 0.000041531 -0.000063068 21 1 0.000011411 -0.000011131 0.000048712 22 1 0.000000805 -0.000015265 -0.000010376 23 1 -0.000001577 0.000031623 -0.000024470 24 1 -0.000003569 0.000010848 -0.000061520 25 7 0.000014618 -0.000024959 0.000032820 26 1 0.000000126 0.000009575 -0.000002242 27 1 0.000007860 -0.000002227 -0.000009640 28 1 -0.000008645 0.000002062 0.000008860 29 1 0.000021627 -0.000011907 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124262 RMS 0.000032855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061859 RMS 0.000014825 Search for a local minimum. Step number 7 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.29D-06 DEPred=-1.40D-06 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 8.4853D-01 5.9495D-02 Trust test= 9.22D-01 RLast= 1.98D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00219 0.00396 0.00517 0.00800 0.00908 Eigenvalues --- 0.01362 0.01402 0.01805 0.02158 0.02181 Eigenvalues --- 0.02196 0.02247 0.02356 0.02436 0.02514 Eigenvalues --- 0.02708 0.03360 0.04290 0.04299 0.04762 Eigenvalues --- 0.05188 0.05318 0.05685 0.05843 0.06048 Eigenvalues --- 0.06314 0.06668 0.07071 0.07226 0.08171 Eigenvalues --- 0.08412 0.09657 0.10158 0.10825 0.12931 Eigenvalues --- 0.13726 0.15976 0.15990 0.15995 0.16001 Eigenvalues --- 0.16011 0.18063 0.19697 0.20093 0.21594 Eigenvalues --- 0.22086 0.22103 0.23354 0.24827 0.24914 Eigenvalues --- 0.27405 0.27956 0.28518 0.29478 0.32745 Eigenvalues --- 0.33712 0.33916 0.34018 0.34054 0.34105 Eigenvalues --- 0.34256 0.34323 0.34376 0.34505 0.34882 Eigenvalues --- 0.35164 0.35351 0.35592 0.36787 0.37590 Eigenvalues --- 0.43671 0.44050 0.44524 0.44658 0.45398 Eigenvalues --- 0.46638 0.47120 0.53892 0.53977 0.56534 Eigenvalues --- 0.58439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-7.27291445D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.75583 0.50323 -0.30191 0.01134 -0.00029 RFO-DIIS coefs: 0.03181 Iteration 1 RMS(Cart)= 0.00068868 RMS(Int)= 0.00000378 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89071 -0.00001 -0.00007 0.00005 -0.00001 2.89069 R2 2.76274 -0.00003 -0.00003 -0.00006 -0.00009 2.76265 R3 2.07451 -0.00001 0.00002 -0.00003 -0.00001 2.07450 R4 2.07171 0.00002 0.00002 -0.00001 0.00002 2.07173 R5 2.69757 -0.00003 -0.00010 0.00003 -0.00006 2.69750 R6 2.62739 0.00001 -0.00003 0.00004 0.00002 2.62741 R7 2.53900 0.00002 -0.00003 0.00008 0.00005 2.53905 R8 2.63129 -0.00001 0.00006 -0.00007 -0.00001 2.63128 R9 2.52614 0.00000 0.00002 -0.00001 0.00001 2.52615 R10 2.62299 0.00001 0.00002 -0.00002 0.00001 2.62300 R11 2.05890 -0.00000 -0.00001 0.00001 -0.00000 2.05889 R12 2.64205 -0.00001 -0.00002 -0.00000 -0.00002 2.64204 R13 2.05114 0.00000 -0.00000 0.00001 0.00001 2.05115 R14 2.05407 0.00000 0.00001 -0.00001 -0.00000 2.05407 R15 2.79460 -0.00004 -0.00004 -0.00005 -0.00009 2.79451 R16 2.78392 -0.00005 -0.00023 0.00004 -0.00018 2.78374 R17 2.89917 -0.00001 -0.00033 0.00024 -0.00009 2.89908 R18 2.07062 -0.00003 0.00022 -0.00023 -0.00001 2.07061 R19 2.07070 0.00006 -0.00036 0.00044 0.00008 2.07078 R20 2.90077 0.00003 -0.00006 0.00018 0.00011 2.90088 R21 2.69834 -0.00004 0.00021 -0.00027 -0.00006 2.69828 R22 2.07836 0.00001 0.00001 0.00003 0.00004 2.07840 R23 2.88911 -0.00001 -0.00000 -0.00001 -0.00002 2.88909 R24 2.07102 0.00001 -0.00011 0.00011 0.00000 2.07103 R25 2.07321 -0.00000 -0.00002 -0.00000 -0.00002 2.07318 R26 2.07190 -0.00001 0.00024 -0.00021 0.00003 2.07193 R27 2.06631 0.00004 -0.00008 0.00017 0.00009 2.06640 R28 1.83341 0.00003 -0.00024 0.00025 0.00001 1.83342 R29 1.92401 -0.00001 -0.00001 -0.00001 -0.00002 1.92400 R30 1.92554 -0.00001 -0.00001 -0.00001 -0.00002 1.92552 A1 2.05483 -0.00000 0.00001 0.00003 0.00005 2.05488 A2 1.87976 -0.00000 0.00000 -0.00001 -0.00000 1.87976 A3 1.93670 -0.00001 -0.00013 0.00003 -0.00010 1.93660 A4 1.87734 0.00000 0.00004 -0.00004 0.00000 1.87734 A5 1.85925 0.00001 0.00003 0.00004 0.00006 1.85931 A6 1.84443 -0.00000 0.00005 -0.00006 -0.00002 1.84441 A7 2.13351 -0.00002 -0.00007 0.00005 -0.00002 2.13349 A8 2.11265 0.00001 0.00007 -0.00005 0.00002 2.11267 A9 2.03294 0.00001 0.00003 -0.00000 0.00003 2.03297 A10 2.13360 0.00000 0.00008 -0.00006 0.00002 2.13361 A11 2.13120 -0.00003 -0.00006 0.00005 -0.00001 2.13119 A12 2.01692 0.00003 0.00002 0.00001 0.00002 2.01694 A13 2.07735 -0.00001 -0.00005 0.00005 -0.00001 2.07735 A14 2.15526 0.00000 0.00002 -0.00001 0.00000 2.15527 A15 2.01925 -0.00000 -0.00006 0.00005 -0.00000 2.01925 A16 2.10866 -0.00000 0.00004 -0.00004 0.00000 2.10866 A17 2.04567 0.00000 0.00001 0.00001 0.00002 2.04569 A18 2.11566 -0.00000 0.00003 -0.00003 0.00000 2.11566 A19 2.12113 -0.00000 -0.00004 0.00002 -0.00002 2.12110 A20 2.11680 -0.00001 -0.00003 0.00001 -0.00001 2.11678 A21 2.07687 0.00000 0.00001 -0.00002 -0.00001 2.07686 A22 2.08865 0.00001 0.00002 -0.00000 0.00002 2.08868 A23 2.13204 0.00000 0.00007 0.00018 0.00025 2.13228 A24 2.06297 -0.00000 0.00032 -0.00022 0.00009 2.06306 A25 1.91905 0.00001 -0.00004 0.00011 0.00009 1.91913 A26 1.83662 0.00000 0.00026 -0.00028 -0.00000 1.83661 A27 1.95372 -0.00001 -0.00014 0.00012 -0.00003 1.95369 A28 1.94715 0.00001 0.00006 0.00009 0.00014 1.94730 A29 1.91058 0.00001 0.00035 -0.00014 0.00020 1.91078 A30 1.92170 -0.00001 -0.00065 0.00045 -0.00021 1.92149 A31 1.89358 -0.00001 0.00012 -0.00022 -0.00010 1.89347 A32 1.79676 -0.00001 -0.00029 0.00018 -0.00010 1.79666 A33 1.86737 -0.00001 0.00028 -0.00024 0.00004 1.86741 A34 1.94293 0.00001 -0.00064 0.00064 -0.00000 1.94293 A35 1.95319 0.00000 0.00021 -0.00022 -0.00001 1.95317 A36 1.97088 0.00000 -0.00025 0.00033 0.00008 1.97096 A37 1.92653 0.00000 0.00063 -0.00064 -0.00001 1.92652 A38 1.78608 -0.00002 0.00030 -0.00033 -0.00002 1.78605 A39 1.96616 0.00001 -0.00041 0.00039 -0.00003 1.96614 A40 1.91690 0.00000 0.00003 -0.00003 -0.00000 1.91690 A41 1.97275 0.00000 -0.00001 -0.00001 -0.00003 1.97272 A42 1.93549 0.00001 -0.00025 0.00030 0.00005 1.93554 A43 1.88569 -0.00001 0.00031 -0.00029 0.00003 1.88572 A44 1.79199 0.00001 -0.00017 0.00022 0.00007 1.79206 A45 1.94126 -0.00000 0.00015 -0.00007 0.00008 1.94134 A46 1.92531 0.00001 -0.00019 0.00029 0.00010 1.92541 A47 1.93861 0.00000 0.00036 -0.00031 0.00004 1.93865 A48 1.98750 -0.00002 0.00033 -0.00037 -0.00005 1.98746 A49 1.87951 -0.00000 -0.00045 0.00023 -0.00022 1.87929 A50 1.87971 0.00006 -0.00143 0.00148 0.00005 1.87976 A51 1.93134 0.00001 0.00004 0.00003 0.00007 1.93141 A52 1.92464 -0.00000 0.00003 0.00002 0.00005 1.92469 A53 1.85813 -0.00000 0.00006 -0.00000 0.00005 1.85818 D1 -2.82019 -0.00001 -0.00087 -0.00063 -0.00150 -2.82168 D2 0.22090 -0.00000 -0.00051 -0.00059 -0.00110 0.21980 D3 -0.69586 -0.00001 -0.00080 -0.00066 -0.00146 -0.69732 D4 2.34522 -0.00000 -0.00044 -0.00062 -0.00106 2.34415 D5 1.31508 -0.00002 -0.00081 -0.00073 -0.00153 1.31355 D6 -1.92703 -0.00001 -0.00045 -0.00069 -0.00114 -1.92816 D7 -1.14572 0.00000 -0.00002 0.00041 0.00038 -1.14533 D8 0.90548 0.00001 0.00010 0.00043 0.00053 0.90601 D9 3.01190 0.00000 -0.00007 0.00042 0.00035 3.01225 D10 -1.22008 0.00001 0.00004 0.00045 0.00049 -1.21959 D11 1.04093 -0.00000 -0.00016 0.00050 0.00034 1.04127 D12 3.09213 0.00000 -0.00004 0.00052 0.00048 3.09261 D13 2.94616 0.00003 0.00097 -0.00003 0.00094 2.94710 D14 -0.13449 -0.00002 0.00012 0.00003 0.00015 -0.13434 D15 -0.09924 0.00002 0.00063 -0.00007 0.00056 -0.09868 D16 3.10329 -0.00002 -0.00022 -0.00001 -0.00023 3.10306 D17 -3.00340 -0.00001 -0.00048 -0.00006 -0.00055 -3.00395 D18 0.09333 -0.00002 -0.00040 -0.00014 -0.00054 0.09279 D19 0.04323 -0.00001 -0.00015 -0.00002 -0.00017 0.04306 D20 3.13997 -0.00001 -0.00007 -0.00010 -0.00017 3.13979 D21 0.07276 -0.00001 -0.00059 0.00009 -0.00050 0.07226 D22 -3.12605 0.00002 0.00020 0.00004 0.00024 -3.12581 D23 -0.78927 0.00002 0.00034 -0.00008 0.00026 -0.78901 D24 3.00501 0.00001 -0.00028 -0.00022 -0.00050 3.00450 D25 2.40946 -0.00002 -0.00046 -0.00003 -0.00049 2.40897 D26 -0.07946 -0.00003 -0.00108 -0.00017 -0.00125 -0.08070 D27 0.01261 -0.00000 0.00007 -0.00002 0.00004 0.01265 D28 -3.13321 0.00001 0.00036 -0.00026 0.00010 -3.13311 D29 -0.06510 0.00001 0.00039 -0.00007 0.00032 -0.06478 D30 3.11694 0.00001 0.00009 0.00020 0.00029 3.11723 D31 3.08092 0.00000 0.00008 0.00018 0.00027 3.08119 D32 -0.02022 0.00000 -0.00021 0.00045 0.00023 -0.01999 D33 0.03345 -0.00001 -0.00032 0.00009 -0.00024 0.03321 D34 -3.06299 -0.00001 -0.00041 0.00017 -0.00024 -3.06323 D35 3.13446 -0.00001 -0.00002 -0.00018 -0.00020 3.13425 D36 0.03802 -0.00001 -0.00011 -0.00010 -0.00020 0.03782 D37 -2.55690 0.00000 -0.00060 0.00055 -0.00006 -2.55696 D38 -0.48311 0.00001 -0.00010 0.00027 0.00017 -0.48294 D39 1.64263 -0.00000 -0.00001 0.00014 0.00012 1.64275 D40 -0.02111 0.00001 0.00008 0.00057 0.00064 -0.02047 D41 2.05268 0.00002 0.00058 0.00029 0.00087 2.05355 D42 -2.10476 0.00001 0.00067 0.00015 0.00082 -2.10394 D43 3.00776 0.00001 0.00037 -0.00014 0.00022 3.00798 D44 0.93321 0.00000 -0.00002 0.00012 0.00009 0.93330 D45 -1.15120 -0.00000 0.00057 -0.00031 0.00025 -1.15095 D46 0.44493 0.00000 -0.00020 -0.00031 -0.00051 0.44442 D47 -1.62962 -0.00001 -0.00059 -0.00004 -0.00064 -1.63026 D48 2.56915 -0.00001 0.00000 -0.00048 -0.00048 2.56868 D49 -0.40996 -0.00001 0.00008 -0.00055 -0.00047 -0.41043 D50 1.65081 -0.00001 0.00030 -0.00082 -0.00052 1.65030 D51 -2.52615 -0.00001 0.00087 -0.00138 -0.00051 -2.52665 D52 -2.51241 -0.00001 -0.00008 -0.00046 -0.00054 -2.51295 D53 -0.45163 -0.00001 0.00013 -0.00072 -0.00059 -0.45222 D54 1.65459 -0.00001 0.00070 -0.00128 -0.00058 1.65401 D55 1.69057 0.00000 -0.00004 -0.00038 -0.00041 1.69015 D56 -2.53185 -0.00000 0.00018 -0.00064 -0.00046 -2.53231 D57 -0.42562 0.00000 0.00075 -0.00120 -0.00045 -0.42607 D58 0.67542 -0.00000 -0.00013 0.00027 0.00014 0.67557 D59 2.79917 -0.00001 -0.00017 0.00025 0.00008 2.79925 D60 -1.38122 -0.00001 -0.00002 0.00012 0.00010 -1.38112 D61 -1.32406 0.00001 -0.00039 0.00055 0.00016 -1.32390 D62 0.79969 0.00000 -0.00043 0.00053 0.00010 0.79978 D63 2.90248 0.00000 -0.00028 0.00040 0.00012 2.90260 D64 2.77248 0.00000 -0.00121 0.00133 0.00012 2.77260 D65 -1.38697 -0.00000 -0.00124 0.00130 0.00006 -1.38691 D66 0.71583 -0.00000 -0.00110 0.00117 0.00008 0.71591 D67 -3.01555 0.00003 0.00030 0.00132 0.00162 -3.01393 D68 -1.05991 0.00001 0.00022 0.00129 0.00151 -1.05839 D69 1.15100 0.00002 0.00054 0.00106 0.00160 1.15260 D70 -0.68650 -0.00000 0.00012 0.00009 0.00021 -0.68630 D71 1.38991 0.00001 0.00037 -0.00001 0.00036 1.39026 D72 -2.76783 -0.00001 0.00028 -0.00021 0.00007 -2.76776 D73 -2.80573 -0.00000 0.00043 -0.00016 0.00027 -2.80546 D74 -0.72932 0.00001 0.00068 -0.00026 0.00042 -0.72890 D75 1.39613 -0.00000 0.00059 -0.00046 0.00013 1.39626 D76 1.35686 -0.00000 0.00021 0.00000 0.00021 1.35708 D77 -2.84991 0.00001 0.00046 -0.00010 0.00036 -2.84955 D78 -0.72446 -0.00001 0.00037 -0.00030 0.00007 -0.72439 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002832 0.001800 NO RMS Displacement 0.000689 0.001200 YES Predicted change in Energy=-2.964705D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006881 -0.024999 0.000455 2 6 0 0.008142 0.001136 1.529920 3 6 0 1.216099 0.003685 2.290492 4 7 0 1.230691 0.245814 3.612022 5 6 0 0.069799 0.410307 4.254093 6 6 0 -1.167980 0.330624 3.631048 7 6 0 -1.175412 0.142692 2.245651 8 1 0 -2.119499 0.147919 1.706981 9 1 0 -2.089210 0.448303 4.192855 10 1 0 0.145131 0.611918 5.322144 11 7 0 2.463706 -0.175233 1.698644 12 6 0 2.712975 -1.227247 0.689709 13 6 0 4.163890 -1.669794 0.918928 14 6 0 4.790129 -0.450465 1.609965 15 6 0 3.663414 0.017036 2.531546 16 1 0 3.617984 -0.594596 3.440376 17 1 0 3.748473 1.062925 2.839131 18 1 0 5.710941 -0.698174 2.150178 19 1 0 5.029837 0.317618 0.864191 20 8 0 4.122012 -2.807463 1.780767 21 1 0 5.034963 -3.025025 2.026704 22 1 0 4.658501 -1.925736 -0.029496 23 1 0 2.044336 -2.085553 0.819454 24 1 0 2.592842 -0.844185 -0.329911 25 7 0 -1.218420 0.380873 -0.685950 26 1 0 -1.972438 -0.275577 -0.493259 27 1 0 -1.530942 1.288274 -0.343607 28 1 0 0.814059 0.633809 -0.345318 29 1 0 0.258453 -1.023859 -0.374892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529689 0.000000 3 C 2.589846 1.427458 0.000000 4 N 3.822887 2.426858 1.343607 0.000000 5 C 4.276317 2.755420 2.309778 1.336781 0.000000 6 C 3.832489 2.430343 2.754599 2.400245 1.388031 7 C 2.542999 1.390363 2.395968 2.768923 2.378236 8 H 2.731963 2.140035 3.389322 3.855195 3.368924 9 H 4.711032 3.419073 3.839497 3.376404 2.160211 10 H 5.361450 3.843537 3.272283 2.058395 1.089520 11 N 2.990386 2.467664 1.392414 2.314870 3.550207 12 C 3.040300 3.087232 2.513630 3.592630 4.729989 13 C 4.563954 4.520571 3.656664 4.418820 5.675538 14 C 5.064682 4.803930 3.666477 4.142781 5.478490 15 C 4.447295 3.790056 2.459194 2.671687 4.004485 16 H 5.019718 4.127432 2.729326 2.536715 3.776451 17 H 4.820910 4.102622 2.799270 2.757582 3.995081 18 H 6.132762 5.778898 4.551471 4.806323 6.121901 19 H 5.108181 5.075507 4.083807 4.689269 6.008494 20 O 5.276924 4.987492 4.075131 4.586473 5.735138 21 H 6.195761 5.888410 4.881228 5.261570 6.435497 22 H 5.025064 5.269767 4.577678 5.452170 6.697941 23 H 3.011291 3.000853 2.686046 3.727697 4.682399 24 H 2.732655 3.294573 3.079093 4.310729 5.380761 25 N 1.461932 2.561003 3.863724 4.948631 5.105331 26 H 2.055296 2.844735 4.241936 5.233088 5.213302 27 H 2.051331 2.745106 4.016825 4.935619 4.946923 28 H 1.097781 2.136889 2.739742 3.998082 4.664596 29 H 1.096310 2.177517 3.012840 4.295672 4.849735 6 7 8 9 10 6 C 0.000000 7 C 1.398106 0.000000 8 H 2.154252 1.086964 0.000000 9 H 1.085420 2.172562 2.504139 0.000000 10 H 2.159442 3.380653 4.291065 2.508852 0.000000 11 N 4.144783 3.693707 4.594590 5.228664 4.373231 12 C 5.112755 4.406501 5.126278 6.175798 5.606764 13 C 6.307624 5.792534 6.588330 7.369273 6.383177 14 C 6.339869 6.028566 6.936168 7.402999 6.040276 15 C 4.964838 4.848893 5.842869 6.003217 4.529861 16 H 4.878304 4.994758 6.039428 5.850292 4.130065 17 H 5.033380 5.044174 6.045833 6.024024 4.399186 18 H 7.111326 6.938157 7.888477 8.144279 6.538803 19 H 6.787386 6.359571 7.200839 7.859892 6.619691 20 O 6.423017 6.081302 6.906242 7.416026 6.328435 21 H 7.232621 6.975036 7.833015 8.216450 6.928040 22 H 7.241452 6.594636 7.297717 8.306377 7.446492 23 H 4.905298 4.167241 4.807663 5.906476 5.581894 24 H 5.586874 4.669816 5.228705 6.636832 6.329079 25 N 4.317585 2.941575 2.567553 4.956365 6.165212 26 H 4.245532 2.883024 2.245447 4.743132 6.252251 27 H 4.104475 2.853597 2.419033 4.647225 5.947050 28 H 4.453301 3.303379 3.613002 5.390584 5.706844 29 H 4.462835 3.206877 3.370744 5.342573 5.928307 11 12 13 14 15 11 N 0.000000 12 C 1.478789 0.000000 13 C 2.394222 1.534126 0.000000 14 C 2.344325 2.401006 1.535080 0.000000 15 C 1.473090 2.417424 2.386716 1.528841 0.000000 16 H 2.131163 2.964027 2.794954 2.178325 1.096416 17 H 2.117634 3.307138 3.365636 2.210485 1.093493 18 H 3.319922 3.376490 2.203040 1.095940 2.202120 19 H 2.743035 2.790143 2.168563 1.097082 2.176588 20 O 3.112130 2.381779 1.427869 2.455808 2.958340 21 H 3.852311 3.226637 1.955144 2.619537 3.374930 22 H 3.296642 2.188655 1.099842 2.209430 3.365040 23 H 2.144334 1.095719 2.162235 3.292081 3.158093 24 H 2.139908 1.095807 2.170120 2.957398 3.174235 25 N 4.421944 4.464791 5.979141 6.485754 5.858068 26 H 4.949129 4.925260 6.449235 7.084239 6.402960 27 H 4.719094 5.040478 6.540281 6.840730 6.071564 28 H 2.748393 2.853190 4.257496 4.561569 4.095801 29 H 3.143701 2.683174 4.164570 4.980414 4.596152 16 17 18 19 20 16 H 0.000000 17 H 1.768021 0.000000 18 H 2.460855 2.725327 0.000000 19 H 3.076067 2.469365 1.774682 0.000000 20 O 2.811605 4.029834 2.666506 3.380885 0.000000 21 H 3.148537 4.361930 2.426196 3.539029 0.970205 22 H 3.859354 4.241375 2.713948 2.443195 2.083822 23 H 3.401257 4.110486 4.140004 3.832811 2.400419 24 H 3.915134 3.874969 3.986816 2.952052 3.263094 25 N 6.431867 6.128737 7.564655 6.437985 6.691068 26 H 6.843104 6.754645 8.136378 7.157262 6.980254 27 H 6.661468 6.168697 7.912635 6.741273 7.296842 28 H 4.868517 4.351511 5.655186 4.397235 5.225432 29 H 5.101665 5.183132 6.017614 5.108913 4.770241 21 22 23 24 25 21 H 0.000000 22 H 2.361804 0.000000 23 H 3.359153 2.753201 0.000000 24 H 4.034061 2.350946 1.778452 0.000000 25 N 7.619937 6.347407 4.358334 4.019110 0.000000 26 H 7.938094 6.848901 4.597140 4.603452 1.018135 27 H 8.205731 6.981241 5.051538 4.642538 1.018943 28 H 6.068739 4.629335 3.203936 2.312741 2.076289 29 H 5.708536 4.504787 2.396464 2.341725 2.061839 26 27 28 29 26 H 0.000000 27 H 1.631853 0.000000 28 H 2.934865 2.434616 0.000000 29 H 2.356015 2.923845 1.748552 0.000000 Stoichiometry C10H15N3O Framework group C1[X(C10H15N3O)] Deg. of freedom 81 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 1.468012 1.885420 -0.175318 2 6 0 1.572367 0.377214 0.057863 3 6 0 0.477308 -0.507444 -0.178490 4 7 0 0.623634 -1.843032 -0.187198 5 6 0 1.815838 -2.366836 0.114897 6 6 0 2.923676 -1.603230 0.455825 7 6 0 2.783524 -0.213258 0.400721 8 1 0 3.645190 0.422290 0.588075 9 1 0 3.869044 -2.068518 0.716447 10 1 0 1.875769 -3.454246 0.083240 11 7 0 -0.798372 -0.040786 -0.484575 12 6 0 -1.429089 1.071583 0.258156 13 6 0 -2.927892 0.744824 0.277173 14 6 0 -3.094209 -0.177128 -0.938892 15 6 0 -1.821433 -1.022364 -0.884380 16 1 0 -1.912634 -1.825073 -0.143118 17 1 0 -1.553978 -1.481719 -1.839989 18 1 0 -4.009879 -0.777437 -0.891335 19 1 0 -3.127533 0.421272 -1.857803 20 8 0 -3.190645 0.061981 1.503345 21 1 0 -4.108131 -0.252235 1.475295 22 1 0 -3.537162 1.657954 0.209084 23 1 0 -1.056991 1.140173 1.286475 24 1 0 -1.259885 2.034107 -0.237535 25 7 0 2.712481 2.641592 -0.304719 26 1 0 3.232853 2.629482 0.570304 27 1 0 3.315275 2.212372 -1.005186 28 1 0 0.888280 2.041776 -1.094331 29 1 0 0.892131 2.366850 0.623733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0957025 0.4771221 0.3735047 Standard basis: 6-31G(d) (6D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 240 symmetry adapted basis functions of A symmetry. 240 basis functions, 452 primitive gaussians, 240 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 914.3105782354 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 240 RedAO= T EigKep= 6.96D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Initial guess from the checkpoint file: "/scratch/webmo-13362/514816/Gau-11505.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000040 -0.000014 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -629.545807446 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0095 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 -0.000021960 0.000002824 -0.000012111 2 6 -0.000001326 -0.000007179 0.000009036 3 6 0.000025072 0.000025611 -0.000013625 4 7 -0.000003683 -0.000000076 0.000014140 5 6 0.000010309 -0.000012467 -0.000007212 6 6 0.000000151 -0.000004155 -0.000004470 7 6 -0.000007836 0.000001848 -0.000000380 8 1 0.000000902 0.000001720 -0.000001989 9 1 -0.000000319 0.000009709 -0.000000085 10 1 -0.000000667 0.000001581 0.000000246 11 7 -0.000009403 -0.000054291 0.000002462 12 6 -0.000002399 0.000005850 0.000081779 13 6 -0.000025425 -0.000032020 0.000016504 14 6 0.000006322 0.000022238 -0.000005448 15 6 -0.000046689 -0.000045795 0.000008772 16 1 0.000001704 0.000010997 -0.000019108 17 1 0.000015955 0.000017509 -0.000010378 18 1 0.000009987 0.000006205 -0.000000484 19 1 0.000016769 -0.000003196 -0.000003618 20 8 0.000005510 0.000033715 -0.000045756 21 1 0.000006276 -0.000013249 0.000039245 22 1 0.000000174 -0.000004769 -0.000000711 23 1 0.000011615 0.000022316 -0.000016165 24 1 -0.000013088 0.000020004 -0.000041540 25 7 0.000010196 -0.000014962 0.000013882 26 1 -0.000002380 0.000005202 0.000002736 27 1 0.000003955 0.000000951 -0.000007499 28 1 0.000001856 0.000000619 0.000002583 29 1 0.000008422 0.000003260 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081779 RMS 0.000018621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052670 RMS 0.000009684 Search for a local minimum. Step number 8 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.16D-07 DEPred=-2.96D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 5.49D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00257 0.00350 0.00499 0.00591 0.00909 Eigenvalues --- 0.01376 0.01441 0.01824 0.02157 0.02178 Eigenvalues --- 0.02197 0.02307 0.02356 0.02450 0.02525 Eigenvalues --- 0.03314 0.03535 0.04292 0.04302 0.04769 Eigenvalues --- 0.05222 0.05409 0.05677 0.05873 0.06058 Eigenvalues --- 0.06331 0.06663 0.07103 0.07214 0.08211 Eigenvalues --- 0.08366 0.09760 0.10170 0.10829 0.13135 Eigenvalues --- 0.13726 0.15974 0.15990 0.15994 0.16001 Eigenvalues --- 0.16025 0.17877 0.19565 0.20126 0.21595 Eigenvalues --- 0.22078 0.22107 0.23337 0.24830 0.24924 Eigenvalues --- 0.27236 0.27962 0.28641 0.29513 0.32304 Eigenvalues --- 0.33780 0.33921 0.33966 0.34057 0.34067 Eigenvalues --- 0.34197 0.34297 0.34428 0.34574 0.34883 Eigenvalues --- 0.35167 0.35353 0.35530 0.36703 0.37572 Eigenvalues --- 0.43831 0.44061 0.44523 0.44661 0.45401 Eigenvalues --- 0.46755 0.47119 0.53777 0.53983 0.56551 Eigenvalues --- 0.59142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-3.46011570D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.19425 -0.92101 -0.38101 0.07472 0.02828 RFO-DIIS coefs: 0.00600 -0.00124 Iteration 1 RMS(Cart)= 0.00096499 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89069 0.00000 0.00001 0.00000 0.00001 2.89070 R2 2.76265 -0.00002 -0.00014 0.00002 -0.00011 2.76254 R3 2.07450 0.00000 -0.00000 0.00002 0.00002 2.07452 R4 2.07173 -0.00000 0.00002 -0.00003 -0.00001 2.07171 R5 2.69750 0.00000 -0.00012 0.00010 -0.00002 2.69748 R6 2.62741 -0.00000 0.00004 -0.00003 0.00001 2.62741 R7 2.53905 0.00001 0.00008 -0.00004 0.00004 2.53909 R8 2.63128 -0.00002 -0.00003 -0.00002 -0.00006 2.63123 R9 2.52615 -0.00001 0.00001 -0.00003 -0.00002 2.52613 R10 2.62300 0.00000 0.00001 0.00000 0.00001 2.62301 R11 2.05889 0.00000 -0.00000 0.00000 0.00000 2.05889 R12 2.64204 -0.00000 -0.00002 -0.00000 -0.00002 2.64201 R13 2.05115 0.00000 0.00001 -0.00000 0.00001 2.05115 R14 2.05407 0.00000 -0.00001 0.00001 -0.00000 2.05406 R15 2.79451 -0.00004 -0.00019 -0.00003 -0.00022 2.79428 R16 2.78374 -0.00002 -0.00022 0.00003 -0.00019 2.78355 R17 2.89908 0.00001 -0.00007 -0.00002 -0.00009 2.89899 R18 2.07061 -0.00003 -0.00008 -0.00001 -0.00009 2.07052 R19 2.07078 0.00005 0.00026 -0.00006 0.00019 2.07097 R20 2.90088 0.00001 0.00025 -0.00017 0.00007 2.90096 R21 2.69828 -0.00002 -0.00011 -0.00000 -0.00012 2.69817 R22 2.07840 0.00000 0.00007 -0.00005 0.00002 2.07842 R23 2.88909 0.00000 -0.00005 0.00008 0.00004 2.88913 R24 2.07103 0.00001 0.00003 -0.00002 0.00002 2.07104 R25 2.07318 0.00000 -0.00004 0.00005 0.00000 2.07319 R26 2.07193 -0.00002 -0.00001 -0.00004 -0.00005 2.07188 R27 2.06640 0.00002 0.00021 -0.00011 0.00010 2.06650 R28 1.83342 0.00002 0.00009 -0.00006 0.00003 1.83345 R29 1.92400 -0.00000 -0.00003 0.00002 -0.00001 1.92399 R30 1.92552 -0.00000 -0.00003 0.00001 -0.00002 1.92550 A1 2.05488 0.00000 0.00012 -0.00005 0.00007 2.05495 A2 1.87976 -0.00000 -0.00001 0.00002 0.00001 1.87977 A3 1.93660 -0.00000 -0.00014 0.00004 -0.00010 1.93650 A4 1.87734 0.00000 0.00001 0.00002 0.00003 1.87738 A5 1.85931 0.00000 0.00009 -0.00004 0.00006 1.85937 A6 1.84441 -0.00000 -0.00008 0.00001 -0.00008 1.84434 A7 2.13349 -0.00000 -0.00010 0.00008 -0.00002 2.13347 A8 2.11267 -0.00000 0.00011 -0.00013 -0.00002 2.11265 A9 2.03297 0.00001 0.00004 0.00000 0.00005 2.03301 A10 2.13361 -0.00000 0.00003 -0.00002 0.00001 2.13363 A11 2.13119 -0.00000 -0.00016 0.00018 0.00002 2.13121 A12 2.01694 0.00000 0.00014 -0.00017 -0.00002 2.01692 A13 2.07735 -0.00001 -0.00001 -0.00001 -0.00003 2.07732 A14 2.15527 0.00001 -0.00001 0.00004 0.00003 2.15530 A15 2.01925 -0.00000 0.00002 -0.00003 -0.00001 2.01924 A16 2.10866 -0.00000 -0.00001 -0.00001 -0.00002 2.10864 A17 2.04569 0.00000 0.00004 -0.00002 0.00002 2.04571 A18 2.11566 -0.00000 -0.00001 0.00000 -0.00001 2.11565 A19 2.12110 0.00000 -0.00003 0.00002 -0.00001 2.12109 A20 2.11678 -0.00001 -0.00003 0.00000 -0.00003 2.11675 A21 2.07686 0.00000 -0.00001 -0.00001 -0.00002 2.07685 A22 2.08868 0.00001 0.00004 0.00000 0.00005 2.08872 A23 2.13228 0.00001 0.00035 -0.00000 0.00034 2.13262 A24 2.06306 -0.00001 0.00017 -0.00006 0.00011 2.06316 A25 1.91913 0.00000 0.00021 -0.00009 0.00013 1.91926 A26 1.83661 0.00000 -0.00011 0.00003 -0.00007 1.83654 A27 1.95369 -0.00000 -0.00006 0.00009 0.00003 1.95373 A28 1.94730 -0.00000 0.00020 -0.00013 0.00007 1.94736 A29 1.91078 -0.00000 0.00043 -0.00030 0.00013 1.91091 A30 1.92149 0.00001 -0.00025 0.00022 -0.00002 1.92146 A31 1.89347 -0.00001 -0.00021 0.00008 -0.00012 1.89335 A32 1.79666 0.00000 -0.00007 -0.00015 -0.00022 1.79645 A33 1.86741 -0.00001 0.00014 -0.00019 -0.00005 1.86736 A34 1.94293 0.00001 0.00011 -0.00003 0.00008 1.94301 A35 1.95317 0.00000 -0.00014 0.00014 0.00000 1.95318 A36 1.97096 -0.00001 0.00015 -0.00009 0.00006 1.97102 A37 1.92652 0.00000 -0.00017 0.00027 0.00010 1.92662 A38 1.78605 -0.00002 -0.00011 -0.00006 -0.00017 1.78588 A39 1.96614 0.00001 0.00008 -0.00006 0.00002 1.96616 A40 1.91690 0.00000 -0.00005 0.00010 0.00005 1.91694 A41 1.97272 0.00001 -0.00007 0.00005 -0.00002 1.97270 A42 1.93554 0.00001 0.00015 0.00007 0.00022 1.93576 A43 1.88572 -0.00001 0.00000 -0.00008 -0.00008 1.88563 A44 1.79206 0.00002 0.00023 -0.00011 0.00013 1.79219 A45 1.94134 -0.00000 0.00005 0.00000 0.00006 1.94139 A46 1.92541 0.00000 0.00026 -0.00018 0.00008 1.92550 A47 1.93865 -0.00000 0.00002 -0.00001 0.00001 1.93866 A48 1.98746 -0.00002 -0.00024 0.00004 -0.00020 1.98726 A49 1.87929 0.00001 -0.00030 0.00023 -0.00006 1.87923 A50 1.87976 0.00005 0.00052 -0.00023 0.00029 1.88005 A51 1.93141 0.00000 0.00010 -0.00002 0.00008 1.93149 A52 1.92469 0.00000 0.00010 -0.00001 0.00008 1.92477 A53 1.85818 -0.00000 0.00008 -0.00003 0.00005 1.85823 D1 -2.82168 -0.00000 -0.00157 0.00067 -0.00090 -2.82258 D2 0.21980 -0.00000 -0.00100 0.00017 -0.00084 0.21896 D3 -0.69732 0.00000 -0.00148 0.00068 -0.00080 -0.69812 D4 2.34415 0.00000 -0.00091 0.00017 -0.00074 2.34342 D5 1.31355 -0.00000 -0.00167 0.00073 -0.00094 1.31260 D6 -1.92816 -0.00000 -0.00110 0.00022 -0.00088 -1.92904 D7 -1.14533 0.00000 0.00061 0.00030 0.00091 -1.14443 D8 0.90601 0.00001 0.00083 0.00024 0.00107 0.90708 D9 3.01225 0.00000 0.00053 0.00029 0.00082 3.01308 D10 -1.21959 0.00000 0.00076 0.00022 0.00098 -1.21861 D11 1.04127 0.00000 0.00058 0.00029 0.00087 1.04214 D12 3.09261 0.00000 0.00080 0.00022 0.00103 3.09364 D13 2.94710 0.00001 0.00112 -0.00050 0.00061 2.94771 D14 -0.13434 -0.00000 0.00088 -0.00048 0.00041 -0.13394 D15 -0.09868 0.00001 0.00057 -0.00001 0.00056 -0.09812 D16 3.10306 -0.00000 0.00033 0.00001 0.00035 3.10341 D17 -3.00395 -0.00000 -0.00073 0.00040 -0.00034 -3.00428 D18 0.09279 -0.00000 -0.00070 0.00040 -0.00030 0.09249 D19 0.04306 -0.00000 -0.00020 -0.00008 -0.00028 0.04278 D20 3.13979 -0.00000 -0.00017 -0.00008 -0.00025 3.13955 D21 0.07226 -0.00000 -0.00051 0.00014 -0.00037 0.07189 D22 -3.12581 0.00000 -0.00030 0.00013 -0.00017 -3.12598 D23 -0.78901 0.00001 0.00013 0.00012 0.00025 -0.78876 D24 3.00450 0.00000 -0.00119 0.00041 -0.00078 3.00372 D25 2.40897 -0.00000 -0.00009 0.00014 0.00005 2.40902 D26 -0.08070 -0.00001 -0.00140 0.00042 -0.00098 -0.08168 D27 0.01265 -0.00000 0.00008 -0.00019 -0.00012 0.01254 D28 -3.13311 0.00000 -0.00011 0.00015 0.00004 -3.13307 D29 -0.06478 0.00001 0.00027 0.00010 0.00037 -0.06441 D30 3.11723 0.00001 0.00033 0.00013 0.00045 3.11768 D31 3.08119 0.00000 0.00046 -0.00025 0.00021 3.08140 D32 -0.01999 0.00000 0.00052 -0.00023 0.00029 -0.01970 D33 0.03321 -0.00000 -0.00019 0.00003 -0.00015 0.03306 D34 -3.06323 -0.00000 -0.00022 0.00003 -0.00019 -3.06341 D35 3.13425 -0.00000 -0.00024 0.00001 -0.00023 3.13402 D36 0.03782 -0.00000 -0.00028 0.00001 -0.00026 0.03755 D37 -2.55696 0.00001 0.00026 0.00047 0.00073 -2.55623 D38 -0.48294 0.00001 0.00068 0.00017 0.00086 -0.48209 D39 1.64275 -0.00000 0.00052 0.00025 0.00077 1.64352 D40 -0.02047 0.00001 0.00146 0.00021 0.00167 -0.01880 D41 2.05355 0.00001 0.00188 -0.00009 0.00180 2.05535 D42 -2.10394 -0.00000 0.00172 -0.00000 0.00171 -2.10223 D43 3.00798 0.00001 0.00000 -0.00017 -0.00017 3.00781 D44 0.93330 0.00000 -0.00018 -0.00010 -0.00028 0.93302 D45 -1.15095 -0.00001 -0.00002 -0.00027 -0.00029 -1.15123 D46 0.44442 0.00000 -0.00122 0.00006 -0.00116 0.44326 D47 -1.63026 -0.00000 -0.00140 0.00013 -0.00127 -1.63153 D48 2.56868 -0.00001 -0.00123 -0.00005 -0.00128 2.56740 D49 -0.41043 -0.00001 -0.00104 -0.00043 -0.00146 -0.41189 D50 1.65030 -0.00001 -0.00117 -0.00041 -0.00158 1.64871 D51 -2.52665 -0.00001 -0.00123 -0.00022 -0.00145 -2.52810 D52 -2.51295 -0.00001 -0.00114 -0.00039 -0.00153 -2.51448 D53 -0.45222 -0.00001 -0.00127 -0.00038 -0.00165 -0.45387 D54 1.65401 -0.00000 -0.00133 -0.00018 -0.00151 1.65250 D55 1.69015 -0.00001 -0.00100 -0.00045 -0.00144 1.68871 D56 -2.53231 -0.00000 -0.00113 -0.00043 -0.00156 -2.53387 D57 -0.42607 -0.00000 -0.00119 -0.00024 -0.00143 -0.42750 D58 0.67557 -0.00000 0.00025 0.00047 0.00072 0.67629 D59 2.79925 -0.00000 0.00014 0.00046 0.00059 2.79984 D60 -1.38112 -0.00001 0.00016 0.00037 0.00053 -1.38059 D61 -1.32390 0.00001 0.00019 0.00071 0.00090 -1.32300 D62 0.79978 0.00000 0.00008 0.00069 0.00077 0.80055 D63 2.90260 0.00000 0.00010 0.00061 0.00071 2.90331 D64 2.77260 0.00000 0.00041 0.00030 0.00071 2.77331 D65 -1.38691 0.00000 0.00030 0.00028 0.00058 -1.38632 D66 0.71591 -0.00000 0.00032 0.00020 0.00052 0.71643 D67 -3.01393 0.00002 0.00169 0.00090 0.00260 -3.01134 D68 -1.05839 0.00001 0.00162 0.00069 0.00231 -1.05608 D69 1.15260 0.00001 0.00158 0.00090 0.00247 1.15507 D70 -0.68630 0.00000 0.00060 -0.00036 0.00023 -0.68606 D71 1.39026 0.00000 0.00080 -0.00043 0.00038 1.39064 D72 -2.76776 -0.00000 0.00026 -0.00010 0.00016 -2.76761 D73 -2.80546 -0.00000 0.00061 -0.00028 0.00033 -2.80513 D74 -0.72890 0.00000 0.00081 -0.00034 0.00047 -0.72843 D75 1.39626 -0.00000 0.00027 -0.00002 0.00025 1.39651 D76 1.35708 -0.00000 0.00055 -0.00025 0.00029 1.35737 D77 -2.84955 0.00000 0.00075 -0.00032 0.00043 -2.84912 D78 -0.72439 -0.00000 0.00021 0.00001 0.00021 -0.72418 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.006352 0.001800 NO RMS Displacement 0.000965 0.001200 YES Predicted change in Energy=-1.714310D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006857 -0.024866 0.000528 2 6 0 0.008175 0.001178 1.529999 3 6 0 1.216162 0.003288 2.290501 4 7 0 1.230841 0.244656 3.612189 5 6 0 0.070001 0.409195 4.254320 6 6 0 -1.167810 0.330455 3.631205 7 6 0 -1.175336 0.143004 2.245755 8 1 0 -2.119401 0.148792 1.707057 9 1 0 -2.088982 0.448557 4.193023 10 1 0 0.145391 0.610203 5.322480 11 7 0 2.463705 -0.175523 1.698554 12 6 0 2.713214 -1.226729 0.689010 13 6 0 4.163720 -1.670051 0.919008 14 6 0 4.790202 -0.450530 1.609574 15 6 0 3.663488 0.017223 2.531061 16 1 0 3.618319 -0.593895 3.440217 17 1 0 3.748647 1.063311 2.838129 18 1 0 5.710993 -0.698170 2.149872 19 1 0 5.030101 0.317226 0.863523 20 8 0 4.120742 -2.807043 1.781583 21 1 0 5.033203 -3.023838 2.030065 22 1 0 4.658598 -1.926859 -0.029055 23 1 0 2.044040 -2.084758 0.817437 24 1 0 2.594054 -0.842784 -0.330502 25 7 0 -1.218614 0.380310 -0.685856 26 1 0 -1.972535 -0.276065 -0.492562 27 1 0 -1.531168 1.287970 -0.344260 28 1 0 0.813710 0.634348 -0.345255 29 1 0 0.259035 -1.023580 -0.374781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529693 0.000000 3 C 2.589823 1.427445 0.000000 4 N 3.822940 2.426872 1.343627 0.000000 5 C 4.276346 2.755399 2.309769 1.336770 0.000000 6 C 3.832481 2.430315 2.754606 2.400260 1.388038 7 C 2.542991 1.390367 2.395994 2.768964 2.378246 8 H 2.731917 2.140028 3.389330 3.855235 3.368952 9 H 4.711017 3.419052 3.839510 3.376414 2.160212 10 H 5.361499 3.843521 3.272277 2.058378 1.089520 11 N 2.990333 2.467643 1.392385 2.314844 3.550162 12 C 3.040206 3.087435 2.513738 3.592684 4.730143 13 C 4.563962 4.520494 3.656385 4.418270 5.675042 14 C 5.064643 4.803972 3.666520 4.142801 5.478513 15 C 4.447057 3.789946 2.459159 2.671766 4.004548 16 H 5.019752 4.127491 2.729254 2.536295 3.776176 17 H 4.820487 4.102494 2.799469 2.758390 3.995735 18 H 6.132714 5.778881 4.551409 4.806148 6.121744 19 H 5.108304 5.075807 4.084232 4.689863 6.009039 20 O 5.276051 4.986242 4.073517 4.584268 5.732985 21 H 6.194917 5.886568 4.878638 5.257768 6.431671 22 H 5.025649 5.270143 4.577791 5.451940 6.697736 23 H 3.010085 3.000603 2.686119 3.728016 4.682819 24 H 2.733525 3.295528 3.079623 4.311112 5.381346 25 N 1.461872 2.561009 3.863804 4.948881 5.105556 26 H 2.055294 2.844439 4.241612 5.232758 5.212910 27 H 2.051326 2.745589 4.017486 4.936668 4.948022 28 H 1.097789 2.136906 2.739966 3.998402 4.664749 29 H 1.096303 2.177440 3.012354 4.295202 4.849449 6 7 8 9 10 6 C 0.000000 7 C 1.398094 0.000000 8 H 2.154268 1.086962 0.000000 9 H 1.085424 2.172548 2.504159 0.000000 10 H 2.159437 3.380656 4.291092 2.508830 0.000000 11 N 4.144762 3.693712 4.594574 5.228653 4.373189 12 C 5.113089 4.406864 5.126660 6.176227 5.606878 13 C 6.307396 5.792490 6.588385 7.369122 6.382561 14 C 6.339940 6.028652 6.936231 7.403090 6.040289 15 C 4.964864 4.848859 5.842781 6.003256 4.529972 16 H 4.878312 4.994886 6.039607 5.850359 4.129647 17 H 5.033647 5.044153 6.045631 6.024249 4.400086 18 H 7.111283 6.938177 7.888504 8.144266 6.538593 19 H 6.787808 6.359903 7.201062 7.860290 6.620312 20 O 6.421354 6.080023 6.905208 7.414489 6.326052 21 H 7.229626 6.972902 7.831325 8.213491 6.923651 22 H 7.241547 6.594989 7.298197 8.306527 7.446116 23 H 4.905765 4.167421 4.807745 5.907126 5.582392 24 H 5.587775 4.670886 5.229868 6.637821 6.329560 25 N 4.317648 2.941518 2.567304 4.956375 6.165506 26 H 4.245104 2.882625 2.245083 4.742715 6.251864 27 H 4.105263 2.854075 2.419017 4.647871 5.948291 28 H 4.453202 3.303189 3.612601 5.390371 5.707053 29 H 4.462871 3.207109 3.371270 5.342771 5.927980 11 12 13 14 15 11 N 0.000000 12 C 1.478671 0.000000 13 C 2.394025 1.534079 0.000000 14 C 2.344383 2.400792 1.535120 0.000000 15 C 1.472989 2.417352 2.386596 1.528861 0.000000 16 H 2.131093 2.964597 2.795008 2.178329 1.096389 17 H 2.117644 3.306829 3.365498 2.210407 1.093546 18 H 3.319898 3.376414 2.203096 1.095949 2.202128 19 H 2.743441 2.789663 2.168632 1.097083 2.176768 20 O 3.110878 2.381647 1.427808 2.455793 2.957579 21 H 3.850339 3.226511 1.955297 2.618736 3.372709 22 H 3.296872 2.188679 1.099853 2.209519 3.365099 23 H 2.144217 1.095674 2.162254 3.292353 3.158709 24 H 2.139929 1.095910 2.170138 2.956489 3.173617 25 N 4.421972 4.464539 5.979054 6.485766 5.857927 26 H 4.948871 4.925050 6.448981 7.084068 6.402583 27 H 4.719525 5.040450 6.540449 6.841021 6.071797 28 H 2.748733 2.853319 4.258073 4.561886 4.095762 29 H 3.143007 2.682521 4.163939 4.979712 4.595377 16 17 18 19 20 16 H 0.000000 17 H 1.768001 0.000000 18 H 2.460722 2.725310 0.000000 19 H 3.076138 2.469380 1.774637 0.000000 20 O 2.810965 4.029191 2.666811 3.380950 0.000000 21 H 3.145640 4.359798 2.425384 3.538861 0.970220 22 H 3.859381 4.241447 2.713842 2.443487 2.083848 23 H 3.402940 4.110866 4.140599 3.832521 2.400826 24 H 3.915276 3.873823 3.986036 2.950533 3.263433 25 N 6.431910 6.128510 7.564650 6.438245 6.690007 26 H 6.842910 6.754210 8.136168 7.157365 6.978941 27 H 6.661899 6.168834 7.912922 6.741761 7.296056 28 H 4.868697 4.351068 5.655497 4.397689 5.225235 29 H 5.101336 5.182210 6.016944 5.108252 4.769008 21 22 23 24 25 21 H 0.000000 22 H 2.362978 0.000000 23 H 3.359677 2.752707 0.000000 24 H 4.034690 2.351262 1.778421 0.000000 25 N 7.619033 6.347916 4.356761 4.019785 0.000000 26 H 7.936893 6.849225 4.595688 4.604472 1.018129 27 H 8.204881 6.981954 5.050440 4.643033 1.018933 28 H 6.068656 4.630651 3.202984 2.313387 2.076267 29 H 5.707627 4.504620 2.394521 2.342427 2.061824 26 27 28 29 26 H 0.000000 27 H 1.631871 0.000000 28 H 2.934913 2.434271 0.000000 29 H 2.356386 2.923870 1.748503 0.000000 Stoichiometry C10H15N3O Framework group C1[X(C10H15N3O)] Deg. of freedom 81 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 1.468155 1.885302 -0.175159 2 6 0 1.572368 0.377024 0.057645 3 6 0 0.477068 -0.507379 -0.178466 4 7 0 0.623008 -1.843030 -0.186858 5 6 0 1.815182 -2.367058 0.114921 6 6 0 2.923416 -1.603670 0.455075 7 6 0 2.783572 -0.213681 0.399953 8 1 0 3.645444 0.421713 0.586870 9 1 0 3.868864 -2.069163 0.715058 10 1 0 1.874812 -3.454491 0.083512 11 7 0 -0.798529 -0.040474 -0.484391 12 6 0 -1.429125 1.072174 0.257789 13 6 0 -2.927750 0.744880 0.277838 14 6 0 -3.094435 -0.176302 -0.938810 15 6 0 -1.821628 -1.021567 -0.884917 16 1 0 -1.912866 -1.824908 -0.144384 17 1 0 -1.554356 -1.480190 -1.840989 18 1 0 -4.010087 -0.776666 -0.891382 19 1 0 -3.128117 0.422661 -1.857342 20 8 0 -3.189122 0.061002 1.503656 21 1 0 -4.105760 -0.255712 1.475459 22 1 0 -3.537480 1.657800 0.210866 23 1 0 -1.056414 1.141766 1.285770 24 1 0 -1.260555 2.034493 -0.238744 25 7 0 2.712597 2.641541 -0.303755 26 1 0 3.233023 2.628535 0.571217 27 1 0 3.315364 2.213192 -1.004763 28 1 0 0.888778 2.041945 -1.094358 29 1 0 0.891853 2.366407 0.623774 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0956784 0.4772087 0.3735533 Standard basis: 6-31G(d) (6D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 240 symmetry adapted basis functions of A symmetry. 240 basis functions, 452 primitive gaussians, 240 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 914.3378156161 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 240 RedAO= T EigKep= 6.96D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Initial guess from the checkpoint file: "/scratch/webmo-13362/514816/Gau-11505.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000132 -0.000045 0.000040 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -629.545807673 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0095 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 0.000003780 -0.000002093 -0.000000189 2 6 -0.000012712 -0.000001171 0.000002695 3 6 0.000020104 -0.000013894 0.000006453 4 7 -0.000002777 0.000008938 -0.000003983 5 6 0.000003224 0.000007235 -0.000005913 6 6 -0.000003496 0.000000123 0.000005981 7 6 0.000006919 -0.000000758 -0.000006037 8 1 0.000000154 0.000000826 0.000001051 9 1 0.000001711 -0.000000730 0.000001461 10 1 -0.000001593 0.000000309 0.000001469 11 7 -0.000023988 -0.000004638 -0.000005411 12 6 -0.000014528 -0.000003221 -0.000002984 13 6 0.000000464 0.000007000 0.000005084 14 6 -0.000000429 -0.000027155 -0.000002280 15 6 0.000009968 0.000019217 0.000042561 16 1 -0.000002555 -0.000000176 -0.000014235 17 1 0.000003674 -0.000003944 -0.000013163 18 1 0.000008517 0.000007170 0.000001686 19 1 0.000004012 -0.000002699 -0.000000105 20 8 0.000005269 0.000004927 -0.000017598 21 1 -0.000001506 0.000000762 0.000012653 22 1 -0.000003624 -0.000003841 0.000001955 23 1 0.000003351 0.000002159 -0.000001922 24 1 0.000000812 0.000002443 0.000000649 25 7 0.000000370 -0.000002292 -0.000008381 26 1 -0.000001737 0.000000702 0.000002083 27 1 0.000000539 0.000001996 0.000001571 28 1 -0.000003653 0.000001022 0.000000147 29 1 -0.000000270 0.000001786 -0.000005301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042561 RMS 0.000008583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020334 RMS 0.000004016 Search for a local minimum. Step number 9 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.27D-07 DEPred=-1.71D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 8.59D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00232 0.00303 0.00511 0.00555 0.00904 Eigenvalues --- 0.01378 0.01469 0.01947 0.02159 0.02188 Eigenvalues --- 0.02211 0.02306 0.02361 0.02458 0.02529 Eigenvalues --- 0.03290 0.03644 0.04299 0.04313 0.04796 Eigenvalues --- 0.05223 0.05383 0.05695 0.05963 0.06099 Eigenvalues --- 0.06331 0.06674 0.07078 0.07215 0.08159 Eigenvalues --- 0.08384 0.09831 0.10189 0.10872 0.12992 Eigenvalues --- 0.13744 0.15985 0.15986 0.15997 0.16004 Eigenvalues --- 0.16026 0.17746 0.19496 0.20015 0.21350 Eigenvalues --- 0.22091 0.22121 0.23359 0.24829 0.24930 Eigenvalues --- 0.27387 0.28019 0.28567 0.29543 0.32975 Eigenvalues --- 0.33492 0.33921 0.34029 0.34060 0.34072 Eigenvalues --- 0.34191 0.34320 0.34443 0.34668 0.34883 Eigenvalues --- 0.35018 0.35170 0.35355 0.36743 0.37592 Eigenvalues --- 0.43928 0.44083 0.44533 0.44665 0.45412 Eigenvalues --- 0.46656 0.47137 0.53735 0.54017 0.56547 Eigenvalues --- 0.59697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.45593186D-08. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.11433 0.17705 -0.24031 -0.09223 0.04428 RFO-DIIS coefs: -0.00013 -0.00300 0.00000 Iteration 1 RMS(Cart)= 0.00041805 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89070 0.00001 0.00001 0.00002 0.00003 2.89073 R2 2.76254 0.00000 -0.00004 0.00002 -0.00002 2.76252 R3 2.07452 -0.00000 -0.00000 -0.00000 -0.00000 2.07452 R4 2.07171 -0.00000 0.00000 -0.00000 -0.00000 2.07171 R5 2.69748 0.00001 -0.00002 0.00004 0.00001 2.69749 R6 2.62741 -0.00000 0.00001 -0.00001 -0.00000 2.62741 R7 2.53909 -0.00000 0.00002 -0.00002 0.00001 2.53909 R8 2.63123 -0.00001 -0.00002 -0.00001 -0.00003 2.63120 R9 2.52613 -0.00000 -0.00000 -0.00001 -0.00001 2.52612 R10 2.62301 -0.00000 0.00000 -0.00000 -0.00000 2.62301 R11 2.05889 0.00000 0.00000 0.00000 0.00000 2.05890 R12 2.64201 0.00000 -0.00001 0.00001 0.00000 2.64202 R13 2.05115 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R14 2.05406 -0.00000 -0.00000 -0.00000 -0.00000 2.05406 R15 2.79428 -0.00000 -0.00005 0.00001 -0.00004 2.79424 R16 2.78355 0.00002 -0.00006 0.00008 0.00002 2.78357 R17 2.89899 0.00001 -0.00003 0.00002 -0.00001 2.89898 R18 2.07052 -0.00000 -0.00004 0.00001 -0.00002 2.07050 R19 2.07097 0.00000 0.00009 -0.00006 0.00004 2.07101 R20 2.90096 -0.00000 0.00007 -0.00007 -0.00000 2.90095 R21 2.69817 -0.00001 -0.00007 0.00003 -0.00004 2.69813 R22 2.07842 -0.00000 0.00002 -0.00002 0.00000 2.07842 R23 2.88913 0.00001 -0.00000 0.00004 0.00004 2.88917 R24 2.07104 0.00001 0.00001 0.00001 0.00002 2.07106 R25 2.07319 -0.00000 -0.00001 0.00000 -0.00000 2.07318 R26 2.07188 -0.00001 -0.00003 -0.00001 -0.00004 2.07184 R27 2.06650 -0.00001 0.00006 -0.00006 0.00000 2.06651 R28 1.83345 0.00000 0.00003 -0.00002 0.00001 1.83346 R29 1.92399 0.00000 -0.00001 0.00001 -0.00000 1.92399 R30 1.92550 0.00000 -0.00001 0.00001 0.00000 1.92550 A1 2.05495 0.00000 0.00003 -0.00001 0.00002 2.05497 A2 1.87977 -0.00000 -0.00000 -0.00001 -0.00002 1.87975 A3 1.93650 0.00001 -0.00003 0.00006 0.00003 1.93653 A4 1.87738 -0.00000 0.00000 -0.00004 -0.00003 1.87734 A5 1.85937 -0.00000 0.00002 -0.00002 0.00001 1.85937 A6 1.84434 -0.00000 -0.00003 0.00001 -0.00001 1.84432 A7 2.13347 0.00000 -0.00002 0.00002 -0.00000 2.13347 A8 2.11265 -0.00000 0.00002 -0.00002 0.00000 2.11265 A9 2.03301 -0.00000 0.00001 -0.00002 -0.00000 2.03301 A10 2.13363 -0.00000 0.00000 -0.00001 -0.00001 2.13362 A11 2.13121 0.00001 -0.00003 0.00004 0.00001 2.13122 A12 2.01692 -0.00000 0.00004 -0.00003 0.00000 2.01692 A13 2.07732 0.00000 -0.00000 0.00000 -0.00000 2.07732 A14 2.15530 0.00000 0.00000 0.00000 0.00001 2.15530 A15 2.01924 0.00000 0.00001 0.00000 0.00001 2.01925 A16 2.10864 -0.00000 -0.00001 -0.00001 -0.00001 2.10863 A17 2.04571 -0.00000 0.00001 -0.00002 -0.00001 2.04571 A18 2.11565 -0.00000 -0.00001 -0.00000 -0.00001 2.11564 A19 2.12109 0.00000 -0.00000 0.00002 0.00001 2.12111 A20 2.11675 0.00000 -0.00001 0.00001 0.00000 2.11675 A21 2.07685 -0.00000 -0.00000 0.00000 -0.00000 2.07685 A22 2.08872 -0.00000 0.00001 -0.00001 -0.00000 2.08872 A23 2.13262 0.00000 0.00010 -0.00007 0.00004 2.13266 A24 2.06316 -0.00000 0.00002 -0.00003 -0.00000 2.06316 A25 1.91926 0.00000 0.00006 0.00000 0.00007 1.91933 A26 1.83654 -0.00000 -0.00003 0.00001 -0.00002 1.83652 A27 1.95373 0.00000 0.00001 0.00001 0.00002 1.95374 A28 1.94736 -0.00000 0.00006 -0.00006 0.00001 1.94737 A29 1.91091 -0.00000 0.00008 -0.00006 0.00002 1.91093 A30 1.92146 0.00000 -0.00005 0.00004 -0.00001 1.92146 A31 1.89335 0.00000 -0.00006 0.00005 -0.00002 1.89334 A32 1.79645 0.00001 -0.00004 0.00003 -0.00001 1.79643 A33 1.86736 -0.00000 -0.00004 0.00002 -0.00002 1.86734 A34 1.94301 -0.00000 0.00008 -0.00006 0.00001 1.94302 A35 1.95318 -0.00000 -0.00003 0.00002 -0.00001 1.95316 A36 1.97102 -0.00000 0.00007 -0.00005 0.00002 1.97104 A37 1.92662 0.00000 -0.00004 0.00005 0.00001 1.92663 A38 1.78588 -0.00000 -0.00004 0.00006 0.00001 1.78589 A39 1.96616 0.00001 0.00003 0.00004 0.00008 1.96624 A40 1.91694 -0.00000 -0.00000 -0.00004 -0.00004 1.91690 A41 1.97270 -0.00000 -0.00003 0.00002 -0.00000 1.97269 A42 1.93576 0.00000 0.00007 -0.00004 0.00003 1.93579 A43 1.88563 -0.00000 -0.00003 -0.00004 -0.00007 1.88556 A44 1.79219 -0.00000 0.00007 -0.00000 0.00006 1.79225 A45 1.94139 -0.00000 0.00000 -0.00005 -0.00005 1.94135 A46 1.92550 0.00000 0.00007 -0.00004 0.00003 1.92552 A47 1.93866 -0.00000 -0.00002 -0.00002 -0.00003 1.93863 A48 1.98726 -0.00000 -0.00008 0.00002 -0.00007 1.98719 A49 1.87923 0.00001 -0.00004 0.00009 0.00005 1.87928 A50 1.88005 0.00001 0.00017 -0.00007 0.00010 1.88016 A51 1.93149 0.00000 0.00003 -0.00002 0.00001 1.93151 A52 1.92477 -0.00000 0.00002 -0.00003 -0.00001 1.92476 A53 1.85823 -0.00000 0.00002 -0.00002 -0.00000 1.85823 D1 -2.82258 0.00000 -0.00042 0.00017 -0.00025 -2.82283 D2 0.21896 0.00000 -0.00030 0.00004 -0.00026 0.21870 D3 -0.69812 -0.00000 -0.00039 0.00010 -0.00029 -0.69842 D4 2.34342 -0.00000 -0.00028 -0.00003 -0.00031 2.34311 D5 1.31260 0.00000 -0.00044 0.00014 -0.00030 1.31230 D6 -1.92904 -0.00000 -0.00033 0.00002 -0.00032 -1.92936 D7 -1.14443 -0.00000 0.00023 -0.00003 0.00020 -1.14423 D8 0.90708 -0.00000 0.00028 -0.00008 0.00020 0.90728 D9 3.01308 0.00000 0.00021 0.00003 0.00024 3.01331 D10 -1.21861 -0.00000 0.00027 -0.00003 0.00024 -1.21837 D11 1.04214 0.00000 0.00023 0.00004 0.00026 1.04240 D12 3.09364 0.00000 0.00028 -0.00002 0.00026 3.09390 D13 2.94771 -0.00001 0.00026 -0.00035 -0.00009 2.94762 D14 -0.13394 -0.00000 0.00019 -0.00030 -0.00011 -0.13405 D15 -0.09812 -0.00000 0.00015 -0.00022 -0.00007 -0.09820 D16 3.10341 -0.00000 0.00008 -0.00017 -0.00009 3.10332 D17 -3.00428 0.00000 -0.00017 0.00020 0.00003 -3.00425 D18 0.09249 0.00000 -0.00017 0.00019 0.00002 0.09251 D19 0.04278 0.00000 -0.00006 0.00008 0.00002 0.04280 D20 3.13955 0.00000 -0.00006 0.00007 0.00001 3.13956 D21 0.07189 0.00000 -0.00012 0.00017 0.00005 0.07194 D22 -3.12598 0.00000 -0.00006 0.00012 0.00007 -3.12592 D23 -0.78876 0.00000 0.00006 0.00013 0.00018 -0.78858 D24 3.00372 0.00000 -0.00030 0.00029 -0.00001 3.00370 D25 2.40902 0.00000 -0.00001 0.00018 0.00017 2.40919 D26 -0.08168 0.00000 -0.00036 0.00033 -0.00003 -0.08171 D27 0.01254 0.00000 -0.00000 0.00004 0.00003 0.01257 D28 -3.13307 -0.00000 -0.00003 -0.00005 -0.00008 -3.13315 D29 -0.06441 -0.00000 0.00008 -0.00017 -0.00008 -0.06449 D30 3.11768 -0.00000 0.00012 -0.00015 -0.00003 3.11765 D31 3.08140 -0.00000 0.00011 -0.00007 0.00004 3.08144 D32 -0.01970 0.00000 0.00015 -0.00006 0.00009 -0.01960 D33 0.03306 0.00000 -0.00004 0.00010 0.00005 0.03311 D34 -3.06341 0.00000 -0.00005 0.00011 0.00006 -3.06335 D35 3.13402 0.00000 -0.00008 0.00008 -0.00000 3.13402 D36 0.03755 0.00000 -0.00008 0.00009 0.00001 0.03756 D37 -2.55623 0.00000 0.00023 0.00020 0.00042 -2.55581 D38 -0.48209 0.00000 0.00031 0.00014 0.00045 -0.48164 D39 1.64352 0.00000 0.00027 0.00017 0.00044 1.64396 D40 -0.01880 0.00000 0.00054 0.00005 0.00059 -0.01821 D41 2.05535 -0.00000 0.00062 -0.00001 0.00061 2.05596 D42 -2.10223 0.00000 0.00059 0.00002 0.00061 -2.10163 D43 3.00781 -0.00001 -0.00009 -0.00028 -0.00037 3.00744 D44 0.93302 0.00000 -0.00011 -0.00023 -0.00035 0.93267 D45 -1.15123 -0.00001 -0.00012 -0.00028 -0.00040 -1.15164 D46 0.44326 -0.00000 -0.00043 -0.00012 -0.00054 0.44272 D47 -1.63153 0.00000 -0.00045 -0.00007 -0.00052 -1.63205 D48 2.56740 -0.00001 -0.00045 -0.00012 -0.00057 2.56683 D49 -0.41189 0.00000 -0.00042 0.00002 -0.00039 -0.41229 D50 1.64871 0.00000 -0.00049 0.00006 -0.00042 1.64829 D51 -2.52810 -0.00000 -0.00052 0.00010 -0.00042 -2.52852 D52 -2.51448 -0.00000 -0.00044 0.00003 -0.00041 -2.51489 D53 -0.45387 -0.00000 -0.00052 0.00007 -0.00044 -0.45432 D54 1.65250 -0.00000 -0.00055 0.00011 -0.00044 1.65206 D55 1.68871 -0.00000 -0.00039 -0.00002 -0.00040 1.68831 D56 -2.53387 -0.00000 -0.00046 0.00002 -0.00043 -2.53431 D57 -0.42750 -0.00000 -0.00049 0.00006 -0.00043 -0.42793 D58 0.67629 -0.00000 0.00014 -0.00007 0.00007 0.67636 D59 2.79984 -0.00000 0.00010 0.00001 0.00011 2.79995 D60 -1.38059 -0.00000 0.00009 -0.00004 0.00005 -1.38054 D61 -1.32300 -0.00000 0.00023 -0.00012 0.00011 -1.32289 D62 0.80055 0.00000 0.00019 -0.00004 0.00015 0.80070 D63 2.90331 -0.00000 0.00017 -0.00008 0.00009 2.90339 D64 2.77331 0.00000 0.00025 -0.00016 0.00009 2.77340 D65 -1.38632 0.00000 0.00021 -0.00008 0.00013 -1.38619 D66 0.71643 0.00000 0.00020 -0.00013 0.00007 0.71650 D67 -3.01134 0.00000 0.00058 0.00027 0.00086 -3.01048 D68 -1.05608 0.00001 0.00050 0.00033 0.00083 -1.05526 D69 1.15507 0.00001 0.00054 0.00031 0.00085 1.15592 D70 -0.68606 0.00001 0.00017 0.00011 0.00029 -0.68578 D71 1.39064 0.00000 0.00021 0.00005 0.00025 1.39089 D72 -2.76761 0.00001 0.00009 0.00016 0.00025 -2.76736 D73 -2.80513 -0.00000 0.00017 0.00001 0.00019 -2.80494 D74 -0.72843 -0.00001 0.00020 -0.00005 0.00015 -0.72828 D75 1.39651 -0.00000 0.00009 0.00006 0.00015 1.39666 D76 1.35737 0.00000 0.00018 0.00008 0.00026 1.35763 D77 -2.84912 -0.00000 0.00021 0.00002 0.00023 -2.84889 D78 -0.72418 0.00000 0.00009 0.00013 0.00022 -0.72396 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002116 0.001800 NO RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-2.653664D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006837 -0.024703 0.000496 2 6 0 0.008225 0.001182 1.529984 3 6 0 1.216255 0.003344 2.290431 4 7 0 1.230973 0.244676 3.612129 5 6 0 0.070150 0.409069 4.254320 6 6 0 -1.167687 0.330173 3.631278 7 6 0 -1.175263 0.142824 2.245812 8 1 0 -2.119355 0.148558 1.707164 9 1 0 -2.088836 0.448137 4.193163 10 1 0 0.145559 0.609976 5.322499 11 7 0 2.463769 -0.175392 1.698437 12 6 0 2.713282 -1.226391 0.688711 13 6 0 4.163587 -1.670165 0.919066 14 6 0 4.790313 -0.450763 1.609616 15 6 0 3.663585 0.017427 2.530900 16 1 0 3.618286 -0.593435 3.440198 17 1 0 3.748943 1.063596 2.837644 18 1 0 5.710986 -0.698534 2.150078 19 1 0 5.030561 0.316817 0.863499 20 8 0 4.120020 -2.806995 1.781789 21 1 0 5.032263 -3.023675 2.031185 22 1 0 4.658585 -1.927278 -0.028853 23 1 0 2.043822 -2.084249 0.816678 24 1 0 2.594564 -0.842140 -0.330758 25 7 0 -1.218795 0.380102 -0.685802 26 1 0 -1.972535 -0.276450 -0.492402 27 1 0 -1.531549 1.287704 -0.344235 28 1 0 0.813411 0.634872 -0.345244 29 1 0 0.259400 -1.023263 -0.374965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529707 0.000000 3 C 2.589842 1.427453 0.000000 4 N 3.822952 2.426876 1.343630 0.000000 5 C 4.276351 2.755397 2.309768 1.336766 0.000000 6 C 3.832496 2.430317 2.754609 2.400260 1.388037 7 C 2.543004 1.390366 2.395998 2.768965 2.378243 8 H 2.731927 2.140025 3.389334 3.855233 3.368946 9 H 4.711038 3.419058 3.839513 3.376408 2.160206 10 H 5.361509 3.843522 3.272282 2.058382 1.089522 11 N 2.990355 2.467641 1.392370 2.314834 3.550147 12 C 3.040154 3.087395 2.513730 3.592721 4.730162 13 C 4.563976 4.520360 3.656232 4.418079 5.674800 14 C 5.064824 4.804057 3.666553 4.142776 5.478477 15 C 4.447081 3.789955 2.459156 2.671760 4.004540 16 H 5.019718 4.127351 2.729077 2.535992 3.775854 17 H 4.820494 4.102642 2.799658 2.758737 3.996110 18 H 6.132868 5.778893 4.551366 4.806013 6.121573 19 H 5.108739 5.076188 4.084523 4.690100 6.009314 20 O 5.275645 4.985592 4.072907 4.583605 5.732183 21 H 6.194549 5.885739 4.877701 5.256549 6.430289 22 H 5.025874 5.270178 4.577774 5.451849 6.697598 23 H 3.009516 3.000247 2.686048 3.728157 4.682883 24 H 2.733910 3.295861 3.079807 4.311253 5.381554 25 N 1.461864 2.561028 3.863856 4.948930 5.105587 26 H 2.055295 2.844386 4.241559 5.232705 5.212855 27 H 2.051313 2.745677 4.017646 4.936826 4.948146 28 H 1.097788 2.136906 2.740054 3.998426 4.664699 29 H 1.096302 2.177477 3.012279 4.295176 4.849501 6 7 8 9 10 6 C 0.000000 7 C 1.398096 0.000000 8 H 2.154268 1.086961 0.000000 9 H 1.085424 2.172558 2.504171 0.000000 10 H 2.159429 3.380652 4.291083 2.508807 0.000000 11 N 4.144749 3.693702 4.594567 5.228639 4.373183 12 C 5.113073 4.406824 5.126608 6.176209 5.606910 13 C 6.307133 5.792279 6.588187 7.368833 6.382305 14 C 6.339933 6.028698 6.936297 7.403069 6.040233 15 C 4.964861 4.848861 5.842785 6.003248 4.529973 16 H 4.878023 4.994672 6.039411 5.850049 4.129296 17 H 5.033986 5.044392 6.045842 6.024607 4.400529 18 H 7.111142 6.938118 7.888471 8.144095 6.538382 19 H 6.788156 6.360292 7.201485 7.860644 6.620564 20 O 6.420459 6.079209 6.904395 7.413535 6.325240 21 H 7.228276 6.971812 7.830306 8.212045 6.922142 22 H 7.241415 6.594938 7.298172 8.306366 7.445941 23 H 4.905629 4.167108 4.807331 5.906987 5.582533 24 H 5.588075 4.671238 5.230262 6.638141 6.329738 25 N 4.317671 2.941523 2.567276 4.956400 6.165549 26 H 4.245057 2.882577 2.245056 4.742686 6.251811 27 H 4.105358 2.854126 2.418968 4.647948 5.948436 28 H 4.453125 3.303106 3.612478 5.390274 5.707010 29 H 4.462997 3.207255 3.371483 5.342941 5.928029 11 12 13 14 15 11 N 0.000000 12 C 1.478649 0.000000 13 C 2.393981 1.534074 0.000000 14 C 2.344467 2.400776 1.535118 0.000000 15 C 1.473001 2.417399 2.386624 1.528882 0.000000 16 H 2.131056 2.964852 2.795140 2.178310 1.096370 17 H 2.117677 3.306742 3.365460 2.210382 1.093549 18 H 3.319951 3.376456 2.203157 1.095959 2.202152 19 H 2.743686 2.789592 2.168600 1.097082 2.176806 20 O 3.110539 2.381605 1.427786 2.455762 2.957509 21 H 3.849753 3.226475 1.955351 2.618422 3.372134 22 H 3.296946 2.188686 1.099855 2.209532 3.365150 23 H 2.144199 1.095661 2.162256 3.292452 3.158992 24 H 2.139929 1.095929 2.170142 2.956272 3.173445 25 N 4.422041 4.464452 5.979066 6.486036 5.858016 26 H 4.948816 4.924865 6.448773 7.084136 6.402544 27 H 4.719717 5.040461 6.540603 6.841473 6.072021 28 H 2.748971 2.853572 4.258562 4.562437 4.095966 29 H 3.142789 2.682202 4.163613 4.979508 4.595168 16 17 18 19 20 16 H 0.000000 17 H 1.768020 0.000000 18 H 2.460661 2.725337 0.000000 19 H 3.076111 2.469306 1.774598 0.000000 20 O 2.811033 4.029144 2.666912 3.380909 0.000000 21 H 3.144951 4.359251 2.425094 3.538697 0.970224 22 H 3.859492 4.241413 2.713871 2.443485 2.083838 23 H 3.403575 4.111042 4.140804 3.832482 2.400917 24 H 3.915351 3.873396 3.985882 2.950172 3.263515 25 N 6.431874 6.128643 7.564888 6.438851 6.689510 26 H 6.842741 6.754276 8.136175 7.157778 6.978169 27 H 6.661939 6.169131 7.913347 6.742592 7.295669 28 H 4.868843 4.351084 5.656045 4.398474 5.225360 29 H 5.101209 5.181964 6.016734 5.108189 4.768405 21 22 23 24 25 21 H 0.000000 22 H 2.363362 0.000000 23 H 3.359811 2.752553 0.000000 24 H 4.034879 2.351352 1.778415 0.000000 25 N 7.618625 6.348164 4.356046 4.020154 0.000000 26 H 7.936179 6.849224 4.594883 4.604837 1.018129 27 H 8.204526 6.982359 5.049858 4.643407 1.018933 28 H 6.068862 4.631423 3.202747 2.313931 2.076235 29 H 5.707139 4.504428 2.393714 2.342595 2.061822 26 27 28 29 26 H 0.000000 27 H 1.631870 0.000000 28 H 2.934904 2.434139 0.000000 29 H 2.356492 2.923869 1.748492 0.000000 Stoichiometry C10H15N3O Framework group C1[X(C10H15N3O)] Deg. of freedom 81 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 1.468281 1.885244 -0.175321 2 6 0 1.572325 0.376952 0.057563 3 6 0 0.476951 -0.507356 -0.178605 4 7 0 0.622787 -1.843022 -0.187020 5 6 0 1.814893 -2.367149 0.114839 6 6 0 2.923153 -1.603866 0.455140 7 6 0 2.783442 -0.213862 0.399984 8 1 0 3.645360 0.421452 0.586954 9 1 0 3.868530 -2.069455 0.715206 10 1 0 1.874428 -3.454591 0.083485 11 7 0 -0.798590 -0.040349 -0.484535 12 6 0 -1.429061 1.072452 0.257478 13 6 0 -2.927628 0.744955 0.278120 14 6 0 -3.094670 -0.176178 -0.938514 15 6 0 -1.821758 -1.021357 -0.885138 16 1 0 -1.912788 -1.824879 -0.144804 17 1 0 -1.554725 -1.479677 -1.841424 18 1 0 -4.010263 -0.776634 -0.890884 19 1 0 -3.128751 0.422866 -1.856976 20 8 0 -3.188363 0.060947 1.503977 21 1 0 -4.104715 -0.256618 1.475916 22 1 0 -3.537522 1.657790 0.211474 23 1 0 -1.056013 1.142456 1.285294 24 1 0 -1.260791 2.034644 -0.239444 25 7 0 2.712791 2.641420 -0.303530 26 1 0 3.233031 2.628265 0.571550 27 1 0 3.315683 2.213127 -1.004466 28 1 0 0.889254 2.041879 -1.094741 29 1 0 0.891704 2.366432 0.623364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0956284 0.4772440 0.3735784 Standard basis: 6-31G(d) (6D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 240 symmetry adapted basis functions of A symmetry. 240 basis functions, 452 primitive gaussians, 240 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 914.3452488852 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 240 RedAO= T EigKep= 6.96D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Initial guess from the checkpoint file: "/scratch/webmo-13362/514816/Gau-11505.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000020 -0.000022 0.000027 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -629.545807709 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0095 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 0.000007089 -0.000002750 0.000002499 2 6 -0.000011649 -0.000004437 -0.000000993 3 6 0.000012300 -0.000012367 0.000008710 4 7 -0.000000801 0.000010400 -0.000007242 5 6 -0.000000298 -0.000002803 -0.000001145 6 6 -0.000002502 0.000005173 0.000004332 7 6 0.000007360 0.000000301 -0.000005500 8 1 -0.000000656 0.000000011 0.000000377 9 1 0.000001056 -0.000001221 0.000000413 10 1 -0.000000096 0.000004171 -0.000000259 11 7 -0.000016850 0.000005668 -0.000002493 12 6 -0.000004255 0.000000588 -0.000013830 13 6 0.000009810 0.000008065 0.000008494 14 6 -0.000007396 -0.000018220 -0.000010930 15 6 0.000018199 0.000011133 0.000029031 16 1 -0.000004528 -0.000000297 -0.000004413 17 1 -0.000000244 -0.000005040 -0.000008621 18 1 0.000001131 0.000002510 0.000000149 19 1 0.000002084 0.000000716 -0.000000711 20 8 0.000000370 -0.000009217 -0.000004365 21 1 -0.000003679 0.000005867 0.000003244 22 1 -0.000003128 -0.000001894 0.000000965 23 1 0.000001405 -0.000001049 0.000002867 24 1 0.000002732 -0.000000328 0.000006526 25 7 -0.000002582 0.000001356 -0.000007535 26 1 -0.000001682 -0.000000933 0.000001797 27 1 -0.000000706 0.000001416 0.000001615 28 1 0.000000982 -0.000000069 -0.000000467 29 1 -0.000003467 0.000003251 -0.000002515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029031 RMS 0.000006777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014975 RMS 0.000002847 Search for a local minimum. Step number 10 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -3.58D-08 DEPred=-2.65D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 2.88D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00199 0.00316 0.00471 0.00550 0.00902 Eigenvalues --- 0.01380 0.01389 0.01779 0.02159 0.02186 Eigenvalues --- 0.02198 0.02355 0.02401 0.02459 0.02517 Eigenvalues --- 0.03298 0.03738 0.04291 0.04316 0.04820 Eigenvalues --- 0.05177 0.05421 0.05697 0.05893 0.06094 Eigenvalues --- 0.06334 0.06672 0.07099 0.07217 0.08221 Eigenvalues --- 0.08397 0.09849 0.10210 0.10841 0.12875 Eigenvalues --- 0.13735 0.15979 0.15991 0.15996 0.16004 Eigenvalues --- 0.16033 0.18080 0.19713 0.20451 0.21603 Eigenvalues --- 0.22107 0.22217 0.23382 0.24830 0.24964 Eigenvalues --- 0.27560 0.28103 0.28670 0.29534 0.32835 Eigenvalues --- 0.33598 0.33920 0.34061 0.34099 0.34111 Eigenvalues --- 0.34278 0.34364 0.34525 0.34675 0.34883 Eigenvalues --- 0.35171 0.35295 0.35372 0.36889 0.37542 Eigenvalues --- 0.44022 0.44222 0.44529 0.44672 0.45448 Eigenvalues --- 0.46498 0.47122 0.53973 0.54084 0.56552 Eigenvalues --- 0.58804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.83832184D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.82802 -0.70852 -0.38018 0.26068 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00038141 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89073 0.00000 0.00003 -0.00001 0.00002 2.89075 R2 2.76252 0.00001 -0.00000 0.00002 0.00001 2.76254 R3 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 R4 2.07171 -0.00000 -0.00001 -0.00000 -0.00001 2.07170 R5 2.69749 0.00001 0.00003 0.00001 0.00003 2.69753 R6 2.62741 -0.00000 -0.00001 -0.00000 -0.00001 2.62740 R7 2.53909 -0.00000 -0.00000 -0.00000 -0.00000 2.53909 R8 2.63120 -0.00000 -0.00003 0.00000 -0.00003 2.63117 R9 2.52612 0.00000 -0.00001 0.00001 -0.00000 2.52612 R10 2.62301 -0.00000 -0.00000 -0.00000 -0.00000 2.62300 R11 2.05890 0.00000 0.00000 -0.00000 0.00000 2.05890 R12 2.64202 0.00000 0.00001 0.00001 0.00001 2.64203 R13 2.05115 -0.00000 -0.00000 -0.00000 -0.00000 2.05115 R14 2.05406 0.00000 -0.00000 0.00000 0.00000 2.05406 R15 2.79424 0.00000 -0.00004 0.00003 -0.00001 2.79423 R16 2.78357 0.00001 0.00004 0.00002 0.00007 2.78364 R17 2.89898 0.00000 0.00000 -0.00001 -0.00001 2.89897 R18 2.07050 -0.00000 -0.00003 0.00001 -0.00002 2.07048 R19 2.07101 -0.00001 0.00003 -0.00003 0.00000 2.07101 R20 2.90095 -0.00001 -0.00002 -0.00003 -0.00005 2.90090 R21 2.69813 0.00000 -0.00003 0.00002 -0.00002 2.69811 R22 2.07842 -0.00000 -0.00000 0.00001 0.00000 2.07843 R23 2.88917 0.00001 0.00004 -0.00000 0.00004 2.88921 R24 2.07106 0.00000 0.00002 -0.00001 0.00001 2.07107 R25 2.07318 0.00000 0.00000 0.00000 0.00001 2.07319 R26 2.07184 -0.00000 -0.00004 0.00002 -0.00003 2.07181 R27 2.06651 -0.00001 -0.00001 -0.00001 -0.00002 2.06649 R28 1.83346 -0.00000 0.00001 -0.00001 -0.00000 1.83346 R29 1.92399 0.00000 0.00000 0.00000 0.00001 1.92399 R30 1.92550 0.00000 0.00000 0.00000 0.00001 1.92551 A1 2.05497 -0.00000 0.00001 -0.00003 -0.00002 2.05495 A2 1.87975 0.00000 -0.00001 -0.00000 -0.00002 1.87974 A3 1.93653 0.00001 0.00004 0.00002 0.00006 1.93659 A4 1.87734 0.00000 -0.00002 0.00001 -0.00002 1.87733 A5 1.85937 -0.00000 -0.00000 -0.00001 -0.00001 1.85936 A6 1.84432 -0.00000 -0.00002 0.00001 -0.00000 1.84432 A7 2.13347 0.00001 0.00000 0.00001 0.00001 2.13348 A8 2.11265 -0.00000 -0.00001 -0.00001 -0.00001 2.11264 A9 2.03301 -0.00000 -0.00000 -0.00000 -0.00001 2.03300 A10 2.13362 -0.00000 -0.00001 -0.00001 -0.00002 2.13360 A11 2.13122 0.00001 0.00001 -0.00000 0.00001 2.13123 A12 2.01692 -0.00000 -0.00001 0.00002 0.00001 2.01693 A13 2.07732 0.00000 -0.00000 0.00001 0.00001 2.07733 A14 2.15530 0.00000 0.00001 -0.00000 0.00000 2.15530 A15 2.01925 0.00000 0.00001 -0.00000 0.00001 2.01925 A16 2.10863 -0.00000 -0.00001 0.00001 -0.00001 2.10862 A17 2.04571 -0.00000 -0.00001 -0.00001 -0.00001 2.04569 A18 2.11564 0.00000 -0.00001 0.00001 -0.00000 2.11563 A19 2.12111 0.00000 0.00001 0.00000 0.00001 2.12112 A20 2.11675 0.00000 0.00000 0.00001 0.00001 2.11677 A21 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07685 A22 2.08872 -0.00000 -0.00000 -0.00001 -0.00001 2.08871 A23 2.13266 0.00000 0.00001 -0.00001 -0.00001 2.13266 A24 2.06316 0.00000 -0.00001 0.00001 -0.00000 2.06316 A25 1.91933 -0.00000 0.00005 -0.00001 0.00004 1.91937 A26 1.83652 0.00000 -0.00003 0.00001 -0.00001 1.83650 A27 1.95374 0.00000 0.00003 -0.00004 -0.00001 1.95373 A28 1.94737 -0.00000 -0.00002 0.00003 0.00000 1.94737 A29 1.91093 -0.00000 -0.00002 0.00001 -0.00001 1.91092 A30 1.92146 -0.00000 0.00005 -0.00005 0.00000 1.92146 A31 1.89334 0.00000 -0.00000 0.00003 0.00003 1.89336 A32 1.79643 0.00000 -0.00001 -0.00002 -0.00003 1.79641 A33 1.86734 -0.00000 -0.00004 0.00002 -0.00001 1.86732 A34 1.94302 -0.00000 0.00002 -0.00002 -0.00000 1.94302 A35 1.95316 0.00000 -0.00001 0.00003 0.00003 1.95319 A36 1.97104 -0.00000 0.00000 0.00001 0.00001 1.97106 A37 1.92663 -0.00000 0.00002 -0.00002 0.00000 1.92663 A38 1.78589 0.00000 -0.00000 0.00004 0.00004 1.78593 A39 1.96624 0.00000 0.00007 -0.00001 0.00006 1.96630 A40 1.91690 -0.00000 -0.00003 0.00001 -0.00002 1.91688 A41 1.97269 -0.00000 0.00000 -0.00003 -0.00002 1.97267 A42 1.93579 -0.00000 0.00004 -0.00002 0.00001 1.93581 A43 1.88556 -0.00000 -0.00008 0.00001 -0.00007 1.88550 A44 1.79225 -0.00000 0.00005 -0.00003 0.00001 1.79226 A45 1.94135 -0.00000 -0.00005 -0.00001 -0.00006 1.94128 A46 1.92552 0.00000 0.00001 -0.00001 -0.00000 1.92552 A47 1.93863 0.00000 -0.00004 0.00006 0.00002 1.93866 A48 1.98719 0.00000 -0.00007 0.00001 -0.00005 1.98714 A49 1.87928 0.00000 0.00009 -0.00002 0.00007 1.87935 A50 1.88016 -0.00000 0.00011 -0.00008 0.00003 1.88019 A51 1.93151 -0.00000 0.00000 -0.00001 -0.00001 1.93150 A52 1.92476 -0.00000 -0.00001 -0.00001 -0.00002 1.92474 A53 1.85823 -0.00000 -0.00001 -0.00001 -0.00002 1.85821 D1 -2.82283 0.00000 0.00008 0.00016 0.00023 -2.82259 D2 0.21870 -0.00000 -0.00003 0.00010 0.00007 0.21877 D3 -0.69842 0.00000 0.00004 0.00015 0.00019 -0.69823 D4 2.34311 -0.00000 -0.00006 0.00009 0.00002 2.34313 D5 1.31230 0.00000 0.00004 0.00017 0.00021 1.31251 D6 -1.92936 0.00000 -0.00007 0.00011 0.00004 -1.92931 D7 -1.14423 -0.00000 0.00017 -0.00007 0.00010 -1.14412 D8 0.90728 -0.00000 0.00016 -0.00009 0.00006 0.90734 D9 3.01331 0.00000 0.00020 -0.00005 0.00015 3.01346 D10 -1.21837 -0.00000 0.00018 -0.00008 0.00011 -1.21827 D11 1.04240 0.00000 0.00023 -0.00007 0.00017 1.04257 D12 3.09390 0.00000 0.00022 -0.00009 0.00012 3.09403 D13 2.94762 -0.00001 -0.00025 -0.00006 -0.00031 2.94732 D14 -0.13405 -0.00000 -0.00008 -0.00019 -0.00027 -0.13431 D15 -0.09820 -0.00000 -0.00014 -0.00001 -0.00015 -0.09835 D16 3.10332 -0.00000 0.00003 -0.00014 -0.00011 3.10321 D17 -3.00425 0.00000 0.00013 0.00006 0.00019 -3.00406 D18 0.09251 0.00000 0.00013 0.00004 0.00016 0.09267 D19 0.04280 0.00000 0.00003 0.00000 0.00003 0.04283 D20 3.13956 0.00000 0.00002 -0.00002 0.00001 3.13957 D21 0.07194 0.00000 0.00013 0.00004 0.00016 0.07210 D22 -3.12592 0.00000 -0.00003 0.00016 0.00013 -3.12579 D23 -0.78858 0.00000 0.00012 0.00014 0.00026 -0.78832 D24 3.00370 0.00000 0.00003 0.00017 0.00019 3.00390 D25 2.40919 0.00000 0.00027 0.00002 0.00029 2.40948 D26 -0.08171 0.00000 0.00018 0.00004 0.00023 -0.08149 D27 0.01257 -0.00000 0.00000 -0.00007 -0.00006 0.01251 D28 -3.13315 0.00000 -0.00009 0.00011 0.00002 -3.13314 D29 -0.06449 -0.00000 -0.00011 0.00006 -0.00005 -0.06454 D30 3.11765 -0.00000 -0.00004 0.00003 -0.00001 3.11764 D31 3.08144 -0.00000 -0.00001 -0.00012 -0.00013 3.08130 D32 -0.01960 -0.00000 0.00005 -0.00015 -0.00010 -0.01970 D33 0.03311 0.00000 0.00009 -0.00003 0.00006 0.03317 D34 -3.06335 0.00000 0.00009 -0.00001 0.00008 -3.06327 D35 3.13402 0.00000 0.00002 0.00000 0.00002 3.13404 D36 0.03756 0.00000 0.00003 0.00002 0.00005 0.03760 D37 -2.55581 0.00000 0.00045 -0.00002 0.00044 -2.55537 D38 -0.48164 -0.00000 0.00043 -0.00001 0.00041 -0.48123 D39 1.64396 0.00000 0.00043 0.00001 0.00044 1.64440 D40 -0.01821 0.00000 0.00052 -0.00003 0.00049 -0.01772 D41 2.05596 -0.00000 0.00049 -0.00003 0.00046 2.05643 D42 -2.10163 0.00000 0.00049 -0.00000 0.00049 -2.10113 D43 3.00744 -0.00000 -0.00039 -0.00001 -0.00039 3.00705 D44 0.93267 -0.00000 -0.00035 -0.00005 -0.00040 0.93228 D45 -1.15164 -0.00000 -0.00043 -0.00001 -0.00045 -1.15208 D46 0.44272 -0.00000 -0.00046 0.00002 -0.00044 0.44228 D47 -1.63205 -0.00000 -0.00041 -0.00003 -0.00044 -1.63249 D48 2.56683 -0.00000 -0.00050 0.00001 -0.00049 2.56634 D49 -0.41229 -0.00000 -0.00038 0.00003 -0.00035 -0.41264 D50 1.64829 0.00000 -0.00041 0.00006 -0.00034 1.64795 D51 -2.52852 0.00000 -0.00039 0.00004 -0.00035 -2.52887 D52 -2.51489 -0.00000 -0.00038 0.00006 -0.00033 -2.51522 D53 -0.45432 0.00000 -0.00041 0.00009 -0.00032 -0.45464 D54 1.65206 0.00000 -0.00039 0.00007 -0.00032 1.65174 D55 1.68831 -0.00000 -0.00040 0.00004 -0.00035 1.68795 D56 -2.53431 0.00000 -0.00043 0.00008 -0.00034 -2.53465 D57 -0.42793 -0.00000 -0.00041 0.00006 -0.00035 -0.42828 D58 0.67636 0.00000 0.00011 0.00000 0.00011 0.67647 D59 2.79995 0.00000 0.00014 -0.00001 0.00014 2.80009 D60 -1.38054 -0.00000 0.00008 0.00000 0.00008 -1.38046 D61 -1.32289 0.00000 0.00016 -0.00002 0.00013 -1.32276 D62 0.80070 0.00000 0.00019 -0.00003 0.00016 0.80086 D63 2.90339 -0.00000 0.00013 -0.00002 0.00010 2.90349 D64 2.77340 0.00000 0.00013 -0.00003 0.00010 2.77350 D65 -1.38619 0.00000 0.00016 -0.00004 0.00012 -1.38607 D66 0.71650 -0.00000 0.00010 -0.00003 0.00007 0.71657 D67 -3.01048 0.00000 0.00060 0.00022 0.00082 -3.00966 D68 -1.05526 0.00000 0.00057 0.00022 0.00079 -1.05447 D69 1.15592 0.00000 0.00058 0.00025 0.00083 1.15675 D70 -0.68578 0.00000 0.00021 -0.00002 0.00019 -0.68559 D71 1.39089 -0.00000 0.00016 -0.00002 0.00014 1.39103 D72 -2.76736 0.00000 0.00020 0.00001 0.00021 -2.76715 D73 -2.80494 -0.00000 0.00012 -0.00002 0.00011 -2.80484 D74 -0.72828 -0.00000 0.00007 -0.00002 0.00005 -0.72822 D75 1.39666 0.00000 0.00012 0.00001 0.00013 1.39679 D76 1.35763 0.00000 0.00019 0.00000 0.00020 1.35783 D77 -2.84889 -0.00000 0.00014 -0.00000 0.00014 -2.84875 D78 -0.72396 0.00000 0.00019 0.00003 0.00022 -0.72374 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001922 0.001800 NO RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-1.388358D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006788 -0.024674 0.000454 2 6 0 0.008266 0.001004 1.529958 3 6 0 1.216351 0.003404 2.290347 4 7 0 1.231089 0.244902 3.612012 5 6 0 0.070269 0.409044 4.254271 6 6 0 -1.167591 0.329795 3.631326 7 6 0 -1.175200 0.142410 2.245859 8 1 0 -2.119328 0.147952 1.707270 9 1 0 -2.088727 0.447554 4.193273 10 1 0 0.145697 0.610122 5.322419 11 7 0 2.463848 -0.175208 1.698314 12 6 0 2.713367 -1.226058 0.688440 13 6 0 4.163480 -1.670264 0.919135 14 6 0 4.790409 -0.450976 1.609644 15 6 0 3.663702 0.017619 2.530784 16 1 0 3.618216 -0.593029 3.440198 17 1 0 3.749247 1.063851 2.837229 18 1 0 5.710980 -0.698857 2.150237 19 1 0 5.030955 0.316460 0.863470 20 8 0 4.119360 -2.806973 1.781976 21 1 0 5.031413 -3.023488 2.032202 22 1 0 4.658584 -1.927649 -0.028656 23 1 0 2.043651 -2.083759 0.816052 24 1 0 2.595054 -0.841560 -0.330986 25 7 0 -1.218921 0.380170 -0.685699 26 1 0 -1.972639 -0.276396 -0.492251 27 1 0 -1.531645 1.287740 -0.344008 28 1 0 0.813286 0.635027 -0.345229 29 1 0 0.259394 -1.023137 -0.375220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529719 0.000000 3 C 2.589873 1.427469 0.000000 4 N 3.822948 2.426877 1.343628 0.000000 5 C 4.276342 2.755400 2.309772 1.336766 0.000000 6 C 3.832498 2.430327 2.754621 2.400259 1.388034 7 C 2.543001 1.390360 2.396001 2.768954 2.378237 8 H 2.731920 2.140021 3.389340 3.855222 3.368935 9 H 4.711041 3.419069 3.839523 3.376404 2.160201 10 H 5.361490 3.843524 3.272288 2.058386 1.089524 11 N 2.990407 2.467647 1.392356 2.314828 3.550139 12 C 3.040101 3.087297 2.513710 3.592791 4.730188 13 C 4.563992 4.520182 3.656085 4.417959 5.674595 14 C 5.065003 4.804116 3.666566 4.142763 5.478450 15 C 4.447176 3.790006 2.459174 2.671763 4.004546 16 H 5.019689 4.127182 2.728891 2.535749 3.775552 17 H 4.820599 4.102870 2.799855 2.759001 3.996456 18 H 6.133017 5.778884 4.551318 4.805923 6.121440 19 H 5.109151 5.076527 4.084751 4.690265 6.009535 20 O 5.275249 4.984912 4.072361 4.583130 5.731505 21 H 6.194170 5.884880 4.876824 5.255534 6.429060 22 H 5.026069 5.270146 4.577740 5.451804 6.697480 23 H 3.008960 2.999782 2.685930 3.728312 4.682910 24 H 2.734278 3.296134 3.079963 4.311384 5.381741 25 N 1.461871 2.561032 3.863852 4.948855 5.105502 26 H 2.055299 2.844339 4.241556 5.232648 5.212751 27 H 2.051307 2.745680 4.017565 4.936629 4.947971 28 H 1.097789 2.136906 2.740013 3.998314 4.664606 29 H 1.096297 2.177528 3.012441 4.295362 4.849649 6 7 8 9 10 6 C 0.000000 7 C 1.398102 0.000000 8 H 2.154266 1.086962 0.000000 9 H 1.085423 2.172571 2.504178 0.000000 10 H 2.159423 3.380644 4.291066 2.508795 0.000000 11 N 4.144745 3.693692 4.594564 5.228632 4.373180 12 C 5.113031 4.406723 5.126485 6.176158 5.606982 13 C 6.306864 5.792019 6.587924 7.368529 6.382135 14 C 6.339918 6.028712 6.936333 7.403040 6.040197 15 C 4.964881 4.848890 5.842825 6.003262 4.529972 16 H 4.877713 4.994412 6.039164 5.849712 4.129009 17 H 5.034354 5.044696 6.046143 6.024999 4.400865 18 H 7.111012 6.938037 7.888411 8.143935 6.538237 19 H 6.788459 6.360634 7.201871 7.860957 6.620741 20 O 6.419600 6.078356 6.903506 7.412600 6.324656 21 H 7.226988 6.970697 7.829222 8.210649 6.920901 22 H 7.241259 6.594816 7.298058 8.306171 7.445833 23 H 4.905414 4.166674 4.806786 5.906751 5.582702 24 H 5.588335 4.671524 5.230585 6.638413 6.329907 25 N 4.317623 2.941508 2.567286 4.956356 6.165431 26 H 4.244933 2.882456 2.244879 4.742543 6.251692 27 H 4.105298 2.854163 2.419138 4.647921 5.948197 28 H 4.453092 3.303102 3.612508 5.390253 5.706885 29 H 4.463084 3.207275 3.371428 5.343007 5.928200 11 12 13 14 15 11 N 0.000000 12 C 1.478645 0.000000 13 C 2.393963 1.534069 0.000000 14 C 2.344525 2.400724 1.535091 0.000000 15 C 1.473037 2.417457 2.386658 1.528904 0.000000 16 H 2.131032 2.965072 2.795265 2.178336 1.096355 17 H 2.117699 3.306664 3.365421 2.210359 1.093540 18 H 3.319986 3.376460 2.203180 1.095964 2.202158 19 H 2.743855 2.789483 2.168567 1.097085 2.176838 20 O 3.110290 2.381582 1.427778 2.455755 2.957475 21 H 3.849230 3.226421 1.955363 2.618102 3.371579 22 H 3.297020 2.188682 1.099856 2.209517 3.365202 23 H 2.144182 1.095653 2.162239 3.292484 3.159218 24 H 2.139930 1.095932 2.170141 2.956042 3.173314 25 N 4.422075 4.464427 5.979131 6.486250 5.858089 26 H 4.948862 4.924890 6.448785 7.084297 6.402619 27 H 4.719668 5.040362 6.540624 6.841656 6.072007 28 H 2.748983 2.853492 4.258730 4.562723 4.096037 29 H 3.142951 2.682262 4.163654 4.979674 4.595361 16 17 18 19 20 16 H 0.000000 17 H 1.768048 0.000000 18 H 2.460663 2.725343 0.000000 19 H 3.076123 2.469230 1.774563 0.000000 20 O 2.811120 4.029123 2.667026 3.380902 0.000000 21 H 3.144314 4.358711 2.424800 3.538529 0.970223 22 H 3.859602 4.241375 2.713861 2.443476 2.083833 23 H 3.404067 4.111164 4.140931 3.832400 2.400961 24 H 3.915413 3.873028 3.985703 2.949805 3.263582 25 N 6.431799 6.128714 7.565075 6.439327 6.689136 26 H 6.842666 6.754383 8.136290 7.158198 6.977706 27 H 6.661725 6.169134 7.913498 6.743079 7.295227 28 H 4.868800 4.351069 5.656325 4.398997 5.225179 29 H 5.101381 5.182125 6.016883 5.108490 4.768113 21 22 23 24 25 21 H 0.000000 22 H 2.363684 0.000000 23 H 3.359886 2.752413 0.000000 24 H 4.035011 2.351415 1.778427 0.000000 25 N 7.618304 6.348448 4.355523 4.020553 0.000000 26 H 7.935750 6.849429 4.594432 4.605348 1.018132 27 H 8.204072 6.982629 5.049305 4.643676 1.018937 28 H 6.068733 4.631830 3.202214 2.314133 2.076231 29 H 5.706948 4.504567 2.393245 2.343125 2.061815 26 27 28 29 26 H 0.000000 27 H 1.631862 0.000000 28 H 2.934908 2.434078 0.000000 29 H 2.356542 2.923858 1.748486 0.000000 Stoichiometry C10H15N3O Framework group C1[X(C10H15N3O)] Deg. of freedom 81 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 1.468389 1.885217 -0.175360 2 6 0 1.572236 0.376919 0.057653 3 6 0 0.476836 -0.507323 -0.178741 4 7 0 0.622650 -1.842988 -0.187362 5 6 0 1.814670 -2.367202 0.114682 6 6 0 2.922891 -1.604012 0.455311 7 6 0 2.783253 -0.213991 0.400238 8 1 0 3.645181 0.421257 0.587390 9 1 0 3.868187 -2.069678 0.715527 10 1 0 1.874195 -3.454640 0.083129 11 7 0 -0.798647 -0.040236 -0.484726 12 6 0 -1.429013 1.072696 0.257173 13 6 0 -2.927524 0.745005 0.278388 14 6 0 -3.094881 -0.176058 -0.938223 15 6 0 -1.821902 -1.021207 -0.885329 16 1 0 -1.912682 -1.824866 -0.145136 17 1 0 -1.555102 -1.479251 -1.841803 18 1 0 -4.010426 -0.776583 -0.890413 19 1 0 -3.129308 0.423052 -1.856633 20 8 0 -3.187666 0.060907 1.504311 21 1 0 -4.103747 -0.257440 1.476322 22 1 0 -3.537563 1.657765 0.212034 23 1 0 -1.055651 1.143016 1.284845 24 1 0 -1.261028 2.034771 -0.240080 25 7 0 2.713019 2.641208 -0.303591 26 1 0 3.233271 2.627964 0.571483 27 1 0 3.315834 2.212788 -1.004520 28 1 0 0.889448 2.041832 -1.094839 29 1 0 0.891840 2.366599 0.623219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0955897 0.4772726 0.3736047 Standard basis: 6-31G(d) (6D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 240 symmetry adapted basis functions of A symmetry. 240 basis functions, 452 primitive gaussians, 240 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 914.3517857031 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 240 RedAO= T EigKep= 6.96D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Initial guess from the checkpoint file: "/scratch/webmo-13362/514816/Gau-11505.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000015 -0.000021 0.000024 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -629.545807732 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0095 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 0.000005736 -0.000000964 0.000002201 2 6 -0.000002684 0.000000980 -0.000002366 3 6 0.000001943 -0.000005765 0.000004795 4 7 0.000002324 0.000002178 -0.000004324 5 6 -0.000000807 0.000003796 -0.000000820 6 6 -0.000000316 0.000002150 0.000000740 7 6 0.000002362 0.000000061 -0.000000869 8 1 -0.000000490 0.000000570 0.000000366 9 1 0.000000033 -0.000000683 -0.000000523 10 1 0.000000931 0.000001570 -0.000000754 11 7 -0.000006696 0.000006291 0.000002460 12 6 0.000001725 -0.000001578 -0.000007762 13 6 0.000005375 0.000005157 0.000002680 14 6 -0.000003995 -0.000004931 -0.000003819 15 6 0.000009709 0.000000955 0.000000570 16 1 -0.000002326 0.000000676 0.000002182 17 1 -0.000001031 -0.000001457 -0.000000712 18 1 -0.000000980 -0.000001203 -0.000000147 19 1 -0.000001000 0.000000184 0.000000328 20 8 -0.000001245 -0.000008721 0.000002684 21 1 -0.000002109 0.000004296 -0.000000612 22 1 -0.000001739 -0.000001083 0.000000408 23 1 -0.000001590 -0.000000921 0.000002439 24 1 0.000001708 -0.000001187 0.000004683 25 7 -0.000002695 0.000002682 -0.000003990 26 1 0.000000237 -0.000001122 -0.000000362 27 1 -0.000000544 -0.000000163 0.000001206 28 1 0.000000323 -0.000001261 -0.000000383 29 1 -0.000002156 -0.000000506 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009709 RMS 0.000002935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007214 RMS 0.000001394 Search for a local minimum. Step number 11 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -2.24D-08 DEPred=-1.39D-08 R= 1.61D+00 Trust test= 1.61D+00 RLast= 2.58D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00198 0.00314 0.00449 0.00547 0.00876 Eigenvalues --- 0.01221 0.01394 0.01675 0.02159 0.02178 Eigenvalues --- 0.02197 0.02346 0.02412 0.02466 0.02519 Eigenvalues --- 0.03293 0.03719 0.04284 0.04319 0.04820 Eigenvalues --- 0.05287 0.05395 0.05681 0.05817 0.06114 Eigenvalues --- 0.06337 0.06664 0.07115 0.07281 0.08323 Eigenvalues --- 0.08419 0.09838 0.10231 0.10825 0.13074 Eigenvalues --- 0.13695 0.15973 0.15995 0.15995 0.16024 Eigenvalues --- 0.16039 0.17977 0.19627 0.20642 0.21636 Eigenvalues --- 0.22075 0.22164 0.23364 0.24846 0.25013 Eigenvalues --- 0.27187 0.27975 0.28703 0.29547 0.32455 Eigenvalues --- 0.33744 0.33925 0.34063 0.34072 0.34114 Eigenvalues --- 0.34282 0.34318 0.34472 0.34633 0.34884 Eigenvalues --- 0.35165 0.35243 0.35354 0.36747 0.37536 Eigenvalues --- 0.44024 0.44299 0.44515 0.44661 0.45430 Eigenvalues --- 0.46416 0.47114 0.53875 0.54217 0.56574 Eigenvalues --- 0.58569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.55213632D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.26106 -0.26106 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012627 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 2.89075 0.00000 0.00001 0.00000 0.00001 2.89076 R2 2.76254 0.00000 0.00000 0.00001 0.00002 2.76255 R3 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 R4 2.07170 -0.00000 -0.00000 0.00000 -0.00000 2.07170 R5 2.69753 0.00000 0.00001 0.00000 0.00001 2.69754 R6 2.62740 -0.00000 -0.00000 -0.00000 -0.00000 2.62740 R7 2.53909 -0.00000 -0.00000 -0.00001 -0.00001 2.53908 R8 2.63117 -0.00000 -0.00001 -0.00001 -0.00002 2.63116 R9 2.52612 0.00000 -0.00000 0.00000 0.00000 2.52612 R10 2.62300 0.00000 -0.00000 0.00000 -0.00000 2.62300 R11 2.05890 -0.00000 0.00000 -0.00000 -0.00000 2.05890 R12 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R13 2.05115 -0.00000 -0.00000 -0.00000 -0.00000 2.05115 R14 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R15 2.79423 0.00000 -0.00000 0.00001 0.00001 2.79424 R16 2.78364 0.00000 0.00002 0.00001 0.00003 2.78366 R17 2.89897 -0.00000 -0.00000 -0.00000 -0.00000 2.89897 R18 2.07048 0.00000 -0.00000 0.00000 -0.00000 2.07048 R19 2.07101 -0.00000 0.00000 -0.00001 -0.00001 2.07100 R20 2.90090 -0.00000 -0.00001 -0.00001 -0.00003 2.90088 R21 2.69811 0.00000 -0.00000 0.00001 0.00001 2.69812 R22 2.07843 -0.00000 0.00000 -0.00000 -0.00000 2.07843 R23 2.88921 -0.00000 0.00001 -0.00001 0.00000 2.88921 R24 2.07107 -0.00000 0.00000 -0.00000 0.00000 2.07107 R25 2.07319 0.00000 0.00000 -0.00000 0.00000 2.07319 R26 2.07181 0.00000 -0.00001 0.00001 -0.00000 2.07181 R27 2.06649 -0.00000 -0.00000 -0.00000 -0.00001 2.06648 R28 1.83346 -0.00000 -0.00000 -0.00000 -0.00000 1.83345 R29 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 R30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A1 2.05495 -0.00000 -0.00000 -0.00001 -0.00001 2.05494 A2 1.87974 -0.00000 -0.00000 -0.00000 -0.00001 1.87973 A3 1.93659 0.00000 0.00002 0.00001 0.00003 1.93662 A4 1.87733 0.00000 -0.00000 -0.00000 -0.00000 1.87732 A5 1.85936 -0.00000 -0.00000 -0.00001 -0.00001 1.85935 A6 1.84432 0.00000 -0.00000 0.00001 0.00001 1.84433 A7 2.13348 0.00000 0.00000 0.00000 0.00000 2.13348 A8 2.11264 0.00000 -0.00000 0.00001 0.00000 2.11264 A9 2.03300 -0.00000 -0.00000 -0.00001 -0.00001 2.03299 A10 2.13360 0.00000 -0.00000 0.00001 0.00000 2.13360 A11 2.13123 -0.00000 0.00000 -0.00000 -0.00000 2.13122 A12 2.01693 -0.00000 0.00000 -0.00001 -0.00000 2.01693 A13 2.07733 -0.00000 0.00000 -0.00001 -0.00000 2.07733 A14 2.15530 0.00000 0.00000 -0.00000 0.00000 2.15531 A15 2.01925 -0.00000 0.00000 -0.00001 -0.00000 2.01925 A16 2.10862 0.00000 -0.00000 0.00001 0.00000 2.10862 A17 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 A18 2.11563 0.00000 -0.00000 0.00001 0.00000 2.11564 A19 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A20 2.11677 0.00000 0.00000 -0.00000 0.00000 2.11677 A21 2.07685 0.00000 -0.00000 0.00001 0.00001 2.07685 A22 2.08871 -0.00000 -0.00000 -0.00001 -0.00001 2.08870 A23 2.13266 -0.00000 -0.00000 -0.00002 -0.00002 2.13263 A24 2.06316 0.00000 -0.00000 0.00000 -0.00000 2.06316 A25 1.91937 -0.00000 0.00001 -0.00001 -0.00000 1.91936 A26 1.83650 0.00000 -0.00000 0.00000 0.00000 1.83651 A27 1.95373 -0.00000 -0.00000 -0.00001 -0.00001 1.95372 A28 1.94737 -0.00000 0.00000 -0.00001 -0.00001 1.94737 A29 1.91092 0.00000 -0.00000 0.00001 0.00000 1.91093 A30 1.92146 -0.00000 0.00000 -0.00000 0.00000 1.92146 A31 1.89336 0.00000 0.00001 0.00001 0.00002 1.89338 A32 1.79641 -0.00000 -0.00001 0.00000 -0.00001 1.79640 A33 1.86732 0.00000 -0.00000 0.00001 0.00000 1.86732 A34 1.94302 -0.00000 -0.00000 -0.00001 -0.00001 1.94302 A35 1.95319 0.00000 0.00001 0.00001 0.00001 1.95320 A36 1.97106 0.00000 0.00000 -0.00000 0.00000 1.97106 A37 1.92663 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A38 1.78593 0.00000 0.00001 0.00001 0.00002 1.78595 A39 1.96630 -0.00000 0.00002 -0.00001 0.00001 1.96630 A40 1.91688 0.00000 -0.00000 0.00001 0.00000 1.91689 A41 1.97267 -0.00000 -0.00001 0.00000 -0.00000 1.97266 A42 1.93581 -0.00000 0.00000 -0.00002 -0.00001 1.93579 A43 1.88550 0.00000 -0.00002 0.00001 -0.00001 1.88549 A44 1.79226 -0.00000 0.00000 -0.00001 -0.00000 1.79226 A45 1.94128 -0.00000 -0.00002 -0.00001 -0.00002 1.94126 A46 1.92552 -0.00000 -0.00000 -0.00001 -0.00001 1.92551 A47 1.93866 0.00000 0.00001 0.00002 0.00003 1.93868 A48 1.98714 0.00000 -0.00001 0.00001 -0.00000 1.98714 A49 1.87935 -0.00000 0.00002 -0.00001 0.00001 1.87936 A50 1.88019 -0.00001 0.00001 -0.00004 -0.00003 1.88016 A51 1.93150 -0.00000 -0.00000 -0.00001 -0.00001 1.93149 A52 1.92474 -0.00000 -0.00001 -0.00001 -0.00001 1.92473 A53 1.85821 0.00000 -0.00001 -0.00000 -0.00001 1.85820 D1 -2.82259 0.00000 0.00006 0.00010 0.00016 -2.82243 D2 0.21877 0.00000 0.00002 0.00011 0.00013 0.21890 D3 -0.69823 0.00000 0.00005 0.00009 0.00014 -0.69808 D4 2.34313 0.00000 0.00001 0.00011 0.00011 2.34325 D5 1.31251 0.00000 0.00005 0.00010 0.00016 1.31267 D6 -1.92931 0.00000 0.00001 0.00012 0.00013 -1.92918 D7 -1.14412 -0.00000 0.00003 -0.00012 -0.00009 -1.14421 D8 0.90734 -0.00000 0.00002 -0.00013 -0.00011 0.90722 D9 3.01346 -0.00000 0.00004 -0.00011 -0.00007 3.01339 D10 -1.21827 -0.00000 0.00003 -0.00012 -0.00009 -1.21836 D11 1.04257 -0.00000 0.00004 -0.00011 -0.00007 1.04250 D12 3.09403 -0.00000 0.00003 -0.00013 -0.00009 3.09393 D13 2.94732 -0.00000 -0.00008 -0.00006 -0.00014 2.94717 D14 -0.13431 -0.00000 -0.00007 -0.00004 -0.00011 -0.13443 D15 -0.09835 -0.00000 -0.00004 -0.00008 -0.00012 -0.09846 D16 3.10321 -0.00000 -0.00003 -0.00006 -0.00009 3.10312 D17 -3.00406 0.00000 0.00005 0.00003 0.00008 -3.00398 D18 0.09267 0.00000 0.00004 0.00003 0.00007 0.09274 D19 0.04283 0.00000 0.00001 0.00004 0.00005 0.04288 D20 3.13957 0.00000 0.00000 0.00004 0.00004 3.13961 D21 0.07210 0.00000 0.00004 0.00004 0.00008 0.07218 D22 -3.12579 -0.00000 0.00003 0.00002 0.00005 -3.12573 D23 -0.78832 -0.00000 0.00007 0.00001 0.00007 -0.78825 D24 3.00390 0.00000 0.00005 0.00006 0.00011 3.00401 D25 2.40948 0.00000 0.00008 0.00002 0.00010 2.40958 D26 -0.08149 0.00000 0.00006 0.00008 0.00014 -0.08135 D27 0.01251 0.00000 -0.00002 0.00004 0.00002 0.01253 D28 -3.13314 -0.00000 0.00001 -0.00003 -0.00002 -3.13316 D29 -0.06454 -0.00000 -0.00001 -0.00007 -0.00009 -0.06462 D30 3.11764 -0.00000 -0.00000 -0.00008 -0.00008 3.11756 D31 3.08130 -0.00000 -0.00004 -0.00000 -0.00004 3.08126 D32 -0.01970 -0.00000 -0.00003 -0.00001 -0.00004 -0.01974 D33 0.03317 0.00000 0.00002 0.00003 0.00005 0.03321 D34 -3.06327 0.00000 0.00002 0.00003 0.00005 -3.06321 D35 3.13404 0.00000 0.00001 0.00004 0.00004 3.13408 D36 0.03760 0.00000 0.00001 0.00004 0.00005 0.03766 D37 -2.55537 -0.00000 0.00011 0.00001 0.00012 -2.55525 D38 -0.48123 0.00000 0.00011 0.00001 0.00012 -0.48111 D39 1.64440 0.00000 0.00012 0.00001 0.00013 1.64453 D40 -0.01772 -0.00000 0.00013 -0.00004 0.00009 -0.01763 D41 2.05643 0.00000 0.00012 -0.00004 0.00008 2.05651 D42 -2.10113 0.00000 0.00013 -0.00004 0.00009 -2.10104 D43 3.00705 -0.00000 -0.00010 -0.00002 -0.00012 3.00693 D44 0.93228 -0.00000 -0.00010 -0.00004 -0.00014 0.93213 D45 -1.15208 -0.00000 -0.00012 -0.00002 -0.00013 -1.15221 D46 0.44228 -0.00000 -0.00011 0.00003 -0.00008 0.44220 D47 -1.63249 -0.00000 -0.00012 0.00001 -0.00010 -1.63259 D48 2.56634 0.00000 -0.00013 0.00004 -0.00009 2.56624 D49 -0.41264 0.00000 -0.00009 0.00003 -0.00006 -0.41270 D50 1.64795 0.00000 -0.00009 0.00004 -0.00005 1.64789 D51 -2.52887 0.00000 -0.00009 0.00003 -0.00006 -2.52892 D52 -2.51522 0.00000 -0.00009 0.00004 -0.00005 -2.51527 D53 -0.45464 0.00000 -0.00008 0.00005 -0.00004 -0.45467 D54 1.65174 0.00000 -0.00008 0.00004 -0.00004 1.65169 D55 1.68795 -0.00000 -0.00009 0.00002 -0.00007 1.68788 D56 -2.53465 0.00000 -0.00009 0.00003 -0.00006 -2.53471 D57 -0.42828 -0.00000 -0.00009 0.00002 -0.00007 -0.42834 D58 0.67647 0.00000 0.00003 -0.00001 0.00002 0.67649 D59 2.80009 0.00000 0.00004 -0.00000 0.00003 2.80012 D60 -1.38046 0.00000 0.00002 0.00001 0.00003 -1.38044 D61 -1.32276 -0.00000 0.00003 -0.00001 0.00002 -1.32274 D62 0.80086 -0.00000 0.00004 -0.00001 0.00003 0.80089 D63 2.90349 0.00000 0.00003 -0.00000 0.00002 2.90352 D64 2.77350 -0.00000 0.00003 -0.00001 0.00001 2.77351 D65 -1.38607 -0.00000 0.00003 -0.00001 0.00002 -1.38605 D66 0.71657 0.00000 0.00002 -0.00000 0.00002 0.71658 D67 -3.00966 0.00000 0.00021 0.00002 0.00024 -3.00943 D68 -1.05447 0.00000 0.00021 0.00003 0.00023 -1.05424 D69 1.15675 0.00000 0.00022 0.00003 0.00025 1.15699 D70 -0.68559 -0.00000 0.00005 -0.00002 0.00003 -0.68555 D71 1.39103 -0.00000 0.00004 -0.00002 0.00002 1.39104 D72 -2.76715 -0.00000 0.00006 -0.00001 0.00005 -2.76710 D73 -2.80484 -0.00000 0.00003 -0.00002 0.00001 -2.80482 D74 -0.72822 -0.00000 0.00001 -0.00002 -0.00000 -0.72823 D75 1.39679 0.00000 0.00003 -0.00001 0.00003 1.39681 D76 1.35783 0.00000 0.00005 -0.00001 0.00004 1.35786 D77 -2.84875 -0.00000 0.00004 -0.00002 0.00002 -2.84872 D78 -0.72374 0.00000 0.00006 -0.00001 0.00005 -0.72368 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000574 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-2.558357D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5297 -DE/DX = 0.0 ! ! R2 R(1,25) 1.4619 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0978 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0963 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4275 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3904 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3436 -DE/DX = 0.0 ! ! R8 R(3,11) 1.3924 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3368 -DE/DX = 0.0 ! ! R10 R(5,6) 1.388 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3981 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0854 -DE/DX = 0.0 ! ! R14 R(7,8) 1.087 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4786 -DE/DX = 0.0 ! ! R16 R(11,15) 1.473 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5341 -DE/DX = 0.0 ! ! R18 R(12,23) 1.0957 -DE/DX = 0.0 ! ! R19 R(12,24) 1.0959 -DE/DX = 0.0 ! ! R20 R(13,14) 1.5351 -DE/DX = 0.0 ! ! R21 R(13,20) 1.4278 -DE/DX = 0.0 ! ! R22 R(13,22) 1.0999 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5289 -DE/DX = 0.0 ! ! R24 R(14,18) 1.096 -DE/DX = 0.0 ! ! R25 R(14,19) 1.0971 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0964 -DE/DX = 0.0 ! ! R27 R(15,17) 1.0935 -DE/DX = 0.0 ! ! R28 R(20,21) 0.9702 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0181 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0189 -DE/DX = 0.0 ! ! A1 A(2,1,25) 117.7401 -DE/DX = 0.0 ! ! A2 A(2,1,28) 107.701 -DE/DX = 0.0 ! ! A3 A(2,1,29) 110.9586 -DE/DX = 0.0 ! ! A4 A(25,1,28) 107.563 -DE/DX = 0.0 ! ! A5 A(25,1,29) 106.5334 -DE/DX = 0.0 ! ! A6 A(28,1,29) 105.6717 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2391 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.0453 -DE/DX = 0.0 ! ! A9 A(3,2,7) 116.4825 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.2464 -DE/DX = 0.0 ! ! A11 A(2,3,11) 122.1102 -DE/DX = 0.0 ! ! A12 A(4,3,11) 115.5616 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.0222 -DE/DX = 0.0 ! ! A14 A(4,5,6) 123.4898 -DE/DX = 0.0 ! ! A15 A(4,5,10) 115.6946 -DE/DX = 0.0 ! ! A16 A(6,5,10) 120.8151 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.2096 -DE/DX = 0.0 ! ! A18 A(5,6,9) 121.2169 -DE/DX = 0.0 ! ! A19 A(7,6,9) 121.5313 -DE/DX = 0.0 ! ! A20 A(2,7,6) 121.2819 -DE/DX = 0.0 ! ! A21 A(2,7,8) 118.9945 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.6741 -DE/DX = 0.0 ! ! A23 A(3,11,12) 122.1922 -DE/DX = 0.0 ! ! A24 A(3,11,15) 118.2103 -DE/DX = 0.0 ! ! A25 A(12,11,15) 109.9715 -DE/DX = 0.0 ! ! A26 A(11,12,13) 105.224 -DE/DX = 0.0 ! ! A27 A(11,12,23) 111.9406 -DE/DX = 0.0 ! ! A28 A(11,12,24) 111.5763 -DE/DX = 0.0 ! ! A29 A(13,12,23) 109.4878 -DE/DX = 0.0 ! ! A30 A(13,12,24) 110.0915 -DE/DX = 0.0 ! ! A31 A(23,12,24) 108.4815 -DE/DX = 0.0 ! ! A32 A(12,13,14) 102.9265 -DE/DX = 0.0 ! ! A33 A(12,13,20) 106.9897 -DE/DX = 0.0 ! ! A34 A(12,13,22) 111.327 -DE/DX = 0.0 ! ! A35 A(14,13,20) 111.9094 -DE/DX = 0.0 ! ! A36 A(14,13,22) 112.9332 -DE/DX = 0.0 ! ! A37 A(20,13,22) 110.3877 -DE/DX = 0.0 ! ! A38 A(13,14,15) 102.3264 -DE/DX = 0.0 ! ! A39 A(13,14,18) 112.6605 -DE/DX = 0.0 ! ! A40 A(13,14,19) 109.8294 -DE/DX = 0.0 ! ! A41 A(15,14,18) 113.0256 -DE/DX = 0.0 ! ! A42 A(15,14,19) 110.9135 -DE/DX = 0.0 ! ! A43 A(18,14,19) 108.031 -DE/DX = 0.0 ! ! A44 A(11,15,14) 102.6891 -DE/DX = 0.0 ! ! A45 A(11,15,16) 111.2274 -DE/DX = 0.0 ! ! A46 A(11,15,17) 110.3242 -DE/DX = 0.0 ! ! A47 A(14,15,16) 111.0768 -DE/DX = 0.0 ! ! A48 A(14,15,17) 113.8547 -DE/DX = 0.0 ! ! A49 A(16,15,17) 107.6788 -DE/DX = 0.0 ! ! A50 A(13,20,21) 107.7267 -DE/DX = 0.0 ! ! A51 A(1,25,26) 110.6668 -DE/DX = 0.0 ! ! A52 A(1,25,27) 110.2796 -DE/DX = 0.0 ! ! A53 A(26,25,27) 106.4674 -DE/DX = 0.0 ! ! D1 D(25,1,2,3) -161.7227 -DE/DX = 0.0 ! ! D2 D(25,1,2,7) 12.5343 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) -40.0054 -DE/DX = 0.0 ! ! D4 D(28,1,2,7) 134.2517 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) 75.2015 -DE/DX = 0.0 ! ! D6 D(29,1,2,7) -110.5414 -DE/DX = 0.0 ! ! D7 D(2,1,25,26) -65.5533 -DE/DX = 0.0 ! ! D8 D(2,1,25,27) 51.9867 -DE/DX = 0.0 ! ! D9 D(28,1,25,26) 172.6585 -DE/DX = 0.0 ! ! D10 D(28,1,25,27) -69.8015 -DE/DX = 0.0 ! ! D11 D(29,1,25,26) 59.7346 -DE/DX = 0.0 ! ! D12 D(29,1,25,27) 177.2746 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 168.8689 -DE/DX = 0.0 ! ! D14 D(1,2,3,11) -7.6956 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) -5.6348 -DE/DX = 0.0 ! ! D16 D(7,2,3,11) 177.8007 -DE/DX = 0.0 ! ! D17 D(1,2,7,6) -172.12 -DE/DX = 0.0 ! ! D18 D(1,2,7,8) 5.3099 -DE/DX = 0.0 ! ! D19 D(3,2,7,6) 2.454 -DE/DX = 0.0 ! ! D20 D(3,2,7,8) 179.8839 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 4.1311 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) -179.0944 -DE/DX = 0.0 ! ! D23 D(2,3,11,12) -45.1674 -DE/DX = 0.0 ! ! D24 D(2,3,11,15) 172.1105 -DE/DX = 0.0 ! ! D25 D(4,3,11,12) 138.0532 -DE/DX = 0.0 ! ! D26 D(4,3,11,15) -4.6688 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 0.7166 -DE/DX = 0.0 ! ! D28 D(3,4,5,10) -179.5154 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -3.6977 -DE/DX = 0.0 ! ! D30 D(4,5,6,9) 178.6276 -DE/DX = 0.0 ! ! D31 D(10,5,6,7) 176.5457 -DE/DX = 0.0 ! ! D32 D(10,5,6,9) -1.1289 -DE/DX = 0.0 ! ! D33 D(5,6,7,2) 1.9004 -DE/DX = 0.0 ! ! D34 D(5,6,7,8) -175.5122 -DE/DX = 0.0 ! ! D35 D(9,6,7,2) 179.5673 -DE/DX = 0.0 ! ! D36 D(9,6,7,8) 2.1546 -DE/DX = 0.0 ! ! D37 D(3,11,12,13) -146.412 -DE/DX = 0.0 ! ! D38 D(3,11,12,23) -27.5723 -DE/DX = 0.0 ! ! D39 D(3,11,12,24) 94.2172 -DE/DX = 0.0 ! ! D40 D(15,11,12,13) -1.0152 -DE/DX = 0.0 ! ! D41 D(15,11,12,23) 117.8245 -DE/DX = 0.0 ! ! D42 D(15,11,12,24) -120.386 -DE/DX = 0.0 ! ! D43 D(3,11,15,14) 172.2912 -DE/DX = 0.0 ! ! D44 D(3,11,15,16) 53.4155 -DE/DX = 0.0 ! ! D45 D(3,11,15,17) -66.0094 -DE/DX = 0.0 ! ! D46 D(12,11,15,14) 25.3408 -DE/DX = 0.0 ! ! D47 D(12,11,15,16) -93.5349 -DE/DX = 0.0 ! ! D48 D(12,11,15,17) 147.0402 -DE/DX = 0.0 ! ! D49 D(11,12,13,14) -23.6424 -DE/DX = 0.0 ! ! D50 D(11,12,13,20) 94.4203 -DE/DX = 0.0 ! ! D51 D(11,12,13,22) -144.8934 -DE/DX = 0.0 ! ! D52 D(23,12,13,14) -144.1114 -DE/DX = 0.0 ! ! D53 D(23,12,13,20) -26.0487 -DE/DX = 0.0 ! ! D54 D(23,12,13,22) 94.6376 -DE/DX = 0.0 ! ! D55 D(24,12,13,14) 96.7126 -DE/DX = 0.0 ! ! D56 D(24,12,13,20) -145.2247 -DE/DX = 0.0 ! ! D57 D(24,12,13,22) -24.5385 -DE/DX = 0.0 ! ! D58 D(12,13,14,15) 38.7586 -DE/DX = 0.0 ! ! D59 D(12,13,14,18) 160.4333 -DE/DX = 0.0 ! ! D60 D(12,13,14,19) -79.0947 -DE/DX = 0.0 ! ! D61 D(20,13,14,15) -75.7887 -DE/DX = 0.0 ! ! D62 D(20,13,14,18) 45.886 -DE/DX = 0.0 ! ! D63 D(20,13,14,19) 166.358 -DE/DX = 0.0 ! ! D64 D(22,13,14,15) 158.9096 -DE/DX = 0.0 ! ! D65 D(22,13,14,18) -79.4157 -DE/DX = 0.0 ! ! D66 D(22,13,14,19) 41.0563 -DE/DX = 0.0 ! ! D67 D(12,13,20,21) -172.441 -DE/DX = 0.0 ! ! D68 D(14,13,20,21) -60.4167 -DE/DX = 0.0 ! ! D69 D(22,13,20,21) 66.2768 -DE/DX = 0.0 ! ! D70 D(13,14,15,11) -39.2812 -DE/DX = 0.0 ! ! D71 D(13,14,15,16) 79.7 -DE/DX = 0.0 ! ! D72 D(13,14,15,17) -158.5459 -DE/DX = 0.0 ! ! D73 D(18,14,15,11) -160.7053 -DE/DX = 0.0 ! ! D74 D(18,14,15,16) -41.7242 -DE/DX = 0.0 ! ! D75 D(18,14,15,17) 80.0299 -DE/DX = 0.0 ! ! D76 D(19,14,15,11) 77.7977 -DE/DX = 0.0 ! ! D77 D(19,14,15,16) -163.2211 -DE/DX = 0.0 ! ! D78 D(19,14,15,17) -41.467 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006788 -0.024674 0.000454 2 6 0 0.008266 0.001004 1.529958 3 6 0 1.216351 0.003404 2.290347 4 7 0 1.231089 0.244902 3.612012 5 6 0 0.070269 0.409044 4.254271 6 6 0 -1.167591 0.329795 3.631326 7 6 0 -1.175200 0.142410 2.245859 8 1 0 -2.119328 0.147952 1.707270 9 1 0 -2.088727 0.447554 4.193273 10 1 0 0.145697 0.610122 5.322419 11 7 0 2.463848 -0.175208 1.698314 12 6 0 2.713367 -1.226058 0.688440 13 6 0 4.163480 -1.670264 0.919135 14 6 0 4.790409 -0.450976 1.609644 15 6 0 3.663702 0.017619 2.530784 16 1 0 3.618216 -0.593029 3.440198 17 1 0 3.749247 1.063851 2.837229 18 1 0 5.710980 -0.698857 2.150237 19 1 0 5.030955 0.316460 0.863470 20 8 0 4.119360 -2.806973 1.781976 21 1 0 5.031413 -3.023488 2.032202 22 1 0 4.658584 -1.927649 -0.028656 23 1 0 2.043651 -2.083759 0.816052 24 1 0 2.595054 -0.841560 -0.330986 25 7 0 -1.218921 0.380170 -0.685699 26 1 0 -1.972639 -0.276396 -0.492251 27 1 0 -1.531645 1.287740 -0.344008 28 1 0 0.813286 0.635027 -0.345229 29 1 0 0.259394 -1.023137 -0.375220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529719 0.000000 3 C 2.589873 1.427469 0.000000 4 N 3.822948 2.426877 1.343628 0.000000 5 C 4.276342 2.755400 2.309772 1.336766 0.000000 6 C 3.832498 2.430327 2.754621 2.400259 1.388034 7 C 2.543001 1.390360 2.396001 2.768954 2.378237 8 H 2.731920 2.140021 3.389340 3.855222 3.368935 9 H 4.711041 3.419069 3.839523 3.376404 2.160201 10 H 5.361490 3.843524 3.272288 2.058386 1.089524 11 N 2.990407 2.467647 1.392356 2.314828 3.550139 12 C 3.040101 3.087297 2.513710 3.592791 4.730188 13 C 4.563992 4.520182 3.656085 4.417959 5.674595 14 C 5.065003 4.804116 3.666566 4.142763 5.478450 15 C 4.447176 3.790006 2.459174 2.671763 4.004546 16 H 5.019689 4.127182 2.728891 2.535749 3.775552 17 H 4.820599 4.102870 2.799855 2.759001 3.996456 18 H 6.133017 5.778884 4.551318 4.805923 6.121440 19 H 5.109151 5.076527 4.084751 4.690265 6.009535 20 O 5.275249 4.984912 4.072361 4.583130 5.731505 21 H 6.194170 5.884880 4.876824 5.255534 6.429060 22 H 5.026069 5.270146 4.577740 5.451804 6.697480 23 H 3.008960 2.999782 2.685930 3.728312 4.682910 24 H 2.734278 3.296134 3.079963 4.311384 5.381741 25 N 1.461871 2.561032 3.863852 4.948855 5.105502 26 H 2.055299 2.844339 4.241556 5.232648 5.212751 27 H 2.051307 2.745680 4.017565 4.936629 4.947971 28 H 1.097789 2.136906 2.740013 3.998314 4.664606 29 H 1.096297 2.177528 3.012441 4.295362 4.849649 6 7 8 9 10 6 C 0.000000 7 C 1.398102 0.000000 8 H 2.154266 1.086962 0.000000 9 H 1.085423 2.172571 2.504178 0.000000 10 H 2.159423 3.380644 4.291066 2.508795 0.000000 11 N 4.144745 3.693692 4.594564 5.228632 4.373180 12 C 5.113031 4.406723 5.126485 6.176158 5.606982 13 C 6.306864 5.792019 6.587924 7.368529 6.382135 14 C 6.339918 6.028712 6.936333 7.403040 6.040197 15 C 4.964881 4.848890 5.842825 6.003262 4.529972 16 H 4.877713 4.994412 6.039164 5.849712 4.129009 17 H 5.034354 5.044696 6.046143 6.024999 4.400865 18 H 7.111012 6.938037 7.888411 8.143935 6.538237 19 H 6.788459 6.360634 7.201871 7.860957 6.620741 20 O 6.419600 6.078356 6.903506 7.412600 6.324656 21 H 7.226988 6.970697 7.829222 8.210649 6.920901 22 H 7.241259 6.594816 7.298058 8.306171 7.445833 23 H 4.905414 4.166674 4.806786 5.906751 5.582702 24 H 5.588335 4.671524 5.230585 6.638413 6.329907 25 N 4.317623 2.941508 2.567286 4.956356 6.165431 26 H 4.244933 2.882456 2.244879 4.742543 6.251692 27 H 4.105298 2.854163 2.419138 4.647921 5.948197 28 H 4.453092 3.303102 3.612508 5.390253 5.706885 29 H 4.463084 3.207275 3.371428 5.343007 5.928200 11 12 13 14 15 11 N 0.000000 12 C 1.478645 0.000000 13 C 2.393963 1.534069 0.000000 14 C 2.344525 2.400724 1.535091 0.000000 15 C 1.473037 2.417457 2.386658 1.528904 0.000000 16 H 2.131032 2.965072 2.795265 2.178336 1.096355 17 H 2.117699 3.306664 3.365421 2.210359 1.093540 18 H 3.319986 3.376460 2.203180 1.095964 2.202158 19 H 2.743855 2.789483 2.168567 1.097085 2.176838 20 O 3.110290 2.381582 1.427778 2.455755 2.957475 21 H 3.849230 3.226421 1.955363 2.618102 3.371579 22 H 3.297020 2.188682 1.099856 2.209517 3.365202 23 H 2.144182 1.095653 2.162239 3.292484 3.159218 24 H 2.139930 1.095932 2.170141 2.956042 3.173314 25 N 4.422075 4.464427 5.979131 6.486250 5.858089 26 H 4.948862 4.924890 6.448785 7.084297 6.402619 27 H 4.719668 5.040362 6.540624 6.841656 6.072007 28 H 2.748983 2.853492 4.258730 4.562723 4.096037 29 H 3.142951 2.682262 4.163654 4.979674 4.595361 16 17 18 19 20 16 H 0.000000 17 H 1.768048 0.000000 18 H 2.460663 2.725343 0.000000 19 H 3.076123 2.469230 1.774563 0.000000 20 O 2.811120 4.029123 2.667026 3.380902 0.000000 21 H 3.144314 4.358711 2.424800 3.538529 0.970223 22 H 3.859602 4.241375 2.713861 2.443476 2.083833 23 H 3.404067 4.111164 4.140931 3.832400 2.400961 24 H 3.915413 3.873028 3.985703 2.949805 3.263582 25 N 6.431799 6.128714 7.565075 6.439327 6.689136 26 H 6.842666 6.754383 8.136290 7.158198 6.977706 27 H 6.661725 6.169134 7.913498 6.743079 7.295227 28 H 4.868800 4.351069 5.656325 4.398997 5.225179 29 H 5.101381 5.182125 6.016883 5.108490 4.768113 21 22 23 24 25 21 H 0.000000 22 H 2.363684 0.000000 23 H 3.359886 2.752413 0.000000 24 H 4.035011 2.351415 1.778427 0.000000 25 N 7.618304 6.348448 4.355523 4.020553 0.000000 26 H 7.935750 6.849429 4.594432 4.605348 1.018132 27 H 8.204072 6.982629 5.049305 4.643676 1.018937 28 H 6.068733 4.631830 3.202214 2.314133 2.076231 29 H 5.706948 4.504567 2.393245 2.343125 2.061815 26 27 28 29 26 H 0.000000 27 H 1.631862 0.000000 28 H 2.934908 2.434078 0.000000 29 H 2.356542 2.923858 1.748486 0.000000 Stoichiometry C10H15N3O Framework group C1[X(C10H15N3O)] Deg. of freedom 81 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 1.468389 1.885217 -0.175360 2 6 0 1.572236 0.376919 0.057653 3 6 0 0.476836 -0.507323 -0.178741 4 7 0 0.622650 -1.842988 -0.187362 5 6 0 1.814670 -2.367202 0.114682 6 6 0 2.922891 -1.604012 0.455311 7 6 0 2.783253 -0.213991 0.400238 8 1 0 3.645181 0.421257 0.587390 9 1 0 3.868187 -2.069678 0.715527 10 1 0 1.874195 -3.454640 0.083129 11 7 0 -0.798647 -0.040236 -0.484726 12 6 0 -1.429013 1.072696 0.257173 13 6 0 -2.927524 0.745005 0.278388 14 6 0 -3.094881 -0.176058 -0.938223 15 6 0 -1.821902 -1.021207 -0.885329 16 1 0 -1.912682 -1.824866 -0.145136 17 1 0 -1.555102 -1.479251 -1.841803 18 1 0 -4.010426 -0.776583 -0.890413 19 1 0 -3.129308 0.423052 -1.856633 20 8 0 -3.187666 0.060907 1.504311 21 1 0 -4.103747 -0.257440 1.476322 22 1 0 -3.537563 1.657765 0.212034 23 1 0 -1.055651 1.143016 1.284845 24 1 0 -1.261028 2.034771 -0.240080 25 7 0 2.713019 2.641208 -0.303591 26 1 0 3.233271 2.627964 0.571483 27 1 0 3.315834 2.212788 -1.004520 28 1 0 0.889448 2.041832 -1.094839 29 1 0 0.891840 2.366599 0.623219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0955897 0.4772726 0.3736047 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14829 -14.34001 -14.31585 -14.30916 -10.24504 Alpha occ. eigenvalues -- -10.24295 -10.21551 -10.21228 -10.20751 -10.20369 Alpha occ. eigenvalues -- -10.19232 -10.18893 -10.18878 -10.17763 -1.02367 Alpha occ. eigenvalues -- -0.95913 -0.90248 -0.88346 -0.78869 -0.78755 Alpha occ. eigenvalues -- -0.73279 -0.72964 -0.66945 -0.63228 -0.60221 Alpha occ. eigenvalues -- -0.58339 -0.57402 -0.52701 -0.51931 -0.49682 Alpha occ. eigenvalues -- -0.48434 -0.47404 -0.46973 -0.43846 -0.42642 Alpha occ. eigenvalues -- -0.42056 -0.40916 -0.40149 -0.39116 -0.38890 Alpha occ. eigenvalues -- -0.37692 -0.36484 -0.36017 -0.35729 -0.35310 Alpha occ. eigenvalues -- -0.32469 -0.28129 -0.27264 -0.26138 -0.25053 Alpha occ. eigenvalues -- -0.23179 -0.19512 Alpha virt. eigenvalues -- -0.00402 0.01040 0.06560 0.07992 0.10151 Alpha virt. eigenvalues -- 0.11391 0.12156 0.13453 0.13624 0.14890 Alpha virt. eigenvalues -- 0.15555 0.15738 0.16780 0.17497 0.17672 Alpha virt. eigenvalues -- 0.18472 0.19449 0.19599 0.20607 0.21858 Alpha virt. eigenvalues -- 0.22654 0.24080 0.24197 0.25776 0.27809 Alpha virt. eigenvalues -- 0.29064 0.30771 0.31928 0.37316 0.38555 Alpha virt. eigenvalues -- 0.39128 0.46550 0.47652 0.51757 0.52865 Alpha virt. eigenvalues -- 0.53867 0.54802 0.56785 0.56945 0.57194 Alpha virt. eigenvalues -- 0.57457 0.58153 0.60314 0.61150 0.62174 Alpha virt. eigenvalues -- 0.62709 0.63739 0.64407 0.65246 0.65576 Alpha virt. eigenvalues -- 0.66621 0.68258 0.69390 0.70486 0.72115 Alpha virt. eigenvalues -- 0.73783 0.74359 0.74619 0.80148 0.80878 Alpha virt. eigenvalues -- 0.82199 0.83070 0.83574 0.84222 0.85147 Alpha virt. eigenvalues -- 0.85414 0.86324 0.86827 0.87738 0.89634 Alpha virt. eigenvalues -- 0.90257 0.91229 0.91923 0.92237 0.93075 Alpha virt. eigenvalues -- 0.93511 0.95910 0.97789 0.98514 0.99180 Alpha virt. eigenvalues -- 1.00458 1.01854 1.03116 1.05203 1.06114 Alpha virt. eigenvalues -- 1.08508 1.09559 1.13213 1.15614 1.16154 Alpha virt. eigenvalues -- 1.19669 1.23721 1.25511 1.28278 1.31014 Alpha virt. eigenvalues -- 1.34470 1.36303 1.40138 1.41535 1.43768 Alpha virt. eigenvalues -- 1.45339 1.46537 1.50001 1.50458 1.53044 Alpha virt. eigenvalues -- 1.55865 1.59157 1.62094 1.62316 1.65089 Alpha virt. eigenvalues -- 1.69070 1.71524 1.72923 1.75379 1.77051 Alpha virt. eigenvalues -- 1.78383 1.80291 1.82413 1.84210 1.85822 Alpha virt. eigenvalues -- 1.87551 1.88762 1.91404 1.92120 1.94721 Alpha virt. eigenvalues -- 1.95479 2.00727 2.01412 2.02848 2.06225 Alpha virt. eigenvalues -- 2.06942 2.08057 2.10901 2.11496 2.13002 Alpha virt. eigenvalues -- 2.16001 2.17678 2.18925 2.20485 2.21323 Alpha virt. eigenvalues -- 2.21747 2.24461 2.25946 2.28504 2.31177 Alpha virt. eigenvalues -- 2.32398 2.35066 2.37325 2.38142 2.38835 Alpha virt. eigenvalues -- 2.40591 2.44706 2.47346 2.48541 2.54072 Alpha virt. eigenvalues -- 2.57008 2.57591 2.60245 2.62606 2.66717 Alpha virt. eigenvalues -- 2.67461 2.68719 2.70691 2.72777 2.75138 Alpha virt. eigenvalues -- 2.77705 2.80544 2.82797 2.88978 2.90256 Alpha virt. eigenvalues -- 2.97966 2.98975 3.23978 3.42495 3.77929 Alpha virt. eigenvalues -- 3.80213 4.09005 4.10141 4.15613 4.22747 Alpha virt. eigenvalues -- 4.25317 4.27948 4.34576 4.40069 4.43819 Alpha virt. eigenvalues -- 4.55312 4.61356 4.68559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.052328 0.309187 -0.041227 0.005175 0.000106 0.007359 2 C 0.309187 4.965202 0.444999 -0.041394 -0.038209 -0.024157 3 C -0.041227 0.444999 4.585907 0.431436 -0.052445 -0.040972 4 N 0.005175 -0.041394 0.431436 6.867906 0.465491 -0.026088 5 C 0.000106 -0.038209 -0.052445 0.465491 4.760933 0.506375 6 C 0.007359 -0.024157 -0.040972 -0.026088 0.506375 4.986339 7 C -0.066755 0.550048 -0.015864 -0.052290 -0.028901 0.501147 8 H -0.015832 -0.052239 0.006840 -0.000252 0.005127 -0.044305 9 H -0.000119 0.004347 0.000805 0.004588 -0.036860 0.351173 10 H 0.000021 0.000947 0.004311 -0.056357 0.375025 -0.065624 11 N -0.008236 -0.090913 0.290692 -0.099153 0.004204 0.000436 12 C -0.003151 -0.009216 -0.025883 0.002790 -0.000081 -0.000004 13 C 0.000205 0.000180 0.002977 -0.000231 0.000006 -0.000000 14 C -0.000023 -0.000227 0.005792 0.001622 -0.000006 0.000001 15 C -0.000083 0.005887 -0.031181 -0.006136 0.000399 0.000041 16 H 0.000009 0.000258 -0.003793 0.009857 -0.000431 -0.000004 17 H -0.000013 0.000053 -0.002124 0.003258 0.000146 -0.000012 18 H 0.000000 0.000004 -0.000077 0.000007 -0.000000 -0.000000 19 H -0.000005 0.000012 -0.000201 -0.000034 -0.000000 -0.000000 20 O -0.000000 0.000031 -0.000051 -0.000044 -0.000001 0.000000 21 H 0.000000 0.000000 0.000008 0.000002 0.000000 -0.000000 22 H -0.000004 0.000012 -0.000116 -0.000000 -0.000000 0.000000 23 H -0.000724 0.003947 -0.000149 0.000604 -0.000047 -0.000037 24 H 0.001662 -0.000068 -0.000963 -0.000182 0.000004 0.000002 25 N 0.337532 -0.060514 0.003122 -0.000063 -0.000028 0.000704 26 H -0.038696 -0.003781 -0.000000 -0.000000 -0.000002 0.000091 27 H -0.045671 0.001109 0.000412 -0.000012 -0.000012 -0.000189 28 H 0.373270 -0.052802 -0.004738 -0.000036 -0.000004 -0.000025 29 H 0.361943 -0.035611 -0.000849 -0.000156 0.000023 -0.000163 7 8 9 10 11 12 1 C -0.066755 -0.015832 -0.000119 0.000021 -0.008236 -0.003151 2 C 0.550048 -0.052239 0.004347 0.000947 -0.090913 -0.009216 3 C -0.015864 0.006840 0.000805 0.004311 0.290692 -0.025883 4 N -0.052290 -0.000252 0.004588 -0.056357 -0.099153 0.002790 5 C -0.028901 0.005127 -0.036860 0.375025 0.004204 -0.000081 6 C 0.501147 -0.044305 0.351173 -0.065624 0.000436 -0.000004 7 C 4.982341 0.339071 -0.041216 0.003687 0.004175 -0.000092 8 H 0.339071 0.635047 -0.005472 -0.000210 -0.000114 -0.000005 9 H -0.041216 -0.005472 0.600335 -0.001950 0.000014 -0.000000 10 H 0.003687 -0.000210 -0.001950 0.609301 -0.000115 0.000003 11 N 0.004175 -0.000114 0.000014 -0.000115 7.044245 0.314610 12 C -0.000092 -0.000005 -0.000000 0.000003 0.314610 4.984215 13 C 0.000004 0.000000 0.000000 -0.000000 -0.039512 0.365111 14 C 0.000004 -0.000000 -0.000000 -0.000001 -0.053793 -0.065153 15 C -0.000062 0.000003 -0.000001 -0.000061 0.307464 -0.086453 16 H 0.000013 -0.000000 -0.000000 0.000012 -0.048947 0.003030 17 H 0.000007 0.000000 -0.000000 -0.000014 -0.041880 0.004881 18 H -0.000000 0.000000 -0.000000 0.000000 0.003609 0.005480 19 H -0.000000 -0.000000 0.000000 0.000000 -0.000521 0.001852 20 O -0.000000 -0.000000 0.000000 -0.000000 -0.002130 -0.047603 21 H 0.000000 0.000000 0.000000 -0.000000 -0.000123 0.007656 22 H -0.000000 0.000000 -0.000000 0.000000 0.003101 -0.048183 23 H 0.000101 -0.000001 -0.000000 0.000001 -0.043583 0.360998 24 H -0.000026 0.000002 0.000000 -0.000000 -0.050680 0.356105 25 N -0.010935 0.016061 0.000000 -0.000000 0.000086 0.000093 26 H 0.001023 0.005720 0.000003 -0.000000 -0.000001 -0.000012 27 H 0.001985 0.003719 0.000004 -0.000000 -0.000010 -0.000000 28 H 0.002784 0.000364 0.000003 0.000000 0.010873 -0.003606 29 H -0.000573 0.000630 0.000002 -0.000000 -0.000115 0.003226 13 14 15 16 17 18 1 C 0.000205 -0.000023 -0.000083 0.000009 -0.000013 0.000000 2 C 0.000180 -0.000227 0.005887 0.000258 0.000053 0.000004 3 C 0.002977 0.005792 -0.031181 -0.003793 -0.002124 -0.000077 4 N -0.000231 0.001622 -0.006136 0.009857 0.003258 0.000007 5 C 0.000006 -0.000006 0.000399 -0.000431 0.000146 -0.000000 6 C -0.000000 0.000001 0.000041 -0.000004 -0.000012 -0.000000 7 C 0.000004 0.000004 -0.000062 0.000013 0.000007 -0.000000 8 H 0.000000 -0.000000 0.000003 -0.000000 0.000000 0.000000 9 H 0.000000 -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 10 H -0.000000 -0.000001 -0.000061 0.000012 -0.000014 0.000000 11 N -0.039512 -0.053793 0.307464 -0.048947 -0.041880 0.003609 12 C 0.365111 -0.065153 -0.086453 0.003030 0.004881 0.005480 13 C 4.811533 0.354128 -0.047095 -0.009749 0.005325 -0.030289 14 C 0.354128 5.220460 0.323692 -0.035275 -0.031170 0.363906 15 C -0.047095 0.323692 4.898694 0.371590 0.381365 -0.030568 16 H -0.009749 -0.035275 0.371590 0.584270 -0.045405 -0.002172 17 H 0.005325 -0.031170 0.381365 -0.045405 0.579490 0.000708 18 H -0.030289 0.363906 -0.030568 -0.002172 0.000708 0.583832 19 H -0.028841 0.339657 -0.026577 0.005387 -0.006701 -0.030565 20 O 0.228943 -0.052142 0.005939 0.007235 0.000119 -0.003543 21 H -0.024845 -0.003909 -0.001099 0.000389 -0.000031 0.005276 22 H 0.373745 -0.058263 0.007539 0.000052 -0.000089 -0.000708 23 H -0.027707 0.006828 0.002731 0.001157 -0.000277 -0.000134 24 H -0.027967 -0.002602 0.005749 -0.000490 0.000137 -0.000174 25 N -0.000003 0.000000 0.000001 0.000000 -0.000000 -0.000000 26 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 27 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 28 H 0.000019 0.000063 -0.000121 0.000025 -0.000062 0.000000 29 H 0.000122 -0.000003 -0.000007 -0.000005 0.000002 -0.000000 19 20 21 22 23 24 1 C -0.000005 -0.000000 0.000000 -0.000004 -0.000724 0.001662 2 C 0.000012 0.000031 0.000000 0.000012 0.003947 -0.000068 3 C -0.000201 -0.000051 0.000008 -0.000116 -0.000149 -0.000963 4 N -0.000034 -0.000044 0.000002 -0.000000 0.000604 -0.000182 5 C -0.000000 -0.000001 0.000000 -0.000000 -0.000047 0.000004 6 C -0.000000 0.000000 -0.000000 0.000000 -0.000037 0.000002 7 C -0.000000 -0.000000 0.000000 -0.000000 0.000101 -0.000026 8 H -0.000000 -0.000000 0.000000 0.000000 -0.000001 0.000002 9 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 H 0.000000 -0.000000 -0.000000 0.000000 0.000001 -0.000000 11 N -0.000521 -0.002130 -0.000123 0.003101 -0.043583 -0.050680 12 C 0.001852 -0.047603 0.007656 -0.048183 0.360998 0.356105 13 C -0.028841 0.228943 -0.024845 0.373745 -0.027707 -0.027967 14 C 0.339657 -0.052142 -0.003909 -0.058263 0.006828 -0.002602 15 C -0.026577 0.005939 -0.001099 0.007539 0.002731 0.005749 16 H 0.005387 0.007235 0.000389 0.000052 0.001157 -0.000490 17 H -0.006701 0.000119 -0.000031 -0.000089 -0.000277 0.000137 18 H -0.030565 -0.003543 0.005276 -0.000708 -0.000134 -0.000174 19 H 0.597771 0.003719 0.000009 -0.000780 -0.000047 0.000043 20 O 0.003719 8.286595 0.229483 -0.037672 0.001197 0.003116 21 H 0.000009 0.229483 0.400697 -0.002898 0.000085 -0.000341 22 H -0.000780 -0.037672 -0.002898 0.638791 0.001142 0.000507 23 H -0.000047 0.001197 0.000085 0.001142 0.572551 -0.047966 24 H 0.000043 0.003116 -0.000341 0.000507 -0.047966 0.617474 25 N 0.000000 0.000000 -0.000000 -0.000000 0.000062 -0.000027 26 H 0.000000 -0.000000 0.000000 -0.000000 0.000004 0.000006 27 H -0.000000 -0.000000 0.000000 0.000000 -0.000004 0.000004 28 H 0.000025 -0.000000 0.000000 -0.000020 0.001062 -0.002027 29 H -0.000002 -0.000006 0.000000 0.000013 -0.000662 0.001923 25 26 27 28 29 1 C 0.337532 -0.038696 -0.045671 0.373270 0.361943 2 C -0.060514 -0.003781 0.001109 -0.052802 -0.035611 3 C 0.003122 -0.000000 0.000412 -0.004738 -0.000849 4 N -0.000063 -0.000000 -0.000012 -0.000036 -0.000156 5 C -0.000028 -0.000002 -0.000012 -0.000004 0.000023 6 C 0.000704 0.000091 -0.000189 -0.000025 -0.000163 7 C -0.010935 0.001023 0.001985 0.002784 -0.000573 8 H 0.016061 0.005720 0.003719 0.000364 0.000630 9 H 0.000000 0.000003 0.000004 0.000003 0.000002 10 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 11 N 0.000086 -0.000001 -0.000010 0.010873 -0.000115 12 C 0.000093 -0.000012 -0.000000 -0.003606 0.003226 13 C -0.000003 0.000000 0.000000 0.000019 0.000122 14 C 0.000000 0.000000 -0.000000 0.000063 -0.000003 15 C 0.000001 0.000000 -0.000000 -0.000121 -0.000007 16 H 0.000000 -0.000000 -0.000000 0.000025 -0.000005 17 H -0.000000 0.000000 0.000000 -0.000062 0.000002 18 H -0.000000 0.000000 0.000000 0.000000 -0.000000 19 H 0.000000 0.000000 -0.000000 0.000025 -0.000002 20 O 0.000000 -0.000000 -0.000000 -0.000000 -0.000006 21 H -0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 0.000000 -0.000020 0.000013 23 H 0.000062 0.000004 -0.000004 0.001062 -0.000662 24 H -0.000027 0.000006 0.000004 -0.002027 0.001923 25 N 6.863706 0.317090 0.316449 -0.036806 -0.037864 26 H 0.317090 0.455509 -0.037772 0.006316 -0.006846 27 H 0.316449 -0.037772 0.458658 -0.005269 0.006979 28 H -0.036806 0.006316 -0.005269 0.585245 -0.040434 29 H -0.037864 -0.006846 0.006979 -0.040434 0.589783 Mulliken charges: 1 1 C -0.228258 2 C 0.122911 3 C 0.443332 4 N -0.510306 5 C 0.039188 6 C -0.152090 7 C -0.169678 8 H 0.105848 9 H 0.124348 10 H 0.131024 11 N -0.503683 12 C -0.120607 13 C 0.093939 14 C -0.313583 15 C -0.081650 16 H 0.162986 17 H 0.152287 18 H 0.135407 19 H 0.145798 20 O -0.623185 21 H 0.389640 22 H 0.123832 23 H 0.168869 24 H 0.146782 25 N -0.708667 26 H 0.301346 27 H 0.299619 28 H 0.165898 29 H 0.158653 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.096293 2 C 0.122911 3 C 0.443332 4 N -0.510306 5 C 0.170212 6 C -0.027743 7 C -0.063830 11 N -0.503683 12 C 0.195044 13 C 0.217772 14 C -0.032378 15 C 0.233623 20 O -0.233545 25 N -0.107702 Electronic spatial extent (au): = 3072.4453 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1709 Y= 0.4265 Z= -0.2201 Tot= 1.2654 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.1301 YY= -88.7720 ZZ= -85.5234 XY= -1.9886 XZ= 3.4676 YZ= 1.3329 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.0117 YY= -9.6301 ZZ= -6.3816 XY= -1.9886 XZ= 3.4676 YZ= 1.3329 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.8457 YYY= -29.5079 ZZZ= -3.2638 XYY= -15.4672 XXY= -6.9353 XXZ= 11.3139 XZZ= -0.4783 YZZ= 4.6621 YYZ= 11.3872 XYZ= 5.3896 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2169.9675 YYYY= -1208.4428 ZZZZ= -305.9924 XXXY= 60.2832 XXXZ= -54.9127 YYYX= -93.3761 YYYZ= 24.2399 ZZZX= -16.8025 ZZZY= -0.4767 XXYY= -614.2905 XXZZ= -482.6930 YYZZ= -232.2181 XXYZ= -5.9282 YYXZ= 18.1391 ZZXY= 23.9864 N-N= 9.143517857031D+02 E-N=-3.292470836794D+03 KE= 6.236468449321D+02 B after Tr= 0.002675 -0.005251 0.006365 Rot= 0.999999 -0.000587 0.000973 -0.000642 Ang= -0.15 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 N,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,7,A7,2,D6,0 H,5,B9,6,A8,7,D7,0 N,3,B10,2,A9,7,D8,0 C,11,B11,3,A10,2,D9,0 C,12,B12,11,A11,3,D10,0 C,13,B13,12,A12,11,D11,0 C,14,B14,13,A13,12,D12,0 H,15,B15,14,A14,13,D13,0 H,15,B16,14,A15,13,D14,0 H,14,B17,13,A16,12,D15,0 H,14,B18,13,A17,12,D16,0 O,13,B19,12,A18,11,D17,0 H,20,B20,13,A19,12,D18,0 H,13,B21,12,A20,11,D19,0 H,12,B22,11,A21,3,D20,0 H,12,B23,11,A22,3,D21,0 N,1,B24,2,A23,3,D22,0 H,25,B25,1,A24,2,D23,0 H,25,B26,1,A25,2,D24,0 H,1,B27,2,A26,3,D25,0 H,1,B28,2,A27,3,D26,0 Variables: B1=1.5297195 B2=1.42746926 B3=1.34362814 B4=1.33676562 B5=1.38803437 B6=1.39036023 B7=1.08696154 B8=1.08542276 B9=1.08952368 B10=1.39235573 B11=1.47864477 B12=1.53406884 B13=1.5350915 B14=1.52890407 B15=1.09635519 B16=1.09353997 B17=1.09596432 B18=1.09708512 B19=1.42777826 B20=0.97022318 B21=1.09985557 B22=1.09565288 B23=1.0959316 B24=1.4618712 B25=1.01813197 B26=1.01893653 B27=1.09778914 B28=1.09629731 A1=122.23912822 A2=122.24640495 A3=119.02222755 A4=123.48983715 A5=116.48250713 A6=118.99449888 A7=121.53134889 A8=120.81510636 A9=122.1102066 A10=122.19216528 A11=105.22396458 A12=102.92648289 A13=102.32643052 A14=111.07681445 A15=113.8546999 A16=112.66045696 A17=109.82941659 A18=106.98967338 A19=107.72666931 A20=111.32703703 A21=111.94060778 A22=111.57633814 A23=117.74005476 A24=110.66681135 A25=110.2795662 A26=107.70096919 A27=110.95856026 D1=168.8688832 D2=4.13106127 D3=0.71657032 D4=-5.63476239 D5=179.88385604 D6=179.5672875 D7=176.54572618 D8=177.80073084 D9=-45.16741503 D10=-146.41200879 D11=-23.64238887 D12=38.7586091 D13=79.69997146 D14=-158.54592548 D15=160.43327859 D16=-79.09471706 D17=94.42032228 D18=-172.44097662 D19=-144.89343374 D20=-27.57226887 D21=94.2171586 D22=-161.72273619 D23=-65.55327312 D24=51.98671724 D25=-40.0053788 D26=75.20148694 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C10H15N3O1\BESSELMAN\03-Sep- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C10H15ON3 1-[3-( aminomethyl)-2-pyridinyl]-3-Pyrrolidinol\\0,1\C,0.0067882742,-0.024674 155,0.0004542847\C,0.0082657222,0.0010041875,1.5299575298\C,1.21635112 12,0.003404003,2.2903471659\N,1.2310889248,0.2449018389,3.612012089\C, 0.0702690863,0.409043546,4.2542714705\C,-1.1675909672,0.3297953459,3.6 313255486\C,-1.1752002684,0.1424098106,2.2458585568\H,-2.1193278639,0. 147951934,1.7072698838\H,-2.0887266885,0.4475536568,4.1932726405\H,0.1 456972524,0.6101216359,5.3224194212\N,2.4638481773,-0.1752083822,1.698 314064\C,2.7133665603,-1.2260580112,0.6884398265\C,4.163479798,-1.6702 636755,0.9191346925\C,4.790409016,-0.450975833,1.6096437965\C,3.663702 2289,0.0176187476,2.5307836331\H,3.6182158027,-0.5930290428,3.44019826 01\H,3.7492468927,1.0638513861,2.837229463\H,5.7109801463,-0.698857112 7,2.1502374039\H,5.0309554336,0.3164599499,0.8634698853\O,4.1193599322 ,-2.8069734911,1.7819759306\H,5.0314132545,-3.0234881176,2.032202168\H ,4.6585841395,-1.9276488035,-0.0286558265\H,2.0436509025,-2.0837591151 ,0.8160524946\H,2.5950537927,-0.8415599205,-0.3309861746\N,-1.21892081 85,0.3801700365,-0.6856986098\H,-1.9726390746,-0.2763964223,-0.4922509 586\H,-1.5316446159,1.2877400234,-0.3440083938\H,0.8132856104,0.635027 1948,-0.3452293564\H,0.2593938529,-1.0231365798,-0.3752197717\\Version =ES64L-G16RevC.01\State=1-A\HF=-629.5458077\RMSD=8.282e-09\RMSF=2.935e -06\Dipole=0.4435003,-0.0868302,-0.2088984\Quadrupole=11.3825949,-4.27 99679,-7.102627,-2.9357181,-2.8236298,1.3422732\PG=C01 [X(C10H15N3O1)] \\@ The archive entry for this job was punched. ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Job cpu time: 0 days 1 hours 11 minutes 58.1 seconds. Elapsed time: 0 days 0 hours 6 minutes 2.9 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 3 19:17:21 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/514816/Gau-11505.chk" -------------------------------------------------------- C10H15ON3 1-[3-(aminomethyl)-2-pyridinyl]-3-Pyrrolidinol -------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0067882742,-0.024674155,0.0004542847 C,0,0.0082657222,0.0010041875,1.5299575298 C,0,1.2163511212,0.003404003,2.2903471659 N,0,1.2310889248,0.2449018389,3.612012089 C,0,0.0702690863,0.409043546,4.2542714705 C,0,-1.1675909672,0.3297953459,3.6313255486 C,0,-1.1752002684,0.1424098106,2.2458585568 H,0,-2.1193278639,0.147951934,1.7072698838 H,0,-2.0887266885,0.4475536568,4.1932726405 H,0,0.1456972524,0.6101216359,5.3224194212 N,0,2.4638481773,-0.1752083822,1.698314064 C,0,2.7133665603,-1.2260580112,0.6884398265 C,0,4.163479798,-1.6702636755,0.9191346925 C,0,4.790409016,-0.450975833,1.6096437965 C,0,3.6637022289,0.0176187476,2.5307836331 H,0,3.6182158027,-0.5930290428,3.4401982601 H,0,3.7492468927,1.0638513861,2.837229463 H,0,5.7109801463,-0.6988571127,2.1502374039 H,0,5.0309554336,0.3164599499,0.8634698853 O,0,4.1193599322,-2.8069734911,1.7819759306 H,0,5.0314132545,-3.0234881176,2.032202168 H,0,4.6585841395,-1.9276488035,-0.0286558265 H,0,2.0436509025,-2.0837591151,0.8160524946 H,0,2.5950537927,-0.8415599205,-0.3309861746 N,0,-1.2189208185,0.3801700365,-0.6856986098 H,0,-1.9726390746,-0.2763964223,-0.4922509586 H,0,-1.5316446159,1.2877400234,-0.3440083938 H,0,0.8132856104,0.6350271948,-0.3452293564 H,0,0.2593938529,-1.0231365798,-0.3752197717 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5297 calculate D2E/DX2 analytically ! ! R2 R(1,25) 1.4619 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.0978 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.0963 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4275 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3904 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.3924 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3368 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.388 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3981 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.0854 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.087 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.4786 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.473 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.5341 calculate D2E/DX2 analytically ! ! R18 R(12,23) 1.0957 calculate D2E/DX2 analytically ! ! R19 R(12,24) 1.0959 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.5351 calculate D2E/DX2 analytically ! ! R21 R(13,20) 1.4278 calculate D2E/DX2 analytically ! ! R22 R(13,22) 1.0999 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.5289 calculate D2E/DX2 analytically ! ! R24 R(14,18) 1.096 calculate D2E/DX2 analytically ! ! R25 R(14,19) 1.0971 calculate D2E/DX2 analytically ! ! R26 R(15,16) 1.0964 calculate D2E/DX2 analytically ! ! R27 R(15,17) 1.0935 calculate D2E/DX2 analytically ! ! R28 R(20,21) 0.9702 calculate D2E/DX2 analytically ! ! R29 R(25,26) 1.0181 calculate D2E/DX2 analytically ! ! R30 R(25,27) 1.0189 calculate D2E/DX2 analytically ! ! A1 A(2,1,25) 117.7401 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 107.701 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 110.9586 calculate D2E/DX2 analytically ! ! A4 A(25,1,28) 107.563 calculate D2E/DX2 analytically ! ! A5 A(25,1,29) 106.5334 calculate D2E/DX2 analytically ! ! A6 A(28,1,29) 105.6717 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2391 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.0453 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 116.4825 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.2464 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 122.1102 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 115.5616 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.0222 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 123.4898 calculate D2E/DX2 analytically ! ! A15 A(4,5,10) 115.6946 calculate D2E/DX2 analytically ! ! A16 A(6,5,10) 120.8151 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 117.2096 calculate D2E/DX2 analytically ! ! A18 A(5,6,9) 121.2169 calculate D2E/DX2 analytically ! ! A19 A(7,6,9) 121.5313 calculate D2E/DX2 analytically ! ! A20 A(2,7,6) 121.2819 calculate D2E/DX2 analytically ! ! A21 A(2,7,8) 118.9945 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.6741 calculate D2E/DX2 analytically ! ! A23 A(3,11,12) 122.1922 calculate D2E/DX2 analytically ! ! A24 A(3,11,15) 118.2103 calculate D2E/DX2 analytically ! ! A25 A(12,11,15) 109.9715 calculate D2E/DX2 analytically ! ! A26 A(11,12,13) 105.224 calculate D2E/DX2 analytically ! ! A27 A(11,12,23) 111.9406 calculate D2E/DX2 analytically ! ! A28 A(11,12,24) 111.5763 calculate D2E/DX2 analytically ! ! A29 A(13,12,23) 109.4878 calculate D2E/DX2 analytically ! ! A30 A(13,12,24) 110.0915 calculate D2E/DX2 analytically ! ! A31 A(23,12,24) 108.4815 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 102.9265 calculate D2E/DX2 analytically ! ! A33 A(12,13,20) 106.9897 calculate D2E/DX2 analytically ! ! A34 A(12,13,22) 111.327 calculate D2E/DX2 analytically ! ! A35 A(14,13,20) 111.9094 calculate D2E/DX2 analytically ! ! A36 A(14,13,22) 112.9332 calculate D2E/DX2 analytically ! ! A37 A(20,13,22) 110.3877 calculate D2E/DX2 analytically ! ! A38 A(13,14,15) 102.3264 calculate D2E/DX2 analytically ! ! A39 A(13,14,18) 112.6605 calculate D2E/DX2 analytically ! ! A40 A(13,14,19) 109.8294 calculate D2E/DX2 analytically ! ! A41 A(15,14,18) 113.0256 calculate D2E/DX2 analytically ! ! A42 A(15,14,19) 110.9135 calculate D2E/DX2 analytically ! ! A43 A(18,14,19) 108.031 calculate D2E/DX2 analytically ! ! A44 A(11,15,14) 102.6891 calculate D2E/DX2 analytically ! ! A45 A(11,15,16) 111.2274 calculate D2E/DX2 analytically ! ! A46 A(11,15,17) 110.3242 calculate D2E/DX2 analytically ! ! A47 A(14,15,16) 111.0768 calculate D2E/DX2 analytically ! ! A48 A(14,15,17) 113.8547 calculate D2E/DX2 analytically ! ! A49 A(16,15,17) 107.6788 calculate D2E/DX2 analytically ! ! A50 A(13,20,21) 107.7267 calculate D2E/DX2 analytically ! ! A51 A(1,25,26) 110.6668 calculate D2E/DX2 analytically ! ! A52 A(1,25,27) 110.2796 calculate D2E/DX2 analytically ! ! A53 A(26,25,27) 106.4674 calculate D2E/DX2 analytically ! ! D1 D(25,1,2,3) -161.7227 calculate D2E/DX2 analytically ! ! D2 D(25,1,2,7) 12.5343 calculate D2E/DX2 analytically ! ! D3 D(28,1,2,3) -40.0054 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,7) 134.2517 calculate D2E/DX2 analytically ! ! D5 D(29,1,2,3) 75.2015 calculate D2E/DX2 analytically ! ! D6 D(29,1,2,7) -110.5414 calculate D2E/DX2 analytically ! ! D7 D(2,1,25,26) -65.5533 calculate D2E/DX2 analytically ! ! D8 D(2,1,25,27) 51.9867 calculate D2E/DX2 analytically ! ! D9 D(28,1,25,26) 172.6585 calculate D2E/DX2 analytically ! ! D10 D(28,1,25,27) -69.8015 calculate D2E/DX2 analytically ! ! D11 D(29,1,25,26) 59.7346 calculate D2E/DX2 analytically ! ! D12 D(29,1,25,27) 177.2746 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 168.8689 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,11) -7.6956 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,4) -5.6348 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,11) 177.8007 calculate D2E/DX2 analytically ! ! D17 D(1,2,7,6) -172.12 calculate D2E/DX2 analytically ! ! D18 D(1,2,7,8) 5.3099 calculate D2E/DX2 analytically ! ! D19 D(3,2,7,6) 2.454 calculate D2E/DX2 analytically ! ! D20 D(3,2,7,8) 179.8839 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) 4.1311 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,5) -179.0944 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,12) -45.1674 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,15) 172.1105 calculate D2E/DX2 analytically ! ! D25 D(4,3,11,12) 138.0532 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,15) -4.6688 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 0.7166 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,10) -179.5154 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,7) -3.6977 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,9) 178.6276 calculate D2E/DX2 analytically ! ! D31 D(10,5,6,7) 176.5457 calculate D2E/DX2 analytically ! ! D32 D(10,5,6,9) -1.1289 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,2) 1.9004 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,8) -175.5122 calculate D2E/DX2 analytically ! ! D35 D(9,6,7,2) 179.5673 calculate D2E/DX2 analytically ! ! D36 D(9,6,7,8) 2.1546 calculate D2E/DX2 analytically ! ! D37 D(3,11,12,13) -146.412 calculate D2E/DX2 analytically ! ! D38 D(3,11,12,23) -27.5723 calculate D2E/DX2 analytically ! ! D39 D(3,11,12,24) 94.2172 calculate D2E/DX2 analytically ! ! D40 D(15,11,12,13) -1.0152 calculate D2E/DX2 analytically ! ! D41 D(15,11,12,23) 117.8245 calculate D2E/DX2 analytically ! ! D42 D(15,11,12,24) -120.386 calculate D2E/DX2 analytically ! ! D43 D(3,11,15,14) 172.2912 calculate D2E/DX2 analytically ! ! D44 D(3,11,15,16) 53.4155 calculate D2E/DX2 analytically ! ! D45 D(3,11,15,17) -66.0094 calculate D2E/DX2 analytically ! ! D46 D(12,11,15,14) 25.3408 calculate D2E/DX2 analytically ! ! D47 D(12,11,15,16) -93.5349 calculate D2E/DX2 analytically ! ! D48 D(12,11,15,17) 147.0402 calculate D2E/DX2 analytically ! ! D49 D(11,12,13,14) -23.6424 calculate D2E/DX2 analytically ! ! D50 D(11,12,13,20) 94.4203 calculate D2E/DX2 analytically ! ! D51 D(11,12,13,22) -144.8934 calculate D2E/DX2 analytically ! ! D52 D(23,12,13,14) -144.1114 calculate D2E/DX2 analytically ! ! D53 D(23,12,13,20) -26.0487 calculate D2E/DX2 analytically ! ! D54 D(23,12,13,22) 94.6376 calculate D2E/DX2 analytically ! ! D55 D(24,12,13,14) 96.7126 calculate D2E/DX2 analytically ! ! D56 D(24,12,13,20) -145.2247 calculate D2E/DX2 analytically ! ! D57 D(24,12,13,22) -24.5385 calculate D2E/DX2 analytically ! ! D58 D(12,13,14,15) 38.7586 calculate D2E/DX2 analytically ! ! D59 D(12,13,14,18) 160.4333 calculate D2E/DX2 analytically ! ! D60 D(12,13,14,19) -79.0947 calculate D2E/DX2 analytically ! ! D61 D(20,13,14,15) -75.7887 calculate D2E/DX2 analytically ! ! D62 D(20,13,14,18) 45.886 calculate D2E/DX2 analytically ! ! D63 D(20,13,14,19) 166.358 calculate D2E/DX2 analytically ! ! D64 D(22,13,14,15) 158.9096 calculate D2E/DX2 analytically ! ! D65 D(22,13,14,18) -79.4157 calculate D2E/DX2 analytically ! ! D66 D(22,13,14,19) 41.0563 calculate D2E/DX2 analytically ! ! D67 D(12,13,20,21) -172.441 calculate D2E/DX2 analytically ! ! D68 D(14,13,20,21) -60.4167 calculate D2E/DX2 analytically ! ! D69 D(22,13,20,21) 66.2768 calculate D2E/DX2 analytically ! ! D70 D(13,14,15,11) -39.2812 calculate D2E/DX2 analytically ! ! D71 D(13,14,15,16) 79.7 calculate D2E/DX2 analytically ! ! D72 D(13,14,15,17) -158.5459 calculate D2E/DX2 analytically ! ! D73 D(18,14,15,11) -160.7053 calculate D2E/DX2 analytically ! ! D74 D(18,14,15,16) -41.7242 calculate D2E/DX2 analytically ! ! D75 D(18,14,15,17) 80.0299 calculate D2E/DX2 analytically ! ! D76 D(19,14,15,11) 77.7977 calculate D2E/DX2 analytically ! ! D77 D(19,14,15,16) -163.2211 calculate D2E/DX2 analytically ! ! D78 D(19,14,15,17) -41.467 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006788 -0.024674 0.000454 2 6 0 0.008266 0.001004 1.529958 3 6 0 1.216351 0.003404 2.290347 4 7 0 1.231089 0.244902 3.612012 5 6 0 0.070269 0.409044 4.254271 6 6 0 -1.167591 0.329795 3.631326 7 6 0 -1.175200 0.142410 2.245859 8 1 0 -2.119328 0.147952 1.707270 9 1 0 -2.088727 0.447554 4.193273 10 1 0 0.145697 0.610122 5.322419 11 7 0 2.463848 -0.175208 1.698314 12 6 0 2.713367 -1.226058 0.688440 13 6 0 4.163480 -1.670264 0.919135 14 6 0 4.790409 -0.450976 1.609644 15 6 0 3.663702 0.017619 2.530784 16 1 0 3.618216 -0.593029 3.440198 17 1 0 3.749247 1.063851 2.837229 18 1 0 5.710980 -0.698857 2.150237 19 1 0 5.030955 0.316460 0.863470 20 8 0 4.119360 -2.806973 1.781976 21 1 0 5.031413 -3.023488 2.032202 22 1 0 4.658584 -1.927649 -0.028656 23 1 0 2.043651 -2.083759 0.816052 24 1 0 2.595054 -0.841560 -0.330986 25 7 0 -1.218921 0.380170 -0.685699 26 1 0 -1.972639 -0.276396 -0.492251 27 1 0 -1.531645 1.287740 -0.344008 28 1 0 0.813286 0.635027 -0.345229 29 1 0 0.259394 -1.023137 -0.375220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529719 0.000000 3 C 2.589873 1.427469 0.000000 4 N 3.822948 2.426877 1.343628 0.000000 5 C 4.276342 2.755400 2.309772 1.336766 0.000000 6 C 3.832498 2.430327 2.754621 2.400259 1.388034 7 C 2.543001 1.390360 2.396001 2.768954 2.378237 8 H 2.731920 2.140021 3.389340 3.855222 3.368935 9 H 4.711041 3.419069 3.839523 3.376404 2.160201 10 H 5.361490 3.843524 3.272288 2.058386 1.089524 11 N 2.990407 2.467647 1.392356 2.314828 3.550139 12 C 3.040101 3.087297 2.513710 3.592791 4.730188 13 C 4.563992 4.520182 3.656085 4.417959 5.674595 14 C 5.065003 4.804116 3.666566 4.142763 5.478450 15 C 4.447176 3.790006 2.459174 2.671763 4.004546 16 H 5.019689 4.127182 2.728891 2.535749 3.775552 17 H 4.820599 4.102870 2.799855 2.759001 3.996456 18 H 6.133017 5.778884 4.551318 4.805923 6.121440 19 H 5.109151 5.076527 4.084751 4.690265 6.009535 20 O 5.275249 4.984912 4.072361 4.583130 5.731505 21 H 6.194170 5.884880 4.876824 5.255534 6.429060 22 H 5.026069 5.270146 4.577740 5.451804 6.697480 23 H 3.008960 2.999782 2.685930 3.728312 4.682910 24 H 2.734278 3.296134 3.079963 4.311384 5.381741 25 N 1.461871 2.561032 3.863852 4.948855 5.105502 26 H 2.055299 2.844339 4.241556 5.232648 5.212751 27 H 2.051307 2.745680 4.017565 4.936629 4.947971 28 H 1.097789 2.136906 2.740013 3.998314 4.664606 29 H 1.096297 2.177528 3.012441 4.295362 4.849649 6 7 8 9 10 6 C 0.000000 7 C 1.398102 0.000000 8 H 2.154266 1.086962 0.000000 9 H 1.085423 2.172571 2.504178 0.000000 10 H 2.159423 3.380644 4.291066 2.508795 0.000000 11 N 4.144745 3.693692 4.594564 5.228632 4.373180 12 C 5.113031 4.406723 5.126485 6.176158 5.606982 13 C 6.306864 5.792019 6.587924 7.368529 6.382135 14 C 6.339918 6.028712 6.936333 7.403040 6.040197 15 C 4.964881 4.848890 5.842825 6.003262 4.529972 16 H 4.877713 4.994412 6.039164 5.849712 4.129009 17 H 5.034354 5.044696 6.046143 6.024999 4.400865 18 H 7.111012 6.938037 7.888411 8.143935 6.538237 19 H 6.788459 6.360634 7.201871 7.860957 6.620741 20 O 6.419600 6.078356 6.903506 7.412600 6.324656 21 H 7.226988 6.970697 7.829222 8.210649 6.920901 22 H 7.241259 6.594816 7.298058 8.306171 7.445833 23 H 4.905414 4.166674 4.806786 5.906751 5.582702 24 H 5.588335 4.671524 5.230585 6.638413 6.329907 25 N 4.317623 2.941508 2.567286 4.956356 6.165431 26 H 4.244933 2.882456 2.244879 4.742543 6.251692 27 H 4.105298 2.854163 2.419138 4.647921 5.948197 28 H 4.453092 3.303102 3.612508 5.390253 5.706885 29 H 4.463084 3.207275 3.371428 5.343007 5.928200 11 12 13 14 15 11 N 0.000000 12 C 1.478645 0.000000 13 C 2.393963 1.534069 0.000000 14 C 2.344525 2.400724 1.535091 0.000000 15 C 1.473037 2.417457 2.386658 1.528904 0.000000 16 H 2.131032 2.965072 2.795265 2.178336 1.096355 17 H 2.117699 3.306664 3.365421 2.210359 1.093540 18 H 3.319986 3.376460 2.203180 1.095964 2.202158 19 H 2.743855 2.789483 2.168567 1.097085 2.176838 20 O 3.110290 2.381582 1.427778 2.455755 2.957475 21 H 3.849230 3.226421 1.955363 2.618102 3.371579 22 H 3.297020 2.188682 1.099856 2.209517 3.365202 23 H 2.144182 1.095653 2.162239 3.292484 3.159218 24 H 2.139930 1.095932 2.170141 2.956042 3.173314 25 N 4.422075 4.464427 5.979131 6.486250 5.858089 26 H 4.948862 4.924890 6.448785 7.084297 6.402619 27 H 4.719668 5.040362 6.540624 6.841656 6.072007 28 H 2.748983 2.853492 4.258730 4.562723 4.096037 29 H 3.142951 2.682262 4.163654 4.979674 4.595361 16 17 18 19 20 16 H 0.000000 17 H 1.768048 0.000000 18 H 2.460663 2.725343 0.000000 19 H 3.076123 2.469230 1.774563 0.000000 20 O 2.811120 4.029123 2.667026 3.380902 0.000000 21 H 3.144314 4.358711 2.424800 3.538529 0.970223 22 H 3.859602 4.241375 2.713861 2.443476 2.083833 23 H 3.404067 4.111164 4.140931 3.832400 2.400961 24 H 3.915413 3.873028 3.985703 2.949805 3.263582 25 N 6.431799 6.128714 7.565075 6.439327 6.689136 26 H 6.842666 6.754383 8.136290 7.158198 6.977706 27 H 6.661725 6.169134 7.913498 6.743079 7.295227 28 H 4.868800 4.351069 5.656325 4.398997 5.225179 29 H 5.101381 5.182125 6.016883 5.108490 4.768113 21 22 23 24 25 21 H 0.000000 22 H 2.363684 0.000000 23 H 3.359886 2.752413 0.000000 24 H 4.035011 2.351415 1.778427 0.000000 25 N 7.618304 6.348448 4.355523 4.020553 0.000000 26 H 7.935750 6.849429 4.594432 4.605348 1.018132 27 H 8.204072 6.982629 5.049305 4.643676 1.018937 28 H 6.068733 4.631830 3.202214 2.314133 2.076231 29 H 5.706948 4.504567 2.393245 2.343125 2.061815 26 27 28 29 26 H 0.000000 27 H 1.631862 0.000000 28 H 2.934908 2.434078 0.000000 29 H 2.356542 2.923858 1.748486 0.000000 Stoichiometry C10H15N3O Framework group C1[X(C10H15N3O)] Deg. of freedom 81 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 1.468389 1.885217 -0.175360 2 6 0 1.572236 0.376919 0.057653 3 6 0 0.476836 -0.507323 -0.178741 4 7 0 0.622650 -1.842988 -0.187362 5 6 0 1.814670 -2.367202 0.114682 6 6 0 2.922891 -1.604012 0.455311 7 6 0 2.783253 -0.213991 0.400238 8 1 0 3.645181 0.421257 0.587390 9 1 0 3.868187 -2.069678 0.715527 10 1 0 1.874195 -3.454640 0.083129 11 7 0 -0.798647 -0.040236 -0.484726 12 6 0 -1.429013 1.072696 0.257173 13 6 0 -2.927524 0.745005 0.278388 14 6 0 -3.094881 -0.176058 -0.938223 15 6 0 -1.821902 -1.021207 -0.885329 16 1 0 -1.912682 -1.824866 -0.145136 17 1 0 -1.555102 -1.479251 -1.841803 18 1 0 -4.010426 -0.776583 -0.890413 19 1 0 -3.129308 0.423052 -1.856633 20 8 0 -3.187666 0.060907 1.504311 21 1 0 -4.103747 -0.257440 1.476322 22 1 0 -3.537563 1.657765 0.212034 23 1 0 -1.055651 1.143016 1.284845 24 1 0 -1.261028 2.034771 -0.240080 25 7 0 2.713019 2.641208 -0.303591 26 1 0 3.233271 2.627964 0.571483 27 1 0 3.315834 2.212788 -1.004520 28 1 0 0.889448 2.041832 -1.094839 29 1 0 0.891840 2.366599 0.623219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0955897 0.4772726 0.3736047 Standard basis: 6-31G(d) (6D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 240 symmetry adapted basis functions of A symmetry. 240 basis functions, 452 primitive gaussians, 240 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 914.3517857031 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 240 RedAO= T EigKep= 6.96D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Initial guess from the checkpoint file: "/scratch/webmo-13362/514816/Gau-11505.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -629.545807732 A.U. after 1 cycles NFock= 1 Conv=0.44D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 240 NBasis= 240 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 240 NOA= 52 NOB= 52 NVA= 188 NVB= 188 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111 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=431059395. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.09D-14 1.11D-09 XBig12= 1.56D+02 8.07D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.09D-14 1.11D-09 XBig12= 2.85D+01 1.19D+00. 87 vectors produced by pass 2 Test12= 1.09D-14 1.11D-09 XBig12= 1.99D-01 6.28D-02. 87 vectors produced by pass 3 Test12= 1.09D-14 1.11D-09 XBig12= 5.50D-04 2.48D-03. 87 vectors produced by pass 4 Test12= 1.09D-14 1.11D-09 XBig12= 6.82D-07 8.36D-05. 59 vectors produced by pass 5 Test12= 1.09D-14 1.11D-09 XBig12= 5.59D-10 2.02D-06. 6 vectors produced by pass 6 Test12= 1.09D-14 1.11D-09 XBig12= 4.46D-13 5.16D-08. 2 vectors produced by pass 7 Test12= 1.09D-14 1.11D-09 XBig12= 2.92D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 7.48D-15 Solved reduced A of dimension 502 with 90 vectors. Isotropic polarizability for W= 0.000000 126.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14829 -14.34001 -14.31585 -14.30916 -10.24504 Alpha occ. eigenvalues -- -10.24295 -10.21551 -10.21228 -10.20751 -10.20369 Alpha occ. eigenvalues -- -10.19232 -10.18893 -10.18878 -10.17763 -1.02367 Alpha occ. eigenvalues -- -0.95913 -0.90248 -0.88346 -0.78869 -0.78755 Alpha occ. eigenvalues -- -0.73279 -0.72964 -0.66945 -0.63228 -0.60221 Alpha occ. eigenvalues -- -0.58339 -0.57402 -0.52701 -0.51931 -0.49682 Alpha occ. eigenvalues -- -0.48434 -0.47404 -0.46973 -0.43846 -0.42642 Alpha occ. eigenvalues -- -0.42056 -0.40916 -0.40149 -0.39116 -0.38890 Alpha occ. eigenvalues -- -0.37692 -0.36484 -0.36017 -0.35729 -0.35310 Alpha occ. eigenvalues -- -0.32469 -0.28129 -0.27264 -0.26138 -0.25053 Alpha occ. eigenvalues -- -0.23179 -0.19512 Alpha virt. eigenvalues -- -0.00402 0.01040 0.06560 0.07992 0.10151 Alpha virt. eigenvalues -- 0.11391 0.12156 0.13453 0.13624 0.14890 Alpha virt. eigenvalues -- 0.15555 0.15738 0.16780 0.17497 0.17672 Alpha virt. eigenvalues -- 0.18472 0.19449 0.19599 0.20607 0.21858 Alpha virt. eigenvalues -- 0.22654 0.24080 0.24197 0.25776 0.27809 Alpha virt. eigenvalues -- 0.29064 0.30771 0.31928 0.37316 0.38555 Alpha virt. eigenvalues -- 0.39128 0.46550 0.47652 0.51757 0.52865 Alpha virt. eigenvalues -- 0.53867 0.54802 0.56785 0.56945 0.57194 Alpha virt. eigenvalues -- 0.57457 0.58153 0.60314 0.61150 0.62174 Alpha virt. eigenvalues -- 0.62709 0.63739 0.64407 0.65246 0.65576 Alpha virt. eigenvalues -- 0.66621 0.68258 0.69390 0.70486 0.72115 Alpha virt. eigenvalues -- 0.73783 0.74359 0.74619 0.80148 0.80878 Alpha virt. eigenvalues -- 0.82199 0.83070 0.83574 0.84222 0.85147 Alpha virt. eigenvalues -- 0.85414 0.86324 0.86827 0.87738 0.89634 Alpha virt. eigenvalues -- 0.90257 0.91229 0.91923 0.92237 0.93075 Alpha virt. eigenvalues -- 0.93511 0.95910 0.97789 0.98514 0.99180 Alpha virt. eigenvalues -- 1.00458 1.01854 1.03116 1.05203 1.06114 Alpha virt. eigenvalues -- 1.08508 1.09559 1.13213 1.15614 1.16154 Alpha virt. eigenvalues -- 1.19669 1.23721 1.25511 1.28278 1.31014 Alpha virt. eigenvalues -- 1.34470 1.36303 1.40138 1.41535 1.43768 Alpha virt. eigenvalues -- 1.45339 1.46537 1.50001 1.50458 1.53044 Alpha virt. eigenvalues -- 1.55865 1.59157 1.62094 1.62316 1.65089 Alpha virt. eigenvalues -- 1.69070 1.71524 1.72923 1.75379 1.77051 Alpha virt. eigenvalues -- 1.78383 1.80291 1.82413 1.84210 1.85822 Alpha virt. eigenvalues -- 1.87551 1.88762 1.91404 1.92120 1.94721 Alpha virt. eigenvalues -- 1.95479 2.00727 2.01412 2.02848 2.06225 Alpha virt. eigenvalues -- 2.06942 2.08057 2.10901 2.11496 2.13002 Alpha virt. eigenvalues -- 2.16001 2.17678 2.18925 2.20485 2.21323 Alpha virt. eigenvalues -- 2.21747 2.24461 2.25946 2.28504 2.31177 Alpha virt. eigenvalues -- 2.32398 2.35066 2.37325 2.38142 2.38835 Alpha virt. eigenvalues -- 2.40591 2.44706 2.47346 2.48541 2.54072 Alpha virt. eigenvalues -- 2.57008 2.57591 2.60245 2.62606 2.66717 Alpha virt. eigenvalues -- 2.67461 2.68719 2.70691 2.72777 2.75138 Alpha virt. eigenvalues -- 2.77705 2.80544 2.82797 2.88978 2.90256 Alpha virt. eigenvalues -- 2.97966 2.98975 3.23978 3.42495 3.77929 Alpha virt. eigenvalues -- 3.80213 4.09005 4.10141 4.15613 4.22747 Alpha virt. eigenvalues -- 4.25317 4.27948 4.34576 4.40069 4.43819 Alpha virt. eigenvalues -- 4.55312 4.61356 4.68559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.052328 0.309187 -0.041227 0.005175 0.000106 0.007359 2 C 0.309187 4.965200 0.444999 -0.041394 -0.038209 -0.024157 3 C -0.041227 0.444999 4.585907 0.431436 -0.052445 -0.040972 4 N 0.005175 -0.041394 0.431436 6.867906 0.465491 -0.026088 5 C 0.000106 -0.038209 -0.052445 0.465491 4.760934 0.506375 6 C 0.007359 -0.024157 -0.040972 -0.026088 0.506375 4.986339 7 C -0.066755 0.550048 -0.015863 -0.052290 -0.028901 0.501147 8 H -0.015832 -0.052239 0.006840 -0.000252 0.005127 -0.044305 9 H -0.000119 0.004347 0.000805 0.004588 -0.036860 0.351173 10 H 0.000021 0.000947 0.004311 -0.056357 0.375025 -0.065624 11 N -0.008236 -0.090913 0.290691 -0.099153 0.004204 0.000436 12 C -0.003151 -0.009216 -0.025883 0.002790 -0.000081 -0.000004 13 C 0.000205 0.000180 0.002977 -0.000231 0.000006 -0.000000 14 C -0.000023 -0.000227 0.005792 0.001622 -0.000006 0.000001 15 C -0.000083 0.005887 -0.031181 -0.006136 0.000399 0.000041 16 H 0.000009 0.000258 -0.003793 0.009857 -0.000431 -0.000004 17 H -0.000013 0.000053 -0.002124 0.003258 0.000146 -0.000012 18 H 0.000000 0.000004 -0.000077 0.000007 -0.000000 -0.000000 19 H -0.000005 0.000012 -0.000201 -0.000034 -0.000000 -0.000000 20 O -0.000000 0.000031 -0.000051 -0.000044 -0.000001 0.000000 21 H 0.000000 0.000000 0.000008 0.000002 0.000000 -0.000000 22 H -0.000004 0.000012 -0.000116 -0.000000 -0.000000 0.000000 23 H -0.000724 0.003947 -0.000149 0.000604 -0.000047 -0.000037 24 H 0.001662 -0.000068 -0.000963 -0.000182 0.000004 0.000002 25 N 0.337532 -0.060514 0.003122 -0.000063 -0.000028 0.000704 26 H -0.038696 -0.003781 -0.000000 -0.000000 -0.000002 0.000091 27 H -0.045671 0.001109 0.000412 -0.000012 -0.000012 -0.000189 28 H 0.373270 -0.052802 -0.004738 -0.000036 -0.000004 -0.000025 29 H 0.361943 -0.035611 -0.000849 -0.000156 0.000023 -0.000163 7 8 9 10 11 12 1 C -0.066755 -0.015832 -0.000119 0.000021 -0.008236 -0.003151 2 C 0.550048 -0.052239 0.004347 0.000947 -0.090913 -0.009216 3 C -0.015863 0.006840 0.000805 0.004311 0.290691 -0.025883 4 N -0.052290 -0.000252 0.004588 -0.056357 -0.099153 0.002790 5 C -0.028901 0.005127 -0.036860 0.375025 0.004204 -0.000081 6 C 0.501147 -0.044305 0.351173 -0.065624 0.000436 -0.000004 7 C 4.982341 0.339071 -0.041216 0.003687 0.004175 -0.000092 8 H 0.339071 0.635047 -0.005472 -0.000210 -0.000114 -0.000005 9 H -0.041216 -0.005472 0.600335 -0.001950 0.000014 -0.000000 10 H 0.003687 -0.000210 -0.001950 0.609301 -0.000115 0.000003 11 N 0.004175 -0.000114 0.000014 -0.000115 7.044246 0.314610 12 C -0.000092 -0.000005 -0.000000 0.000003 0.314610 4.984215 13 C 0.000004 0.000000 0.000000 -0.000000 -0.039512 0.365111 14 C 0.000004 -0.000000 -0.000000 -0.000001 -0.053793 -0.065153 15 C -0.000062 0.000003 -0.000001 -0.000061 0.307464 -0.086453 16 H 0.000013 -0.000000 -0.000000 0.000012 -0.048947 0.003030 17 H 0.000007 0.000000 -0.000000 -0.000014 -0.041880 0.004881 18 H -0.000000 0.000000 -0.000000 0.000000 0.003609 0.005480 19 H -0.000000 -0.000000 0.000000 0.000000 -0.000521 0.001852 20 O -0.000000 -0.000000 0.000000 -0.000000 -0.002130 -0.047603 21 H 0.000000 0.000000 0.000000 -0.000000 -0.000123 0.007656 22 H -0.000000 0.000000 -0.000000 0.000000 0.003101 -0.048183 23 H 0.000101 -0.000001 -0.000000 0.000001 -0.043583 0.360998 24 H -0.000026 0.000002 0.000000 -0.000000 -0.050680 0.356105 25 N -0.010935 0.016061 0.000000 -0.000000 0.000086 0.000093 26 H 0.001023 0.005720 0.000003 -0.000000 -0.000001 -0.000012 27 H 0.001985 0.003719 0.000004 -0.000000 -0.000010 -0.000000 28 H 0.002784 0.000364 0.000003 0.000000 0.010873 -0.003606 29 H -0.000573 0.000630 0.000002 -0.000000 -0.000115 0.003226 13 14 15 16 17 18 1 C 0.000205 -0.000023 -0.000083 0.000009 -0.000013 0.000000 2 C 0.000180 -0.000227 0.005887 0.000258 0.000053 0.000004 3 C 0.002977 0.005792 -0.031181 -0.003793 -0.002124 -0.000077 4 N -0.000231 0.001622 -0.006136 0.009857 0.003258 0.000007 5 C 0.000006 -0.000006 0.000399 -0.000431 0.000146 -0.000000 6 C -0.000000 0.000001 0.000041 -0.000004 -0.000012 -0.000000 7 C 0.000004 0.000004 -0.000062 0.000013 0.000007 -0.000000 8 H 0.000000 -0.000000 0.000003 -0.000000 0.000000 0.000000 9 H 0.000000 -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 10 H -0.000000 -0.000001 -0.000061 0.000012 -0.000014 0.000000 11 N -0.039512 -0.053793 0.307464 -0.048947 -0.041880 0.003609 12 C 0.365111 -0.065153 -0.086453 0.003030 0.004881 0.005480 13 C 4.811533 0.354128 -0.047095 -0.009749 0.005325 -0.030289 14 C 0.354128 5.220460 0.323692 -0.035275 -0.031170 0.363906 15 C -0.047095 0.323692 4.898694 0.371590 0.381365 -0.030568 16 H -0.009749 -0.035275 0.371590 0.584270 -0.045405 -0.002172 17 H 0.005325 -0.031170 0.381365 -0.045405 0.579490 0.000708 18 H -0.030289 0.363906 -0.030568 -0.002172 0.000708 0.583832 19 H -0.028841 0.339657 -0.026577 0.005387 -0.006701 -0.030565 20 O 0.228943 -0.052142 0.005939 0.007235 0.000119 -0.003543 21 H -0.024845 -0.003909 -0.001099 0.000389 -0.000031 0.005276 22 H 0.373745 -0.058263 0.007539 0.000052 -0.000089 -0.000708 23 H -0.027707 0.006828 0.002731 0.001157 -0.000277 -0.000134 24 H -0.027967 -0.002602 0.005749 -0.000490 0.000137 -0.000174 25 N -0.000003 0.000000 0.000001 0.000000 -0.000000 -0.000000 26 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 27 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 28 H 0.000019 0.000063 -0.000121 0.000025 -0.000062 0.000000 29 H 0.000122 -0.000003 -0.000007 -0.000005 0.000002 -0.000000 19 20 21 22 23 24 1 C -0.000005 -0.000000 0.000000 -0.000004 -0.000724 0.001662 2 C 0.000012 0.000031 0.000000 0.000012 0.003947 -0.000068 3 C -0.000201 -0.000051 0.000008 -0.000116 -0.000149 -0.000963 4 N -0.000034 -0.000044 0.000002 -0.000000 0.000604 -0.000182 5 C -0.000000 -0.000001 0.000000 -0.000000 -0.000047 0.000004 6 C -0.000000 0.000000 -0.000000 0.000000 -0.000037 0.000002 7 C -0.000000 -0.000000 0.000000 -0.000000 0.000101 -0.000026 8 H -0.000000 -0.000000 0.000000 0.000000 -0.000001 0.000002 9 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 H 0.000000 -0.000000 -0.000000 0.000000 0.000001 -0.000000 11 N -0.000521 -0.002130 -0.000123 0.003101 -0.043583 -0.050680 12 C 0.001852 -0.047603 0.007656 -0.048183 0.360998 0.356105 13 C -0.028841 0.228943 -0.024845 0.373745 -0.027707 -0.027967 14 C 0.339657 -0.052142 -0.003909 -0.058263 0.006828 -0.002602 15 C -0.026577 0.005939 -0.001099 0.007539 0.002731 0.005749 16 H 0.005387 0.007235 0.000389 0.000052 0.001157 -0.000490 17 H -0.006701 0.000119 -0.000031 -0.000089 -0.000277 0.000137 18 H -0.030565 -0.003543 0.005276 -0.000708 -0.000134 -0.000174 19 H 0.597771 0.003719 0.000009 -0.000780 -0.000047 0.000043 20 O 0.003719 8.286596 0.229483 -0.037672 0.001197 0.003116 21 H 0.000009 0.229483 0.400697 -0.002898 0.000085 -0.000341 22 H -0.000780 -0.037672 -0.002898 0.638791 0.001142 0.000507 23 H -0.000047 0.001197 0.000085 0.001142 0.572551 -0.047966 24 H 0.000043 0.003116 -0.000341 0.000507 -0.047966 0.617474 25 N 0.000000 0.000000 -0.000000 -0.000000 0.000062 -0.000027 26 H 0.000000 -0.000000 0.000000 -0.000000 0.000004 0.000006 27 H -0.000000 -0.000000 0.000000 0.000000 -0.000004 0.000004 28 H 0.000025 -0.000000 0.000000 -0.000020 0.001062 -0.002027 29 H -0.000002 -0.000006 0.000000 0.000013 -0.000662 0.001923 25 26 27 28 29 1 C 0.337532 -0.038696 -0.045671 0.373270 0.361943 2 C -0.060514 -0.003781 0.001109 -0.052802 -0.035611 3 C 0.003122 -0.000000 0.000412 -0.004738 -0.000849 4 N -0.000063 -0.000000 -0.000012 -0.000036 -0.000156 5 C -0.000028 -0.000002 -0.000012 -0.000004 0.000023 6 C 0.000704 0.000091 -0.000189 -0.000025 -0.000163 7 C -0.010935 0.001023 0.001985 0.002784 -0.000573 8 H 0.016061 0.005720 0.003719 0.000364 0.000630 9 H 0.000000 0.000003 0.000004 0.000003 0.000002 10 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 11 N 0.000086 -0.000001 -0.000010 0.010873 -0.000115 12 C 0.000093 -0.000012 -0.000000 -0.003606 0.003226 13 C -0.000003 0.000000 0.000000 0.000019 0.000122 14 C 0.000000 0.000000 -0.000000 0.000063 -0.000003 15 C 0.000001 0.000000 -0.000000 -0.000121 -0.000007 16 H 0.000000 -0.000000 -0.000000 0.000025 -0.000005 17 H -0.000000 0.000000 0.000000 -0.000062 0.000002 18 H -0.000000 0.000000 0.000000 0.000000 -0.000000 19 H 0.000000 0.000000 -0.000000 0.000025 -0.000002 20 O 0.000000 -0.000000 -0.000000 -0.000000 -0.000006 21 H -0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 0.000000 -0.000020 0.000013 23 H 0.000062 0.000004 -0.000004 0.001062 -0.000662 24 H -0.000027 0.000006 0.000004 -0.002027 0.001923 25 N 6.863706 0.317090 0.316449 -0.036806 -0.037864 26 H 0.317090 0.455509 -0.037772 0.006316 -0.006846 27 H 0.316449 -0.037772 0.458658 -0.005269 0.006979 28 H -0.036806 0.006316 -0.005269 0.585246 -0.040434 29 H -0.037864 -0.006846 0.006979 -0.040434 0.589784 Mulliken charges: 1 1 C -0.228258 2 C 0.122912 3 C 0.443332 4 N -0.510306 5 C 0.039187 6 C -0.152090 7 C -0.169678 8 H 0.105848 9 H 0.124348 10 H 0.131024 11 N -0.503684 12 C -0.120607 13 C 0.093940 14 C -0.313584 15 C -0.081650 16 H 0.162986 17 H 0.152287 18 H 0.135408 19 H 0.145798 20 O -0.623186 21 H 0.389640 22 H 0.123832 23 H 0.168869 24 H 0.146782 25 N -0.708667 26 H 0.301346 27 H 0.299619 28 H 0.165898 29 H 0.158653 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.096293 2 C 0.122912 3 C 0.443332 4 N -0.510306 5 C 0.170211 6 C -0.027743 7 C -0.063830 11 N -0.503684 12 C 0.195044 13 C 0.217772 14 C -0.032378 15 C 0.233623 20 O -0.233546 25 N -0.107702 APT charges: 1 1 C 0.385616 2 C -0.273288 3 C 0.742642 4 N -0.523208 5 C 0.285353 6 C -0.210011 7 C 0.145390 8 H 0.025713 9 H 0.014260 10 H -0.014274 11 N -0.860345 12 C 0.304861 13 C 0.521353 14 C 0.047037 15 C 0.376581 16 H -0.046950 17 H -0.041566 18 H -0.044332 19 H -0.034041 20 O -0.577888 21 H 0.229810 22 H -0.108324 23 H -0.025619 24 H -0.050391 25 N -0.468147 26 H 0.141279 27 H 0.141463 28 H -0.034651 29 H -0.048326 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.302640 2 C -0.273288 3 C 0.742642 4 N -0.523208 5 C 0.271079 6 C -0.195751 7 C 0.171104 11 N -0.860345 12 C 0.228850 13 C 0.413028 14 C -0.031335 15 C 0.288065 20 O -0.348078 25 N -0.185404 Electronic spatial extent (au): = 3072.4453 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1709 Y= 0.4265 Z= -0.2201 Tot= 1.2655 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.1301 YY= -88.7720 ZZ= -85.5234 XY= -1.9886 XZ= 3.4676 YZ= 1.3329 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.0117 YY= -9.6301 ZZ= -6.3816 XY= -1.9886 XZ= 3.4676 YZ= 1.3329 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.8458 YYY= -29.5079 ZZZ= -3.2638 XYY= -15.4673 XXY= -6.9353 XXZ= 11.3139 XZZ= -0.4783 YZZ= 4.6621 YYZ= 11.3872 XYZ= 5.3896 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2169.9675 YYYY= -1208.4430 ZZZZ= -305.9924 XXXY= 60.2832 XXXZ= -54.9127 YYYX= -93.3761 YYYZ= 24.2399 ZZZX= -16.8025 ZZZY= -0.4767 XXYY= -614.2906 XXZZ= -482.6931 YYZZ= -232.2182 XXYZ= -5.9282 YYXZ= 18.1391 ZZXY= 23.9864 N-N= 9.143517857031D+02 E-N=-3.292470839195D+03 KE= 6.236468474408D+02 Exact polarizability: 163.456 -7.764 134.079 12.553 -0.906 81.210 Approx polarizability: 225.892 -11.116 210.702 24.679 -2.924 126.739 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.3617 -1.2051 0.0006 0.0009 0.0009 4.9298 Low frequencies --- 45.7944 60.6187 100.6610 Diagonal vibrational polarizability: 38.1477241 41.3104585 44.9234532 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 -- 45.7902 60.6167 100.6609 Red. masses -- 4.4874 3.6416 3.8294 Frc consts -- 0.0055 0.0079 0.0229 IR Inten -- 0.8128 2.1361 1.0997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.06 -0.00 0.01 -0.00 0.02 -0.01 -0.12 2 6 0.02 -0.02 -0.02 -0.03 0.01 -0.01 0.03 -0.01 -0.11 3 6 0.02 -0.03 0.03 -0.02 0.00 -0.07 -0.01 0.01 0.05 4 7 0.04 -0.03 0.00 -0.01 0.00 -0.08 -0.08 0.00 0.22 5 6 0.07 -0.02 -0.09 -0.03 0.00 -0.02 -0.07 -0.01 0.16 6 6 0.09 -0.00 -0.16 -0.05 0.00 0.04 0.02 -0.02 -0.10 7 6 0.05 -0.01 -0.12 -0.05 0.00 0.05 0.06 -0.02 -0.22 8 1 0.05 0.01 -0.15 -0.06 0.00 0.10 0.10 -0.03 -0.37 9 1 0.12 0.01 -0.25 -0.06 0.00 0.09 0.03 -0.03 -0.18 10 1 0.09 -0.01 -0.11 -0.02 0.00 -0.03 -0.13 -0.02 0.32 11 7 -0.01 -0.08 0.08 -0.02 -0.02 -0.10 -0.00 0.03 0.00 12 6 -0.01 -0.02 -0.01 -0.00 0.07 -0.22 -0.02 0.03 -0.01 13 6 -0.03 0.06 -0.10 0.02 -0.01 -0.01 -0.01 -0.02 0.01 14 6 0.02 -0.09 0.01 -0.07 -0.11 0.09 0.00 0.04 -0.03 15 6 -0.00 -0.11 0.17 -0.03 -0.06 0.01 0.00 0.04 -0.03 16 1 -0.05 -0.02 0.28 0.07 -0.04 0.05 -0.02 0.02 -0.05 17 1 0.03 -0.25 0.25 -0.10 -0.09 0.01 0.02 0.06 -0.04 18 1 0.00 -0.06 0.04 -0.04 -0.15 0.23 0.00 0.04 -0.08 19 1 0.08 -0.21 -0.07 -0.20 -0.19 0.04 0.03 0.08 -0.01 20 8 -0.18 0.25 -0.03 0.22 0.08 0.08 0.05 -0.10 -0.03 21 1 -0.20 0.32 -0.06 0.24 0.01 0.22 0.07 -0.17 -0.04 22 1 0.03 0.08 -0.28 -0.03 -0.05 -0.01 -0.04 -0.03 0.07 23 1 -0.08 0.01 0.01 0.10 0.24 -0.27 -0.02 0.06 -0.01 24 1 0.08 -0.05 -0.04 -0.10 -0.00 -0.39 -0.05 0.02 -0.03 25 7 -0.03 0.04 0.16 0.01 0.02 0.18 0.00 0.07 0.18 26 1 -0.06 -0.01 0.18 -0.10 -0.01 0.24 -0.16 -0.00 0.27 27 1 0.01 0.12 0.15 0.10 0.04 0.24 0.15 0.18 0.24 28 1 0.03 0.03 0.04 0.12 0.03 -0.07 0.19 -0.02 -0.23 29 1 -0.06 -0.07 0.06 -0.10 0.00 -0.07 -0.17 -0.07 -0.23 4 5 6 A A A Frequencies -- 131.0957 155.1529 183.6926 Red. masses -- 2.5506 4.6203 2.7731 Frc consts -- 0.0258 0.0655 0.0551 IR Inten -- 2.1163 1.7889 4.6961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.20 0.19 0.08 -0.03 0.01 -0.02 -0.12 2 6 0.00 0.00 0.09 0.04 0.07 -0.03 -0.04 0.01 0.08 3 6 -0.02 0.02 0.09 -0.01 0.12 -0.02 -0.03 -0.01 0.10 4 7 -0.04 0.02 0.09 -0.04 0.11 -0.03 0.02 -0.01 -0.02 5 6 -0.03 -0.01 -0.00 -0.07 0.05 -0.03 0.06 0.02 -0.12 6 6 0.02 -0.03 -0.11 -0.05 0.00 -0.00 0.02 0.03 -0.03 7 6 0.03 -0.02 -0.05 0.00 0.00 -0.01 -0.03 0.03 0.07 8 1 0.05 -0.04 -0.10 0.03 -0.04 0.00 -0.04 0.04 0.09 9 1 0.04 -0.04 -0.23 -0.07 -0.03 0.02 0.04 0.04 -0.07 10 1 -0.05 -0.01 -0.00 -0.13 0.05 -0.04 0.11 0.02 -0.26 11 7 -0.01 0.02 0.04 -0.03 0.08 -0.02 -0.04 -0.05 0.18 12 6 -0.05 0.09 -0.11 -0.12 0.00 0.03 -0.04 0.08 -0.04 13 6 -0.03 -0.01 -0.05 -0.12 -0.10 -0.01 -0.03 0.03 -0.01 14 6 0.00 -0.04 -0.03 -0.03 -0.17 0.04 0.01 0.08 -0.04 15 6 0.02 0.00 0.00 0.04 -0.04 0.07 -0.05 -0.01 0.09 16 1 0.03 -0.01 -0.00 0.13 0.00 0.13 -0.17 0.01 0.10 17 1 0.06 0.01 0.01 0.07 -0.09 0.10 0.02 -0.03 0.13 18 1 0.02 -0.06 -0.02 0.03 -0.26 0.08 -0.04 0.14 -0.15 19 1 -0.02 -0.06 -0.04 -0.11 -0.22 0.01 0.15 0.09 -0.04 20 8 0.09 -0.03 -0.04 -0.13 -0.07 0.01 0.05 -0.08 -0.06 21 1 0.13 -0.16 -0.02 -0.11 -0.12 -0.02 0.11 -0.26 -0.11 22 1 -0.10 -0.05 -0.03 -0.17 -0.14 -0.07 -0.07 0.01 0.06 23 1 -0.04 0.26 -0.13 -0.14 -0.02 0.04 -0.04 0.28 -0.05 24 1 -0.12 0.03 -0.25 -0.16 0.04 0.08 -0.07 -0.01 -0.22 25 7 -0.01 -0.02 -0.08 0.30 -0.07 0.01 0.05 -0.06 -0.01 26 1 0.22 -0.08 -0.21 0.26 -0.13 0.03 -0.13 0.08 0.10 27 1 -0.21 -0.02 -0.25 0.27 -0.17 0.04 0.18 -0.20 0.19 28 1 -0.21 0.09 0.35 0.23 0.15 -0.05 0.17 -0.15 -0.25 29 1 0.21 -0.01 0.37 0.22 0.15 -0.05 -0.13 0.12 -0.30 7 8 9 A A A Frequencies -- 224.7410 240.3711 292.5187 Red. masses -- 2.3371 3.6564 2.8434 Frc consts -- 0.0695 0.1245 0.1433 IR Inten -- 1.5723 3.6287 12.9775 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.04 0.02 0.06 0.09 0.06 0.00 0.01 2 6 0.01 0.01 -0.08 -0.09 0.03 -0.05 0.08 -0.03 -0.13 3 6 0.01 0.01 -0.08 -0.04 -0.06 -0.04 0.03 -0.02 -0.03 4 7 -0.02 0.01 -0.06 0.06 -0.05 0.06 0.07 -0.02 -0.11 5 6 -0.05 -0.01 0.03 0.10 0.05 0.08 0.03 -0.03 0.04 6 6 -0.06 -0.01 0.06 0.07 0.14 -0.02 0.01 -0.04 0.15 7 6 -0.02 -0.01 -0.03 -0.05 0.12 -0.07 0.06 -0.04 -0.06 8 1 -0.01 -0.03 -0.00 -0.09 0.18 -0.09 0.07 -0.04 -0.10 9 1 -0.09 -0.02 0.14 0.11 0.23 -0.02 -0.04 -0.04 0.31 10 1 -0.08 -0.01 0.08 0.17 0.05 0.17 0.02 -0.03 0.06 11 7 -0.01 -0.00 -0.04 -0.07 -0.12 -0.04 -0.04 -0.07 0.18 12 6 0.04 -0.00 0.01 0.03 -0.09 -0.03 -0.07 0.05 -0.04 13 6 0.04 0.03 -0.01 0.01 0.03 0.02 -0.06 0.01 0.02 14 6 0.05 0.05 -0.03 -0.09 0.09 -0.02 -0.05 0.02 0.01 15 6 -0.05 -0.06 0.21 -0.16 -0.04 -0.05 -0.04 0.02 -0.06 16 1 -0.14 0.17 0.45 -0.22 -0.05 -0.08 -0.07 -0.13 -0.23 17 1 -0.05 -0.35 0.36 -0.22 -0.02 -0.08 -0.00 0.21 -0.14 18 1 -0.03 0.17 -0.14 -0.15 0.19 -0.04 -0.04 0.01 0.01 19 1 0.27 0.03 -0.05 -0.03 0.14 0.01 -0.09 0.05 0.03 20 8 0.05 -0.09 -0.07 0.01 -0.02 -0.01 -0.05 0.01 0.02 21 1 0.09 -0.20 -0.14 -0.05 0.14 0.05 0.05 -0.24 -0.09 22 1 0.04 0.03 0.05 0.08 0.08 0.09 -0.08 0.00 0.02 23 1 0.03 -0.07 0.02 0.07 -0.11 -0.04 -0.05 0.28 -0.06 24 1 0.08 0.01 0.06 0.08 -0.09 -0.03 -0.12 -0.04 -0.23 25 7 -0.01 0.06 0.01 0.15 -0.14 0.05 0.01 0.10 0.02 26 1 0.09 -0.06 -0.05 0.21 -0.29 0.01 0.19 -0.18 -0.09 27 1 -0.09 0.15 -0.12 0.02 -0.20 -0.03 -0.11 0.37 -0.25 28 1 -0.07 0.13 0.11 -0.03 0.25 0.15 0.00 0.11 0.06 29 1 0.07 -0.05 0.15 0.18 0.07 0.20 0.09 -0.12 0.10 10 11 12 A A A Frequencies -- 311.9471 355.1206 357.0119 Red. masses -- 1.1741 3.5091 3.7689 Frc consts -- 0.0673 0.2607 0.2830 IR Inten -- 118.9681 10.5246 7.3412 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.00 -0.03 0.10 -0.04 0.14 0.11 -0.00 2 6 0.02 0.00 0.00 -0.09 0.07 -0.02 0.01 0.03 0.07 3 6 0.00 0.01 0.01 -0.04 -0.00 0.05 -0.01 -0.02 0.03 4 7 -0.00 0.01 -0.00 -0.08 -0.01 -0.02 -0.03 -0.02 0.11 5 6 -0.01 -0.01 -0.01 -0.10 -0.00 -0.03 -0.02 -0.06 -0.05 6 6 -0.01 -0.02 0.01 -0.14 0.04 -0.01 -0.01 -0.07 -0.08 7 6 0.01 -0.01 0.01 -0.11 0.04 -0.04 -0.03 -0.06 0.12 8 1 0.02 -0.02 0.00 -0.08 -0.00 -0.08 -0.03 -0.08 0.20 9 1 -0.01 -0.03 0.02 -0.13 0.06 0.00 0.02 -0.08 -0.18 10 1 -0.01 -0.01 -0.02 -0.07 -0.00 -0.05 -0.03 -0.06 -0.13 11 7 -0.01 -0.01 0.03 -0.02 -0.08 0.17 -0.03 -0.11 -0.04 12 6 -0.01 0.01 -0.02 0.06 -0.07 0.11 0.04 -0.11 -0.03 13 6 -0.00 -0.02 0.00 0.08 -0.02 -0.06 0.03 0.00 0.00 14 6 -0.01 0.01 -0.02 0.12 -0.07 -0.05 -0.07 0.03 0.00 15 6 -0.01 -0.00 0.01 0.10 -0.07 -0.06 -0.11 -0.07 -0.05 16 1 -0.05 0.01 0.02 0.07 -0.20 -0.21 -0.14 -0.09 -0.07 17 1 0.01 -0.02 0.02 0.22 0.11 -0.11 -0.16 -0.05 -0.08 18 1 -0.01 0.01 -0.03 0.11 -0.05 -0.08 -0.11 0.09 0.02 19 1 0.03 0.02 -0.02 0.14 -0.06 -0.05 -0.06 0.04 0.01 20 8 0.02 -0.07 -0.02 0.12 0.08 -0.00 -0.01 0.02 0.00 21 1 -0.30 0.83 0.41 0.12 0.05 0.08 0.07 -0.20 -0.13 22 1 -0.01 -0.02 0.04 0.07 -0.04 -0.14 0.09 0.05 0.02 23 1 -0.00 0.07 -0.03 -0.06 -0.15 0.16 0.07 -0.16 -0.03 24 1 -0.04 -0.01 -0.07 0.20 -0.05 0.18 0.10 -0.10 0.00 25 7 0.00 0.04 -0.01 0.04 0.01 0.03 0.08 0.27 -0.07 26 1 0.03 0.02 -0.02 0.20 -0.39 -0.07 0.05 0.51 -0.05 27 1 -0.00 0.08 -0.04 -0.14 0.19 -0.23 0.18 0.28 0.01 28 1 0.02 0.00 -0.01 0.05 0.16 -0.07 0.14 0.04 -0.01 29 1 0.01 0.00 -0.01 -0.03 0.12 -0.06 0.12 0.15 -0.04 13 14 15 A A A Frequencies -- 372.1739 415.4280 438.9338 Red. masses -- 1.3267 2.2672 2.8331 Frc consts -- 0.1083 0.2305 0.3216 IR Inten -- 47.9109 2.7190 9.5103 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 0.06 -0.01 0.02 -0.00 0.03 -0.06 0.00 2 6 0.00 0.01 -0.03 -0.01 0.01 -0.00 0.05 -0.04 -0.03 3 6 0.00 0.00 -0.02 0.01 -0.00 -0.01 -0.01 0.02 -0.00 4 7 -0.00 0.00 -0.05 -0.01 -0.01 0.01 0.03 0.03 0.02 5 6 -0.03 -0.00 0.04 -0.02 -0.01 -0.00 0.04 0.02 -0.02 6 6 -0.03 -0.00 0.02 -0.02 0.00 -0.02 0.06 -0.02 0.03 7 6 0.01 -0.00 -0.07 -0.02 0.00 0.00 0.05 -0.02 0.03 8 1 0.01 -0.00 -0.09 -0.02 -0.01 0.02 0.03 0.00 0.05 9 1 -0.05 -0.01 0.08 -0.02 0.01 -0.03 0.05 -0.04 0.04 10 1 -0.05 -0.01 0.11 -0.02 -0.01 0.01 0.03 0.02 -0.06 11 7 -0.01 -0.03 0.06 0.02 -0.03 -0.04 -0.06 0.03 -0.02 12 6 0.00 -0.01 0.01 -0.03 -0.01 -0.09 -0.13 -0.05 0.10 13 6 0.01 -0.00 -0.01 -0.02 -0.09 0.09 -0.13 -0.04 -0.08 14 6 0.02 -0.01 -0.01 0.14 0.06 -0.07 -0.05 0.00 -0.15 15 6 0.01 -0.01 -0.01 0.05 -0.04 -0.02 -0.06 -0.00 -0.01 16 1 -0.00 -0.06 -0.06 -0.02 0.00 0.03 -0.14 0.07 0.07 17 1 0.04 0.04 -0.03 0.05 -0.10 0.01 0.01 -0.11 0.06 18 1 0.01 0.00 -0.03 0.04 0.17 -0.52 -0.08 0.03 -0.37 19 1 0.03 -0.00 -0.01 0.49 0.32 0.08 0.13 0.11 -0.08 20 8 0.02 0.01 0.00 -0.08 0.04 0.17 0.16 0.10 0.06 21 1 0.01 0.03 0.03 -0.05 -0.05 0.11 0.21 -0.07 0.35 22 1 0.00 -0.01 -0.02 -0.03 -0.10 0.03 -0.20 -0.08 -0.08 23 1 -0.02 0.02 0.02 0.13 0.19 -0.17 -0.33 -0.32 0.19 24 1 0.02 -0.02 -0.00 -0.22 -0.06 -0.26 0.04 0.04 0.34 25 7 0.01 -0.00 -0.05 0.01 -0.00 0.00 -0.01 0.00 -0.00 26 1 -0.28 0.59 0.13 0.01 -0.02 -0.00 -0.01 0.05 -0.00 27 1 0.25 -0.41 0.42 -0.00 -0.01 -0.00 0.02 0.03 0.00 28 1 -0.12 0.07 0.14 -0.00 0.03 -0.00 0.00 -0.06 0.02 29 1 0.11 0.01 0.15 -0.00 0.03 -0.00 0.02 -0.10 0.02 16 17 18 A A A Frequencies -- 463.3731 541.6142 569.8449 Red. masses -- 3.5832 5.0007 3.2173 Frc consts -- 0.4533 0.8643 0.6155 IR Inten -- 2.5202 9.5281 3.1717 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.03 -0.10 0.00 0.02 -0.03 0.01 2 6 -0.03 0.04 0.32 0.17 0.03 -0.04 0.01 -0.02 -0.04 3 6 -0.01 0.03 0.09 0.05 0.19 -0.05 -0.06 -0.00 0.22 4 7 0.05 0.05 -0.20 -0.06 0.25 0.05 -0.04 0.02 0.09 5 6 -0.05 0.02 0.12 -0.13 0.18 -0.03 0.04 0.05 -0.19 6 6 0.00 -0.02 0.03 0.01 -0.01 -0.03 -0.08 0.02 0.23 7 6 0.08 -0.02 -0.16 0.17 0.00 0.09 0.04 0.02 -0.14 8 1 0.19 -0.05 -0.54 0.18 -0.05 0.24 0.10 0.01 -0.42 9 1 0.00 -0.06 -0.04 -0.10 -0.21 -0.02 -0.09 0.00 0.22 10 1 -0.11 0.01 0.23 -0.27 0.17 -0.02 0.18 0.07 -0.65 11 7 -0.01 -0.03 -0.05 -0.06 -0.13 0.07 0.01 0.01 -0.09 12 6 0.01 -0.06 -0.02 0.07 -0.11 -0.05 0.03 -0.04 -0.03 13 6 0.00 -0.01 -0.00 0.08 -0.00 0.02 0.04 -0.01 0.01 14 6 -0.03 0.02 -0.01 -0.02 0.02 0.02 -0.00 0.00 0.01 15 6 -0.05 -0.04 -0.01 -0.09 -0.14 -0.05 -0.01 -0.02 -0.02 16 1 -0.06 0.00 0.03 -0.12 -0.25 -0.17 -0.00 0.03 0.04 17 1 -0.09 -0.09 0.01 -0.10 0.01 -0.13 -0.05 -0.08 0.00 18 1 -0.06 0.06 -0.05 -0.11 0.16 0.01 -0.01 0.02 0.02 19 1 0.02 0.04 -0.00 0.06 0.03 0.03 -0.00 0.01 0.01 20 8 0.01 0.01 0.01 -0.02 0.00 -0.01 -0.01 -0.00 0.01 21 1 0.03 -0.05 0.00 -0.01 -0.00 -0.12 -0.01 -0.00 -0.05 22 1 0.03 0.01 0.01 0.17 0.05 0.02 0.07 0.01 0.01 23 1 0.02 -0.12 -0.02 0.12 -0.03 -0.07 0.07 -0.08 -0.05 24 1 0.04 -0.04 0.03 0.07 -0.14 -0.12 0.02 -0.02 -0.00 25 7 0.00 0.01 -0.01 -0.09 -0.11 0.02 -0.00 -0.00 0.00 26 1 0.08 -0.07 -0.05 -0.08 -0.19 0.01 -0.04 0.09 0.03 27 1 -0.06 0.09 -0.11 -0.11 -0.13 0.01 0.06 0.02 0.04 28 1 0.20 -0.26 -0.16 -0.05 -0.15 0.00 -0.07 0.06 0.08 29 1 -0.17 0.22 -0.26 -0.08 -0.16 0.01 0.09 -0.11 0.11 19 20 21 A A A Frequencies -- 597.0597 656.1337 716.9731 Red. masses -- 4.5546 4.0078 2.6058 Frc consts -- 0.9566 1.0166 0.7892 IR Inten -- 17.2867 5.1305 8.7141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.23 -0.04 -0.08 0.12 -0.01 -0.04 0.07 -0.01 2 6 -0.01 0.16 -0.03 0.14 0.08 0.01 0.06 0.02 0.02 3 6 0.08 0.11 0.02 0.15 -0.08 0.04 0.03 -0.04 0.01 4 7 0.19 0.13 0.09 -0.10 -0.14 -0.02 -0.05 -0.09 -0.00 5 6 0.07 -0.18 -0.03 -0.07 -0.04 -0.03 -0.01 -0.03 -0.02 6 6 0.03 -0.19 0.06 -0.12 0.06 -0.03 -0.03 0.01 0.00 7 6 -0.08 -0.15 -0.05 0.17 0.12 0.04 0.11 0.04 0.01 8 1 0.01 -0.28 0.01 0.27 -0.05 0.14 0.16 -0.03 0.06 9 1 0.09 -0.05 0.11 -0.20 -0.06 0.03 -0.07 -0.05 0.02 10 1 -0.13 -0.19 -0.17 0.07 -0.04 0.05 0.07 -0.03 -0.00 11 7 0.02 -0.01 -0.02 0.14 -0.03 0.04 0.00 -0.01 -0.08 12 6 -0.01 -0.03 -0.01 0.02 -0.09 -0.04 -0.11 0.02 0.01 13 6 -0.02 0.01 -0.00 -0.04 -0.06 -0.03 -0.11 0.10 0.00 14 6 -0.04 0.02 -0.00 -0.13 0.02 -0.10 0.08 0.03 0.18 15 6 -0.02 0.00 -0.00 -0.02 0.12 0.02 0.01 -0.11 0.01 16 1 -0.03 0.02 0.01 -0.24 0.29 0.18 0.29 -0.33 -0.20 17 1 -0.05 -0.01 -0.00 0.03 -0.15 0.17 -0.24 0.22 -0.22 18 1 -0.03 0.02 0.01 0.01 -0.18 0.03 -0.07 0.23 -0.09 19 1 -0.05 0.02 -0.00 -0.37 0.03 -0.09 0.43 0.04 0.17 20 8 0.01 0.00 -0.00 -0.00 0.01 0.04 0.03 -0.01 -0.08 21 1 0.01 -0.01 0.02 0.03 -0.09 0.09 0.01 0.05 0.05 22 1 0.00 0.03 0.02 0.05 0.01 0.05 -0.19 0.05 -0.03 23 1 -0.03 -0.05 -0.00 -0.05 -0.01 -0.02 -0.17 -0.11 0.04 24 1 -0.01 -0.01 0.02 -0.04 -0.09 -0.06 -0.00 0.04 0.10 25 7 -0.02 -0.05 0.01 0.01 -0.02 0.00 0.01 0.01 -0.00 26 1 -0.10 -0.36 0.05 -0.03 -0.21 0.03 -0.01 -0.12 0.01 27 1 -0.14 -0.40 0.11 -0.07 -0.23 0.06 -0.04 -0.14 0.04 28 1 -0.13 0.23 -0.07 -0.06 0.09 -0.03 -0.02 0.04 -0.03 29 1 -0.16 0.25 -0.05 -0.08 0.12 -0.02 -0.05 0.08 -0.02 22 23 24 A A A Frequencies -- 772.8659 784.6037 794.2252 Red. masses -- 5.6732 4.6073 1.2273 Frc consts -- 1.9966 1.6711 0.4561 IR Inten -- 5.8572 16.1386 25.0720 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.09 -0.10 0.16 -0.05 0.01 -0.01 0.02 2 6 0.04 -0.00 -0.21 0.02 -0.06 -0.04 -0.01 -0.00 0.01 3 6 -0.06 0.00 0.43 -0.14 -0.05 0.08 -0.02 -0.00 0.06 4 7 0.09 0.06 -0.21 -0.10 -0.09 -0.07 0.00 0.01 0.01 5 6 -0.06 -0.02 0.16 0.01 0.08 0.04 0.02 -0.00 -0.05 6 6 0.01 0.01 -0.15 0.17 -0.07 0.02 0.02 0.00 -0.08 7 6 -0.07 0.01 0.15 0.14 -0.04 0.06 0.00 0.00 -0.06 8 1 -0.04 -0.01 0.07 0.12 -0.01 0.09 -0.11 0.03 0.37 9 1 0.04 0.04 -0.21 0.09 -0.25 0.02 -0.22 0.01 0.81 10 1 -0.08 -0.01 0.08 0.05 0.08 0.02 -0.09 -0.02 0.31 11 7 0.05 -0.00 -0.06 -0.10 0.09 -0.03 -0.00 0.01 -0.01 12 6 -0.03 -0.11 -0.06 0.08 0.20 0.10 -0.00 -0.00 -0.00 13 6 -0.02 0.02 0.00 0.14 -0.06 0.01 0.01 -0.00 0.00 14 6 -0.00 0.04 0.05 0.01 -0.09 -0.09 0.00 -0.00 0.00 15 6 0.03 0.01 0.01 -0.11 -0.10 -0.07 -0.00 -0.01 -0.01 16 1 0.06 0.03 0.03 -0.10 -0.04 -0.01 -0.00 0.00 0.00 17 1 -0.07 -0.02 -0.00 0.06 -0.13 -0.00 0.00 -0.01 -0.00 18 1 0.00 0.03 0.01 -0.10 0.07 -0.01 -0.00 0.01 0.01 19 1 0.01 0.05 0.05 0.03 -0.09 -0.09 -0.00 0.00 0.00 20 8 0.01 0.00 -0.02 -0.03 -0.01 0.05 -0.00 -0.00 0.00 21 1 0.01 -0.00 0.01 -0.04 0.04 -0.15 -0.00 0.00 -0.01 22 1 0.04 0.06 0.03 0.03 -0.14 -0.08 0.01 -0.00 0.00 23 1 -0.05 -0.15 -0.05 0.18 0.15 0.06 0.01 -0.01 -0.00 24 1 -0.01 -0.08 0.00 0.02 0.21 0.10 0.00 0.00 0.00 25 7 0.00 -0.00 0.01 0.04 0.06 -0.01 0.00 0.00 -0.00 26 1 -0.14 -0.08 0.09 -0.07 -0.36 0.06 0.05 0.04 -0.03 27 1 0.13 0.11 0.05 -0.04 -0.32 0.14 -0.03 -0.00 -0.02 28 1 -0.28 0.28 0.15 -0.12 0.23 -0.02 0.07 -0.07 -0.03 29 1 0.27 -0.28 0.26 -0.00 0.14 0.04 -0.06 0.04 -0.06 25 26 27 A A A Frequencies -- 832.2854 873.1411 899.5178 Red. masses -- 4.5145 2.7886 2.1767 Frc consts -- 1.8425 1.2526 1.0377 IR Inten -- 5.9780 4.7228 24.5607 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.09 0.00 0.00 -0.01 -0.00 -0.00 0.04 -0.01 2 6 0.07 0.10 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 3 6 0.11 0.02 0.05 -0.00 0.00 0.00 0.00 -0.01 0.01 4 7 0.12 0.01 0.01 0.01 0.01 0.00 -0.02 -0.00 -0.00 5 6 0.00 -0.20 0.01 -0.01 -0.01 -0.00 -0.01 0.04 -0.00 6 6 -0.20 0.08 -0.06 -0.02 0.01 -0.01 0.04 -0.02 0.01 7 6 -0.02 0.10 0.01 0.02 0.01 0.01 -0.01 -0.02 -0.00 8 1 0.11 -0.07 -0.03 0.04 -0.02 -0.00 -0.04 0.03 -0.01 9 1 -0.11 0.26 -0.08 -0.03 -0.00 -0.00 0.01 -0.06 0.04 10 1 0.06 -0.20 -0.00 -0.00 -0.01 -0.00 -0.02 0.04 -0.00 11 7 0.02 0.06 -0.02 -0.03 -0.08 -0.04 0.03 -0.00 0.03 12 6 0.07 0.23 0.10 -0.03 0.06 0.01 0.17 0.04 -0.10 13 6 0.07 -0.04 -0.01 -0.10 0.25 0.06 -0.10 0.07 -0.05 14 6 -0.08 -0.08 -0.06 0.08 0.04 -0.12 -0.10 -0.07 -0.02 15 6 -0.15 -0.16 -0.06 0.09 -0.12 -0.07 0.01 0.04 0.07 16 1 -0.05 -0.19 -0.10 -0.12 0.01 0.05 0.23 -0.15 -0.12 17 1 -0.10 -0.06 -0.10 0.19 -0.31 0.04 -0.04 0.30 -0.07 18 1 -0.28 0.22 -0.13 0.25 -0.18 0.32 -0.12 -0.06 -0.42 19 1 0.14 -0.03 -0.05 -0.32 -0.30 -0.33 0.28 -0.08 -0.05 20 8 -0.02 -0.01 0.04 -0.02 -0.07 0.10 -0.03 -0.06 0.08 21 1 -0.03 0.02 -0.08 -0.02 -0.07 0.11 -0.03 -0.06 0.11 22 1 -0.08 -0.14 -0.07 -0.17 0.21 0.24 -0.11 0.06 0.07 23 1 0.02 0.18 0.12 0.07 -0.07 -0.01 0.03 -0.25 -0.02 24 1 0.06 0.25 0.14 0.18 0.02 0.03 0.50 0.09 0.12 25 7 -0.04 -0.07 0.02 -0.00 -0.00 0.00 -0.02 -0.04 0.01 26 1 -0.02 0.19 -0.01 -0.02 -0.03 0.01 -0.01 0.13 -0.01 27 1 0.04 0.22 -0.08 0.01 -0.00 0.01 0.00 0.12 -0.06 28 1 -0.01 -0.10 0.04 -0.01 -0.00 0.01 0.01 0.07 -0.01 29 1 0.07 -0.12 0.03 0.02 -0.02 0.02 0.03 0.05 0.01 28 29 30 A A A Frequencies -- 905.3455 912.0357 946.2103 Red. masses -- 1.7051 1.3986 1.8869 Frc consts -- 0.8234 0.6854 0.9953 IR Inten -- 245.0070 12.7321 5.9852 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.11 0.01 0.00 -0.01 0.12 0.00 -0.00 0.00 2 6 0.01 0.02 -0.04 0.03 -0.01 -0.09 0.01 0.01 -0.00 3 6 -0.01 0.00 0.02 -0.02 -0.00 0.05 -0.00 -0.00 0.01 4 7 -0.03 -0.03 -0.02 0.01 0.00 -0.02 0.01 0.02 0.00 5 6 -0.01 0.00 0.01 -0.01 -0.00 0.05 -0.01 0.00 0.00 6 6 0.05 -0.03 0.01 -0.02 0.02 0.02 -0.01 0.00 -0.01 7 6 0.03 -0.00 0.02 -0.01 -0.00 -0.04 0.01 0.00 0.00 8 1 -0.01 0.06 0.02 -0.10 0.01 0.30 0.02 -0.01 0.00 9 1 0.03 -0.09 -0.03 0.07 0.05 -0.24 -0.02 -0.01 0.01 10 1 0.00 0.00 -0.05 0.07 0.01 -0.19 -0.01 0.00 -0.04 11 7 -0.01 0.00 -0.01 0.00 0.01 -0.00 -0.01 -0.07 0.01 12 6 -0.03 -0.01 0.02 0.01 0.00 -0.01 0.04 0.08 -0.06 13 6 0.02 -0.01 0.01 0.00 0.01 -0.00 -0.03 -0.06 -0.08 14 6 0.02 0.01 0.00 -0.01 -0.00 -0.00 0.16 0.03 0.09 15 6 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.09 0.07 -0.04 16 1 -0.04 0.02 0.02 0.02 -0.01 -0.00 -0.34 0.17 0.05 17 1 0.01 -0.06 0.01 0.01 0.01 -0.00 -0.26 -0.09 -0.00 18 1 0.03 0.01 0.08 -0.01 0.01 -0.02 0.30 -0.17 0.19 19 1 -0.05 0.00 0.00 0.01 -0.01 -0.01 -0.11 0.12 0.16 20 8 0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.02 -0.02 0.03 21 1 0.00 0.01 -0.02 -0.00 -0.00 -0.01 -0.02 -0.02 0.05 22 1 0.02 -0.01 -0.01 0.01 0.01 0.01 -0.33 -0.29 -0.29 23 1 0.01 0.04 -0.00 -0.02 -0.03 0.00 -0.13 -0.22 0.03 24 1 -0.09 -0.02 -0.02 0.04 0.01 0.01 0.32 0.14 0.16 25 7 -0.05 -0.16 0.04 0.01 0.04 -0.01 -0.01 -0.00 0.00 26 1 0.12 0.68 -0.09 0.25 0.09 -0.14 -0.00 0.00 -0.00 27 1 -0.04 0.47 -0.29 -0.25 -0.37 0.01 -0.01 -0.01 -0.00 28 1 0.14 0.12 -0.08 0.39 -0.22 -0.17 0.02 0.00 -0.01 29 1 -0.10 0.19 -0.11 -0.41 0.06 -0.23 -0.00 -0.00 0.00 31 32 33 A A A Frequencies -- 963.5246 971.5661 987.7243 Red. masses -- 1.3794 1.3129 2.4589 Frc consts -- 0.7545 0.7302 1.4134 IR Inten -- 0.9058 1.2406 6.9255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.03 0.00 -0.00 -0.04 -0.01 0.00 -0.00 2 6 0.02 -0.00 -0.05 -0.02 0.00 0.03 -0.02 -0.01 0.00 3 6 -0.01 -0.01 0.03 0.00 -0.00 0.03 0.09 -0.00 -0.00 4 7 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.05 -0.02 -0.01 5 6 0.04 0.01 -0.13 0.01 0.01 -0.05 -0.02 0.10 0.01 6 6 -0.01 -0.01 0.04 -0.02 0.00 0.09 0.05 -0.01 0.00 7 6 -0.03 0.00 0.08 0.03 -0.01 -0.11 -0.09 -0.06 -0.02 8 1 0.09 -0.00 -0.44 -0.16 0.01 0.70 -0.14 0.02 -0.08 9 1 0.05 -0.00 -0.17 0.13 -0.00 -0.47 0.02 -0.02 0.08 10 1 -0.22 -0.03 0.78 -0.11 -0.01 0.37 0.02 0.11 -0.08 11 7 0.00 0.00 -0.00 0.01 0.00 -0.00 0.15 -0.01 0.03 12 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.03 0.07 -0.03 13 6 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.03 -0.07 14 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.10 0.10 0.05 15 6 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 0.08 -0.14 -0.06 16 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 0.08 17 1 0.00 -0.01 0.00 -0.00 -0.02 0.00 0.22 -0.31 0.06 18 1 -0.01 0.02 0.01 -0.01 0.02 0.02 -0.30 0.42 0.22 19 1 -0.00 0.01 0.00 -0.02 0.01 0.01 -0.20 0.26 0.16 20 8 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.02 -0.02 0.04 21 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.02 -0.00 0.00 22 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.08 -0.09 -0.07 23 1 -0.03 -0.02 0.01 -0.02 -0.01 0.00 -0.37 -0.07 0.10 24 1 0.02 0.01 0.01 0.01 0.01 0.02 0.12 0.12 0.14 25 7 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 26 1 0.08 0.06 -0.05 -0.08 -0.04 0.04 0.01 -0.00 -0.00 27 1 -0.09 -0.13 0.00 0.09 0.15 -0.01 0.00 -0.01 0.00 28 1 0.12 -0.03 -0.05 -0.12 0.04 0.05 0.00 -0.00 -0.00 29 1 -0.13 -0.01 -0.06 0.13 0.01 0.06 -0.00 -0.00 0.00 34 35 36 A A A Frequencies -- 993.4929 1022.2820 1068.2739 Red. masses -- 2.7615 1.9714 1.7867 Frc consts -- 1.6059 1.2138 1.2013 IR Inten -- 54.9729 5.0872 4.1206 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.04 -0.00 -0.00 2 6 0.01 0.01 0.02 0.00 0.00 -0.00 -0.02 -0.04 -0.00 3 6 -0.06 0.03 -0.03 -0.08 0.02 -0.02 -0.06 -0.01 -0.01 4 7 0.01 -0.02 0.00 0.02 0.00 0.01 0.04 0.03 0.01 5 6 0.02 -0.10 0.00 0.01 -0.08 -0.00 -0.00 -0.05 -0.00 6 6 -0.02 0.01 -0.00 -0.02 0.00 -0.00 -0.02 -0.00 -0.00 7 6 0.06 0.05 0.01 0.06 0.05 0.02 0.06 0.05 0.01 8 1 0.10 0.00 0.02 0.09 0.01 0.03 0.03 0.09 0.01 9 1 0.01 0.06 0.00 -0.01 0.01 -0.02 -0.05 -0.08 -0.02 10 1 0.04 -0.10 -0.02 -0.00 -0.08 0.01 -0.06 -0.05 -0.01 11 7 -0.12 0.05 0.03 -0.11 -0.00 0.02 -0.04 0.02 -0.02 12 6 -0.12 -0.04 -0.16 0.06 0.02 -0.05 0.08 -0.04 0.05 13 6 0.18 0.01 -0.10 -0.05 -0.02 0.09 -0.06 -0.06 -0.12 14 6 0.01 0.04 -0.01 -0.07 -0.01 0.06 0.00 0.10 -0.01 15 6 0.04 0.03 0.05 0.11 -0.01 -0.07 0.05 -0.02 0.06 16 1 0.14 -0.04 -0.02 0.00 0.18 0.15 0.17 -0.13 -0.05 17 1 0.16 0.17 0.02 0.48 -0.31 0.18 0.16 0.17 0.00 18 1 -0.07 0.19 0.17 -0.09 -0.01 -0.19 -0.16 0.38 0.40 19 1 0.04 -0.09 -0.09 -0.09 0.40 0.33 -0.13 -0.05 -0.10 20 8 -0.02 -0.05 0.12 0.01 0.03 -0.08 -0.02 -0.01 0.03 21 1 -0.07 0.09 -0.28 0.01 0.05 -0.07 0.02 -0.15 0.36 22 1 0.31 0.09 0.06 -0.12 -0.06 0.02 -0.20 -0.16 -0.26 23 1 -0.52 -0.35 0.01 0.16 -0.22 -0.07 0.29 0.15 -0.04 24 1 0.10 0.11 0.21 0.22 0.07 0.09 -0.02 -0.13 -0.17 25 7 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.03 0.01 0.00 26 1 -0.02 -0.01 0.01 -0.01 -0.01 -0.00 0.04 0.04 -0.01 27 1 0.02 0.02 -0.00 -0.01 -0.01 0.00 0.01 0.02 -0.02 28 1 -0.02 0.01 0.01 0.02 0.01 -0.00 -0.01 0.04 -0.01 29 1 0.01 -0.03 0.02 0.01 0.00 0.00 -0.02 0.02 -0.00 37 38 39 A A A Frequencies -- 1081.2155 1104.1123 1142.7074 Red. masses -- 3.1253 2.4668 2.0039 Frc consts -- 2.1526 1.7718 1.5417 IR Inten -- 1.4069 12.1951 12.9315 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.01 0.13 0.08 -0.01 -0.07 -0.03 0.01 2 6 0.07 0.17 0.00 0.03 0.00 0.00 0.02 0.01 -0.00 3 6 -0.01 0.10 0.01 -0.04 -0.05 -0.00 0.03 0.02 0.01 4 7 -0.16 -0.09 -0.05 0.08 -0.03 0.02 -0.01 -0.02 -0.01 5 6 0.03 -0.08 0.00 0.07 0.16 0.02 0.01 0.02 0.00 6 6 0.12 0.00 0.03 -0.14 0.03 -0.05 -0.00 0.02 -0.00 7 6 -0.07 -0.02 -0.02 -0.03 -0.12 -0.00 -0.01 -0.04 0.00 8 1 0.00 -0.11 0.01 0.24 -0.51 0.06 0.05 -0.14 -0.00 9 1 0.36 0.52 0.10 -0.29 -0.24 -0.07 0.05 0.14 0.02 10 1 0.02 -0.08 0.01 0.46 0.19 0.14 0.07 0.02 0.03 11 7 -0.03 0.05 0.02 -0.06 -0.02 -0.03 -0.00 -0.01 -0.01 12 6 0.04 -0.06 -0.01 -0.01 0.01 0.01 -0.00 0.05 -0.08 13 6 -0.04 -0.01 -0.02 0.02 -0.02 -0.01 -0.01 -0.11 0.12 14 6 0.03 0.03 -0.00 -0.01 0.01 -0.01 0.01 0.08 -0.09 15 6 -0.02 -0.02 0.01 0.04 0.03 0.03 0.00 -0.05 0.12 16 1 0.02 -0.05 -0.02 0.08 -0.02 -0.01 -0.06 -0.33 -0.20 17 1 0.05 0.05 -0.00 0.11 0.08 0.02 0.07 0.32 -0.04 18 1 -0.00 0.10 0.17 -0.05 0.08 0.06 0.14 -0.11 0.17 19 1 -0.03 -0.06 -0.06 -0.02 0.01 -0.01 -0.25 -0.01 -0.13 20 8 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.06 -0.06 21 1 0.02 -0.08 0.18 -0.00 0.01 -0.01 0.02 0.02 -0.02 22 1 -0.08 -0.05 -0.09 -0.03 -0.05 -0.04 -0.10 -0.15 0.24 23 1 0.22 -0.03 -0.08 0.06 -0.01 -0.01 0.15 -0.38 -0.10 24 1 -0.02 -0.06 -0.05 0.02 -0.01 -0.01 -0.06 0.25 0.28 25 7 -0.14 -0.03 -0.00 -0.11 -0.03 -0.00 0.05 0.01 -0.00 26 1 -0.20 -0.27 0.04 -0.14 -0.11 0.02 0.05 0.09 -0.00 27 1 -0.11 -0.18 0.10 -0.09 -0.08 0.04 0.07 0.10 -0.04 28 1 0.10 -0.12 0.05 0.10 0.03 0.00 -0.08 -0.06 0.00 29 1 0.15 -0.03 -0.00 0.11 0.09 -0.02 -0.07 -0.02 0.00 40 41 42 A A A Frequencies -- 1145.8652 1175.8230 1190.8888 Red. masses -- 2.3062 2.0173 1.4384 Frc consts -- 1.7841 1.6432 1.2019 IR Inten -- 3.8512 25.2683 4.6812 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.04 -0.01 0.06 0.03 -0.02 0.02 0.04 -0.08 2 6 -0.04 -0.01 0.01 -0.03 -0.04 0.01 -0.03 -0.10 0.06 3 6 -0.01 -0.06 0.00 0.02 -0.00 -0.01 -0.00 0.01 -0.01 4 7 0.02 0.04 0.00 0.04 -0.01 0.01 0.01 0.02 0.00 5 6 -0.04 -0.04 -0.01 0.01 -0.01 0.01 -0.02 -0.01 -0.01 6 6 0.04 -0.06 0.02 -0.03 -0.03 -0.01 -0.01 0.06 -0.01 7 6 0.02 0.12 -0.00 -0.00 0.04 -0.01 0.04 -0.04 0.00 8 1 -0.22 0.46 -0.04 -0.20 0.31 -0.05 0.11 -0.16 0.06 9 1 -0.08 -0.35 -0.03 -0.23 -0.47 -0.07 0.13 0.39 0.04 10 1 -0.27 -0.05 -0.08 0.13 -0.00 0.03 -0.09 -0.01 -0.02 11 7 0.03 -0.11 -0.06 0.04 0.13 0.10 0.02 0.03 0.01 12 6 -0.04 0.08 0.03 0.03 -0.06 -0.10 0.02 -0.01 -0.01 13 6 0.03 -0.06 0.03 -0.04 -0.00 0.06 -0.01 -0.01 -0.00 14 6 -0.04 0.05 -0.04 0.06 -0.01 -0.00 0.00 0.02 0.00 15 6 0.06 0.01 0.09 -0.09 -0.05 -0.06 -0.01 -0.03 0.00 16 1 0.01 -0.17 -0.10 0.02 0.06 0.05 -0.06 -0.05 -0.02 17 1 -0.06 0.18 -0.04 -0.02 -0.12 -0.00 -0.03 -0.01 -0.02 18 1 0.08 -0.14 -0.04 -0.04 0.16 0.18 0.07 -0.09 -0.03 19 1 -0.15 0.08 -0.02 0.10 -0.20 -0.12 -0.05 0.04 0.02 20 8 0.00 0.02 -0.01 -0.01 0.02 -0.04 -0.00 0.00 -0.01 21 1 -0.01 0.07 -0.14 0.03 -0.11 0.23 0.01 -0.03 0.06 22 1 0.01 -0.06 0.14 0.04 0.05 0.10 0.09 0.06 0.06 23 1 -0.13 0.02 0.07 0.11 -0.27 -0.12 -0.10 0.06 0.04 24 1 0.07 0.05 0.03 -0.19 0.16 0.21 0.01 -0.01 -0.02 25 7 -0.10 -0.01 0.00 -0.04 0.00 0.00 -0.03 0.00 0.03 26 1 -0.08 -0.18 -0.01 -0.00 -0.06 -0.01 0.22 0.20 -0.12 27 1 -0.17 -0.24 0.08 -0.09 -0.13 0.03 -0.28 -0.28 -0.01 28 1 0.17 0.14 -0.01 0.07 0.11 -0.01 0.13 0.51 -0.07 29 1 0.13 -0.03 0.01 0.05 -0.03 0.01 -0.02 -0.36 0.12 43 44 45 A A A Frequencies -- 1199.2086 1206.0951 1219.6098 Red. masses -- 1.7412 1.3660 1.3532 Frc consts -- 1.4753 1.1707 1.1859 IR Inten -- 6.7938 5.7455 22.3383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.06 0.01 0.01 -0.01 0.01 0.02 -0.00 2 6 0.00 0.17 0.04 0.00 -0.02 0.01 0.01 -0.05 0.01 3 6 0.01 0.02 0.01 0.02 -0.03 0.00 0.05 -0.01 0.01 4 7 -0.03 -0.04 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 5 6 0.04 0.02 0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.00 6 6 0.02 -0.07 0.00 0.01 0.02 0.00 -0.00 0.01 -0.00 7 6 -0.03 0.03 -0.02 0.01 -0.01 0.00 -0.01 -0.01 -0.00 8 1 -0.03 -0.00 0.05 0.02 -0.04 0.01 -0.10 0.11 -0.03 9 1 -0.13 -0.40 -0.04 0.10 0.21 0.03 0.01 0.03 -0.00 10 1 0.21 0.03 0.06 -0.19 0.00 -0.05 -0.04 0.00 -0.01 11 7 -0.03 -0.03 -0.02 0.01 -0.08 0.02 0.02 0.04 -0.03 12 6 -0.00 -0.00 0.02 -0.06 0.02 -0.00 -0.02 -0.06 -0.01 13 6 0.01 0.02 -0.00 0.03 0.01 0.05 0.01 0.07 0.03 14 6 -0.00 -0.02 -0.00 -0.01 -0.04 -0.03 0.02 -0.06 -0.01 15 6 0.01 0.03 0.01 0.03 0.09 -0.03 -0.06 0.01 0.03 16 1 0.01 0.02 -0.00 0.24 0.21 0.12 -0.41 -0.15 -0.17 17 1 0.09 0.04 0.03 -0.18 -0.10 0.00 0.51 0.24 0.10 18 1 -0.06 0.06 0.01 -0.28 0.37 0.15 -0.08 0.10 0.03 19 1 0.03 -0.00 0.01 0.20 -0.25 -0.17 -0.01 0.10 0.10 20 8 0.00 -0.00 0.01 0.01 0.01 -0.00 0.02 -0.01 0.02 21 1 -0.01 0.03 -0.07 -0.01 0.07 -0.15 -0.03 0.15 -0.34 22 1 -0.10 -0.06 -0.08 -0.29 -0.21 -0.04 -0.36 -0.19 -0.19 23 1 0.06 0.01 -0.01 0.29 -0.22 -0.12 0.06 0.01 -0.04 24 1 0.01 -0.04 -0.04 -0.09 0.09 0.12 0.02 -0.10 -0.07 25 7 0.04 0.02 0.03 -0.01 0.00 0.01 -0.01 0.00 -0.00 26 1 0.29 0.25 -0.12 0.03 0.03 -0.02 -0.02 -0.03 0.01 27 1 -0.18 -0.18 -0.04 -0.05 -0.05 -0.00 -0.01 -0.02 0.01 28 1 -0.02 0.24 -0.01 0.02 0.07 -0.01 0.01 0.01 -0.00 29 1 -0.14 -0.57 0.14 0.01 -0.03 0.01 0.02 0.02 0.00 46 47 48 A A A Frequencies -- 1252.3103 1269.1758 1295.7993 Red. masses -- 1.2417 1.3337 1.8061 Frc consts -- 1.1473 1.2658 1.7867 IR Inten -- 25.1807 21.5011 24.6652 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.03 0.08 -0.03 2 6 0.01 0.02 0.00 -0.00 -0.03 0.00 0.15 -0.09 0.05 3 6 0.02 -0.04 0.01 0.03 0.06 0.01 0.04 0.05 0.02 4 7 0.01 0.01 0.00 0.01 -0.03 0.00 -0.05 0.03 -0.01 5 6 -0.01 0.02 -0.00 -0.02 -0.01 -0.01 0.03 -0.02 0.01 6 6 0.01 -0.01 0.00 -0.00 0.02 -0.00 -0.05 0.00 -0.02 7 6 -0.01 0.01 -0.00 0.00 -0.03 0.00 -0.04 -0.06 -0.01 8 1 0.02 -0.04 0.01 -0.11 0.14 -0.04 -0.46 0.53 -0.11 9 1 0.04 0.06 0.01 -0.03 -0.04 -0.01 0.01 0.15 -0.00 10 1 -0.16 0.01 -0.04 0.12 -0.01 0.04 0.45 -0.00 0.12 11 7 -0.00 -0.06 -0.03 -0.01 -0.00 0.02 -0.07 -0.04 -0.03 12 6 -0.03 0.06 -0.01 -0.04 0.01 0.02 -0.00 0.02 0.01 13 6 0.02 0.01 -0.01 0.02 0.05 -0.09 0.01 -0.02 0.02 14 6 0.01 -0.06 0.03 -0.04 0.02 0.01 -0.00 -0.01 -0.00 15 6 -0.00 0.05 0.01 0.04 -0.03 0.02 0.02 0.04 -0.00 16 1 -0.36 -0.02 -0.10 -0.02 -0.05 -0.00 0.02 0.05 0.01 17 1 0.34 0.09 0.08 -0.23 -0.02 -0.06 -0.01 -0.01 0.01 18 1 -0.09 0.11 0.03 0.10 -0.20 -0.19 -0.04 0.06 0.05 19 1 0.13 -0.01 0.05 -0.15 0.21 0.13 0.06 -0.05 -0.03 20 8 -0.03 -0.01 -0.02 0.01 -0.03 0.04 -0.01 0.01 -0.02 21 1 0.04 -0.22 0.49 -0.02 0.06 -0.13 0.01 -0.07 0.15 22 1 0.39 0.26 -0.12 0.07 0.07 -0.32 0.07 0.02 0.05 23 1 0.10 -0.13 -0.05 0.55 -0.20 -0.19 -0.08 0.05 0.04 24 1 -0.19 0.17 0.15 -0.35 0.16 0.17 0.19 -0.06 -0.08 25 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 0.01 26 1 0.01 0.01 -0.00 0.02 0.00 -0.01 -0.00 0.00 0.01 27 1 -0.01 -0.00 -0.00 -0.03 -0.04 0.00 -0.04 -0.03 -0.03 28 1 -0.01 -0.02 0.00 -0.00 0.03 0.00 -0.11 -0.15 -0.01 29 1 -0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.05 -0.15 0.08 49 50 51 A A A Frequencies -- 1311.1538 1338.1408 1350.7560 Red. masses -- 3.1251 1.4538 1.4088 Frc consts -- 3.1653 1.5337 1.5144 IR Inten -- 9.8827 17.6656 13.4524 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.07 0.03 -0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.16 -0.01 -0.05 0.00 0.00 0.00 -0.01 0.00 -0.00 3 6 0.06 0.26 0.03 0.00 -0.01 -0.00 0.03 0.04 0.01 4 7 0.05 -0.13 0.01 0.00 0.00 0.00 0.03 -0.05 0.01 5 6 -0.11 -0.05 -0.04 0.00 0.01 0.00 -0.05 0.01 -0.01 6 6 0.05 0.11 0.02 0.00 -0.00 0.00 0.01 0.03 0.00 7 6 0.09 -0.09 0.03 -0.00 0.01 -0.00 0.01 -0.03 0.00 8 1 -0.02 0.08 -0.05 0.02 -0.02 0.01 -0.06 0.07 -0.03 9 1 -0.11 -0.24 -0.02 0.00 -0.00 0.00 -0.01 -0.01 0.00 10 1 0.30 -0.05 0.12 -0.05 0.00 -0.02 -0.08 0.01 -0.02 11 7 0.01 -0.04 -0.03 0.01 0.02 0.01 -0.02 -0.04 -0.02 12 6 -0.03 0.03 0.02 -0.04 -0.00 -0.02 0.02 -0.00 -0.01 13 6 0.01 -0.03 0.03 0.03 0.05 0.08 0.05 0.03 0.06 14 6 -0.00 -0.04 -0.00 0.05 -0.09 -0.11 -0.03 0.07 0.01 15 6 0.04 0.04 0.01 -0.02 0.00 0.04 -0.09 0.01 -0.01 16 1 -0.34 0.03 -0.06 0.28 -0.04 0.03 0.54 0.01 0.07 17 1 -0.09 0.04 -0.03 -0.29 0.06 -0.06 0.36 -0.01 0.12 18 1 -0.15 0.18 0.09 -0.11 0.18 0.12 0.18 -0.26 -0.13 19 1 0.12 -0.09 -0.04 -0.36 0.48 0.27 0.03 -0.09 -0.10 20 8 -0.01 0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 21 1 0.02 -0.07 0.15 0.02 -0.10 0.22 0.01 -0.08 0.19 22 1 0.06 0.01 0.12 0.10 0.08 -0.34 -0.10 -0.11 -0.47 23 1 -0.06 0.05 0.03 -0.05 -0.01 -0.01 -0.22 0.06 0.07 24 1 0.36 -0.14 -0.15 0.27 -0.09 -0.07 -0.15 0.06 0.06 25 7 -0.02 0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 1 -0.03 -0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 27 1 0.05 0.00 0.05 0.01 0.01 -0.00 -0.00 -0.01 0.00 28 1 0.19 0.27 -0.04 0.01 -0.00 -0.01 -0.00 -0.00 0.00 29 1 0.11 0.23 -0.07 0.00 -0.01 0.01 -0.01 -0.00 -0.00 52 53 54 A A A Frequencies -- 1367.0093 1389.4121 1397.3277 Red. masses -- 2.1268 1.3930 1.4389 Frc consts -- 2.3417 1.5844 1.6553 IR Inten -- 44.5565 5.4216 25.7225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.02 -0.01 0.00 -0.01 -0.03 -0.06 -0.01 2 6 -0.01 -0.04 -0.00 0.02 -0.00 0.00 0.04 0.01 0.00 3 6 -0.11 0.03 -0.03 -0.00 -0.03 -0.01 0.01 -0.01 0.00 4 7 -0.10 0.12 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 0.09 -0.07 0.02 0.02 0.01 0.01 -0.00 0.02 0.00 6 6 -0.02 -0.06 -0.01 -0.01 -0.01 -0.00 -0.01 -0.02 -0.00 7 6 0.02 0.04 0.00 -0.02 0.02 -0.01 -0.01 -0.01 -0.00 8 1 0.12 -0.11 0.05 0.02 -0.04 0.01 -0.07 0.08 -0.02 9 1 0.05 0.07 0.01 -0.01 -0.02 -0.00 0.03 0.07 0.01 10 1 0.63 -0.05 0.17 -0.13 0.01 -0.04 0.01 0.02 -0.00 11 7 0.13 -0.06 0.01 0.02 0.06 0.02 0.02 -0.02 -0.00 12 6 -0.02 0.01 -0.00 -0.10 0.01 0.00 -0.07 0.03 0.03 13 6 0.03 0.03 0.05 0.02 -0.04 0.06 -0.05 -0.04 -0.07 14 6 -0.03 0.00 -0.00 -0.05 0.07 0.03 0.05 -0.00 0.01 15 6 -0.02 0.01 0.01 0.03 -0.03 -0.01 -0.11 0.01 -0.02 16 1 -0.04 -0.03 -0.04 -0.20 -0.03 -0.03 0.41 0.01 0.05 17 1 0.05 0.03 0.02 -0.04 -0.05 -0.02 0.34 0.01 0.11 18 1 -0.02 -0.02 -0.06 0.08 -0.14 -0.10 0.06 -0.01 0.08 19 1 0.03 -0.08 -0.06 0.15 -0.28 -0.20 -0.03 0.10 0.08 20 8 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.02 21 1 0.01 -0.03 0.07 0.01 -0.02 0.04 -0.01 0.06 -0.15 22 1 -0.07 -0.06 -0.31 0.14 0.00 -0.44 0.21 0.15 0.31 23 1 -0.08 -0.05 0.02 0.25 -0.09 -0.12 0.31 -0.06 -0.11 24 1 -0.13 0.06 0.06 0.59 -0.20 -0.15 0.28 -0.08 -0.05 25 7 -0.01 0.01 -0.01 0.00 0.00 0.01 -0.01 0.01 0.01 26 1 -0.01 -0.02 -0.01 0.03 0.03 -0.01 0.09 0.04 -0.04 27 1 0.05 0.03 0.03 -0.03 -0.02 -0.01 -0.05 -0.06 0.02 28 1 0.17 0.38 -0.03 -0.01 -0.06 -0.02 0.06 0.24 -0.02 29 1 0.10 0.28 -0.09 0.05 0.00 0.03 0.21 0.33 -0.07 55 56 57 A A A Frequencies -- 1407.7730 1412.8053 1441.2507 Red. masses -- 1.4060 1.5069 1.5131 Frc consts -- 1.6417 1.7722 1.8519 IR Inten -- 44.4814 84.7985 5.5765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.07 -0.02 -0.09 -0.04 -0.00 0.01 0.00 2 6 0.05 0.02 0.02 0.04 0.02 -0.00 -0.00 -0.01 0.00 3 6 0.07 -0.05 0.01 0.06 -0.05 0.01 0.00 -0.00 -0.00 4 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 5 6 0.01 0.03 0.00 0.00 0.03 0.00 0.01 -0.00 0.00 6 6 -0.01 -0.02 -0.00 -0.01 -0.02 -0.00 0.00 -0.00 0.00 7 6 -0.02 -0.00 -0.01 -0.01 -0.01 -0.00 -0.01 0.01 -0.00 8 1 -0.09 0.08 -0.01 -0.08 0.08 -0.03 0.04 -0.05 0.01 9 1 0.02 0.06 0.01 0.02 0.06 0.01 -0.01 -0.03 -0.00 10 1 -0.09 0.03 -0.03 -0.06 0.03 -0.02 -0.02 -0.01 -0.01 11 7 -0.07 0.03 -0.00 -0.09 0.03 -0.01 0.02 0.02 0.01 12 6 0.01 -0.01 -0.00 0.04 -0.03 -0.02 -0.07 -0.01 0.01 13 6 0.01 -0.00 0.00 0.03 0.02 0.02 0.16 0.06 -0.07 14 6 -0.01 0.01 0.00 -0.02 0.00 -0.00 -0.03 -0.01 0.01 15 6 0.03 -0.00 -0.00 0.06 -0.01 0.01 -0.01 -0.01 0.00 16 1 -0.03 0.00 0.01 -0.16 0.01 -0.00 0.03 -0.01 0.01 17 1 -0.07 -0.03 -0.02 -0.18 -0.01 -0.06 0.01 0.01 -0.00 18 1 0.02 -0.03 -0.01 -0.01 -0.01 -0.03 0.10 -0.20 -0.10 19 1 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.05 0.13 0.10 20 8 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.05 0.01 -0.03 21 1 0.00 -0.01 0.02 0.01 -0.05 0.11 0.03 -0.21 0.47 22 1 -0.01 -0.02 -0.03 -0.13 -0.10 -0.05 -0.42 -0.31 0.49 23 1 -0.00 0.01 0.01 -0.18 0.09 0.06 0.17 -0.10 -0.08 24 1 -0.02 0.00 -0.01 -0.11 0.04 0.04 0.10 -0.10 -0.08 25 7 -0.01 -0.01 -0.07 -0.02 0.03 0.05 0.00 -0.00 -0.00 26 1 -0.26 -0.20 0.08 0.26 0.12 -0.10 -0.01 -0.00 0.01 27 1 0.30 0.21 0.05 -0.20 -0.19 0.02 0.01 0.01 -0.00 28 1 0.47 0.63 -0.12 -0.11 0.16 0.05 0.02 -0.02 -0.01 29 1 -0.19 -0.09 -0.01 0.41 0.61 -0.15 -0.01 -0.04 0.02 58 59 60 A A A Frequencies -- 1478.1432 1498.8218 1512.6420 Red. masses -- 3.1972 2.1308 1.1177 Frc consts -- 4.1158 2.8203 1.5067 IR Inten -- 422.9803 2.2533 1.0581 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.00 0.05 -0.01 0.01 0.00 -0.00 0.00 2 6 -0.14 -0.10 -0.03 -0.09 0.09 -0.03 0.01 0.00 0.00 3 6 0.28 -0.08 0.06 0.01 -0.11 -0.00 -0.02 0.01 -0.00 4 7 -0.11 0.13 -0.03 0.07 0.02 0.02 0.00 -0.01 0.00 5 6 -0.02 -0.07 -0.01 -0.16 0.06 -0.04 0.01 0.00 0.00 6 6 0.10 0.03 0.03 -0.01 -0.13 -0.00 -0.01 0.00 -0.00 7 6 -0.05 0.08 -0.01 0.09 -0.00 0.03 0.00 -0.01 0.00 8 1 0.31 -0.43 0.07 -0.05 0.23 -0.03 -0.02 0.02 -0.00 9 1 -0.01 -0.26 -0.01 0.27 0.46 0.08 -0.01 0.01 -0.00 10 1 0.41 -0.06 0.11 0.59 0.09 0.18 -0.05 0.00 -0.01 11 7 -0.13 0.01 -0.02 -0.01 0.04 0.01 0.01 -0.00 0.00 12 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.00 13 6 -0.02 -0.02 -0.01 0.01 -0.00 -0.00 -0.01 0.01 0.00 14 6 0.00 0.01 -0.01 -0.00 0.01 0.00 -0.07 -0.00 -0.06 15 6 -0.01 0.02 -0.01 0.00 -0.02 -0.00 0.01 0.00 -0.00 16 1 0.19 -0.05 -0.05 -0.01 0.00 0.02 -0.01 -0.05 -0.07 17 1 0.07 -0.14 0.08 -0.01 0.01 -0.02 -0.04 -0.08 0.02 18 1 0.06 -0.06 0.12 0.03 -0.04 0.01 0.16 -0.26 0.60 19 1 0.11 0.05 0.02 0.02 0.01 0.00 0.62 0.29 0.13 20 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 1 -0.00 0.02 -0.03 0.00 -0.01 0.02 0.00 0.01 -0.05 22 1 0.09 0.05 -0.00 -0.01 -0.01 0.01 0.00 0.02 -0.05 23 1 0.10 0.18 -0.04 0.05 0.01 -0.03 0.00 0.09 -0.01 24 1 0.13 0.06 0.14 0.08 -0.01 0.01 0.00 0.04 0.08 25 7 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 1 0.02 0.01 -0.01 -0.02 -0.02 0.01 -0.00 -0.00 0.00 27 1 -0.02 -0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 28 1 0.07 -0.19 -0.06 -0.20 -0.03 0.16 -0.03 0.03 0.03 29 1 0.11 -0.03 0.09 -0.23 -0.09 -0.14 -0.04 0.00 -0.03 61 62 63 A A A Frequencies -- 1517.2575 1537.0706 1548.3450 Red. masses -- 1.1352 1.0860 1.1114 Frc consts -- 1.5397 1.5118 1.5698 IR Inten -- 2.4944 1.1430 5.3359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 2 6 -0.01 0.03 -0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.00 3 6 -0.02 -0.00 -0.00 -0.01 0.01 -0.00 0.03 -0.01 0.01 4 7 0.03 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.00 5 6 -0.03 0.02 -0.01 0.01 -0.01 0.00 -0.01 -0.00 -0.00 6 6 -0.01 -0.04 -0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 7 6 0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 8 1 -0.00 0.05 -0.00 -0.01 -0.00 -0.00 0.03 -0.04 0.01 9 1 0.06 0.11 0.02 -0.02 -0.02 -0.00 0.01 -0.02 0.00 10 1 0.08 0.02 0.03 -0.03 -0.01 -0.01 0.05 -0.00 0.01 11 7 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.00 0.00 12 6 0.00 -0.02 -0.01 -0.03 -0.04 -0.02 0.02 0.05 0.02 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 15 6 0.00 -0.01 -0.00 0.01 -0.05 -0.01 0.00 -0.06 -0.02 16 1 -0.02 0.03 0.03 -0.06 0.32 0.35 -0.04 0.35 0.39 17 1 -0.01 0.04 -0.02 0.06 0.42 -0.20 0.07 0.45 -0.22 18 1 0.01 -0.01 0.03 -0.01 0.00 -0.02 0.04 -0.07 0.11 19 1 0.03 0.02 0.01 -0.02 -0.01 -0.00 0.11 0.06 0.02 20 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 1 0.00 -0.00 -0.00 0.00 -0.01 0.02 0.00 0.01 -0.03 22 1 -0.02 -0.01 0.00 -0.01 -0.01 0.01 0.03 0.03 -0.04 23 1 0.00 0.11 -0.01 0.11 0.49 -0.09 -0.08 -0.44 0.08 24 1 -0.02 0.05 0.11 0.20 0.18 0.44 -0.16 -0.15 -0.39 25 7 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 1 0.01 0.01 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.01 27 1 0.00 0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 28 1 0.48 -0.30 -0.39 -0.06 0.05 0.05 0.03 -0.02 -0.02 29 1 0.49 -0.10 0.45 -0.09 -0.00 -0.06 0.05 0.01 0.03 64 65 66 A A A Frequencies -- 1611.6379 1651.4382 1702.4252 Red. masses -- 6.2943 5.3259 1.0881 Frc consts -- 9.6323 8.5578 1.8581 IR Inten -- 38.4470 101.1149 14.7591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.00 0.02 -0.01 0.01 -0.00 0.03 -0.01 2 6 0.15 0.17 0.03 -0.25 0.15 -0.07 -0.00 -0.00 -0.00 3 6 -0.15 -0.27 -0.04 0.09 -0.09 0.02 -0.00 -0.00 -0.00 4 7 0.02 0.15 0.01 -0.15 0.11 -0.04 -0.00 0.00 -0.00 5 6 -0.20 -0.16 -0.06 0.27 -0.02 0.08 0.00 -0.00 0.00 6 6 0.19 0.37 0.06 -0.14 0.08 -0.04 -0.00 0.00 -0.00 7 6 -0.03 -0.23 -0.00 0.25 -0.27 0.07 0.01 -0.00 0.00 8 1 -0.22 0.03 -0.06 -0.27 0.49 -0.10 -0.01 0.02 -0.01 9 1 -0.19 -0.49 -0.06 -0.14 0.14 -0.04 -0.00 0.00 -0.00 10 1 0.34 -0.17 0.09 -0.39 -0.02 -0.12 -0.01 -0.00 -0.00 11 7 0.04 0.04 0.02 -0.00 0.00 0.01 0.00 -0.00 0.00 12 6 -0.01 -0.00 -0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 13 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 16 1 -0.02 -0.03 -0.02 0.04 0.04 0.06 -0.00 -0.00 -0.00 17 1 -0.01 -0.02 0.00 0.03 0.04 -0.02 -0.00 -0.00 0.00 18 1 0.01 -0.02 0.00 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 19 1 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 1 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 22 1 -0.02 -0.01 -0.01 0.02 0.01 -0.01 -0.00 -0.00 0.00 23 1 0.01 -0.02 -0.01 0.03 -0.08 0.00 0.00 0.00 -0.00 24 1 0.01 -0.01 -0.01 0.01 -0.03 -0.07 0.01 0.00 0.00 25 7 -0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.07 -0.01 -0.00 26 1 0.01 0.01 -0.01 -0.06 -0.02 0.03 0.59 -0.13 -0.36 27 1 0.02 0.02 0.00 -0.05 -0.02 -0.03 0.55 0.08 0.43 28 1 0.10 0.08 -0.07 0.06 -0.16 -0.04 -0.05 -0.05 0.01 29 1 0.06 0.00 0.06 0.05 -0.10 0.08 -0.04 -0.04 0.01 67 68 69 A A A Frequencies -- 3019.6615 3040.1073 3053.5080 Red. masses -- 1.0837 1.0618 1.0603 Frc consts -- 5.8223 5.7818 5.8246 IR Inten -- 48.2669 16.5605 47.8975 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.05 0.03 -0.02 0.02 -0.01 0.02 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 11 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 0.00 0.01 -0.00 -0.01 -0.03 -0.00 -0.02 -0.04 -0.01 13 6 0.05 -0.07 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 14 6 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.02 0.01 -0.03 15 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 16 1 0.00 0.00 -0.00 0.00 0.03 -0.03 0.02 0.18 -0.17 17 1 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.02 0.02 0.06 18 1 0.07 0.05 -0.01 0.04 0.03 -0.00 0.18 0.12 -0.02 19 1 0.00 -0.08 0.12 0.00 -0.05 0.07 0.01 -0.21 0.32 20 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 1 -0.54 0.79 -0.05 -0.08 0.11 -0.01 -0.03 0.04 -0.00 23 1 -0.03 -0.00 -0.08 0.08 0.00 0.23 0.15 0.01 0.43 24 1 -0.03 -0.17 0.10 0.06 0.31 -0.17 0.09 0.50 -0.28 25 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 1 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.01 27 1 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 28 1 -0.03 0.01 -0.04 0.38 -0.10 0.62 -0.20 0.05 -0.33 29 1 -0.02 0.02 0.03 0.25 -0.21 -0.37 -0.09 0.08 0.14 70 71 72 A A A Frequencies -- 3060.6933 3061.4241 3080.3365 Red. masses -- 1.0604 1.0675 1.1014 Frc consts -- 5.8530 5.8945 6.1575 IR Inten -- 56.0264 28.7530 18.7729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.02 -0.08 2 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 7 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 0.01 0.01 0.01 0.01 0.02 0.01 0.00 -0.01 0.02 13 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 14 6 -0.04 0.00 -0.04 -0.01 0.01 -0.02 0.00 0.00 0.00 15 6 -0.00 0.03 -0.00 0.00 -0.05 0.02 0.00 0.00 -0.00 16 1 -0.03 -0.31 0.30 0.06 0.55 -0.53 -0.00 -0.00 0.00 17 1 0.06 -0.10 -0.24 -0.06 0.09 0.23 -0.00 0.00 0.00 18 1 0.43 0.29 -0.03 0.07 0.05 -0.01 -0.02 -0.01 0.00 19 1 0.01 -0.33 0.50 0.01 -0.19 0.30 -0.00 0.01 -0.02 20 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 22 1 0.10 -0.15 0.01 0.08 -0.11 0.01 -0.02 0.02 -0.00 23 1 -0.06 -0.01 -0.18 -0.09 -0.01 -0.25 -0.06 -0.01 -0.15 24 1 -0.03 -0.14 0.08 -0.05 -0.27 0.15 0.04 0.19 -0.10 25 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 26 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 27 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 28 1 0.04 -0.01 0.07 0.07 -0.02 0.12 0.26 -0.08 0.40 29 1 0.01 -0.01 -0.01 0.02 -0.02 -0.03 -0.44 0.36 0.60 73 74 75 A A A Frequencies -- 3096.4987 3102.6237 3116.5846 Red. masses -- 1.1072 1.1013 1.1038 Frc consts -- 6.2551 6.2463 6.3169 IR Inten -- 22.5247 35.2303 35.2425 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.01 0.04 -0.08 0.00 -0.00 0.01 -0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 -0.01 -0.01 0.00 -0.05 -0.06 0.04 0.01 0.02 -0.02 15 6 -0.00 -0.00 0.00 0.01 -0.02 -0.03 0.02 -0.01 -0.08 16 1 0.00 0.01 -0.01 0.00 0.01 -0.02 -0.02 -0.29 0.25 17 1 0.00 -0.00 -0.00 -0.10 0.16 0.34 -0.21 0.35 0.74 18 1 0.10 0.07 -0.01 0.64 0.42 -0.03 -0.19 -0.12 0.01 19 1 -0.00 0.02 -0.04 -0.02 0.26 -0.41 0.01 -0.15 0.23 20 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 1 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 22 1 0.03 -0.04 0.00 -0.01 0.01 -0.00 0.01 -0.02 0.00 23 1 0.27 0.05 0.71 -0.04 -0.01 -0.09 0.01 0.00 0.03 24 1 -0.10 -0.49 0.25 0.01 0.05 -0.03 -0.01 -0.03 0.02 25 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 26 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 28 1 0.09 -0.03 0.14 -0.01 0.00 -0.01 0.01 -0.00 0.01 29 1 -0.11 0.09 0.15 0.01 -0.01 -0.01 -0.00 0.00 0.01 76 77 78 A A A Frequencies -- 3162.1974 3185.1891 3213.0938 Red. masses -- 1.0889 1.0874 1.0957 Frc consts -- 6.4154 6.4998 6.6649 IR Inten -- 32.7820 16.2359 26.7525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 -0.08 -0.00 0.00 -0.01 -0.00 0.00 0.02 0.00 6 6 -0.01 0.01 -0.00 0.02 -0.01 0.01 -0.07 0.04 -0.02 7 6 0.00 0.00 0.00 -0.06 -0.05 -0.01 -0.02 -0.02 -0.00 8 1 -0.04 -0.03 -0.01 0.75 0.56 0.16 0.24 0.18 0.05 9 1 0.18 -0.09 0.05 -0.25 0.12 -0.07 0.81 -0.40 0.22 10 1 -0.04 0.97 0.03 -0.00 0.11 0.00 0.00 -0.18 -0.01 11 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 16 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 23 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 24 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 25 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 1 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 27 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 28 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3469.0565 3557.2849 3736.4906 Red. masses -- 1.0490 1.0929 1.0660 Frc consts -- 7.4376 8.1485 8.7689 IR Inten -- 0.5974 0.0982 10.2882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 10 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 17 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 19 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 20 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.02 0.00 21 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.94 0.33 0.02 22 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 23 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 24 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 7 -0.05 0.02 -0.00 0.00 -0.02 -0.08 0.00 0.00 0.00 26 1 0.32 0.02 0.59 0.38 -0.01 0.63 -0.00 -0.00 -0.00 27 1 0.42 -0.29 -0.53 -0.40 0.28 0.46 -0.00 -0.00 0.00 28 1 0.00 -0.00 0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 29 1 0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 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 6 and mass 12.00000 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 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 7 and mass 14.00307 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Molecular mass: 193.12151 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1647.278352 3781.363698 4830.616816 X 0.999917 0.009463 0.008727 Y -0.009489 0.999951 0.002894 Z -0.008699 -0.002977 0.999958 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05258 0.02291 0.01793 Rotational constants (GHZ): 1.09559 0.47727 0.37360 Zero-point vibrational energy 655962.2 (Joules/Mol) 156.77873 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.88 87.21 144.83 188.62 223.23 (Kelvin) 264.29 323.35 345.84 420.87 448.82 510.94 513.66 535.48 597.71 631.53 666.69 779.26 819.88 859.04 944.03 1031.56 1111.98 1128.87 1142.71 1197.47 1256.26 1294.21 1302.59 1312.22 1361.39 1386.30 1397.87 1421.11 1429.41 1470.84 1537.01 1555.63 1588.57 1644.10 1648.64 1691.75 1713.42 1725.39 1735.30 1754.75 1801.80 1826.06 1864.37 1886.46 1925.29 1943.44 1966.82 1999.05 2010.44 2025.47 2032.71 2073.64 2126.72 2156.47 2176.35 2183.00 2211.50 2227.72 2318.79 2376.05 2449.41 4344.62 4374.04 4393.32 4403.65 4404.71 4431.92 4455.17 4463.98 4484.07 4549.70 4582.78 4622.93 4991.20 5118.14 5375.98 Zero-point correction= 0.249843 (Hartree/Particle) Thermal correction to Energy= 0.262590 Thermal correction to Enthalpy= 0.263534 Thermal correction to Gibbs Free Energy= 0.210515 Sum of electronic and zero-point Energies= -629.295965 Sum of electronic and thermal Energies= -629.283218 Sum of electronic and thermal Enthalpies= -629.282274 Sum of electronic and thermal Free Energies= -629.335292 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 164.778 49.798 111.587 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.680 Rotational 0.889 2.981 31.776 Vibrational 163.000 43.836 38.131 Vibration 1 0.595 1.979 4.991 Vibration 2 0.597 1.973 4.437 Vibration 3 0.604 1.949 3.441 Vibration 4 0.612 1.922 2.930 Vibration 5 0.620 1.897 2.608 Vibration 6 0.631 1.862 2.291 Vibration 7 0.649 1.803 1.921 Vibration 8 0.657 1.779 1.800 Vibration 9 0.688 1.688 1.459 Vibration 10 0.700 1.651 1.352 Vibration 11 0.731 1.565 1.143 Vibration 12 0.732 1.561 1.135 Vibration 13 0.744 1.529 1.071 Vibration 14 0.779 1.437 0.908 Vibration 15 0.799 1.385 0.830 Vibration 16 0.821 1.331 0.756 Vibration 17 0.897 1.158 0.562 Vibration 18 0.926 1.096 0.505 Vibration 19 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.147819D-96 -96.830269 -222.959934 Total V=0 0.122842D+19 18.089347 41.652260 Vib (Bot) 0.713635-111 -111.146524 -255.924328 Vib (Bot) 1 0.451633D+01 0.654785 1.507699 Vib (Bot) 2 0.340645D+01 0.532302 1.225671 Vib (Bot) 3 0.203854D+01 0.309319 0.712233 Vib (Bot) 4 0.155466D+01 0.191635 0.441255 Vib (Bot) 5 0.130492D+01 0.115584 0.266143 Vib (Bot) 6 0.109200D+01 0.038222 0.088010 Vib (Bot) 7 0.878375D+00 -0.056320 -0.129682 Vib (Bot) 8 0.815603D+00 -0.088521 -0.203828 Vib (Bot) 9 0.652846D+00 -0.185190 -0.426415 Vib (Bot) 10 0.605482D+00 -0.217898 -0.501730 Vib (Bot) 11 0.517805D+00 -0.285834 -0.658157 Vib (Bot) 12 0.514420D+00 -0.288682 -0.664716 Vib (Bot) 13 0.488449D+00 -0.311180 -0.716519 Vib (Bot) 14 0.424143D+00 -0.372488 -0.857685 Vib (Bot) 15 0.394177D+00 -0.404309 -0.930956 Vib (Bot) 16 0.366039D+00 -0.436473 -1.005016 Vib (Bot) 17 0.292076D+00 -0.534504 -1.230740 Vib (Bot) 18 0.270124D+00 -0.568437 -1.308875 Vib (Bot) 19 0.250847D+00 -0.600590 -1.382911 Vib (V=0) 0.593051D+04 3.773092 8.687866 Vib (V=0) 1 0.504392D+01 0.702768 1.618184 Vib (V=0) 2 0.394295D+01 0.595821 1.371929 Vib (V=0) 3 0.259896D+01 0.414800 0.955112 Vib (V=0) 4 0.213308D+01 0.329008 0.757568 Vib (V=0) 5 0.189743D+01 0.278167 0.640502 Vib (V=0) 6 0.170103D+01 0.230711 0.531231 Vib (V=0) 7 0.151071D+01 0.179182 0.412582 Vib (V=0) 8 0.145667D+01 0.163360 0.376150 Vib (V=0) 9 0.132232D+01 0.121336 0.279386 Vib (V=0) 10 0.128524D+01 0.108986 0.250949 Vib (V=0) 11 0.121981D+01 0.086291 0.198692 Vib (V=0) 12 0.121738D+01 0.085425 0.196697 Vib (V=0) 13 0.119899D+01 0.078814 0.181477 Vib (V=0) 14 0.115567D+01 0.062832 0.144676 Vib (V=0) 15 0.113669D+01 0.055642 0.128121 Vib (V=0) 16 0.111966D+01 0.049088 0.113029 Vib (V=0) 17 0.107906D+01 0.033045 0.076089 Vib (V=0) 18 0.106830D+01 0.028694 0.066070 Vib (V=0) 19 0.105940D+01 0.025059 0.057699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.105487D+09 8.023200 18.474100 Rotational 0.196361D+07 6.293055 14.490294 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005723 -0.000001010 0.000002257 2 6 -0.000002668 0.000001014 -0.000002294 3 6 0.000001716 -0.000005743 0.000004801 4 7 0.000002398 0.000002153 -0.000004401 5 6 -0.000000824 0.000003799 -0.000000811 6 6 -0.000000353 0.000002137 0.000000718 7 6 0.000002517 0.000000036 -0.000000970 8 1 -0.000000498 0.000000574 0.000000379 9 1 0.000000026 -0.000000681 -0.000000507 10 1 0.000000934 0.000001584 -0.000000718 11 7 -0.000006716 0.000006309 0.000002430 12 6 0.000001741 -0.000001695 -0.000007789 13 6 0.000005346 0.000005232 0.000002640 14 6 -0.000003990 -0.000004988 -0.000003806 15 6 0.000009770 0.000000939 0.000000609 16 1 -0.000002333 0.000000679 0.000002180 17 1 -0.000001040 -0.000001431 -0.000000714 18 1 -0.000000985 -0.000001195 -0.000000146 19 1 -0.000001000 0.000000198 0.000000318 20 8 -0.000001219 -0.000008720 0.000002662 21 1 -0.000002115 0.000004284 -0.000000595 22 1 -0.000001745 -0.000001096 0.000000436 23 1 -0.000001567 -0.000000879 0.000002440 24 1 0.000001710 -0.000001169 0.000004706 25 7 -0.000002676 0.000002648 -0.000003967 26 1 0.000000241 -0.000001101 -0.000000368 27 1 -0.000000556 -0.000000156 0.000001207 28 1 0.000000323 -0.000001258 -0.000000399 29 1 -0.000002161 -0.000000465 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009770 RMS 0.000002941 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007175 RMS 0.000001394 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00190 0.00286 0.00346 0.00495 0.00542 Eigenvalues --- 0.00659 0.01124 0.01591 0.01783 0.02006 Eigenvalues --- 0.02102 0.02200 0.02654 0.02729 0.02819 Eigenvalues --- 0.03192 0.03503 0.03968 0.04227 0.04613 Eigenvalues --- 0.04765 0.04917 0.05085 0.05191 0.05407 Eigenvalues --- 0.05493 0.06115 0.07083 0.07545 0.07745 Eigenvalues --- 0.08095 0.09455 0.09663 0.09995 0.10991 Eigenvalues --- 0.12219 0.12426 0.12947 0.13418 0.15027 Eigenvalues --- 0.16135 0.17276 0.18960 0.19181 0.20209 Eigenvalues --- 0.21121 0.21191 0.22031 0.22822 0.24006 Eigenvalues --- 0.24671 0.25011 0.26514 0.28004 0.30218 Eigenvalues --- 0.30869 0.31775 0.32193 0.32774 0.33020 Eigenvalues --- 0.33173 0.33253 0.33518 0.34062 0.34326 Eigenvalues --- 0.34866 0.35162 0.35916 0.36454 0.36621 Eigenvalues --- 0.37357 0.38013 0.41615 0.44159 0.44387 Eigenvalues --- 0.46275 0.47543 0.50292 0.52264 0.56326 Eigenvalues --- 0.56987 Angle between quadratic step and forces= 70.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016983 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89075 0.00000 0.00000 -0.00000 -0.00000 2.89075 R2 2.76254 0.00000 0.00000 0.00003 0.00003 2.76256 R3 2.07452 -0.00000 0.00000 -0.00000 -0.00000 2.07452 R4 2.07170 -0.00000 0.00000 0.00000 0.00000 2.07170 R5 2.69753 0.00000 0.00000 0.00001 0.00001 2.69753 R6 2.62740 -0.00000 0.00000 -0.00000 -0.00000 2.62740 R7 2.53909 -0.00000 0.00000 -0.00001 -0.00001 2.53908 R8 2.63117 -0.00000 0.00000 -0.00001 -0.00001 2.63116 R9 2.52612 0.00000 0.00000 0.00000 0.00000 2.52612 R10 2.62300 0.00000 0.00000 0.00000 0.00000 2.62301 R11 2.05890 -0.00000 0.00000 -0.00000 -0.00000 2.05890 R12 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R13 2.05115 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R14 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R15 2.79423 0.00000 0.00000 0.00002 0.00002 2.79426 R16 2.78364 0.00000 0.00000 0.00002 0.00002 2.78366 R17 2.89897 -0.00000 0.00000 -0.00001 -0.00001 2.89896 R18 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 R19 2.07101 -0.00000 0.00000 -0.00001 -0.00001 2.07100 R20 2.90090 -0.00000 0.00000 -0.00003 -0.00003 2.90088 R21 2.69811 0.00000 0.00000 0.00001 0.00001 2.69812 R22 2.07843 -0.00000 0.00000 -0.00000 -0.00000 2.07843 R23 2.88921 -0.00000 0.00000 -0.00001 -0.00001 2.88920 R24 2.07107 -0.00000 0.00000 0.00000 0.00000 2.07107 R25 2.07319 0.00000 0.00000 -0.00000 -0.00000 2.07319 R26 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R27 2.06649 -0.00000 0.00000 -0.00000 -0.00000 2.06649 R28 1.83346 -0.00000 0.00000 -0.00000 -0.00000 1.83345 R29 1.92399 0.00000 0.00000 0.00000 0.00000 1.92399 R30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A1 2.05495 -0.00000 0.00000 -0.00002 -0.00002 2.05493 A2 1.87974 -0.00000 0.00000 -0.00001 -0.00001 1.87973 A3 1.93659 0.00000 0.00000 0.00003 0.00003 1.93662 A4 1.87733 0.00000 0.00000 0.00001 0.00001 1.87733 A5 1.85936 -0.00000 0.00000 -0.00001 -0.00001 1.85935 A6 1.84432 0.00000 0.00000 0.00001 0.00001 1.84433 A7 2.13348 0.00000 0.00000 -0.00000 -0.00000 2.13347 A8 2.11264 0.00000 0.00000 0.00001 0.00001 2.11265 A9 2.03300 -0.00000 0.00000 -0.00001 -0.00001 2.03299 A10 2.13360 0.00000 0.00000 0.00001 0.00001 2.13361 A11 2.13123 -0.00000 0.00000 -0.00002 -0.00002 2.13121 A12 2.01693 -0.00000 0.00000 0.00001 0.00001 2.01694 A13 2.07733 -0.00000 0.00000 -0.00001 -0.00001 2.07732 A14 2.15530 0.00000 0.00000 -0.00000 -0.00000 2.15530 A15 2.01925 -0.00000 0.00000 -0.00001 -0.00001 2.01925 A16 2.10862 0.00000 0.00000 0.00001 0.00001 2.10863 A17 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 A18 2.11563 0.00000 0.00000 0.00001 0.00001 2.11564 A19 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A20 2.11677 0.00000 0.00000 0.00000 0.00000 2.11677 A21 2.07685 0.00000 0.00000 0.00001 0.00001 2.07685 A22 2.08871 -0.00000 0.00000 -0.00001 -0.00001 2.08870 A23 2.13266 -0.00000 0.00000 -0.00004 -0.00004 2.13262 A24 2.06316 0.00000 0.00000 0.00001 0.00001 2.06317 A25 1.91937 -0.00000 0.00000 -0.00001 -0.00001 1.91936 A26 1.83650 0.00000 0.00000 0.00000 0.00000 1.83651 A27 1.95373 -0.00000 0.00000 -0.00002 -0.00002 1.95371 A28 1.94737 -0.00000 0.00000 -0.00001 -0.00001 1.94736 A29 1.91092 0.00000 0.00000 0.00002 0.00002 1.91094 A30 1.92146 -0.00000 0.00000 -0.00001 -0.00001 1.92145 A31 1.89336 0.00000 0.00000 0.00002 0.00002 1.89338 A32 1.79641 -0.00000 0.00000 -0.00001 -0.00001 1.79640 A33 1.86732 0.00000 0.00000 0.00001 0.00001 1.86733 A34 1.94302 -0.00000 0.00000 -0.00001 -0.00001 1.94301 A35 1.95319 0.00000 0.00000 0.00001 0.00001 1.95320 A36 1.97106 0.00000 0.00000 0.00000 0.00000 1.97106 A37 1.92663 -0.00000 0.00000 -0.00001 -0.00001 1.92662 A38 1.78593 0.00000 0.00000 0.00002 0.00002 1.78595 A39 1.96630 -0.00000 0.00000 0.00000 0.00000 1.96630 A40 1.91688 0.00000 0.00000 -0.00000 -0.00000 1.91688 A41 1.97267 -0.00000 0.00000 -0.00000 -0.00000 1.97267 A42 1.93581 -0.00000 0.00000 -0.00002 -0.00002 1.93579 A43 1.88550 0.00000 0.00000 -0.00000 -0.00000 1.88549 A44 1.79226 -0.00000 0.00000 -0.00000 -0.00000 1.79226 A45 1.94128 -0.00000 0.00000 -0.00002 -0.00002 1.94126 A46 1.92552 -0.00000 0.00000 -0.00001 -0.00001 1.92551 A47 1.93866 0.00000 0.00000 0.00004 0.00004 1.93869 A48 1.98714 0.00000 0.00000 0.00000 0.00000 1.98714 A49 1.87935 -0.00000 0.00000 -0.00001 -0.00001 1.87934 A50 1.88019 -0.00001 0.00000 -0.00004 -0.00004 1.88015 A51 1.93150 -0.00000 0.00000 -0.00002 -0.00002 1.93148 A52 1.92474 -0.00000 0.00000 -0.00002 -0.00002 1.92473 A53 1.85821 0.00000 0.00000 -0.00001 -0.00001 1.85820 D1 -2.82259 0.00000 0.00000 0.00031 0.00031 -2.82229 D2 0.21877 0.00000 0.00000 0.00027 0.00027 0.21904 D3 -0.69823 0.00000 0.00000 0.00029 0.00029 -0.69793 D4 2.34313 0.00000 0.00000 0.00026 0.00026 2.34339 D5 1.31251 0.00000 0.00000 0.00032 0.00032 1.31283 D6 -1.92931 0.00000 0.00000 0.00029 0.00029 -1.92903 D7 -1.14412 -0.00000 0.00000 -0.00025 -0.00025 -1.14437 D8 0.90734 -0.00000 0.00000 -0.00029 -0.00029 0.90705 D9 3.01346 -0.00000 0.00000 -0.00023 -0.00023 3.01323 D10 -1.21827 -0.00000 0.00000 -0.00027 -0.00027 -1.21853 D11 1.04257 -0.00000 0.00000 -0.00024 -0.00024 1.04233 D12 3.09403 -0.00000 0.00000 -0.00027 -0.00027 3.09375 D13 2.94732 -0.00000 0.00000 -0.00018 -0.00018 2.94714 D14 -0.13431 -0.00000 0.00000 -0.00015 -0.00015 -0.13446 D15 -0.09835 -0.00000 0.00000 -0.00014 -0.00014 -0.09849 D16 3.10321 -0.00000 0.00000 -0.00011 -0.00011 3.10309 D17 -3.00406 0.00000 0.00000 0.00010 0.00010 -3.00396 D18 0.09267 0.00000 0.00000 0.00008 0.00008 0.09276 D19 0.04283 0.00000 0.00000 0.00007 0.00007 0.04289 D20 3.13957 0.00000 0.00000 0.00005 0.00005 3.13961 D21 0.07210 0.00000 0.00000 0.00010 0.00010 0.07221 D22 -3.12579 -0.00000 0.00000 0.00008 0.00008 -3.12571 D23 -0.78832 -0.00000 0.00000 0.00004 0.00004 -0.78828 D24 3.00390 0.00000 0.00000 0.00011 0.00011 3.00401 D25 2.40948 0.00000 0.00000 0.00007 0.00007 2.40955 D26 -0.08149 0.00000 0.00000 0.00014 0.00014 -0.08135 D27 0.01251 0.00000 0.00000 0.00001 0.00001 0.01252 D28 -3.13314 -0.00000 0.00000 -0.00000 -0.00000 -3.13314 D29 -0.06454 -0.00000 0.00000 -0.00009 -0.00009 -0.06462 D30 3.11764 -0.00000 0.00000 -0.00009 -0.00009 3.11755 D31 3.08130 -0.00000 0.00000 -0.00007 -0.00007 3.08123 D32 -0.01970 -0.00000 0.00000 -0.00007 -0.00007 -0.01978 D33 0.03317 0.00000 0.00000 0.00004 0.00004 0.03321 D34 -3.06327 0.00000 0.00000 0.00006 0.00006 -3.06321 D35 3.13404 0.00000 0.00000 0.00005 0.00005 3.13409 D36 0.03760 0.00000 0.00000 0.00006 0.00006 0.03767 D37 -2.55537 -0.00000 0.00000 0.00014 0.00014 -2.55523 D38 -0.48123 0.00000 0.00000 0.00015 0.00015 -0.48108 D39 1.64440 0.00000 0.00000 0.00015 0.00015 1.64455 D40 -0.01772 -0.00000 0.00000 0.00008 0.00008 -0.01764 D41 2.05643 0.00000 0.00000 0.00009 0.00009 2.05651 D42 -2.10113 0.00000 0.00000 0.00009 0.00009 -2.10105 D43 3.00705 -0.00000 0.00000 -0.00015 -0.00015 3.00690 D44 0.93228 -0.00000 0.00000 -0.00018 -0.00018 0.93210 D45 -1.15208 -0.00000 0.00000 -0.00015 -0.00015 -1.15223 D46 0.44228 -0.00000 0.00000 -0.00007 -0.00007 0.44221 D47 -1.63249 -0.00000 0.00000 -0.00010 -0.00010 -1.63259 D48 2.56634 0.00000 0.00000 -0.00007 -0.00007 2.56626 D49 -0.41264 0.00000 0.00000 -0.00005 -0.00005 -0.41269 D50 1.64795 0.00000 0.00000 -0.00004 -0.00004 1.64791 D51 -2.52887 0.00000 0.00000 -0.00005 -0.00005 -2.52892 D52 -2.51522 0.00000 0.00000 -0.00004 -0.00004 -2.51526 D53 -0.45464 0.00000 0.00000 -0.00002 -0.00002 -0.45466 D54 1.65174 0.00000 0.00000 -0.00003 -0.00003 1.65170 D55 1.68795 -0.00000 0.00000 -0.00007 -0.00007 1.68788 D56 -2.53465 0.00000 0.00000 -0.00005 -0.00005 -2.53470 D57 -0.42828 -0.00000 0.00000 -0.00006 -0.00006 -0.42834 D58 0.67647 0.00000 0.00000 0.00002 0.00002 0.67649 D59 2.80009 0.00000 0.00000 0.00004 0.00004 2.80012 D60 -1.38046 0.00000 0.00000 0.00003 0.00003 -1.38043 D61 -1.32276 -0.00000 0.00000 0.00001 0.00001 -1.32275 D62 0.80086 -0.00000 0.00000 0.00002 0.00002 0.80088 D63 2.90349 0.00000 0.00000 0.00002 0.00002 2.90352 D64 2.77350 -0.00000 0.00000 0.00001 0.00001 2.77350 D65 -1.38607 -0.00000 0.00000 0.00002 0.00002 -1.38605 D66 0.71657 0.00000 0.00000 0.00002 0.00002 0.71658 D67 -3.00966 0.00000 0.00000 0.00032 0.00032 -3.00934 D68 -1.05447 0.00000 0.00000 0.00032 0.00032 -1.05414 D69 1.15675 0.00000 0.00000 0.00033 0.00033 1.15708 D70 -0.68559 -0.00000 0.00000 0.00002 0.00002 -0.68556 D71 1.39103 -0.00000 0.00000 0.00002 0.00002 1.39104 D72 -2.76715 -0.00000 0.00000 0.00003 0.00003 -2.76711 D73 -2.80484 -0.00000 0.00000 0.00001 0.00001 -2.80483 D74 -0.72822 -0.00000 0.00000 -0.00000 -0.00000 -0.72823 D75 1.39679 0.00000 0.00000 0.00002 0.00002 1.39680 D76 1.35783 0.00000 0.00000 0.00003 0.00003 1.35785 D77 -2.84875 -0.00000 0.00000 0.00002 0.00002 -2.84873 D78 -0.72374 0.00000 0.00000 0.00004 0.00004 -0.72370 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000759 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-3.743688D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5297 -DE/DX = 0.0 ! ! R2 R(1,25) 1.4619 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0978 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0963 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4275 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3904 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3436 -DE/DX = 0.0 ! ! R8 R(3,11) 1.3924 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3368 -DE/DX = 0.0 ! ! R10 R(5,6) 1.388 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3981 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0854 -DE/DX = 0.0 ! ! R14 R(7,8) 1.087 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4786 -DE/DX = 0.0 ! ! R16 R(11,15) 1.473 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5341 -DE/DX = 0.0 ! ! R18 R(12,23) 1.0957 -DE/DX = 0.0 ! ! R19 R(12,24) 1.0959 -DE/DX = 0.0 ! ! R20 R(13,14) 1.5351 -DE/DX = 0.0 ! ! R21 R(13,20) 1.4278 -DE/DX = 0.0 ! ! R22 R(13,22) 1.0999 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5289 -DE/DX = 0.0 ! ! R24 R(14,18) 1.096 -DE/DX = 0.0 ! ! R25 R(14,19) 1.0971 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0964 -DE/DX = 0.0 ! ! R27 R(15,17) 1.0935 -DE/DX = 0.0 ! ! R28 R(20,21) 0.9702 -DE/DX = 0.0 ! ! R29 R(25,26) 1.0181 -DE/DX = 0.0 ! ! R30 R(25,27) 1.0189 -DE/DX = 0.0 ! ! A1 A(2,1,25) 117.7401 -DE/DX = 0.0 ! ! A2 A(2,1,28) 107.701 -DE/DX = 0.0 ! ! A3 A(2,1,29) 110.9586 -DE/DX = 0.0 ! ! A4 A(25,1,28) 107.563 -DE/DX = 0.0 ! ! A5 A(25,1,29) 106.5334 -DE/DX = 0.0 ! ! A6 A(28,1,29) 105.6717 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2391 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.0453 -DE/DX = 0.0 ! ! A9 A(3,2,7) 116.4825 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.2464 -DE/DX = 0.0 ! ! A11 A(2,3,11) 122.1102 -DE/DX = 0.0 ! ! A12 A(4,3,11) 115.5616 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.0222 -DE/DX = 0.0 ! ! A14 A(4,5,6) 123.4898 -DE/DX = 0.0 ! ! A15 A(4,5,10) 115.6946 -DE/DX = 0.0 ! ! A16 A(6,5,10) 120.8151 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.2096 -DE/DX = 0.0 ! ! A18 A(5,6,9) 121.2169 -DE/DX = 0.0 ! ! A19 A(7,6,9) 121.5313 -DE/DX = 0.0 ! ! A20 A(2,7,6) 121.2819 -DE/DX = 0.0 ! ! A21 A(2,7,8) 118.9945 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.6741 -DE/DX = 0.0 ! ! A23 A(3,11,12) 122.1922 -DE/DX = 0.0 ! ! A24 A(3,11,15) 118.2103 -DE/DX = 0.0 ! ! A25 A(12,11,15) 109.9715 -DE/DX = 0.0 ! ! A26 A(11,12,13) 105.224 -DE/DX = 0.0 ! ! A27 A(11,12,23) 111.9406 -DE/DX = 0.0 ! ! A28 A(11,12,24) 111.5763 -DE/DX = 0.0 ! ! A29 A(13,12,23) 109.4878 -DE/DX = 0.0 ! ! A30 A(13,12,24) 110.0915 -DE/DX = 0.0 ! ! A31 A(23,12,24) 108.4815 -DE/DX = 0.0 ! ! A32 A(12,13,14) 102.9265 -DE/DX = 0.0 ! ! A33 A(12,13,20) 106.9897 -DE/DX = 0.0 ! ! A34 A(12,13,22) 111.327 -DE/DX = 0.0 ! ! A35 A(14,13,20) 111.9094 -DE/DX = 0.0 ! ! A36 A(14,13,22) 112.9332 -DE/DX = 0.0 ! ! A37 A(20,13,22) 110.3877 -DE/DX = 0.0 ! ! A38 A(13,14,15) 102.3264 -DE/DX = 0.0 ! ! A39 A(13,14,18) 112.6605 -DE/DX = 0.0 ! ! A40 A(13,14,19) 109.8294 -DE/DX = 0.0 ! ! A41 A(15,14,18) 113.0256 -DE/DX = 0.0 ! ! A42 A(15,14,19) 110.9135 -DE/DX = 0.0 ! ! A43 A(18,14,19) 108.031 -DE/DX = 0.0 ! ! A44 A(11,15,14) 102.6891 -DE/DX = 0.0 ! ! A45 A(11,15,16) 111.2274 -DE/DX = 0.0 ! ! A46 A(11,15,17) 110.3242 -DE/DX = 0.0 ! ! A47 A(14,15,16) 111.0768 -DE/DX = 0.0 ! ! A48 A(14,15,17) 113.8547 -DE/DX = 0.0 ! ! A49 A(16,15,17) 107.6788 -DE/DX = 0.0 ! ! A50 A(13,20,21) 107.7267 -DE/DX = 0.0 ! ! A51 A(1,25,26) 110.6668 -DE/DX = 0.0 ! ! A52 A(1,25,27) 110.2796 -DE/DX = 0.0 ! ! A53 A(26,25,27) 106.4674 -DE/DX = 0.0 ! ! D1 D(25,1,2,3) -161.7227 -DE/DX = 0.0 ! ! D2 D(25,1,2,7) 12.5343 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) -40.0054 -DE/DX = 0.0 ! ! D4 D(28,1,2,7) 134.2517 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) 75.2015 -DE/DX = 0.0 ! ! D6 D(29,1,2,7) -110.5414 -DE/DX = 0.0 ! ! D7 D(2,1,25,26) -65.5533 -DE/DX = 0.0 ! ! D8 D(2,1,25,27) 51.9867 -DE/DX = 0.0 ! ! D9 D(28,1,25,26) 172.6585 -DE/DX = 0.0 ! ! D10 D(28,1,25,27) -69.8015 -DE/DX = 0.0 ! ! D11 D(29,1,25,26) 59.7346 -DE/DX = 0.0 ! ! D12 D(29,1,25,27) 177.2746 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 168.8689 -DE/DX = 0.0 ! ! D14 D(1,2,3,11) -7.6956 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) -5.6348 -DE/DX = 0.0 ! ! D16 D(7,2,3,11) 177.8007 -DE/DX = 0.0 ! ! D17 D(1,2,7,6) -172.12 -DE/DX = 0.0 ! ! D18 D(1,2,7,8) 5.3099 -DE/DX = 0.0 ! ! D19 D(3,2,7,6) 2.454 -DE/DX = 0.0 ! ! D20 D(3,2,7,8) 179.8839 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 4.1311 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) -179.0944 -DE/DX = 0.0 ! ! D23 D(2,3,11,12) -45.1674 -DE/DX = 0.0 ! ! D24 D(2,3,11,15) 172.1105 -DE/DX = 0.0 ! ! D25 D(4,3,11,12) 138.0532 -DE/DX = 0.0 ! ! D26 D(4,3,11,15) -4.6688 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 0.7166 -DE/DX = 0.0 ! ! D28 D(3,4,5,10) -179.5154 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -3.6977 -DE/DX = 0.0 ! ! D30 D(4,5,6,9) 178.6276 -DE/DX = 0.0 ! ! D31 D(10,5,6,7) 176.5457 -DE/DX = 0.0 ! ! D32 D(10,5,6,9) -1.1289 -DE/DX = 0.0 ! ! D33 D(5,6,7,2) 1.9004 -DE/DX = 0.0 ! ! D34 D(5,6,7,8) -175.5122 -DE/DX = 0.0 ! ! D35 D(9,6,7,2) 179.5673 -DE/DX = 0.0 ! ! D36 D(9,6,7,8) 2.1546 -DE/DX = 0.0 ! ! D37 D(3,11,12,13) -146.412 -DE/DX = 0.0 ! ! D38 D(3,11,12,23) -27.5723 -DE/DX = 0.0 ! ! D39 D(3,11,12,24) 94.2172 -DE/DX = 0.0 ! ! D40 D(15,11,12,13) -1.0152 -DE/DX = 0.0 ! ! D41 D(15,11,12,23) 117.8245 -DE/DX = 0.0 ! ! D42 D(15,11,12,24) -120.386 -DE/DX = 0.0 ! ! D43 D(3,11,15,14) 172.2912 -DE/DX = 0.0 ! ! D44 D(3,11,15,16) 53.4155 -DE/DX = 0.0 ! ! D45 D(3,11,15,17) -66.0094 -DE/DX = 0.0 ! ! D46 D(12,11,15,14) 25.3408 -DE/DX = 0.0 ! ! D47 D(12,11,15,16) -93.5349 -DE/DX = 0.0 ! ! D48 D(12,11,15,17) 147.0402 -DE/DX = 0.0 ! ! D49 D(11,12,13,14) -23.6424 -DE/DX = 0.0 ! ! D50 D(11,12,13,20) 94.4203 -DE/DX = 0.0 ! ! D51 D(11,12,13,22) -144.8934 -DE/DX = 0.0 ! ! D52 D(23,12,13,14) -144.1114 -DE/DX = 0.0 ! ! D53 D(23,12,13,20) -26.0487 -DE/DX = 0.0 ! ! D54 D(23,12,13,22) 94.6376 -DE/DX = 0.0 ! ! D55 D(24,12,13,14) 96.7126 -DE/DX = 0.0 ! ! D56 D(24,12,13,20) -145.2247 -DE/DX = 0.0 ! ! D57 D(24,12,13,22) -24.5385 -DE/DX = 0.0 ! ! D58 D(12,13,14,15) 38.7586 -DE/DX = 0.0 ! ! D59 D(12,13,14,18) 160.4333 -DE/DX = 0.0 ! ! D60 D(12,13,14,19) -79.0947 -DE/DX = 0.0 ! ! D61 D(20,13,14,15) -75.7887 -DE/DX = 0.0 ! ! D62 D(20,13,14,18) 45.886 -DE/DX = 0.0 ! ! D63 D(20,13,14,19) 166.358 -DE/DX = 0.0 ! ! D64 D(22,13,14,15) 158.9096 -DE/DX = 0.0 ! ! D65 D(22,13,14,18) -79.4157 -DE/DX = 0.0 ! ! D66 D(22,13,14,19) 41.0563 -DE/DX = 0.0 ! ! D67 D(12,13,20,21) -172.441 -DE/DX = 0.0 ! ! D68 D(14,13,20,21) -60.4167 -DE/DX = 0.0 ! ! D69 D(22,13,20,21) 66.2768 -DE/DX = 0.0 ! ! D70 D(13,14,15,11) -39.2812 -DE/DX = 0.0 ! ! D71 D(13,14,15,16) 79.7 -DE/DX = 0.0 ! ! D72 D(13,14,15,17) -158.5459 -DE/DX = 0.0 ! ! D73 D(18,14,15,11) -160.7053 -DE/DX = 0.0 ! ! D74 D(18,14,15,16) -41.7242 -DE/DX = 0.0 ! ! D75 D(18,14,15,17) 80.0299 -DE/DX = 0.0 ! ! D76 D(19,14,15,11) 77.7977 -DE/DX = 0.0 ! ! D77 D(19,14,15,16) -163.2211 -DE/DX = 0.0 ! ! D78 D(19,14,15,17) -41.467 -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 0.497867D+00 0.126545D+01 0.422109D+01 x 0.443500D+00 0.112726D+01 0.376015D+01 y -0.868322D-01 -0.220705D+00 -0.736194D+00 z -0.208901D+00 -0.530973D+00 -0.177113D+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 0.126248D+03 0.187081D+02 0.208156D+02 aniso 0.765980D+02 0.113506D+02 0.126293D+02 xx 0.161106D+03 0.238734D+02 0.265627D+02 yx -0.145260D+02 -0.215252D+01 -0.239501D+01 yy 0.834019D+02 0.123589D+02 0.137511D+02 zx -0.877018D+01 -0.129961D+01 -0.144601D+01 zy 0.105112D+02 0.155760D+01 0.173306D+01 zz 0.134238D+03 0.198920D+02 0.221328D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00131911 0.04437409 0.01919917 6 2.58257771 0.50068368 -1.19954047 6 4.86991455 0.49700748 0.23039762 7 7.15699090 0.48297361 -0.87235293 6 7.30466311 0.63119156 -3.38979432 6 5.20798680 0.82843558 -4.95350704 6 2.83064030 0.71990069 -3.80600166 1 1.13830248 0.72740193 -4.97008816 1 5.41062514 0.98638718 -6.98850397 1 9.20719739 0.59579631 -4.17604195 7 4.87603615 0.37417679 2.85869288 6 3.16666418 1.93300051 4.42581053 6 4.67167221 2.53056804 6.83036677 6 6.60870710 0.37374183 6.93634712 6 7.31723333 0.04381472 4.15485958 1 8.68391253 1.48218153 3.55846217 1 8.12076505 -1.80760641 3.71105576 1 8.23466834 0.81991502 8.13906088 1 5.71181235 -1.34110253 7.67999162 8 5.85229231 4.92611413 6.44658029 1 6.98884678 5.22034411 7.85485365 1 3.43558353 2.59176107 8.50015539 1 2.64595252 3.69965733 3.47993183 1 1.43151292 0.91045560 4.90823854 7 -2.09151323 -0.67692702 -1.63349066 1 -2.52981084 0.75685602 -2.83926891 1 -1.58924898 -2.17794433 -2.72997150 1 0.22798227 -1.45629625 1.43350077 1 -0.62705328 1.71470562 1.07138190 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.497867D+00 0.126545D+01 0.422109D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.497867D+00 0.126545D+01 0.422109D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.126248D+03 0.187081D+02 0.208156D+02 aniso 0.765980D+02 0.113506D+02 0.126293D+02 xx 0.132611D+03 0.196509D+02 0.218646D+02 yx 0.180887D+01 0.268047D+00 0.298243D+00 yy 0.795144D+02 0.117828D+02 0.131102D+02 zx 0.377456D+01 0.559331D+00 0.622340D+00 zy 0.332042D+01 0.492036D+00 0.547464D+00 zz 0.166620D+03 0.246905D+02 0.274719D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C10H15N3O1\BESSELMAN\03-Sep- 2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C10H15ON3 1-[3-(aminomethyl)-2-pyridinyl]-3-Pyrrolidinol\\0,1\ C,0.0067882742,-0.024674155,0.0004542847\C,0.0082657222,0.0010041875,1 .5299575298\C,1.2163511212,0.003404003,2.2903471659\N,1.2310889248,0.2 449018389,3.612012089\C,0.0702690863,0.409043546,4.2542714705\C,-1.167 5909672,0.3297953459,3.6313255486\C,-1.1752002684,0.1424098106,2.24585 85568\H,-2.1193278639,0.147951934,1.7072698838\H,-2.0887266885,0.44755 36568,4.1932726405\H,0.1456972524,0.6101216359,5.3224194212\N,2.463848 1773,-0.1752083822,1.698314064\C,2.7133665603,-1.2260580112,0.68843982 65\C,4.163479798,-1.6702636755,0.9191346925\C,4.790409016,-0.450975833 ,1.6096437965\C,3.6637022289,0.0176187476,2.5307836331\H,3.6182158027, -0.5930290428,3.4401982601\H,3.7492468927,1.0638513861,2.837229463\H,5 .7109801463,-0.6988571127,2.1502374039\H,5.0309554336,0.3164599499,0.8 634698853\O,4.1193599322,-2.8069734911,1.7819759306\H,5.0314132545,-3. 0234881176,2.032202168\H,4.6585841395,-1.9276488035,-0.0286558265\H,2. 0436509025,-2.0837591151,0.8160524946\H,2.5950537927,-0.8415599205,-0. 3309861746\N,-1.2189208185,0.3801700365,-0.6856986098\H,-1.9726390746, -0.2763964223,-0.4922509586\H,-1.5316446159,1.2877400234,-0.3440083938 \H,0.8132856104,0.6350271948,-0.3452293564\H,0.2593938529,-1.023136579 8,-0.3752197717\\Version=ES64L-G16RevC.01\State=1-A\HF=-629.5458077\RM SD=4.421e-09\RMSF=2.941e-06\ZeroPoint=0.2498428\Thermal=0.2625898\ETot =-629.2832179\HTot=-629.2822737\GTot=-629.3352923\Dipole=0.4434997,-0. 0868322,-0.2089007\DipoleDeriv=0.4340802,-0.0774336,0.2578125,-0.06420 3,0.2130194,-0.0794277,0.1880532,-0.0435291,0.5097497,-0.7237456,0.161 7055,0.274386,0.0103243,-0.0868477,0.0159282,-0.1480829,0.0239018,-0.0 092695,1.7193412,-0.4112963,-0.5601002,-0.2598598,0.2085308,0.0434591, -0.6750762,0.1164905,0.3000539,-0.687994,0.0645196,-0.0531193,0.240546 2,-0.3141,-0.1070459,0.4543058,-0.135491,-0.5675288,0.3857138,0.015212 9,0.2176919,-0.0381664,0.0196472,0.0790395,-0.1596451,0.1171968,0.4506 991,-0.1086212,-0.0178595,-0.2464928,-0.0098142,-0.1471264,-0.0250749, 0.0414159,-0.065749,-0.3742856,0.2585041,-0.0415904,-0.1066475,-0.0448 433,-0.0830519,0.0733476,-0.1305949,0.0919559,0.2607186,-0.0784643,0.0 036028,-0.089198,0.0138149,0.0858133,-0.0164086,-0.1106681,-0.008022,0 .0697914,-0.0728497,0.0221084,0.0976493,0.0211592,0.1154028,-0.0279773 ,0.0791332,-0.0168321,0.000227,0.0471974,0.0017793,-0.0086836,-0.00285 68,0.0755129,-0.0436805,0.0351193,-0.0510034,-0.1655325,-1.5420169,0.3 178063,0.3230306,0.0149425,-0.3617843,-0.0869224,0.6225224,-0.1727539, -0.6772346,0.032752,0.0177364,-0.0818336,-0.1292077,0.3374961,0.142737 1,-0.3595399,0.218362,0.5443349,0.3475905,-0.0582194,-0.0670866,-0.136 2402,0.7232572,-0.1164472,0.0253729,-0.1521597,0.4932104,0.0828742,-0. 0580545,0.0523944,0.0169149,-0.0098409,-0.0683779,-0.0248131,-0.127194 6,0.0680786,0.6166433,0.0028709,0.1054653,0.118457,0.2352614,-0.038799 4,0.2398223,-0.0066089,0.2778397,-0.0538903,-0.0045061,0.0141758,0.001 4604,-0.0137684,0.0921346,-0.1090306,0.0596198,-0.0731926,-0.0149436,0 .0068189,0.0195509,-0.039001,-0.1181714,-0.0655736,-0.0502116,-0.04980 94,0.008418,-0.1567401,0.0396616,-0.0539077,0.0748255,0.0199706,0.0211 269,-0.1011559,0.0127155,0.0037738,0.0288414,-0.0098807,0.0177261,-0.0 334014,-0.0672264,0.0735212,0.0784508,0.0742076,-0.0637367,-0.270938,0 .0212004,0.0257066,0.1250219,-0.8939275,0.1162758,-0.0190689,0.1525252 ,-0.5687985,0.0630798,0.0330552,-0.0418415,-0.0547997,0.3423983,0.0295 519,-0.0307836,0.0440979,0.2839531,-0.0669847,0.030739,0.0992497,0.079 2452,-0.0706517,-0.0455606,0.0951867,-0.0296971,-0.1873368,-0.0115088, -0.1017539,-0.0292691,-0.005198,-0.0627507,-0.0479556,0.0617681,-0.017 0567,-0.0025985,0.0598814,-0.0096984,-0.0196726,0.0392338,-0.0277429,0 .0345866,0.0204744,-0.0047279,-0.1833129,-0.3658637,0.0694206,-0.17053 72,0.0905097,-0.1745631,0.105275,-0.3206779,0.08933,-0.8640145,0.03257 11,-0.0430884,0.0183203,-0.0286865,0.078621,0.0741952,0.1834516,0.0890 854,0.3126459,0.0740414,0.0506592,-0.0264666,0.0080072,0.0694787,-0.10 39137,0.1160597,-0.182343,0.2808701,-0.0712536,-0.0663918,0.0358441,-0 .0856695,0.009229,0.0231498,0.0074297,0.0184424,-0.041927,0.042703,0.0 408761,-0.0041472,0.0774849,-0.1020854,-0.051163,-0.0092173,-0.044953, -0.0855956\Polar=161.105677,-14.5259507,83.4018549,-8.7701827,10.51118 91,134.2379557\Quadrupole=11.3825984,-4.2799691,-7.1026292,-2.9357138, -2.8236241,1.3422717\PG=C01 [X(C10H15N3O1)]\NImag=0\\0.55391773,0.0224 4421,0.59185974,-0.03259123,0.01995277,0.43929366,-0.09485449,0.001995 09,0.01263043,0.66071780,0.00031902,-0.07416330,-0.00924537,-0.0375289 0,0.16292273,0.00649558,-0.00017821,-0.16844097,-0.04425584,0.03798119 ,0.60585816,0.00781052,-0.00104398,-0.01297810,-0.20766957,0.00365331, -0.08562477,0.68154789,-0.00196792,0.00015614,0.00025861,0.00488934,-0 .07347414,-0.00449328,-0.04106382,0.21194790,-0.02275770,-0.00195751,- 0.01376777,-0.03354938,-0.00533755,-0.16133528,-0.00903009,0.09665979, 0.64510979,-0.00455705,0.00017250,0.00170585,0.04089956,-0.00301861,-0 .02558914,-0.13233392,0.00055744,-0.02374684,0.50239294,-0.00097862,0. 00574290,0.00129891,-0.00920024,0.01738428,-0.00692395,-0.00141814,-0. 07612003,-0.04152453,-0.04779673,0.10585444,-0.00611476,0.00078521,0.0 0371172,-0.07000923,-0.00476875,-0.04048853,-0.00335318,-0.04844725,-0 .29998321,-0.14530096,0.09205854,0.57113541,-0.00298864,0.00095636,-0. 00055258,-0.06904918,0.00236335,-0.00484360,0.02819273,0.00865029,0.08 556547,-0.29734834,0.02536459,0.09232970,0.68439625,0.00039409,-0.0004 6751,-0.00030070,0.00415475,-0.00587674,0.00137446,0.00641889,-0.00616 191,-0.01448575,0.02714240,-0.06562951,-0.02095227,-0.00995622,0.17180 607,0.00164813,-0.00072356,-0.00133712,0.00103489,-0.00038662,0.002336 60,0.04261863,-0.01069830,-0.05590659,0.11143107,-0.02201991,-0.173577 58,0.01706751,0.10893596,0.74362966,-0.00492837,0.00070863,0.00045264, 0.03393644,0.00109144,0.03174606,-0.01818016,-0.00543463,-0.04415316,- 0.07553425,0.01246519,0.04041052,-0.29521826,-0.01937290,-0.12408059,0 .74224249,0.00200538,0.00841446,0.00109121,0.00770710,0.00334677,-0.00 567875,-0.00287669,-0.00752154,-0.00529155,0.00060202,0.02196399,0.004 26800,-0.00661576,-0.06618243,-0.01783203,-0.02210503,0.12771577,0.001 86662,-0.00172404,0.00316241,0.07169239,-0.00661874,-0.02456291,-0.031 08005,-0.00313816,-0.04894911,-0.02087511,0.00892951,0.06186803,-0.057 10562,-0.02332492,-0.17933534,-0.03573345,0.08585138,0.67660348,0.0082 9867,-0.00043156,0.01184286,-0.29002490,0.02757044,0.12057211,-0.05722 293,-0.00073939,-0.01726637,-0.01648517,0.00514046,0.02609162,0.031920 46,-0.00701282,-0.03110839,-0.12659520,-0.00029609,-0.03336366,0.71649 957,0.00281317,0.00262513,-0.00175426,0.02035459,-0.06098451,-0.021515 63,0.00870107,0.00327468,0.00975719,0.00502978,-0.00849204,-0.00713755 ,-0.01340167,0.00718906,-0.00391658,0.00877786,-0.06185828,-0.03343222 ,-0.02993301,0.14483041,0.02741740,-0.00202162,-0.02225061,0.06698410, -0.01630678,-0.18434432,0.02560663,0.00737824,0.06976173,0.03737775,-0 .01105154,-0.05298954,-0.08453982,0.00111271,-0.02667592,0.03109512,-0 .03940418,-0.33274218,0.02594747,0.06351944,0.69683060,-0.00189661,0.0 0044154,-0.00326479,-0.02096215,0.00011485,-0.01366257,-0.00230323,0.0 0110013,0.00412124,-0.00007246,-0.00016449,0.00086230,0.00201945,0.000 67994,0.00022345,0.00319472,0.00009483,0.00098064,-0.26688903,0.002410 51,-0.11725809,0.28427152,-0.00049196,-0.00419851,0.00006377,0.0058485 4,0.00438379,0.00186381,-0.00047352,0.00841990,-0.00228300,-0.00069054 ,-0.00268069,0.00134317,0.00142962,0.00727795,-0.00163283,-0.00410793, 0.00339399,-0.00390413,0.00196598,-0.03923646,0.00076827,-0.00374753,0 .02736012,0.00008556,0.00052747,-0.00126066,0.01094613,0.00024666,0.01 398147,0.00299467,-0.00116099,-0.00173430,0.00077986,0.00030336,-0.000 23908,0.00162923,-0.00164438,-0.00614778,-0.02941393,0.00022785,-0.010 13025,-0.11703130,-0.00198391,-0.12572752,0.12963419,0.00331438,0.1336 5430,0.00010025,0.00002091,-0.00034365,0.00133511,0.00011660,-0.000858 80,0.00047920,-0.00041389,-0.00212822,-0.00474683,-0.00040056,-0.00325 865,-0.01677119,0.00388730,0.01969546,-0.26409843,0.02678343,0.1233681 4,0.00510922,-0.00072393,-0.00278208,0.00078838,-0.00011341,0.00052046 ,0.27714270,0.00028351,0.00065956,-0.00002063,-0.00034885,0.00659714,- 0.00107322,-0.00024693,0.00017356,0.00001621,0.00019158,0.00812827,-0. 00243101,-0.00217872,-0.00127118,0.00213776,0.02736673,-0.03384636,-0. 02052313,0.00402659,-0.00054398,-0.00167004,-0.00044812,-0.00340966,0. 00048233,-0.02913336,0.02783605,0.00165182,-0.00028642,0.00047135,-0.0 0207797,-0.00127703,-0.00503851,-0.00102494,-0.00022305,-0.00160072,-0 .00352715,-0.00126158,0.00022902,-0.01301245,0.00269669,0.01236208,0.1 2351115,-0.02029019,-0.13400717,0.02835908,-0.00296959,-0.01114939,-0. 00026630,0.00064704,0.00119005,-0.13428050,0.02207068,0.13755216,0.000 12049,0.00001613,-0.00009165,-0.00068609,0.00012729,0.00072759,-0.0029 2199,0.00137408,0.00356078,-0.00275814,0.00630153,0.03612538,-0.061203 17,-0.00601923,-0.03232138,0.00387931,-0.00526221,-0.02788021,-0.00530 510,0.00000871,-0.00170537,0.00002920,-0.00010008,-0.00155995,0.000673 83,0.00005800,0.00072631,0.06782997,-0.00014423,-0.00159653,-0.0001345 7,-0.00082827,-0.00023012,0.00022223,0.00064884,0.00965888,-0.00049551 ,0.00394305,-0.00513776,-0.00418454,-0.00730025,-0.04995516,-0.0514998 2,0.00081657,0.00540600,-0.00192708,-0.00039849,0.00724907,-0.00123813 ,0.00003203,-0.00022939,-0.00020527,-0.00013239,-0.00291579,0.00057100 ,0.00313675,0.03743723,-0.00012595,0.00034655,0.00016112,0.00040819,0. 00001805,0.00022677,0.00049880,-0.00185405,0.00195074,0.01126863,-0.00 240576,-0.01699953,-0.03164922,-0.05130332,-0.31524776,0.00122483,-0.0 0299570,-0.01005509,-0.00318405,-0.00113746,0.00080508,0.00012938,-0.0 0000836,-0.00064695,-0.00044398,0.00063409,0.00036999,0.02142894,0.059 02593,0.34046263,-0.00016744,-0.00000106,0.00635183,-0.05106721,0.0023 0297,0.01111191,-0.25798011,0.00793087,0.06297812,-0.00200781,0.009014 20,0.03579206,-0.00129019,0.00186339,-0.00815053,-0.00245444,0.0005501 3,0.00796180,0.00409007,-0.00209411,-0.00972415,-0.00145445,0.00046580 ,0.00055434,-0.00009067,-0.00008025,0.00013438,0.00030927,0.00024950,0 .00040599,0.62373816,0.00020496,-0.00100036,-0.00067636,0.00007113,0.0 0509069,0.00130743,0.03124564,-0.06564564,-0.04573168,0.01157886,0.003 42754,-0.00852378,0.00347189,0.00708824,-0.00348791,-0.00143634,-0.001 00502,-0.00111605,-0.00089705,0.00401619,0.00040887,-0.00020396,-0.000 10249,0.00007458,0.00013339,-0.00093529,0.00020611,0.00043560,0.000315 26,-0.00028433,-0.05693457,0.24756634,-0.00076510,0.00032411,-0.000912 90,-0.00550811,0.00371146,0.01662327,0.03878379,-0.02744632,-0.1196341 8,0.04945439,-0.01635241,-0.05268970,-0.00604908,-0.00152177,0.0011380 1,0.00553586,-0.00002416,-0.00262702,-0.00698386,0.00004071,-0.0031464 2,-0.00114340,-0.00008680,0.00081368,0.00030877,0.00024470,0.00033774, 0.00087587,-0.00007402,-0.00088639,-0.02565417,0.19093802,0.44530082,- 0.00271983,0.00116146,-0.00137104,-0.00048221,0.00060696,0.00037609,-0 .00232876,0.02119661,0.01925502,-0.00258750,0.00123183,-0.00015544,-0. 00113143,-0.00113000,0.00115500,0.00040380,0.00016213,0.00050198,0.000 37779,-0.00036399,0.00002006,0.00006310,0.00008696,-0.00007519,-0.0000 2247,0.00013426,-0.00003124,-0.00021645,-0.00007852,0.00012489,-0.0947 9727,0.00503862,0.00311146,0.52143801,0.00103187,0.00072233,0.00283441 ,-0.00223471,0.00188713,0.00006639,0.00856518,-0.00778587,0.00176124,- 0.00413757,0.00061776,0.00486146,-0.00017808,0.00179288,0.00010070,-0. 00026069,-0.00012314,0.00072127,0.00006500,0.00016263,-0.00114743,-0.0 0030008,0.00010302,0.00004169,-0.00013806,-0.00024412,0.00005119,-0.00 026797,0.00017649,0.00030458,0.00625995,-0.10995799,-0.07672548,0.0809 9076,0.51844885,-0.00098373,-0.00056079,0.00236927,-0.00672319,0.00034 020,0.00026507,0.02039273,-0.00875381,-0.01830741,0.00050603,0.0001395 5,0.00489347,0.00008214,-0.00074896,-0.00208276,-0.00108788,0.00029607 ,0.00259066,0.00209479,0.00008294,-0.00282604,-0.00035534,0.00006034,0 .00004350,-0.00005850,-0.00001822,0.00000378,0.00002131,0.00004612,0.0 0023202,-0.00903787,-0.04733646,-0.11635684,0.03230365,-0.06148226,0.5 6014793,-0.00025602,-0.00003559,0.00018360,0.00078447,0.00013077,0.000 41435,-0.00300273,0.00159212,0.00081141,-0.00054671,-0.00043008,-0.000 56374,0.00016149,-0.00007470,-0.00000247,-0.00004105,-0.00000609,-0.00 054239,-0.00052161,-0.00004855,0.00041128,0.00000292,-0.00000179,0.000 05362,-0.00000166,0.00000553,-0.00004732,0.00002110,-0.00002868,-0.000 06178,-0.01554601,0.01475252,0.01260036,-0.16784603,0.02024332,-0.0031 0170,0.50877807,-0.00020181,-0.00073696,-0.00011070,-0.00058603,0.0003 6613,-0.00001493,-0.00111617,-0.00297611,-0.00113780,0.00014731,-0.000 08357,0.00005856,-0.00017575,0.00035546,-0.00032705,0.00003618,0.00000 015,0.00033745,0.00019015,0.00006233,-0.00041428,-0.00007209,0.0000015 2,-0.00002239,-0.00005287,-0.00002647,0.00004594,-0.00000916,0.0000354 6,0.00009535,0.02044168,-0.01341420,-0.00433058,0.02455395,-0.07982549 ,0.00175187,-0.04620428,0.48005684,-0.00030547,-0.00007351,-0.00070296 ,0.00089731,0.00003051,0.00010770,-0.00379747,-0.00439707,-0.00097445, 0.00104007,-0.00022120,-0.00143395,0.00036695,0.00059966,-0.00006495,0 .00006463,-0.00011287,-0.00054019,-0.00040986,0.00013256,0.00044032,0. 00002574,-0.00003033,0.00001273,0.00002750,-0.00009518,0.00001733,0.00 007602,0.00003716,-0.00010741,0.02420013,-0.01219207,-0.00385534,-0.01 738816,0.00485220,-0.07710822,-0.06413432,0.04111935,0.57506470,-0.000 04029,-0.00022531,-0.00012715,-0.00063331,0.00039083,0.00108952,-0.004 06152,-0.00117751,-0.00365360,0.00128175,0.00004415,-0.00118084,-0.000 31713,0.00015558,0.00040636,0.00028159,-0.00004117,0.00002516,-0.00023 618,0.00008452,-0.00035253,-0.00009730,-0.00001428,0.00006614,0.000050 36,-0.00001796,0.00003735,-0.00002090,0.00001219,-0.00002555,-0.045213 95,0.00497051,0.01064273,-0.02935722,-0.02113518,-0.01336242,-0.091377 32,-0.02833716,-0.01616050,0.58871405,0.00000715,0.00020352,0.00005960 ,-0.00003581,0.00008617,-0.00000855,0.00008044,-0.00081085,-0.00039308 ,-0.00008631,0.00108736,-0.00024605,-0.00004066,0.00009720,-0.00013311 ,-0.00006448,-0.00010490,0.00004953,-0.00000376,0.00003420,-0.00002475 ,0.00000681,-0.00002568,0.00000514,-0.00000900,-0.00003433,-0.00000803 ,0.00002271,0.00006335,-0.00001976,0.00669860,-0.00128585,-0.00017407, -0.00789523,0.00763384,-0.00275106,-0.02552115,-0.12555679,-0.03596760 ,-0.00047419,0.49154514,-0.00004734,-0.00013990,0.00027965,-0.00145776 ,0.00021090,0.00075066,-0.00092703,-0.00241699,-0.00437334,0.00185530, -0.00008640,-0.00018836,-0.00022219,0.00002452,0.00041225,0.00017666,0 .00003495,0.00032900,0.00007828,0.00011312,-0.00070692,-0.00012426,0.0 0001715,0.00004310,0.00003281,0.00002364,0.00002496,-0.00002127,-0.000 02081,0.00000825,-0.01201718,0.00195763,0.00967359,-0.01458698,-0.0092 6946,-0.00194138,-0.02509252,-0.04046693,-0.10689462,0.04218277,-0.091 61596,0.52963089,-0.00049471,-0.00027850,-0.00083637,0.00273330,0.0003 9595,0.00320652,-0.04225447,0.00089584,-0.00926587,-0.00310225,-0.0014 0681,-0.00671788,-0.00130408,-0.00070560,0.00031246,0.00135806,-0.0001 1851,-0.00081351,-0.00144186,0.00040650,-0.00033435,0.00000960,-0.0000 2288,0.00018783,0.00003589,0.00010144,-0.00001369,0.00019034,0.0000177 7,-0.00025241,-0.13932710,-0.00967972,-0.04251357,0.00539755,-0.013036 02,-0.01022245,0.00822685,0.00866841,0.00122013,-0.13232758,0.02524475 ,0.05706020,0.42395133,0.00002026,-0.00040181,-0.00095738,0.00239704,0 .00275948,-0.00140546,-0.00139167,0.00090861,0.00685295,0.00291574,-0. 00543251,-0.00099793,-0.00071215,0.00030483,0.00035527,0.00046175,0.00 054486,-0.00009077,0.00071552,0.00105336,0.00041688,0.00030309,-0.0004 0837,-0.00006832,0.00007514,-0.00017245,0.00000748,0.00010977,-0.00021 262,-0.00018872,0.01028912,-0.07030226,-0.01427199,-0.01526552,-0.0129 1061,-0.01992518,0.01626433,-0.01812425,-0.03276397,0.01957595,-0.0906 1797,-0.01543579,0.00549356,0.63241444,-0.00038707,0.00008084,-0.00065 113,0.00461960,-0.00176137,-0.00244446,0.00589098,0.00692946,0.0172878 9,0.00454958,0.00146008,-0.00232781,0.00061525,-0.00085196,0.00023818, 0.00061724,-0.00030334,-0.00067992,-0.00007521,-0.00066771,0.00083799, 0.00042805,0.00013360,-0.00016386,-0.00005262,0.00022863,-0.00011387,0 .00001982,0.00003308,-0.00010385,-0.04969851,-0.02717088,-0.12628845,- 0.01215616,-0.00859672,-0.02070018,0.00653974,-0.01895529,-0.01781465, 0.04702138,-0.01319960,-0.12275361,-0.02255361,0.01350431,0.56975434,0 .00011519,0.00004901,0.00023340,-0.00207167,-0.00083154,-0.00008092,0. 00571053,-0.00024067,-0.00333726,-0.00079436,0.00128019,0.00103789,-0. 00110030,-0.00059618,0.00039256,0.00059915,0.00008511,0.00113605,0.000 68323,-0.00041131,-0.00120404,-0.00003079,0.00012450,-0.00002626,0.000 04578,0.00025263,0.00000276,-0.00008024,-0.00003047,0.00007132,-0.0111 1349,0.01367731,-0.02953308,-0.00091178,0.00299142,0.00028120,-0.00012 474,-0.00110101,-0.00022304,-0.00245582,-0.01567865,0.02144965,-0.0472 8216,-0.01182725,0.01480018,0.05885715,-0.00011439,-0.00000047,0.00005 371,0.00025347,-0.00023911,-0.00020331,-0.00099298,0.00093916,0.001219 93,-0.00080816,0.00000969,-0.00018206,0.00005633,-0.00021050,-0.000454 60,-0.00009686,-0.00003025,-0.00007396,-0.00015306,-0.00003068,0.00007 343,-0.00000179,0.00002455,-0.00000900,-0.00008476,0.00000006,-0.00002 183,0.00002447,0.00005626,0.00005693,0.00359554,0.00817642,-0.00620370 ,-0.00004342,0.00012271,0.00003674,-0.00033655,0.00061215,0.00007821,0 .00041546,0.00674309,-0.00891573,-0.01065741,-0.14001673,0.11930260,0. 01072807,0.14303194,0.00012266,0.00017170,0.00033695,-0.00110166,0.000 05358,-0.00029608,0.00459989,-0.00108137,-0.00264712,0.00125154,-0.001 07244,0.00165774,0.00031650,0.00047742,0.00008204,-0.00027012,0.000172 93,0.00019646,0.00029822,-0.00017046,-0.00011810,-0.00005812,0.0000193 3,-0.00000842,0.00003088,-0.00009191,0.00003576,-0.00002139,-0.0000636 4,0.00002570,-0.01429104,0.00576936,-0.01829558,-0.00047867,0.00222541 ,-0.00039199,-0.00040814,0.00172372,-0.00143203,0.00249209,0.00979520, -0.01346113,0.01415820,0.11901317,-0.22008177,-0.00945777,-0.12936744, 0.24504603,0.00001158,-0.00001820,0.00011072,-0.00143186,0.00057252,-0 .00024897,0.00307578,-0.00190825,-0.00245249,0.00036239,-0.00008167,0. 00099210,-0.00100734,0.00050838,0.00005521,0.00038585,0.00008362,0.000 84122,0.00059229,0.00000545,-0.00090749,-0.00000492,-0.00004966,-0.000 01037,0.00001479,-0.00010474,0.00003390,-0.00000829,0.00001036,0.00000 274,-0.00853682,-0.02660345,-0.01384584,-0.00425344,-0.00131898,0.0000 9203,-0.00493863,0.00070117,0.00330147,0.00502258,0.02452784,0.0063724 7,-0.04815081,-0.01193610,-0.00263477,0.00138279,-0.00268169,0.0006944 7,0.05477186,0.00006883,-0.00004687,0.00008254,-0.00075819,-0.00026452 ,0.00010220,0.00163631,-0.00042881,-0.00151435,0.00089269,0.00122397,0 .00004242,-0.00000704,-0.00002935,0.00025067,0.00000391,-0.00010896,0. 00023732,0.00021275,-0.00001766,-0.00019531,-0.00002005,0.00002609,-0. 00000009,0.00004744,0.00002491,0.00001478,-0.00002058,0.00004301,-0.00 001301,-0.00467497,0.00274897,-0.00381620,-0.00012932,0.00002474,0.001 21281,0.00059095,0.00028546,-0.00007639,-0.00050598,-0.00405481,0.0001 1764,-0.01665908,-0.30015491,-0.06516066,-0.00027369,-0.01889312,-0.00 435946,0.01923177,0.31883280,0.00002934,-0.00012347,0.00007483,-0.0003 5638,0.00019160,-0.00018059,0.00106975,-0.00038064,-0.00015549,-0.0006 9958,0.00007015,0.00039237,0.00020981,-0.00003282,-0.00020943,-0.00022 762,0.00002478,0.00006777,0.00011635,0.00007506,0.00004161,-0.00002236 ,-0.00004178,-0.00000509,-0.00002393,0.00000993,-0.00000394,0.00000363 ,-0.00000852,0.00004801,-0.00454330,-0.01785469,-0.00912766,-0.0018789 4,-0.00225827,-0.00073137,0.00129150,-0.00053510,-0.00320204,-0.001658 46,-0.01622356,-0.00518123,-0.00428099,-0.06167576,-0.06619835,0.00220 504,0.02600358,0.00782228,0.00955301,0.07432085,0.07609959,0.00003975, -0.00003272,0.00015074,-0.00056819,0.00005975,0.00032619,0.00027530,-0 .00062728,-0.00161466,0.00004851,0.00011277,0.00034191,-0.00001598,-0. 00000504,-0.00013883,-0.00003384,0.00001894,0.00016844,0.00003192,0.00 001773,-0.00027140,-0.00006503,0.00000672,0.00001320,-0.00002316,0.000 00302,0.00001246,-0.00002403,0.00000708,0.00005429,-0.00417974,0.00102 883,0.00255694,-0.00065939,-0.00108413,-0.00014522,-0.00958046,0.00369 122,-0.00475138,-0.23134629,0.05213147,-0.10718183,-0.01422537,0.00290 902,-0.01355483,0.00081329,-0.00068030,0.00009974,-0.00028051,0.000382 96,0.00040326,0.25137163,-0.00005946,-0.00008807,-0.00012816,0.0002528 4,-0.00001976,-0.00014627,-0.00016494,0.00078543,0.00069741,0.00003301 ,-0.00006278,-0.00010116,-0.00006043,-0.00002346,0.00010102,0.00006006 ,-0.00000203,-0.00005102,-0.00000454,-0.00003834,0.00008698,0.00002684 ,-0.00000436,-0.00000814,0.00000844,0.00000712,-0.00000260,0.00000665, -0.00000488,-0.00001978,0.00200170,-0.00070462,-0.00273634,-0.00228425 ,-0.00480570,-0.00176680,-0.02403112,0.00585772,-0.01235769,0.05231679 ,-0.06308776,0.03161524,0.00700876,-0.00274972,0.00797907,-0.00062394, 0.00080646,-0.00011018,-0.00001194,-0.00030398,-0.00009228,-0.05546865 ,0.06521349,0.00003679,-0.00002553,-0.00007923,0.00022427,-0.00001690, -0.00033490,0.00093217,0.00030714,0.00119009,-0.00021330,0.00000417,0. 00012644,-0.00004179,0.00002525,-0.00003109,-0.00000113,0.00000752,0.0 0004056,0.00012496,-0.00001226,0.00008453,0.00004009,-0.00000534,-0.00 002397,-0.00000415,-0.00000520,0.00000087,0.00000530,-0.00000158,0.000 00058,0.00404979,-0.00157590,-0.00188063,0.00035244,-0.00373486,-0.001 19399,-0.01334889,0.00674582,-0.00844042,-0.11047600,0.03090269,-0.114 56649,0.01622344,-0.00352425,0.01220976,-0.00068877,0.00055246,0.00097 288,-0.00031842,-0.00038160,-0.00009605,0.11938353,-0.03405226,0.12066 768,-0.00007726,-0.00003585,0.00004051,0.00022421,-0.00000590,0.000067 73,-0.00058741,0.00037598,0.00030744,-0.00044687,0.00006702,-0.0000679 2,0.00012006,0.00000117,-0.00014662,-0.00008370,-0.00001799,-0.0001208 0,-0.00012797,0.00001753,0.00011328,-0.00001109,-0.00000853,0.00000865 ,-0.00001939,-0.00001619,-0.00000581,0.00000569,0.00000948,0.00000606, 0.00149184,0.00067659,-0.00013212,0.00012476,-0.00006685,0.00001886,-0 .00247356,-0.00602808,0.00920604,-0.06426479,-0.03841596,0.03399710,-0 .00455908,-0.01768588,0.01677886,-0.00279733,0.00129076,0.00187482,0.0 0120627,0.00002724,-0.00080705,0.00725751,0.02026465,-0.01809492,0.064 72568,-0.00002867,-0.00004078,-0.00000016,-0.00002081,-0.00000640,0.00 002371,-0.00011500,-0.00009462,-0.00004183,0.00020025,-0.00010567,-0.0 0011374,-0.00000319,-0.00002116,0.00006281,0.00002920,0.00000792,0.000 00528,0.00001438,0.00001248,-0.00002435,-0.00000162,-0.00000065,0.0000 0280,0.00000913,0.00000664,0.00000052,-0.00000128,-0.00000944,-0.00000 554,-0.00071205,0.00022064,-0.00009384,0.00021608,0.00018264,-0.000064 59,-0.00200844,-0.01616010,0.02186608,-0.03968875,-0.17756077,0.123691 01,0.00344937,0.00994460,-0.01038814,0.00255335,0.00001772,-0.00155212 ,-0.00083945,0.00112108,0.00005885,-0.00113737,-0.00478487,0.00409358, 0.04214872,0.19270163,0.00002029,0.00001268,-0.00009912,0.00004215,-0. 00000760,-0.00004460,0.00005477,-0.00003782,-0.00004879,0.00042582,-0. 00028729,-0.00009036,-0.00010921,0.00005833,0.00021015,0.00008372,0.00 001383,0.00001450,0.00005841,0.00000001,0.00002001,0.00002324,0.000001 98,-0.00000320,0.00003232,0.00000206,0.00000362,0.00000134,-0.00001270 ,-0.00002719,-0.00070284,-0.00026498,0.00081816,0.00006368,0.00037518, -0.00035876,-0.00203189,-0.01027551,0.01129442,0.03474863,0.12431583,- 0.16783471,0.00402290,0.01498352,-0.01729016,0.00398703,-0.00192129,-0 .00086743,-0.00087576,-0.00030229,0.00075717,0.00355175,0.01125289,-0. 01058766,-0.04180784,-0.13394561,0.18247670,0.00018068,0.00005470,-0.0 0012106,-0.00019225,-0.00003900,-0.00014643,0.00115732,-0.00003723,-0. 00006411,-0.00000105,0.00010057,0.00025366,0.00000719,0.00000038,-0.00 005688,0.00000334,0.00001165,0.00013843,0.00013913,-0.00001976,-0.0000 8802,-0.00000819,0.00000132,-0.00001983,-0.00001648,-0.00000028,0.0000 1879,-0.00001527,0.00000842,0.00003858,0.00054801,0.00029562,-0.000886 57,-0.00275244,0.03150744,-0.02710324,-0.09511995,0.01357076,-0.007651 22,-0.00007983,-0.01609406,0.01105081,-0.00152876,-0.00008805,0.000622 64,0.00022518,0.00018377,-0.00014546,0.00039814,0.00006847,-0.00005038 ,0.00187231,0.00091648,0.00231036,0.00000837,-0.00411542,-0.00216302,0 .53933852,-0.00024062,-0.00014772,-0.00013744,0.00085979,0.00004865,0. 00001575,-0.00232237,0.00043594,0.00118303,0.00068208,-0.00021085,-0.0 0101009,-0.00014803,0.00003983,0.00041895,0.00019456,-0.00002358,-0.00 034354,-0.00018735,0.00006329,0.00035347,0.00008434,-0.00002937,0.0000 2501,0.00007719,-0.00002447,-0.00002389,0.00003054,-0.00003361,-0.0001 2060,0.00220577,0.00047294,-0.00135491,0.00670832,-0.01590252,0.014100 59,-0.02773301,-0.15727124,0.07102784,-0.00399969,-0.03929118,0.029293 39,-0.00159912,0.00102608,0.00066050,0.00045401,-0.00090875,-0.0000197 9,0.00015294,0.00009584,0.00007692,0.00079533,0.00403409,0.00121903,-0 .00223924,-0.00761113,-0.00450273,-0.07665562,0.26576284,0.00014223,-0 .00002714,-0.00025060,-0.00038602,-0.00001509,-0.00017312,0.00096256,0 .00069019,-0.00038642,0.00003570,-0.00018523,0.00056100,-0.00034796,-0 .00003028,0.00006788,0.00008878,0.00005797,0.00030736,0.00020683,-0.00 006983,-0.00019674,0.00001712,0.00001410,-0.00002742,-0.00000611,0.000 02445,0.00001741,-0.00003406,0.00001478,0.00005651,-0.00091819,0.00063 004,0.00171726,-0.00613483,0.01303798,-0.01025357,0.02337324,0.0770480 1,-0.12647479,-0.00181867,0.00153674,0.00642576,-0.00037958,0.00062043 ,-0.00167335,-0.00057099,-0.00026904,0.00239264,-0.00043388,-0.0005961 9,0.00144702,0.00153893,-0.00053931,0.00104756,-0.00053946,-0.00230851 ,0.00081958,0.10525221,-0.16592077,0.19096591,0.00003394,0.00001243,-0 .00001341,-0.00005744,0.00000029,-0.00001607,0.00022016,-0.00005776,-0 .00009270,0.00003794,0.00000818,0.00005556,-0.00004040,-0.00000339,-0. 00000871,0.00000684,0.00000658,0.00005160,0.00004766,-0.00000445,-0.00 003267,0.00000138,-0.00000022,-0.00000406,-0.00000031,0.00000350,0.000 00280,-0.00000336,0.00000347,0.00000761,0.00013080,-0.00000705,0.00034 913,0.00056826,-0.00007184,-0.00269103,-0.00125256,-0.00693482,0.00531 779,0.00177107,-0.00119931,0.00221285,-0.00032620,0.00002882,-0.000314 62,-0.00008029,0.00021646,0.00019088,0.00008957,-0.00002420,0.00001709 ,-0.00008775,0.00049779,-0.00001718,-0.00000349,-0.00063178,-0.0001423 9,-0.44626171,0.10510181,-0.12091809,0.44408948,0.00002638,-0.00000921 ,0.00015381,-0.00025437,0.00001185,0.00006436,0.00054288,-0.00029906,- 0.00046697,-0.00021986,0.00010926,0.00021218,0.00010534,-0.00002067,-0 .00018122,-0.00008174,0.00000004,0.00007006,0.00003379,-0.00000654,-0. 00010909,-0.00003432,0.00000513,-0.00000048,-0.00002559,0.00000434,0.0 0000265,-0.00000085,0.00000743,0.00003059,-0.00110049,0.00034731,0.000 20052,-0.00131552,-0.00421332,0.00538662,0.03607331,-0.01231805,0.0104 7017,0.00251831,0.00143933,0.00013304,0.00115336,-0.00004661,-0.000415 25,0.00003345,-0.00019301,-0.00033499,-0.00019570,0.00011095,-0.000049 35,-0.00170367,-0.00106073,-0.00092503,-0.00046690,0.00114157,-0.00007 733,0.06115850,-0.04757662,0.03877083,-0.09707641,0.06176778,0.0000182 9,0.00004711,0.00004134,-0.00003730,-0.00003239,-0.00000850,0.00007124 ,0.00008657,-0.00012023,-0.00004620,0.00005942,-0.00001494,0.00006916, -0.00000706,-0.00000795,-0.00003073,-0.00000175,-0.00002227,-0.0000070 9,-0.00000388,0.00000688,-0.00000965,0.00000120,0.00000032,-0.00000108 ,-0.00000196,0.00000006,0.00001015,-0.00000752,-0.00000960,-0.00042333 ,0.00004819,-0.00041631,0.00031539,0.00361105,-0.00304302,-0.02783007, 0.00803057,-0.00863713,0.00163210,-0.00078998,0.00171173,0.00046273,-0 .00029858,0.00042936,0.00025093,-0.00005744,-0.00027237,0.00005213,0.0 0005355,-0.00014871,-0.00023585,0.00015773,0.00061296,-0.00011583,-0.0 0026782,-0.00042441,-0.08786696,0.04253824,-0.04384056,0.11508191,-0.0 5295861,0.05409547,0.00005255,0.00001270,0.00024189,-0.00042717,-0.000 02318,-0.00000053,0.00164697,0.00105921,-0.00006439,-0.00022224,0.0003 4879,0.00045848,-0.00011558,-0.00018331,-0.00000283,-0.00002451,0.0000 2497,0.00024419,0.00018134,-0.00004564,-0.00021812,-0.00003344,0.00001 017,-0.00000247,-0.00001269,0.00002675,0.00000248,-0.00002788,-0.00000 630,0.00004364,-0.00615090,0.00104383,0.00064675,-0.00987758,0.0093622 3,0.02434323,-0.10660493,0.03039933,0.09304515,0.00913354,-0.00530597, -0.01383619,-0.00298344,-0.00271187,-0.00166375,0.00011780,-0.00003932 ,0.00005497,0.00091308,-0.00009318,-0.00031648,0.00007851,0.00073219,0 .00019507,0.00048643,0.00099302,0.00071269,0.00517626,-0.00295523,0.00 155058,0.00033836,-0.00062968,-0.00047853,0.10807704,-0.00002084,0.000 01526,-0.00012895,0.00025883,-0.00000377,-0.00004713,-0.00070471,-0.00 021578,0.00030838,0.00040078,-0.00011651,-0.00047360,-0.00001280,0.000 10334,0.00016248,0.00008268,-0.00001185,-0.00010158,-0.00003754,0.0000 2622,0.00010652,0.00003299,-0.00000602,-0.00000020,0.00002772,-0.00001 970,0.00000236,0.00001019,-0.00000509,-0.00003842,0.00133626,-0.000563 20,-0.00128341,0.00171001,-0.00084191,-0.00562754,0.03225497,-0.067479 09,-0.05954986,0.01264552,-0.00508481,-0.01933394,-0.00238332,-0.00404 153,-0.00179725,0.00011887,-0.00004019,-0.00024108,0.00112333,-0.00022 430,-0.00079607,-0.00057673,0.00018255,-0.00024179,0.00026381,0.000848 03,0.00056618,-0.01441731,-0.00299100,0.03652782,-0.00100682,0.0011806 4,-0.00054893,-0.03218297,0.07948158,0.00001425,0.00000707,-0.00007703 ,0.00004059,-0.00001031,-0.00004772,0.00002162,0.00039262,0.00045612,0 .00007763,-0.00003104,0.00001624,-0.00012410,0.00001466,0.00014618,0.0 0006121,-0.00000205,0.00002408,0.00002511,-0.00000118,0.00000171,0.000 02035,0.00000213,-0.00000375,0.00001303,0.00000195,-0.00000005,-0.0000 0879,-0.00000015,-0.00000654,-0.00172022,0.00052923,0.00085085,-0.0037 8716,0.00140867,0.00492000,0.09460792,-0.06061681,-0.22689012,0.008334 50,-0.00477220,-0.00991101,-0.00257253,-0.00253831,-0.00042850,0.00000 504,0.00016243,0.00025738,0.00071630,0.00000654,-0.00037968,-0.0001573 7,0.00037020,-0.00002761,-0.00022752,-0.00054403,0.00086634,0.00820198 ,0.01325706,-0.02404015,0.00076318,0.00002117,0.00006932,-0.10448323,0 .05259697,0.25290332,-0.00040624,0.00002557,-0.00131122,0.00080767,-0. 00125547,0.00014299,0.00130820,0.00165636,-0.00081945,-0.00008889,0.00 032359,0.00030859,0.00083138,-0.00024421,-0.00001271,-0.00028182,-0.00 002659,-0.00061514,-0.00048004,-0.00004488,0.00061077,0.00001004,0.000 00037,0.00000766,0.00001052,0.00003649,-0.00001404,0.00001225,-0.00004 140,-0.00001422,0.00551129,0.00686421,0.00083309,-0.14885587,-0.125479 02,0.02269146,-0.01942967,-0.02437110,0.00364666,-0.00438593,0.0023762 8,-0.00143027,-0.00085909,0.00074594,0.00055436,-0.00003003,-0.0000585 4,-0.00009247,0.00034983,-0.00002527,-0.00005809,-0.00047375,-0.001335 92,-0.00078906,0.00019739,0.00021839,0.00024802,0.00324486,-0.00079070 ,0.00113102,0.00100155,-0.00015067,0.00033121,-0.00082643,0.00062527,- 0.00031787,0.16007803,0.00002602,-0.00105729,-0.00047757,0.00118850,0. 00007469,-0.00001076,-0.00578154,0.00168012,0.00238374,0.00079847,-0.0 0055120,-0.00214265,-0.00078660,0.00001978,0.00055122,0.00060719,0.000 02337,-0.00011955,-0.00006526,0.00019529,0.00005713,0.00005115,-0.0000 2988,-0.00001080,0.00000742,-0.00003125,0.00003169,0.00000712,-0.00002 517,-0.00004155,-0.00712906,-0.01943744,-0.00921348,-0.12529129,-0.203 83058,0.02919689,0.00636225,0.00942079,-0.00062050,0.00201147,-0.00108 682,0.00050617,0.00147678,-0.00312169,0.00140920,0.00003886,0.00012029 ,-0.00008844,-0.00101054,-0.00010433,-0.00070671,0.00009122,0.00071016 ,0.00050704,-0.00000737,-0.00006850,-0.00001512,0.00039025,0.00052869, -0.00004918,0.00043933,0.00015080,-0.00005562,-0.00029234,-0.00011585, -0.00016623,0.13573060,0.22363984,0.00029071,0.00070680,0.00011930,0.0 0024161,0.00051632,0.00046571,-0.00370541,-0.00027140,0.00296448,0.000 14948,-0.00007539,-0.00125090,-0.00062077,0.00017613,0.00020487,0.0003 2459,-0.00002439,0.00020951,0.00017200,0.00006179,-0.00021681,0.000015 05,-0.00001756,0.00000553,0.00001127,-0.00002207,0.00000025,-0.0000136 3,0.00000943,-0.00002264,-0.01382827,-0.02375765,-0.00219525,0.0274638 1,0.03221962,-0.05709607,-0.00443638,-0.00245830,0.00018779,-0.0004465 5,-0.00034052,-0.00100280,0.00082358,-0.00272550,0.00015149,-0.0000783 0,0.00017754,-0.00016213,-0.00093695,-0.00011670,-0.00088727,-0.000292 87,-0.00022127,0.00013491,-0.00008099,-0.00018053,0.00003545,-0.000440 16,-0.00063518,0.00041002,0.00006586,0.00009151,-0.00004044,-0.0001580 5,0.00011387,-0.00006021,-0.02388362,-0.02583977,0.06175172,-0.0016655 7,0.00084397,0.00024908,0.00040317,-0.00029293,0.00041516,0.00085773,0 .00038577,0.00033356,-0.00051574,0.00024148,0.00037271,0.00031405,0.00 001122,-0.00002283,-0.00011330,-0.00001053,-0.00024726,-0.00024202,-0. 00003659,-0.00002454,-0.00002269,-0.00002761,0.00005899,-0.00000385,0. 00000775,-0.00004228,-0.00001797,-0.00001750,0.00000634,0.00335816,0.0 0059282,0.00703044,-0.05582154,0.00707611,-0.02771452,0.00019627,0.012 77182,-0.02708597,0.00005670,-0.00033596,0.00040140,-0.00159929,-0.000 45298,-0.00007257,0.00024368,-0.00003822,0.00006950,-0.00001857,-0.000 01026,0.00000475,-0.00020083,-0.00006437,0.00015552,-0.00043921,-0.000 52501,-0.00022197,-0.00601298,0.00126469,-0.00160593,-0.00019093,0.001 55719,-0.00118333,0.00108831,0.00045809,0.00047504,0.00348183,-0.00900 898,0.01976534,0.05831309,0.00121905,0.00041246,0.00031437,0.00053266, -0.00032763,-0.00039834,-0.00174566,0.00106748,-0.00142037,0.00080854, -0.00022295,-0.00098931,0.00017820,-0.00035872,0.00001466,0.00000021,0 .00000284,-0.00031981,-0.00012018,0.00009574,0.00037425,0.00001920,-0. 00003000,0.00000268,0.00002436,0.00002880,0.00000489,0.00004977,-0.000 03877,-0.00005585,-0.00272048,0.00466414,-0.02933644,0.00821875,-0.088 65623,0.09548424,-0.00168876,-0.00386393,0.00791340,0.00022412,-0.0001 2905,-0.00011377,0.00207668,-0.00054291,-0.00231930,-0.00067326,-0.000 08769,-0.00077536,-0.00017216,0.00003260,-0.00015164,0.00003605,0.0000 2145,0.00009838,-0.00019535,0.00021658,0.00007442,0.00319218,-0.000527 69,0.00095494,0.00069733,-0.00052064,0.00041821,0.00047076,-0.00007295 ,-0.00006163,0.00372232,-0.00818846,0.02310952,-0.01490190,0.09828620, -0.00018942,0.00096534,-0.00091639,0.00083053,0.00022111,-0.00026548,- 0.00535656,0.00109118,-0.00005126,0.00131819,-0.00067696,-0.00162720,- 0.00033911,-0.00022115,0.00032272,0.00031588,0.00000514,-0.00020735,-0 .00011449,-0.00020551,0.00047449,0.00011891,-0.00002609,-0.00004709,0. 00004449,0.00009820,0.00001388,0.00006836,-0.00001114,-0.00009255,0.00 139893,-0.01043199,-0.02267325,-0.02664358,0.09549225,-0.26118600,0.00 161503,0.00222870,-0.00288300,0.00038572,0.00013900,-0.00040774,0.0030 3045,0.00098179,-0.00166418,-0.00081882,0.00004778,-0.00075360,-0.0001 5765,0.00002159,-0.00018526,-0.00021583,-0.00005152,0.00008635,-0.0002 1916,-0.00027497,0.00028762,-0.00122245,-0.00012470,0.00082842,0.00010 797,-0.00000698,0.00007963,-0.00023669,-0.00023348,0.00131221,-0.00100 666,0.00375641,-0.00340291,0.02888917,-0.09276531,0.29199548,-0.185171 69,0.02960988,-0.08065367,-0.00517792,0.00357206,-0.01326498,0.0009240 8,0.00083425,-0.00038636,-0.00096658,-0.00063099,-0.00044326,0.0001920 3,0.00026849,0.00067585,0.00137624,-0.00037548,-0.00046450,-0.00420867 ,-0.00079794,0.00376632,0.00254192,-0.00012948,0.00124038,0.00002762,- 0.00001813,-0.00018529,0.00017735,0.00005683,-0.00001572,0.00020819,0. 00046453,-0.00065060,-0.00067779,-0.00023614,0.00047564,0.00038011,-0. 00019049,-0.00010204,-0.00003724,0.00005315,-0.00000990,0.00028731,0.0 0008698,0.00012886,-0.00006358,0.00001239,-0.00009291,-0.00001843,-0.0 0002560,-0.00002157,-0.00005918,-0.00000108,-0.00003581,0.00002544,0.0 0000494,0.00000503,-0.00018354,0.00023632,-0.00014874,-0.00001949,-0.0 0000953,-0.00001220,-0.00004169,0.00002777,0.00001293,0.00011030,-0.00 011161,0.00006175,0.00023975,-0.00007066,-0.00052119,0.57815925,0.0230 5498,-0.11371170,0.02234997,0.00192267,0.00274147,0.00335213,-0.000562 11,0.00087667,0.00074566,0.00070727,-0.00021911,-0.00024480,-0.0005644 8,0.00017608,-0.00014868,0.00010823,0.00039322,0.00046506,0.00109650,0 .00030567,-0.00151928,-0.00030276,-0.00050713,-0.00046325,-0.00000652, -0.00006245,0.00007097,-0.00003358,-0.00013304,0.00003058,-0.00023563, 0.00046117,-0.00021959,0.00045663,-0.00109294,-0.00022205,-0.00014131, 0.00037713,0.00007641,0.00012699,-0.00011315,0.00006317,0.00009165,0.0 0007150,-0.00002695,-0.00004891,0.00000734,-0.00004234,0.00000190,0.00 001794,0.00005561,0.00002950,0.00005562,0.00002857,0.00002253,0.000021 75,-0.00001764,0.00005308,-0.00000951,0.00006821,0.00000908,-0.0000026 9,-0.00000812,0.00002152,-0.00001029,-0.00000999,0.00022420,0.00052996 ,-0.00029673,-0.00003828,-0.00036364,0.00012577,0.03261802,0.66439349, -0.02952295,0.00787158,-0.08506801,-0.03641544,0.01066847,-0.02295612, 0.00881104,0.00076119,-0.00584949,-0.00331502,-0.00115427,-0.00239870, -0.00041322,0.00003452,-0.00000538,-0.00228032,0.00018427,0.00065767,- 0.00001081,0.00102063,-0.00093628,-0.00249006,-0.00014836,-0.00049155, 0.00023106,0.00004820,-0.00015952,-0.00009286,-0.00000739,-0.00031539, -0.00283863,-0.00019288,0.00149847,0.00042637,-0.00076426,-0.00185608, 0.00009362,-0.00012662,0.00020397,0.00004218,-0.00000196,-0.00016633,0 .00057570,0.00035571,0.00056239,-0.00004145,-0.00007528,-0.00016849,-0 .00007702,0.00000093,-0.00007141,-0.00014369,0.00008467,0.00003333,-0. 00003303,-0.00001178,0.00009352,-0.00004879,0.00026195,0.00016973,-0.0 0000101,-0.00014045,-0.00006184,-0.00018374,0.00012546,0.00010219,0.00 017445,0.00025271,-0.00000687,-0.00001535,-0.00008222,0.00055058,-0.00 230358,0.04816661,0.20212038,-0.02597782,-0.02332471,0.01063112,0.0013 2096,-0.00017173,0.00108941,-0.00085596,0.00009150,0.00026296,0.000095 19,-0.00003504,0.00005108,0.00008366,-0.00001124,0.00011323,0.00048532 ,-0.00016203,-0.00020094,-0.00018218,0.00024865,0.00029584,0.00086346, -0.00006340,-0.00013029,-0.00001557,0.00000497,-0.00001921,0.00003766, 0.00003027,0.00001317,0.00033023,0.00017282,-0.00034244,-0.00017362,-0 .00019194,0.00029279,0.00007858,0.00000163,-0.00006731,-0.00000587,0.0 0000268,0.00001759,0.00006285,0.00002402,0.00000123,-0.00002857,0.0000 0870,-0.00002123,0.00000227,-0.00000575,0.00000413,-0.00000278,-0.0000 0039,-0.00000753,0.00001258,0.00000547,-0.00000809,-0.00004760,0.00006 224,-0.00004528,-0.00000495,0.00000895,-0.00000598,0.00000204,-0.00000 038,-0.00000194,0.00000780,0.00002330,-0.00003493,0.00009482,-0.000050 33,-0.00020164,-0.25129599,-0.17271277,0.03762189,0.26958913,0.0105355 9,0.00945067,-0.00102383,0.00061075,-0.00028423,0.00038737,-0.00025604 ,0.00002656,0.00015263,0.00024922,-0.00001627,-0.00001897,-0.00019734, 0.00001781,0.00012486,0.00061993,-0.00013034,0.00010285,-0.00117311,0. 00007865,0.00017891,0.00061484,0.00014785,-0.00014706,-0.00003166,0.00 002068,0.00000521,0.00005982,0.00003738,0.00004508,0.00026031,-0.00008 476,-0.00005306,0.00004216,0.00017402,0.00012721,-0.00002263,0.0000179 0,0.00000777,-0.00000269,0.00000105,0.00000926,-0.00007501,-0.00005702 ,-0.00005176,0.00001633,0.00000780,0.00002172,0.00000599,0.00000003,0. 00000451,0.00001456,-0.00000881,-0.00000307,0.00000030,-0.00000230,-0. 00000699,0.00001458,-0.00005872,-0.00000649,0.00000125,0.00001264,0.00 001104,0.00001763,-0.00001379,-0.00001010,-0.00001771,-0.00004198,0.00 001592,-0.00004085,0.00003438,0.00000265,-0.16449554,-0.21636824,0.036 98802,0.18077481,0.22854548,-0.01879524,-0.01206212,-0.00280475,-0.000 54662,-0.00105408,0.00112377,-0.00133432,0.00043829,-0.00002494,0.0003 1325,-0.00005523,0.00014653,-0.00005083,0.00003873,0.00023124,0.000774 25,0.00016221,-0.00020808,-0.00132829,-0.00008158,-0.00006334,0.000847 13,-0.00070870,-0.00240268,-0.00006413,0.00000435,0.00006250,0.0000884 1,-0.00000128,0.00009750,0.00082407,-0.00001090,-0.00049197,0.00004097 ,0.00010719,0.00037680,-0.00007829,0.00007900,-0.00001691,0.00000028,- 0.00000427,0.00003065,-0.00016865,-0.00008280,-0.00015699,0.00001898,0 .00001033,0.00003831,0.00001739,0.00000452,0.00001645,0.00004344,-0.00 002150,-0.00000053,0.00000082,0.00000025,-0.00002021,0.00004163,-0.000 12144,-0.00002249,0.00000393,0.00004189,0.00002206,0.00005177,-0.00003 484,-0.00003083,-0.00000984,-0.00005500,0.00002416,-0.00001106,0.00002 311,-0.00005232,0.07568839,0.07395352,-0.02898319,-0.04637256,-0.04848 305,0.03517381,-0.01008932,0.03310739,0.01394555,0.00130282,-0.0007519 9,0.00092682,-0.00054713,-0.00018283,-0.00005328,-0.00009615,0.0000648 5,0.00011633,0.00025543,-0.00004696,-0.00004485,-0.00007787,0.00001885 ,-0.00029243,0.00066423,-0.00025214,0.00000687,0.00006627,-0.00011951, -0.00005990,0.00000214,0.00001666,-0.00001502,-0.00001254,-0.00000312, -0.00001246,0.00022291,-0.00012850,-0.00007679,-0.00026307,0.00031951, 0.00026085,0.00010292,-0.00011643,-0.00008741,-0.00005953,0.00005023,- 0.00002413,0.00002369,0.00002184,0.00001402,-0.00000189,-0.00000412,0. 00000056,-0.00001016,-0.00001755,-0.00003184,-0.00001230,-0.00002701,- 0.00001311,-0.00000784,-0.00000727,0.00000701,-0.00005590,0.00001562,- 0.00004848,-0.00000687,0.00001410,-0.00000079,-0.00000678,0.00000207,0 .00000190,-0.00007075,-0.00019316,0.00010256,0.00009089,0.00011408,-0. 00017403,-0.09501344,0.09826447,0.02807587,0.00991498,-0.03073528,-0.0 1047597,0.09954956,0.00467420,-0.00917331,-0.00528122,-0.00197169,0.00 064164,-0.00117300,0.00101026,0.00006512,-0.00010270,-0.00029951,-0.00 011628,-0.00025025,-0.00006988,-0.00005613,-0.00004773,-0.00055118,0.0 0009009,0.00021341,0.00090453,0.00042044,0.00001074,-0.00075533,-0.000 34521,0.00033610,0.00004031,0.00002688,-0.00002332,-0.00006180,-0.0000 1072,-0.00006335,-0.00054269,0.00001749,0.00022734,0.00002745,-0.00015 967,-0.00029135,-0.00002522,0.00001975,0.00004282,0.00001422,-0.000004 27,-0.00002710,0.00007827,0.00007417,0.00006402,-0.00001122,-0.0000157 6,-0.00002127,-0.00001495,-0.00000021,-0.00000971,-0.00001843,0.000014 07,0.00000751,-0.00000729,-0.00000108,0.00001654,0.00000092,0.00001906 ,0.00003226,0.00000126,-0.00001729,-0.00000853,-0.00002472,0.00001584, 0.00001273,0.00005169,0.00005568,-0.00001178,-0.00003377,-0.00000184,0 .00009826,0.08477527,-0.33723244,-0.10114772,0.01140969,-0.02340047,-0 .01260884,-0.10092743,0.36678497,-0.01013946,0.02084804,-0.00041491,0. 00039911,0.00156136,0.00255614,-0.00197540,-0.00013392,0.00013819,0.00 027249,-0.00007019,0.00043633,0.00019848,-0.00000123,0.00008372,0.0003 6826,-0.00032632,-0.00039392,-0.00014767,-0.00011819,-0.00003869,0.000 62193,0.00094392,-0.00110844,-0.00005691,0.00002938,0.00007057,0.00005 420,0.00006903,0.00007764,0.00111215,0.00009051,-0.00052259,-0.0000236 9,0.00022596,0.00047589,-0.00005980,0.00001702,-0.00002924,-0.00001375 ,-0.00001258,0.00005717,-0.00021564,-0.00010911,-0.00016389,0.00003286 ,0.00001539,0.00004890,0.00002742,0.00001269,0.00003170,0.00004615,-0. 00001920,-0.00000506,0.00000990,0.00000607,-0.00002977,0.00004382,-0.0 0006760,-0.00002365,0.00000126,0.00003150,0.00001413,0.00004461,-0.000 03615,-0.00002696,-0.00006124,-0.00006940,-0.00002979,-0.00003486,-0.0 0004903,-0.00010686,0.03969654,-0.15274152,-0.06433284,0.00023912,0.01 096496,-0.00221667,-0.02918548,0.11870249,0.06566428,-0.17652076,-0.11 055858,0.05790363,-0.00010159,-0.00159831,0.00577327,-0.00094938,0.000 85039,-0.00148441,0.00020892,0.00035148,0.00060395,-0.00007834,-0.0000 5451,-0.00031076,-0.00004315,0.00001072,0.00039731,0.00100210,-0.00066 105,-0.00046856,0.00006980,-0.00000676,-0.00031298,0.00001142,0.000056 95,0.00003629,0.00001529,-0.00002966,0.00003830,0.00154440,-0.00096092 ,0.00075377,-0.00132975,0.00151303,0.00047458,0.00022318,0.00025715,-0 .00014649,-0.00000284,0.00001942,0.00003220,-0.00037295,-0.00034512,-0 .00008587,0.00011699,0.00000822,0.00013012,0.00003983,0.00006062,0.000 02657,0.00001510,-0.00001245,-0.00001519,0.00001513,-0.00000517,-0.000 01221,-0.00014566,0.00004814,-0.00009599,-0.00002564,0.00004823,-0.000 01929,0.00002968,-0.00002772,-0.00000140,0.00001228,-0.00002666,-0.000 13919,-0.00070522,0.00089743,-0.00089248,-0.02885229,-0.01812241,-0.00 016375,-0.00525537,0.00306121,-0.00081892,0.00019698,-0.00001839,0.000 88684,0.20500822,-0.11409026,-0.14898306,0.05070528,0.00198474,0.00339 239,-0.00155486,-0.00200463,0.00109621,0.00099266,0.00034887,-0.000377 33,-0.00021968,-0.00018313,-0.00001294,0.00012616,0.00021205,-0.000167 08,-0.00005064,0.00012935,-0.00036242,-0.00016535,0.00011494,0.0000906 4,0.00004752,0.00001826,0.00002136,-0.00002489,0.00000605,0.00005093,- 0.00001187,0.00110321,-0.00029018,-0.00075721,-0.00041318,-0.00073047, 0.00167036,0.00032607,-0.00003433,-0.00028470,-0.00004364,0.00003561,0 .00003145,0.00010468,0.00008565,-0.00007855,-0.00005486,0.00001625,-0. 00003367,0.00000028,-0.00000157,-0.00001400,-0.00002048,-0.00001452,-0 .00003419,0.00002256,0.00000873,-0.00000541,-0.00021617,0.00018470,-0. 00018784,-0.00002278,0.00004419,-0.00000913,0.00001360,0.00000092,-0.0 0001796,0.00008643,0.00013765,-0.00019015,0.00094907,-0.00046164,-0.00 087042,0.00935675,0.00931578,-0.00286218,0.00359260,0.00112176,0.00057 735,-0.00016905,0.00042795,-0.00081435,0.12116858,0.15461664,0.0623336 6,0.05352611,-0.07402386,0.02410647,0.01931735,-0.01720251,0.00364068, 0.00007705,-0.00128029,-0.00016267,-0.00026561,0.00069319,0.00055318,0 .00003877,-0.00037937,0.00055522,-0.00170802,-0.00021541,-0.00245068,0 .00071442,-0.00402169,0.00023707,0.00065339,0.00020708,0.00000426,-0.0 0024186,-0.00039110,-0.00003895,0.00019854,-0.00004482,-0.00105016,-0. 00060627,0.00196423,-0.00051379,0.00079115,-0.00037779,-0.00010792,0.0 0010834,0.00011769,-0.00001115,-0.00000307,-0.00000662,-0.00037517,-0. 00028093,0.00006810,0.00019934,-0.00001933,0.00012960,0.00000402,0.000 04180,-0.00004126,0.00001152,-0.00000527,0.00000516,-0.00002428,-0.000 00496,0.00001732,0.00003787,-0.00006905,0.00002773,0.00000228,0.000002 61,0.00000230,-0.00001233,-0.00001353,-0.00000426,0.00003932,-0.000055 12,0.00001101,0.00000837,0.00008155,0.00033601,-0.01621742,-0.01175532 ,0.00346857,-0.00378849,0.00120665,-0.00012715,0.00069161,0.00017068,0 .00012343,-0.05960145,-0.05529570,0.08705056,-0.05786925,0.04435356,0. 01758209,0.00099168,0.00212916,0.00411129,-0.00000715,0.00041100,-0.00 127567,-0.00011488,0.00008250,0.00096202,0.00048537,-0.00006966,-0.000 42142,-0.00044480,-0.00025128,-0.00003891,0.00032520,-0.00003708,0.000 25833,-0.00008037,0.00022909,-0.00013440,-0.00000450,0.00001719,0.0000 3364,-0.00000036,0.00005667,0.00001364,-0.00010574,0.00013186,0.000601 39,-0.00130783,0.00021144,-0.00174419,-0.00029231,0.00006648,-0.000124 95,0.00000923,-0.00006103,0.00005876,-0.00013756,-0.00002131,0.0000478 1,0.00005627,-0.00000208,0.00005393,0.00004089,0.00002677,0.00004275,0 .00003475,0.00002429,0.00003152,-0.00000237,-0.00000101,-0.00001360,0. 00012232,-0.00010267,0.00013304,0.00002438,-0.00000850,0.00000897,0.00 003333,-0.00000804,0.00000956,-0.00078673,0.00045448,-0.00039155,-0.00 116873,-0.00014294,0.00018615,-0.01286208,0.03395953,0.00433855,0.0008 6474,0.00014858,0.00129999,-0.00606128,0.00234543,-0.00214121,0.005873 61,-0.02231990,-0.00807040,0.07238418,0.04921012,-0.26443873,-0.078841 65,-0.00151396,0.00413922,-0.00193538,0.00177807,0.00002199,-0.0005466 1,-0.00034458,0.00002559,-0.00019408,0.00001621,0.00000882,0.00014745, -0.00013059,-0.00018772,-0.00012379,-0.00061222,-0.00012392,0.00044629 ,-0.00007589,0.00000931,0.00008671,-0.00001105,0.00000213,-0.00001675, -0.00000843,0.00000132,-0.00002031,-0.00034364,0.00011596,0.00038892,0 .00166732,-0.00096849,-0.00038349,-0.00025822,0.00040182,0.00048880,0. 00015688,-0.00012088,0.00000052,-0.00004181,0.00012639,-0.00004063,-0. 00000013,-0.00002562,-0.00001757,0.00002192,0.00004502,0.00006254,0.00 001866,0.00007623,0.00004062,0.00000903,0.00001546,0.00000685,0.000153 84,-0.00009400,0.00017613,0.00001326,-0.00004882,-0.00000556,-0.000043 04,0.00000327,-0.00000144,0.00115378,0.00040334,-0.00001356,-0.0003242 6,-0.00046793,0.00062504,0.00511503,-0.00991851,-0.00010953,0.00026741 ,0.00077226,-0.00005510,0.00167269,0.00186154,0.00105046,0.00407616,-0 .01921183,-0.00660436,-0.06162255,0.28757678,0.02055207,-0.08626955,-0 .07696358,0.00732715,-0.02823022,-0.01613072,0.00323736,-0.00013588,-0 .00172864,-0.00033666,0.00139724,0.00043190,0.00101816,-0.00018125,-0. 00045654,-0.00012767,0.00159720,-0.00139528,-0.00250634,-0.00034009,-0 .00115443,0.00030906,-0.00095429,0.00022025,0.00004288,0.00013785,-0.0 0029910,-0.00000393,-0.00033364,0.00004318,-0.00227711,-0.00074518,0.0 0126439,-0.00028594,-0.00111084,-0.00050692,-0.00014802,0.00040257,0.0 0005576,0.00018025,-0.00011395,0.00001863,0.00023214,0.00024924,0.0001 5949,-0.00004352,-0.00001706,-0.00008642,0.00003302,0.00000942,0.00000 602,0.00000129,0.00008556,0.00005398,-0.00000674,0.00001158,0.00001183 ,0.00006380,0.00002001,0.00010107,0.00002022,-0.00001776,-0.00001727,0 .00002182,0.00001773,0.00000851,-0.00028370,0.00108526,-0.00030211,0.0 0004708,-0.00003021,0.00023507,-0.00622194,0.01816403,0.00436670,0.000 61429,-0.00055222,0.00027928,-0.00355397,0.00113299,-0.00033481,-0.002 48790,0.00933198,0.00389415,-0.01541713,0.08538949,0.08822561\\-0.0000 0572,0.00000101,-0.00000226,0.00000267,-0.00000101,0.00000229,-0.00000 172,0.00000574,-0.00000480,-0.00000240,-0.00000215,0.00000440,0.000000 82,-0.00000380,0.00000081,0.00000035,-0.00000214,-0.00000072,-0.000002 52,-0.00000004,0.00000097,0.00000050,-0.00000057,-0.00000038,-0.000000 03,0.00000068,0.00000051,-0.00000093,-0.00000158,0.00000072,0.00000672 ,-0.00000631,-0.00000243,-0.00000174,0.00000170,0.00000779,-0.00000535 ,-0.00000523,-0.00000264,0.00000399,0.00000499,0.00000381,-0.00000977, -0.00000094,-0.00000061,0.00000233,-0.00000068,-0.00000218,0.00000104, 0.00000143,0.00000071,0.00000098,0.00000119,0.00000015,0.00000100,-0.0 0000020,-0.00000032,0.00000122,0.00000872,-0.00000266,0.00000211,-0.00 000428,0.00000059,0.00000174,0.00000110,-0.00000044,0.00000157,0.00000 088,-0.00000244,-0.00000171,0.00000117,-0.00000471,0.00000268,-0.00000 265,0.00000397,-0.00000024,0.00000110,0.00000037,0.00000056,0.00000016 ,-0.00000121,-0.00000032,0.00000126,0.00000040,0.00000216,0.00000046,0 .00000030\\\@ The archive entry for this job was punched. NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH Job cpu time: 0 days 1 hours 8 minutes 32.4 seconds. Elapsed time: 0 days 0 hours 5 minutes 43.5 seconds. File lengths (MBytes): RWF= 199 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 3 19:23:05 2020.