Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/106810/Gau-595492.inp" -scrdir="/scratch/webmo-1704971/106810/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 595493. 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 13-Feb-2024 ****************************************** -------------------------------------------- #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; ------------- C12H15N imine ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 N 4 B10 3 A9 2 D8 0 C 11 B11 4 A10 3 D9 0 C 12 B12 11 A11 4 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 H 17 B17 16 A16 15 D15 0 H 16 B18 15 A17 14 D16 0 H 15 B19 14 A18 13 D17 0 H 14 B20 13 A19 12 D18 0 H 13 B21 12 A20 11 D19 0 H 3 B22 2 A21 1 D20 0 H 3 B23 2 A22 1 D21 0 H 2 B24 1 A23 6 D22 0 H 2 B25 1 A24 6 D23 0 H 1 B26 2 A25 3 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.53749 B2 1.53588 B3 1.50482 B4 1.50583 B5 1.538 B6 1.11687 B7 1.11677 B8 1.11523 B9 1.11515 B10 1.26452 B11 1.26658 B12 1.34523 B13 1.34232 B14 1.34167 B15 1.34194 B16 1.3418 B17 1.10439 B18 1.10424 B19 1.10356 B20 1.10411 B21 1.10456 B22 1.11587 B23 1.11495 B24 1.11672 B25 1.11659 B26 1.11595 B27 1.11717 A1 111.10701 A2 109.31074 A3 116.94764 A4 111.1541 A5 109.84727 A6 109.22282 A7 110.0042 A8 110.52574 A9 120.00514 A10 120.51737 A11 119.63964 A12 120.49241 A13 120.01328 A14 119.82616 A15 120.04718 A16 118.92859 A17 119.97839 A18 120.02799 A19 120.11396 A20 120.28829 A21 110.4765 A22 109.99156 A23 109.15732 A24 110.15056 A25 109.43554 A26 109.71694 D1 53.13751 D2 -54.14985 D3 -56.69979 D4 179.10201 D5 -63.43717 D6 65.22177 D7 -176.24432 D8 128.05816 D9 -112.24917 D10 -115.15706 D11 179.94901 D12 -0.09768 D13 0.55391 D14 -0.12848 D15 179.6968 D16 179.84843 D17 -179.65266 D18 -179.93067 D19 -0.08258 D20 175.58205 D21 -65.88574 D22 64.18481 D23 -178.55266 D24 64.46411 D25 -178.382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5375 estimate D2E/DX2 ! ! R2 R(1,6) 1.538 estimate D2E/DX2 ! ! R3 R(1,27) 1.1159 estimate D2E/DX2 ! ! R4 R(1,28) 1.1172 estimate D2E/DX2 ! ! R5 R(2,3) 1.5359 estimate D2E/DX2 ! ! R6 R(2,25) 1.1167 estimate D2E/DX2 ! ! R7 R(2,26) 1.1166 estimate D2E/DX2 ! ! R8 R(3,4) 1.5048 estimate D2E/DX2 ! ! R9 R(3,23) 1.1159 estimate D2E/DX2 ! ! R10 R(3,24) 1.115 estimate D2E/DX2 ! ! R11 R(4,5) 1.5058 estimate D2E/DX2 ! ! R12 R(4,11) 1.2645 estimate D2E/DX2 ! ! R13 R(5,6) 1.5364 estimate D2E/DX2 ! ! R14 R(5,9) 1.1152 estimate D2E/DX2 ! ! R15 R(5,10) 1.1152 estimate D2E/DX2 ! ! R16 R(6,7) 1.1169 estimate D2E/DX2 ! ! R17 R(6,8) 1.1168 estimate D2E/DX2 ! ! R18 R(11,12) 1.2666 estimate D2E/DX2 ! ! R19 R(12,13) 1.3452 estimate D2E/DX2 ! ! R20 R(12,17) 1.3449 estimate D2E/DX2 ! ! R21 R(13,14) 1.3423 estimate D2E/DX2 ! ! R22 R(13,22) 1.1046 estimate D2E/DX2 ! ! R23 R(14,15) 1.3417 estimate D2E/DX2 ! ! R24 R(14,21) 1.1041 estimate D2E/DX2 ! ! R25 R(15,16) 1.3419 estimate D2E/DX2 ! ! R26 R(15,20) 1.1036 estimate D2E/DX2 ! ! R27 R(16,17) 1.3418 estimate D2E/DX2 ! ! R28 R(16,19) 1.1042 estimate D2E/DX2 ! ! R29 R(17,18) 1.1044 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.1541 estimate D2E/DX2 ! ! A2 A(2,1,27) 109.4355 estimate D2E/DX2 ! ! A3 A(2,1,28) 109.7169 estimate D2E/DX2 ! ! A4 A(6,1,27) 109.5746 estimate D2E/DX2 ! ! A5 A(6,1,28) 109.8371 estimate D2E/DX2 ! ! A6 A(27,1,28) 107.0307 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.107 estimate D2E/DX2 ! ! A8 A(1,2,25) 109.1573 estimate D2E/DX2 ! ! A9 A(1,2,26) 110.1506 estimate D2E/DX2 ! ! A10 A(3,2,25) 109.5225 estimate D2E/DX2 ! ! A11 A(3,2,26) 109.7638 estimate D2E/DX2 ! ! A12 A(25,2,26) 107.0477 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.3107 estimate D2E/DX2 ! ! A14 A(2,3,23) 110.4765 estimate D2E/DX2 ! ! A15 A(2,3,24) 109.9916 estimate D2E/DX2 ! ! A16 A(4,3,23) 111.0159 estimate D2E/DX2 ! ! A17 A(4,3,24) 108.495 estimate D2E/DX2 ! ! A18 A(23,3,24) 107.5123 estimate D2E/DX2 ! ! A19 A(3,4,5) 116.9476 estimate D2E/DX2 ! ! A20 A(3,4,11) 120.0051 estimate D2E/DX2 ! ! A21 A(5,4,11) 123.0081 estimate D2E/DX2 ! ! A22 A(4,5,6) 108.954 estimate D2E/DX2 ! ! A23 A(4,5,9) 108.48 estimate D2E/DX2 ! ! A24 A(4,5,10) 111.3606 estimate D2E/DX2 ! ! A25 A(6,5,9) 110.0042 estimate D2E/DX2 ! ! A26 A(6,5,10) 110.5257 estimate D2E/DX2 ! ! A27 A(9,5,10) 107.4827 estimate D2E/DX2 ! ! A28 A(1,6,5) 111.1941 estimate D2E/DX2 ! ! A29 A(1,6,7) 109.8473 estimate D2E/DX2 ! ! A30 A(1,6,8) 109.2228 estimate D2E/DX2 ! ! A31 A(5,6,7) 110.0352 estimate D2E/DX2 ! ! A32 A(5,6,8) 109.1285 estimate D2E/DX2 ! ! A33 A(7,6,8) 107.3246 estimate D2E/DX2 ! ! A34 A(4,11,12) 120.5174 estimate D2E/DX2 ! ! A35 A(11,12,13) 119.6396 estimate D2E/DX2 ! ! A36 A(11,12,17) 121.2292 estimate D2E/DX2 ! ! A37 A(13,12,17) 119.127 estimate D2E/DX2 ! ! A38 A(12,13,14) 120.4924 estimate D2E/DX2 ! ! A39 A(12,13,22) 120.2883 estimate D2E/DX2 ! ! A40 A(14,13,22) 119.2193 estimate D2E/DX2 ! ! A41 A(13,14,15) 120.0133 estimate D2E/DX2 ! ! A42 A(13,14,21) 120.114 estimate D2E/DX2 ! ! A43 A(15,14,21) 119.8726 estimate D2E/DX2 ! ! A44 A(14,15,16) 119.8262 estimate D2E/DX2 ! ! A45 A(14,15,20) 120.028 estimate D2E/DX2 ! ! A46 A(16,15,20) 120.1455 estimate D2E/DX2 ! ! A47 A(15,16,17) 120.0472 estimate D2E/DX2 ! ! A48 A(15,16,19) 119.9784 estimate D2E/DX2 ! ! A49 A(17,16,19) 119.9744 estimate D2E/DX2 ! ! A50 A(12,17,16) 120.4835 estimate D2E/DX2 ! ! A51 A(12,17,18) 120.5863 estimate D2E/DX2 ! ! A52 A(16,17,18) 118.9286 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -56.6998 estimate D2E/DX2 ! ! D2 D(6,1,2,25) 64.1848 estimate D2E/DX2 ! ! D3 D(6,1,2,26) -178.5527 estimate D2E/DX2 ! ! D4 D(27,1,2,3) 64.4641 estimate D2E/DX2 ! ! D5 D(27,1,2,25) -174.6513 estimate D2E/DX2 ! ! D6 D(27,1,2,26) -57.3888 estimate D2E/DX2 ! ! D7 D(28,1,2,3) -178.382 estimate D2E/DX2 ! ! D8 D(28,1,2,25) -57.4974 estimate D2E/DX2 ! ! D9 D(28,1,2,26) 59.7651 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 57.0547 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 179.102 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -63.4372 estimate D2E/DX2 ! ! D13 D(27,1,6,5) -64.0276 estimate D2E/DX2 ! ! D14 D(27,1,6,7) 58.0197 estimate D2E/DX2 ! ! D15 D(27,1,6,8) 175.4805 estimate D2E/DX2 ! ! D16 D(28,1,6,5) 178.6668 estimate D2E/DX2 ! ! D17 D(28,1,6,7) -59.2859 estimate D2E/DX2 ! ! D18 D(28,1,6,8) 58.1749 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 53.1375 estimate D2E/DX2 ! ! D20 D(1,2,3,23) 175.582 estimate D2E/DX2 ! ! D21 D(1,2,3,24) -65.8857 estimate D2E/DX2 ! ! D22 D(25,2,3,4) -67.5319 estimate D2E/DX2 ! ! D23 D(25,2,3,23) 54.9127 estimate D2E/DX2 ! ! D24 D(25,2,3,24) 173.4449 estimate D2E/DX2 ! ! D25 D(26,2,3,4) 175.2154 estimate D2E/DX2 ! ! D26 D(26,2,3,23) -62.34 estimate D2E/DX2 ! ! D27 D(26,2,3,24) 56.1922 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -54.1499 estimate D2E/DX2 ! ! D29 D(2,3,4,11) 128.0582 estimate D2E/DX2 ! ! D30 D(23,3,4,5) -176.271 estimate D2E/DX2 ! ! D31 D(23,3,4,11) 5.937 estimate D2E/DX2 ! ! D32 D(24,3,4,5) 65.7974 estimate D2E/DX2 ! ! D33 D(24,3,4,11) -111.9946 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 54.2626 estimate D2E/DX2 ! ! D35 D(3,4,5,9) -65.4825 estimate D2E/DX2 ! ! D36 D(3,4,5,10) 176.4297 estimate D2E/DX2 ! ! D37 D(11,4,5,6) -128.0176 estimate D2E/DX2 ! ! D38 D(11,4,5,9) 112.2373 estimate D2E/DX2 ! ! D39 D(11,4,5,10) -5.8505 estimate D2E/DX2 ! ! D40 D(3,4,11,12) -112.2492 estimate D2E/DX2 ! ! D41 D(5,4,11,12) 70.098 estimate D2E/DX2 ! ! D42 D(4,5,6,1) -53.5741 estimate D2E/DX2 ! ! D43 D(4,5,6,7) -175.5122 estimate D2E/DX2 ! ! D44 D(4,5,6,8) 66.9735 estimate D2E/DX2 ! ! D45 D(9,5,6,1) 65.2218 estimate D2E/DX2 ! ! D46 D(9,5,6,7) -56.7163 estimate D2E/DX2 ! ! D47 D(9,5,6,8) -174.2307 estimate D2E/DX2 ! ! D48 D(10,5,6,1) -176.2443 estimate D2E/DX2 ! ! D49 D(10,5,6,7) 61.8176 estimate D2E/DX2 ! ! D50 D(10,5,6,8) -55.6967 estimate D2E/DX2 ! ! D51 D(4,11,12,13) -115.1571 estimate D2E/DX2 ! ! D52 D(4,11,12,17) 65.5838 estimate D2E/DX2 ! ! D53 D(11,12,13,14) 179.949 estimate D2E/DX2 ! ! D54 D(11,12,13,22) -0.0826 estimate D2E/DX2 ! ! D55 D(17,12,13,14) -0.7762 estimate D2E/DX2 ! ! D56 D(17,12,13,22) 179.1922 estimate D2E/DX2 ! ! D57 D(11,12,17,16) -179.533 estimate D2E/DX2 ! ! D58 D(11,12,17,18) 0.0038 estimate D2E/DX2 ! ! D59 D(13,12,17,16) 1.2042 estimate D2E/DX2 ! ! D60 D(13,12,17,18) -179.2591 estimate D2E/DX2 ! ! D61 D(12,13,14,15) -0.0977 estimate D2E/DX2 ! ! D62 D(12,13,14,21) -179.9307 estimate D2E/DX2 ! ! D63 D(22,13,14,15) 179.9336 estimate D2E/DX2 ! ! D64 D(22,13,14,21) 0.1006 estimate D2E/DX2 ! ! D65 D(13,14,15,16) 0.5539 estimate D2E/DX2 ! ! D66 D(13,14,15,20) -179.6527 estimate D2E/DX2 ! ! D67 D(21,14,15,16) -179.6127 estimate D2E/DX2 ! ! D68 D(21,14,15,20) 0.1807 estimate D2E/DX2 ! ! D69 D(14,15,16,17) -0.1285 estimate D2E/DX2 ! ! D70 D(14,15,16,19) 179.8484 estimate D2E/DX2 ! ! D71 D(20,15,16,17) -179.9217 estimate D2E/DX2 ! ! D72 D(20,15,16,19) 0.0552 estimate D2E/DX2 ! ! D73 D(15,16,17,12) -0.7589 estimate D2E/DX2 ! ! D74 D(15,16,17,18) 179.6968 estimate D2E/DX2 ! ! D75 D(19,16,17,12) 179.2642 estimate D2E/DX2 ! ! D76 D(19,16,17,18) -0.2801 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= 167 maximum allowed number of steps= 168. 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 1.537495 3 6 0 1.432838 0.000000 2.090582 4 6 0 2.203878 1.136236 1.474995 5 6 0 2.231019 1.206794 -0.028937 6 6 0 0.787503 1.198849 -0.555031 7 1 0 0.787304 1.168559 -1.671490 8 1 0 0.280873 2.145522 -0.247947 9 1 0 2.782546 0.317539 -0.414647 10 1 0 2.771311 2.115708 -0.383237 11 7 0 2.825574 1.952349 2.214229 12 6 0 2.446285 3.157550 2.302865 13 6 0 3.246333 4.141496 1.854069 14 6 0 2.861046 5.424552 1.938601 15 6 0 1.669385 5.733672 2.471953 16 6 0 0.869921 4.758101 2.930116 17 6 0 1.260980 3.476918 2.852280 18 1 0 0.590659 2.689295 3.239579 19 1 0 -0.110302 5.009862 3.371851 20 1 0 1.349939 6.788017 2.536335 21 1 0 3.522171 6.227090 1.567247 22 1 0 4.229609 3.901814 1.411606 23 1 0 1.421677 0.080526 3.203482 24 1 0 1.942601 -0.956334 1.828495 25 1 0 -0.541478 0.905296 1.903960 26 1 0 -0.553198 -0.890382 1.922145 27 1 0 0.453647 -0.949558 -0.371328 28 1 0 -1.051247 0.029695 -0.376902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537495 0.000000 3 C 2.534474 1.535881 0.000000 4 C 2.885086 2.480326 1.504820 0.000000 5 C 2.536658 2.981192 2.566282 1.505831 0.000000 6 C 1.538005 2.536940 2.975394 2.476095 1.536417 7 H 2.186152 3.504706 3.991921 3.450811 2.187180 8 H 2.177988 2.805345 3.376242 2.772208 2.175373 9 H 2.831135 3.413832 2.863340 2.139128 1.115226 10 H 3.507600 3.980653 3.519590 2.175861 1.115154 11 N 4.086361 3.500500 2.401388 1.264521 2.437446 12 C 4.610598 4.066967 3.322989 2.197690 3.047801 13 C 5.579269 5.271707 4.527327 3.203436 3.631674 14 C 6.431914 6.145912 5.611474 4.363079 4.696555 15 C 6.463157 6.044424 5.751208 4.734557 5.202164 16 C 5.655251 5.033456 4.864279 4.124891 4.818751 17 C 4.670602 3.925263 3.563520 2.874850 3.794186 18 H 4.251595 3.237017 3.043315 2.851005 3.946110 19 H 6.039890 5.336268 5.396448 4.894740 5.613419 20 H 7.371059 6.992653 6.803142 5.813630 6.205399 21 H 7.323838 7.154245 6.589070 5.259582 5.423860 22 H 5.925063 5.755831 4.848410 3.428706 3.651391 23 H 3.505702 2.191612 1.115865 2.171182 3.517392 24 H 2.834020 2.184709 1.114954 2.138241 2.865722 25 H 2.176654 1.116717 2.179980 2.788248 3.393189 26 H 2.189395 1.116586 2.183000 3.450882 3.994588 27 H 1.115948 2.179692 2.814512 3.289795 2.815340 28 H 1.117165 2.184243 3.501434 3.905099 3.504271 6 7 8 9 10 6 C 0.000000 7 H 1.116870 0.000000 8 H 1.116766 1.799279 0.000000 9 H 2.185546 2.506966 3.102850 0.000000 10 H 2.192177 2.548131 2.494288 1.798479 0.000000 11 N 3.519986 4.457318 3.546143 3.096037 2.603164 12 C 3.841307 4.743817 3.495691 3.945074 2.899348 13 C 4.528663 5.226351 4.146847 4.470439 3.055324 14 C 5.326758 5.953708 4.710661 5.623658 4.043196 15 C 5.523131 6.227877 4.711756 6.237475 4.738778 16 C 4.982100 5.836645 4.156036 5.879130 4.644979 17 C 4.125960 5.100724 3.513493 4.792666 3.821330 18 H 4.081574 5.144892 3.543232 4.876778 4.267205 19 H 5.545294 6.402859 4.632537 6.687604 5.548019 20 H 6.411839 7.042774 5.517961 7.254499 5.689875 21 H 6.104563 6.599822 5.519071 6.276762 4.612119 22 H 4.798101 5.368950 4.629383 4.275069 2.922031 23 H 3.972310 5.035037 4.180671 3.872854 4.339128 24 H 3.414713 4.254384 4.085886 2.712922 3.875043 25 H 2.810516 3.823456 2.616319 4.095184 4.203681 26 H 3.506960 4.353206 3.823832 4.248159 5.040211 27 H 2.181940 2.507623 3.102354 2.651638 3.842859 28 H 2.186242 2.520564 2.503578 3.844769 4.354704 11 12 13 14 15 11 N 0.000000 12 C 1.266580 0.000000 13 C 2.258123 1.345231 0.000000 14 C 3.483307 2.333241 1.342321 0.000000 15 C 3.962525 2.696029 2.324559 1.341669 0.000000 16 C 3.494183 2.332409 2.680562 2.322033 1.341937 17 C 2.275824 1.344917 2.319422 2.681100 2.324733 18 H 2.566959 2.130737 3.328833 3.785344 3.319809 19 H 4.394070 3.333156 3.784802 3.324918 2.121557 20 H 5.066058 3.799576 3.326541 2.121265 1.103555 21 H 4.379183 3.334778 2.123218 1.104110 2.120088 22 H 2.532969 2.128031 1.104559 2.114100 3.321865 23 H 2.540328 3.365859 4.652071 5.677176 5.705661 24 H 3.064126 4.171662 5.261962 6.447586 6.726431 25 H 3.539721 3.762778 4.982268 5.657035 5.340763 26 H 4.425215 5.052484 6.305622 7.178838 7.008584 27 H 4.553263 5.290581 6.218547 7.194486 7.363955 28 H 5.043838 5.403458 6.352428 7.054933 6.932040 16 17 18 19 20 16 C 0.000000 17 C 1.341795 0.000000 18 H 2.110381 1.104391 0.000000 19 H 1.104242 2.121388 2.427730 0.000000 20 H 2.122744 3.327328 4.227361 2.447902 0.000000 21 H 3.324120 3.785201 4.889422 4.234750 2.443842 22 H 3.785050 3.326986 4.248957 4.889290 4.229384 23 H 4.717931 3.418281 2.738170 5.164656 6.740970 24 H 5.917683 4.600702 4.136365 6.495526 7.799183 25 H 4.229556 3.280458 2.499653 4.380420 6.211583 26 H 5.911567 4.819719 3.982226 6.091854 7.934543 27 H 6.606829 5.535081 5.128223 7.060037 8.314320 28 H 6.081536 5.259026 4.779986 6.304015 7.741290 21 22 23 24 25 21 H 0.000000 22 H 2.435488 0.000000 23 H 6.698477 5.069274 0.000000 24 H 7.359679 5.385703 1.799174 0.000000 25 H 6.704335 5.655510 2.494591 3.105159 0.000000 26 H 8.209323 6.789774 2.546491 2.498426 1.795808 27 H 8.042276 6.400981 3.844141 2.656361 3.099628 28 H 7.943776 6.788189 4.351677 3.846968 2.495771 26 27 28 26 H 0.000000 27 H 2.505445 0.000000 28 H 2.525908 1.795459 0.000000 Stoichiometry C12H15N Framework group C1[X(C12H15N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.101155 0.331339 0.979292 2 6 0 2.588768 1.241928 -0.148617 3 6 0 2.021350 0.415339 -1.312111 4 6 0 0.993045 -0.547713 -0.783336 5 6 0 1.423196 -1.458882 0.335711 6 6 0 1.991657 -0.607863 1.481658 7 1 0 2.391168 -1.269534 2.287872 8 1 0 1.168859 0.000940 1.928344 9 1 0 2.208280 -2.149273 -0.052532 10 1 0 0.575037 -2.085839 0.697814 11 7 0 -0.157408 -0.594437 -1.306108 12 6 0 -1.175195 -0.212441 -0.656174 13 6 0 -2.129152 -1.103106 -0.330096 14 6 0 -3.214359 -0.717159 0.359249 15 6 0 -3.352977 0.564761 0.730115 16 6 0 -2.409870 1.460670 0.400429 17 6 0 -1.330131 1.074077 -0.296080 18 1 0 -0.567867 1.827731 -0.561860 19 1 0 -2.522628 2.516873 0.702207 20 1 0 -4.242288 0.881187 1.301809 21 1 0 -3.992964 -1.453666 0.624561 22 1 0 -2.027889 -2.161960 -0.627798 23 1 0 1.580642 1.085052 -2.088265 24 1 0 2.837049 -0.169530 -1.797586 25 1 0 1.792908 1.913147 0.255276 26 1 0 3.413507 1.897626 -0.518251 27 1 0 3.962138 -0.272891 0.606524 28 1 0 3.480985 0.955493 1.824407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7088491 0.5088163 0.4939714 Standard basis: 6-31G(d) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 424 primitive gaussians, 225 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.7899625165 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 225 RedAO= T EigKep= 3.14D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -520.963978195 A.U. after 15 cycles NFock= 15 Conv=0.82D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.29334 -10.25655 -10.20245 -10.20051 -10.19840 Alpha occ. eigenvalues -- -10.19666 -10.19629 -10.19202 -10.16189 -10.15915 Alpha occ. eigenvalues -- -10.15375 -10.15085 -10.14884 -0.96575 -0.85698 Alpha occ. eigenvalues -- -0.83078 -0.75879 -0.75500 -0.73759 -0.70240 Alpha occ. eigenvalues -- -0.62744 -0.61855 -0.59681 -0.57676 -0.54177 Alpha occ. eigenvalues -- -0.51708 -0.47497 -0.46688 -0.45563 -0.45392 Alpha occ. eigenvalues -- -0.43465 -0.42106 -0.41420 -0.41061 -0.40320 Alpha occ. eigenvalues -- -0.39519 -0.37959 -0.35955 -0.34573 -0.33862 Alpha occ. eigenvalues -- -0.33018 -0.32739 -0.32522 -0.31303 -0.24064 Alpha occ. eigenvalues -- -0.23724 -0.17597 Alpha virt. eigenvalues -- -0.04869 0.02751 0.04576 0.07856 0.09223 Alpha virt. eigenvalues -- 0.10622 0.11672 0.13160 0.14016 0.15041 Alpha virt. eigenvalues -- 0.15286 0.15823 0.16066 0.16529 0.17440 Alpha virt. eigenvalues -- 0.18727 0.20231 0.21272 0.21369 0.22314 Alpha virt. eigenvalues -- 0.22968 0.24006 0.26045 0.26628 0.30645 Alpha virt. eigenvalues -- 0.32435 0.33096 0.34687 0.38570 0.39022 Alpha virt. eigenvalues -- 0.48122 0.50026 0.50967 0.51806 0.52592 Alpha virt. eigenvalues -- 0.53646 0.55086 0.55547 0.57126 0.57517 Alpha virt. eigenvalues -- 0.58562 0.60474 0.61518 0.61845 0.62548 Alpha virt. eigenvalues -- 0.63086 0.63821 0.64470 0.64739 0.65074 Alpha virt. eigenvalues -- 0.66368 0.68109 0.68766 0.70624 0.71222 Alpha virt. eigenvalues -- 0.71974 0.73767 0.76112 0.77074 0.77347 Alpha virt. eigenvalues -- 0.79800 0.83113 0.83611 0.83817 0.84393 Alpha virt. eigenvalues -- 0.84574 0.86130 0.86690 0.87380 0.88271 Alpha virt. eigenvalues -- 0.88532 0.88835 0.91104 0.91421 0.92311 Alpha virt. eigenvalues -- 0.93796 0.94823 0.96055 0.97769 1.00694 Alpha virt. eigenvalues -- 1.02669 1.05731 1.07545 1.09980 1.13456 Alpha virt. eigenvalues -- 1.16251 1.18023 1.20643 1.22477 1.23584 Alpha virt. eigenvalues -- 1.27424 1.30304 1.34272 1.35317 1.38263 Alpha virt. eigenvalues -- 1.41647 1.44621 1.46568 1.48281 1.50683 Alpha virt. eigenvalues -- 1.51716 1.53959 1.54248 1.55598 1.57293 Alpha virt. eigenvalues -- 1.58477 1.66554 1.69702 1.74975 1.79016 Alpha virt. eigenvalues -- 1.80214 1.84151 1.85990 1.86821 1.88347 Alpha virt. eigenvalues -- 1.89953 1.91705 1.94815 1.95803 1.97203 Alpha virt. eigenvalues -- 1.98571 1.99642 2.02025 2.02718 2.03131 Alpha virt. eigenvalues -- 2.05913 2.09751 2.12016 2.12824 2.17952 Alpha virt. eigenvalues -- 2.20211 2.20830 2.22771 2.24524 2.25430 Alpha virt. eigenvalues -- 2.30499 2.31865 2.32012 2.33643 2.34620 Alpha virt. eigenvalues -- 2.35707 2.37551 2.38967 2.39211 2.42192 Alpha virt. eigenvalues -- 2.50077 2.53428 2.58639 2.60507 2.62484 Alpha virt. eigenvalues -- 2.63057 2.69018 2.71560 2.72056 2.77435 Alpha virt. eigenvalues -- 2.80383 2.81962 2.83544 2.85521 2.90635 Alpha virt. eigenvalues -- 2.98332 3.05222 3.10275 3.33060 3.61476 Alpha virt. eigenvalues -- 4.10023 4.11422 4.15322 4.15573 4.24372 Alpha virt. eigenvalues -- 4.24906 4.29895 4.36986 4.42520 4.54098 Alpha virt. eigenvalues -- 4.55877 4.58349 4.79181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.018858 0.369177 -0.041667 -0.014945 -0.049982 0.379962 2 C 0.369177 5.040598 0.341376 -0.028719 -0.006156 -0.047857 3 C -0.041667 0.341376 5.262422 0.337910 -0.119646 -0.004522 4 C -0.014945 -0.028719 0.337910 4.646513 0.348915 -0.029106 5 C -0.049982 -0.006156 -0.119646 0.348915 5.239008 0.319988 6 C 0.379962 -0.047857 -0.004522 -0.029106 0.319988 5.053206 7 H -0.032113 0.005033 -0.000358 0.003848 -0.029672 0.358407 8 H -0.039384 -0.004318 -0.000436 -0.006297 -0.036887 0.375697 9 H -0.003580 -0.000471 -0.002978 -0.032861 0.368121 -0.038119 10 H 0.004197 0.000028 0.004688 -0.029360 0.359219 -0.026846 11 N 0.000497 0.000252 -0.081524 0.595992 -0.093782 0.003634 12 C -0.000029 0.000384 -0.001079 -0.058018 0.002389 0.000099 13 C -0.000007 0.000033 -0.000516 -0.000968 0.003844 -0.000365 14 C 0.000000 -0.000001 0.000038 -0.000492 -0.000359 0.000030 15 C 0.000000 -0.000000 0.000002 0.000099 -0.000016 0.000005 16 C 0.000000 -0.000039 -0.000128 0.001701 0.000044 -0.000086 17 C -0.000014 -0.000805 0.001142 -0.016473 0.001349 -0.000194 18 H -0.000083 -0.000196 -0.001322 0.003775 0.000636 -0.000082 19 H 0.000000 0.000004 0.000001 -0.000059 -0.000002 0.000001 20 H 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000000 21 H -0.000000 -0.000000 -0.000000 0.000003 0.000004 -0.000000 22 H 0.000000 0.000002 -0.000013 0.000548 0.000070 0.000034 23 H 0.004064 -0.028914 0.355445 -0.028550 0.005356 -0.000088 24 H -0.004764 -0.031242 0.330328 -0.032483 0.005977 -0.001780 25 H -0.040237 0.372403 -0.045505 -0.002336 0.001212 -0.005150 26 H -0.029662 0.368701 -0.030212 0.003926 -0.000097 0.004560 27 H 0.371372 -0.042246 -0.002628 -0.002613 -0.002083 -0.042561 28 H 0.366670 -0.031813 0.004622 0.000258 0.004593 -0.031505 7 8 9 10 11 12 1 C -0.032113 -0.039384 -0.003580 0.004197 0.000497 -0.000029 2 C 0.005033 -0.004318 -0.000471 0.000028 0.000252 0.000384 3 C -0.000358 -0.000436 -0.002978 0.004688 -0.081524 -0.001079 4 C 0.003848 -0.006297 -0.032861 -0.029360 0.595992 -0.058018 5 C -0.029672 -0.036887 0.368121 0.359219 -0.093782 0.002389 6 C 0.358407 0.375697 -0.038119 -0.026846 0.003634 0.000099 7 H 0.603631 -0.031684 -0.005018 -0.002203 -0.000203 -0.000004 8 H -0.031684 0.579832 0.005031 -0.003567 -0.000320 0.001393 9 H -0.005018 0.005031 0.575558 -0.031243 -0.000179 -0.000243 10 H -0.002203 -0.003567 -0.031243 0.556789 -0.004729 0.003534 11 N -0.000203 -0.000320 -0.000179 -0.004729 6.995419 0.298222 12 C -0.000004 0.001393 -0.000243 0.003534 0.298222 4.449811 13 C 0.000018 0.000091 0.000063 0.004146 -0.110858 0.544961 14 C -0.000001 -0.000033 -0.000000 0.000155 0.011492 0.003214 15 C -0.000000 -0.000023 -0.000000 -0.000016 0.001189 -0.044516 16 C 0.000002 0.000139 0.000002 -0.000064 0.009501 -0.003701 17 C 0.000023 0.001140 -0.000070 0.000501 -0.095893 0.571481 18 H 0.000003 0.000015 -0.000001 -0.000018 -0.009318 -0.042285 19 H -0.000000 -0.000001 -0.000000 0.000000 -0.000230 0.004089 20 H 0.000000 -0.000000 -0.000000 -0.000000 0.000007 0.001136 21 H 0.000000 0.000000 0.000000 -0.000012 -0.000290 0.003890 22 H -0.000001 -0.000005 -0.000054 0.001189 -0.009028 -0.047356 23 H 0.000015 -0.000015 -0.000075 -0.000111 0.003294 0.000576 24 H 0.000033 0.000095 0.002201 -0.000132 0.002772 -0.000103 25 H 0.000055 0.004693 0.000107 -0.000030 0.000277 0.000258 26 H -0.000165 -0.000035 -0.000049 0.000010 -0.000063 0.000002 27 H -0.003548 0.005261 0.004729 -0.000027 -0.000047 -0.000003 28 H -0.002596 -0.003561 -0.000005 -0.000134 -0.000001 -0.000000 13 14 15 16 17 18 1 C -0.000007 0.000000 0.000000 0.000000 -0.000014 -0.000083 2 C 0.000033 -0.000001 -0.000000 -0.000039 -0.000805 -0.000196 3 C -0.000516 0.000038 0.000002 -0.000128 0.001142 -0.001322 4 C -0.000968 -0.000492 0.000099 0.001701 -0.016473 0.003775 5 C 0.003844 -0.000359 -0.000016 0.000044 0.001349 0.000636 6 C -0.000365 0.000030 0.000005 -0.000086 -0.000194 -0.000082 7 H 0.000018 -0.000001 -0.000000 0.000002 0.000023 0.000003 8 H 0.000091 -0.000033 -0.000023 0.000139 0.001140 0.000015 9 H 0.000063 -0.000000 -0.000000 0.000002 -0.000070 -0.000001 10 H 0.004146 0.000155 -0.000016 -0.000064 0.000501 -0.000018 11 N -0.110858 0.011492 0.001189 0.009501 -0.095893 -0.009318 12 C 0.544961 0.003214 -0.044516 -0.003701 0.571481 -0.042285 13 C 5.079250 0.500329 -0.049882 -0.054337 -0.076479 0.008163 14 C 0.500329 4.862627 0.576564 -0.022255 -0.054470 0.000459 15 C -0.049882 0.576564 4.846407 0.577410 -0.049385 0.005882 16 C -0.054337 -0.022255 0.577410 4.844133 0.522145 -0.047118 17 C -0.076479 -0.054470 -0.049385 0.522145 5.037782 0.341443 18 H 0.008163 0.000459 0.005882 -0.047118 0.341443 0.635516 19 H 0.001452 0.005371 -0.044903 0.346971 -0.037858 -0.007810 20 H 0.005862 -0.046163 0.354626 -0.047354 0.006099 -0.000243 21 H -0.035831 0.344733 -0.047130 0.005764 0.001263 0.000028 22 H 0.354102 -0.048681 0.006322 0.000483 0.007588 -0.000216 23 H 0.000004 -0.000002 0.000001 0.000020 0.000120 0.001570 24 H 0.000013 -0.000000 0.000000 0.000002 -0.000083 0.000087 25 H 0.000033 -0.000003 0.000000 0.000083 0.000612 0.004134 26 H -0.000000 0.000000 0.000000 0.000000 0.000018 -0.000028 27 H 0.000000 -0.000000 0.000000 -0.000000 -0.000004 0.000002 28 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000001 19 20 21 22 23 24 1 C 0.000000 0.000000 -0.000000 0.000000 0.004064 -0.004764 2 C 0.000004 0.000000 -0.000000 0.000002 -0.028914 -0.031242 3 C 0.000001 0.000000 -0.000000 -0.000013 0.355445 0.330328 4 C -0.000059 -0.000001 0.000003 0.000548 -0.028550 -0.032483 5 C -0.000002 0.000000 0.000004 0.000070 0.005356 0.005977 6 C 0.000001 -0.000000 -0.000000 0.000034 -0.000088 -0.001780 7 H -0.000000 0.000000 0.000000 -0.000001 0.000015 0.000033 8 H -0.000001 -0.000000 0.000000 -0.000005 -0.000015 0.000095 9 H -0.000000 -0.000000 0.000000 -0.000054 -0.000075 0.002201 10 H 0.000000 -0.000000 -0.000012 0.001189 -0.000111 -0.000132 11 N -0.000230 0.000007 -0.000290 -0.009028 0.003294 0.002772 12 C 0.004089 0.001136 0.003890 -0.047356 0.000576 -0.000103 13 C 0.001452 0.005862 -0.035831 0.354102 0.000004 0.000013 14 C 0.005371 -0.046163 0.344733 -0.048681 -0.000002 -0.000000 15 C -0.044903 0.354626 -0.047130 0.006322 0.000001 0.000000 16 C 0.346971 -0.047354 0.005764 0.000483 0.000020 0.000002 17 C -0.037858 0.006099 0.001263 0.007588 0.000120 -0.000083 18 H -0.007810 -0.000243 0.000028 -0.000216 0.001570 0.000087 19 H 0.628154 -0.007754 -0.000267 0.000026 -0.000001 -0.000000 20 H -0.007754 0.637007 -0.007792 -0.000242 -0.000000 -0.000000 21 H -0.000267 -0.007792 0.633198 -0.008063 0.000000 0.000000 22 H 0.000026 -0.000242 -0.008063 0.635927 0.000002 -0.000002 23 H -0.000001 -0.000000 0.000000 0.000002 0.556530 -0.026281 24 H -0.000000 -0.000000 0.000000 -0.000002 -0.026281 0.607314 25 H -0.000018 -0.000000 0.000000 -0.000000 -0.003559 0.005768 26 H -0.000000 -0.000000 -0.000000 -0.000000 -0.002162 -0.006272 27 H -0.000000 0.000000 0.000000 -0.000000 -0.000021 0.004849 28 H 0.000000 -0.000000 -0.000000 0.000000 -0.000142 -0.000018 25 26 27 28 1 C -0.040237 -0.029662 0.371372 0.366670 2 C 0.372403 0.368701 -0.042246 -0.031813 3 C -0.045505 -0.030212 -0.002628 0.004622 4 C -0.002336 0.003926 -0.002613 0.000258 5 C 0.001212 -0.000097 -0.002083 0.004593 6 C -0.005150 0.004560 -0.042561 -0.031505 7 H 0.000055 -0.000165 -0.003548 -0.002596 8 H 0.004693 -0.000035 0.005261 -0.003561 9 H 0.000107 -0.000049 0.004729 -0.000005 10 H -0.000030 0.000010 -0.000027 -0.000134 11 N 0.000277 -0.000063 -0.000047 -0.000001 12 C 0.000258 0.000002 -0.000003 -0.000000 13 C 0.000033 -0.000000 0.000000 0.000000 14 C -0.000003 0.000000 -0.000000 0.000000 15 C 0.000000 0.000000 0.000000 -0.000000 16 C 0.000083 0.000000 -0.000000 -0.000000 17 C 0.000612 0.000018 -0.000004 0.000000 18 H 0.004134 -0.000028 0.000002 -0.000001 19 H -0.000018 -0.000000 -0.000000 0.000000 20 H -0.000000 -0.000000 0.000000 -0.000000 21 H 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 -0.000000 -0.000000 0.000000 23 H -0.003559 -0.002162 -0.000021 -0.000142 24 H 0.005768 -0.006272 0.004849 -0.000018 25 H 0.591251 -0.033562 0.005378 -0.003744 26 H -0.033562 0.585862 -0.003998 -0.002314 27 H 0.005378 -0.003998 0.610641 -0.033583 28 H -0.003744 -0.002314 -0.033583 0.594469 Mulliken charges: 1 1 C -0.258331 2 C -0.275214 3 C -0.305437 4 C 0.339792 5 C -0.322041 6 C -0.267364 7 H 0.136499 8 H 0.153179 9 H 0.159135 10 H 0.164037 11 N -0.516081 12 C 0.311896 13 C -0.173121 14 C -0.132552 15 C -0.132638 16 C -0.133317 17 C -0.160978 18 H 0.107009 19 H 0.112834 20 H 0.104812 21 H 0.110504 22 H 0.107368 23 H 0.162926 24 H 0.143722 25 H 0.147882 26 H 0.145541 27 H 0.131132 28 H 0.138807 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011607 2 C 0.018210 3 C 0.001210 4 C 0.339792 5 C 0.001131 6 C 0.022314 11 N -0.516081 12 C 0.311896 13 C -0.065753 14 C -0.022049 15 C -0.027826 16 C -0.020483 17 C -0.053969 Electronic spatial extent (au): = 2540.7601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1250 Y= -0.1317 Z= 1.1076 Tot= 3.3181 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.9266 YY= -73.8350 ZZ= -81.0383 XY= 0.1458 XZ= -2.5351 YZ= -0.2761 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6734 YY= 2.7650 ZZ= -4.4384 XY= 0.1458 XZ= -2.5351 YZ= -0.2761 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.6555 YYY= -1.5147 ZZZ= 2.9637 XYY= 0.7398 XXY= -4.9763 XXZ= 5.1387 XZZ= 7.7171 YZZ= 1.5527 YYZ= 0.6016 XYZ= -2.1561 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2451.3920 YYYY= -543.7180 ZZZZ= -475.2601 XXXY= 12.7478 XXXZ= -45.2973 YYYX= -2.3939 YYYZ= 3.8079 ZZZX= 1.6693 ZZZY= -3.5471 XXYY= -483.8019 XXZZ= -490.7179 YYZZ= -169.8681 XXYZ= 7.5970 YYXZ= -5.5169 ZZXY= -0.2516 N-N= 7.797899625165D+02 E-N=-2.766698968862D+03 KE= 5.170776078992D+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 -0.009036692 -0.004315215 -0.005602620 2 6 -0.012929339 -0.003264110 -0.000735956 3 6 0.014984908 -0.024735351 0.008327108 4 6 0.016231365 -0.032320269 -0.003248869 5 6 -0.008458211 0.013301529 -0.010575020 6 6 -0.009354012 0.001746702 -0.016185114 7 1 -0.000999237 0.001807370 0.011435652 8 1 0.005888836 -0.009301900 -0.004291003 9 1 -0.004714508 0.006628655 0.005271172 10 1 -0.004648978 -0.010376863 0.006835142 11 7 0.001988349 -0.127994143 0.019400541 12 6 0.026148190 0.076105650 -0.009280547 13 6 0.064047377 0.016075038 -0.025609368 14 6 0.042332978 0.047424990 -0.021990996 15 6 -0.022525013 0.073833647 0.004893757 16 6 -0.057698862 0.014386262 0.025172252 17 6 -0.060339677 -0.035533981 0.027987506 18 1 0.009318882 0.005027877 -0.003483355 19 1 0.008472305 -0.002948283 -0.003771312 20 1 0.002616906 -0.009005297 -0.000302678 21 1 -0.005574857 -0.007027369 0.002604343 22 1 -0.010257018 -0.001310401 0.004773554 23 1 0.004190301 0.001232277 -0.014677539 24 1 -0.008276152 0.002271374 0.002338313 25 1 0.005160726 -0.009247211 -0.003162036 26 1 0.006283967 0.010545292 -0.002515735 27 1 -0.004489919 0.008209234 0.002946355 28 1 0.011637384 -0.001215501 0.003446450 ------------------------------------------------------------------- Cartesian Forces: Max 0.127994143 RMS 0.025321452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.169562098 RMS 0.021012244 Search for a local minimum. Step number 1 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00517 0.00519 0.00849 0.01157 0.02269 Eigenvalues --- 0.02662 0.02820 0.02832 0.02838 0.02848 Eigenvalues --- 0.02856 0.02858 0.02858 0.02859 0.02938 Eigenvalues --- 0.03457 0.03484 0.03995 0.04249 0.04399 Eigenvalues --- 0.04838 0.04961 0.05547 0.05957 0.06155 Eigenvalues --- 0.06813 0.08024 0.08029 0.08030 0.08235 Eigenvalues --- 0.08880 0.08940 0.09319 0.12022 0.12292 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16186 0.16374 0.21999 0.22000 0.22502 Eigenvalues --- 0.23481 0.24973 0.24998 0.25000 0.27509 Eigenvalues --- 0.27883 0.28094 0.28863 0.31131 0.31258 Eigenvalues --- 0.31853 0.31883 0.31894 0.31899 0.31913 Eigenvalues --- 0.31978 0.31987 0.32053 0.32060 0.32081 Eigenvalues --- 0.33183 0.33201 0.33217 0.33232 0.33292 Eigenvalues --- 0.50034 0.50173 0.56202 0.56459 0.56736 Eigenvalues --- 0.56804 0.77399 0.78094 RFO step: Lambda=-1.17039265D-01 EMin= 5.17141080D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.752 Iteration 1 RMS(Cart)= 0.21412162 RMS(Int)= 0.00603380 Iteration 2 RMS(Cart)= 0.01941434 RMS(Int)= 0.00008523 Iteration 3 RMS(Cart)= 0.00016662 RMS(Int)= 0.00005384 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90544 -0.00060 0.00000 -0.00113 -0.00115 2.90429 R2 2.90641 -0.00232 0.00000 -0.00436 -0.00442 2.90199 R3 2.10884 -0.00979 0.00000 -0.01685 -0.01685 2.09199 R4 2.11114 -0.01215 0.00000 -0.02096 -0.02096 2.09018 R5 2.90239 0.00687 0.00000 0.01209 0.01206 2.91446 R6 2.11029 -0.01104 0.00000 -0.01902 -0.01902 2.09126 R7 2.11004 -0.01239 0.00000 -0.02135 -0.02135 2.08869 R8 2.84370 0.00996 0.00000 0.01722 0.01728 2.86097 R9 2.10868 -0.01459 0.00000 -0.02510 -0.02510 2.08358 R10 2.10696 -0.00628 0.00000 -0.01078 -0.01078 2.09617 R11 2.84561 0.00720 0.00000 0.01247 0.01249 2.85810 R12 2.38960 0.04284 0.00000 0.03586 0.03586 2.42545 R13 2.90341 0.00560 0.00000 0.01101 0.01104 2.91445 R14 2.10747 -0.00944 0.00000 -0.01621 -0.01621 2.09126 R15 2.10734 -0.01288 0.00000 -0.02212 -0.02212 2.08521 R16 2.11058 -0.01148 0.00000 -0.01980 -0.01980 2.09078 R17 2.11038 -0.01174 0.00000 -0.02023 -0.02023 2.09015 R18 2.39349 0.16956 0.00000 0.14303 0.14303 2.53652 R19 2.54212 0.08087 0.00000 0.09052 0.09061 2.63273 R20 2.54152 0.07679 0.00000 0.08586 0.08596 2.62748 R21 2.53662 0.06021 0.00000 0.06621 0.06621 2.60283 R22 2.08731 -0.01076 0.00000 -0.01801 -0.01801 2.06930 R23 2.53539 0.06058 0.00000 0.06568 0.06558 2.60097 R24 2.08647 -0.00932 0.00000 -0.01559 -0.01559 2.07087 R25 2.53589 0.06076 0.00000 0.06590 0.06580 2.60170 R26 2.08542 -0.00938 0.00000 -0.01566 -0.01566 2.06975 R27 2.53563 0.06101 0.00000 0.06689 0.06690 2.60252 R28 2.08672 -0.00970 0.00000 -0.01623 -0.01623 2.07048 R29 2.08700 -0.01046 0.00000 -0.01751 -0.01751 2.06948 A1 1.94001 0.00149 0.00000 0.00038 0.00028 1.94028 A2 1.91001 -0.00210 0.00000 -0.00429 -0.00424 1.90577 A3 1.91492 0.00156 0.00000 0.00556 0.00558 1.92050 A4 1.91244 0.00006 0.00000 0.00032 0.00033 1.91277 A5 1.91702 -0.00085 0.00000 -0.00002 0.00002 1.91704 A6 1.86804 -0.00024 0.00000 -0.00207 -0.00208 1.86596 A7 1.93918 0.00165 0.00000 0.00565 0.00559 1.94478 A8 1.90515 0.00045 0.00000 0.00136 0.00138 1.90654 A9 1.92249 -0.00014 0.00000 0.00062 0.00063 1.92312 A10 1.91153 -0.00005 0.00000 -0.00011 -0.00012 1.91141 A11 1.91574 -0.00178 0.00000 -0.00608 -0.00606 1.90968 A12 1.86833 -0.00019 0.00000 -0.00167 -0.00169 1.86665 A13 1.90783 0.00216 0.00000 0.00428 0.00437 1.91220 A14 1.92818 0.00456 0.00000 0.01281 0.01284 1.94102 A15 1.91971 -0.00664 0.00000 -0.01835 -0.01841 1.90130 A16 1.93759 -0.00628 0.00000 -0.01804 -0.01806 1.91953 A17 1.89359 0.00592 0.00000 0.01959 0.01965 1.91324 A18 1.87644 0.00017 0.00000 -0.00051 -0.00040 1.87605 A19 2.04112 -0.01143 0.00000 -0.02609 -0.02602 2.01510 A20 2.09448 0.01250 0.00000 0.02692 0.02688 2.12136 A21 2.14690 -0.00107 0.00000 -0.00091 -0.00094 2.14595 A22 1.90161 0.00892 0.00000 0.02353 0.02360 1.92520 A23 1.89333 -0.00300 0.00000 -0.01106 -0.01112 1.88221 A24 1.94361 -0.00562 0.00000 -0.01401 -0.01414 1.92947 A25 1.91994 -0.00273 0.00000 -0.00641 -0.00629 1.91364 A26 1.92904 0.00065 0.00000 0.00477 0.00475 1.93379 A27 1.87593 0.00150 0.00000 0.00233 0.00224 1.87817 A28 1.94070 -0.00204 0.00000 -0.00351 -0.00350 1.93720 A29 1.91720 -0.00012 0.00000 0.00187 0.00189 1.91909 A30 1.90630 0.00208 0.00000 0.00315 0.00310 1.90940 A31 1.92048 0.00288 0.00000 0.00750 0.00749 1.92796 A32 1.90465 -0.00167 0.00000 -0.00541 -0.00540 1.89926 A33 1.87317 -0.00111 0.00000 -0.00367 -0.00366 1.86951 A34 2.10342 0.07068 0.00000 0.14472 0.14472 2.24815 A35 2.08811 0.01771 0.00000 0.03505 0.03494 2.12305 A36 2.11585 -0.00080 0.00000 -0.00286 -0.00296 2.11289 A37 2.07916 -0.01693 0.00000 -0.03227 -0.03207 2.04709 A38 2.10299 0.00686 0.00000 0.01648 0.01657 2.11956 A39 2.09943 -0.00733 0.00000 -0.01881 -0.01886 2.08057 A40 2.08077 0.00047 0.00000 0.00233 0.00228 2.08305 A41 2.09463 0.00291 0.00000 0.00459 0.00448 2.09911 A42 2.09638 -0.00179 0.00000 -0.00319 -0.00314 2.09324 A43 2.09217 -0.00112 0.00000 -0.00140 -0.00135 2.09082 A44 2.09136 -0.00315 0.00000 -0.01060 -0.01080 2.08056 A45 2.09488 0.00179 0.00000 0.00587 0.00597 2.10085 A46 2.09694 0.00137 0.00000 0.00473 0.00483 2.10176 A47 2.09522 0.00547 0.00000 0.01006 0.00997 2.10519 A48 2.09402 -0.00195 0.00000 -0.00289 -0.00284 2.09118 A49 2.09395 -0.00353 0.00000 -0.00717 -0.00713 2.08682 A50 2.10283 0.00482 0.00000 0.01170 0.01180 2.11463 A51 2.10463 -0.00620 0.00000 -0.01611 -0.01616 2.08846 A52 2.07570 0.00138 0.00000 0.00443 0.00438 2.08008 D1 -0.98960 -0.00076 0.00000 -0.00221 -0.00219 -0.99179 D2 1.12024 0.00052 0.00000 0.00214 0.00215 1.12239 D3 -3.11633 0.00048 0.00000 0.00127 0.00128 -3.11505 D4 1.12511 -0.00112 0.00000 -0.00443 -0.00442 1.12069 D5 -3.04824 0.00016 0.00000 -0.00008 -0.00007 -3.04831 D6 -1.00162 0.00012 0.00000 -0.00094 -0.00094 -1.00256 D7 -3.11335 -0.00172 0.00000 -0.00620 -0.00619 -3.11954 D8 -1.00352 -0.00044 0.00000 -0.00185 -0.00184 -1.00536 D9 1.04310 -0.00048 0.00000 -0.00272 -0.00271 1.04039 D10 0.99579 -0.00403 0.00000 -0.01460 -0.01458 0.98121 D11 3.12592 -0.00184 0.00000 -0.00619 -0.00617 3.11975 D12 -1.10719 -0.00202 0.00000 -0.00770 -0.00768 -1.11487 D13 -1.11749 -0.00241 0.00000 -0.00968 -0.00967 -1.12716 D14 1.01263 -0.00021 0.00000 -0.00127 -0.00126 1.01138 D15 3.06271 -0.00040 0.00000 -0.00278 -0.00277 3.05995 D16 3.11832 -0.00166 0.00000 -0.00735 -0.00735 3.11097 D17 -1.03473 0.00054 0.00000 0.00106 0.00106 -1.03367 D18 1.01534 0.00036 0.00000 -0.00045 -0.00045 1.01490 D19 0.92742 0.00408 0.00000 0.01372 0.01372 0.94115 D20 3.06448 0.00064 0.00000 0.00236 0.00241 3.06689 D21 -1.14992 -0.00048 0.00000 -0.00179 -0.00177 -1.15169 D22 -1.17865 0.00249 0.00000 0.00848 0.00847 -1.17019 D23 0.95841 -0.00095 0.00000 -0.00289 -0.00285 0.95556 D24 3.02718 -0.00206 0.00000 -0.00704 -0.00703 3.02016 D25 3.05809 0.00379 0.00000 0.01412 0.01410 3.07218 D26 -1.08804 0.00035 0.00000 0.00276 0.00278 -1.08526 D27 0.98074 -0.00076 0.00000 -0.00140 -0.00140 0.97934 D28 -0.94509 0.00267 0.00000 0.00554 0.00554 -0.93956 D29 2.23504 0.00276 0.00000 0.00803 0.00806 2.24309 D30 -3.07651 -0.00040 0.00000 -0.00161 -0.00164 -3.07814 D31 0.10362 -0.00031 0.00000 0.00087 0.00089 0.10451 D32 1.14838 -0.00057 0.00000 -0.00248 -0.00242 1.14596 D33 -1.95467 -0.00048 0.00000 0.00000 0.00010 -1.95457 D34 0.94706 -0.00187 0.00000 -0.00698 -0.00689 0.94017 D35 -1.14289 -0.00199 0.00000 -0.00644 -0.00634 -1.14923 D36 3.07928 0.00134 0.00000 0.00582 0.00576 3.08504 D37 -2.23433 -0.00165 0.00000 -0.00890 -0.00879 -2.24312 D38 1.95891 -0.00177 0.00000 -0.00836 -0.00825 1.95067 D39 -0.10211 0.00156 0.00000 0.00390 0.00385 -0.09826 D40 -1.95912 -0.03795 0.00000 -0.18861 -0.18864 -2.14776 D41 1.22344 -0.03764 0.00000 -0.18545 -0.18543 1.03802 D42 -0.93504 -0.00079 0.00000 0.00271 0.00280 -0.93224 D43 -3.06327 -0.00124 0.00000 -0.00243 -0.00237 -3.06564 D44 1.16891 -0.00058 0.00000 0.00087 0.00094 1.16985 D45 1.13833 -0.00067 0.00000 -0.00033 -0.00029 1.13804 D46 -0.98989 -0.00113 0.00000 -0.00548 -0.00546 -0.99535 D47 -3.04090 -0.00047 0.00000 -0.00218 -0.00215 -3.04305 D48 -3.07604 -0.00012 0.00000 0.00148 0.00146 -3.07458 D49 1.07892 -0.00058 0.00000 -0.00366 -0.00371 1.07521 D50 -0.97209 0.00008 0.00000 -0.00036 -0.00039 -0.97248 D51 -2.00987 -0.00906 0.00000 -0.04485 -0.04492 -2.05479 D52 1.14465 -0.00768 0.00000 -0.03811 -0.03804 1.10661 D53 3.14070 0.00102 0.00000 0.00518 0.00522 -3.13726 D54 -0.00144 0.00095 0.00000 0.00476 0.00479 0.00335 D55 -0.01355 -0.00022 0.00000 -0.00122 -0.00122 -0.01476 D56 3.12749 -0.00029 0.00000 -0.00164 -0.00164 3.12585 D57 -3.13344 -0.00074 0.00000 -0.00399 -0.00390 -3.13734 D58 0.00007 -0.00018 0.00000 -0.00104 -0.00099 -0.00092 D59 0.02102 0.00039 0.00000 0.00224 0.00221 0.02323 D60 -3.12866 0.00095 0.00000 0.00518 0.00512 -3.12354 D61 -0.00170 0.00006 0.00000 0.00006 0.00008 -0.00163 D62 -3.14038 0.00025 0.00000 0.00112 0.00113 -3.13926 D63 3.14043 0.00013 0.00000 0.00048 0.00051 3.14094 D64 0.00176 0.00032 0.00000 0.00155 0.00156 0.00331 D65 0.00967 0.00009 0.00000 0.00037 0.00037 0.01004 D66 -3.13553 -0.00005 0.00000 -0.00020 -0.00021 -3.13574 D67 -3.13483 -0.00009 0.00000 -0.00069 -0.00068 -3.13551 D68 0.00315 -0.00024 0.00000 -0.00126 -0.00126 0.00189 D69 -0.00224 0.00010 0.00000 0.00066 0.00064 -0.00160 D70 3.13895 -0.00035 0.00000 -0.00161 -0.00162 3.13732 D71 -3.14023 0.00024 0.00000 0.00123 0.00122 -3.13901 D72 0.00096 -0.00021 0.00000 -0.00104 -0.00104 -0.00008 D73 -0.01324 -0.00049 0.00000 -0.00227 -0.00227 -0.01551 D74 3.13630 -0.00100 0.00000 -0.00507 -0.00507 3.13123 D75 3.12875 -0.00004 0.00000 -0.00000 -0.00001 3.12874 D76 -0.00489 -0.00055 0.00000 -0.00280 -0.00281 -0.00770 Item Value Threshold Converged? Maximum Force 0.169562 0.000450 NO RMS Force 0.021012 0.000300 NO Maximum Displacement 0.736635 0.001800 NO RMS Displacement 0.227833 0.001200 NO Predicted change in Energy=-6.452565D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007594 -0.236211 -0.043352 2 6 0 0.029680 -0.282326 1.492390 3 6 0 1.470164 -0.142962 2.025458 4 6 0 2.104948 1.105353 1.450272 5 6 0 2.072363 1.215481 -0.057803 6 6 0 0.628100 1.056676 -0.574958 7 1 0 0.610929 1.058764 -1.681216 8 1 0 0.031154 1.924908 -0.238515 9 1 0 2.706239 0.407705 -0.470553 10 1 0 2.502242 2.177533 -0.385301 11 7 0 2.670222 1.978670 2.202031 12 6 0 2.404491 3.289481 2.315346 13 6 0 3.352844 4.257970 1.993462 14 6 0 3.077450 5.601932 2.116083 15 6 0 1.844329 6.019549 2.562642 16 6 0 0.896310 5.078367 2.895657 17 6 0 1.172927 3.733927 2.783260 18 1 0 0.404861 3.005502 3.063912 19 1 0 -0.087223 5.399673 3.256046 20 1 0 1.621726 7.087922 2.655559 21 1 0 3.841168 6.342780 1.853809 22 1 0 4.338689 3.942526 1.636129 23 1 0 1.485469 -0.100079 3.127101 24 1 0 2.055407 -1.033810 1.718358 25 1 0 -0.595097 0.536577 1.897020 26 1 0 -0.406625 -1.230450 1.856206 27 1 0 0.537437 -1.111135 -0.447054 28 1 0 -1.051739 -0.315156 -0.399622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536887 0.000000 3 C 2.544099 1.542264 0.000000 4 C 2.914368 2.496830 1.513961 0.000000 5 C 2.536501 2.969693 2.558904 1.512442 0.000000 6 C 1.535665 2.534750 2.985024 2.506991 1.542259 7 H 2.177643 3.494016 3.990221 3.469940 2.189936 8 H 2.170259 2.804981 3.387095 2.797194 2.168519 9 H 2.821704 3.390170 2.839223 2.130219 1.106645 10 H 3.498909 3.961085 3.501663 2.162578 1.103447 11 N 4.137408 3.547979 2.443898 1.283495 2.459013 12 C 4.879766 4.367469 3.569126 2.368226 3.169168 13 C 5.969826 5.648785 4.786826 3.433846 3.886395 14 C 6.947271 6.656004 5.966187 4.648472 4.997694 15 C 7.025336 6.644698 6.197185 5.045256 5.477025 16 C 6.139996 5.608674 5.324361 4.397133 5.002790 17 C 5.014515 4.370771 3.961424 3.091104 3.901692 18 H 4.509314 3.663366 3.482252 3.017399 3.966087 19 H 6.531122 5.950568 5.887325 5.148555 5.757853 20 H 7.973815 7.629425 7.259867 6.121875 6.484672 21 H 7.854636 7.651803 6.907674 5.532445 5.750837 22 H 6.258808 6.036356 5.007117 3.615757 3.929684 23 H 3.507070 2.196546 1.102583 2.156055 3.495533 24 H 2.827677 2.172408 1.109248 2.156465 2.866067 25 H 2.169656 1.106650 2.177974 2.795233 3.376030 26 H 2.180839 1.105289 2.175688 3.453803 3.973838 27 H 1.107034 2.169374 2.814367 3.312062 2.814366 28 H 1.106074 2.179508 3.502950 3.924872 3.495668 6 7 8 9 10 6 C 0.000000 7 H 1.106394 0.000000 8 H 1.106058 1.779812 0.000000 9 H 2.179616 2.505974 3.084125 0.000000 10 H 2.191962 2.551099 2.488301 1.783585 0.000000 11 N 3.568193 4.490716 3.594974 3.100312 2.600395 12 C 4.061384 4.915840 3.743928 4.019568 2.922239 13 C 4.926388 5.590732 4.632335 4.616710 3.272653 14 C 5.822403 6.414327 5.323961 5.814507 4.279521 15 C 5.996153 6.643869 5.282060 6.437077 4.887157 16 C 5.318938 6.098067 4.529440 6.035089 4.664605 17 C 4.329219 5.234873 3.702340 4.899194 3.772165 18 H 4.133900 5.133079 3.494762 4.953518 4.120875 19 H 5.835229 6.611162 4.929499 6.827204 5.508804 20 H 6.913715 7.495337 6.128809 7.454800 5.842436 21 H 6.645721 7.131036 6.197711 6.474245 4.914837 22 H 5.194758 5.763425 5.112722 4.426959 3.251756 23 H 3.972204 5.022714 4.188433 3.832915 4.307936 24 H 3.415645 4.245290 4.084233 2.700533 3.864941 25 H 2.806668 3.811948 2.623006 4.064582 4.182730 26 H 3.494590 4.334659 3.812583 4.217497 5.010011 27 H 2.173473 2.497402 3.085023 2.647854 3.831398 28 H 2.175896 2.508904 2.493291 3.827526 4.341023 11 12 13 14 15 11 N 0.000000 12 C 1.342267 0.000000 13 C 2.388448 1.393181 0.000000 14 C 3.647089 2.416612 1.377357 0.000000 15 C 4.140150 2.797893 2.388042 1.376374 0.000000 16 C 3.638132 2.410701 2.742547 2.374706 1.376758 17 C 2.379212 1.390405 2.377066 2.749869 2.392388 18 H 2.632316 2.153953 3.377150 3.844810 3.377546 19 H 4.518597 3.398008 3.838185 3.369804 2.143816 20 H 5.235407 3.893150 3.382864 2.149030 1.095266 21 H 4.531868 3.405832 2.145786 1.095859 2.143430 22 H 2.638325 2.151494 1.095027 2.138857 3.375542 23 H 2.565266 3.604534 4.874917 6.005788 6.156073 24 H 3.112390 4.378253 5.455452 6.725759 7.106844 25 H 3.582593 4.092799 5.426260 6.260464 6.037949 26 H 4.459264 5.342561 6.653961 7.673836 7.624193 27 H 4.594923 5.521066 6.535283 7.621458 7.849388 28 H 5.087556 5.684187 6.785328 7.641394 7.569062 16 17 18 19 20 16 C 0.000000 17 C 1.377196 0.000000 18 H 2.136961 1.095123 0.000000 19 H 1.095653 2.141544 2.451758 0.000000 20 H 2.149927 3.386297 4.279447 2.476141 0.000000 21 H 3.369922 3.845713 4.940646 4.276444 2.474664 22 H 3.837515 3.373644 4.288541 4.933164 4.279561 23 H 5.216989 3.862060 3.288820 5.721648 7.204739 24 H 6.331528 4.964283 4.566274 6.953061 8.187121 25 H 4.883587 3.759571 2.908116 5.074898 6.957715 26 H 6.525279 5.291451 4.478878 6.783812 8.599330 27 H 7.043610 5.857765 5.412131 7.516234 8.833257 28 H 6.613913 5.610254 5.014431 6.852260 8.443169 21 22 23 24 25 21 H 0.000000 22 H 2.460921 0.000000 23 H 6.977178 5.167835 0.000000 24 H 7.590874 5.475770 1.783603 0.000000 25 H 7.307140 6.000899 2.499437 3.085969 0.000000 26 H 8.683177 7.023256 2.544196 2.473716 1.777519 27 H 8.471686 6.657977 3.833482 2.645604 3.080953 28 H 8.564263 7.164416 4.349880 3.828401 2.491693 26 27 28 26 H 0.000000 27 H 2.492086 0.000000 28 H 2.518470 1.778007 0.000000 Stoichiometry C12H15N Framework group C1[X(C12H15N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.355073 0.433917 0.841221 2 6 0 2.883232 1.087616 -0.467238 3 6 0 2.189653 0.064782 -1.389917 4 6 0 1.075939 -0.627138 -0.632972 5 6 0 1.479529 -1.265870 0.677226 6 6 0 2.186507 -0.234544 1.580060 7 1 0 2.551914 -0.717254 2.506114 8 1 0 1.453644 0.536739 1.882385 9 1 0 2.172649 -2.097967 0.449491 10 1 0 0.599437 -1.694361 1.186567 11 7 0 -0.114569 -0.698940 -1.107204 12 6 0 -1.264943 -0.275756 -0.560181 13 6 0 -2.294074 -1.160822 -0.246328 14 6 0 -3.474850 -0.721427 0.310279 15 6 0 -3.662734 0.616660 0.572250 16 6 0 -2.662043 1.509285 0.260319 17 6 0 -1.484520 1.073360 -0.305434 18 1 0 -0.708183 1.804984 -0.553066 19 1 0 -2.802622 2.577209 0.460893 20 1 0 -4.598885 0.967164 1.019881 21 1 0 -4.267262 -1.439627 0.549406 22 1 0 -2.160430 -2.228810 -0.447880 23 1 0 1.785591 0.551752 -2.292847 24 1 0 2.936547 -0.685265 -1.721595 25 1 0 2.180228 1.909146 -0.231553 26 1 0 3.740574 1.539611 -0.998585 27 1 0 4.130192 -0.322311 0.611364 28 1 0 3.827976 1.191192 1.494136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8034659 0.4406470 0.4318194 Standard basis: 6-31G(d) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 424 primitive gaussians, 225 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 756.8825315530 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 225 RedAO= T EigKep= 4.02D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106810/Gau-595493.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.996124 0.087951 0.000749 0.000931 Ang= 10.09 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -521.022810054 A.U. after 15 cycles NFock= 15 Conv=0.74D-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 -0.004343921 -0.002078996 -0.001845387 2 6 -0.005390017 -0.001307641 -0.001133871 3 6 0.015932746 -0.012077752 0.003970142 4 6 0.019698799 0.004508430 0.002391033 5 6 -0.010648315 0.009751944 -0.005335287 6 6 -0.003446738 -0.001036219 -0.007965328 7 1 0.000294524 0.001100230 0.005639919 8 1 0.002886844 -0.003652065 -0.002329236 9 1 -0.002321105 0.002504272 0.002508746 10 1 -0.001294297 -0.004995719 0.003064426 11 7 -0.034999392 -0.049410910 0.018364955 12 6 0.024560332 0.029742244 -0.017854656 13 6 0.023904837 -0.000173751 -0.005388445 14 6 0.016230689 0.012159770 -0.003940773 15 6 -0.006082176 0.027286345 0.002559775 16 6 -0.017843587 0.005033186 0.006560501 17 6 -0.024202622 -0.014206715 0.005880937 18 1 0.004956446 0.001570720 -0.001567680 19 1 0.004384253 -0.002576319 -0.001564114 20 1 0.000953091 -0.005260277 -0.000317484 21 1 -0.003140460 -0.004329828 0.000739103 22 1 -0.005214611 -0.000234625 0.001366760 23 1 0.001409071 0.001144663 -0.006226830 24 1 -0.004361546 0.001762438 0.001191303 25 1 0.002761505 -0.003729414 -0.001298944 26 1 0.002506024 0.005336236 -0.000394881 27 1 -0.002530243 0.003539096 0.001107814 28 1 0.005339873 -0.000369342 0.001817502 ------------------------------------------------------------------- Cartesian Forces: Max 0.049410910 RMS 0.011164886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043050811 RMS 0.006733446 Search for a local minimum. Step number 2 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.88D-02 DEPred=-6.45D-02 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 4.05D-01 DXNew= 5.0454D-01 1.2163D+00 Trust test= 9.12D-01 RLast= 4.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00514 0.00520 0.00852 0.01157 0.02244 Eigenvalues --- 0.02680 0.02819 0.02832 0.02838 0.02848 Eigenvalues --- 0.02856 0.02858 0.02858 0.02859 0.02943 Eigenvalues --- 0.03456 0.03502 0.03969 0.04205 0.04376 Eigenvalues --- 0.04828 0.04958 0.05540 0.05938 0.06139 Eigenvalues --- 0.06834 0.07999 0.08037 0.08082 0.08254 Eigenvalues --- 0.08960 0.09100 0.09394 0.12036 0.12347 Eigenvalues --- 0.15985 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16142 0.16493 0.21988 0.22001 0.22519 Eigenvalues --- 0.23550 0.24835 0.24990 0.26515 0.27521 Eigenvalues --- 0.27886 0.28131 0.28884 0.31133 0.31287 Eigenvalues --- 0.31793 0.31864 0.31894 0.31898 0.31908 Eigenvalues --- 0.31969 0.31986 0.32039 0.32056 0.32087 Eigenvalues --- 0.33110 0.33191 0.33210 0.33227 0.33280 Eigenvalues --- 0.50213 0.50736 0.56193 0.56588 0.56792 Eigenvalues --- 0.58620 0.76116 0.85718 RFO step: Lambda=-3.99572969D-02 EMin= 5.13606911D-03 Quartic linear search produced a step of 0.71785. Iteration 1 RMS(Cart)= 0.19432326 RMS(Int)= 0.04741310 Iteration 2 RMS(Cart)= 0.14691607 RMS(Int)= 0.02440651 Iteration 3 RMS(Cart)= 0.13709686 RMS(Int)= 0.00465584 Iteration 4 RMS(Cart)= 0.01133102 RMS(Int)= 0.00011015 Iteration 5 RMS(Cart)= 0.00006163 RMS(Int)= 0.00010835 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90429 0.00013 -0.00082 0.00114 0.00031 2.90460 R2 2.90199 -0.00059 -0.00317 0.00182 -0.00144 2.90054 R3 2.09199 -0.00445 -0.01209 -0.00444 -0.01653 2.07546 R4 2.09018 -0.00560 -0.01505 -0.00590 -0.02095 2.06923 R5 2.91446 0.00268 0.00866 -0.00015 0.00848 2.92294 R6 2.09126 -0.00479 -0.01366 -0.00404 -0.01770 2.07357 R7 2.08869 -0.00570 -0.01532 -0.00594 -0.02127 2.06743 R8 2.86097 0.00113 0.01240 -0.01128 0.00120 2.86217 R9 2.08358 -0.00616 -0.01802 -0.00452 -0.02254 2.06104 R10 2.09617 -0.00405 -0.00774 -0.00813 -0.01587 2.08031 R11 2.85810 0.00390 0.00897 0.00654 0.01553 2.87363 R12 2.42545 -0.00470 0.02574 -0.04132 -0.01558 2.40988 R13 2.91445 0.00153 0.00792 -0.00044 0.00751 2.92195 R14 2.09126 -0.00409 -0.01164 -0.00340 -0.01504 2.07621 R15 2.08521 -0.00577 -0.01588 -0.00546 -0.02134 2.06388 R16 2.09078 -0.00564 -0.01421 -0.00713 -0.02134 2.06944 R17 2.09015 -0.00513 -0.01452 -0.00446 -0.01898 2.07117 R18 2.53652 0.04305 0.10267 -0.04374 0.05893 2.59545 R19 2.63273 0.01986 0.06505 -0.02876 0.03636 2.66909 R20 2.62748 0.02058 0.06171 -0.02265 0.03914 2.66662 R21 2.60283 0.01624 0.04753 -0.01688 0.03064 2.63347 R22 2.06930 -0.00507 -0.01293 -0.00544 -0.01837 2.05093 R23 2.60097 0.02059 0.04708 -0.00497 0.04203 2.64300 R24 2.07087 -0.00529 -0.01119 -0.00856 -0.01975 2.05113 R25 2.60170 0.01989 0.04723 -0.00690 0.04026 2.64195 R26 2.06975 -0.00535 -0.01125 -0.00871 -0.01996 2.04980 R27 2.60252 0.01674 0.04802 -0.01616 0.03187 2.63440 R28 2.07048 -0.00521 -0.01165 -0.00761 -0.01927 2.05122 R29 2.06948 -0.00492 -0.01257 -0.00524 -0.01781 2.05167 A1 1.94028 0.00027 0.00020 -0.00004 -0.00005 1.94024 A2 1.90577 -0.00066 -0.00304 -0.00007 -0.00301 1.90275 A3 1.92050 0.00062 0.00400 0.00082 0.00483 1.92532 A4 1.91277 0.00004 0.00024 -0.00229 -0.00206 1.91071 A5 1.91704 -0.00003 0.00001 0.00484 0.00494 1.92198 A6 1.86596 -0.00027 -0.00149 -0.00344 -0.00494 1.86102 A7 1.94478 0.00102 0.00402 0.00370 0.00765 1.95243 A8 1.90654 0.00025 0.00099 0.00449 0.00549 1.91202 A9 1.92312 0.00033 0.00045 0.00519 0.00568 1.92880 A10 1.91141 -0.00007 -0.00009 -0.00057 -0.00077 1.91064 A11 1.90968 -0.00145 -0.00435 -0.00954 -0.01385 1.89584 A12 1.86665 -0.00013 -0.00121 -0.00355 -0.00484 1.86181 A13 1.91220 0.00019 0.00313 -0.00787 -0.00477 1.90743 A14 1.94102 0.00214 0.00922 0.00470 0.01392 1.95494 A15 1.90130 -0.00272 -0.01322 -0.00398 -0.01718 1.88412 A16 1.91953 -0.00255 -0.01297 -0.00726 -0.02017 1.89936 A17 1.91324 0.00280 0.01410 0.01245 0.02667 1.93992 A18 1.87605 0.00018 -0.00029 0.00245 0.00236 1.87841 A19 2.01510 -0.00326 -0.01868 0.00328 -0.01540 1.99970 A20 2.12136 -0.00045 0.01929 -0.02596 -0.00669 2.11467 A21 2.14595 0.00370 -0.00068 0.02234 0.02163 2.16758 A22 1.92520 0.00336 0.01694 0.00848 0.02540 1.95060 A23 1.88221 -0.00162 -0.00798 -0.01253 -0.02054 1.86167 A24 1.92947 -0.00208 -0.01015 -0.00080 -0.01139 1.91807 A25 1.91364 -0.00107 -0.00452 -0.00515 -0.00939 1.90425 A26 1.93379 0.00072 0.00341 0.00969 0.01307 1.94686 A27 1.87817 0.00054 0.00161 -0.00064 0.00078 1.87895 A28 1.93720 -0.00086 -0.00251 0.00258 -0.00015 1.93705 A29 1.91909 0.00091 0.00136 0.01297 0.01440 1.93349 A30 1.90940 0.00046 0.00222 -0.00512 -0.00293 1.90647 A31 1.92796 0.00074 0.00537 -0.00176 0.00355 1.93152 A32 1.89926 -0.00069 -0.00387 -0.00521 -0.00901 1.89024 A33 1.86951 -0.00056 -0.00263 -0.00396 -0.00659 1.86292 A34 2.24815 0.02255 0.10389 -0.00813 0.09576 2.34391 A35 2.12305 0.00464 0.02508 -0.00641 0.01844 2.14149 A36 2.11289 -0.00564 -0.00213 -0.02843 -0.03074 2.08214 A37 2.04709 0.00098 -0.02302 0.03445 0.01150 2.05859 A38 2.11956 -0.00083 0.01190 -0.02057 -0.00858 2.11098 A39 2.08057 -0.00143 -0.01354 0.00537 -0.00822 2.07235 A40 2.08305 0.00226 0.00164 0.01519 0.01678 2.09983 A41 2.09911 0.00126 0.00322 0.00374 0.00689 2.10600 A42 2.09324 -0.00170 -0.00226 -0.00956 -0.01178 2.08146 A43 2.09082 0.00043 -0.00097 0.00580 0.00487 2.09569 A44 2.08056 -0.00160 -0.00775 0.00056 -0.00733 2.07323 A45 2.10085 0.00098 0.00428 0.00065 0.00500 2.10585 A46 2.10176 0.00062 0.00347 -0.00121 0.00233 2.10409 A47 2.10519 0.00150 0.00715 0.00059 0.00769 2.11288 A48 2.09118 0.00038 -0.00204 0.00679 0.00477 2.09594 A49 2.08682 -0.00189 -0.00512 -0.00739 -0.01249 2.07434 A50 2.11463 -0.00131 0.00847 -0.01874 -0.01017 2.10447 A51 2.08846 -0.00170 -0.01160 0.00005 -0.01162 2.07684 A52 2.08008 0.00302 0.00314 0.01872 0.02179 2.10187 D1 -0.99179 -0.00059 -0.00158 -0.00521 -0.00670 -0.99849 D2 1.12239 0.00015 0.00154 -0.00054 0.00106 1.12345 D3 -3.11505 0.00033 0.00092 0.00083 0.00180 -3.11325 D4 1.12069 -0.00080 -0.00317 -0.00815 -0.01128 1.10941 D5 -3.04831 -0.00006 -0.00005 -0.00348 -0.00352 -3.05183 D6 -1.00256 0.00012 -0.00068 -0.00211 -0.00279 -1.00535 D7 -3.11954 -0.00116 -0.00444 -0.01188 -0.01626 -3.13580 D8 -1.00536 -0.00042 -0.00132 -0.00720 -0.00850 -1.01386 D9 1.04039 -0.00024 -0.00195 -0.00584 -0.00777 1.03262 D10 0.98121 -0.00196 -0.01047 -0.01899 -0.02943 0.95178 D11 3.11975 -0.00097 -0.00443 -0.01057 -0.01496 3.10479 D12 -1.11487 -0.00085 -0.00551 -0.01082 -0.01629 -1.13116 D13 -1.12716 -0.00133 -0.00694 -0.01736 -0.02427 -1.15143 D14 1.01138 -0.00035 -0.00090 -0.00894 -0.00980 1.00158 D15 3.05995 -0.00023 -0.00199 -0.00919 -0.01113 3.04882 D16 3.11097 -0.00101 -0.00528 -0.01467 -0.01994 3.09103 D17 -1.03367 -0.00003 0.00076 -0.00625 -0.00547 -1.03914 D18 1.01490 0.00009 -0.00032 -0.00650 -0.00680 1.00809 D19 0.94115 0.00187 0.00985 0.01544 0.02533 0.96648 D20 3.06689 0.00019 0.00173 0.00406 0.00581 3.07270 D21 -1.15169 -0.00001 -0.00127 0.00739 0.00614 -1.14556 D22 -1.17019 0.00094 0.00608 0.00779 0.01392 -1.15626 D23 0.95556 -0.00074 -0.00205 -0.00359 -0.00559 0.94996 D24 3.02016 -0.00094 -0.00504 -0.00025 -0.00527 3.01489 D25 3.07218 0.00197 0.01012 0.01791 0.02802 3.10021 D26 -1.08526 0.00030 0.00200 0.00653 0.00851 -1.07675 D27 0.97934 0.00009 -0.00100 0.00987 0.00883 0.98817 D28 -0.93956 0.00109 0.00397 -0.00434 -0.00027 -0.93982 D29 2.24309 0.00121 0.00578 0.00401 0.00980 2.25289 D30 -3.07814 -0.00003 -0.00117 -0.00029 -0.00148 -3.07963 D31 0.10451 0.00008 0.00064 0.00807 0.00858 0.11308 D32 1.14596 -0.00041 -0.00174 -0.00642 -0.00803 1.13793 D33 -1.95457 -0.00029 0.00007 0.00193 0.00203 -1.95254 D34 0.94017 -0.00088 -0.00495 -0.00999 -0.01486 0.92531 D35 -1.14923 -0.00055 -0.00455 -0.00104 -0.00534 -1.15457 D36 3.08504 0.00091 0.00413 0.00756 0.01155 3.09658 D37 -2.24312 -0.00111 -0.00631 -0.01975 -0.02605 -2.26917 D38 1.95067 -0.00078 -0.00592 -0.01079 -0.01653 1.93414 D39 -0.09826 0.00068 0.00277 -0.00220 0.00036 -0.09790 D40 -2.14776 -0.03050 -0.13541 -0.46698 -0.60247 -2.75023 D41 1.03802 -0.03020 -0.13311 -0.45742 -0.59045 0.44757 D42 -0.93224 0.00078 0.00201 0.02473 0.02696 -0.90529 D43 -3.06564 -0.00030 -0.00170 0.00770 0.00620 -3.05943 D44 1.16985 0.00037 0.00068 0.01662 0.01749 1.18735 D45 1.13804 0.00017 -0.00021 0.01134 0.01118 1.14922 D46 -0.99535 -0.00090 -0.00392 -0.00569 -0.00958 -1.00492 D47 -3.04305 -0.00023 -0.00154 0.00324 0.00171 -3.04133 D48 -3.07458 0.00061 0.00105 0.01327 0.01420 -3.06038 D49 1.07521 -0.00046 -0.00266 -0.00376 -0.00655 1.06866 D50 -0.97248 0.00020 -0.00028 0.00516 0.00474 -0.96774 D51 -2.05479 -0.00675 -0.03224 -0.10100 -0.13317 -2.18796 D52 1.10661 -0.00543 -0.02731 -0.07748 -0.10487 1.00174 D53 -3.13726 0.00152 0.00375 0.02915 0.03326 -3.10400 D54 0.00335 0.00125 0.00344 0.02329 0.02710 0.03045 D55 -0.01476 0.00018 -0.00087 0.00581 0.00486 -0.00990 D56 3.12585 -0.00010 -0.00118 -0.00005 -0.00130 3.12455 D57 -3.13734 -0.00124 -0.00280 -0.02584 -0.02819 3.11765 D58 -0.00092 -0.00079 -0.00071 -0.01830 -0.01876 -0.01968 D59 0.02323 -0.00002 0.00159 -0.00289 -0.00134 0.02189 D60 -3.12354 0.00042 0.00368 0.00464 0.00809 -3.11545 D61 -0.00163 -0.00022 0.00006 -0.00539 -0.00523 -0.00685 D62 -3.13926 -0.00002 0.00081 -0.00160 -0.00079 -3.14004 D63 3.14094 0.00006 0.00036 0.00048 0.00105 -3.14120 D64 0.00331 0.00026 0.00112 0.00428 0.00549 0.00880 D65 0.01004 0.00008 0.00026 0.00140 0.00167 0.01171 D66 -3.13574 0.00004 -0.00015 0.00110 0.00091 -3.13484 D67 -3.13551 -0.00013 -0.00049 -0.00242 -0.00284 -3.13836 D68 0.00189 -0.00017 -0.00091 -0.00272 -0.00361 -0.00171 D69 -0.00160 0.00010 0.00046 0.00160 0.00200 0.00039 D70 3.13732 -0.00014 -0.00117 -0.00192 -0.00312 3.13420 D71 -3.13901 0.00014 0.00087 0.00190 0.00275 -3.13625 D72 -0.00008 -0.00011 -0.00075 -0.00162 -0.00236 -0.00244 D73 -0.01551 -0.00010 -0.00163 -0.00041 -0.00197 -0.01748 D74 3.13123 -0.00053 -0.00364 -0.00785 -0.01144 3.11980 D75 3.12874 0.00013 -0.00001 0.00308 0.00306 3.13180 D76 -0.00770 -0.00030 -0.00202 -0.00436 -0.00641 -0.01411 Item Value Threshold Converged? Maximum Force 0.043051 0.000450 NO RMS Force 0.006733 0.000300 NO Maximum Displacement 1.643688 0.001800 NO RMS Displacement 0.465441 0.001200 NO Predicted change in Energy=-2.955907D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004017 -0.499211 -0.017397 2 6 0 0.252007 -0.690387 1.487418 3 6 0 1.680396 -0.259265 1.895199 4 6 0 1.914750 1.172019 1.458726 5 6 0 1.648345 1.435423 -0.015063 6 6 0 0.239435 0.958292 -0.437143 7 1 0 0.097416 1.079640 -1.516195 8 1 0 -0.502229 1.599417 0.052899 9 1 0 2.403299 0.869330 -0.577817 10 1 0 1.795969 2.494775 -0.235938 11 7 0 2.357004 2.046696 2.274579 12 6 0 2.311853 3.418377 2.327749 13 6 0 3.471468 4.215942 2.446546 14 6 0 3.380467 5.603255 2.542040 15 6 0 2.135541 6.240048 2.514157 16 6 0 0.981805 5.458320 2.402929 17 6 0 1.059613 4.068836 2.321138 18 1 0 0.156101 3.470439 2.255360 19 1 0 0.004357 5.930057 2.386244 20 1 0 2.065237 7.320331 2.582217 21 1 0 4.289501 6.189663 2.630889 22 1 0 4.440499 3.727722 2.469164 23 1 0 1.836456 -0.328753 2.972391 24 1 0 2.392957 -0.944108 1.410304 25 1 0 -0.482636 -0.107907 2.057552 26 1 0 0.109293 -1.737769 1.769443 27 1 0 0.682539 -1.155940 -0.578242 28 1 0 -1.014588 -0.806075 -0.276784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537048 0.000000 3 C 2.554573 1.546754 0.000000 4 C 2.936469 2.496816 1.514596 0.000000 5 C 2.539021 2.954027 2.553839 1.520660 0.000000 6 C 1.534902 2.534213 2.999771 2.539030 1.546231 7 H 2.178965 3.489783 3.992004 3.487319 2.187546 8 H 2.159969 2.805338 3.407729 2.828570 2.157888 9 H 2.818427 3.365408 2.812849 2.116084 1.098686 10 H 3.496113 3.936881 3.484226 2.153063 1.092156 11 N 4.155882 3.541506 2.432937 1.275252 2.473523 12 C 5.115986 4.672372 3.756445 2.441109 3.140241 13 C 6.350347 5.946169 4.851741 3.558740 4.136978 14 C 7.429080 7.106998 6.138223 4.791425 5.187470 15 C 7.507981 7.254848 6.544565 5.181467 5.451489 16 C 6.504324 6.259183 5.782439 4.487125 4.740745 17 C 5.239283 4.898726 4.393091 3.141108 3.569216 18 H 4.576754 4.232187 4.045229 3.001701 3.394540 19 H 6.863890 6.685769 6.431014 5.210453 5.354503 20 H 8.494225 8.286012 7.620391 6.251929 6.446069 21 H 8.373759 8.058783 6.995523 5.673638 6.048105 22 H 6.613042 6.166602 4.882998 3.732561 4.384307 23 H 3.510801 2.201455 1.090654 2.132985 3.474562 24 H 2.818386 2.157310 1.100852 2.170027 2.871983 25 H 2.166879 1.097286 2.174391 2.782852 3.349430 26 H 2.176673 1.094035 2.161054 3.438471 3.952504 27 H 1.098286 2.160798 2.813833 3.329711 2.822253 28 H 1.094990 2.174869 3.504204 3.937749 3.490562 6 7 8 9 10 6 C 0.000000 7 H 1.095102 0.000000 8 H 1.096015 1.758351 0.000000 9 H 2.170256 2.498375 3.061523 0.000000 10 H 2.196374 2.554750 2.483306 1.768560 0.000000 11 N 3.608623 4.517843 3.648443 3.086179 2.611175 12 C 4.241645 5.014910 4.050014 3.866305 2.773385 13 C 5.419777 6.076507 5.325976 4.635469 3.600755 14 C 6.349590 6.907300 6.107526 5.753122 4.459871 15 C 6.340531 6.857660 5.878017 6.202952 4.658906 16 C 5.372837 5.942603 4.755643 5.653701 4.050813 17 C 4.237486 4.958451 3.698958 4.521755 3.091686 18 H 3.683395 4.465870 2.963943 4.454499 3.138097 19 H 5.722344 6.226093 4.945258 6.336525 4.678341 20 H 7.275000 7.721109 6.761522 7.191350 5.594684 21 H 7.292674 7.802835 7.118783 6.493035 5.299868 22 H 5.810791 6.462027 5.899032 4.648084 3.978853 23 H 3.978929 5.015499 4.208411 3.789550 4.274029 24 H 3.416115 4.234319 4.085850 2.690965 3.859070 25 H 2.807431 3.810301 2.633244 4.028497 4.150433 26 H 3.486359 4.328204 3.802275 4.191546 4.978037 27 H 2.164770 2.493981 3.064964 2.657581 3.832052 28 H 2.170548 2.515673 2.481450 3.818318 4.335494 11 12 13 14 15 11 N 0.000000 12 C 1.373453 0.000000 13 C 2.444837 1.412420 0.000000 14 C 3.710542 2.441629 1.393571 0.000000 15 C 4.206024 2.833313 2.426165 1.398614 0.000000 16 C 3.680601 2.436401 2.782774 2.407060 1.398062 17 C 2.403006 1.411115 2.419589 2.790986 2.430852 18 H 2.621333 2.157595 3.403525 3.876548 3.414073 19 H 4.541796 3.411232 3.868164 3.395466 2.157407 20 H 5.290651 3.918012 3.410737 2.163282 1.084706 21 H 4.585376 3.418043 2.144467 1.085409 2.157709 22 H 2.684150 2.155650 1.085307 2.155599 3.409785 23 H 2.529955 3.831781 4.858397 6.144745 6.591553 24 H 3.113386 4.458649 5.372439 6.717438 7.273022 25 H 3.571131 4.507422 5.872132 6.911995 6.881851 26 H 4.430524 5.634608 6.870907 8.073916 8.264735 27 H 4.604270 5.658959 6.766431 7.918440 8.147072 28 H 5.100529 5.974512 7.263737 8.266909 8.207345 16 17 18 19 20 16 C 0.000000 17 C 1.394063 0.000000 18 H 2.157599 1.085698 0.000000 19 H 1.085458 2.140549 2.467768 0.000000 20 H 2.161724 3.413453 4.309675 2.493691 0.000000 21 H 3.395244 3.876343 4.961874 4.299966 2.495622 22 H 3.868064 3.401273 4.297438 4.953435 4.308305 23 H 5.877493 4.512914 4.215635 6.547737 7.662444 24 H 6.630818 5.266595 5.020545 7.342480 8.353546 25 H 5.766001 4.460179 3.640285 6.066483 7.870556 26 H 7.276419 5.909664 5.231036 7.693309 9.302445 27 H 7.261225 5.987226 5.450672 7.710996 9.151367 28 H 7.099936 5.900530 5.105961 7.314741 9.148643 21 22 23 24 25 21 H 0.000000 22 H 2.471864 0.000000 23 H 6.973077 4.846572 0.000000 24 H 7.481805 5.209569 1.768748 0.000000 25 H 7.922210 6.254497 2.502777 3.063853 0.000000 26 H 9.003356 7.008605 2.532884 2.444177 1.757792 27 H 8.790142 6.874526 3.823971 2.631486 3.066498 28 H 9.248150 7.606150 4.348957 3.804824 2.493899 26 27 28 26 H 0.000000 27 H 2.485711 0.000000 28 H 2.513604 1.758841 0.000000 Stoichiometry C12H15N Framework group C1[X(C12H15N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.605240 0.763408 0.138354 2 6 0 3.242431 -0.213075 -0.991853 3 6 0 2.305671 -1.341276 -0.499826 4 6 0 1.075844 -0.728237 0.137129 5 6 0 1.369202 0.277998 1.238873 6 6 0 2.346235 1.378638 0.764711 7 1 0 2.610069 2.044360 1.593237 8 1 0 1.834352 1.994043 0.016046 9 1 0 1.831638 -0.282753 2.062779 10 1 0 0.435165 0.704132 1.611418 11 7 0 -0.096743 -1.093445 -0.206280 12 6 0 -1.340721 -0.515681 -0.134993 13 6 0 -2.440874 -1.147217 0.486099 14 6 0 -3.698480 -0.546961 0.498680 15 6 0 -3.898765 0.701984 -0.098097 16 6 0 -2.817002 1.331938 -0.720610 17 6 0 -1.557751 0.734683 -0.752027 18 1 0 -0.729633 1.223743 -1.255793 19 1 0 -2.950308 2.298428 -1.196368 20 1 0 -4.876275 1.171905 -0.082773 21 1 0 -4.524474 -1.056082 0.985139 22 1 0 -2.291995 -2.116723 0.950625 23 1 0 1.991351 -1.995646 -1.313784 24 1 0 2.864110 -1.954435 0.224092 25 1 0 2.756911 0.335136 -1.809025 26 1 0 4.145392 -0.666688 -1.411152 27 1 0 4.171633 0.223983 0.909360 28 1 0 4.263080 1.553496 -0.238488 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0334017 0.4073515 0.3818293 Standard basis: 6-31G(d) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 424 primitive gaussians, 225 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 746.3471184912 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 225 RedAO= T EigKep= 4.67D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106810/Gau-595493.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.881155 0.472747 0.005803 0.006458 Ang= 56.44 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -521.054428694 A.U. after 15 cycles NFock= 15 Conv=0.82D-08 -V/T= 2.0099 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 0.001003728 0.000911089 0.001674376 2 6 0.000935714 -0.001167287 0.000197206 3 6 0.001021621 0.001834290 -0.000643295 4 6 0.010841075 0.013296911 -0.008960212 5 6 -0.007263184 0.000904373 0.000639028 6 6 0.002581804 -0.000830649 0.001792072 7 1 0.000870646 0.000240208 -0.001162099 8 1 -0.001836576 0.000941804 0.000111928 9 1 0.000617344 -0.000492856 -0.001314918 10 1 -0.000220997 0.001195606 -0.000767925 11 7 -0.005578498 -0.022384199 0.024196766 12 6 -0.000189576 0.010525355 -0.017227108 13 6 0.000371448 -0.004359588 0.001895814 14 6 -0.003386120 -0.001905594 -0.000850442 15 6 -0.000274060 -0.003076474 -0.000359977 16 6 0.001206760 -0.000344030 0.002134224 17 6 0.000698433 0.003645306 -0.001972771 18 1 -0.000351252 -0.000365150 -0.000164294 19 1 -0.001139163 0.000996888 0.000064638 20 1 -0.000057871 0.000914064 0.000154834 21 1 0.001095864 0.000408154 0.000067074 22 1 0.000659432 -0.000521779 -0.000426862 23 1 -0.000373387 -0.000724378 0.002031202 24 1 0.001132988 0.002316453 -0.001065517 25 1 -0.000458380 0.000842888 0.000544489 26 1 -0.001159083 -0.001676115 0.000288399 27 1 0.000534235 -0.000570271 -0.000997597 28 1 -0.001282946 -0.000555018 0.000120968 ------------------------------------------------------------------- Cartesian Forces: Max 0.024196766 RMS 0.004983722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025390039 RMS 0.002868327 Search for a local minimum. Step number 3 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.16D-02 DEPred=-2.96D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 8.87D-01 DXNew= 8.4853D-01 2.6608D+00 Trust test= 1.07D+00 RLast= 8.87D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00504 0.00523 0.00854 0.01152 0.02214 Eigenvalues --- 0.02654 0.02790 0.02829 0.02833 0.02840 Eigenvalues --- 0.02856 0.02858 0.02858 0.02859 0.02926 Eigenvalues --- 0.03124 0.03478 0.03916 0.04111 0.04402 Eigenvalues --- 0.04815 0.04958 0.05529 0.05918 0.06136 Eigenvalues --- 0.06862 0.08007 0.08049 0.08170 0.08291 Eigenvalues --- 0.08896 0.09335 0.09504 0.12068 0.12420 Eigenvalues --- 0.15969 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16193 0.16573 0.21973 0.22013 0.22465 Eigenvalues --- 0.23775 0.24797 0.25146 0.27528 0.27874 Eigenvalues --- 0.28095 0.28680 0.29229 0.31113 0.31280 Eigenvalues --- 0.31859 0.31882 0.31897 0.31906 0.31950 Eigenvalues --- 0.31980 0.32032 0.32053 0.32066 0.32637 Eigenvalues --- 0.33190 0.33204 0.33226 0.33277 0.33615 Eigenvalues --- 0.50363 0.50857 0.55835 0.56551 0.56784 Eigenvalues --- 0.57879 0.74191 0.85042 RFO step: Lambda=-8.62720758D-03 EMin= 5.03660256D-03 Quartic linear search produced a step of 0.21548. Iteration 1 RMS(Cart)= 0.14884070 RMS(Int)= 0.01502024 Iteration 2 RMS(Cart)= 0.08020314 RMS(Int)= 0.00148300 Iteration 3 RMS(Cart)= 0.00303757 RMS(Int)= 0.00013750 Iteration 4 RMS(Cart)= 0.00000369 RMS(Int)= 0.00013749 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90460 -0.00021 0.00007 -0.00237 -0.00225 2.90235 R2 2.90054 0.00092 -0.00031 0.00237 0.00201 2.90255 R3 2.07546 0.00118 -0.00356 0.00544 0.00188 2.07734 R4 2.06923 0.00132 -0.00451 0.00631 0.00180 2.07103 R5 2.92294 -0.00017 0.00183 -0.00054 0.00123 2.92417 R6 2.07357 0.00104 -0.00381 0.00494 0.00113 2.07470 R7 2.06743 0.00183 -0.00458 0.00814 0.00356 2.07099 R8 2.86217 -0.00167 0.00026 -0.00371 -0.00339 2.85878 R9 2.06104 0.00200 -0.00486 0.00862 0.00377 2.06480 R10 2.08031 -0.00024 -0.00342 0.00077 -0.00265 2.07766 R11 2.87363 0.00131 0.00335 0.00451 0.00781 2.88145 R12 2.40988 -0.00889 -0.00336 -0.00912 -0.01247 2.39740 R13 2.92195 -0.00107 0.00162 -0.00491 -0.00325 2.91871 R14 2.07621 0.00135 -0.00324 0.00586 0.00262 2.07883 R15 2.06388 0.00129 -0.00460 0.00613 0.00153 2.06541 R16 2.06944 0.00106 -0.00460 0.00554 0.00094 2.07039 R17 2.07117 0.00184 -0.00409 0.00792 0.00383 2.07500 R18 2.59545 0.00530 0.01270 0.00694 0.01964 2.61509 R19 2.66909 -0.00427 0.00783 -0.00869 -0.00083 2.66825 R20 2.66662 0.00126 0.00843 0.00224 0.01070 2.67732 R21 2.63347 -0.00161 0.00660 -0.00402 0.00258 2.63604 R22 2.05093 0.00082 -0.00396 0.00424 0.00028 2.05122 R23 2.64300 -0.00053 0.00906 -0.00352 0.00550 2.64850 R24 2.05113 0.00114 -0.00426 0.00578 0.00153 2.05265 R25 2.64195 -0.00181 0.00867 -0.00563 0.00302 2.64497 R26 2.04980 0.00092 -0.00430 0.00505 0.00075 2.05054 R27 2.63440 -0.00116 0.00687 -0.00282 0.00406 2.63845 R28 2.05122 0.00146 -0.00415 0.00674 0.00259 2.05380 R29 2.05167 0.00050 -0.00384 0.00312 -0.00072 2.05096 A1 1.94024 0.00060 -0.00001 0.00212 0.00203 1.94227 A2 1.90275 0.00032 -0.00065 0.00369 0.00308 1.90583 A3 1.92532 -0.00070 0.00104 -0.00489 -0.00384 1.92148 A4 1.91071 -0.00063 -0.00044 -0.00073 -0.00118 1.90953 A5 1.92198 0.00032 0.00107 -0.00016 0.00095 1.92293 A6 1.86102 0.00007 -0.00107 -0.00006 -0.00114 1.85988 A7 1.95243 -0.00135 0.00165 -0.00702 -0.00554 1.94689 A8 1.91202 0.00061 0.00118 -0.00174 -0.00049 1.91153 A9 1.92880 -0.00011 0.00122 -0.00100 0.00025 1.92905 A10 1.91064 -0.00023 -0.00017 -0.00378 -0.00394 1.90669 A11 1.89584 0.00141 -0.00298 0.01369 0.01078 1.90661 A12 1.86181 -0.00028 -0.00104 0.00024 -0.00084 1.86097 A13 1.90743 0.00164 -0.00103 0.01801 0.01704 1.92447 A14 1.95494 -0.00126 0.00300 -0.00719 -0.00418 1.95076 A15 1.88412 0.00113 -0.00370 0.00885 0.00513 1.88925 A16 1.89936 0.00050 -0.00435 0.00895 0.00448 1.90385 A17 1.93992 -0.00263 0.00575 -0.03298 -0.02719 1.91273 A18 1.87841 0.00053 0.00051 0.00312 0.00364 1.88205 A19 1.99970 0.00038 -0.00332 0.00712 0.00349 2.00319 A20 2.11467 -0.00510 -0.00144 -0.02123 -0.02291 2.09176 A21 2.16758 0.00477 0.00466 0.01615 0.02059 2.18818 A22 1.95060 -0.00086 0.00547 -0.00178 0.00353 1.95413 A23 1.86167 0.00047 -0.00443 0.00517 0.00072 1.86239 A24 1.91807 0.00090 -0.00246 0.00817 0.00576 1.92383 A25 1.90425 -0.00044 -0.00202 -0.00488 -0.00672 1.89753 A26 1.94686 0.00009 0.00282 -0.00458 -0.00187 1.94500 A27 1.87895 -0.00013 0.00017 -0.00181 -0.00171 1.87724 A28 1.93705 0.00045 -0.00003 0.00591 0.00591 1.94296 A29 1.93349 0.00043 0.00310 -0.00238 0.00078 1.93426 A30 1.90647 -0.00050 -0.00063 0.00009 -0.00068 1.90579 A31 1.93152 -0.00115 0.00077 -0.01233 -0.01160 1.91992 A32 1.89024 0.00074 -0.00194 0.00932 0.00736 1.89760 A33 1.86292 0.00003 -0.00142 -0.00044 -0.00183 1.86109 A34 2.34391 -0.02539 0.02063 -0.11681 -0.09618 2.24773 A35 2.14149 -0.00864 0.00397 -0.03950 -0.03570 2.10579 A36 2.08214 0.00660 -0.00662 0.03412 0.02723 2.10938 A37 2.05859 0.00199 0.00248 0.00424 0.00659 2.06518 A38 2.11098 -0.00195 -0.00185 -0.00706 -0.00889 2.10209 A39 2.07235 0.00076 -0.00177 0.00297 0.00118 2.07353 A40 2.09983 0.00119 0.00362 0.00413 0.00773 2.10756 A41 2.10600 0.00113 0.00148 0.00431 0.00575 2.11175 A42 2.08146 -0.00082 -0.00254 -0.00250 -0.00504 2.07642 A43 2.09569 -0.00030 0.00105 -0.00172 -0.00068 2.09501 A44 2.07323 0.00082 -0.00158 0.00411 0.00247 2.07570 A45 2.10585 -0.00042 0.00108 -0.00230 -0.00120 2.10465 A46 2.10409 -0.00040 0.00050 -0.00182 -0.00129 2.10281 A47 2.11288 -0.00154 0.00166 -0.00724 -0.00561 2.10727 A48 2.09594 0.00035 0.00103 -0.00058 0.00044 2.09639 A49 2.07434 0.00119 -0.00269 0.00789 0.00519 2.07953 A50 2.10447 -0.00045 -0.00219 0.00203 -0.00020 2.10426 A51 2.07684 0.00011 -0.00250 -0.00014 -0.00275 2.07409 A52 2.10187 0.00034 0.00470 -0.00198 0.00259 2.10446 D1 -0.99849 0.00086 -0.00144 0.00497 0.00354 -0.99495 D2 1.12345 0.00009 0.00023 -0.00566 -0.00542 1.11804 D3 -3.11325 0.00005 0.00039 -0.00701 -0.00659 -3.11984 D4 1.10941 0.00066 -0.00243 0.00782 0.00539 1.11480 D5 -3.05183 -0.00010 -0.00076 -0.00281 -0.00356 -3.05540 D6 -1.00535 -0.00014 -0.00060 -0.00416 -0.00474 -1.01009 D7 -3.13580 0.00053 -0.00350 0.00712 0.00361 -3.13219 D8 -1.01386 -0.00024 -0.00183 -0.00351 -0.00534 -1.01920 D9 1.03262 -0.00028 -0.00167 -0.00486 -0.00651 1.02611 D10 0.95178 0.00082 -0.00634 0.01090 0.00455 0.95634 D11 3.10479 -0.00004 -0.00322 -0.00242 -0.00561 3.09918 D12 -1.13116 -0.00005 -0.00351 -0.00430 -0.00780 -1.13895 D13 -1.15143 0.00045 -0.00523 0.00542 0.00018 -1.15125 D14 1.00158 -0.00040 -0.00211 -0.00791 -0.00998 0.99160 D15 3.04882 -0.00042 -0.00240 -0.00979 -0.01217 3.03665 D16 3.09103 0.00056 -0.00430 0.00603 0.00171 3.09274 D17 -1.03914 -0.00030 -0.00118 -0.00730 -0.00846 -1.04760 D18 1.00809 -0.00031 -0.00147 -0.00918 -0.01064 0.99745 D19 0.96648 -0.00078 0.00546 -0.01782 -0.01227 0.95420 D20 3.07270 0.00014 0.00125 0.00098 0.00232 3.07503 D21 -1.14556 0.00077 0.00132 0.00621 0.00759 -1.13797 D22 -1.15626 -0.00050 0.00300 -0.00838 -0.00534 -1.16160 D23 0.94996 0.00042 -0.00121 0.01043 0.00926 0.95922 D24 3.01489 0.00105 -0.00114 0.01566 0.01453 3.02942 D25 3.10021 -0.00082 0.00604 -0.01424 -0.00819 3.09202 D26 -1.07675 0.00009 0.00183 0.00456 0.00641 -1.07034 D27 0.98817 0.00072 0.00190 0.00979 0.01168 0.99985 D28 -0.93982 0.00028 -0.00006 0.02585 0.02581 -0.91401 D29 2.25289 -0.00077 0.00211 -0.01715 -0.01447 2.23842 D30 -3.07963 0.00049 -0.00032 0.01772 0.01716 -3.06247 D31 0.11308 -0.00056 0.00185 -0.02528 -0.02312 0.08996 D32 1.13793 0.00110 -0.00173 0.02797 0.02599 1.16392 D33 -1.95254 0.00005 0.00044 -0.01503 -0.01429 -1.96684 D34 0.92531 -0.00098 -0.00320 -0.02823 -0.03152 0.89379 D35 -1.15457 -0.00024 -0.00115 -0.02450 -0.02579 -1.18036 D36 3.09658 -0.00082 0.00249 -0.02942 -0.02715 3.06943 D37 -2.26917 -0.00023 -0.00561 0.01500 0.00984 -2.25933 D38 1.93414 0.00050 -0.00356 0.01873 0.01556 1.94970 D39 -0.09790 -0.00007 0.00008 0.01381 0.01421 -0.08369 D40 -2.75023 -0.01068 -0.12982 -0.15428 -0.28416 -3.03439 D41 0.44757 -0.01166 -0.12723 -0.20113 -0.32830 0.11927 D42 -0.90529 0.00046 0.00581 0.00649 0.01242 -0.89287 D43 -3.05943 0.00041 0.00134 0.01411 0.01550 -3.04394 D44 1.18735 0.00058 0.00377 0.01606 0.01991 1.20726 D45 1.14922 0.00024 0.00241 0.00870 0.01117 1.16039 D46 -1.00492 0.00020 -0.00206 0.01631 0.01425 -0.99068 D47 -3.04133 0.00037 0.00037 0.01826 0.01866 -3.02267 D48 -3.06038 -0.00014 0.00306 0.00052 0.00366 -3.05671 D49 1.06866 -0.00019 -0.00141 0.00814 0.00674 1.07541 D50 -0.96774 -0.00002 0.00102 0.01009 0.01116 -0.95659 D51 -2.18796 -0.00162 -0.02869 -0.02040 -0.04898 -2.23693 D52 1.00174 -0.00052 -0.02260 0.00788 -0.01483 0.98691 D53 -3.10400 0.00084 0.00717 0.02118 0.02784 -3.07616 D54 0.03045 0.00101 0.00584 0.02754 0.03298 0.06343 D55 -0.00990 -0.00012 0.00105 -0.00594 -0.00487 -0.01478 D56 3.12455 0.00005 -0.00028 0.00042 0.00026 3.12482 D57 3.11765 -0.00183 -0.00608 -0.04316 -0.04975 3.06790 D58 -0.01968 -0.00102 -0.00404 -0.02056 -0.02510 -0.04479 D59 0.02189 -0.00048 -0.00029 -0.01496 -0.01520 0.00669 D60 -3.11545 0.00033 0.00174 0.00765 0.00945 -3.10600 D61 -0.00685 0.00050 -0.00113 0.01850 0.01730 0.01044 D62 -3.14004 0.00014 -0.00017 0.00503 0.00487 -3.13518 D63 -3.14120 0.00033 0.00023 0.01204 0.01209 -3.12911 D64 0.00880 -0.00003 0.00118 -0.00143 -0.00034 0.00846 D65 0.01171 -0.00027 0.00036 -0.00977 -0.00938 0.00233 D66 -3.13484 -0.00036 0.00020 -0.01252 -0.01232 3.13603 D67 -3.13836 0.00009 -0.00061 0.00380 0.00316 -3.13520 D68 -0.00171 0.00000 -0.00078 0.00105 0.00022 -0.00150 D69 0.00039 -0.00032 0.00043 -0.01131 -0.01089 -0.01050 D70 3.13420 -0.00004 -0.00067 -0.00054 -0.00134 3.13286 D71 -3.13625 -0.00024 0.00059 -0.00857 -0.00795 3.13898 D72 -0.00244 0.00005 -0.00051 0.00220 0.00160 -0.00084 D73 -0.01748 0.00074 -0.00042 0.02398 0.02343 0.00595 D74 3.11980 -0.00008 -0.00246 0.00106 -0.00166 3.11813 D75 3.13180 0.00047 0.00066 0.01338 0.01399 -3.13740 D76 -0.01411 -0.00036 -0.00138 -0.00955 -0.01110 -0.02521 Item Value Threshold Converged? Maximum Force 0.025390 0.000450 NO RMS Force 0.002868 0.000300 NO Maximum Displacement 0.903602 0.001800 NO RMS Displacement 0.222241 0.001200 NO Predicted change in Energy=-6.680418D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030059 -0.540634 -0.000169 2 6 0 0.387851 -0.831099 1.464916 3 6 0 1.780020 -0.264684 1.833021 4 6 0 1.846753 1.211950 1.511055 5 6 0 1.440454 1.574368 0.086774 6 6 0 0.073629 0.965821 -0.296608 7 1 0 -0.140520 1.161244 -1.353156 8 1 0 -0.711572 1.470411 0.281786 9 1 0 2.211508 1.157363 -0.577862 10 1 0 1.445122 2.659595 -0.042968 11 7 0 2.231219 2.034637 2.396971 12 6 0 2.252882 3.417332 2.344904 13 6 0 3.431256 4.131001 2.654419 14 6 0 3.427606 5.525757 2.676450 15 6 0 2.257900 6.248783 2.405711 16 6 0 1.081737 5.548790 2.112969 17 6 0 1.071985 4.153063 2.077613 18 1 0 0.153716 3.612407 1.871718 19 1 0 0.161761 6.089951 1.908078 20 1 0 2.261321 7.333613 2.429710 21 1 0 4.349050 6.050632 2.911644 22 1 0 4.336623 3.574741 2.876009 23 1 0 2.009897 -0.410305 2.891241 24 1 0 2.537323 -0.804461 1.246569 25 1 0 -0.369668 -0.385454 2.122878 26 1 0 0.374555 -1.909952 1.657106 27 1 0 0.741006 -1.062730 -0.656210 28 1 0 -0.962599 -0.942974 -0.232204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535857 0.000000 3 C 2.549333 1.547405 0.000000 4 C 2.942061 2.510890 1.512800 0.000000 5 C 2.543621 2.965387 2.558671 1.524796 0.000000 6 C 1.535963 2.535868 2.993532 2.544051 1.544513 7 H 2.180840 3.491437 3.984152 3.486478 2.177969 8 H 2.161902 2.811668 3.409534 2.850076 2.163343 9 H 2.824118 3.384176 2.832094 2.121226 1.100072 10 H 3.499386 3.946705 3.490402 2.161475 1.092965 11 N 4.150109 3.532587 2.410083 1.268651 2.484787 12 C 5.109385 4.722487 3.747382 2.392480 3.025840 13 C 6.359179 5.941352 4.766899 3.512662 4.134303 14 C 7.450417 7.149653 6.079072 4.739849 5.125297 15 C 7.539743 7.382879 6.556035 5.132167 5.281652 16 C 6.530886 6.450150 5.861950 4.444743 4.475509 17 C 5.237707 5.068067 4.480807 3.093768 3.278548 18 H 4.557083 4.468227 4.204545 2.959502 2.999221 19 H 6.900972 6.938907 6.557880 5.176072 5.034153 20 H 8.537366 8.432274 7.636872 6.204076 6.271529 21 H 8.401019 8.071080 6.902649 5.624587 6.039599 22 H 6.614772 6.082385 4.729189 3.693960 4.491004 23 H 3.506707 2.200569 1.092648 2.136174 3.482560 24 H 2.812531 2.160698 1.099451 2.147732 2.864799 25 H 2.165915 1.097883 2.172501 2.799741 3.356064 26 H 2.177216 1.095919 2.170987 3.454702 3.967691 27 H 1.099281 2.162763 2.812951 3.330747 2.827638 28 H 1.095941 2.171738 3.499598 3.946531 3.494771 6 7 8 9 10 6 C 0.000000 7 H 1.095602 0.000000 8 H 1.098040 1.759182 0.000000 9 H 2.164790 2.476516 3.062906 0.000000 10 H 2.194127 2.544781 2.484140 1.769226 0.000000 11 N 3.612884 4.522324 3.667749 3.101553 2.638527 12 C 4.211489 4.949138 4.103042 3.694825 2.632219 13 C 5.477279 6.134957 5.465451 4.558283 3.658642 14 C 6.393844 6.929518 6.270011 5.581425 4.420448 15 C 6.323231 6.764951 6.013457 5.901391 4.420284 16 C 5.275031 5.723504 4.816883 5.272721 3.623198 17 C 4.097822 4.710767 3.688182 4.162244 2.620408 18 H 3.422349 4.061354 2.804417 4.032641 2.498321 19 H 5.578989 5.917700 4.974705 5.891671 4.149812 20 H 7.264130 7.627389 6.915838 6.869792 5.350399 21 H 7.377493 7.889922 7.314675 6.378857 5.353658 22 H 5.919889 6.614803 6.053303 4.721129 4.209359 23 H 3.975581 5.010885 4.213401 3.812205 4.284022 24 H 3.403687 4.218224 4.081810 2.698788 3.854283 25 H 2.806487 3.811508 2.636428 4.041874 4.154116 26 H 3.489646 4.331192 3.807628 4.216385 4.991706 27 H 2.165577 2.491763 3.067022 2.664081 3.837649 28 H 2.172882 2.521920 2.480248 3.821760 4.337215 11 12 13 14 15 11 N 0.000000 12 C 1.383845 0.000000 13 C 2.429220 1.411980 0.000000 14 C 3.700995 2.436257 1.394934 0.000000 15 C 4.214239 2.832108 2.433848 1.401527 0.000000 16 C 3.708266 2.443049 2.797058 2.412704 1.399660 17 C 2.435886 1.416779 2.428858 2.791388 2.430244 18 H 2.661065 2.160661 3.409373 3.876448 3.415145 19 H 4.579001 3.421476 3.883826 3.402125 2.160247 20 H 5.299163 3.917208 3.417011 2.165513 1.085101 21 H 4.569279 3.413118 2.143243 1.086218 2.160587 22 H 2.652193 2.156114 1.085457 2.161619 3.419469 23 H 2.504202 3.874059 4.764432 6.106788 6.681370 24 H 3.078572 4.371589 5.209601 6.550483 7.153317 25 H 3.563226 4.624744 5.926882 7.047563 7.141233 26 H 4.422034 5.690443 6.843330 8.102465 8.406685 27 H 4.597426 5.600304 6.721052 7.857009 8.070598 28 H 5.096980 5.999423 7.306420 8.341382 8.309728 16 17 18 19 20 16 C 0.000000 17 C 1.396209 0.000000 18 H 2.160788 1.085319 0.000000 19 H 1.086826 2.146808 2.477823 0.000000 20 H 2.162715 3.413854 4.312856 2.495385 0.000000 21 H 3.400744 3.877568 4.962581 4.306052 2.497382 22 H 3.882446 3.410243 4.301945 4.969170 4.316849 23 H 6.080954 4.729270 4.546103 6.829023 7.761733 24 H 6.575195 5.235923 5.057778 7.322145 8.228260 25 H 6.109168 4.762200 4.039791 6.500725 8.160898 26 H 7.506047 6.117465 5.530938 8.006667 9.465743 27 H 7.176116 5.898120 5.347171 7.620495 9.073744 28 H 7.198761 5.953518 5.140443 7.436870 9.272613 21 22 23 24 25 21 H 0.000000 22 H 2.476178 0.000000 23 H 6.871372 4.614594 0.000000 24 H 7.283346 5.006992 1.771576 0.000000 25 H 8.019455 6.196736 2.500666 3.064976 0.000000 26 H 8.985620 6.874996 2.538971 2.463375 1.759233 27 H 8.737704 6.849173 3.823630 2.629453 3.068489 28 H 9.327803 7.625778 4.344580 3.802027 2.491747 26 27 28 26 H 0.000000 27 H 2.490683 0.000000 28 H 2.508489 1.759657 0.000000 Stoichiometry C12H15N Framework group C1[X(C12H15N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.625085 0.736803 0.127632 2 6 0 3.350743 -0.448581 -0.809630 3 6 0 2.308042 -1.420176 -0.206937 4 6 0 1.043027 -0.673164 0.153999 5 6 0 1.254818 0.554997 1.032501 6 6 0 2.332545 1.499021 0.455575 7 1 0 2.529857 2.316262 1.158091 8 1 0 1.942808 1.960162 -0.461565 9 1 0 1.594685 0.188151 2.012334 10 1 0 0.307201 1.077351 1.186582 11 7 0 -0.079141 -1.093446 -0.262626 12 6 0 -1.324462 -0.501499 -0.145141 13 6 0 -2.418874 -1.224667 0.377330 14 6 0 -3.689201 -0.650087 0.421673 15 6 0 -3.911789 0.647116 -0.059985 16 6 0 -2.835367 1.365197 -0.593580 17 6 0 -1.556197 0.807222 -0.635867 18 1 0 -0.727750 1.357849 -1.069921 19 1 0 -2.987850 2.369514 -0.979958 20 1 0 -4.903746 1.085724 -0.026977 21 1 0 -4.512887 -1.225719 0.834055 22 1 0 -2.253174 -2.233922 0.740878 23 1 0 2.060316 -2.228852 -0.898712 24 1 0 2.740493 -1.871454 0.697567 25 1 0 2.982765 -0.075860 -1.774523 26 1 0 4.276879 -0.996344 -1.017635 27 1 0 4.075923 0.364683 1.058594 28 1 0 4.358251 1.413495 -0.325847 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1045418 0.4143696 0.3746977 Standard basis: 6-31G(d) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 424 primitive gaussians, 225 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 747.8426597295 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 225 RedAO= T EigKep= 4.75D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106810/Gau-595493.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999191 0.039977 0.004116 -0.001499 Ang= 4.61 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -521.061187796 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0099 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 0.000051769 0.000470273 0.000742397 2 6 0.001984919 -0.000887037 0.000148657 3 6 -0.003781753 0.000905123 0.000116562 4 6 -0.002509876 0.002933988 -0.013307232 5 6 0.000518562 -0.001804440 0.000496615 6 6 0.001534148 -0.000358089 0.002210611 7 1 0.000330460 0.000118745 -0.000794557 8 1 -0.001027695 0.000141751 0.000133893 9 1 0.000046848 -0.000033340 -0.001358470 10 1 0.000117182 -0.000668009 -0.001199568 11 7 0.008299805 -0.009259085 0.019815131 12 6 -0.007201703 0.014034365 -0.008340296 13 6 -0.004634171 -0.002024474 -0.000370559 14 6 -0.002324670 -0.000519478 -0.001451081 15 6 0.000137220 -0.005798135 -0.000118300 16 6 0.001783507 -0.000605169 0.000715087 17 6 0.006840489 0.001707585 0.002403689 18 1 -0.000880486 0.000157418 0.000198984 19 1 -0.000214745 0.000518415 0.000063875 20 1 0.000117074 0.000627203 0.000207274 21 1 0.000408620 0.000648964 0.000098069 22 1 0.000226579 -0.000380158 0.000166405 23 1 0.000202687 -0.000148342 0.000589287 24 1 0.001170955 0.000720155 -0.000775840 25 1 -0.000323868 0.000492985 0.000409936 26 1 -0.000368551 -0.000656561 -0.000056649 27 1 0.000282195 -0.000148427 -0.000497848 28 1 -0.000785501 -0.000186224 -0.000246072 ------------------------------------------------------------------- Cartesian Forces: Max 0.019815131 RMS 0.003825349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011405938 RMS 0.001947744 Search for a local minimum. Step number 4 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.76D-03 DEPred=-6.68D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.71D-01 DXNew= 1.4270D+00 1.4136D+00 Trust test= 1.01D+00 RLast= 4.71D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00501 0.00522 0.00837 0.01168 0.02200 Eigenvalues --- 0.02685 0.02781 0.02831 0.02837 0.02844 Eigenvalues --- 0.02856 0.02858 0.02858 0.02859 0.02910 Eigenvalues --- 0.03182 0.03909 0.04059 0.04263 0.04547 Eigenvalues --- 0.04807 0.04962 0.05538 0.05936 0.06112 Eigenvalues --- 0.06886 0.08068 0.08076 0.08121 0.08326 Eigenvalues --- 0.09071 0.09342 0.09587 0.12073 0.12444 Eigenvalues --- 0.15962 0.15998 0.16000 0.16002 0.16012 Eigenvalues --- 0.16178 0.16675 0.21952 0.22008 0.22273 Eigenvalues --- 0.23234 0.23783 0.25066 0.25878 0.27570 Eigenvalues --- 0.27886 0.28175 0.28872 0.31127 0.31296 Eigenvalues --- 0.31819 0.31867 0.31895 0.31897 0.31914 Eigenvalues --- 0.31973 0.31990 0.32040 0.32055 0.32142 Eigenvalues --- 0.33129 0.33191 0.33218 0.33227 0.33281 Eigenvalues --- 0.50410 0.50837 0.56134 0.56618 0.56789 Eigenvalues --- 0.57838 0.73828 0.87629 RFO step: Lambda=-2.29515135D-03 EMin= 5.01255017D-03 Quartic linear search produced a step of 0.09942. Iteration 1 RMS(Cart)= 0.04299972 RMS(Int)= 0.00067313 Iteration 2 RMS(Cart)= 0.00228249 RMS(Int)= 0.00010297 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00010296 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90235 -0.00072 -0.00022 -0.00058 -0.00085 2.90150 R2 2.90255 -0.00022 0.00020 0.00037 0.00061 2.90316 R3 2.07734 0.00055 0.00019 0.00145 0.00164 2.07898 R4 2.07103 0.00083 0.00018 0.00230 0.00248 2.07351 R5 2.92417 -0.00134 0.00012 -0.00356 -0.00338 2.92079 R6 2.07470 0.00067 0.00011 0.00178 0.00189 2.07659 R7 2.07099 0.00064 0.00035 0.00169 0.00205 2.07303 R8 2.85878 -0.00016 -0.00034 -0.00143 -0.00181 2.85697 R9 2.06480 0.00063 0.00037 0.00157 0.00195 2.06675 R10 2.07766 0.00087 -0.00026 0.00251 0.00225 2.07991 R11 2.88145 0.00032 0.00078 -0.00032 0.00050 2.88194 R12 2.39740 0.00954 -0.00124 0.01350 0.01226 2.40966 R13 2.91871 -0.00030 -0.00032 -0.00200 -0.00238 2.91632 R14 2.07883 0.00087 0.00026 0.00257 0.00283 2.08166 R15 2.06541 -0.00052 0.00015 -0.00235 -0.00220 2.06321 R16 2.07039 0.00072 0.00009 0.00191 0.00201 2.07239 R17 2.07500 0.00087 0.00038 0.00253 0.00291 2.07791 R18 2.61509 0.00851 0.00195 0.01570 0.01765 2.63274 R19 2.66825 -0.00558 -0.00008 -0.00913 -0.00921 2.65904 R20 2.67732 -0.00492 0.00106 -0.00741 -0.00633 2.67099 R21 2.63604 -0.00263 0.00026 -0.00361 -0.00336 2.63269 R22 2.05122 0.00042 0.00003 0.00087 0.00089 2.05211 R23 2.64850 -0.00398 0.00055 -0.00589 -0.00535 2.64315 R24 2.05265 0.00068 0.00015 0.00182 0.00197 2.05462 R25 2.64497 -0.00357 0.00030 -0.00514 -0.00485 2.64012 R26 2.05054 0.00063 0.00007 0.00162 0.00170 2.05224 R27 2.63845 -0.00251 0.00040 -0.00317 -0.00276 2.63569 R28 2.05380 0.00043 0.00026 0.00101 0.00127 2.05507 R29 2.05096 0.00063 -0.00007 0.00154 0.00147 2.05242 A1 1.94227 0.00019 0.00020 0.00197 0.00211 1.94438 A2 1.90583 0.00012 0.00031 0.00014 0.00043 1.90626 A3 1.92148 -0.00004 -0.00038 0.00183 0.00150 1.92298 A4 1.90953 -0.00052 -0.00012 -0.00374 -0.00382 1.90571 A5 1.92293 0.00021 0.00009 0.00039 0.00047 1.92340 A6 1.85988 0.00002 -0.00011 -0.00076 -0.00088 1.85900 A7 1.94689 -0.00079 -0.00055 -0.00156 -0.00211 1.94477 A8 1.91153 0.00047 -0.00005 -0.00145 -0.00158 1.90995 A9 1.92905 -0.00016 0.00002 0.00074 0.00081 1.92986 A10 1.90669 -0.00036 -0.00039 -0.00480 -0.00519 1.90151 A11 1.90661 0.00097 0.00107 0.00683 0.00787 1.91449 A12 1.86097 -0.00010 -0.00008 0.00027 0.00020 1.86117 A13 1.92447 0.00168 0.00169 0.01009 0.01170 1.93617 A14 1.95076 -0.00073 -0.00042 -0.00060 -0.00109 1.94966 A15 1.88925 0.00058 0.00051 0.00489 0.00556 1.89482 A16 1.90385 -0.00044 0.00045 -0.00101 -0.00053 1.90332 A17 1.91273 -0.00138 -0.00270 -0.01395 -0.01670 1.89602 A18 1.88205 0.00023 0.00036 -0.00003 0.00028 1.88233 A19 2.00319 -0.00111 0.00035 -0.01306 -0.01283 1.99036 A20 2.09176 -0.00504 -0.00228 -0.01842 -0.02074 2.07102 A21 2.18818 0.00615 0.00205 0.03126 0.03324 2.22141 A22 1.95413 -0.00062 0.00035 -0.00797 -0.00764 1.94649 A23 1.86239 0.00103 0.00007 0.00881 0.00890 1.87130 A24 1.92383 0.00062 0.00057 0.01145 0.01197 1.93580 A25 1.89753 -0.00054 -0.00067 -0.00546 -0.00620 1.89133 A26 1.94500 -0.00007 -0.00019 -0.00075 -0.00082 1.94418 A27 1.87724 -0.00039 -0.00017 -0.00593 -0.00617 1.87107 A28 1.94296 0.00053 0.00059 0.00428 0.00469 1.94765 A29 1.93426 -0.00037 0.00008 -0.00390 -0.00383 1.93043 A30 1.90579 -0.00005 -0.00007 0.00085 0.00082 1.90661 A31 1.91992 -0.00059 -0.00115 -0.00738 -0.00843 1.91148 A32 1.89760 0.00039 0.00073 0.00693 0.00765 1.90525 A33 1.86109 0.00009 -0.00018 -0.00071 -0.00089 1.86020 A34 2.24773 -0.01141 -0.00956 -0.04834 -0.05791 2.18982 A35 2.10579 -0.00704 -0.00355 -0.03099 -0.03459 2.07120 A36 2.10938 0.00656 0.00271 0.02893 0.03147 2.14084 A37 2.06518 0.00044 0.00066 0.00054 0.00111 2.06629 A38 2.10209 0.00043 -0.00088 0.00172 0.00081 2.10291 A39 2.07353 -0.00041 0.00012 -0.00271 -0.00260 2.07093 A40 2.10756 -0.00002 0.00077 0.00101 0.00177 2.10933 A41 2.11175 -0.00087 0.00057 -0.00376 -0.00323 2.10852 A42 2.07642 0.00081 -0.00050 0.00422 0.00371 2.08013 A43 2.09501 0.00006 -0.00007 -0.00048 -0.00056 2.09446 A44 2.07570 0.00071 0.00025 0.00398 0.00419 2.07989 A45 2.10465 -0.00052 -0.00012 -0.00306 -0.00317 2.10148 A46 2.10281 -0.00020 -0.00013 -0.00096 -0.00108 2.10173 A47 2.10727 -0.00092 -0.00056 -0.00379 -0.00434 2.10293 A48 2.09639 0.00010 0.00004 -0.00044 -0.00040 2.09599 A49 2.07953 0.00083 0.00052 0.00422 0.00474 2.08427 A50 2.10426 0.00020 -0.00002 0.00107 0.00104 2.10530 A51 2.07409 0.00046 -0.00027 0.00256 0.00225 2.07635 A52 2.10446 -0.00066 0.00026 -0.00386 -0.00365 2.10081 D1 -0.99495 0.00097 0.00035 0.02304 0.02337 -0.97158 D2 1.11804 0.00031 -0.00054 0.01500 0.01445 1.13248 D3 -3.11984 0.00038 -0.00066 0.01489 0.01422 -3.10562 D4 1.11480 0.00052 0.00054 0.01972 0.02023 1.13503 D5 -3.05540 -0.00013 -0.00035 0.01168 0.01131 -3.04409 D6 -1.01009 -0.00007 -0.00047 0.01157 0.01108 -0.99901 D7 -3.13219 0.00060 0.00036 0.01993 0.02028 -3.11191 D8 -1.01920 -0.00005 -0.00053 0.01190 0.01135 -1.00785 D9 1.02611 0.00001 -0.00065 0.01179 0.01112 1.03723 D10 0.95634 0.00039 0.00045 -0.00403 -0.00364 0.95270 D11 3.09918 -0.00026 -0.00056 -0.01326 -0.01387 3.08531 D12 -1.13895 -0.00040 -0.00078 -0.01590 -0.01671 -1.15566 D13 -1.15125 0.00046 0.00002 -0.00299 -0.00299 -1.15424 D14 0.99160 -0.00019 -0.00099 -0.01221 -0.01323 0.97837 D15 3.03665 -0.00033 -0.00121 -0.01485 -0.01606 3.02059 D16 3.09274 0.00062 0.00017 -0.00009 0.00005 3.09279 D17 -1.04760 -0.00003 -0.00084 -0.00931 -0.01019 -1.05779 D18 0.99745 -0.00017 -0.00106 -0.01195 -0.01302 0.98443 D19 0.95420 -0.00004 -0.00122 -0.00550 -0.00679 0.94742 D20 3.07503 0.00007 0.00023 -0.00018 -0.00002 3.07501 D21 -1.13797 0.00029 0.00075 0.00253 0.00322 -1.13475 D22 -1.16160 0.00012 -0.00053 0.00057 0.00000 -1.16160 D23 0.95922 0.00023 0.00092 0.00589 0.00677 0.96600 D24 3.02942 0.00045 0.00144 0.00860 0.01001 3.03943 D25 3.09202 -0.00011 -0.00081 -0.00089 -0.00172 3.09030 D26 -1.07034 0.00001 0.00064 0.00443 0.00505 -1.06530 D27 0.99985 0.00023 0.00116 0.00714 0.00828 1.00813 D28 -0.91401 -0.00051 0.00257 -0.01685 -0.01419 -0.92820 D29 2.23842 -0.00046 -0.00144 0.00457 0.00288 2.24130 D30 -3.06247 -0.00041 0.00171 -0.02202 -0.02018 -3.08265 D31 0.08996 -0.00036 -0.00230 -0.00060 -0.00311 0.08686 D32 1.16392 0.00037 0.00258 -0.01331 -0.01068 1.15324 D33 -1.96684 0.00042 -0.00142 0.00811 0.00639 -1.96044 D34 0.89379 -0.00006 -0.00313 0.02290 0.01971 0.91350 D35 -1.18036 0.00030 -0.00256 0.02853 0.02604 -1.15432 D36 3.06943 -0.00014 -0.00270 0.02467 0.02197 3.09140 D37 -2.25933 -0.00020 0.00098 -0.00026 0.00046 -2.25887 D38 1.94970 0.00016 0.00155 0.00537 0.00679 1.95649 D39 -0.08369 -0.00028 0.00141 0.00150 0.00271 -0.08098 D40 -3.03439 0.00065 -0.02825 -0.02527 -0.05361 -3.08800 D41 0.11927 0.00076 -0.03264 -0.00108 -0.03364 0.08563 D42 -0.89287 -0.00066 0.00123 -0.01846 -0.01731 -0.91018 D43 -3.04394 -0.00014 0.00154 -0.01123 -0.00972 -3.05365 D44 1.20726 -0.00014 0.00198 -0.01024 -0.00829 1.19897 D45 1.16039 -0.00010 0.00111 -0.01580 -0.01477 1.14562 D46 -0.99068 0.00042 0.00142 -0.00857 -0.00717 -0.99785 D47 -3.02267 0.00042 0.00186 -0.00758 -0.00574 -3.02841 D48 -3.05671 -0.00096 0.00036 -0.02697 -0.02668 -3.08339 D49 1.07541 -0.00044 0.00067 -0.01974 -0.01908 1.05633 D50 -0.95659 -0.00044 0.00111 -0.01875 -0.01765 -0.97424 D51 -2.23693 0.00213 -0.00487 0.05301 0.04815 -2.18879 D52 0.98691 0.00274 -0.00147 0.07485 0.07337 1.06028 D53 -3.07616 -0.00024 0.00277 0.00109 0.00335 -3.07281 D54 0.06343 0.00007 0.00328 0.00971 0.01255 0.07599 D55 -0.01478 -0.00053 -0.00048 -0.01884 -0.01928 -0.03406 D56 3.12482 -0.00022 0.00003 -0.01022 -0.01007 3.11474 D57 3.06790 -0.00069 -0.00495 -0.01357 -0.01902 3.04888 D58 -0.04479 -0.00035 -0.00250 -0.00427 -0.00716 -0.05195 D59 0.00669 0.00026 -0.00151 0.00928 0.00779 0.01448 D60 -3.10600 0.00060 0.00094 0.01858 0.01965 -3.08635 D61 0.01044 0.00046 0.00172 0.01622 0.01785 0.02829 D62 -3.13518 0.00022 0.00048 0.00759 0.00807 -3.12711 D63 -3.12911 0.00014 0.00120 0.00744 0.00844 -3.12067 D64 0.00846 -0.00009 -0.00003 -0.00120 -0.00134 0.00711 D65 0.00233 -0.00009 -0.00093 -0.00350 -0.00438 -0.00205 D66 3.13603 -0.00027 -0.00123 -0.00971 -0.01087 3.12515 D67 -3.13520 0.00014 0.00031 0.00521 0.00547 -3.12973 D68 -0.00150 -0.00004 0.00002 -0.00099 -0.00102 -0.00252 D69 -0.01050 -0.00017 -0.00108 -0.00613 -0.00715 -0.01765 D70 3.13286 -0.00021 -0.00013 -0.00701 -0.00718 3.12569 D71 3.13898 0.00001 -0.00079 0.00009 -0.00065 3.13833 D72 -0.00084 -0.00003 0.00016 -0.00080 -0.00068 -0.00152 D73 0.00595 0.00009 0.00233 0.00311 0.00535 0.01130 D74 3.11813 -0.00023 -0.00017 -0.00624 -0.00658 3.11156 D75 -3.13740 0.00013 0.00139 0.00398 0.00537 -3.13202 D76 -0.02521 -0.00019 -0.00110 -0.00537 -0.00656 -0.03176 Item Value Threshold Converged? Maximum Force 0.011406 0.000450 NO RMS Force 0.001948 0.000300 NO Maximum Displacement 0.132680 0.001800 NO RMS Displacement 0.044508 0.001200 NO Predicted change in Energy=-1.282387D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054576 -0.554702 -0.011875 2 6 0 0.411609 -0.858512 1.450212 3 6 0 1.777709 -0.247414 1.836557 4 6 0 1.810565 1.234256 1.537811 5 6 0 1.426864 1.587721 0.104759 6 6 0 0.076064 0.955663 -0.292069 7 1 0 -0.124303 1.154502 -1.351781 8 1 0 -0.730416 1.441137 0.276249 9 1 0 2.208996 1.176620 -0.553056 10 1 0 1.418328 2.669742 -0.040815 11 7 0 2.172749 2.036319 2.460574 12 6 0 2.196776 3.425703 2.360576 13 6 0 3.396504 4.102569 2.647711 14 6 0 3.441902 5.494963 2.639497 15 6 0 2.292011 6.247701 2.379730 16 6 0 1.088376 5.586052 2.124083 17 6 0 1.036788 4.192366 2.106734 18 1 0 0.094658 3.679879 1.935411 19 1 0 0.182061 6.156545 1.934918 20 1 0 2.331532 7.332931 2.389984 21 1 0 4.383380 5.995945 2.851084 22 1 0 4.284461 3.517665 2.868311 23 1 0 2.005900 -0.403396 2.894731 24 1 0 2.562958 -0.742842 1.245504 25 1 0 -0.363831 -0.444371 2.109549 26 1 0 0.427979 -1.941206 1.626051 27 1 0 0.777601 -1.055413 -0.672819 28 1 0 -0.930924 -0.971260 -0.255256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535406 0.000000 3 C 2.545647 1.545617 0.000000 4 C 2.947099 2.518814 1.511844 0.000000 5 C 2.546910 2.970697 2.547536 1.525059 0.000000 6 C 1.536286 2.537591 2.978933 2.536645 1.543253 7 H 2.179156 3.491502 3.968440 3.478479 2.171475 8 H 2.163932 2.823260 3.402420 2.844455 2.169044 9 H 2.816359 3.374232 2.814983 2.129271 1.101569 10 H 3.501099 3.960457 3.487618 2.169454 1.091803 11 N 4.160896 3.535886 2.400186 1.275137 2.511464 12 C 5.105013 4.729701 3.733898 2.372454 3.009926 13 C 6.319182 5.912353 4.711775 3.460391 4.082959 14 C 7.423086 7.138888 6.032342 4.693464 5.074626 15 C 7.549739 7.409329 6.538047 5.106393 5.257317 16 C 6.583306 6.514946 5.881087 4.450102 4.492093 17 C 5.290359 5.131592 4.509281 3.110116 3.308209 18 H 4.661031 4.575245 4.273882 3.013885 3.082725 19 H 6.989069 7.035528 6.600489 5.199870 5.076729 20 H 8.553842 8.465755 7.620672 6.179923 6.248850 21 H 8.357395 8.044935 6.840930 5.569358 5.976265 22 H 6.539997 6.013393 4.639411 3.619993 4.419023 23 H 3.504129 2.198983 1.093679 2.135718 3.476172 24 H 2.812185 2.164160 1.100641 2.135523 2.832584 25 H 2.165105 1.098884 2.167836 2.805828 3.369743 26 H 2.178216 1.097002 2.176009 3.464518 3.970570 27 H 1.100148 2.163327 2.819583 3.346115 2.830605 28 H 1.097253 2.173414 3.498046 3.949069 3.498164 6 7 8 9 10 6 C 0.000000 7 H 1.096664 0.000000 8 H 1.099582 1.760685 0.000000 9 H 2.160170 2.466320 3.065593 0.000000 10 H 2.191544 2.528694 2.495415 1.765492 0.000000 11 N 3.625045 4.537411 3.681560 3.134065 2.688368 12 C 4.199409 4.932277 4.105042 3.680730 2.635173 13 C 5.437890 6.089591 5.453304 4.496251 3.632403 14 C 6.366176 6.891134 6.279068 5.510041 4.388714 15 C 6.328869 6.760430 6.054977 5.858668 4.407284 16 C 5.320063 5.761151 4.889051 5.278822 3.646988 17 C 4.141677 4.747429 3.747392 4.188470 2.660061 18 H 3.519001 4.151037 2.906120 4.114512 2.584173 19 H 5.658611 5.993053 5.081227 5.924368 4.194005 20 H 7.276681 7.629215 6.968260 6.824711 5.337421 21 H 7.337358 7.837273 7.316213 6.288244 5.312085 22 H 5.853414 6.544533 6.014960 4.636141 4.170936 23 H 3.965729 4.999767 4.212621 3.798017 4.290320 24 H 3.381375 4.191321 4.068850 2.654137 3.822372 25 H 2.814494 3.820284 2.655281 4.041846 4.183044 26 H 3.492117 4.330808 3.821530 4.200163 5.002007 27 H 2.163690 2.481560 3.067183 2.654280 3.832328 28 H 2.174491 2.524255 2.478378 3.815909 4.338416 11 12 13 14 15 11 N 0.000000 12 C 1.393184 0.000000 13 C 2.408731 1.407105 0.000000 14 C 3.688493 2.431044 1.393158 0.000000 15 C 4.213845 2.823669 2.427614 1.398694 0.000000 16 C 3.726888 2.439588 2.793271 2.411024 1.397094 17 C 2.462549 1.413429 2.422598 2.786606 2.423739 18 H 2.701028 2.159692 3.404149 3.872249 3.408737 19 H 4.606019 3.420199 3.880662 3.400101 2.158253 20 H 5.299462 3.909663 3.411133 2.161783 1.085999 21 H 4.551706 3.409983 2.144798 1.087259 2.158560 22 H 2.611505 2.150507 1.085930 2.161474 3.414918 23 H 2.483655 3.870885 4.722131 6.076009 6.677138 24 H 3.058169 4.330617 5.112631 6.451820 7.087141 25 H 3.565288 4.647278 5.924897 7.073906 7.204881 26 H 4.422823 5.698410 6.810518 8.087485 8.432131 27 H 4.617727 5.594278 6.670034 7.808801 8.058968 28 H 5.104316 5.996529 7.273073 8.325457 8.333297 16 17 18 19 20 16 C 0.000000 17 C 1.394748 0.000000 18 H 2.157908 1.086095 0.000000 19 H 1.087498 2.148971 2.478207 0.000000 20 H 2.160492 3.408774 4.307555 2.492227 0.000000 21 H 3.399058 3.873840 4.959411 4.303050 2.492032 22 H 3.879054 3.403322 4.295470 4.966346 4.312654 23 H 6.108129 4.762473 4.609369 6.876078 7.759611 24 H 6.557530 5.237099 5.111649 7.331133 8.159750 25 H 6.202832 4.843663 4.153309 6.625752 8.235901 26 H 7.572567 6.182428 5.639451 8.107370 9.498249 27 H 7.213065 5.944097 5.449062 7.692028 9.064204 28 H 7.262036 6.009486 5.242512 7.539310 9.305939 21 22 23 24 25 21 H 0.000000 22 H 2.480314 0.000000 23 H 6.826851 4.535114 0.000000 24 H 7.162617 4.873294 1.773553 0.000000 25 H 8.035146 6.154678 2.496760 3.066228 0.000000 26 H 8.952334 6.798156 2.542488 2.477706 1.761036 27 H 8.668402 6.763927 3.829003 2.639160 3.068846 28 H 9.296941 7.556940 4.343940 3.809418 2.488274 26 27 28 26 H 0.000000 27 H 2.488307 0.000000 28 H 2.515299 1.760823 0.000000 Stoichiometry C12H15N Framework group C1[X(C12H15N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.631172 0.733652 0.151109 2 6 0 3.374940 -0.465521 -0.772905 3 6 0 2.298625 -1.408562 -0.188822 4 6 0 1.029261 -0.650119 0.126060 5 6 0 1.239892 0.572602 1.012847 6 6 0 2.333730 1.501810 0.445642 7 1 0 2.521391 2.320152 1.151171 8 1 0 1.968302 1.965050 -0.482232 9 1 0 1.571062 0.207714 1.998056 10 1 0 0.301510 1.109284 1.165969 11 7 0 -0.076517 -1.092603 -0.329394 12 6 0 -1.317222 -0.477148 -0.178306 13 6 0 -2.374678 -1.218001 0.381040 14 6 0 -3.651225 -0.667909 0.474394 15 6 0 -3.915816 0.615424 -0.014884 16 6 0 -2.880187 1.347812 -0.600504 17 6 0 -1.593174 0.815907 -0.677947 18 1 0 -0.795843 1.375344 -1.158462 19 1 0 -3.072549 2.341137 -0.999196 20 1 0 -4.916841 1.031891 0.047540 21 1 0 -4.449626 -1.254144 0.922743 22 1 0 -2.172879 -2.221684 0.743174 23 1 0 2.064145 -2.228231 -0.873873 24 1 0 2.686066 -1.847991 0.742951 25 1 0 3.038563 -0.105026 -1.754963 26 1 0 4.302782 -1.025012 -0.944640 27 1 0 4.062364 0.375750 1.097843 28 1 0 4.375270 1.404309 -0.296665 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1108819 0.4140761 0.3750910 Standard basis: 6-31G(d) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 424 primitive gaussians, 225 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 747.9195091039 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 225 RedAO= T EigKep= 4.69D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106810/Gau-595493.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 0.002439 -0.000450 -0.001939 Ang= 0.36 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -521.062674278 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0099 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 0.000163038 -0.000128356 -0.000182473 2 6 0.000830253 -0.000005781 0.000281695 3 6 -0.002334947 -0.000868432 0.000418878 4 6 0.000560719 0.000104359 -0.006786201 5 6 0.001089561 -0.000449202 0.001915598 6 6 -0.000608879 -0.000135122 0.000855673 7 1 -0.000029174 -0.000041000 -0.000147349 8 1 0.000188881 -0.000007111 -0.000098000 9 1 -0.000022029 0.000006930 0.000343085 10 1 -0.000187886 0.000437029 -0.000395814 11 7 0.000257887 -0.006160655 0.005818727 12 6 -0.003174396 0.010930283 -0.001981393 13 6 -0.001409100 0.000280232 -0.001175628 14 6 0.000061687 0.000249792 -0.000179335 15 6 -0.000158932 -0.001831131 0.000078601 16 6 0.001235716 0.000144064 -0.000103763 17 6 0.003528889 -0.002757502 0.001759217 18 1 -0.000426260 -0.000097501 -0.000272812 19 1 0.000115114 -0.000126247 0.000038400 20 1 0.000030436 0.000189515 0.000015747 21 1 -0.000112592 0.000237155 -0.000045912 22 1 0.000029281 -0.000060062 0.000238852 23 1 0.000103293 -0.000070834 -0.000133113 24 1 0.000384244 -0.000142963 -0.000125208 25 1 -0.000121933 0.000006786 0.000089927 26 1 0.000061648 0.000136281 -0.000093665 27 1 -0.000009480 -0.000079807 -0.000063537 28 1 -0.000045040 0.000239279 -0.000070199 ------------------------------------------------------------------- Cartesian Forces: Max 0.010930283 RMS 0.001884011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007253194 RMS 0.000920810 Search for a local minimum. Step number 5 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -1.49D-03 DEPred=-1.28D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 2.3774D+00 5.3328D-01 Trust test= 1.16D+00 RLast= 1.78D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00503 0.00514 0.00837 0.01205 0.02197 Eigenvalues --- 0.02664 0.02793 0.02834 0.02841 0.02856 Eigenvalues --- 0.02857 0.02858 0.02859 0.02869 0.02993 Eigenvalues --- 0.03055 0.03893 0.04080 0.04269 0.04804 Eigenvalues --- 0.04845 0.05002 0.05525 0.05936 0.06115 Eigenvalues --- 0.06904 0.08088 0.08099 0.08122 0.08320 Eigenvalues --- 0.09176 0.09270 0.09544 0.12091 0.12406 Eigenvalues --- 0.15781 0.15968 0.15996 0.15999 0.16008 Eigenvalues --- 0.16062 0.16674 0.18741 0.22010 0.22167 Eigenvalues --- 0.22576 0.23775 0.25040 0.27117 0.27675 Eigenvalues --- 0.27918 0.28235 0.28853 0.31240 0.31350 Eigenvalues --- 0.31860 0.31865 0.31895 0.31906 0.31954 Eigenvalues --- 0.31972 0.32001 0.32037 0.32135 0.32429 Eigenvalues --- 0.33110 0.33190 0.33227 0.33280 0.33289 Eigenvalues --- 0.50475 0.50954 0.54588 0.56554 0.56791 Eigenvalues --- 0.57317 0.74194 0.86015 RFO step: Lambda=-4.50516415D-04 EMin= 5.02562759D-03 Quartic linear search produced a step of 0.26706. Iteration 1 RMS(Cart)= 0.03256983 RMS(Int)= 0.00028357 Iteration 2 RMS(Cart)= 0.00087209 RMS(Int)= 0.00003367 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00003367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90150 -0.00017 -0.00023 -0.00042 -0.00067 2.90082 R2 2.90316 -0.00008 0.00016 -0.00113 -0.00098 2.90218 R3 2.07898 0.00007 0.00044 0.00004 0.00048 2.07946 R4 2.07351 -0.00003 0.00066 -0.00048 0.00019 2.07369 R5 2.92079 -0.00087 -0.00090 -0.00274 -0.00363 2.91716 R6 2.07659 0.00014 0.00050 0.00025 0.00076 2.07735 R7 2.07303 -0.00015 0.00055 -0.00078 -0.00023 2.07280 R8 2.85697 0.00103 -0.00048 0.00476 0.00429 2.86126 R9 2.06675 -0.00010 0.00052 -0.00058 -0.00006 2.06669 R10 2.07991 0.00041 0.00060 0.00107 0.00167 2.08158 R11 2.88194 -0.00204 0.00013 -0.00769 -0.00753 2.87441 R12 2.40966 0.00365 0.00327 0.00396 0.00723 2.41689 R13 2.91632 0.00036 -0.00064 0.00116 0.00052 2.91684 R14 2.08166 -0.00022 0.00076 -0.00115 -0.00039 2.08127 R15 2.06321 0.00049 -0.00059 0.00199 0.00140 2.06461 R16 2.07239 0.00014 0.00054 0.00020 0.00073 2.07313 R17 2.07791 -0.00019 0.00078 -0.00100 -0.00022 2.07768 R18 2.63274 0.00725 0.00471 0.01166 0.01637 2.64911 R19 2.65904 -0.00088 -0.00246 -0.00068 -0.00313 2.65591 R20 2.67099 -0.00482 -0.00169 -0.00915 -0.01084 2.66016 R21 2.63269 -0.00069 -0.00090 -0.00049 -0.00139 2.63130 R22 2.05211 0.00010 0.00024 0.00015 0.00039 2.05250 R23 2.64315 -0.00143 -0.00143 -0.00156 -0.00299 2.64015 R24 2.05462 0.00000 0.00053 -0.00027 0.00025 2.05487 R25 2.64012 -0.00112 -0.00130 -0.00121 -0.00251 2.63761 R26 2.05224 0.00019 0.00045 0.00041 0.00086 2.05310 R27 2.63569 -0.00041 -0.00074 -0.00014 -0.00087 2.63482 R28 2.05507 -0.00017 0.00034 -0.00078 -0.00044 2.05463 R29 2.05242 0.00046 0.00039 0.00136 0.00175 2.05418 A1 1.94438 -0.00019 0.00056 -0.00184 -0.00129 1.94309 A2 1.90626 0.00007 0.00011 0.00172 0.00183 1.90809 A3 1.92298 0.00016 0.00040 0.00059 0.00101 1.92399 A4 1.90571 0.00008 -0.00102 0.00166 0.00065 1.90636 A5 1.92340 -0.00010 0.00013 -0.00248 -0.00235 1.92105 A6 1.85900 -0.00002 -0.00024 0.00051 0.00026 1.85926 A7 1.94477 -0.00012 -0.00056 0.00034 -0.00027 1.94450 A8 1.90995 -0.00004 -0.00042 0.00005 -0.00036 1.90959 A9 1.92986 0.00009 0.00022 -0.00018 0.00004 1.92990 A10 1.90151 0.00002 -0.00138 0.00043 -0.00094 1.90057 A11 1.91449 0.00006 0.00210 -0.00067 0.00145 1.91593 A12 1.86117 -0.00001 0.00005 0.00003 0.00008 1.86125 A13 1.93617 0.00016 0.00312 0.00470 0.00782 1.94399 A14 1.94966 -0.00016 -0.00029 -0.00099 -0.00130 1.94837 A15 1.89482 0.00018 0.00149 -0.00026 0.00126 1.89608 A16 1.90332 0.00009 -0.00014 -0.00003 -0.00019 1.90313 A17 1.89602 -0.00021 -0.00446 -0.00138 -0.00586 1.89017 A18 1.88233 -0.00007 0.00008 -0.00227 -0.00221 1.88012 A19 1.99036 0.00016 -0.00343 0.00318 -0.00036 1.98999 A20 2.07102 0.00017 -0.00554 0.00165 -0.00410 2.06692 A21 2.22141 -0.00031 0.00888 -0.00381 0.00485 2.22627 A22 1.94649 -0.00016 -0.00204 -0.00117 -0.00320 1.94329 A23 1.87130 -0.00010 0.00238 -0.00292 -0.00053 1.87076 A24 1.93580 0.00029 0.00320 0.00271 0.00588 1.94168 A25 1.89133 0.00016 -0.00166 0.00324 0.00157 1.89290 A26 1.94418 -0.00018 -0.00022 -0.00291 -0.00311 1.94107 A27 1.87107 -0.00001 -0.00165 0.00118 -0.00049 1.87058 A28 1.94765 0.00021 0.00125 0.00080 0.00200 1.94965 A29 1.93043 -0.00025 -0.00102 -0.00113 -0.00216 1.92828 A30 1.90661 0.00014 0.00022 0.00139 0.00162 1.90823 A31 1.91148 -0.00003 -0.00225 -0.00015 -0.00237 1.90911 A32 1.90525 -0.00012 0.00204 -0.00086 0.00117 1.90642 A33 1.86020 0.00004 -0.00024 -0.00008 -0.00032 1.85988 A34 2.18982 -0.00479 -0.01546 -0.02168 -0.03714 2.15268 A35 2.07120 0.00020 -0.00924 0.00374 -0.00552 2.06568 A36 2.14084 -0.00088 0.00840 -0.00564 0.00272 2.14356 A37 2.06629 0.00070 0.00030 0.00312 0.00340 2.06969 A38 2.10291 0.00029 0.00022 0.00103 0.00125 2.10415 A39 2.07093 -0.00015 -0.00069 -0.00061 -0.00131 2.06962 A40 2.10933 -0.00014 0.00047 -0.00041 0.00006 2.10939 A41 2.10852 -0.00102 -0.00086 -0.00392 -0.00479 2.10373 A42 2.08013 0.00078 0.00099 0.00366 0.00464 2.08477 A43 2.09446 0.00023 -0.00015 0.00028 0.00013 2.09458 A44 2.07989 0.00006 0.00112 0.00105 0.00216 2.08206 A45 2.10148 -0.00006 -0.00085 -0.00058 -0.00142 2.10005 A46 2.10173 -0.00001 -0.00029 -0.00045 -0.00073 2.10099 A47 2.10293 0.00026 -0.00116 0.00170 0.00054 2.10346 A48 2.09599 -0.00009 -0.00011 -0.00025 -0.00035 2.09564 A49 2.08427 -0.00018 0.00127 -0.00145 -0.00018 2.08408 A50 2.10530 -0.00030 0.00028 -0.00289 -0.00262 2.10268 A51 2.07635 0.00029 0.00060 0.00206 0.00265 2.07899 A52 2.10081 0.00002 -0.00097 0.00117 0.00018 2.10100 D1 -0.97158 0.00003 0.00624 0.00093 0.00718 -0.96440 D2 1.13248 -0.00004 0.00386 0.00172 0.00558 1.13807 D3 -3.10562 -0.00002 0.00380 0.00168 0.00549 -3.10013 D4 1.13503 0.00006 0.00540 0.00298 0.00837 1.14341 D5 -3.04409 -0.00002 0.00302 0.00377 0.00678 -3.03731 D6 -0.99901 0.00001 0.00296 0.00373 0.00669 -0.99232 D7 -3.11191 0.00017 0.00542 0.00494 0.01035 -3.10155 D8 -1.00785 0.00009 0.00303 0.00573 0.00876 -0.99909 D9 1.03723 0.00012 0.00297 0.00569 0.00867 1.04590 D10 0.95270 0.00007 -0.00097 0.00695 0.00595 0.95866 D11 3.08531 -0.00000 -0.00370 0.00652 0.00279 3.08809 D12 -1.15566 -0.00001 -0.00446 0.00659 0.00210 -1.15356 D13 -1.15424 0.00004 -0.00080 0.00487 0.00407 -1.15017 D14 0.97837 -0.00002 -0.00353 0.00443 0.00090 0.97926 D15 3.02059 -0.00004 -0.00429 0.00450 0.00021 3.02080 D16 3.09279 0.00008 0.00001 0.00471 0.00471 3.09750 D17 -1.05779 0.00001 -0.00272 0.00427 0.00154 -1.05624 D18 0.98443 -0.00001 -0.00348 0.00434 0.00086 0.98529 D19 0.94742 -0.00020 -0.00181 -0.00996 -0.01175 0.93566 D20 3.07501 -0.00008 -0.00000 -0.00736 -0.00735 3.06766 D21 -1.13475 -0.00015 0.00086 -0.01092 -0.01006 -1.14481 D22 -1.16160 -0.00008 0.00000 -0.01052 -0.01051 -1.17210 D23 0.96600 0.00003 0.00181 -0.00792 -0.00611 0.95989 D24 3.03943 -0.00003 0.00267 -0.01148 -0.00881 3.03061 D25 3.09030 -0.00012 -0.00046 -0.01042 -0.01087 3.07942 D26 -1.06530 -0.00000 0.00135 -0.00782 -0.00648 -1.07177 D27 1.00813 -0.00007 0.00221 -0.01138 -0.00918 0.99895 D28 -0.92820 -0.00003 -0.00379 0.01153 0.00775 -0.92045 D29 2.24130 -0.00041 0.00077 -0.02438 -0.02360 2.21770 D30 -3.08265 0.00000 -0.00539 0.00966 0.00428 -3.07837 D31 0.08686 -0.00038 -0.00083 -0.02625 -0.02707 0.05978 D32 1.15324 0.00016 -0.00285 0.01317 0.01030 1.16353 D33 -1.96044 -0.00022 0.00171 -0.02274 -0.02105 -1.98150 D34 0.91350 -0.00022 0.00526 -0.00709 -0.00185 0.91165 D35 -1.15432 -0.00027 0.00695 -0.00856 -0.00162 -1.15594 D36 3.09140 -0.00036 0.00587 -0.00973 -0.00390 3.08750 D37 -2.25887 0.00021 0.00012 0.03263 0.03275 -2.22612 D38 1.95649 0.00016 0.00181 0.03116 0.03298 1.98947 D39 -0.08098 0.00007 0.00072 0.02999 0.03070 -0.05028 D40 -3.08800 0.00093 -0.01432 0.01908 0.00475 -3.08324 D41 0.08563 0.00048 -0.00898 -0.02228 -0.03125 0.05439 D42 -0.91018 -0.00017 -0.00462 -0.00443 -0.00908 -0.91927 D43 -3.05365 0.00003 -0.00260 -0.00342 -0.00603 -3.05969 D44 1.19897 0.00007 -0.00221 -0.00275 -0.00498 1.19399 D45 1.14562 -0.00028 -0.00394 -0.00667 -0.01063 1.13499 D46 -0.99785 -0.00008 -0.00192 -0.00566 -0.00758 -1.00543 D47 -3.02841 -0.00004 -0.00153 -0.00499 -0.00652 -3.03493 D48 -3.08339 -0.00029 -0.00712 -0.00492 -0.01207 -3.09546 D49 1.05633 -0.00009 -0.00510 -0.00392 -0.00902 1.04730 D50 -0.97424 -0.00005 -0.00471 -0.00325 -0.00796 -0.98220 D51 -2.18879 0.00128 0.01286 0.03323 0.04608 -2.14271 D52 1.06028 0.00093 0.01960 0.01948 0.03909 1.09937 D53 -3.07281 -0.00027 0.00089 -0.01065 -0.00987 -3.08268 D54 0.07599 -0.00030 0.00335 -0.01288 -0.00963 0.06636 D55 -0.03406 -0.00003 -0.00515 0.00195 -0.00319 -0.03725 D56 3.11474 -0.00005 -0.00269 -0.00028 -0.00295 3.11179 D57 3.04888 0.00037 -0.00508 0.01427 0.00908 3.05796 D58 -0.05195 0.00016 -0.00191 0.00483 0.00284 -0.04911 D59 0.01448 0.00004 0.00208 0.00052 0.00260 0.01708 D60 -3.08635 -0.00017 0.00525 -0.00891 -0.00364 -3.08999 D61 0.02829 -0.00000 0.00477 -0.00187 0.00287 0.03116 D62 -3.12711 -0.00001 0.00215 -0.00098 0.00117 -3.12594 D63 -3.12067 0.00003 0.00225 0.00042 0.00262 -3.11805 D64 0.00711 0.00002 -0.00036 0.00131 0.00092 0.00803 D65 -0.00205 -0.00004 -0.00117 -0.00091 -0.00207 -0.00413 D66 3.12515 0.00001 -0.00290 0.00146 -0.00142 3.12373 D67 -3.12973 -0.00003 0.00146 -0.00184 -0.00040 -3.13012 D68 -0.00252 0.00001 -0.00027 0.00054 0.00026 -0.00227 D69 -0.01765 0.00007 -0.00191 0.00344 0.00155 -0.01609 D70 3.12569 0.00006 -0.00192 0.00290 0.00098 3.12667 D71 3.13833 0.00002 -0.00017 0.00107 0.00090 3.13924 D72 -0.00152 0.00001 -0.00018 0.00052 0.00033 -0.00119 D73 0.01130 -0.00007 0.00143 -0.00327 -0.00185 0.00945 D74 3.11156 0.00015 -0.00176 0.00632 0.00453 3.11608 D75 -3.13202 -0.00006 0.00144 -0.00273 -0.00128 -3.13330 D76 -0.03176 0.00016 -0.00175 0.00686 0.00510 -0.02667 Item Value Threshold Converged? Maximum Force 0.007253 0.000450 NO RMS Force 0.000921 0.000300 NO Maximum Displacement 0.131243 0.001800 NO RMS Displacement 0.032680 0.001200 NO Predicted change in Energy=-2.989561D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060031 -0.526054 -0.018842 2 6 0 0.411319 -0.859426 1.437811 3 6 0 1.774655 -0.257714 1.840611 4 6 0 1.826262 1.229316 1.560216 5 6 0 1.450780 1.603928 0.134612 6 6 0 0.093865 0.988826 -0.269002 7 1 0 -0.105488 1.208015 -1.325288 8 1 0 -0.708261 1.471029 0.307966 9 1 0 2.230254 1.192768 -0.525966 10 1 0 1.450087 2.687787 -0.002897 11 7 0 2.164359 2.016538 2.509806 12 6 0 2.180571 3.412666 2.384322 13 6 0 3.384121 4.091897 2.640044 14 6 0 3.434923 5.482742 2.597535 15 6 0 2.282047 6.227496 2.336514 16 6 0 1.075440 5.562439 2.113002 17 6 0 1.021072 4.169316 2.130067 18 1 0 0.075816 3.654185 1.979231 19 1 0 0.167767 6.129870 1.922490 20 1 0 2.322205 7.313091 2.320533 21 1 0 4.378966 5.989170 2.783915 22 1 0 4.272528 3.508550 2.863949 23 1 0 1.994435 -0.429235 2.898127 24 1 0 2.564376 -0.748615 1.250090 25 1 0 -0.365993 -0.456447 2.102507 26 1 0 0.424733 -1.945289 1.592292 27 1 0 0.779343 -1.020171 -0.689159 28 1 0 -0.929341 -0.927513 -0.272122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535050 0.000000 3 C 2.543523 1.543694 0.000000 4 C 2.948612 2.525844 1.514115 0.000000 5 C 2.548441 2.974377 2.545789 1.521074 0.000000 6 C 1.535768 2.535749 2.971429 2.530825 1.543527 7 H 2.177427 3.489429 3.963107 3.472498 2.170260 8 H 2.164582 2.821530 3.391523 2.837316 2.170063 9 H 2.814496 3.372898 2.812856 2.125253 1.101361 10 H 3.501611 3.967039 3.489963 2.170706 1.092547 11 N 4.157767 3.534613 2.402481 1.278964 2.514157 12 C 5.077932 4.719842 3.732570 2.360445 2.977469 13 C 6.280502 5.899026 4.706228 3.433267 4.025540 14 C 7.371632 7.121112 6.023476 4.664275 5.004799 15 C 7.489692 7.384562 6.523904 5.078600 5.188136 16 C 6.530356 6.491324 5.868329 4.432297 4.441251 17 C 5.252419 5.112657 4.500030 3.101074 3.278369 18 H 4.633243 4.558331 4.267110 3.019871 3.081671 19 H 6.934096 7.010313 6.587110 5.186258 5.032571 20 H 8.487773 8.439236 7.605736 6.151126 6.175125 21 H 8.304022 8.028542 6.833434 5.538046 5.901137 22 H 6.506430 6.001834 4.633717 3.588711 4.363384 23 H 3.501428 2.196325 1.093646 2.137540 3.473661 24 H 2.816285 2.164064 1.101525 2.133823 2.831756 25 H 2.164825 1.099285 2.165747 2.818130 3.379116 26 H 2.177840 1.096878 2.175284 3.470364 3.971718 27 H 1.100403 2.164551 2.823424 3.349018 2.831135 28 H 1.097351 2.173908 3.496265 3.950028 3.498372 6 7 8 9 10 6 C 0.000000 7 H 1.097053 0.000000 8 H 1.099463 1.760690 0.000000 9 H 2.161431 2.468773 3.067204 0.000000 10 H 2.190119 2.521559 2.497118 1.765600 0.000000 11 N 3.614542 4.529223 3.660277 3.146244 2.697116 12 C 4.155656 4.883417 4.052969 3.660627 2.599590 13 C 5.377489 6.018139 5.390280 4.445219 3.563305 14 C 6.290866 6.796790 6.204994 5.441633 4.302743 15 C 6.246641 6.656148 5.973351 5.791801 4.323718 16 C 5.249321 5.672516 4.814496 5.233715 3.589013 17 C 4.090326 4.688062 3.686651 4.168510 2.632208 18 H 3.486979 4.115393 2.859033 4.120217 2.598341 19 H 5.589135 5.903167 5.007884 5.884196 4.147215 20 H 7.188013 7.513831 6.882139 6.750508 5.249034 21 H 7.258501 7.736622 7.240428 6.211099 5.219558 22 H 5.798760 6.481450 5.957583 4.585330 4.105926 23 H 3.956485 4.992744 4.198155 3.796171 4.292793 24 H 3.380794 4.193941 4.065042 2.652353 3.823672 25 H 2.815021 3.819434 2.655691 4.045897 4.197270 26 H 3.490403 4.328594 3.821570 4.194558 5.006133 27 H 2.163904 2.480403 3.068111 2.651202 3.830118 28 H 2.172398 2.519597 2.477576 3.813537 4.336421 11 12 13 14 15 11 N 0.000000 12 C 1.401849 0.000000 13 C 2.410787 1.405446 0.000000 14 C 3.692777 2.429830 1.392422 0.000000 15 C 4.216165 2.817064 2.422289 1.397109 0.000000 16 C 3.730497 2.432376 2.787521 2.410039 1.395765 17 C 2.466933 1.407695 2.418691 2.787525 2.422557 18 H 2.706549 2.156948 3.401932 3.874212 3.408377 19 H 4.609861 3.412897 3.874681 3.398349 2.156647 20 H 5.302283 3.903517 3.406735 2.159872 1.086455 21 H 4.556470 3.410423 2.147106 1.087393 2.157322 22 H 2.606893 2.148375 1.086137 2.161017 3.410699 23 H 2.482231 3.880572 4.736925 6.092358 6.686568 24 H 3.064795 4.330132 5.102402 6.434538 7.065844 25 H 3.561493 4.640522 5.919436 7.068662 7.193189 26 H 4.423144 5.693677 6.804657 8.077586 8.414148 27 H 4.623121 5.573129 6.633377 7.755150 7.996343 28 H 5.096817 5.963673 7.230569 8.268803 8.265116 16 17 18 19 20 16 C 0.000000 17 C 1.394287 0.000000 18 H 2.158373 1.087023 0.000000 19 H 1.087264 2.148252 2.478041 0.000000 20 H 2.159230 3.407718 4.307011 2.489991 0.000000 21 H 3.397869 3.874899 4.961529 4.300704 2.489529 22 H 3.873467 3.398111 4.291424 4.960517 4.309709 23 H 6.112374 4.762774 4.604322 6.878258 7.770756 24 H 6.541479 5.228976 5.109718 7.315012 8.136067 25 H 6.189089 4.829326 4.136144 6.610361 8.224333 26 H 7.553842 6.167107 5.623661 8.085990 9.478835 27 H 7.160345 5.910774 5.428154 7.636610 8.993438 28 H 7.199127 5.962574 5.202969 7.471721 9.230491 21 22 23 24 25 21 H 0.000000 22 H 2.484192 0.000000 23 H 6.847988 4.549398 0.000000 24 H 7.144445 4.862692 1.772812 0.000000 25 H 8.032741 6.149542 2.491058 3.065785 0.000000 26 H 8.944918 6.794630 2.543146 2.475318 1.761311 27 H 8.611062 6.733218 3.833311 2.649673 3.069687 28 H 9.238939 7.521505 4.341339 3.815127 2.485584 26 27 28 26 H 0.000000 27 H 2.487289 0.000000 28 H 2.519013 1.761280 0.000000 Stoichiometry C12H15N Framework group C1[X(C12H15N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.599318 0.763811 0.171365 2 6 0 3.380626 -0.443593 -0.750984 3 6 0 2.311677 -1.401035 -0.182089 4 6 0 1.022590 -0.668919 0.125817 5 6 0 1.202016 0.555380 1.010444 6 6 0 2.281485 1.503162 0.445702 7 1 0 2.444136 2.329669 1.148520 8 1 0 1.915440 1.953323 -0.488206 9 1 0 1.534083 0.197661 1.997746 10 1 0 0.254649 1.078950 1.158865 11 7 0 -0.067209 -1.121122 -0.367740 12 6 0 -1.307421 -0.487991 -0.205872 13 6 0 -2.357256 -1.216232 0.379611 14 6 0 -3.626744 -0.656706 0.498650 15 6 0 -3.887208 0.623889 0.004536 16 6 0 -2.858610 1.342066 -0.607318 17 6 0 -1.578690 0.798452 -0.708943 18 1 0 -0.785195 1.349862 -1.206871 19 1 0 -3.050745 2.334090 -1.008711 20 1 0 -4.883163 1.050593 0.084419 21 1 0 -4.422147 -1.230788 0.967891 22 1 0 -2.154475 -2.219726 0.742343 23 1 0 2.099188 -2.223289 -0.871151 24 1 0 2.693218 -1.838257 0.754192 25 1 0 3.054186 -0.093104 -1.740439 26 1 0 4.321168 -0.986651 -0.904648 27 1 0 4.027616 0.420627 1.125132 28 1 0 4.331802 1.451186 -0.270406 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0979408 0.4190785 0.3794001 Standard basis: 6-31G(d) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 424 primitive gaussians, 225 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 749.3748858632 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 225 RedAO= T EigKep= 4.62D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106810/Gau-595493.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 0.000163 0.001146 -0.001734 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -521.062987058 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0099 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 -0.000143551 -0.000083877 -0.000202798 2 6 -0.000059116 0.000527436 0.000116518 3 6 0.000852004 -0.000381422 -0.000141255 4 6 -0.001939245 -0.000581583 -0.000498887 5 6 0.001536947 0.000093551 0.000514594 6 6 -0.000402302 -0.000156782 -0.000316088 7 1 -0.000044306 0.000032231 0.000069635 8 1 0.000273175 -0.000023305 0.000037953 9 1 -0.000192234 -0.000107555 -0.000092914 10 1 -0.000009507 -0.000256274 -0.000070222 11 7 -0.001384034 -0.003479422 -0.000219301 12 6 0.000561069 0.005524384 0.000285297 13 6 0.000118567 0.000033832 -0.000728519 14 6 0.000433756 0.000065265 0.000311574 15 6 -0.000368932 0.000251256 -0.000075436 16 6 0.000204075 0.000679515 -0.000176657 17 6 0.000470699 -0.002048952 0.001199924 18 1 0.000093435 0.000166593 -0.000114464 19 1 -0.000003191 -0.000020206 0.000000984 20 1 -0.000079233 -0.000031443 -0.000073782 21 1 -0.000126937 -0.000059360 -0.000039203 22 1 0.000017365 0.000018719 0.000082421 23 1 0.000106442 0.000119977 -0.000062969 24 1 -0.000100562 -0.000396542 0.000130446 25 1 -0.000014906 -0.000097134 -0.000116728 26 1 0.000216452 0.000107003 0.000053422 27 1 -0.000074326 0.000057892 0.000118396 28 1 0.000058397 0.000046203 0.000008059 ------------------------------------------------------------------- Cartesian Forces: Max 0.005524384 RMS 0.000856178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004516458 RMS 0.000507067 Search for a local minimum. Step number 6 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -3.13D-04 DEPred=-2.99D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 2.3774D+00 3.6031D-01 Trust test= 1.05D+00 RLast= 1.20D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00505 0.00506 0.00828 0.01282 0.02191 Eigenvalues --- 0.02259 0.02764 0.02835 0.02840 0.02855 Eigenvalues --- 0.02856 0.02858 0.02859 0.02867 0.02875 Eigenvalues --- 0.03057 0.03903 0.04113 0.04304 0.04802 Eigenvalues --- 0.04837 0.04954 0.05517 0.05934 0.06109 Eigenvalues --- 0.06907 0.08077 0.08098 0.08143 0.08358 Eigenvalues --- 0.09194 0.09281 0.09545 0.12098 0.12500 Eigenvalues --- 0.15934 0.15982 0.15998 0.16008 0.16013 Eigenvalues --- 0.16245 0.16705 0.20690 0.22021 0.22199 Eigenvalues --- 0.22544 0.23843 0.26810 0.27609 0.27909 Eigenvalues --- 0.28075 0.28331 0.28845 0.31150 0.31336 Eigenvalues --- 0.31861 0.31873 0.31896 0.31909 0.31956 Eigenvalues --- 0.31987 0.32033 0.32053 0.32231 0.32395 Eigenvalues --- 0.33146 0.33205 0.33243 0.33278 0.33286 Eigenvalues --- 0.50071 0.50464 0.52708 0.56540 0.56871 Eigenvalues --- 0.57553 0.73723 0.83246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-2.11693561D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28342 -0.28342 Iteration 1 RMS(Cart)= 0.02941821 RMS(Int)= 0.00026412 Iteration 2 RMS(Cart)= 0.00044261 RMS(Int)= 0.00001433 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90082 0.00005 -0.00019 0.00112 0.00092 2.90175 R2 2.90218 -0.00010 -0.00028 0.00070 0.00042 2.90261 R3 2.07946 -0.00015 0.00014 -0.00028 -0.00014 2.07932 R4 2.07369 -0.00007 0.00005 0.00003 0.00008 2.07377 R5 2.91716 -0.00015 -0.00103 -0.00059 -0.00161 2.91555 R6 2.07735 -0.00010 0.00021 -0.00012 0.00010 2.07744 R7 2.07280 -0.00010 -0.00007 0.00001 -0.00006 2.07274 R8 2.86126 0.00016 0.00122 -0.00080 0.00041 2.86168 R9 2.06669 -0.00006 -0.00002 0.00016 0.00014 2.06683 R10 2.08158 0.00004 0.00047 0.00010 0.00057 2.08215 R11 2.87441 -0.00047 -0.00213 -0.00199 -0.00411 2.87030 R12 2.41689 0.00100 0.00205 0.00074 0.00279 2.41968 R13 2.91684 0.00022 0.00015 0.00057 0.00071 2.91756 R14 2.08127 -0.00004 -0.00011 0.00014 0.00003 2.08130 R15 2.06461 -0.00024 0.00040 -0.00068 -0.00028 2.06433 R16 2.07313 -0.00005 0.00021 0.00002 0.00022 2.07335 R17 2.07768 -0.00019 -0.00006 -0.00027 -0.00033 2.07735 R18 2.64911 0.00452 0.00464 0.00563 0.01027 2.65938 R19 2.65591 0.00019 -0.00089 -0.00036 -0.00125 2.65466 R20 2.66016 -0.00132 -0.00307 -0.00252 -0.00559 2.65457 R21 2.63130 0.00024 -0.00039 0.00014 -0.00025 2.63104 R22 2.05250 0.00002 0.00011 0.00021 0.00033 2.05283 R23 2.64015 0.00039 -0.00085 0.00057 -0.00028 2.63987 R24 2.05487 -0.00014 0.00007 -0.00027 -0.00020 2.05468 R25 2.63761 -0.00016 -0.00071 -0.00056 -0.00127 2.63634 R26 2.05310 -0.00003 0.00024 0.00003 0.00027 2.05337 R27 2.63482 0.00064 -0.00025 0.00080 0.00055 2.63537 R28 2.05463 -0.00001 -0.00013 0.00021 0.00008 2.05471 R29 2.05418 -0.00014 0.00050 -0.00038 0.00012 2.05430 A1 1.94309 -0.00013 -0.00037 0.00130 0.00091 1.94400 A2 1.90809 -0.00002 0.00052 -0.00085 -0.00033 1.90777 A3 1.92399 0.00009 0.00029 0.00006 0.00036 1.92435 A4 1.90636 0.00007 0.00018 -0.00075 -0.00055 1.90580 A5 1.92105 0.00001 -0.00067 0.00021 -0.00045 1.92060 A6 1.85926 -0.00001 0.00008 -0.00007 -0.00000 1.85926 A7 1.94450 0.00023 -0.00008 0.00074 0.00064 1.94514 A8 1.90959 -0.00015 -0.00010 -0.00016 -0.00026 1.90933 A9 1.92990 0.00007 0.00001 0.00023 0.00025 1.93015 A10 1.90057 0.00009 -0.00027 0.00105 0.00079 1.90135 A11 1.91593 -0.00029 0.00041 -0.00205 -0.00163 1.91430 A12 1.86125 0.00005 0.00002 0.00019 0.00021 1.86147 A13 1.94399 -0.00042 0.00222 -0.00510 -0.00290 1.94110 A14 1.94837 0.00019 -0.00037 0.00124 0.00086 1.94923 A15 1.89608 -0.00006 0.00036 0.00035 0.00072 1.89680 A16 1.90313 -0.00003 -0.00005 -0.00044 -0.00049 1.90264 A17 1.89017 0.00046 -0.00166 0.00418 0.00252 1.89269 A18 1.88012 -0.00012 -0.00063 0.00005 -0.00058 1.87954 A19 1.98999 0.00018 -0.00010 -0.00221 -0.00241 1.98759 A20 2.06692 -0.00059 -0.00116 -0.00218 -0.00343 2.06349 A21 2.22627 0.00041 0.00138 0.00447 0.00576 2.23203 A22 1.94329 -0.00010 -0.00091 -0.00373 -0.00464 1.93865 A23 1.87076 0.00017 -0.00015 0.00242 0.00227 1.87303 A24 1.94168 0.00007 0.00167 0.00199 0.00365 1.94534 A25 1.89290 -0.00009 0.00045 -0.00171 -0.00127 1.89163 A26 1.94107 -0.00006 -0.00088 0.00047 -0.00040 1.94067 A27 1.87058 0.00002 -0.00014 0.00071 0.00057 1.87114 A28 1.94965 -0.00002 0.00057 -0.00038 0.00015 1.94981 A29 1.92828 -0.00000 -0.00061 0.00096 0.00036 1.92863 A30 1.90823 0.00008 0.00046 0.00007 0.00054 1.90877 A31 1.90911 0.00010 -0.00067 0.00068 0.00002 1.90913 A32 1.90642 -0.00018 0.00033 -0.00184 -0.00150 1.90492 A33 1.85988 0.00002 -0.00009 0.00051 0.00041 1.86029 A34 2.15268 0.00254 -0.01053 0.00642 -0.00411 2.14858 A35 2.06568 0.00120 -0.00156 0.00318 0.00161 2.06729 A36 2.14356 -0.00149 0.00077 -0.00481 -0.00404 2.13952 A37 2.06969 0.00028 0.00096 0.00135 0.00231 2.07200 A38 2.10415 -0.00008 0.00035 -0.00088 -0.00053 2.10363 A39 2.06962 0.00007 -0.00037 0.00069 0.00032 2.06994 A40 2.10939 0.00001 0.00002 0.00021 0.00022 2.10961 A41 2.10373 -0.00013 -0.00136 0.00003 -0.00133 2.10240 A42 2.08477 0.00008 0.00132 -0.00006 0.00126 2.08603 A43 2.09458 0.00006 0.00004 0.00005 0.00009 2.09467 A44 2.08206 -0.00014 0.00061 -0.00006 0.00055 2.08260 A45 2.10005 0.00017 -0.00040 0.00064 0.00023 2.10029 A46 2.10099 -0.00002 -0.00021 -0.00057 -0.00078 2.10022 A47 2.10346 0.00004 0.00015 -0.00016 -0.00001 2.10345 A48 2.09564 -0.00000 -0.00010 0.00009 -0.00001 2.09562 A49 2.08408 -0.00004 -0.00005 0.00008 0.00002 2.08411 A50 2.10268 0.00003 -0.00074 -0.00026 -0.00101 2.10167 A51 2.07899 0.00011 0.00075 0.00100 0.00175 2.08074 A52 2.10100 -0.00013 0.00005 -0.00063 -0.00059 2.10041 D1 -0.96440 -0.00012 0.00203 0.00453 0.00657 -0.95783 D2 1.13807 0.00003 0.00158 0.00621 0.00779 1.14586 D3 -3.10013 0.00004 0.00156 0.00648 0.00803 -3.09210 D4 1.14341 -0.00013 0.00237 0.00387 0.00624 1.14965 D5 -3.03731 0.00003 0.00192 0.00555 0.00746 -3.02984 D6 -0.99232 0.00004 0.00190 0.00582 0.00771 -0.98461 D7 -3.10155 -0.00011 0.00293 0.00332 0.00626 -3.09530 D8 -0.99909 0.00005 0.00248 0.00500 0.00748 -0.99161 D9 1.04590 0.00006 0.00246 0.00527 0.00773 1.05363 D10 0.95866 -0.00015 0.00169 -0.00568 -0.00400 0.95465 D11 3.08809 -0.00004 0.00079 -0.00440 -0.00362 3.08447 D12 -1.15356 0.00003 0.00060 -0.00317 -0.00258 -1.15614 D13 -1.15017 -0.00009 0.00115 -0.00496 -0.00381 -1.15399 D14 0.97926 0.00002 0.00025 -0.00368 -0.00343 0.97584 D15 3.02080 0.00009 0.00006 -0.00246 -0.00239 3.01841 D16 3.09750 -0.00012 0.00134 -0.00456 -0.00323 3.09427 D17 -1.05624 -0.00001 0.00044 -0.00328 -0.00285 -1.05909 D18 0.98529 0.00006 0.00024 -0.00205 -0.00181 0.98348 D19 0.93566 0.00014 -0.00333 0.00456 0.00122 0.93688 D20 3.06766 -0.00007 -0.00208 0.00123 -0.00086 3.06680 D21 -1.14481 -0.00013 -0.00285 0.00226 -0.00059 -1.14540 D22 -1.17210 0.00013 -0.00298 0.00360 0.00062 -1.17148 D23 0.95989 -0.00008 -0.00173 0.00027 -0.00146 0.95843 D24 3.03061 -0.00015 -0.00250 0.00130 -0.00119 3.02942 D25 3.07942 0.00018 -0.00308 0.00392 0.00083 3.08025 D26 -1.07177 -0.00003 -0.00184 0.00059 -0.00125 -1.07302 D27 0.99895 -0.00010 -0.00260 0.00162 -0.00098 0.99797 D28 -0.92045 -0.00031 0.00220 -0.01568 -0.01347 -0.93393 D29 2.21770 0.00011 -0.00669 0.00917 0.00246 2.22016 D30 -3.07837 -0.00024 0.00121 -0.01351 -0.01228 -3.09065 D31 0.05978 0.00017 -0.00767 0.01134 0.00365 0.06343 D32 1.16353 -0.00034 0.00292 -0.01565 -0.01273 1.15081 D33 -1.98150 0.00007 -0.00597 0.00920 0.00320 -1.97829 D34 0.91165 0.00034 -0.00052 0.01584 0.01532 0.92697 D35 -1.15594 0.00040 -0.00046 0.01854 0.01809 -1.13785 D36 3.08750 0.00024 -0.00110 0.01517 0.01406 3.10156 D37 -2.22612 -0.00012 0.00928 -0.01171 -0.00245 -2.22857 D38 1.98947 -0.00006 0.00935 -0.00901 0.00033 1.98980 D39 -0.05028 -0.00022 0.00870 -0.01238 -0.00370 -0.05398 D40 -3.08324 0.00038 0.00135 -0.00604 -0.00470 -3.08795 D41 0.05439 0.00086 -0.00886 0.02258 0.01373 0.06812 D42 -0.91927 -0.00005 -0.00257 -0.00394 -0.00652 -0.92579 D43 -3.05969 -0.00010 -0.00171 -0.00538 -0.00709 -3.06678 D44 1.19399 -0.00008 -0.00141 -0.00534 -0.00675 1.18724 D45 1.13499 0.00005 -0.00301 -0.00421 -0.00723 1.12776 D46 -1.00543 -0.00000 -0.00215 -0.00565 -0.00780 -1.01323 D47 -3.03493 0.00002 -0.00185 -0.00561 -0.00746 -3.04239 D48 -3.09546 -0.00002 -0.00342 -0.00412 -0.00755 -3.10301 D49 1.04730 -0.00007 -0.00256 -0.00556 -0.00812 1.03918 D50 -0.98220 -0.00005 -0.00226 -0.00552 -0.00778 -0.98998 D51 -2.14271 0.00111 0.01306 0.03098 0.04404 -2.09867 D52 1.09937 0.00112 0.01108 0.03421 0.04529 1.14466 D53 -3.08268 0.00009 -0.00280 0.00291 0.00012 -3.08257 D54 0.06636 0.00002 -0.00273 0.00107 -0.00165 0.06470 D55 -0.03725 -0.00002 -0.00091 -0.00054 -0.00145 -0.03871 D56 3.11179 -0.00009 -0.00084 -0.00238 -0.00322 3.10857 D57 3.05796 0.00015 0.00257 -0.00029 0.00229 3.06026 D58 -0.04911 -0.00001 0.00081 -0.00408 -0.00327 -0.05238 D59 0.01708 0.00010 0.00074 0.00284 0.00358 0.02066 D60 -3.08999 -0.00006 -0.00103 -0.00095 -0.00199 -3.09198 D61 0.03116 -0.00007 0.00081 -0.00201 -0.00120 0.02996 D62 -3.12594 -0.00001 0.00033 -0.00012 0.00021 -3.12573 D63 -3.11805 0.00000 0.00074 -0.00013 0.00061 -3.11744 D64 0.00803 0.00006 0.00026 0.00176 0.00202 0.01005 D65 -0.00413 0.00007 -0.00059 0.00223 0.00164 -0.00249 D66 3.12373 0.00008 -0.00040 0.00233 0.00192 3.12566 D67 -3.13012 0.00001 -0.00011 0.00033 0.00021 -3.12991 D68 -0.00227 0.00002 0.00007 0.00043 0.00050 -0.00177 D69 -0.01609 0.00002 0.00044 0.00007 0.00051 -0.01559 D70 3.12667 0.00000 0.00028 -0.00040 -0.00012 3.12654 D71 3.13924 0.00001 0.00026 -0.00004 0.00022 3.13945 D72 -0.00119 -0.00001 0.00009 -0.00051 -0.00042 -0.00160 D73 0.00945 -0.00010 -0.00052 -0.00261 -0.00313 0.00631 D74 3.11608 0.00007 0.00128 0.00126 0.00254 3.11863 D75 -3.13330 -0.00008 -0.00036 -0.00215 -0.00251 -3.13581 D76 -0.02667 0.00008 0.00144 0.00173 0.00317 -0.02350 Item Value Threshold Converged? Maximum Force 0.004516 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.148083 0.001800 NO RMS Displacement 0.029398 0.001200 NO Predicted change in Energy=-1.065346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068457 -0.524899 -0.028211 2 6 0 0.402792 -0.856533 1.433335 3 6 0 1.761691 -0.257237 1.851185 4 6 0 1.814818 1.229685 1.569321 5 6 0 1.472408 1.596382 0.135676 6 6 0 0.116552 0.988864 -0.284105 7 1 0 -0.067068 1.205472 -1.343893 8 1 0 -0.688751 1.479766 0.280635 9 1 0 2.258024 1.170612 -0.508189 10 1 0 1.483436 2.678478 -0.013593 11 7 0 2.145291 2.015764 2.524517 12 6 0 2.166685 3.416855 2.394409 13 6 0 3.380743 4.090333 2.608673 14 6 0 3.436352 5.480673 2.560378 15 6 0 2.278285 6.228244 2.333404 16 6 0 1.063055 5.567457 2.152140 17 6 0 1.003693 4.174380 2.177865 18 1 0 0.052006 3.662925 2.057593 19 1 0 0.151883 6.137780 1.988634 20 1 0 2.321393 7.313752 2.310813 21 1 0 4.387566 5.984459 2.713957 22 1 0 4.273060 3.503345 2.806871 23 1 0 1.969055 -0.426514 2.911643 24 1 0 2.558199 -0.750610 1.271372 25 1 0 -0.382082 -0.452042 2.088238 26 1 0 0.414073 -1.942123 1.589679 27 1 0 0.790676 -1.026707 -0.689504 28 1 0 -0.921422 -0.919397 -0.290480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535538 0.000000 3 C 2.543780 1.542842 0.000000 4 C 2.946261 2.522820 1.514334 0.000000 5 C 2.549072 2.974020 2.542157 1.518898 0.000000 6 C 1.535992 2.537129 2.969632 2.525330 1.543904 7 H 2.177973 3.490792 3.961363 3.468270 2.170695 8 H 2.165048 2.824620 3.389466 2.826856 2.169153 9 H 2.810577 3.364628 2.802097 2.125081 1.101378 10 H 3.501999 3.969596 3.489017 2.171273 1.092398 11 N 4.157478 3.532290 2.401470 1.280442 2.516986 12 C 5.080263 4.721952 3.736049 2.363957 2.982955 13 C 6.262967 5.892461 4.700690 3.422817 3.997155 14 C 7.355977 7.115679 6.019223 4.656442 4.982366 15 C 7.487690 7.383878 6.523868 5.077815 5.189758 16 C 6.546751 6.497713 5.874157 4.440843 4.472486 17 C 5.274908 5.121083 4.507827 3.114398 3.322093 18 H 4.678538 4.575833 4.281739 3.044104 3.159416 19 H 6.961747 7.020807 6.595955 5.199094 5.079522 20 H 8.484763 8.438279 7.605550 6.149983 6.175784 21 H 8.279246 8.019825 6.826299 5.526037 5.865228 22 H 6.476351 5.989501 4.621936 3.569876 4.314562 23 H 3.502099 2.196245 1.093721 2.137432 3.470556 24 H 2.817566 2.164078 1.101828 2.136108 2.824380 25 H 2.165098 1.099335 2.165619 2.814934 3.383441 26 H 2.178427 1.096848 2.173316 3.467401 3.969284 27 H 1.100327 2.164684 2.826669 3.352978 2.833069 28 H 1.097394 2.174634 3.496323 3.945177 3.498739 6 7 8 9 10 6 C 0.000000 7 H 1.097172 0.000000 8 H 1.099286 1.760914 0.000000 9 H 2.160822 2.470965 3.066155 0.000000 10 H 2.190055 2.518631 2.498375 1.765863 0.000000 11 N 3.613677 4.529426 3.654326 3.150285 2.705410 12 C 4.156034 4.884134 4.046464 3.671379 2.609694 13 C 5.351842 5.986033 5.366154 4.415891 3.531202 14 C 6.268054 6.767172 6.182310 5.420441 4.276857 15 C 6.243039 6.652174 5.963657 5.801267 4.329090 16 C 5.272065 5.703186 4.824995 5.276130 3.635013 17 C 4.122599 4.729029 3.704699 4.220291 2.696361 18 H 3.555041 4.198018 2.910754 4.202544 2.703320 19 H 5.628315 5.956622 5.032000 5.944974 4.212923 20 H 7.183253 7.508175 6.871534 6.759360 5.252695 21 H 7.223981 7.690814 7.209876 6.171733 5.177162 22 H 5.757891 6.430067 5.924214 4.526769 4.051842 23 H 3.955739 4.991869 4.197624 3.785441 4.293460 24 H 3.377413 4.190214 4.061875 2.635913 3.816398 25 H 2.820081 3.824409 2.663336 4.042846 4.206899 26 H 3.491457 4.329514 3.826114 4.182144 5.006393 27 H 2.163636 2.479228 3.067944 2.648434 3.829513 28 H 2.172301 2.520847 2.477154 3.811091 4.336439 11 12 13 14 15 11 N 0.000000 12 C 1.407282 0.000000 13 C 2.416043 1.404784 0.000000 14 C 3.697799 2.428774 1.392289 0.000000 15 C 4.218910 2.814264 2.421125 1.396960 0.000000 16 C 3.731545 2.429359 2.786035 2.409715 1.395092 17 C 2.466382 1.404737 2.417235 2.787570 2.422217 18 H 2.704256 2.155426 3.401008 3.874376 3.407822 19 H 4.609975 3.409914 3.873244 3.398002 2.156069 20 H 5.305220 3.900862 3.406078 2.159999 1.086599 21 H 4.562261 3.409841 2.147670 1.087288 2.157155 22 H 2.611517 2.148120 1.086309 2.161172 3.410039 23 H 2.479042 3.883050 4.742000 6.096819 6.686986 24 H 3.064912 4.333850 5.089173 6.423517 7.064748 25 H 3.559216 4.643093 5.921391 7.071100 7.194711 26 H 4.419944 5.695426 6.799265 8.073061 8.413281 27 H 4.628341 5.581144 6.615929 7.739982 7.999079 28 H 5.093536 5.962224 7.211872 8.250968 8.259035 16 17 18 19 20 16 C 0.000000 17 C 1.394579 0.000000 18 H 2.158333 1.087087 0.000000 19 H 1.087307 2.148565 2.477830 0.000000 20 H 2.158272 3.407296 4.306132 2.488670 0.000000 21 H 3.397338 3.874840 4.961594 4.300071 2.489702 22 H 3.872126 3.396277 4.290009 4.959219 4.309788 23 H 6.109449 4.758002 4.596519 6.873429 7.771541 24 H 6.552036 5.243448 5.135994 7.331763 8.134522 25 H 6.190870 4.830339 4.137913 6.612170 8.225926 26 H 7.558527 6.172942 5.636186 8.093995 9.477823 27 H 7.185550 5.942936 5.484963 7.675309 8.994901 28 H 7.209980 5.978742 5.240103 7.493337 9.223194 21 22 23 24 25 21 H 0.000000 22 H 2.485491 0.000000 23 H 6.854841 4.556667 0.000000 24 H 7.126625 4.836800 1.772742 0.000000 25 H 8.035522 6.150762 2.491284 3.066214 0.000000 26 H 8.937748 6.784280 2.542170 2.473520 1.761467 27 H 8.583566 6.698732 3.836283 2.654318 3.069438 28 H 9.212775 7.492454 4.341818 3.817805 2.483467 26 27 28 26 H 0.000000 27 H 2.484852 0.000000 28 H 2.522798 1.761253 0.000000 Stoichiometry C12H15N Framework group C1[X(C12H15N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.597147 0.769546 0.184332 2 6 0 3.381692 -0.425007 -0.756146 3 6 0 2.314875 -1.392905 -0.203481 4 6 0 1.024743 -0.664959 0.110938 5 6 0 1.202620 0.534149 1.026115 6 6 0 2.276586 1.497570 0.476518 7 1 0 2.437224 2.311608 1.194379 8 1 0 1.904671 1.962791 -0.447428 9 1 0 1.543666 0.154050 2.001946 10 1 0 0.255868 1.052565 1.194161 11 7 0 -0.063135 -1.115964 -0.391702 12 6 0 -1.309196 -0.485197 -0.218767 13 6 0 -2.342530 -1.204426 0.404410 14 6 0 -3.612343 -0.648500 0.534750 15 6 0 -3.887132 0.619034 0.015763 16 6 0 -2.874484 1.325835 -0.633280 17 6 0 -1.594596 0.784123 -0.748540 18 1 0 -0.813271 1.327975 -1.273435 19 1 0 -3.078726 2.307385 -1.054090 20 1 0 -4.882783 1.044837 0.105579 21 1 0 -4.396090 -1.213789 1.033132 22 1 0 -2.127487 -2.198622 0.785721 23 1 0 2.103902 -2.205060 -0.904994 24 1 0 2.695959 -1.844364 0.726564 25 1 0 3.056656 -0.060327 -1.740980 26 1 0 4.323020 -0.964890 -0.915842 27 1 0 4.031194 0.413770 1.130771 28 1 0 4.323853 1.468247 -0.249244 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0914938 0.4180153 0.3804159 Standard basis: 6-31G(d) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 424 primitive gaussians, 225 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 749.1541913339 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 225 RedAO= T EigKep= 4.61D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106810/Gau-595493.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.001608 -0.000447 -0.000977 Ang= -0.22 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -521.063101543 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0099 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 0.000027448 -0.000045510 -0.000179622 2 6 -0.000392292 0.000111591 0.000012179 3 6 0.000546366 -0.000176088 0.000088079 4 6 0.001681351 -0.000277655 0.001541153 5 6 0.000158103 0.000454561 0.000228650 6 6 -0.000470345 -0.000044183 -0.000505819 7 1 -0.000088436 -0.000064532 0.000143411 8 1 0.000163304 -0.000008199 0.000005201 9 1 -0.000051391 0.000019285 0.000193246 10 1 -0.000086225 0.000156274 0.000270574 11 7 -0.002758802 -0.001299879 -0.001967801 12 6 0.001650594 0.001143319 0.000469194 13 6 0.000698782 -0.000089573 -0.000492165 14 6 0.000357730 -0.000024897 0.000300360 15 6 -0.000274751 0.000863829 -0.000036393 16 6 -0.000187784 0.000573200 -0.000148479 17 6 -0.000931824 -0.001162955 0.000304487 18 1 0.000192480 0.000005810 -0.000157076 19 1 0.000023448 -0.000048849 -0.000013224 20 1 -0.000020711 -0.000107240 -0.000047842 21 1 -0.000049105 -0.000102740 -0.000013379 22 1 -0.000002795 0.000117511 -0.000045973 23 1 -0.000040179 0.000068845 -0.000107906 24 1 -0.000257498 -0.000066304 0.000138849 25 1 0.000075783 -0.000083039 -0.000095282 26 1 -0.000036930 0.000039398 -0.000033502 27 1 -0.000039086 0.000034336 0.000091646 28 1 0.000112763 0.000013686 0.000057433 ------------------------------------------------------------------- Cartesian Forces: Max 0.002758802 RMS 0.000587157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001796070 RMS 0.000324031 Search for a local minimum. Step number 7 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.14D-04 DEPred=-1.07D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 8.37D-02 DXNew= 2.3774D+00 2.5106D-01 Trust test= 1.07D+00 RLast= 8.37D-02 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00505 0.00516 0.00824 0.01381 0.01639 Eigenvalues --- 0.02200 0.02811 0.02835 0.02850 0.02856 Eigenvalues --- 0.02858 0.02858 0.02860 0.02870 0.02873 Eigenvalues --- 0.03114 0.03900 0.04115 0.04295 0.04644 Eigenvalues --- 0.04804 0.04964 0.05534 0.05939 0.06186 Eigenvalues --- 0.06919 0.08090 0.08108 0.08144 0.08350 Eigenvalues --- 0.09217 0.09253 0.09556 0.12094 0.12491 Eigenvalues --- 0.15959 0.15998 0.16003 0.16008 0.16024 Eigenvalues --- 0.16223 0.16685 0.21699 0.22060 0.22252 Eigenvalues --- 0.22506 0.23887 0.26098 0.27547 0.27889 Eigenvalues --- 0.28109 0.28810 0.30441 0.31105 0.31358 Eigenvalues --- 0.31862 0.31886 0.31899 0.31916 0.31947 Eigenvalues --- 0.31983 0.32028 0.32085 0.32166 0.32798 Eigenvalues --- 0.33197 0.33223 0.33233 0.33279 0.33420 Eigenvalues --- 0.49832 0.50487 0.54876 0.56521 0.56942 Eigenvalues --- 0.58404 0.68826 0.87819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-7.78146124D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11676 0.13154 -0.24830 Iteration 1 RMS(Cart)= 0.01583582 RMS(Int)= 0.00006759 Iteration 2 RMS(Cart)= 0.00011999 RMS(Int)= 0.00000437 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90175 0.00014 -0.00006 0.00015 0.00009 2.90183 R2 2.90261 0.00001 -0.00019 -0.00008 -0.00027 2.90233 R3 2.07932 -0.00010 0.00010 -0.00037 -0.00026 2.07905 R4 2.07377 -0.00012 0.00006 -0.00031 -0.00025 2.07352 R5 2.91555 0.00038 -0.00109 0.00139 0.00031 2.91585 R6 2.07744 -0.00014 0.00020 -0.00050 -0.00030 2.07714 R7 2.07274 -0.00004 -0.00006 -0.00006 -0.00012 2.07262 R8 2.86168 0.00008 0.00111 -0.00038 0.00074 2.86241 R9 2.06683 -0.00012 0.00000 -0.00028 -0.00027 2.06656 R10 2.08215 -0.00023 0.00048 -0.00084 -0.00035 2.08180 R11 2.87030 -0.00024 -0.00235 0.00094 -0.00141 2.86889 R12 2.41968 -0.00180 0.00212 -0.00281 -0.00069 2.41900 R13 2.91756 0.00035 0.00021 0.00113 0.00134 2.91889 R14 2.08130 -0.00016 -0.00009 -0.00027 -0.00036 2.08094 R15 2.06433 0.00012 0.00032 -0.00014 0.00017 2.06451 R16 2.07335 -0.00014 0.00021 -0.00047 -0.00026 2.07309 R17 2.07735 -0.00012 -0.00009 -0.00027 -0.00036 2.07699 R18 2.65938 0.00117 0.00526 -0.00049 0.00478 2.66416 R19 2.65466 0.00053 -0.00092 0.00106 0.00014 2.65479 R20 2.65457 0.00028 -0.00334 0.00179 -0.00155 2.65301 R21 2.63104 0.00041 -0.00037 0.00080 0.00042 2.63147 R22 2.05283 -0.00007 0.00014 -0.00022 -0.00009 2.05274 R23 2.63987 0.00079 -0.00078 0.00169 0.00091 2.64078 R24 2.05468 -0.00009 0.00004 -0.00030 -0.00026 2.05441 R25 2.63634 0.00034 -0.00077 0.00079 0.00002 2.63636 R26 2.05337 -0.00011 0.00025 -0.00041 -0.00017 2.05321 R27 2.63537 0.00073 -0.00015 0.00126 0.00111 2.63648 R28 2.05471 -0.00004 -0.00010 -0.00001 -0.00011 2.05460 R29 2.05430 -0.00015 0.00045 -0.00074 -0.00029 2.05400 A1 1.94400 -0.00007 -0.00021 -0.00022 -0.00044 1.94356 A2 1.90777 0.00001 0.00042 -0.00029 0.00012 1.90789 A3 1.92435 -0.00001 0.00029 -0.00049 -0.00020 1.92416 A4 1.90580 0.00011 0.00010 0.00029 0.00039 1.90619 A5 1.92060 -0.00003 -0.00064 0.00055 -0.00008 1.92052 A6 1.85926 -0.00000 0.00007 0.00019 0.00025 1.85952 A7 1.94514 0.00014 0.00001 0.00015 0.00014 1.94529 A8 1.90933 -0.00010 -0.00012 0.00008 -0.00003 1.90930 A9 1.93015 -0.00001 0.00004 -0.00041 -0.00037 1.92978 A10 1.90135 0.00006 -0.00014 0.00078 0.00064 1.90199 A11 1.91430 -0.00010 0.00017 -0.00048 -0.00031 1.91399 A12 1.86147 0.00001 0.00004 -0.00011 -0.00007 1.86139 A13 1.94110 -0.00026 0.00160 -0.00256 -0.00096 1.94014 A14 1.94923 0.00013 -0.00022 0.00047 0.00025 1.94949 A15 1.89680 -0.00010 0.00040 -0.00077 -0.00037 1.89643 A16 1.90264 0.00007 -0.00010 -0.00039 -0.00050 1.90215 A17 1.89269 0.00018 -0.00116 0.00286 0.00170 1.89439 A18 1.87954 -0.00002 -0.00062 0.00057 -0.00005 1.87949 A19 1.98759 0.00024 -0.00037 0.00219 0.00181 1.98940 A20 2.06349 0.00114 -0.00142 0.00275 0.00131 2.06481 A21 2.23203 -0.00138 0.00188 -0.00492 -0.00306 2.22897 A22 1.93865 0.00010 -0.00134 0.00154 0.00019 1.93884 A23 1.87303 -0.00013 0.00013 0.00014 0.00027 1.87330 A24 1.94534 -0.00012 0.00189 -0.00283 -0.00094 1.94439 A25 1.89163 0.00006 0.00024 0.00007 0.00031 1.89194 A26 1.94067 0.00000 -0.00082 0.00006 -0.00075 1.93992 A27 1.87114 0.00009 -0.00006 0.00109 0.00103 1.87217 A28 1.94981 -0.00006 0.00052 -0.00081 -0.00030 1.94950 A29 1.92863 0.00004 -0.00049 0.00088 0.00038 1.92902 A30 1.90877 -0.00001 0.00047 -0.00055 -0.00008 1.90869 A31 1.90913 0.00012 -0.00059 0.00170 0.00112 1.91025 A32 1.90492 -0.00007 0.00012 -0.00140 -0.00129 1.90363 A33 1.86029 -0.00001 -0.00003 0.00019 0.00016 1.86045 A34 2.14858 0.00032 -0.00970 0.00766 -0.00204 2.14653 A35 2.06729 0.00141 -0.00118 0.00549 0.00431 2.07160 A36 2.13952 -0.00164 0.00020 -0.00598 -0.00578 2.13374 A37 2.07200 0.00024 0.00111 0.00052 0.00164 2.07364 A38 2.10363 -0.00026 0.00025 -0.00134 -0.00109 2.10254 A39 2.06994 0.00023 -0.00029 0.00130 0.00101 2.07095 A40 2.10961 0.00003 0.00004 0.00005 0.00009 2.10969 A41 2.10240 0.00019 -0.00134 0.00156 0.00022 2.10262 A42 2.08603 -0.00016 0.00130 -0.00150 -0.00020 2.08583 A43 2.09467 -0.00002 0.00004 -0.00004 0.00001 2.09468 A44 2.08260 -0.00011 0.00060 -0.00063 -0.00004 2.08257 A45 2.10029 0.00008 -0.00033 0.00058 0.00026 2.10055 A46 2.10022 0.00003 -0.00027 0.00007 -0.00021 2.10001 A47 2.10345 -0.00000 0.00013 -0.00019 -0.00006 2.10339 A48 2.09562 0.00003 -0.00009 0.00023 0.00014 2.09577 A49 2.08411 -0.00003 -0.00004 -0.00004 -0.00008 2.08403 A50 2.10167 -0.00005 -0.00077 0.00020 -0.00057 2.10110 A51 2.08074 -0.00004 0.00086 -0.00046 0.00040 2.08114 A52 2.10041 0.00010 -0.00002 0.00031 0.00028 2.10069 D1 -0.95783 -0.00017 0.00255 -0.00492 -0.00238 -0.96021 D2 1.14586 -0.00007 0.00230 -0.00380 -0.00150 1.14435 D3 -3.09210 -0.00013 0.00230 -0.00413 -0.00183 -3.09392 D4 1.14965 -0.00007 0.00281 -0.00490 -0.00210 1.14756 D5 -3.02984 0.00002 0.00256 -0.00378 -0.00122 -3.03107 D6 -0.98461 -0.00003 0.00256 -0.00411 -0.00154 -0.98616 D7 -3.09530 -0.00008 0.00330 -0.00513 -0.00183 -3.09712 D8 -0.99161 0.00002 0.00305 -0.00400 -0.00095 -0.99256 D9 1.05363 -0.00004 0.00305 -0.00433 -0.00128 1.05235 D10 0.95465 -0.00004 0.00101 0.00012 0.00112 0.95577 D11 3.08447 0.00010 0.00027 0.00235 0.00261 3.08709 D12 -1.15614 0.00010 0.00022 0.00277 0.00299 -1.15315 D13 -1.15399 -0.00008 0.00056 0.00043 0.00099 -1.15299 D14 0.97584 0.00006 -0.00018 0.00266 0.00249 0.97832 D15 3.01841 0.00006 -0.00023 0.00309 0.00286 3.02127 D16 3.09427 -0.00013 0.00079 -0.00028 0.00051 3.09478 D17 -1.05909 0.00001 0.00005 0.00195 0.00200 -1.05709 D18 0.98348 0.00002 0.00000 0.00237 0.00238 0.98586 D19 0.93688 -0.00005 -0.00278 0.00279 0.00001 0.93690 D20 3.06680 -0.00004 -0.00193 0.00080 -0.00113 3.06567 D21 -1.14540 -0.00005 -0.00257 0.00130 -0.00127 -1.14667 D22 -1.17148 -0.00005 -0.00254 0.00207 -0.00046 -1.17195 D23 0.95843 -0.00004 -0.00169 0.00008 -0.00160 0.95683 D24 3.02942 -0.00005 -0.00233 0.00058 -0.00174 3.02768 D25 3.08025 -0.00004 -0.00260 0.00203 -0.00057 3.07968 D26 -1.07302 -0.00004 -0.00175 0.00004 -0.00171 -1.07473 D27 0.99797 -0.00005 -0.00239 0.00055 -0.00185 0.99612 D28 -0.93393 0.00016 0.00035 0.00141 0.00176 -0.93217 D29 2.22016 0.00001 -0.00557 -0.00001 -0.00557 2.21458 D30 -3.09065 0.00012 -0.00037 0.00280 0.00242 -3.08823 D31 0.06343 -0.00003 -0.00630 0.00138 -0.00491 0.05853 D32 1.15081 -0.00000 0.00107 0.00074 0.00180 1.15261 D33 -1.97829 -0.00015 -0.00485 -0.00068 -0.00553 -1.98382 D34 0.92697 -0.00007 0.00133 -0.00346 -0.00214 0.92483 D35 -1.13785 -0.00012 0.00171 -0.00449 -0.00279 -1.14064 D36 3.10156 -0.00009 0.00067 -0.00433 -0.00367 3.09789 D37 -2.22857 0.00011 0.00785 -0.00179 0.00607 -2.22250 D38 1.98980 0.00006 0.00823 -0.00282 0.00542 1.99521 D39 -0.05398 0.00010 0.00719 -0.00266 0.00454 -0.04945 D40 -3.08795 -0.00000 0.00063 0.00358 0.00422 -3.08373 D41 0.06812 -0.00019 -0.00616 0.00186 -0.00430 0.06382 D42 -0.92579 0.00012 -0.00302 0.00418 0.00116 -0.92463 D43 -3.06678 0.00002 -0.00233 0.00242 0.00009 -3.06668 D44 1.18724 0.00001 -0.00202 0.00203 -0.00000 1.18724 D45 1.12776 0.00005 -0.00348 0.00527 0.00179 1.12955 D46 -1.01323 -0.00004 -0.00279 0.00352 0.00072 -1.01251 D47 -3.04239 -0.00006 -0.00249 0.00312 0.00063 -3.04176 D48 -3.10301 0.00021 -0.00388 0.00668 0.00280 -3.10021 D49 1.03918 0.00011 -0.00319 0.00492 0.00173 1.04092 D50 -0.98998 0.00010 -0.00289 0.00452 0.00164 -0.98834 D51 -2.09867 0.00049 0.01658 0.01007 0.02664 -2.07202 D52 1.14466 0.00037 0.01499 0.00957 0.02457 1.16922 D53 -3.08257 0.00013 -0.00244 0.00377 0.00132 -3.08125 D54 0.06470 0.00004 -0.00258 0.00175 -0.00084 0.06387 D55 -0.03871 0.00013 -0.00096 0.00384 0.00288 -0.03583 D56 3.10857 0.00004 -0.00111 0.00183 0.00072 3.10929 D57 3.06026 0.00013 0.00252 -0.00057 0.00195 3.06221 D58 -0.05238 0.00002 0.00032 -0.00267 -0.00236 -0.05474 D59 0.02066 -0.00005 0.00106 -0.00134 -0.00028 0.02038 D60 -3.09198 -0.00017 -0.00114 -0.00345 -0.00459 -3.09656 D61 0.02996 -0.00011 0.00057 -0.00381 -0.00324 0.02672 D62 -3.12573 -0.00005 0.00032 -0.00141 -0.00110 -3.12683 D63 -3.11744 -0.00003 0.00072 -0.00175 -0.00103 -3.11848 D64 0.01005 0.00004 0.00046 0.00065 0.00112 0.01117 D65 -0.00249 0.00001 -0.00032 0.00124 0.00092 -0.00157 D66 3.12566 0.00007 -0.00013 0.00255 0.00242 3.12808 D67 -3.12991 -0.00005 -0.00007 -0.00117 -0.00124 -3.13115 D68 -0.00177 0.00001 0.00012 0.00014 0.00026 -0.00150 D69 -0.01559 0.00005 0.00044 0.00123 0.00167 -0.01391 D70 3.12654 0.00006 0.00023 0.00113 0.00136 3.12790 D71 3.13945 -0.00000 0.00025 -0.00009 0.00016 3.13962 D72 -0.00160 0.00000 0.00003 -0.00019 -0.00015 -0.00175 D73 0.00631 -0.00003 -0.00083 -0.00115 -0.00198 0.00434 D74 3.11863 0.00009 0.00142 0.00096 0.00238 3.12101 D75 -3.13581 -0.00004 -0.00061 -0.00105 -0.00166 -3.13747 D76 -0.02350 0.00008 0.00164 0.00106 0.00269 -0.02081 Item Value Threshold Converged? Maximum Force 0.001796 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.073950 0.001800 NO RMS Displacement 0.015823 0.001200 NO Predicted change in Energy=-3.798374D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072885 -0.517906 -0.033288 2 6 0 0.394919 -0.851809 1.430550 3 6 0 1.755058 -0.261757 1.858009 4 6 0 1.818952 1.225130 1.576101 5 6 0 1.486696 1.596155 0.141968 6 6 0 0.129854 0.995718 -0.287314 7 1 0 -0.047463 1.214736 -1.347537 8 1 0 -0.675339 1.489972 0.274276 9 1 0 2.274096 1.168760 -0.498302 10 1 0 1.502400 2.678780 -0.003666 11 7 0 2.141280 2.011149 2.533639 12 6 0 2.165116 3.414395 2.399857 13 6 0 3.382181 4.089599 2.590839 14 6 0 3.433923 5.480166 2.538559 15 6 0 2.270678 6.225140 2.327090 16 6 0 1.054090 5.561491 2.166502 17 6 0 0.997611 4.167854 2.199334 18 1 0 0.045759 3.653944 2.093057 19 1 0 0.139559 6.129382 2.014039 20 1 0 2.311303 7.310531 2.299149 21 1 0 4.386485 5.986082 2.674824 22 1 0 4.278756 3.504967 2.776106 23 1 0 1.953545 -0.431366 2.919962 24 1 0 2.551909 -0.761575 1.284578 25 1 0 -0.392048 -0.442828 2.079863 26 1 0 0.398232 -1.937459 1.586395 27 1 0 0.797373 -1.022745 -0.689541 28 1 0 -0.916936 -0.907343 -0.302685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535584 0.000000 3 C 2.544076 1.543004 0.000000 4 C 2.945685 2.522445 1.514723 0.000000 5 C 2.549280 2.974045 2.543354 1.518153 0.000000 6 C 1.535850 2.536665 2.970680 2.525469 1.544612 7 H 2.178023 3.490569 3.962908 3.468613 2.172038 8 H 2.164720 2.822474 3.388746 2.826018 2.168681 9 H 2.811835 3.366671 2.804992 2.124495 1.101186 10 H 3.501884 3.968443 3.489473 2.170015 1.092489 11 N 4.154936 3.530313 2.402445 1.280079 2.514118 12 C 5.075492 4.719497 3.738427 2.364590 2.977300 13 C 6.250327 5.889611 4.703070 3.417391 3.975814 14 C 7.340834 7.110354 6.020914 4.651859 4.961944 15 C 7.474647 7.376005 6.524241 5.076233 5.178502 16 C 6.539183 6.488956 5.873393 4.442704 4.473229 17 C 5.272198 5.113832 4.506848 3.118116 3.329504 18 H 4.682565 4.567563 4.278979 3.051327 3.180809 19 H 6.955749 7.010185 6.594000 5.202292 5.086215 20 H 8.469664 8.429163 7.605495 6.147952 6.163400 21 H 8.260925 8.014834 6.828402 5.519609 5.839143 22 H 6.462628 5.989675 4.626031 3.562066 4.286940 23 H 3.502293 2.196459 1.093575 2.137301 3.470740 24 H 2.818103 2.163805 1.101641 2.137571 2.828272 25 H 2.164995 1.099177 2.166119 2.815028 3.382686 26 H 2.178154 1.096784 2.173184 3.467062 3.969578 27 H 1.100188 2.164710 2.826000 3.351074 2.832880 28 H 1.097261 2.174431 3.496417 3.944916 3.498952 6 7 8 9 10 6 C 0.000000 7 H 1.097034 0.000000 8 H 1.099093 1.760756 0.000000 9 H 2.161535 2.472438 3.065815 0.000000 10 H 2.190214 2.520217 2.496610 1.766448 0.000000 11 N 3.610361 4.526412 3.648245 3.149591 2.700336 12 C 4.148876 4.876164 4.036048 3.667980 2.599470 13 C 5.332307 5.961385 5.346774 4.393398 3.500777 14 C 6.246015 6.739116 6.159112 5.399624 4.247523 15 C 6.226161 6.631803 5.942632 5.792221 4.312695 16 C 5.265141 5.697033 4.811311 5.280690 3.636019 17 C 4.122968 4.732165 3.698062 4.230983 2.706540 18 H 3.569230 4.218545 2.917314 4.225727 2.732947 19 H 5.625907 5.957258 5.021450 5.956163 4.223165 20 H 7.164173 7.484706 6.848288 6.748960 5.235494 21 H 7.197006 7.655392 7.183293 6.143085 5.141060 22 H 5.735352 6.400451 5.904441 4.494249 4.014707 23 H 3.955886 4.992517 4.195501 3.787833 4.292334 24 H 3.380129 4.194111 4.062672 2.642354 3.820613 25 H 2.818745 3.822738 2.660097 4.043820 4.204101 26 H 3.490893 4.329311 3.823806 4.184904 5.005711 27 H 2.163692 2.480529 3.067829 2.649524 3.829984 28 H 2.172014 2.520103 2.477574 3.811976 4.336228 11 12 13 14 15 11 N 0.000000 12 C 1.409811 0.000000 13 C 2.421376 1.404857 0.000000 14 C 3.702030 2.428275 1.392511 0.000000 15 C 4.221033 2.813667 2.421887 1.397442 0.000000 16 C 3.731180 2.428756 2.786851 2.410113 1.395100 17 C 2.463963 1.403915 2.417762 2.787983 2.422693 18 H 2.698907 2.154805 3.401367 3.874689 3.408238 19 H 4.608331 3.409236 3.874018 3.398446 2.156117 20 H 5.307292 3.900178 3.406798 2.160516 1.086511 21 H 4.567381 3.409349 2.147633 1.087149 2.157477 22 H 2.618986 2.148777 1.086262 2.161385 3.410767 23 H 2.479994 3.886535 4.752730 6.105997 6.690376 24 H 3.068676 4.339607 5.092107 6.427266 7.069661 25 H 3.556075 4.638929 5.920203 7.066139 7.184221 26 H 4.418935 5.694378 6.799874 8.071133 8.407300 27 H 4.625958 5.577034 6.601378 7.723981 7.987648 28 H 5.090679 5.956526 7.198911 8.234252 8.243113 16 17 18 19 20 16 C 0.000000 17 C 1.395168 0.000000 18 H 2.158903 1.086932 0.000000 19 H 1.087250 2.148996 2.478475 0.000000 20 H 2.158082 3.407663 4.306483 2.488548 0.000000 21 H 3.397576 3.875114 4.961776 4.300413 2.490317 22 H 3.872904 3.396763 4.290340 4.959966 4.310531 23 H 6.106641 4.752467 4.584013 6.866925 7.774984 24 H 6.557623 5.248990 5.141132 7.337359 8.139174 25 H 6.176624 4.817035 4.120121 6.594004 8.214060 26 H 7.549896 6.165208 5.625364 8.082309 9.470648 27 H 7.181577 5.943737 5.493559 7.674307 8.981522 28 H 7.199142 5.973543 5.241345 7.483241 9.204592 21 22 23 24 25 21 H 0.000000 22 H 2.485517 0.000000 23 H 6.867527 4.574060 0.000000 24 H 7.129469 4.838393 1.772444 0.000000 25 H 8.032387 6.155182 2.491527 3.066099 0.000000 26 H 8.937188 6.789248 2.542777 2.472270 1.761241 27 H 8.562963 6.680638 3.836009 2.654006 3.069303 28 H 9.192994 7.479482 4.341850 3.817530 2.483508 26 27 28 26 H 0.000000 27 H 2.485136 0.000000 28 H 2.521791 1.761201 0.000000 Stoichiometry C12H15N Framework group C1[X(C12H15N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.589126 0.777345 0.194152 2 6 0 3.380469 -0.408655 -0.758677 3 6 0 2.320385 -1.389426 -0.215383 4 6 0 1.026061 -0.671875 0.107467 5 6 0 1.195370 0.520067 1.032345 6 6 0 2.264478 1.495239 0.492090 7 1 0 2.419984 2.304517 1.216226 8 1 0 1.889706 1.965101 -0.428117 9 1 0 1.536886 0.134248 2.005546 10 1 0 0.244958 1.031510 1.201691 11 7 0 -0.059367 -1.118757 -0.403162 12 6 0 -1.307989 -0.489057 -0.224309 13 6 0 -2.336076 -1.199718 0.417266 14 6 0 -3.604639 -0.640848 0.549563 15 6 0 -3.881821 0.621508 0.018084 16 6 0 -2.873104 1.319570 -0.646373 17 6 0 -1.594789 0.773727 -0.766617 18 1 0 -0.815968 1.311248 -1.301343 19 1 0 -3.078732 2.297064 -1.075716 20 1 0 -4.875732 1.050373 0.111475 21 1 0 -4.384951 -1.198882 1.061035 22 1 0 -2.119284 -2.189377 0.809110 23 1 0 2.113100 -2.194817 -0.925514 24 1 0 2.706069 -1.848919 0.708591 25 1 0 3.053035 -0.035706 -1.739435 26 1 0 4.325131 -0.940772 -0.924206 27 1 0 4.024335 0.414324 1.137137 28 1 0 4.312217 1.484118 -0.231985 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0848524 0.4185738 0.3816890 Standard basis: 6-31G(d) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 424 primitive gaussians, 225 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 749.3026933214 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 225 RedAO= T EigKep= 4.61D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106810/Gau-595493.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000989 0.000124 -0.000619 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -521.063152449 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0099 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 0.000010208 0.000041805 -0.000050493 2 6 -0.000275792 0.000015904 -0.000057729 3 6 0.000564923 0.000077108 0.000001167 4 6 0.001094081 -0.000200980 0.001627274 5 6 -0.000136362 0.000261508 -0.000270101 6 6 -0.000121401 -0.000006940 -0.000265434 7 1 -0.000001395 -0.000015356 0.000072244 8 1 0.000029439 0.000013735 0.000016401 9 1 -0.000009660 0.000034753 0.000034872 10 1 -0.000025797 0.000072796 0.000221570 11 7 -0.002030779 0.000068949 -0.001484687 12 6 0.001693365 -0.000632021 0.000342400 13 6 0.000338372 -0.000145704 -0.000278493 14 6 0.000020961 -0.000016463 0.000138511 15 6 -0.000067143 0.000531284 -0.000012421 16 6 -0.000160263 0.000183808 -0.000028878 17 6 -0.000960070 -0.000175169 0.000097842 18 1 0.000128218 -0.000044157 -0.000082503 19 1 -0.000001073 -0.000017989 -0.000019803 20 1 0.000022950 -0.000057703 -0.000009822 21 1 0.000023903 -0.000048123 0.000004573 22 1 0.000021124 0.000095898 -0.000078775 23 1 -0.000046795 0.000027614 -0.000009970 24 1 -0.000174056 -0.000003987 0.000057690 25 1 0.000045062 -0.000014236 -0.000030512 26 1 -0.000028347 -0.000007472 -0.000000260 27 1 0.000004861 -0.000000880 0.000034524 28 1 0.000041465 -0.000037981 0.000030812 ------------------------------------------------------------------- Cartesian Forces: Max 0.002030779 RMS 0.000435869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001456592 RMS 0.000209248 Search for a local minimum. Step number 8 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -5.09D-05 DEPred=-3.80D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.33D-02 DXNew= 2.3774D+00 1.2978D-01 Trust test= 1.34D+00 RLast= 4.33D-02 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00505 0.00519 0.00824 0.00942 0.01472 Eigenvalues --- 0.02200 0.02806 0.02831 0.02836 0.02856 Eigenvalues --- 0.02857 0.02858 0.02860 0.02869 0.02883 Eigenvalues --- 0.03147 0.03900 0.04127 0.04290 0.04788 Eigenvalues --- 0.04807 0.04996 0.05544 0.05939 0.06189 Eigenvalues --- 0.06915 0.08085 0.08112 0.08142 0.08322 Eigenvalues --- 0.09202 0.09234 0.09568 0.12110 0.12455 Eigenvalues --- 0.15902 0.15977 0.16000 0.16008 0.16024 Eigenvalues --- 0.16127 0.16675 0.20283 0.22011 0.22245 Eigenvalues --- 0.22584 0.23698 0.24319 0.27661 0.27891 Eigenvalues --- 0.28115 0.28813 0.30144 0.31242 0.31519 Eigenvalues --- 0.31864 0.31874 0.31898 0.31912 0.31959 Eigenvalues --- 0.31986 0.32026 0.32039 0.32256 0.33008 Eigenvalues --- 0.33154 0.33199 0.33239 0.33282 0.33616 Eigenvalues --- 0.50399 0.51000 0.55446 0.56844 0.56896 Eigenvalues --- 0.57629 0.71137 0.89597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-7.11781552D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.74463 -1.59641 -0.28816 0.13993 Iteration 1 RMS(Cart)= 0.02726409 RMS(Int)= 0.00022436 Iteration 2 RMS(Cart)= 0.00043257 RMS(Int)= 0.00000939 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90183 0.00011 0.00038 -0.00021 0.00016 2.90200 R2 2.90233 0.00003 -0.00027 0.00009 -0.00017 2.90216 R3 2.07905 -0.00002 -0.00055 0.00039 -0.00016 2.07889 R4 2.07352 -0.00003 -0.00045 0.00027 -0.00018 2.07334 R5 2.91585 0.00028 0.00080 -0.00004 0.00077 2.91663 R6 2.07714 -0.00006 -0.00061 0.00031 -0.00030 2.07684 R7 2.07262 0.00001 -0.00019 0.00016 -0.00003 2.07259 R8 2.86241 -0.00014 0.00074 -0.00071 0.00003 2.86245 R9 2.06656 -0.00002 -0.00045 0.00028 -0.00017 2.06639 R10 2.08180 -0.00015 -0.00077 0.00012 -0.00064 2.08116 R11 2.86889 0.00020 -0.00201 0.00188 -0.00012 2.86877 R12 2.41900 -0.00146 -0.00180 -0.00026 -0.00206 2.41694 R13 2.91889 0.00006 0.00237 -0.00115 0.00121 2.92010 R14 2.08094 -0.00004 -0.00057 0.00025 -0.00032 2.08062 R15 2.06451 0.00004 0.00006 0.00016 0.00022 2.06473 R16 2.07309 -0.00007 -0.00052 0.00015 -0.00037 2.07273 R17 2.07699 -0.00001 -0.00065 0.00044 -0.00022 2.07677 R18 2.66416 -0.00032 0.00757 -0.00280 0.00477 2.66893 R19 2.65479 0.00019 0.00049 -0.00058 -0.00009 2.65470 R20 2.65301 0.00069 -0.00202 0.00147 -0.00055 2.65246 R21 2.63147 0.00025 0.00089 -0.00021 0.00068 2.63215 R22 2.05274 -0.00005 -0.00016 -0.00001 -0.00017 2.05257 R23 2.64078 0.00040 0.00196 -0.00088 0.00108 2.64187 R24 2.05441 -0.00000 -0.00052 0.00044 -0.00008 2.05434 R25 2.63636 0.00027 0.00019 0.00008 0.00027 2.63663 R26 2.05321 -0.00006 -0.00037 0.00016 -0.00021 2.05300 R27 2.63648 0.00032 0.00214 -0.00076 0.00139 2.63787 R28 2.05460 -0.00001 -0.00011 0.00002 -0.00009 2.05451 R29 2.05400 -0.00008 -0.00074 0.00038 -0.00036 2.05365 A1 1.94356 -0.00001 -0.00046 0.00007 -0.00039 1.94316 A2 1.90789 -0.00000 -0.00009 -0.00013 -0.00022 1.90767 A3 1.92416 -0.00003 -0.00043 0.00000 -0.00042 1.92373 A4 1.90619 0.00005 0.00050 0.00005 0.00055 1.90674 A5 1.92052 0.00000 0.00012 0.00022 0.00034 1.92085 A6 1.85952 -0.00000 0.00041 -0.00023 0.00017 1.85969 A7 1.94529 0.00008 0.00039 -0.00055 -0.00016 1.94513 A8 1.90930 -0.00004 -0.00005 0.00018 0.00012 1.90942 A9 1.92978 -0.00001 -0.00061 0.00038 -0.00022 1.92956 A10 1.90199 0.00001 0.00137 -0.00088 0.00049 1.90249 A11 1.91399 -0.00005 -0.00098 0.00071 -0.00028 1.91371 A12 1.86139 0.00001 -0.00010 0.00017 0.00007 1.86146 A13 1.94014 -0.00015 -0.00320 0.00099 -0.00222 1.93792 A14 1.94949 0.00007 0.00075 -0.00038 0.00036 1.94985 A15 1.89643 -0.00007 -0.00072 -0.00008 -0.00078 1.89565 A16 1.90215 0.00005 -0.00091 0.00059 -0.00032 1.90183 A17 1.89439 0.00010 0.00417 -0.00168 0.00249 1.89688 A18 1.87949 0.00001 0.00014 0.00049 0.00063 1.88012 A19 1.98940 0.00013 0.00285 0.00005 0.00289 1.99229 A20 2.06481 0.00065 0.00236 0.00020 0.00255 2.06736 A21 2.22897 -0.00078 -0.00516 -0.00026 -0.00543 2.22354 A22 1.93884 0.00003 0.00009 0.00045 0.00054 1.93938 A23 1.87330 -0.00004 0.00088 0.00048 0.00136 1.87466 A24 1.94439 -0.00011 -0.00193 -0.00106 -0.00299 1.94140 A25 1.89194 0.00003 0.00014 0.00040 0.00053 1.89247 A26 1.93992 0.00005 -0.00093 0.00031 -0.00061 1.93931 A27 1.87217 0.00004 0.00194 -0.00057 0.00137 1.87354 A28 1.94950 -0.00004 -0.00078 0.00036 -0.00044 1.94907 A29 1.92902 0.00007 0.00103 -0.00023 0.00080 1.92981 A30 1.90869 -0.00004 -0.00029 0.00024 -0.00004 1.90864 A31 1.91025 0.00002 0.00228 -0.00159 0.00070 1.91095 A32 1.90363 -0.00001 -0.00263 0.00126 -0.00137 1.90226 A33 1.86045 -0.00000 0.00039 -0.00002 0.00037 1.86082 A34 2.14653 0.00044 0.00103 -0.00194 -0.00091 2.14563 A35 2.07160 0.00083 0.00853 -0.00128 0.00725 2.07885 A36 2.13374 -0.00090 -0.01106 0.00190 -0.00916 2.12458 A37 2.07364 0.00007 0.00273 -0.00072 0.00201 2.07565 A38 2.10254 -0.00017 -0.00215 0.00044 -0.00172 2.10082 A39 2.07095 0.00017 0.00199 0.00007 0.00206 2.07301 A40 2.10969 -0.00001 0.00017 -0.00051 -0.00034 2.10935 A41 2.10262 0.00022 0.00085 0.00013 0.00097 2.10359 A42 2.08583 -0.00017 -0.00081 0.00006 -0.00076 2.08507 A43 2.09468 -0.00005 0.00001 -0.00020 -0.00019 2.09449 A44 2.08257 -0.00006 -0.00028 -0.00000 -0.00029 2.08228 A45 2.10055 0.00001 0.00068 -0.00070 -0.00002 2.10053 A46 2.10001 0.00005 -0.00037 0.00070 0.00033 2.10034 A47 2.10339 -0.00003 -0.00018 0.00006 -0.00013 2.10326 A48 2.09577 0.00003 0.00030 -0.00003 0.00027 2.09603 A49 2.08403 -0.00000 -0.00011 -0.00002 -0.00014 2.08389 A50 2.10110 -0.00003 -0.00078 0.00009 -0.00069 2.10040 A51 2.08114 -0.00008 0.00058 -0.00080 -0.00023 2.08091 A52 2.10069 0.00011 0.00037 0.00065 0.00102 2.10170 D1 -0.96021 -0.00008 -0.00418 -0.00056 -0.00473 -0.96494 D2 1.14435 -0.00005 -0.00225 -0.00189 -0.00414 1.14022 D3 -3.09392 -0.00007 -0.00276 -0.00135 -0.00411 -3.09803 D4 1.14756 -0.00003 -0.00390 -0.00054 -0.00444 1.14312 D5 -3.03107 0.00001 -0.00197 -0.00186 -0.00384 -3.03491 D6 -0.98616 -0.00001 -0.00249 -0.00132 -0.00382 -0.98997 D7 -3.09712 -0.00005 -0.00371 -0.00089 -0.00460 -3.10172 D8 -0.99256 -0.00001 -0.00178 -0.00222 -0.00400 -0.99656 D9 1.05235 -0.00004 -0.00230 -0.00168 -0.00398 1.04837 D10 0.95577 -0.00000 0.00053 0.00058 0.00110 0.95688 D11 3.08709 0.00004 0.00363 -0.00137 0.00225 3.08934 D12 -1.15315 0.00006 0.00453 -0.00139 0.00314 -1.15001 D13 -1.15299 -0.00002 0.00060 0.00066 0.00126 -1.15173 D14 0.97832 0.00002 0.00370 -0.00129 0.00241 0.98073 D15 3.02127 0.00004 0.00460 -0.00131 0.00329 3.02456 D16 3.09478 -0.00005 -0.00025 0.00078 0.00053 3.09531 D17 -1.05709 -0.00001 0.00285 -0.00117 0.00168 -1.05541 D18 0.98586 0.00001 0.00376 -0.00119 0.00257 0.98842 D19 0.93690 -0.00002 0.00185 0.00003 0.00187 0.93877 D20 3.06567 -0.00001 -0.00107 0.00122 0.00015 3.06581 D21 -1.14667 -0.00000 -0.00089 0.00155 0.00065 -1.14602 D22 -1.17195 -0.00003 0.00076 0.00074 0.00149 -1.17046 D23 0.95683 -0.00002 -0.00216 0.00193 -0.00024 0.95659 D24 3.02768 -0.00001 -0.00199 0.00225 0.00026 3.02794 D25 3.07968 -0.00001 0.00065 0.00063 0.00129 3.08097 D26 -1.07473 -0.00001 -0.00226 0.00182 -0.00044 -1.07517 D27 0.99612 -0.00000 -0.00209 0.00215 0.00006 0.99618 D28 -0.93217 0.00009 -0.00001 0.00170 0.00170 -0.93047 D29 2.21458 0.00006 -0.00606 0.00319 -0.00292 2.21167 D30 -3.08823 0.00007 0.00181 0.00111 0.00294 -3.08529 D31 0.05853 0.00004 -0.00423 0.00260 -0.00168 0.05685 D32 1.15261 -0.00002 -0.00018 0.00114 0.00098 1.15359 D33 -1.98382 -0.00005 -0.00622 0.00262 -0.00364 -1.98746 D34 0.92483 -0.00001 -0.00120 -0.00245 -0.00365 0.92118 D35 -1.14064 -0.00004 -0.00196 -0.00348 -0.00542 -1.14606 D36 3.09789 -0.00001 -0.00377 -0.00250 -0.00625 3.09164 D37 -2.22250 0.00003 0.00564 -0.00411 0.00149 -2.22101 D38 1.99521 0.00000 0.00488 -0.00513 -0.00028 1.99493 D39 -0.04945 0.00003 0.00307 -0.00415 -0.00111 -0.05055 D40 -3.08373 -0.00021 0.00600 -0.00952 -0.00354 -3.08727 D41 0.06382 -0.00025 -0.00109 -0.00780 -0.00888 0.05494 D42 -0.92463 0.00008 0.00233 0.00122 0.00354 -0.92109 D43 -3.06668 0.00000 -0.00004 0.00238 0.00234 -3.06435 D44 1.18724 -0.00000 -0.00031 0.00259 0.00228 1.18953 D45 1.12955 0.00007 0.00354 0.00231 0.00584 1.13539 D46 -1.01251 -0.00001 0.00117 0.00347 0.00463 -1.00787 D47 -3.04176 -0.00001 0.00090 0.00368 0.00458 -3.03718 D48 -3.10021 0.00016 0.00545 0.00203 0.00748 -3.09273 D49 1.04092 0.00008 0.00308 0.00320 0.00628 1.04719 D50 -0.98834 0.00008 0.00282 0.00341 0.00622 -0.98212 D51 -2.07202 0.00039 0.04656 0.00253 0.04909 -2.02293 D52 1.16922 0.00037 0.04410 0.00367 0.04777 1.21700 D53 -3.08125 0.00012 0.00371 0.00109 0.00478 -3.07647 D54 0.06387 0.00009 -0.00036 0.00255 0.00217 0.06604 D55 -0.03583 0.00008 0.00525 0.00014 0.00540 -0.03043 D56 3.10929 0.00005 0.00119 0.00160 0.00279 3.11208 D57 3.06221 0.00001 0.00247 -0.00285 -0.00040 3.06181 D58 -0.05474 -0.00003 -0.00500 -0.00037 -0.00538 -0.06012 D59 0.02038 -0.00005 -0.00032 -0.00168 -0.00201 0.01838 D60 -3.09656 -0.00009 -0.00779 0.00080 -0.00698 -3.10355 D61 0.02672 -0.00006 -0.00624 0.00151 -0.00473 0.02198 D62 -3.12683 -0.00003 -0.00204 0.00016 -0.00188 -3.12870 D63 -3.11848 -0.00002 -0.00208 0.00002 -0.00207 -3.12054 D64 0.01117 0.00001 0.00212 -0.00133 0.00079 0.01195 D65 -0.00157 -0.00000 0.00213 -0.00158 0.00055 -0.00102 D66 3.12808 0.00003 0.00471 -0.00172 0.00299 3.13107 D67 -3.13115 -0.00003 -0.00208 -0.00023 -0.00231 -3.13346 D68 -0.00150 0.00000 0.00050 -0.00037 0.00012 -0.00138 D69 -0.01391 0.00003 0.00278 0.00004 0.00282 -0.01109 D70 3.12790 0.00004 0.00222 0.00041 0.00262 3.13053 D71 3.13962 -0.00000 0.00019 0.00020 0.00039 3.14001 D72 -0.00175 0.00001 -0.00037 0.00056 0.00019 -0.00156 D73 0.00434 -0.00000 -0.00365 0.00159 -0.00207 0.00227 D74 3.12101 0.00003 0.00390 -0.00094 0.00295 3.12396 D75 -3.13747 -0.00001 -0.00309 0.00123 -0.00187 -3.13934 D76 -0.02081 0.00003 0.00446 -0.00130 0.00315 -0.01765 Item Value Threshold Converged? Maximum Force 0.001457 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.131275 0.001800 NO RMS Displacement 0.027236 0.001200 NO Predicted change in Energy=-3.572254D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085908 -0.514099 -0.044021 2 6 0 0.384100 -0.847720 1.425013 3 6 0 1.742016 -0.265637 1.871516 4 6 0 1.815623 1.220756 1.589278 5 6 0 1.502619 1.596279 0.152058 6 6 0 0.150108 0.999241 -0.297458 7 1 0 -0.012093 1.219321 -1.359679 8 1 0 -0.660797 1.495609 0.253728 9 1 0 2.297838 1.171658 -0.480050 10 1 0 1.520022 2.679915 0.013418 11 7 0 2.124418 2.008517 2.548385 12 6 0 2.158123 3.413414 2.407600 13 6 0 3.382421 4.086003 2.556626 14 6 0 3.433220 5.476805 2.500248 15 6 0 2.264902 6.223386 2.321088 16 6 0 1.043247 5.560810 2.197569 17 6 0 0.985874 4.166690 2.238587 18 1 0 0.031725 3.652666 2.158646 19 1 0 0.125498 6.129132 2.068137 20 1 0 2.306583 7.308459 2.287309 21 1 0 4.390235 5.981658 2.605356 22 1 0 4.284140 3.501567 2.715071 23 1 0 1.924226 -0.434645 2.936383 24 1 0 2.543022 -0.771454 1.309910 25 1 0 -0.409811 -0.433170 2.061954 26 1 0 0.378551 -1.933151 1.582193 27 1 0 0.819507 -1.021135 -0.688203 28 1 0 -0.900355 -0.901713 -0.328295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535670 0.000000 3 C 2.544349 1.543412 0.000000 4 C 2.944367 2.520879 1.514741 0.000000 5 C 2.549355 2.973992 2.545698 1.518087 0.000000 6 C 1.535757 2.536321 2.972967 2.526416 1.545252 7 H 2.178372 3.490578 3.965175 3.469422 2.172970 8 H 2.164521 2.820445 3.390094 2.826993 2.168142 9 H 2.815055 3.371875 2.811515 2.125337 1.101016 10 H 3.501672 3.965744 3.489712 2.167916 1.092608 11 N 4.152070 3.528280 2.403365 1.278988 2.509773 12 C 5.072463 4.719099 3.741116 2.365314 2.969703 13 C 6.228266 5.883204 4.700752 3.405915 3.938823 14 C 7.319066 7.103019 6.019229 4.643323 4.929473 15 C 7.465618 7.371628 6.525561 5.075796 5.166806 16 C 6.545666 6.488496 5.877251 4.450018 4.484713 17 C 5.284887 5.115500 4.511321 3.128677 3.350768 18 H 4.713450 4.573386 4.284931 3.069309 3.227794 19 H 6.971033 7.011201 6.598853 5.213251 5.110243 20 H 8.459250 8.423939 7.606481 6.147229 6.150988 21 H 8.230510 8.005169 6.824975 5.507017 5.795563 22 H 6.431431 5.982545 4.622315 3.544444 4.235093 23 H 3.502647 2.197011 1.093484 2.137017 3.472013 24 H 2.817228 2.163333 1.101300 2.139172 2.833587 25 H 2.165045 1.099018 2.166724 2.812730 3.379904 26 H 2.178055 1.096767 2.173327 3.465884 3.970603 27 H 1.100101 2.164563 2.823820 3.347423 2.832584 28 H 1.097165 2.174127 3.496553 3.944426 3.499283 6 7 8 9 10 6 C 0.000000 7 H 1.096840 0.000000 8 H 1.098979 1.760748 0.000000 9 H 2.162362 2.472205 3.065435 0.000000 10 H 2.190428 2.523114 2.493251 1.767300 0.000000 11 N 3.607681 4.523325 3.644989 3.146717 2.691120 12 C 4.144598 4.869935 4.032797 3.658348 2.584048 13 C 5.302993 5.922671 5.325513 4.346392 3.451597 14 C 6.217279 6.700402 6.136590 5.357756 4.203242 15 C 6.214565 6.616148 5.931742 5.776453 4.293759 16 C 5.275488 5.711066 4.817483 5.292286 3.646558 17 C 4.142797 4.757146 3.712932 4.252347 2.728954 18 H 3.617613 4.278048 2.959931 4.272398 2.786265 19 H 5.649108 5.989582 5.037844 5.982379 4.250137 20 H 7.151058 7.466885 6.835936 6.731914 5.216577 21 H 7.157477 7.601437 7.153161 6.085552 5.085054 22 H 5.694487 6.345852 5.876603 4.425230 3.951504 23 H 3.957430 4.994105 4.195815 3.793654 4.290407 24 H 3.383051 4.197440 4.064425 2.653254 3.826143 25 H 2.816404 3.820533 2.655722 4.045815 4.196672 26 H 3.490587 4.329583 3.821186 4.192416 5.004437 27 H 2.163954 2.482354 3.067986 2.652759 3.831549 28 H 2.172107 2.520227 2.478567 3.814490 4.336249 11 12 13 14 15 11 N 0.000000 12 C 1.412335 0.000000 13 C 2.428700 1.404809 0.000000 14 C 3.707331 2.427352 1.392871 0.000000 15 C 4.223330 2.813330 2.423372 1.398015 0.000000 16 C 3.729717 2.428657 2.788497 2.410527 1.395244 17 C 2.459668 1.403623 2.418904 2.788255 2.423369 18 H 2.689700 2.154249 3.401960 3.874834 3.409115 19 H 4.604974 3.409095 3.875635 3.399011 2.156368 20 H 5.309494 3.899729 3.407959 2.160927 1.086399 21 H 4.574169 3.408417 2.147457 1.087107 2.157842 22 H 2.630851 2.149943 1.086171 2.161430 3.411868 23 H 2.481866 3.891257 4.765166 6.116578 6.695074 24 H 3.072017 4.343523 5.084661 6.422624 7.073020 25 H 3.552572 4.637884 5.920190 7.063200 7.178508 26 H 4.417955 5.695080 6.797277 8.067297 8.404367 27 H 4.621373 5.571455 6.571172 7.695514 7.976721 28 H 5.088613 5.954808 7.179293 8.213770 8.234386 16 17 18 19 20 16 C 0.000000 17 C 1.395903 0.000000 18 H 2.160025 1.086744 0.000000 19 H 1.087201 2.149530 2.479893 0.000000 20 H 2.158321 3.408424 4.307709 2.489173 0.000000 21 H 3.397902 3.875345 4.961891 4.300970 2.490615 22 H 3.874491 3.398232 4.291325 4.961545 4.311164 23 H 6.104708 4.747600 4.570836 6.860936 7.779663 24 H 6.567712 5.260458 5.157500 7.351015 8.142248 25 H 6.169081 4.810182 4.110761 6.584102 8.207460 26 H 7.548508 6.165044 5.626183 8.080878 9.466882 27 H 7.190253 5.958801 5.528975 7.694503 8.969236 28 H 7.205677 5.986272 5.272193 7.498536 9.194170 21 22 23 24 25 21 H 0.000000 22 H 2.484783 0.000000 23 H 6.881840 4.594772 0.000000 24 H 7.120034 4.823346 1.772503 0.000000 25 H 8.030301 6.159698 2.492460 3.065816 0.000000 26 H 8.932227 6.787724 2.543317 2.471561 1.761144 27 H 8.522719 6.636323 3.834319 2.650528 3.069249 28 H 9.163921 7.451841 4.342181 3.815433 2.484644 26 27 28 26 H 0.000000 27 H 2.486144 0.000000 28 H 2.519807 1.761170 0.000000 Stoichiometry C12H15N Framework group C1[X(C12H15N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.582452 0.783268 0.213663 2 6 0 3.381468 -0.386309 -0.761006 3 6 0 2.326450 -1.383213 -0.236371 4 6 0 1.028255 -0.676637 0.095108 5 6 0 1.186240 0.502949 1.037556 6 6 0 2.254192 1.491549 0.517987 7 1 0 2.403242 2.289946 1.255147 8 1 0 1.880628 1.973634 -0.396233 9 1 0 1.521930 0.106396 2.008273 10 1 0 0.231265 1.006970 1.204223 11 7 0 -0.054396 -1.115177 -0.425814 12 6 0 -1.306840 -0.491505 -0.233174 13 6 0 -2.320735 -1.189183 0.444138 14 6 0 -3.589348 -0.630625 0.580975 15 6 0 -3.878956 0.618741 0.024506 16 6 0 -2.882242 1.304358 -0.670616 17 6 0 -1.604304 0.757775 -0.799718 18 1 0 -0.833716 1.285462 -1.355373 19 1 0 -3.096395 2.272123 -1.117356 20 1 0 -4.872206 1.047346 0.124579 21 1 0 -4.359570 -1.178126 1.118381 22 1 0 -2.095456 -2.168020 0.857531 23 1 0 2.124176 -2.176876 -0.960864 24 1 0 2.714500 -1.856151 0.679385 25 1 0 3.053213 0.002521 -1.735121 26 1 0 4.329339 -0.909974 -0.934820 27 1 0 4.014816 0.404684 1.151724 28 1 0 4.305215 1.499291 -0.197062 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0775988 0.4184131 0.3832007 Standard basis: 6-31G(d) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 424 primitive gaussians, 225 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 749.3394265292 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 225 RedAO= T EigKep= 4.62D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106810/Gau-595493.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001148 -0.000085 -0.001067 Ang= -0.18 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -521.063199090 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0099 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 -0.000028265 0.000067380 0.000067839 2 6 -0.000023771 -0.000145662 -0.000063758 3 6 -0.000046194 0.000275215 0.000002851 4 6 0.000807525 -0.000109831 0.000668560 5 6 -0.000465887 -0.000023665 -0.000500476 6 6 0.000243187 0.000034176 0.000092803 7 1 0.000028103 0.000007761 -0.000024777 8 1 -0.000070504 -0.000000192 -0.000008626 9 1 0.000045106 0.000061352 -0.000047826 10 1 0.000032759 -0.000021086 0.000064757 11 7 -0.000635017 0.001630728 -0.000340290 12 6 0.000854197 -0.002235786 0.000164531 13 6 -0.000138135 -0.000185842 -0.000036908 14 6 -0.000288286 0.000107009 -0.000054111 15 6 0.000240970 -0.000005556 0.000005632 16 6 -0.000100937 -0.000359907 0.000075408 17 6 -0.000544776 0.000894313 -0.000059915 18 1 0.000042973 -0.000059617 0.000021409 19 1 -0.000020793 0.000018847 -0.000022942 20 1 0.000028565 -0.000001977 0.000030564 21 1 0.000042933 -0.000006948 0.000008700 22 1 0.000038922 0.000023617 -0.000065154 23 1 -0.000026800 -0.000029609 0.000045717 24 1 0.000017789 0.000121645 -0.000027094 25 1 -0.000002034 0.000030127 0.000028961 26 1 -0.000037076 -0.000027864 0.000006937 27 1 0.000023857 -0.000018854 -0.000023648 28 1 -0.000018411 -0.000039772 -0.000009145 ------------------------------------------------------------------- Cartesian Forces: Max 0.002235786 RMS 0.000381355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001810577 RMS 0.000177894 Search for a local minimum. Step number 9 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -4.66D-05 DEPred=-3.57D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 7.65D-02 DXNew= 2.3774D+00 2.2935D-01 Trust test= 1.31D+00 RLast= 7.65D-02 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00501 0.00506 0.00595 0.00843 0.01484 Eigenvalues --- 0.02203 0.02793 0.02834 0.02836 0.02856 Eigenvalues --- 0.02858 0.02858 0.02860 0.02871 0.02892 Eigenvalues --- 0.03162 0.03908 0.04137 0.04344 0.04804 Eigenvalues --- 0.04866 0.04997 0.05545 0.05956 0.06182 Eigenvalues --- 0.06910 0.08073 0.08111 0.08142 0.08334 Eigenvalues --- 0.09136 0.09239 0.09515 0.12117 0.12423 Eigenvalues --- 0.15675 0.15972 0.16000 0.16008 0.16025 Eigenvalues --- 0.16241 0.16654 0.18538 0.22014 0.22284 Eigenvalues --- 0.22582 0.23871 0.25246 0.27709 0.27895 Eigenvalues --- 0.28119 0.28856 0.30528 0.31254 0.31504 Eigenvalues --- 0.31863 0.31888 0.31899 0.31919 0.31960 Eigenvalues --- 0.31988 0.32037 0.32062 0.32296 0.33070 Eigenvalues --- 0.33202 0.33208 0.33248 0.33281 0.34817 Eigenvalues --- 0.50492 0.51240 0.54075 0.56630 0.56996 Eigenvalues --- 0.58485 0.80230 0.91772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-2.39767925D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.71601 -0.78417 0.04675 0.04021 -0.01880 Iteration 1 RMS(Cart)= 0.01896296 RMS(Int)= 0.00010928 Iteration 2 RMS(Cart)= 0.00019782 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90200 0.00002 0.00008 -0.00018 -0.00011 2.90189 R2 2.90216 0.00001 -0.00013 -0.00005 -0.00019 2.90198 R3 2.07889 0.00004 -0.00009 0.00009 0.00001 2.07890 R4 2.07334 0.00003 -0.00011 0.00009 -0.00002 2.07332 R5 2.91663 0.00008 0.00050 -0.00004 0.00046 2.91709 R6 2.07684 0.00003 -0.00018 0.00013 -0.00005 2.07679 R7 2.07259 0.00003 -0.00002 0.00002 0.00000 2.07259 R8 2.86245 -0.00023 0.00005 -0.00044 -0.00040 2.86205 R9 2.06639 0.00004 -0.00011 0.00011 0.00000 2.06639 R10 2.08116 -0.00003 -0.00042 0.00013 -0.00029 2.08087 R11 2.86877 0.00042 -0.00005 0.00105 0.00101 2.86978 R12 2.41694 -0.00043 -0.00135 0.00034 -0.00101 2.41592 R13 2.92010 -0.00016 0.00077 -0.00071 0.00006 2.92016 R14 2.08062 0.00004 -0.00021 0.00010 -0.00011 2.08051 R15 2.06473 -0.00003 0.00018 -0.00015 0.00003 2.06476 R16 2.07273 0.00002 -0.00024 0.00017 -0.00007 2.07266 R17 2.07677 0.00005 -0.00013 0.00006 -0.00007 2.07670 R18 2.66893 -0.00181 0.00318 -0.00284 0.00033 2.66926 R19 2.65470 -0.00022 -0.00011 -0.00029 -0.00040 2.65431 R20 2.65246 0.00072 -0.00037 0.00097 0.00059 2.65306 R21 2.63215 0.00004 0.00044 -0.00004 0.00040 2.63255 R22 2.05257 0.00001 -0.00012 0.00011 -0.00001 2.05256 R23 2.64187 -0.00017 0.00066 -0.00063 0.00003 2.64190 R24 2.05434 0.00004 -0.00003 0.00004 0.00001 2.05435 R25 2.63663 0.00011 0.00017 0.00007 0.00025 2.63687 R26 2.05300 -0.00000 -0.00013 0.00005 -0.00008 2.05291 R27 2.63787 -0.00030 0.00089 -0.00081 0.00008 2.63795 R28 2.05451 0.00003 -0.00007 0.00010 0.00003 2.05454 R29 2.05365 -0.00001 -0.00021 0.00004 -0.00017 2.05348 A1 1.94316 0.00004 -0.00029 -0.00000 -0.00030 1.94286 A2 1.90767 0.00000 -0.00012 0.00006 -0.00007 1.90761 A3 1.92373 -0.00003 -0.00028 0.00017 -0.00011 1.92363 A4 1.90674 -0.00003 0.00039 -0.00013 0.00026 1.90701 A5 1.92085 0.00003 0.00021 0.00003 0.00024 1.92109 A6 1.85969 -0.00000 0.00011 -0.00013 -0.00002 1.85967 A7 1.94513 -0.00004 -0.00014 -0.00005 -0.00019 1.94494 A8 1.90942 0.00004 0.00009 -0.00006 0.00003 1.90945 A9 1.92956 -0.00002 -0.00014 0.00013 -0.00001 1.92955 A10 1.90249 -0.00004 0.00027 -0.00025 0.00003 1.90252 A11 1.91371 0.00006 -0.00012 0.00028 0.00016 1.91387 A12 1.86146 -0.00001 0.00005 -0.00007 -0.00002 1.86144 A13 1.93792 0.00010 -0.00131 0.00154 0.00022 1.93814 A14 1.94985 -0.00003 0.00020 -0.00021 -0.00001 1.94984 A15 1.89565 0.00001 -0.00052 0.00030 -0.00022 1.89543 A16 1.90183 -0.00001 -0.00019 0.00025 0.00007 1.90190 A17 1.89688 -0.00011 0.00150 -0.00179 -0.00030 1.89658 A18 1.88012 0.00003 0.00043 -0.00020 0.00022 1.88035 A19 1.99229 -0.00006 0.00199 -0.00048 0.00151 1.99379 A20 2.06736 -0.00001 0.00173 -0.00091 0.00082 2.06818 A21 2.22354 0.00007 -0.00371 0.00139 -0.00233 2.22121 A22 1.93938 0.00000 0.00042 0.00050 0.00092 1.94030 A23 1.87466 0.00001 0.00090 -0.00022 0.00068 1.87535 A24 1.94140 -0.00005 -0.00204 0.00011 -0.00193 1.93947 A25 1.89247 0.00000 0.00041 0.00010 0.00051 1.89297 A26 1.93931 0.00006 -0.00044 0.00021 -0.00023 1.93908 A27 1.87354 -0.00003 0.00089 -0.00077 0.00013 1.87367 A28 1.94907 0.00001 -0.00026 0.00055 0.00028 1.94935 A29 1.92981 0.00003 0.00050 -0.00034 0.00016 1.92997 A30 1.90864 -0.00005 -0.00001 -0.00018 -0.00018 1.90846 A31 1.91095 -0.00005 0.00038 -0.00038 0.00000 1.91095 A32 1.90226 0.00006 -0.00084 0.00056 -0.00028 1.90198 A33 1.86082 -0.00000 0.00024 -0.00023 0.00000 1.86082 A34 2.14563 0.00025 -0.00112 0.00197 0.00085 2.14648 A35 2.07885 -0.00008 0.00476 -0.00158 0.00318 2.08203 A36 2.12458 0.00020 -0.00603 0.00236 -0.00367 2.12092 A37 2.07565 -0.00012 0.00134 -0.00086 0.00047 2.07612 A38 2.10082 -0.00001 -0.00112 0.00047 -0.00066 2.10016 A39 2.07301 0.00004 0.00137 -0.00029 0.00109 2.07410 A40 2.10935 -0.00003 -0.00025 -0.00018 -0.00043 2.10893 A41 2.10359 0.00013 0.00062 0.00002 0.00064 2.10423 A42 2.08507 -0.00009 -0.00047 -0.00006 -0.00053 2.08454 A43 2.09449 -0.00004 -0.00014 0.00004 -0.00010 2.09439 A44 2.08228 0.00001 -0.00018 -0.00005 -0.00023 2.08205 A45 2.10053 -0.00004 -0.00006 -0.00004 -0.00010 2.10042 A46 2.10034 0.00003 0.00026 0.00008 0.00033 2.10068 A47 2.10326 -0.00003 -0.00008 0.00001 -0.00007 2.10319 A48 2.09603 0.00001 0.00017 -0.00006 0.00011 2.09614 A49 2.08389 0.00002 -0.00010 0.00005 -0.00004 2.08385 A50 2.10040 0.00002 -0.00049 0.00039 -0.00010 2.10031 A51 2.08091 -0.00009 -0.00018 -0.00044 -0.00062 2.08029 A52 2.10170 0.00007 0.00072 0.00002 0.00074 2.10245 D1 -0.96494 0.00006 -0.00323 0.00100 -0.00224 -0.96718 D2 1.14022 0.00001 -0.00292 0.00062 -0.00230 1.13792 D3 -3.09803 0.00002 -0.00289 0.00058 -0.00231 -3.10034 D4 1.14312 0.00004 -0.00301 0.00087 -0.00214 1.14098 D5 -3.03491 -0.00000 -0.00270 0.00049 -0.00221 -3.03711 D6 -0.98997 0.00000 -0.00267 0.00045 -0.00221 -0.99218 D7 -3.10172 0.00002 -0.00311 0.00084 -0.00226 -3.10399 D8 -0.99656 -0.00002 -0.00280 0.00047 -0.00233 -0.99889 D9 1.04837 -0.00002 -0.00276 0.00043 -0.00233 1.04604 D10 0.95688 0.00004 0.00091 -0.00004 0.00087 0.95774 D11 3.08934 0.00001 0.00157 -0.00039 0.00118 3.09052 D12 -1.15001 -0.00001 0.00214 -0.00097 0.00116 -1.14885 D13 -1.15173 0.00003 0.00099 -0.00002 0.00097 -1.15077 D14 0.98073 -0.00000 0.00164 -0.00037 0.00128 0.98201 D15 3.02456 -0.00001 0.00222 -0.00096 0.00126 3.02582 D16 3.09531 0.00004 0.00050 0.00019 0.00069 3.09601 D17 -1.05541 0.00000 0.00116 -0.00015 0.00100 -1.05440 D18 0.98842 -0.00001 0.00173 -0.00074 0.00099 0.98941 D19 0.93877 -0.00001 0.00109 -0.00105 0.00004 0.93881 D20 3.06581 0.00003 0.00006 0.00022 0.00028 3.06610 D21 -1.14602 0.00005 0.00037 0.00004 0.00041 -1.14561 D22 -1.17046 -0.00002 0.00089 -0.00078 0.00011 -1.17035 D23 0.95659 0.00002 -0.00014 0.00049 0.00034 0.95694 D24 3.02794 0.00005 0.00017 0.00030 0.00047 3.02841 D25 3.08097 -0.00002 0.00074 -0.00072 0.00002 3.08099 D26 -1.07517 0.00002 -0.00029 0.00055 0.00026 -1.07491 D27 0.99618 0.00004 0.00002 0.00037 0.00039 0.99656 D28 -0.93047 0.00006 0.00153 0.00190 0.00344 -0.92703 D29 2.21167 0.00003 -0.00220 0.00127 -0.00094 2.21072 D30 -3.08529 0.00004 0.00228 0.00096 0.00325 -3.08203 D31 0.05685 0.00001 -0.00145 0.00033 -0.00113 0.05572 D32 1.15359 0.00007 0.00104 0.00207 0.00312 1.15671 D33 -1.98746 0.00003 -0.00269 0.00144 -0.00126 -1.98873 D34 0.92118 -0.00005 -0.00283 -0.00183 -0.00466 0.91652 D35 -1.14606 -0.00006 -0.00411 -0.00210 -0.00621 -1.15227 D36 3.09164 -0.00001 -0.00460 -0.00111 -0.00571 3.08593 D37 -2.22101 -0.00001 0.00132 -0.00113 0.00018 -2.22083 D38 1.99493 -0.00002 0.00004 -0.00141 -0.00137 1.99356 D39 -0.05055 0.00003 -0.00045 -0.00041 -0.00087 -0.05142 D40 -3.08727 -0.00013 -0.00263 0.00046 -0.00218 -3.08945 D41 0.05494 -0.00017 -0.00695 -0.00026 -0.00720 0.04774 D42 -0.92109 0.00001 0.00242 0.00033 0.00275 -0.91834 D43 -3.06435 0.00000 0.00170 0.00065 0.00236 -3.06199 D44 1.18953 0.00000 0.00169 0.00083 0.00251 1.19204 D45 1.13539 0.00003 0.00401 0.00041 0.00443 1.13982 D46 -1.00787 0.00002 0.00329 0.00074 0.00403 -1.00384 D47 -3.03718 0.00002 0.00327 0.00092 0.00419 -3.03300 D48 -3.09273 0.00003 0.00510 -0.00034 0.00476 -3.08798 D49 1.04719 0.00002 0.00438 -0.00002 0.00436 1.05156 D50 -0.98212 0.00002 0.00436 0.00016 0.00452 -0.97760 D51 -2.02293 0.00028 0.03326 0.00075 0.03401 -1.98892 D52 1.21700 0.00033 0.03230 0.00180 0.03410 1.25110 D53 -3.07647 0.00004 0.00314 -0.00015 0.00299 -3.07348 D54 0.06604 0.00006 0.00147 0.00091 0.00238 0.06842 D55 -0.03043 0.00001 0.00364 -0.00098 0.00266 -0.02776 D56 3.11208 0.00003 0.00197 0.00008 0.00205 3.11413 D57 3.06181 -0.00007 -0.00030 -0.00100 -0.00130 3.06050 D58 -0.06012 -0.00003 -0.00357 0.00063 -0.00294 -0.06306 D59 0.01838 -0.00002 -0.00144 0.00008 -0.00136 0.01701 D60 -3.10355 0.00001 -0.00471 0.00171 -0.00300 -3.10655 D61 0.02198 0.00001 -0.00309 0.00114 -0.00195 0.02004 D62 -3.12870 0.00000 -0.00125 0.00039 -0.00086 -3.12956 D63 -3.12054 -0.00001 -0.00137 0.00006 -0.00132 -3.12186 D64 0.01195 -0.00002 0.00046 -0.00069 -0.00023 0.01173 D65 -0.00102 -0.00001 0.00026 -0.00037 -0.00011 -0.00112 D66 3.13107 -0.00002 0.00191 -0.00113 0.00077 3.13184 D67 -3.13346 -0.00000 -0.00158 0.00038 -0.00120 -3.13466 D68 -0.00138 -0.00001 0.00007 -0.00038 -0.00032 -0.00170 D69 -0.01109 -0.00000 0.00193 -0.00053 0.00140 -0.00969 D70 3.13053 0.00001 0.00181 -0.00033 0.00148 3.13200 D71 3.14001 0.00001 0.00028 0.00024 0.00052 3.14053 D72 -0.00156 0.00001 0.00016 0.00044 0.00060 -0.00096 D73 0.00227 0.00002 -0.00131 0.00066 -0.00065 0.00162 D74 3.12396 -0.00002 0.00198 -0.00099 0.00099 3.12495 D75 -3.13934 0.00001 -0.00119 0.00046 -0.00073 -3.14007 D76 -0.01765 -0.00003 0.00210 -0.00119 0.00091 -0.01674 Item Value Threshold Converged? Maximum Force 0.001811 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.087499 0.001800 NO RMS Displacement 0.018974 0.001200 NO Predicted change in Energy=-1.200380D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096322 -0.515825 -0.051453 2 6 0 0.378070 -0.846502 1.421429 3 6 0 1.732371 -0.265515 1.880997 4 6 0 1.811771 1.219878 1.596200 5 6 0 1.510403 1.595459 0.155949 6 6 0 0.162872 0.997029 -0.306585 7 1 0 0.011428 1.215578 -1.370670 8 1 0 -0.653686 1.493942 0.235621 9 1 0 2.312156 1.173932 -0.469842 10 1 0 1.526735 2.679475 0.020031 11 7 0 2.110601 2.009861 2.555924 12 6 0 2.150877 3.414405 2.411614 13 6 0 3.380333 4.082714 2.532866 14 6 0 3.433655 5.473589 2.475374 15 6 0 2.264322 6.224037 2.320517 16 6 0 1.038236 5.565153 2.222258 17 6 0 0.977391 4.171223 2.266020 18 1 0 0.020781 3.659380 2.204948 19 1 0 0.119806 6.136150 2.110522 20 1 0 2.309052 7.308896 2.285197 21 1 0 4.394370 5.975337 2.559577 22 1 0 4.283992 3.496217 2.671355 23 1 0 1.903096 -0.432494 2.948088 24 1 0 2.538137 -0.773799 1.328806 25 1 0 -0.421862 -0.429056 2.048828 26 1 0 0.368855 -1.931551 1.581072 27 1 0 0.837305 -1.023894 -0.686309 28 1 0 -0.886517 -0.904453 -0.345971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535614 0.000000 3 C 2.544342 1.543658 0.000000 4 C 2.944519 2.521105 1.514532 0.000000 5 C 2.549541 2.974355 2.547211 1.518620 0.000000 6 C 1.535659 2.535932 2.973695 2.527671 1.545282 7 H 2.178371 3.490332 3.965933 3.470385 2.172970 8 H 2.164275 2.819280 3.390608 2.829269 2.167933 9 H 2.817845 3.376351 2.816842 2.126270 1.100957 10 H 3.501590 3.964323 3.489763 2.167020 1.092626 11 N 4.151484 3.528108 2.403313 1.278452 2.508355 12 C 5.072928 4.720025 3.741458 2.365553 2.967625 13 C 6.213694 5.877588 4.695509 3.396109 3.915713 14 C 7.307238 7.098658 6.015393 4.636540 4.911061 15 C 7.466740 7.372843 6.526134 5.076518 5.165025 16 C 6.560126 6.495111 5.881749 4.457770 4.500117 17 C 5.302394 5.123483 4.516955 3.139312 3.372101 18 H 4.746514 4.587432 4.294099 3.086971 3.267590 19 H 6.994531 7.021323 6.605631 5.224653 5.135367 20 H 8.460636 8.425277 7.607078 6.148019 6.149382 21 H 8.211326 7.997720 6.818719 5.496571 5.768711 22 H 6.406773 5.973085 4.613682 3.528393 4.199160 23 H 3.502659 2.197224 1.093486 2.136885 3.473160 24 H 2.816758 2.163274 1.101148 2.138658 2.836408 25 H 2.165000 1.098992 2.166942 2.813001 3.378654 26 H 2.178002 1.096769 2.173663 3.466085 3.971638 27 H 1.100106 2.164469 2.822649 3.345736 2.832573 28 H 1.097153 2.173992 3.496599 3.945322 3.499529 6 7 8 9 10 6 C 0.000000 7 H 1.096802 0.000000 8 H 1.098944 1.760692 0.000000 9 H 2.162723 2.471149 3.065339 0.000000 10 H 2.190302 2.524519 2.491225 1.767348 0.000000 11 N 3.607414 4.522781 3.645717 3.145578 2.687012 12 C 4.145417 4.870088 4.035925 3.653562 2.578632 13 C 5.285451 5.899794 5.315296 4.314889 3.423338 14 C 6.202976 6.680894 6.128657 5.330957 4.179967 15 C 6.216057 6.617027 5.935937 5.769918 4.289544 16 C 5.294249 5.734306 4.835709 5.305949 3.662728 17 C 4.166203 4.784813 3.735072 4.272036 2.751647 18 H 3.662800 4.330970 3.003710 4.310726 2.828777 19 H 5.679333 6.028471 5.065929 6.007353 4.277640 20 H 7.152838 7.468129 6.840487 6.725179 5.212920 21 H 7.134705 7.570490 7.139085 6.047022 5.053249 22 H 5.665483 6.308255 5.858547 4.375873 3.911400 23 H 3.957880 4.994619 4.195923 3.798707 4.289465 24 H 3.384113 4.198696 4.065149 2.660800 3.828959 25 H 2.814890 3.819101 2.653184 4.048225 4.192375 26 H 3.490310 4.329545 3.819664 4.198416 5.003908 27 H 2.164066 2.483075 3.067981 2.655651 3.832645 28 H 2.172188 2.520088 2.478862 3.816613 4.336159 11 12 13 14 15 11 N 0.000000 12 C 1.412513 0.000000 13 C 2.430941 1.404600 0.000000 14 C 3.708689 2.426896 1.393083 0.000000 15 C 4.223544 2.813396 2.424012 1.398032 0.000000 16 C 3.728459 2.428898 2.789179 2.410494 1.395374 17 C 2.457579 1.403937 2.419332 2.788049 2.423469 18 H 2.685413 2.154074 3.401960 3.874557 3.409442 19 H 4.603032 3.409370 3.876339 3.399073 2.156564 20 H 5.309656 3.899751 3.408406 2.160845 1.086355 21 H 4.576092 3.407862 2.147325 1.087113 2.157801 22 H 2.635567 2.150427 1.086167 2.161361 3.412207 23 H 2.482327 3.892022 4.768831 6.119468 6.695800 24 H 3.072030 4.343213 5.073931 6.414548 7.073060 25 H 3.552299 4.639266 5.920055 7.063156 7.180045 26 H 4.418002 5.696020 6.793106 8.064048 8.405545 27 H 4.619202 5.569659 6.550384 7.678187 7.975580 28 H 5.088902 5.956725 7.166975 8.203858 8.237311 16 17 18 19 20 16 C 0.000000 17 C 1.395944 0.000000 18 H 2.160436 1.086654 0.000000 19 H 1.087215 2.149551 2.480546 0.000000 20 H 2.158604 3.408618 4.308316 2.489707 0.000000 21 H 3.397892 3.875145 4.961623 4.301094 2.490425 22 H 3.875193 3.399050 4.291751 4.962280 4.311151 23 H 6.102998 4.745141 4.564954 6.857749 7.780318 24 H 6.574974 5.269492 5.172793 7.362527 8.142305 25 H 6.171913 4.813278 4.115290 6.587802 8.209121 26 H 7.553791 6.171168 5.636389 8.088890 9.468158 27 H 7.205254 5.977049 5.564094 7.720317 8.968349 28 H 7.221930 6.004926 5.306500 7.524435 9.197489 21 22 23 24 25 21 H 0.000000 22 H 2.484092 0.000000 23 H 6.886050 4.602176 0.000000 24 H 7.107126 4.804528 1.772524 0.000000 25 H 8.029521 6.159576 2.492812 3.065759 0.000000 26 H 8.926428 6.780685 2.543580 2.471804 1.761113 27 H 8.495747 6.601891 3.833341 2.648785 3.069252 28 H 9.146665 7.429961 4.342293 3.814473 2.485351 26 27 28 26 H 0.000000 27 H 2.486826 0.000000 28 H 2.518806 1.761153 0.000000 Stoichiometry C12H15N Framework group C1[X(C12H15N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.582011 0.783450 0.225790 2 6 0 3.382989 -0.374205 -0.763318 3 6 0 2.328146 -1.378388 -0.251652 4 6 0 1.029132 -0.677305 0.087246 5 6 0 1.183538 0.494587 1.040679 6 6 0 2.253195 1.488456 0.534761 7 1 0 2.400440 2.278751 1.280904 8 1 0 1.881947 1.980465 -0.375063 9 1 0 1.514008 0.090296 2.009928 10 1 0 0.227145 0.996424 1.205916 11 7 0 -0.052579 -1.108976 -0.440012 12 6 0 -1.306367 -0.490322 -0.238823 13 6 0 -2.308421 -1.180346 0.463070 14 6 0 -3.578224 -0.624991 0.603999 15 6 0 -3.880221 0.613429 0.029886 16 6 0 -2.894302 1.292023 -0.687430 17 6 0 -1.615615 0.748534 -0.822469 18 1 0 -0.852860 1.270209 -1.394200 19 1 0 -3.117481 2.251765 -1.146912 20 1 0 -4.874269 1.039020 0.134332 21 1 0 -4.339533 -1.166595 1.159777 22 1 0 -2.074409 -2.150512 0.891760 23 1 0 2.127334 -2.163514 -0.985794 24 1 0 2.715759 -1.861601 0.658726 25 1 0 3.055260 0.026221 -1.732873 26 1 0 4.331505 -0.894826 -0.942688 27 1 0 4.011772 0.393351 1.160328 28 1 0 4.306273 1.503844 -0.174487 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0745583 0.4176931 0.3838616 Standard basis: 6-31G(d) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 424 primitive gaussians, 225 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 749.2419316176 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 225 RedAO= T EigKep= 4.63D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106810/Gau-595493.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000557 -0.000286 -0.000665 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -521.063217269 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0099 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 -0.000022612 0.000036422 0.000076410 2 6 0.000104665 -0.000102318 -0.000030883 3 6 -0.000160430 0.000172337 -0.000055727 4 6 0.000207852 0.000053326 0.000193485 5 6 -0.000330663 -0.000118706 -0.000336309 6 6 0.000271479 0.000042544 0.000199597 7 1 0.000039780 0.000022229 -0.000039767 8 1 -0.000079797 0.000003887 -0.000006001 9 1 0.000054820 0.000049185 -0.000072947 10 1 0.000041310 0.000011902 0.000009643 11 7 -0.000111553 0.001765842 0.000098098 12 6 0.000334123 -0.002268523 0.000014434 13 6 -0.000187573 -0.000080239 0.000011415 14 6 -0.000286853 0.000132440 -0.000084424 15 6 0.000297812 -0.000161383 0.000008356 16 6 -0.000062557 -0.000451011 0.000083996 17 6 -0.000221391 0.000895807 -0.000091404 18 1 -0.000011157 -0.000055700 0.000040972 19 1 -0.000012186 0.000018816 -0.000016591 20 1 0.000012770 0.000018093 0.000028611 21 1 0.000042700 0.000009853 0.000005937 22 1 0.000023704 -0.000003538 -0.000033288 23 1 -0.000004521 -0.000024653 0.000038827 24 1 0.000086471 0.000056885 -0.000046463 25 1 -0.000014838 0.000035846 0.000038420 26 1 -0.000001063 -0.000019011 0.000019652 27 1 0.000021275 -0.000022533 -0.000032691 28 1 -0.000031567 -0.000017801 -0.000021361 ------------------------------------------------------------------- Cartesian Forces: Max 0.002268523 RMS 0.000350441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001939371 RMS 0.000177867 Search for a local minimum. Step number 10 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -1.82D-05 DEPred=-1.20D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 5.30D-02 DXNew= 2.3774D+00 1.5898D-01 Trust test= 1.51D+00 RLast= 5.30D-02 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00331 0.00506 0.00520 0.00832 0.01523 Eigenvalues --- 0.02203 0.02802 0.02833 0.02836 0.02856 Eigenvalues --- 0.02857 0.02858 0.02861 0.02878 0.02925 Eigenvalues --- 0.03162 0.03911 0.04137 0.04342 0.04807 Eigenvalues --- 0.04926 0.04995 0.05541 0.05952 0.06176 Eigenvalues --- 0.06913 0.08072 0.08117 0.08144 0.08357 Eigenvalues --- 0.09097 0.09235 0.09492 0.12095 0.12442 Eigenvalues --- 0.15578 0.15972 0.16002 0.16008 0.16030 Eigenvalues --- 0.16299 0.16660 0.17832 0.22015 0.22333 Eigenvalues --- 0.22562 0.23939 0.25868 0.27659 0.27898 Eigenvalues --- 0.28125 0.29085 0.30593 0.31223 0.31383 Eigenvalues --- 0.31863 0.31888 0.31899 0.31921 0.31958 Eigenvalues --- 0.31988 0.32040 0.32139 0.32274 0.33037 Eigenvalues --- 0.33202 0.33220 0.33259 0.33280 0.34309 Eigenvalues --- 0.50295 0.50597 0.52872 0.56589 0.57145 Eigenvalues --- 0.58360 0.83780 0.85358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-2.40364076D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.62063 0.04432 -1.41382 0.80139 -0.00587 RFO-DIIS coefs: -0.04665 Iteration 1 RMS(Cart)= 0.02197114 RMS(Int)= 0.00014386 Iteration 2 RMS(Cart)= 0.00026537 RMS(Int)= 0.00000456 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90189 -0.00001 -0.00000 -0.00008 -0.00008 2.90181 R2 2.90198 0.00003 -0.00005 -0.00003 -0.00008 2.90189 R3 2.07890 0.00004 0.00011 -0.00002 0.00009 2.07899 R4 2.07332 0.00004 0.00007 -0.00002 0.00004 2.07336 R5 2.91709 -0.00009 0.00032 -0.00024 0.00007 2.91716 R6 2.07679 0.00005 0.00003 0.00002 0.00005 2.07684 R7 2.07259 0.00002 0.00006 -0.00004 0.00001 2.07261 R8 2.86205 -0.00014 -0.00055 0.00001 -0.00054 2.86151 R9 2.06639 0.00004 0.00010 -0.00006 0.00004 2.06643 R10 2.08087 0.00006 -0.00023 0.00021 -0.00002 2.08084 R11 2.86978 0.00024 0.00103 0.00008 0.00110 2.87088 R12 2.41592 -0.00010 -0.00100 0.00010 -0.00090 2.41503 R13 2.92016 -0.00021 -0.00010 -0.00046 -0.00056 2.91960 R14 2.08051 0.00006 -0.00003 0.00005 0.00002 2.08053 R15 2.06476 0.00001 0.00009 0.00007 0.00016 2.06492 R16 2.07266 0.00004 -0.00005 0.00008 0.00003 2.07269 R17 2.07670 0.00006 0.00006 -0.00003 0.00003 2.07673 R18 2.66926 -0.00194 0.00110 -0.00272 -0.00162 2.66764 R19 2.65431 -0.00020 -0.00062 0.00012 -0.00050 2.65381 R20 2.65306 0.00044 0.00037 0.00065 0.00101 2.65407 R21 2.63255 -0.00003 0.00031 0.00010 0.00041 2.63295 R22 2.05256 0.00002 -0.00002 0.00006 0.00004 2.05260 R23 2.64190 -0.00031 -0.00010 -0.00036 -0.00046 2.64144 R24 2.05435 0.00004 0.00015 -0.00006 0.00009 2.05444 R25 2.63687 0.00007 0.00014 0.00021 0.00035 2.63722 R26 2.05291 0.00002 -0.00001 -0.00001 -0.00003 2.05289 R27 2.63795 -0.00041 0.00013 -0.00063 -0.00050 2.63745 R28 2.05454 0.00002 0.00002 0.00004 0.00006 2.05460 R29 2.05348 0.00003 -0.00004 -0.00002 -0.00006 2.05342 A1 1.94286 0.00002 -0.00013 -0.00008 -0.00021 1.94265 A2 1.90761 0.00001 -0.00021 0.00016 -0.00005 1.90756 A3 1.92363 -0.00001 -0.00013 0.00020 0.00007 1.92369 A4 1.90701 -0.00004 0.00024 -0.00005 0.00019 1.90720 A5 1.92109 0.00002 0.00030 -0.00018 0.00012 1.92122 A6 1.85967 -0.00000 -0.00007 -0.00004 -0.00012 1.85956 A7 1.94494 -0.00005 -0.00031 0.00008 -0.00024 1.94470 A8 1.90945 0.00004 0.00010 -0.00008 0.00002 1.90947 A9 1.92955 0.00001 0.00014 0.00010 0.00024 1.92979 A10 1.90252 -0.00003 -0.00014 -0.00004 -0.00017 1.90234 A11 1.91387 0.00004 0.00013 0.00002 0.00015 1.91402 A12 1.86144 -0.00001 0.00010 -0.00008 0.00002 1.86146 A13 1.93814 0.00009 -0.00041 0.00128 0.00087 1.93901 A14 1.94984 -0.00003 0.00003 0.00001 0.00004 1.94988 A15 1.89543 0.00002 -0.00028 0.00013 -0.00015 1.89528 A16 1.90190 -0.00001 0.00017 -0.00005 0.00012 1.90202 A17 1.89658 -0.00009 0.00005 -0.00102 -0.00096 1.89562 A18 1.88035 0.00002 0.00046 -0.00044 0.00002 1.88037 A19 1.99379 -0.00004 0.00136 -0.00011 0.00125 1.99504 A20 2.06818 -0.00007 0.00085 0.00016 0.00102 2.06920 A21 2.22121 0.00012 -0.00224 -0.00005 -0.00227 2.21894 A22 1.94030 -0.00005 0.00039 0.00014 0.00052 1.94082 A23 1.87535 0.00004 0.00122 -0.00024 0.00098 1.87633 A24 1.93947 -0.00002 -0.00202 -0.00002 -0.00203 1.93744 A25 1.89297 0.00000 0.00043 0.00034 0.00077 1.89375 A26 1.93908 0.00006 -0.00016 0.00021 0.00006 1.93913 A27 1.87367 -0.00004 0.00023 -0.00046 -0.00023 1.87344 A28 1.94935 0.00003 0.00021 0.00037 0.00058 1.94993 A29 1.92997 0.00002 0.00026 -0.00022 0.00004 1.93001 A30 1.90846 -0.00003 0.00002 -0.00024 -0.00022 1.90825 A31 1.91095 -0.00007 -0.00048 0.00008 -0.00040 1.91055 A32 1.90198 0.00005 -0.00015 0.00022 0.00007 1.90205 A33 1.86082 0.00000 0.00013 -0.00023 -0.00010 1.86072 A34 2.14648 -0.00021 -0.00050 0.00008 -0.00041 2.14606 A35 2.08203 -0.00025 0.00340 -0.00087 0.00253 2.08456 A36 2.12092 0.00039 -0.00412 0.00162 -0.00250 2.11841 A37 2.07612 -0.00014 0.00068 -0.00070 -0.00002 2.07610 A38 2.10016 0.00005 -0.00070 0.00041 -0.00029 2.09987 A39 2.07410 -0.00002 0.00124 -0.00036 0.00088 2.07498 A40 2.10893 -0.00003 -0.00054 -0.00005 -0.00059 2.10834 A41 2.10423 0.00003 0.00059 -0.00009 0.00050 2.10473 A42 2.08454 -0.00003 -0.00040 -0.00009 -0.00049 2.08405 A43 2.09439 -0.00000 -0.00018 0.00017 -0.00001 2.09438 A44 2.08205 0.00003 -0.00018 -0.00004 -0.00022 2.08183 A45 2.10042 -0.00003 -0.00032 0.00023 -0.00009 2.10033 A46 2.10068 0.00000 0.00051 -0.00019 0.00032 2.10099 A47 2.10319 0.00001 -0.00006 0.00009 0.00003 2.10323 A48 2.09614 -0.00001 0.00012 -0.00012 0.00000 2.09615 A49 2.08385 0.00001 -0.00006 0.00003 -0.00003 2.08381 A50 2.10031 0.00002 -0.00027 0.00032 0.00005 2.10035 A51 2.08029 -0.00006 -0.00062 -0.00027 -0.00088 2.07941 A52 2.10245 0.00004 0.00091 -0.00006 0.00085 2.10329 D1 -0.96718 0.00006 -0.00208 0.00102 -0.00105 -0.96823 D2 1.13792 0.00002 -0.00238 0.00097 -0.00141 1.13650 D3 -3.10034 0.00004 -0.00212 0.00088 -0.00124 -3.10158 D4 1.14098 0.00004 -0.00199 0.00101 -0.00098 1.13999 D5 -3.03711 -0.00001 -0.00230 0.00096 -0.00134 -3.03845 D6 -0.99218 0.00001 -0.00204 0.00087 -0.00117 -0.99335 D7 -3.10399 0.00003 -0.00228 0.00117 -0.00111 -3.10510 D8 -0.99889 -0.00001 -0.00259 0.00112 -0.00147 -1.00036 D9 1.04604 0.00001 -0.00233 0.00102 -0.00130 1.04474 D10 0.95774 0.00004 0.00050 0.00035 0.00085 0.95860 D11 3.09052 -0.00001 0.00021 0.00055 0.00077 3.09128 D12 -1.14885 -0.00002 0.00053 0.00000 0.00054 -1.14832 D13 -1.15077 0.00004 0.00068 0.00024 0.00092 -1.14984 D14 0.98201 -0.00001 0.00039 0.00044 0.00084 0.98284 D15 3.02582 -0.00002 0.00072 -0.00011 0.00061 3.02643 D16 3.09601 0.00006 0.00045 0.00043 0.00088 3.09689 D17 -1.05440 0.00000 0.00017 0.00063 0.00079 -1.05361 D18 0.98941 -0.00001 0.00049 0.00008 0.00056 0.98998 D19 0.93881 -0.00001 0.00078 -0.00156 -0.00078 0.93803 D20 3.06610 0.00001 0.00073 -0.00071 0.00002 3.06612 D21 -1.14561 0.00003 0.00113 -0.00116 -0.00002 -1.14563 D22 -1.17035 -0.00001 0.00094 -0.00148 -0.00054 -1.17089 D23 0.95694 0.00002 0.00090 -0.00063 0.00026 0.95720 D24 3.02841 0.00003 0.00130 -0.00108 0.00022 3.02863 D25 3.08099 -0.00000 0.00083 -0.00137 -0.00054 3.08045 D26 -1.07491 0.00002 0.00078 -0.00052 0.00026 -1.07465 D27 0.99656 0.00003 0.00119 -0.00097 0.00022 0.99678 D28 -0.92703 -0.00000 0.00160 0.00183 0.00343 -0.92360 D29 2.21072 0.00003 0.00068 0.00198 0.00268 2.21340 D30 -3.08203 -0.00001 0.00172 0.00100 0.00271 -3.07933 D31 0.05572 0.00002 0.00079 0.00115 0.00196 0.05768 D32 1.15671 0.00003 0.00105 0.00212 0.00315 1.15986 D33 -1.98873 0.00006 0.00012 0.00227 0.00241 -1.98632 D34 0.91652 -0.00001 -0.00300 -0.00123 -0.00424 0.91228 D35 -1.15227 -0.00001 -0.00450 -0.00157 -0.00608 -1.15835 D36 3.08593 0.00002 -0.00439 -0.00087 -0.00527 3.08067 D37 -2.22083 -0.00005 -0.00204 -0.00140 -0.00343 -2.22426 D38 1.99356 -0.00005 -0.00354 -0.00174 -0.00526 1.98830 D39 -0.05142 -0.00002 -0.00343 -0.00103 -0.00446 -0.05588 D40 -3.08945 -0.00020 -0.00689 -0.00102 -0.00791 -3.09736 D41 0.04774 -0.00016 -0.00789 -0.00085 -0.00875 0.03899 D42 -0.91834 -0.00002 0.00242 -0.00035 0.00208 -0.91626 D43 -3.06199 -0.00001 0.00229 -0.00037 0.00192 -3.06007 D44 1.19204 -0.00000 0.00249 -0.00026 0.00223 1.19426 D45 1.13982 0.00001 0.00441 -0.00036 0.00406 1.14387 D46 -1.00384 0.00002 0.00428 -0.00038 0.00390 -0.99994 D47 -3.03300 0.00002 0.00448 -0.00027 0.00421 -3.02879 D48 -3.08798 -0.00000 0.00487 -0.00058 0.00429 -3.08369 D49 1.05156 0.00000 0.00474 -0.00061 0.00413 1.05569 D50 -0.97760 0.00001 0.00494 -0.00050 0.00444 -0.97316 D51 -1.98892 0.00018 0.03826 0.00055 0.03881 -1.95011 D52 1.25110 0.00022 0.03873 -0.00000 0.03873 1.28983 D53 -3.07348 -0.00000 0.00359 -0.00105 0.00255 -3.07093 D54 0.06842 0.00002 0.00301 -0.00066 0.00236 0.07077 D55 -0.02776 -0.00001 0.00286 -0.00038 0.00248 -0.02528 D56 3.11413 0.00002 0.00228 0.00001 0.00229 3.11642 D57 3.06050 -0.00006 -0.00199 0.00056 -0.00142 3.05909 D58 -0.06306 -0.00001 -0.00367 0.00139 -0.00227 -0.06533 D59 0.01701 -0.00002 -0.00166 0.00002 -0.00164 0.01537 D60 -3.10655 0.00003 -0.00335 0.00085 -0.00250 -3.10905 D61 0.02004 0.00002 -0.00185 0.00038 -0.00148 0.01856 D62 -3.12956 0.00001 -0.00089 0.00014 -0.00076 -3.13032 D63 -3.12186 -0.00000 -0.00126 -0.00002 -0.00128 -3.12314 D64 0.01173 -0.00002 -0.00031 -0.00026 -0.00056 0.01116 D65 -0.00112 -0.00001 -0.00039 0.00000 -0.00039 -0.00152 D66 3.13184 -0.00003 0.00069 -0.00053 0.00016 3.13200 D67 -3.13466 0.00000 -0.00136 0.00024 -0.00111 -3.13578 D68 -0.00170 -0.00001 -0.00027 -0.00029 -0.00056 -0.00226 D69 -0.00969 -0.00001 0.00159 -0.00036 0.00123 -0.00846 D70 3.13200 -0.00000 0.00168 -0.00016 0.00152 3.13353 D71 3.14053 0.00001 0.00052 0.00017 0.00068 3.14121 D72 -0.00096 0.00001 0.00061 0.00037 0.00097 0.00001 D73 0.00162 0.00002 -0.00055 0.00034 -0.00021 0.00142 D74 3.12495 -0.00002 0.00114 -0.00050 0.00065 3.12560 D75 -3.14007 0.00002 -0.00064 0.00015 -0.00049 -3.14056 D76 -0.01674 -0.00003 0.00105 -0.00070 0.00036 -0.01638 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.100465 0.001800 NO RMS Displacement 0.021994 0.001200 NO Predicted change in Energy=-1.173101D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110493 -0.519638 -0.060824 2 6 0 0.374242 -0.848509 1.415745 3 6 0 1.721319 -0.263839 1.891713 4 6 0 1.802343 1.221033 1.606175 5 6 0 1.514736 1.596843 0.162558 6 6 0 0.175339 0.993290 -0.315693 7 1 0 0.036206 1.211038 -1.381638 8 1 0 -0.649578 1.487555 0.216212 9 1 0 2.325630 1.181576 -0.455611 10 1 0 1.527095 2.681439 0.030212 11 7 0 2.090337 2.013052 2.566899 12 6 0 2.139447 3.415902 2.417316 13 6 0 3.375347 4.076705 2.507017 14 6 0 3.435269 5.467393 2.446396 15 6 0 2.267519 6.224821 2.318029 16 6 0 1.035409 5.573122 2.248944 17 6 0 0.967140 4.179944 2.296972 18 1 0 0.006796 3.673012 2.258112 19 1 0 0.118135 6.149474 2.156580 20 1 0 2.318271 7.309314 2.280103 21 1 0 4.400891 5.963230 2.506720 22 1 0 4.279123 3.485655 2.623882 23 1 0 1.879125 -0.429467 2.961023 24 1 0 2.535032 -0.770769 1.350057 25 1 0 -0.434401 -0.432138 2.032652 26 1 0 0.365388 -1.933417 1.576413 27 1 0 0.861344 -1.025687 -0.685704 28 1 0 -0.867126 -0.911767 -0.367893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535570 0.000000 3 C 2.544129 1.543697 0.000000 4 C 2.944686 2.521654 1.514246 0.000000 5 C 2.549763 2.975055 2.548488 1.519204 0.000000 6 C 1.535615 2.535677 2.973729 2.528356 1.544987 7 H 2.178373 3.490179 3.966068 3.470787 2.172426 8 H 2.164089 2.818560 3.390551 2.831069 2.167736 9 H 2.820784 3.380996 2.822118 2.127522 1.100967 10 H 3.501705 3.963496 3.489638 2.166150 1.092711 11 N 4.152015 3.529684 2.403390 1.277977 2.507071 12 C 5.074081 4.722742 3.740532 2.364114 2.963642 13 C 6.195115 5.869859 4.685588 3.382414 3.886911 14 C 7.292794 7.093853 6.007689 4.626445 4.887282 15 C 7.469902 7.377711 6.525549 5.075532 5.160516 16 C 6.581203 6.509125 5.887971 4.465649 4.515923 17 C 5.327205 5.139399 4.525509 3.151177 3.395290 18 H 4.792341 4.613973 4.309598 3.108249 3.312961 19 H 7.028087 7.041747 6.615961 5.237274 5.162662 20 H 8.464438 8.430684 7.606566 6.147156 6.145079 21 H 8.187025 7.987736 6.806962 5.481958 5.735008 22 H 6.373970 5.957573 4.597515 3.506947 4.155426 23 H 3.502535 2.197307 1.093508 2.136740 3.474208 24 H 2.816388 2.163186 1.101135 2.137686 2.838440 25 H 2.164996 1.099018 2.166867 2.813873 3.378335 26 H 2.178139 1.096776 2.173810 3.466451 3.972748 27 H 1.100153 2.164428 2.821888 3.344539 2.832690 28 H 1.097177 2.174019 3.496524 3.946118 3.499682 6 7 8 9 10 6 C 0.000000 7 H 1.096819 0.000000 8 H 1.098958 1.760649 0.000000 9 H 2.163049 2.469788 3.065426 0.000000 10 H 2.190146 2.525499 2.489550 1.767277 0.000000 11 N 3.607834 4.522568 3.648152 3.143610 2.683051 12 C 4.146818 4.870020 4.042529 3.644253 2.571512 13 C 5.264522 5.872270 5.305800 4.273271 3.390777 14 C 6.186589 6.657630 6.123628 5.293503 4.152183 15 C 6.219536 6.618483 5.947167 5.755934 4.282277 16 C 5.319017 5.762579 4.864468 5.316480 3.677820 17 C 4.196156 4.818009 3.767267 4.290969 2.774395 18 H 3.719380 4.394311 3.062092 4.352992 2.873685 19 H 5.718535 6.075677 5.107632 6.031301 4.305099 20 H 7.156988 7.470284 6.852785 6.710689 5.206266 21 H 7.107855 7.533467 7.126383 5.995525 5.016169 22 H 5.629745 6.262621 5.837926 4.313722 3.866207 23 H 3.957776 4.994628 4.195629 3.803711 4.288509 24 H 3.384491 4.199267 4.065387 2.667572 3.830883 25 H 2.813956 3.818229 2.651599 4.051333 4.189462 26 H 3.490243 4.329668 3.818816 4.204148 5.003718 27 H 2.164204 2.483569 3.068016 2.658776 3.833868 28 H 2.172257 2.519918 2.478961 3.818832 4.336117 11 12 13 14 15 11 N 0.000000 12 C 1.411656 0.000000 13 C 2.431769 1.404336 0.000000 14 C 3.708886 2.426648 1.393298 0.000000 15 C 4.222834 2.813590 2.424335 1.397789 0.000000 16 C 3.726669 2.429166 2.789476 2.410289 1.395557 17 C 2.455575 1.404474 2.419554 2.787744 2.423418 18 H 2.681782 2.153985 3.401773 3.874234 3.409720 19 H 4.600862 3.409707 3.876675 3.398913 2.156756 20 H 5.308916 3.899931 3.408615 2.160558 1.086342 21 H 4.576700 3.407493 2.147258 1.087160 2.157616 22 H 2.638672 2.150756 1.086190 2.161222 3.412203 23 H 2.483112 3.892331 4.769736 6.120407 6.696554 24 H 3.070524 4.338633 5.053978 6.397426 7.067306 25 H 3.555092 4.645435 5.921898 7.067532 7.190057 26 H 4.419404 5.698211 6.785827 8.059345 8.409813 27 H 4.617769 5.566865 6.522890 7.654753 7.973056 28 H 5.090595 5.960334 7.151821 8.192956 8.244457 16 17 18 19 20 16 C 0.000000 17 C 1.395677 0.000000 18 H 2.160682 1.086623 0.000000 19 H 1.087247 2.149318 2.481042 0.000000 20 H 2.158950 3.408635 4.308839 2.490198 0.000000 21 H 3.397808 3.874887 4.961348 4.301080 2.490101 22 H 3.875536 3.399727 4.292048 4.962674 4.310858 23 H 6.103277 4.745455 4.563993 6.857892 7.781081 24 H 6.580412 5.278683 5.192661 7.374391 8.136320 25 H 6.186298 4.827575 4.134942 6.605927 8.220007 26 H 7.566330 6.185022 5.659094 8.107457 9.472962 27 H 7.224039 6.000512 5.610177 7.753314 8.966097 28 H 7.247156 6.032541 5.355356 7.563387 9.205694 21 22 23 24 25 21 H 0.000000 22 H 2.483331 0.000000 23 H 6.887108 4.604544 0.000000 24 H 7.082799 4.773010 1.772544 0.000000 25 H 8.031533 6.157594 2.492847 3.065638 0.000000 26 H 8.916714 6.766155 2.543701 2.471911 1.761151 27 H 8.459606 6.556431 3.832751 2.647743 3.069318 28 H 9.125842 7.400806 4.342372 3.813911 2.485942 26 27 28 26 H 0.000000 27 H 2.487393 0.000000 28 H 2.518569 1.761133 0.000000 Stoichiometry C12H15N Framework group C1[X(C12H15N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.582809 0.782160 0.240902 2 6 0 3.387536 -0.364530 -0.761567 3 6 0 2.328923 -1.372754 -0.265761 4 6 0 1.029164 -0.674787 0.075431 5 6 0 1.179039 0.489765 1.039453 6 6 0 2.253349 1.486082 0.549355 7 1 0 2.397503 2.268733 1.304132 8 1 0 1.888276 1.987785 -0.357687 9 1 0 1.500460 0.078114 2.008659 10 1 0 0.221496 0.991119 1.199992 11 7 0 -0.051224 -1.100458 -0.458228 12 6 0 -1.305438 -0.488084 -0.246765 13 6 0 -2.291746 -1.169686 0.484517 14 6 0 -3.563258 -0.619629 0.632763 15 6 0 -3.882260 0.604906 0.038990 16 6 0 -2.911231 1.275932 -0.705595 17 6 0 -1.631454 0.737953 -0.849338 18 1 0 -0.879801 1.253032 -1.441336 19 1 0 -3.147201 2.225601 -1.179465 20 1 0 -4.877634 1.025723 0.149812 21 1 0 -4.312392 -1.154967 1.210801 22 1 0 -2.045410 -2.129120 0.930178 23 1 0 2.130771 -2.149862 -1.009130 24 1 0 2.711580 -1.865984 0.641321 25 1 0 3.064814 0.046634 -1.728333 26 1 0 4.336299 -0.884337 -0.942030 27 1 0 4.006465 0.381314 1.173734 28 1 0 4.310748 1.505446 -0.147376 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0730543 0.4167928 0.3845258 Standard basis: 6-31G(d) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 424 primitive gaussians, 225 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 749.1725867600 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 225 RedAO= T EigKep= 4.63D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106810/Gau-595493.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000074 -0.000372 -0.000827 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -521.063232714 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0099 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 -0.000001224 -0.000014416 0.000042996 2 6 0.000148635 -0.000036401 0.000022292 3 6 -0.000292130 0.000042827 -0.000055183 4 6 -0.000013441 0.000061070 -0.000353089 5 6 -0.000146511 -0.000117600 -0.000056894 6 6 0.000167348 0.000035486 0.000161500 7 1 0.000015873 0.000011561 -0.000028779 8 1 -0.000050837 0.000004701 -0.000001321 9 1 0.000034241 0.000020746 -0.000046638 10 1 0.000021703 -0.000003921 -0.000054617 11 7 0.000228631 0.001270349 0.000355952 12 6 -0.000207163 -0.001446292 -0.000002305 13 6 -0.000115592 0.000033499 0.000009892 14 6 -0.000163209 0.000108854 -0.000068145 15 6 0.000231287 -0.000178454 0.000005602 16 6 -0.000032527 -0.000335094 0.000042871 17 6 0.000105353 0.000533746 -0.000041548 18 1 -0.000042194 -0.000027695 0.000045322 19 1 0.000003908 0.000011288 -0.000005347 20 1 -0.000011784 0.000020961 0.000012481 21 1 0.000020733 0.000009685 0.000000325 22 1 0.000001934 -0.000023967 0.000012022 23 1 0.000015850 -0.000019686 0.000029184 24 1 0.000103466 0.000034371 -0.000024564 25 1 -0.000021420 0.000016866 0.000022520 26 1 0.000013875 -0.000006560 0.000012207 27 1 0.000008580 -0.000013095 -0.000022971 28 1 -0.000023385 0.000007171 -0.000013766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001446292 RMS 0.000240463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001300923 RMS 0.000125305 Search for a local minimum. Step number 11 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -1.54D-05 DEPred=-1.17D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.97D-02 DXNew= 2.3774D+00 1.7908D-01 Trust test= 1.32D+00 RLast= 5.97D-02 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00269 0.00506 0.00525 0.00801 0.01535 Eigenvalues --- 0.02202 0.02810 0.02836 0.02838 0.02856 Eigenvalues --- 0.02857 0.02858 0.02861 0.02865 0.02957 Eigenvalues --- 0.03155 0.03915 0.04126 0.04304 0.04770 Eigenvalues --- 0.04807 0.04976 0.05545 0.05936 0.06185 Eigenvalues --- 0.06916 0.08077 0.08113 0.08147 0.08357 Eigenvalues --- 0.09085 0.09238 0.09528 0.12087 0.12469 Eigenvalues --- 0.15440 0.15976 0.16006 0.16008 0.16042 Eigenvalues --- 0.16232 0.16640 0.17270 0.22016 0.22386 Eigenvalues --- 0.22535 0.23981 0.25309 0.27599 0.27895 Eigenvalues --- 0.28125 0.29173 0.30881 0.31130 0.31353 Eigenvalues --- 0.31863 0.31883 0.31899 0.31918 0.31955 Eigenvalues --- 0.31986 0.32033 0.32138 0.32280 0.32971 Eigenvalues --- 0.33202 0.33224 0.33247 0.33287 0.33546 Eigenvalues --- 0.46698 0.50667 0.52318 0.56538 0.57327 Eigenvalues --- 0.57918 0.69152 0.85468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-1.02046479D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.33254 -2.00000 0.06578 1.30611 -0.68549 RFO-DIIS coefs: -0.03846 0.01952 Iteration 1 RMS(Cart)= 0.01828754 RMS(Int)= 0.00009738 Iteration 2 RMS(Cart)= 0.00017132 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90181 -0.00003 -0.00005 -0.00009 -0.00014 2.90166 R2 2.90189 0.00002 -0.00004 0.00006 0.00001 2.90191 R3 2.07899 0.00003 0.00001 0.00009 0.00011 2.07909 R4 2.07336 0.00002 0.00000 0.00004 0.00005 2.07341 R5 2.91716 -0.00016 -0.00042 -0.00027 -0.00069 2.91647 R6 2.07684 0.00003 0.00006 0.00006 0.00012 2.07696 R7 2.07261 0.00001 -0.00005 0.00005 0.00001 2.07261 R8 2.86151 -0.00003 -0.00003 -0.00013 -0.00016 2.86135 R9 2.06643 0.00003 -0.00003 0.00017 0.00014 2.06657 R10 2.08084 0.00007 0.00028 -0.00000 0.00028 2.08112 R11 2.87088 0.00003 -0.00005 0.00031 0.00027 2.87115 R12 2.41503 0.00027 0.00015 -0.00004 0.00011 2.41513 R13 2.91960 -0.00013 -0.00056 -0.00022 -0.00079 2.91882 R14 2.08053 0.00004 0.00004 0.00007 0.00012 2.08064 R15 2.06492 0.00000 0.00015 -0.00000 0.00014 2.06507 R16 2.07269 0.00003 0.00012 -0.00002 0.00010 2.07279 R17 2.07673 0.00004 -0.00005 0.00016 0.00011 2.07684 R18 2.66764 -0.00130 -0.00201 -0.00098 -0.00300 2.66465 R19 2.65381 -0.00007 -0.00021 0.00005 -0.00017 2.65364 R20 2.65407 0.00006 0.00030 0.00016 0.00046 2.65453 R21 2.63295 -0.00005 0.00018 0.00007 0.00025 2.63320 R22 2.05260 0.00002 0.00010 -0.00001 0.00009 2.05269 R23 2.64144 -0.00027 -0.00059 -0.00022 -0.00081 2.64063 R24 2.05444 0.00002 -0.00003 0.00013 0.00009 2.05453 R25 2.63722 0.00002 0.00017 0.00016 0.00033 2.63755 R26 2.05289 0.00002 0.00002 0.00003 0.00005 2.05294 R27 2.63745 -0.00031 -0.00075 -0.00017 -0.00092 2.63653 R28 2.05460 0.00000 0.00005 -0.00004 0.00001 2.05461 R29 2.05342 0.00005 0.00001 0.00015 0.00017 2.05359 A1 1.94265 0.00001 -0.00011 -0.00019 -0.00030 1.94235 A2 1.90756 0.00001 0.00015 0.00009 0.00024 1.90780 A3 1.92369 0.00000 0.00026 -0.00012 0.00015 1.92384 A4 1.90720 -0.00003 -0.00000 0.00020 0.00020 1.90740 A5 1.92122 0.00001 -0.00022 -0.00002 -0.00024 1.92097 A6 1.85956 -0.00000 -0.00007 0.00005 -0.00002 1.85953 A7 1.94470 -0.00005 0.00002 -0.00014 -0.00011 1.94459 A8 1.90947 0.00002 -0.00009 -0.00003 -0.00012 1.90935 A9 1.92979 0.00001 0.00020 0.00008 0.00028 1.93007 A10 1.90234 -0.00001 -0.00006 0.00005 -0.00001 1.90233 A11 1.91402 0.00003 -0.00002 -0.00002 -0.00004 1.91398 A12 1.86146 -0.00001 -0.00005 0.00006 0.00001 1.86147 A13 1.93901 0.00009 0.00146 0.00049 0.00195 1.94097 A14 1.94988 -0.00003 0.00007 -0.00006 0.00000 1.94989 A15 1.89528 0.00004 0.00014 0.00018 0.00033 1.89561 A16 1.90202 -0.00002 -0.00005 0.00004 -0.00001 1.90201 A17 1.89562 -0.00008 -0.00122 -0.00058 -0.00180 1.89382 A18 1.88037 -0.00000 -0.00050 -0.00012 -0.00062 1.87975 A19 1.99504 -0.00004 0.00015 0.00046 0.00061 1.99565 A20 2.06920 -0.00018 0.00022 -0.00034 -0.00013 2.06907 A21 2.21894 0.00022 -0.00035 -0.00012 -0.00048 2.21846 A22 1.94082 -0.00004 -0.00014 0.00012 -0.00001 1.94081 A23 1.87633 0.00003 0.00027 0.00034 0.00061 1.87694 A24 1.93744 0.00003 -0.00032 -0.00011 -0.00044 1.93701 A25 1.89375 -0.00000 0.00055 -0.00003 0.00051 1.89426 A26 1.93913 0.00002 0.00013 -0.00016 -0.00004 1.93910 A27 1.87344 -0.00003 -0.00047 -0.00015 -0.00062 1.87283 A28 1.94993 0.00002 0.00060 -0.00002 0.00058 1.95051 A29 1.93001 -0.00001 -0.00021 -0.00002 -0.00023 1.92978 A30 1.90825 -0.00000 -0.00022 0.00015 -0.00007 1.90818 A31 1.91055 -0.00004 -0.00013 -0.00025 -0.00038 1.91017 A32 1.90205 0.00003 0.00015 0.00012 0.00027 1.90231 A33 1.86072 0.00000 -0.00023 0.00002 -0.00020 1.86051 A34 2.14606 -0.00022 -0.00136 0.00016 -0.00120 2.14486 A35 2.08456 -0.00027 0.00005 0.00068 0.00073 2.08529 A36 2.11841 0.00037 0.00042 -0.00054 -0.00013 2.11829 A37 2.07610 -0.00010 -0.00042 -0.00014 -0.00055 2.07555 A38 2.09987 0.00007 0.00028 0.00011 0.00039 2.10026 A39 2.07498 -0.00006 -0.00005 0.00007 0.00002 2.07499 A40 2.10834 -0.00002 -0.00023 -0.00018 -0.00041 2.10793 A41 2.10473 -0.00004 -0.00012 0.00002 -0.00010 2.10463 A42 2.08405 0.00002 -0.00005 -0.00009 -0.00014 2.08391 A43 2.09438 0.00002 0.00017 0.00008 0.00025 2.09463 A44 2.08183 0.00002 -0.00002 -0.00011 -0.00013 2.08171 A45 2.10033 -0.00000 0.00017 0.00005 0.00021 2.10054 A46 2.10099 -0.00002 -0.00015 0.00006 -0.00009 2.10091 A47 2.10323 0.00003 0.00011 0.00016 0.00027 2.10350 A48 2.09615 -0.00003 -0.00013 -0.00013 -0.00025 2.09589 A49 2.08381 -0.00000 0.00002 -0.00003 -0.00002 2.08380 A50 2.10035 0.00002 0.00018 -0.00004 0.00013 2.10049 A51 2.07941 -0.00002 -0.00037 -0.00023 -0.00060 2.07881 A52 2.10329 -0.00000 0.00020 0.00027 0.00047 2.10376 D1 -0.96823 0.00005 0.00125 -0.00065 0.00060 -0.96764 D2 1.13650 0.00002 0.00112 -0.00069 0.00043 1.13693 D3 -3.10158 0.00003 0.00112 -0.00058 0.00053 -3.10105 D4 1.13999 0.00003 0.00127 -0.00046 0.00081 1.14081 D5 -3.03845 -0.00000 0.00115 -0.00050 0.00065 -3.03780 D6 -0.99335 0.00001 0.00114 -0.00039 0.00075 -0.99260 D7 -3.10510 0.00003 0.00142 -0.00041 0.00101 -3.10409 D8 -1.00036 0.00000 0.00130 -0.00045 0.00084 -0.99952 D9 1.04474 0.00002 0.00129 -0.00035 0.00095 1.04568 D10 0.95860 0.00003 0.00049 0.00091 0.00140 0.96000 D11 3.09128 -0.00001 0.00060 0.00057 0.00117 3.09245 D12 -1.14832 -0.00002 0.00006 0.00068 0.00074 -1.14758 D13 -1.14984 0.00003 0.00038 0.00078 0.00116 -1.14868 D14 0.98284 -0.00001 0.00048 0.00044 0.00093 0.98377 D15 3.02643 -0.00002 -0.00005 0.00055 0.00050 3.02693 D16 3.09689 0.00004 0.00060 0.00062 0.00122 3.09811 D17 -1.05361 0.00000 0.00070 0.00028 0.00098 -1.05263 D18 0.98998 -0.00001 0.00017 0.00039 0.00055 0.99053 D19 0.93803 -0.00001 -0.00193 -0.00049 -0.00242 0.93561 D20 3.06612 0.00001 -0.00092 -0.00013 -0.00105 3.06507 D21 -1.14563 0.00001 -0.00140 -0.00019 -0.00160 -1.14723 D22 -1.17089 -0.00000 -0.00179 -0.00040 -0.00220 -1.17308 D23 0.95720 0.00002 -0.00077 -0.00004 -0.00082 0.95638 D24 3.02863 0.00002 -0.00126 -0.00011 -0.00137 3.02726 D25 3.08045 -0.00000 -0.00168 -0.00049 -0.00217 3.07827 D26 -1.07465 0.00001 -0.00066 -0.00013 -0.00080 -1.07545 D27 0.99678 0.00002 -0.00115 -0.00020 -0.00135 0.99544 D28 -0.92360 -0.00002 0.00208 0.00159 0.00368 -0.91993 D29 2.21340 0.00000 0.00254 0.00150 0.00403 2.21743 D30 -3.07933 -0.00002 0.00105 0.00131 0.00237 -3.07695 D31 0.05768 -0.00000 0.00151 0.00122 0.00273 0.06041 D32 1.15986 0.00003 0.00236 0.00175 0.00412 1.16398 D33 -1.98632 0.00005 0.00282 0.00166 0.00447 -1.98185 D34 0.91228 -0.00001 -0.00152 -0.00159 -0.00310 0.90918 D35 -1.15835 -0.00000 -0.00228 -0.00182 -0.00409 -1.16244 D36 3.08067 0.00000 -0.00169 -0.00179 -0.00347 3.07719 D37 -2.22426 -0.00003 -0.00199 -0.00149 -0.00350 -2.22776 D38 1.98830 -0.00003 -0.00275 -0.00173 -0.00449 1.98381 D39 -0.05588 -0.00002 -0.00217 -0.00169 -0.00387 -0.05974 D40 -3.09736 -0.00007 -0.00416 -0.00320 -0.00737 -3.10472 D41 0.03899 -0.00005 -0.00367 -0.00330 -0.00696 0.03204 D42 -0.91626 -0.00003 -0.00032 0.00030 -0.00003 -0.91628 D43 -3.06007 -0.00000 -0.00037 0.00050 0.00013 -3.05994 D44 1.19426 0.00000 -0.00011 0.00055 0.00044 1.19470 D45 1.14387 -0.00001 0.00027 0.00076 0.00103 1.14491 D46 -0.99994 0.00001 0.00022 0.00097 0.00119 -0.99875 D47 -3.02879 0.00002 0.00048 0.00101 0.00150 -3.02729 D48 -3.08369 -0.00004 0.00011 0.00047 0.00057 -3.08311 D49 1.05569 -0.00002 0.00006 0.00067 0.00073 1.05642 D50 -0.97316 -0.00002 0.00032 0.00072 0.00104 -0.97213 D51 -1.95011 0.00010 0.01819 0.01323 0.03142 -1.91870 D52 1.28983 0.00011 0.01751 0.01326 0.03077 1.32060 D53 -3.07093 -0.00003 -0.00035 0.00042 0.00006 -3.07087 D54 0.07077 -0.00002 -0.00019 0.00010 -0.00010 0.07067 D55 -0.02528 -0.00002 0.00035 0.00036 0.00071 -0.02457 D56 3.11642 -0.00001 0.00051 0.00004 0.00055 3.11697 D57 3.05909 -0.00002 0.00046 -0.00012 0.00033 3.05942 D58 -0.06533 0.00001 0.00039 -0.00025 0.00013 -0.06521 D59 0.01537 0.00000 -0.00025 -0.00013 -0.00038 0.01499 D60 -3.10905 0.00003 -0.00032 -0.00027 -0.00059 -3.10963 D61 0.01856 0.00002 -0.00019 -0.00030 -0.00049 0.01807 D62 -3.13032 0.00001 -0.00010 -0.00020 -0.00030 -3.13062 D63 -3.12314 0.00001 -0.00035 0.00003 -0.00032 -3.12346 D64 0.01116 -0.00001 -0.00026 0.00013 -0.00013 0.01103 D65 -0.00152 -0.00000 -0.00007 0.00000 -0.00007 -0.00158 D66 3.13200 -0.00002 -0.00033 0.00011 -0.00022 3.13179 D67 -3.13578 0.00001 -0.00016 -0.00010 -0.00026 -3.13604 D68 -0.00226 -0.00000 -0.00042 0.00001 -0.00041 -0.00267 D69 -0.00846 -0.00001 0.00017 0.00023 0.00040 -0.00805 D70 3.13353 -0.00001 0.00040 0.00025 0.00065 3.13417 D71 3.14121 0.00000 0.00043 0.00012 0.00055 -3.14142 D72 0.00001 0.00000 0.00066 0.00013 0.00079 0.00080 D73 0.00142 0.00001 -0.00001 -0.00017 -0.00018 0.00124 D74 3.12560 -0.00002 0.00006 -0.00003 0.00002 3.12562 D75 -3.14056 0.00001 -0.00024 -0.00018 -0.00042 -3.14098 D76 -0.01638 -0.00002 -0.00017 -0.00005 -0.00022 -0.01661 Item Value Threshold Converged? Maximum Force 0.001301 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.084547 0.001800 NO RMS Displacement 0.018302 0.001200 NO Predicted change in Energy=-4.318749D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123227 -0.523771 -0.068920 2 6 0 0.373224 -0.852065 1.410089 3 6 0 1.712064 -0.261030 1.900038 4 6 0 1.792696 1.223709 1.614142 5 6 0 1.516084 1.598943 0.168078 6 6 0 0.184124 0.989609 -0.322119 7 1 0 0.053814 1.207336 -1.389239 8 1 0 -0.647990 1.479966 0.202264 9 1 0 2.334611 1.188850 -0.443558 10 1 0 1.524320 2.683794 0.036873 11 7 0 2.071974 2.016769 2.576654 12 6 0 2.127849 3.417350 2.423194 13 6 0 3.369221 4.070604 2.487708 14 6 0 3.437113 5.460866 2.422836 15 6 0 2.272434 6.225339 2.314588 16 6 0 1.035009 5.581255 2.269894 17 6 0 0.958476 4.189165 2.322711 18 1 0 -0.005587 3.688037 2.302853 19 1 0 0.120005 6.163438 2.192742 20 1 0 2.329211 7.309443 2.273454 21 1 0 4.407042 5.950332 2.463859 22 1 0 4.271442 3.474195 2.588742 23 1 0 1.859199 -0.425442 2.971131 24 1 0 2.534261 -0.764659 1.367900 25 1 0 -0.443867 -0.439812 2.018686 26 1 0 0.368084 -1.937042 1.570472 27 1 0 0.882470 -1.026366 -0.686502 28 1 0 -0.849637 -0.919649 -0.386203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535495 0.000000 3 C 2.543666 1.543330 0.000000 4 C 2.945083 2.522969 1.514162 0.000000 5 C 2.549929 2.975930 2.549038 1.519347 0.000000 6 C 1.535623 2.535363 2.972656 2.528124 1.544571 7 H 2.178254 3.489898 3.965506 3.470486 2.171825 8 H 2.164088 2.817816 3.388711 2.831258 2.167612 9 H 2.821993 3.383546 2.825272 2.128149 1.101028 10 H 3.501817 3.963967 3.489788 2.166022 1.092786 11 N 4.153435 3.532256 2.403271 1.278033 2.506956 12 C 5.075586 4.725780 3.738589 2.361981 2.960812 13 C 6.179087 5.862588 4.674889 3.369476 3.863148 14 C 7.280561 7.089864 5.999101 4.616449 4.867107 15 C 7.473332 7.383411 6.523714 5.073173 5.155881 16 C 6.600965 6.524173 5.893004 4.471276 4.528561 17 C 5.350636 5.156491 4.533298 3.161001 3.415058 18 H 4.835414 4.642526 4.325242 3.127469 3.352172 19 H 7.059312 7.063564 6.625264 5.247247 5.184873 20 H 8.468313 8.436913 7.604760 6.144811 6.140325 21 H 8.165786 7.978391 6.794249 5.467888 5.706385 22 H 6.344651 5.941537 4.580026 3.486936 4.119246 23 H 3.502168 2.197040 1.093582 2.136713 3.474618 24 H 2.817014 2.163215 1.101281 2.136389 2.839520 25 H 2.164889 1.099082 2.166583 2.816589 3.379746 26 H 2.178279 1.096780 2.173457 3.467243 3.973388 27 H 1.100209 2.164580 2.822084 3.344295 2.832671 28 H 1.097201 2.174079 3.496139 3.946807 3.499596 6 7 8 9 10 6 C 0.000000 7 H 1.096873 0.000000 8 H 1.099018 1.760607 0.000000 9 H 2.163109 2.469148 3.065575 0.000000 10 H 2.189809 2.525096 2.489074 1.766987 0.000000 11 N 3.608589 4.522881 3.650218 3.142627 2.682412 12 C 4.148341 4.870362 4.048614 3.636926 2.568439 13 C 5.247143 5.849867 5.298363 4.238779 3.366526 14 C 6.173237 6.638610 6.120995 5.261354 4.130826 15 C 6.223032 6.619740 5.958973 5.742600 4.276705 16 C 5.340950 5.786464 4.891641 5.324003 3.690676 17 C 4.222784 4.846472 3.796945 4.306726 2.794884 18 H 3.769347 4.448477 3.114600 4.389218 2.912694 19 H 5.753011 6.115383 5.146526 6.049883 4.327562 20 H 7.160915 7.471845 6.865593 6.696555 5.200652 21 H 7.085442 7.502864 7.117046 5.951450 4.987046 22 H 5.599326 6.225060 5.820056 4.262507 3.831899 23 H 3.956481 4.993817 4.193234 3.806844 4.288282 24 H 3.384785 4.200381 4.064945 2.671599 3.831898 25 H 2.813713 3.817687 2.650774 4.054026 4.190257 26 H 3.490133 4.329639 3.818422 4.206513 5.004092 27 H 2.164398 2.483936 3.068210 2.659872 3.834127 28 H 2.172104 2.519201 2.478933 3.819489 4.335835 11 12 13 14 15 11 N 0.000000 12 C 1.410071 0.000000 13 C 2.430844 1.404247 0.000000 14 C 3.707974 2.426959 1.393430 0.000000 15 C 4.221484 2.813806 2.424004 1.397359 0.000000 16 C 3.724911 2.429050 2.788917 2.409977 1.395730 17 C 2.454317 1.404716 2.419291 2.787631 2.423335 18 H 2.680367 2.153904 3.401449 3.874209 3.409900 19 H 4.599178 3.409625 3.876128 3.398493 2.156764 20 H 5.307589 3.900174 3.408460 2.160323 1.086369 21 H 4.575826 3.407694 2.147328 1.087209 2.157420 22 H 2.638541 2.150728 1.086239 2.161132 3.411742 23 H 2.482998 3.890946 4.767421 6.118747 6.695872 24 H 3.067757 4.332207 5.032982 6.378495 7.058672 25 H 3.560277 4.653499 5.924819 7.074132 7.203478 26 H 4.421342 5.700301 6.777903 8.054472 8.414555 27 H 4.617767 5.564871 6.499127 7.634027 7.970305 28 H 5.092826 5.963866 7.138680 8.184003 8.251815 16 17 18 19 20 16 C 0.000000 17 C 1.395192 0.000000 18 H 2.160602 1.086711 0.000000 19 H 1.087254 2.148879 2.481029 0.000000 20 H 2.159075 3.408442 4.308912 2.490068 0.000000 21 H 3.397713 3.874821 4.961370 4.300885 2.490144 22 H 3.875031 3.399661 4.291904 4.962185 4.310544 23 H 6.103395 4.746193 4.565603 6.858865 7.780496 24 H 6.582703 5.285370 5.210707 7.382921 8.127312 25 H 6.205113 4.846280 4.160767 6.629567 8.234429 26 H 7.580157 6.200391 5.684851 8.128133 9.478275 27 H 7.240456 6.021869 5.652476 7.782331 8.963265 28 H 7.271072 6.058669 5.401316 7.600084 9.213947 21 22 23 24 25 21 H 0.000000 22 H 2.482989 0.000000 23 H 6.884717 4.601338 0.000000 24 H 7.056879 4.740901 1.772322 0.000000 25 H 8.035138 6.154556 2.492283 3.065664 0.000000 26 H 8.906290 6.749413 2.543660 2.471405 1.761210 27 H 8.427438 6.516703 3.833196 2.649051 3.069407 28 H 9.107808 7.374389 4.342087 3.814664 2.485635 26 27 28 26 H 0.000000 27 H 2.487540 0.000000 28 H 2.519227 1.761182 0.000000 Stoichiometry C12H15N Framework group C1[X(C12H15N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.584350 0.780197 0.253144 2 6 0 3.392703 -0.359602 -0.757734 3 6 0 2.328458 -1.367781 -0.275215 4 6 0 1.028294 -0.670659 0.065786 5 6 0 1.175280 0.488877 1.036501 6 6 0 2.254361 1.484857 0.557641 7 1 0 2.395772 2.263223 1.317432 8 1 0 1.895691 1.992378 -0.348791 9 1 0 1.489214 0.072194 2.006080 10 1 0 0.217769 0.991594 1.193446 11 7 0 -0.050835 -1.093017 -0.473162 12 6 0 -1.304531 -0.485725 -0.254661 13 6 0 -2.276843 -1.160424 0.501182 14 6 0 -3.549717 -0.615505 0.657713 15 6 0 -3.883936 0.596932 0.048693 16 6 0 -2.926777 1.261369 -0.719703 17 6 0 -1.646326 0.728725 -0.872330 18 1 0 -0.905479 1.238287 -1.482604 19 1 0 -3.174751 2.202096 -1.205155 20 1 0 -4.880290 1.013783 0.165789 21 1 0 -4.287593 -1.145833 1.254634 22 1 0 -2.018970 -2.110932 0.959385 23 1 0 2.132314 -2.139179 -1.025143 24 1 0 2.704319 -1.869096 0.630451 25 1 0 3.077245 0.058604 -1.723948 26 1 0 4.341152 -0.880924 -0.935479 27 1 0 4.001614 0.372734 1.186056 28 1 0 4.315942 1.504617 -0.126119 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0728401 0.4160088 0.3850215 Standard basis: 6-31G(d) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 424 primitive gaussians, 225 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 749.1394188232 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 225 RedAO= T EigKep= 4.62D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106810/Gau-595493.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000613 -0.000364 -0.000684 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -521.063239986 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0099 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 -0.000024093 -0.000013771 0.000000196 2 6 0.000060797 0.000002370 0.000020381 3 6 -0.000073848 -0.000041450 -0.000008927 4 6 -0.000075942 0.000040265 -0.000156162 5 6 0.000052172 -0.000009197 0.000081653 6 6 -0.000009112 -0.000008093 0.000014327 7 1 0.000003710 0.000006693 0.000000509 8 1 0.000001661 -0.000008699 0.000001484 9 1 -0.000001535 -0.000002587 -0.000010457 10 1 0.000004992 0.000000690 -0.000014478 11 7 0.000081881 0.000166479 0.000079340 12 6 -0.000162855 -0.000158130 -0.000005692 13 6 0.000037150 0.000076564 -0.000016603 14 6 0.000007949 -0.000021426 -0.000007577 15 6 -0.000002751 -0.000021266 0.000002887 16 6 0.000010468 -0.000002749 -0.000001870 17 6 0.000084987 -0.000020349 0.000002355 18 1 -0.000006227 0.000010281 0.000012895 19 1 -0.000000308 0.000004011 0.000003407 20 1 -0.000010804 0.000001562 -0.000008725 21 1 -0.000004004 -0.000001606 -0.000003473 22 1 -0.000004033 -0.000012320 0.000014691 23 1 0.000013758 0.000012515 -0.000005412 24 1 0.000022305 -0.000006955 0.000001666 25 1 -0.000001710 -0.000001434 -0.000001551 26 1 0.000003741 -0.000000028 0.000004671 27 1 -0.000004568 0.000009160 0.000001847 28 1 -0.000003781 -0.000000527 -0.000001385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166479 RMS 0.000044304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153223 RMS 0.000020357 Search for a local minimum. Step number 12 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= -7.27D-06 DEPred=-4.32D-06 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 4.77D-02 DXNew= 2.3774D+00 1.4316D-01 Trust test= 1.68D+00 RLast= 4.77D-02 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00507 0.00521 0.00804 0.01498 Eigenvalues --- 0.02200 0.02767 0.02824 0.02836 0.02856 Eigenvalues --- 0.02857 0.02858 0.02861 0.02872 0.02931 Eigenvalues --- 0.03147 0.03911 0.04124 0.04261 0.04805 Eigenvalues --- 0.04808 0.04996 0.05551 0.05930 0.06174 Eigenvalues --- 0.06912 0.08073 0.08114 0.08145 0.08332 Eigenvalues --- 0.09113 0.09217 0.09549 0.12106 0.12487 Eigenvalues --- 0.15330 0.15916 0.15997 0.16009 0.16031 Eigenvalues --- 0.16163 0.16609 0.16946 0.22012 0.22089 Eigenvalues --- 0.22565 0.23078 0.24274 0.27692 0.27879 Eigenvalues --- 0.28125 0.29004 0.30002 0.31231 0.31477 Eigenvalues --- 0.31864 0.31878 0.31900 0.31913 0.31962 Eigenvalues --- 0.31989 0.32029 0.32048 0.32301 0.32866 Eigenvalues --- 0.33156 0.33202 0.33247 0.33284 0.33535 Eigenvalues --- 0.45205 0.50732 0.52373 0.56672 0.57287 Eigenvalues --- 0.57849 0.60970 0.85297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.23336779D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.39726 -0.67660 0.18516 0.19253 -0.09835 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00203142 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90166 0.00000 -0.00001 0.00007 0.00006 2.90173 R2 2.90191 0.00001 0.00003 0.00001 0.00004 2.90195 R3 2.07909 -0.00001 -0.00000 -0.00003 -0.00003 2.07906 R4 2.07341 0.00000 -0.00001 0.00002 0.00001 2.07342 R5 2.91647 -0.00005 -0.00026 0.00006 -0.00021 2.91627 R6 2.07696 -0.00000 0.00001 -0.00001 -0.00000 2.07696 R7 2.07261 0.00000 -0.00001 0.00001 0.00001 2.07262 R8 2.86135 0.00003 0.00013 0.00000 0.00013 2.86148 R9 2.06657 -0.00001 0.00003 -0.00004 -0.00001 2.06656 R10 2.08112 0.00002 0.00008 -0.00001 0.00007 2.08119 R11 2.87115 -0.00007 -0.00031 -0.00008 -0.00039 2.87076 R12 2.41513 0.00008 0.00019 -0.00005 0.00013 2.41527 R13 2.91882 0.00002 -0.00004 0.00010 0.00006 2.91888 R14 2.08064 0.00001 0.00002 0.00000 0.00002 2.08066 R15 2.06507 0.00000 0.00003 -0.00001 0.00002 2.06509 R16 2.07279 0.00000 0.00000 0.00000 0.00001 2.07280 R17 2.07684 -0.00001 0.00002 -0.00004 -0.00002 2.07682 R18 2.66465 -0.00015 -0.00030 -0.00006 -0.00036 2.66429 R19 2.65364 0.00005 0.00010 0.00004 0.00014 2.65378 R20 2.65453 -0.00007 -0.00021 0.00004 -0.00018 2.65435 R21 2.63320 -0.00004 0.00001 -0.00007 -0.00005 2.63315 R22 2.05269 0.00001 0.00001 0.00002 0.00003 2.05272 R23 2.64063 -0.00001 -0.00009 0.00006 -0.00004 2.64059 R24 2.05453 -0.00000 0.00000 -0.00002 -0.00002 2.05451 R25 2.63755 -0.00002 0.00004 -0.00006 -0.00002 2.63753 R26 2.05294 0.00000 0.00001 -0.00001 0.00000 2.05294 R27 2.63653 -0.00001 -0.00009 0.00006 -0.00004 2.63650 R28 2.05461 0.00000 -0.00002 0.00003 0.00001 2.05462 R29 2.05359 0.00000 0.00006 -0.00006 0.00001 2.05359 A1 1.94235 -0.00001 -0.00007 0.00006 -0.00001 1.94234 A2 1.90780 0.00000 0.00009 -0.00006 0.00003 1.90783 A3 1.92384 0.00001 0.00001 0.00006 0.00007 1.92391 A4 1.90740 -0.00001 0.00005 -0.00018 -0.00013 1.90727 A5 1.92097 0.00000 -0.00012 0.00014 0.00002 1.92099 A6 1.85953 -0.00000 0.00004 -0.00002 0.00002 1.85955 A7 1.94459 -0.00000 0.00002 0.00011 0.00013 1.94472 A8 1.90935 -0.00001 -0.00004 -0.00012 -0.00016 1.90920 A9 1.93007 0.00001 0.00002 0.00002 0.00005 1.93012 A10 1.90233 0.00000 0.00009 -0.00009 -0.00000 1.90233 A11 1.91398 0.00000 -0.00010 0.00011 0.00001 1.91399 A12 1.86147 -0.00000 0.00001 -0.00005 -0.00004 1.86142 A13 1.94097 0.00001 0.00029 0.00003 0.00033 1.94129 A14 1.94989 0.00000 0.00003 0.00008 0.00011 1.94999 A15 1.89561 0.00001 0.00012 -0.00001 0.00011 1.89572 A16 1.90201 -0.00001 -0.00008 -0.00013 -0.00021 1.90180 A17 1.89382 -0.00001 -0.00017 0.00001 -0.00017 1.89365 A18 1.87975 -0.00000 -0.00021 0.00002 -0.00019 1.87956 A19 1.99565 0.00001 0.00004 -0.00001 0.00002 1.99567 A20 2.06907 -0.00002 -0.00016 0.00009 -0.00008 2.06899 A21 2.21846 0.00002 0.00013 -0.00008 0.00005 2.21851 A22 1.94081 -0.00001 -0.00018 -0.00002 -0.00020 1.94061 A23 1.87694 0.00001 0.00004 0.00007 0.00011 1.87705 A24 1.93701 0.00000 0.00028 -0.00012 0.00016 1.93717 A25 1.89426 -0.00001 -0.00001 -0.00002 -0.00003 1.89423 A26 1.93910 0.00001 -0.00007 0.00010 0.00003 1.93912 A27 1.87283 -0.00001 -0.00006 -0.00001 -0.00007 1.87276 A28 1.95051 0.00001 -0.00000 0.00007 0.00007 1.95058 A29 1.92978 -0.00000 -0.00004 0.00008 0.00004 1.92982 A30 1.90818 -0.00000 0.00005 -0.00009 -0.00005 1.90813 A31 1.91017 -0.00001 0.00003 -0.00012 -0.00008 1.91009 A32 1.90231 -0.00000 -0.00002 0.00004 0.00001 1.90233 A33 1.86051 0.00000 -0.00002 0.00002 0.00000 1.86052 A34 2.14486 -0.00007 -0.00053 0.00010 -0.00043 2.14443 A35 2.08529 -0.00004 -0.00000 -0.00003 -0.00003 2.08526 A36 2.11829 0.00005 0.00009 0.00005 0.00014 2.11843 A37 2.07555 -0.00001 -0.00006 -0.00003 -0.00009 2.07546 A38 2.10026 0.00001 0.00013 -0.00004 0.00009 2.10035 A39 2.07499 -0.00002 -0.00014 -0.00001 -0.00015 2.07484 A40 2.10793 0.00001 0.00001 0.00005 0.00006 2.10799 A41 2.10463 -0.00002 -0.00015 0.00007 -0.00008 2.10455 A42 2.08391 0.00001 0.00006 -0.00005 0.00000 2.08391 A43 2.09463 0.00001 0.00009 -0.00002 0.00007 2.09470 A44 2.08171 0.00000 0.00000 -0.00001 -0.00000 2.08170 A45 2.10054 0.00001 0.00012 0.00000 0.00012 2.10067 A46 2.10091 -0.00001 -0.00012 0.00000 -0.00012 2.10079 A47 2.10350 0.00001 0.00009 -0.00005 0.00004 2.10354 A48 2.09589 -0.00001 -0.00009 0.00002 -0.00007 2.09583 A49 2.08380 0.00000 -0.00001 0.00003 0.00002 2.08382 A50 2.10049 0.00001 -0.00002 0.00005 0.00003 2.10052 A51 2.07881 0.00001 0.00004 0.00001 0.00006 2.07887 A52 2.10376 -0.00002 -0.00002 -0.00007 -0.00009 2.10367 D1 -0.96764 0.00001 0.00028 0.00038 0.00066 -0.96698 D2 1.13693 0.00001 0.00038 0.00027 0.00064 1.13758 D3 -3.10105 0.00001 0.00037 0.00015 0.00052 -3.10053 D4 1.14081 -0.00000 0.00036 0.00015 0.00051 1.14132 D5 -3.03780 -0.00000 0.00046 0.00003 0.00049 -3.03731 D6 -0.99260 -0.00000 0.00046 -0.00008 0.00037 -0.99223 D7 -3.10409 0.00001 0.00047 0.00012 0.00060 -3.10349 D8 -0.99952 0.00000 0.00057 0.00001 0.00058 -0.99894 D9 1.04568 0.00000 0.00057 -0.00011 0.00046 1.04614 D10 0.96000 -0.00000 0.00035 -0.00028 0.00007 0.96007 D11 3.09245 -0.00001 0.00036 -0.00032 0.00004 3.09249 D12 -1.14758 -0.00001 0.00034 -0.00030 0.00004 -1.14754 D13 -1.14868 0.00000 0.00024 -0.00012 0.00012 -1.14856 D14 0.98377 -0.00000 0.00025 -0.00016 0.00009 0.98386 D15 3.02693 -0.00000 0.00023 -0.00015 0.00009 3.02702 D16 3.09811 0.00000 0.00022 -0.00006 0.00017 3.09827 D17 -1.05263 -0.00000 0.00024 -0.00010 0.00013 -1.05250 D18 0.99053 0.00000 0.00022 -0.00009 0.00013 0.99067 D19 0.93561 -0.00001 -0.00057 -0.00021 -0.00078 0.93483 D20 3.06507 -0.00001 -0.00043 -0.00031 -0.00074 3.06433 D21 -1.14723 -0.00001 -0.00060 -0.00024 -0.00084 -1.14807 D22 -1.17308 0.00000 -0.00059 -0.00008 -0.00066 -1.17375 D23 0.95638 -0.00000 -0.00045 -0.00017 -0.00063 0.95575 D24 3.02726 -0.00000 -0.00062 -0.00010 -0.00073 3.02654 D25 3.07827 0.00000 -0.00059 -0.00003 -0.00062 3.07765 D26 -1.07545 -0.00000 -0.00046 -0.00012 -0.00058 -1.07603 D27 0.99544 -0.00000 -0.00063 -0.00005 -0.00068 0.99476 D28 -0.91993 -0.00001 0.00035 -0.00006 0.00029 -0.91964 D29 2.21743 -0.00000 0.00065 -0.00002 0.00063 2.21807 D30 -3.07695 -0.00002 0.00017 -0.00009 0.00008 -3.07687 D31 0.06041 -0.00001 0.00048 -0.00005 0.00042 0.06083 D32 1.16398 0.00000 0.00056 -0.00004 0.00052 1.16449 D33 -1.98185 0.00001 0.00086 -0.00000 0.00086 -1.98099 D34 0.90918 -0.00000 0.00003 0.00016 0.00019 0.90937 D35 -1.16244 0.00001 0.00012 0.00015 0.00027 -1.16217 D36 3.07719 0.00000 0.00001 0.00018 0.00020 3.07739 D37 -2.22776 -0.00001 -0.00030 0.00012 -0.00019 -2.22794 D38 1.98381 -0.00000 -0.00021 0.00011 -0.00011 1.98370 D39 -0.05974 -0.00001 -0.00032 0.00014 -0.00018 -0.05992 D40 -3.10472 0.00000 -0.00086 0.00027 -0.00059 -3.10531 D41 0.03204 0.00002 -0.00052 0.00032 -0.00020 0.03184 D42 -0.91628 -0.00001 -0.00050 -0.00002 -0.00052 -0.91680 D43 -3.05994 -0.00001 -0.00048 -0.00008 -0.00056 -3.06049 D44 1.19470 -0.00000 -0.00046 -0.00006 -0.00052 1.19418 D45 1.14491 -0.00000 -0.00057 0.00005 -0.00052 1.14439 D46 -0.99875 -0.00000 -0.00054 -0.00002 -0.00055 -0.99930 D47 -3.02729 0.00000 -0.00052 0.00000 -0.00052 -3.02781 D48 -3.08311 -0.00001 -0.00068 0.00008 -0.00061 -3.08372 D49 1.05642 -0.00001 -0.00066 0.00001 -0.00064 1.05577 D50 -0.97213 -0.00001 -0.00064 0.00003 -0.00061 -0.97274 D51 -1.91870 0.00002 0.00326 0.00007 0.00333 -1.91536 D52 1.32060 0.00001 0.00289 0.00019 0.00308 1.32368 D53 -3.07087 -0.00001 -0.00050 0.00005 -0.00045 -3.07132 D54 0.07067 -0.00001 -0.00071 0.00002 -0.00069 0.06998 D55 -0.02457 -0.00001 -0.00013 -0.00006 -0.00019 -0.02476 D56 3.11697 -0.00001 -0.00034 -0.00009 -0.00043 3.11654 D57 3.05942 0.00001 0.00061 -0.00012 0.00049 3.05991 D58 -0.06521 0.00001 0.00043 0.00004 0.00047 -0.06473 D59 0.01499 0.00000 0.00024 0.00000 0.00024 0.01523 D60 -3.10963 0.00001 0.00006 0.00016 0.00022 -3.10941 D61 0.01807 0.00000 -0.00006 0.00005 -0.00001 0.01806 D62 -3.13062 0.00000 -0.00001 0.00002 0.00001 -3.13060 D63 -3.12346 0.00000 0.00015 0.00008 0.00023 -3.12323 D64 0.01103 0.00000 0.00020 0.00005 0.00026 0.01129 D65 -0.00158 0.00000 0.00015 0.00003 0.00017 -0.00141 D66 3.13179 0.00000 0.00009 0.00007 0.00016 3.13194 D67 -3.13604 0.00000 0.00009 0.00005 0.00014 -3.13589 D68 -0.00267 0.00000 0.00004 0.00009 0.00013 -0.00254 D69 -0.00805 -0.00000 -0.00004 -0.00009 -0.00013 -0.00818 D70 3.13417 -0.00000 -0.00005 -0.00009 -0.00014 3.13404 D71 -3.14142 -0.00000 0.00002 -0.00013 -0.00011 -3.14153 D72 0.00080 -0.00000 0.00001 -0.00013 -0.00012 0.00068 D73 0.00124 -0.00000 -0.00015 0.00007 -0.00008 0.00116 D74 3.12562 -0.00000 0.00002 -0.00008 -0.00006 3.12556 D75 -3.14098 0.00000 -0.00014 0.00007 -0.00007 -3.14105 D76 -0.01661 -0.00000 0.00004 -0.00008 -0.00005 -0.01665 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.010261 0.001800 NO RMS Displacement 0.002032 0.001200 NO Predicted change in Energy=-1.360158D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124392 -0.523752 -0.069876 2 6 0 0.373292 -0.852623 1.409225 3 6 0 1.711046 -0.260837 1.900891 4 6 0 1.791682 1.224007 1.615171 5 6 0 1.516656 1.599262 0.169028 6 6 0 0.185176 0.989772 -0.322376 7 1 0 0.055632 1.207977 -1.389495 8 1 0 -0.647439 1.479684 0.201603 9 1 0 2.335769 1.189199 -0.441866 10 1 0 1.524972 2.684110 0.037715 11 7 0 2.070101 2.016995 2.578085 12 6 0 2.126435 3.417317 2.424167 13 6 0 3.368405 4.069870 2.485820 14 6 0 3.437159 5.460014 2.419923 15 6 0 2.272774 6.225149 2.313453 16 6 0 1.034854 5.581839 2.271801 17 6 0 0.957479 4.189857 2.325724 18 1 0 -0.007016 3.689463 2.308283 19 1 0 0.120099 6.164623 2.196187 20 1 0 2.330039 7.309192 2.271350 21 1 0 4.407506 5.948811 2.458715 22 1 0 4.270354 3.472831 2.585695 23 1 0 1.856952 -0.425055 2.972175 24 1 0 2.534352 -0.764041 1.369990 25 1 0 -0.444779 -0.441304 2.017133 26 1 0 0.368788 -1.937681 1.569108 27 1 0 0.884292 -1.025784 -0.687077 28 1 0 -0.848102 -0.919730 -0.388187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535528 0.000000 3 C 2.543721 1.543221 0.000000 4 C 2.945148 2.523219 1.514232 0.000000 5 C 2.550032 2.976091 2.548942 1.519140 0.000000 6 C 1.535645 2.535399 2.972409 2.527808 1.544602 7 H 2.178303 3.489959 3.965406 3.470179 2.171794 8 H 2.164065 2.817783 3.388133 2.830699 2.167642 9 H 2.821837 3.383325 2.825135 2.128061 1.101040 10 H 3.501939 3.964327 3.489808 2.165964 1.092797 11 N 4.153658 3.532719 2.403338 1.278104 2.506862 12 C 5.075475 4.726098 3.738340 2.361597 2.960203 13 C 6.177100 5.861800 4.673757 3.367940 3.860104 14 C 7.278666 7.089300 5.998083 4.615081 4.864181 15 C 7.472849 7.383802 6.523325 5.072521 5.154523 16 C 6.602320 6.525642 5.893358 4.471537 4.529316 17 C 5.352666 5.158280 4.533985 3.161810 3.416898 18 H 4.839843 4.645803 4.326959 3.129567 3.356624 19 H 7.061828 7.065774 6.626073 5.247995 5.186739 20 H 8.467658 8.437260 7.604324 6.144093 6.138782 21 H 8.162899 7.977207 6.792776 5.466066 5.702478 22 H 6.341430 5.939758 4.578132 3.484673 4.115020 23 H 3.502224 2.197014 1.093575 2.136615 3.474377 24 H 2.817598 2.163230 1.101318 2.136354 2.839581 25 H 2.164800 1.099080 2.166486 2.817195 3.380330 26 H 2.178346 1.096783 2.173371 3.467422 3.973385 27 H 1.100192 2.164622 2.822453 3.344438 2.832608 28 H 1.097208 2.174166 3.496177 3.946835 3.499699 6 7 8 9 10 6 C 0.000000 7 H 1.096877 0.000000 8 H 1.099007 1.760603 0.000000 9 H 2.163122 2.469287 3.065610 0.000000 10 H 2.189863 2.524848 2.489352 1.766960 0.000000 11 N 3.608435 4.522642 3.649849 3.142599 2.682478 12 C 4.147886 4.869643 4.048283 3.636272 2.567976 13 C 5.244608 5.846620 5.296576 4.235085 3.363301 14 C 6.170791 6.635225 6.119470 5.257638 4.127592 15 C 6.222125 6.618124 5.958775 5.740779 4.275179 16 C 5.342170 5.787454 4.893210 5.324627 3.691637 17 C 4.224858 4.848483 3.799038 4.308501 2.797196 18 H 3.774339 4.453679 3.119514 4.393549 2.917738 19 H 5.755561 6.117974 5.149382 6.051724 4.329739 20 H 7.159813 7.469909 6.865304 6.694467 5.198908 21 H 7.081992 7.498203 7.114783 5.946375 4.982823 22 H 5.595636 6.220577 5.817321 4.257196 3.827715 23 H 3.956088 4.993567 4.192383 3.806672 4.288143 24 H 3.385054 4.200912 4.064877 2.671592 3.831912 25 H 2.813916 3.817807 2.650928 4.054215 4.191208 26 H 3.490186 4.329729 3.818530 4.205996 5.004285 27 H 2.164310 2.483899 3.068114 2.659523 3.833941 28 H 2.172140 2.519223 2.478972 3.819358 4.335958 11 12 13 14 15 11 N 0.000000 12 C 1.409881 0.000000 13 C 2.430720 1.404320 0.000000 14 C 3.707862 2.427062 1.393402 0.000000 15 C 4.221335 2.813822 2.423911 1.397340 0.000000 16 C 3.724736 2.428975 2.788783 2.409948 1.395719 17 C 2.454168 1.404623 2.419212 2.787648 2.423338 18 H 2.680365 2.153858 3.401425 3.874229 3.409864 19 H 4.599040 3.409552 3.875999 3.398443 2.156716 20 H 5.307448 3.900193 3.408432 2.160381 1.086370 21 H 4.575685 3.407777 2.147298 1.087199 2.157439 22 H 2.638301 2.150713 1.086252 2.161155 3.411700 23 H 2.482810 3.890598 4.767114 6.118502 6.695673 24 H 3.067440 4.331448 5.030648 6.376228 7.057431 25 H 3.561253 4.654650 5.925431 7.075114 7.205172 26 H 4.421760 5.700565 6.777074 8.053861 8.414928 27 H 4.618001 5.564522 6.496444 7.631262 7.969134 28 H 5.093038 5.963823 7.136873 8.182303 8.251547 16 17 18 19 20 16 C 0.000000 17 C 1.395173 0.000000 18 H 2.160534 1.086715 0.000000 19 H 1.087259 2.148880 2.480955 0.000000 20 H 2.158994 3.408392 4.308785 2.489885 0.000000 21 H 3.397704 3.874828 4.961380 4.300855 2.490303 22 H 3.874907 3.399537 4.291827 4.962064 4.310604 23 H 6.103207 4.745983 4.565565 6.858765 7.780330 24 H 6.582701 5.285930 5.212739 7.383604 8.125964 25 H 6.207448 4.848629 4.164090 6.632452 8.236166 26 H 7.581596 6.202075 5.687913 8.130338 9.478624 27 H 7.241430 6.023722 5.656869 7.784546 8.961825 28 H 7.272651 6.060801 5.405834 7.602924 9.213516 21 22 23 24 25 21 H 0.000000 22 H 2.483025 0.000000 23 H 6.884413 4.600803 0.000000 24 H 7.053823 4.737375 1.772224 0.000000 25 H 8.035748 6.154364 2.492054 3.065644 0.000000 26 H 8.905021 6.747541 2.543868 2.471183 1.761182 27 H 8.423421 6.512602 3.833676 2.650044 3.069332 28 H 9.105116 7.371374 4.342125 3.815288 2.485383 26 27 28 26 H 0.000000 27 H 2.487503 0.000000 28 H 2.519533 1.761185 0.000000 Stoichiometry C12H15N Framework group C1[X(C12H15N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.584101 0.780582 0.254494 2 6 0 3.393456 -0.359013 -0.756854 3 6 0 2.328572 -1.367147 -0.276000 4 6 0 1.028135 -0.670256 0.064743 5 6 0 1.174480 0.488471 1.036197 6 6 0 2.253686 1.484804 0.558255 7 1 0 2.394318 2.263037 1.318331 8 1 0 1.895539 1.992422 -0.348316 9 1 0 1.488136 0.071282 2.005662 10 1 0 0.216885 0.991037 1.193185 11 7 0 -0.050734 -1.092606 -0.474897 12 6 0 -1.304307 -0.485689 -0.255869 13 6 0 -2.275166 -1.159497 0.502769 14 6 0 -3.547991 -0.614894 0.660545 15 6 0 -3.883679 0.596371 0.050045 16 6 0 -2.928118 1.259765 -0.721216 17 6 0 -1.647737 0.727375 -0.875141 18 1 0 -0.908255 1.236179 -1.487704 19 1 0 -3.177362 2.199512 -1.207922 20 1 0 -4.879920 1.013216 0.168132 21 1 0 -4.284608 -1.144535 1.259609 22 1 0 -2.016097 -2.109239 0.961918 23 1 0 2.132671 -2.137923 -1.026622 24 1 0 2.703517 -1.869471 0.629533 25 1 0 3.079200 0.059594 -1.723285 26 1 0 4.342034 -0.880405 -0.933719 27 1 0 4.000678 0.372989 1.187636 28 1 0 4.315807 1.505315 -0.123967 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0726306 0.4159890 0.3851242 Standard basis: 6-31G(d) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 424 primitive gaussians, 225 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 749.1534604468 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 225 RedAO= T EigKep= 4.62D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106810/Gau-595493.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000101 -0.000023 -0.000093 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) = -521.063240195 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0099 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 0.000011078 0.000000198 -0.000002080 2 6 0.000001160 0.000008659 0.000007202 3 6 0.000004830 -0.000007832 -0.000003224 4 6 -0.000008302 0.000002718 -0.000010690 5 6 0.000009884 0.000000172 0.000009721 6 6 -0.000015960 -0.000003490 0.000001238 7 1 -0.000001368 -0.000002085 0.000002008 8 1 0.000000644 0.000003193 0.000003351 9 1 -0.000005301 -0.000002471 -0.000003954 10 1 -0.000004208 -0.000002050 -0.000003489 11 7 -0.000002195 0.000001113 0.000002815 12 6 -0.000021803 -0.000005202 -0.000000498 13 6 0.000018136 0.000029686 -0.000003969 14 6 0.000009436 -0.000023518 -0.000002519 15 6 -0.000024503 0.000001953 0.000000841 16 6 0.000013515 0.000022702 -0.000002127 17 6 0.000009728 -0.000024788 -0.000000572 18 1 -0.000002226 0.000000925 0.000002625 19 1 -0.000000526 -0.000003024 0.000001899 20 1 0.000002134 0.000000639 -0.000004670 21 1 0.000000576 0.000004180 -0.000003772 22 1 -0.000001771 0.000000396 -0.000001864 23 1 0.000000735 -0.000000960 0.000001958 24 1 0.000001914 0.000001025 -0.000000633 25 1 -0.000001112 0.000000044 0.000005811 26 1 0.000002355 0.000001780 -0.000000317 27 1 0.000001134 -0.000004341 -0.000002427 28 1 0.000002017 0.000000379 0.000007337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029686 RMS 0.000008277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019308 RMS 0.000003559 Search for a local minimum. Step number 13 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 DE= -2.08D-07 DEPred=-1.36D-07 R= 1.53D+00 Trust test= 1.53D+00 RLast= 5.99D-03 DXMaxT set to 1.41D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00220 0.00486 0.00514 0.00799 0.01519 Eigenvalues --- 0.02182 0.02573 0.02811 0.02833 0.02852 Eigenvalues --- 0.02856 0.02858 0.02859 0.02869 0.02936 Eigenvalues --- 0.03149 0.03938 0.04130 0.04306 0.04803 Eigenvalues --- 0.04806 0.04978 0.05553 0.05936 0.06156 Eigenvalues --- 0.06910 0.08058 0.08114 0.08151 0.08349 Eigenvalues --- 0.08959 0.09176 0.09553 0.12078 0.12467 Eigenvalues --- 0.14899 0.15706 0.16000 0.16006 0.16012 Eigenvalues --- 0.16246 0.16447 0.16799 0.21588 0.22029 Eigenvalues --- 0.22558 0.23042 0.24534 0.27097 0.27871 Eigenvalues --- 0.28047 0.28885 0.29175 0.31169 0.31387 Eigenvalues --- 0.31868 0.31876 0.31900 0.31915 0.31947 Eigenvalues --- 0.31993 0.32017 0.32087 0.32121 0.32943 Eigenvalues --- 0.33158 0.33199 0.33243 0.33283 0.33676 Eigenvalues --- 0.46125 0.50576 0.52385 0.54166 0.57121 Eigenvalues --- 0.57422 0.60664 0.84381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-6.30926029D-09. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.01352 0.00074 -0.03127 0.02427 -0.00726 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006950 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90173 -0.00000 -0.00000 -0.00000 -0.00000 2.90173 R2 2.90195 -0.00000 0.00000 -0.00001 -0.00001 2.90194 R3 2.07906 0.00001 -0.00000 0.00002 0.00002 2.07908 R4 2.07342 -0.00000 -0.00000 -0.00001 -0.00001 2.07341 R5 2.91627 -0.00001 -0.00001 -0.00003 -0.00004 2.91623 R6 2.07696 0.00000 0.00000 0.00001 0.00001 2.07697 R7 2.07262 -0.00000 -0.00000 -0.00001 -0.00001 2.07261 R8 2.86148 0.00000 0.00001 0.00000 0.00001 2.86149 R9 2.06656 0.00000 0.00000 0.00000 0.00000 2.06656 R10 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 R11 2.87076 -0.00000 -0.00001 -0.00001 -0.00002 2.87074 R12 2.41527 0.00000 0.00001 -0.00000 0.00001 2.41528 R13 2.91888 0.00000 -0.00000 0.00001 0.00001 2.91888 R14 2.08066 -0.00000 0.00000 -0.00000 0.00000 2.08066 R15 2.06509 -0.00000 -0.00000 -0.00000 -0.00000 2.06508 R16 2.07280 -0.00000 0.00000 -0.00000 -0.00000 2.07279 R17 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 R18 2.66429 -0.00000 -0.00002 0.00003 0.00001 2.66430 R19 2.65378 0.00002 0.00001 0.00003 0.00004 2.65382 R20 2.65435 -0.00001 -0.00001 -0.00003 -0.00003 2.65432 R21 2.63315 -0.00002 -0.00000 -0.00003 -0.00003 2.63312 R22 2.05272 -0.00000 0.00000 -0.00000 -0.00000 2.05272 R23 2.64059 0.00001 -0.00000 0.00002 0.00002 2.64061 R24 2.05451 0.00000 -0.00000 0.00001 0.00001 2.05451 R25 2.63753 -0.00001 0.00000 -0.00002 -0.00002 2.63750 R26 2.05294 0.00000 0.00000 0.00000 0.00000 2.05294 R27 2.63650 0.00002 -0.00000 0.00003 0.00003 2.63652 R28 2.05462 -0.00000 -0.00000 -0.00000 -0.00000 2.05462 R29 2.05359 0.00000 0.00000 0.00000 0.00001 2.05360 A1 1.94234 0.00000 -0.00000 -0.00001 -0.00002 1.94233 A2 1.90783 0.00000 0.00000 0.00003 0.00004 1.90787 A3 1.92391 -0.00000 0.00000 -0.00004 -0.00004 1.92387 A4 1.90727 0.00000 -0.00000 0.00003 0.00003 1.90730 A5 1.92099 -0.00000 -0.00000 -0.00001 -0.00002 1.92097 A6 1.85955 0.00000 0.00000 0.00000 0.00001 1.85956 A7 1.94472 0.00000 0.00000 -0.00002 -0.00002 1.94470 A8 1.90920 0.00000 -0.00000 0.00003 0.00003 1.90922 A9 1.93012 -0.00000 0.00000 -0.00003 -0.00003 1.93009 A10 1.90233 0.00000 0.00000 0.00002 0.00002 1.90235 A11 1.91399 -0.00000 -0.00000 -0.00000 -0.00001 1.91398 A12 1.86142 0.00000 -0.00000 0.00001 0.00001 1.86143 A13 1.94129 -0.00000 0.00002 -0.00006 -0.00004 1.94126 A14 1.94999 -0.00000 0.00000 -0.00001 -0.00001 1.94998 A15 1.89572 0.00000 0.00001 0.00002 0.00003 1.89575 A16 1.90180 0.00000 -0.00000 0.00001 0.00001 1.90181 A17 1.89365 -0.00000 -0.00001 0.00002 0.00001 1.89366 A18 1.87956 0.00000 -0.00001 0.00002 0.00001 1.87957 A19 1.99567 0.00000 -0.00000 -0.00000 -0.00000 1.99567 A20 2.06899 -0.00001 -0.00001 -0.00002 -0.00003 2.06896 A21 2.21851 0.00001 0.00002 0.00002 0.00003 2.21855 A22 1.94061 -0.00000 -0.00000 -0.00002 -0.00003 1.94058 A23 1.87705 0.00000 -0.00000 0.00004 0.00003 1.87709 A24 1.93717 0.00000 0.00002 0.00003 0.00005 1.93722 A25 1.89423 -0.00000 -0.00000 -0.00004 -0.00004 1.89418 A26 1.93912 -0.00000 -0.00000 -0.00002 -0.00002 1.93910 A27 1.87276 0.00000 -0.00000 0.00002 0.00001 1.87277 A28 1.95058 -0.00000 0.00000 -0.00006 -0.00006 1.95052 A29 1.92982 0.00000 -0.00000 -0.00000 -0.00000 1.92982 A30 1.90813 0.00000 0.00000 0.00006 0.00006 1.90819 A31 1.91009 0.00000 0.00000 -0.00001 -0.00001 1.91008 A32 1.90233 -0.00000 0.00000 -0.00001 -0.00001 1.90232 A33 1.86052 -0.00000 -0.00000 0.00002 0.00002 1.86054 A34 2.14443 0.00000 -0.00001 -0.00003 -0.00004 2.14439 A35 2.08526 0.00000 -0.00001 0.00001 -0.00000 2.08526 A36 2.11843 -0.00000 0.00002 -0.00001 0.00000 2.11843 A37 2.07546 -0.00000 -0.00001 0.00000 -0.00000 2.07546 A38 2.10035 0.00000 0.00001 0.00000 0.00001 2.10036 A39 2.07484 -0.00000 -0.00001 -0.00001 -0.00002 2.07482 A40 2.10799 0.00000 0.00000 0.00001 0.00001 2.10800 A41 2.10455 -0.00000 -0.00001 -0.00000 -0.00001 2.10455 A42 2.08391 0.00000 0.00000 0.00002 0.00002 2.08393 A43 2.09470 -0.00000 0.00000 -0.00001 -0.00001 2.09469 A44 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A45 2.10067 -0.00000 0.00001 -0.00002 -0.00002 2.10065 A46 2.10079 0.00000 -0.00001 0.00002 0.00002 2.10080 A47 2.10354 0.00000 0.00000 0.00000 0.00001 2.10355 A48 2.09583 0.00000 -0.00000 0.00001 0.00001 2.09583 A49 2.08382 -0.00000 0.00000 -0.00002 -0.00002 2.08380 A50 2.10052 -0.00000 0.00000 -0.00001 -0.00001 2.10051 A51 2.07887 0.00000 0.00000 0.00002 0.00002 2.07889 A52 2.10367 -0.00000 -0.00000 -0.00001 -0.00001 2.10366 D1 -0.96698 -0.00001 0.00002 -0.00011 -0.00009 -0.96707 D2 1.13758 -0.00000 0.00002 -0.00009 -0.00006 1.13751 D3 -3.10053 -0.00000 0.00002 -0.00007 -0.00006 -3.10058 D4 1.14132 -0.00000 0.00002 -0.00006 -0.00004 1.14128 D5 -3.03731 0.00000 0.00002 -0.00003 -0.00001 -3.03732 D6 -0.99223 0.00000 0.00002 -0.00002 -0.00000 -0.99223 D7 -3.10349 -0.00000 0.00002 -0.00006 -0.00003 -3.10353 D8 -0.99894 0.00000 0.00003 -0.00003 -0.00000 -0.99894 D9 1.04614 0.00000 0.00002 -0.00002 0.00000 1.04614 D10 0.96007 0.00000 0.00001 0.00009 0.00010 0.96017 D11 3.09249 0.00000 0.00001 0.00004 0.00005 3.09254 D12 -1.14754 0.00000 0.00001 0.00010 0.00011 -1.14743 D13 -1.14856 -0.00000 0.00001 0.00003 0.00004 -1.14852 D14 0.98386 -0.00000 0.00001 -0.00001 -0.00000 0.98385 D15 3.02702 0.00000 0.00001 0.00004 0.00005 3.02707 D16 3.09827 -0.00000 0.00001 0.00001 0.00002 3.09830 D17 -1.05250 -0.00000 0.00001 -0.00003 -0.00002 -1.05252 D18 0.99067 0.00000 0.00001 0.00003 0.00003 0.99070 D19 0.93483 0.00000 -0.00003 0.00007 0.00004 0.93487 D20 3.06433 0.00000 -0.00002 0.00004 0.00002 3.06435 D21 -1.14807 0.00000 -0.00003 0.00007 0.00004 -1.14803 D22 -1.17375 -0.00000 -0.00003 0.00004 0.00001 -1.17374 D23 0.95575 -0.00000 -0.00002 0.00000 -0.00002 0.95574 D24 3.02654 -0.00000 -0.00003 0.00003 0.00000 3.02654 D25 3.07765 -0.00000 -0.00003 0.00002 -0.00001 3.07765 D26 -1.07603 -0.00000 -0.00002 -0.00001 -0.00003 -1.07606 D27 0.99476 -0.00000 -0.00003 0.00002 -0.00001 0.99475 D28 -0.91964 -0.00000 0.00002 -0.00007 -0.00005 -0.91969 D29 2.21807 -0.00000 0.00001 -0.00003 -0.00002 2.21805 D30 -3.07687 0.00000 0.00001 -0.00002 -0.00001 -3.07688 D31 0.06083 0.00000 0.00000 0.00001 0.00002 0.06085 D32 1.16449 -0.00000 0.00003 -0.00007 -0.00003 1.16446 D33 -1.98099 0.00000 0.00003 -0.00003 -0.00000 -1.98099 D34 0.90937 0.00000 -0.00000 0.00008 0.00008 0.90945 D35 -1.16217 0.00000 0.00000 0.00012 0.00013 -1.16205 D36 3.07739 -0.00000 0.00000 0.00006 0.00006 3.07745 D37 -2.22794 0.00000 0.00001 0.00004 0.00005 -2.22790 D38 1.98370 0.00000 0.00001 0.00008 0.00009 1.98380 D39 -0.05992 -0.00000 0.00001 0.00002 0.00003 -0.05989 D40 -3.10531 -0.00000 0.00001 -0.00010 -0.00009 -3.10541 D41 0.03184 -0.00000 -0.00001 -0.00006 -0.00006 0.03178 D42 -0.91680 -0.00000 -0.00002 -0.00007 -0.00009 -0.91689 D43 -3.06049 0.00000 -0.00002 -0.00002 -0.00004 -3.06054 D44 1.19418 0.00000 -0.00002 -0.00004 -0.00006 1.19412 D45 1.14439 -0.00000 -0.00003 -0.00006 -0.00009 1.14430 D46 -0.99930 0.00000 -0.00003 -0.00002 -0.00005 -0.99935 D47 -3.02781 0.00000 -0.00003 -0.00003 -0.00006 -3.02787 D48 -3.08372 -0.00000 -0.00004 -0.00008 -0.00011 -3.08383 D49 1.05577 -0.00000 -0.00004 -0.00003 -0.00007 1.05570 D50 -0.97274 -0.00000 -0.00004 -0.00005 -0.00008 -0.97282 D51 -1.91536 0.00000 0.00008 0.00003 0.00011 -1.91525 D52 1.32368 0.00000 0.00007 0.00003 0.00010 1.32377 D53 -3.07132 -0.00000 -0.00003 -0.00001 -0.00004 -3.07136 D54 0.06998 -0.00000 -0.00003 -0.00002 -0.00006 0.06993 D55 -0.02476 -0.00000 -0.00002 -0.00001 -0.00002 -0.02478 D56 3.11654 -0.00000 -0.00002 -0.00002 -0.00004 3.11650 D57 3.05991 0.00000 0.00003 0.00000 0.00003 3.05994 D58 -0.06473 0.00000 0.00003 0.00002 0.00005 -0.06468 D59 0.01523 0.00000 0.00002 -0.00000 0.00001 0.01524 D60 -3.10941 0.00000 0.00002 0.00002 0.00003 -3.10938 D61 0.01806 0.00000 0.00000 0.00001 0.00002 0.01808 D62 -3.13060 0.00000 0.00000 0.00000 0.00001 -3.13060 D63 -3.12323 0.00000 0.00001 0.00002 0.00004 -3.12320 D64 0.01129 0.00000 0.00001 0.00002 0.00002 0.01131 D65 -0.00141 -0.00000 0.00001 -0.00001 -0.00000 -0.00141 D66 3.13194 0.00000 0.00000 0.00003 0.00003 3.13198 D67 -3.13589 0.00000 0.00001 0.00000 0.00001 -3.13588 D68 -0.00254 0.00000 0.00000 0.00004 0.00005 -0.00249 D69 -0.00818 -0.00000 -0.00001 -0.00000 -0.00001 -0.00819 D70 3.13404 -0.00000 -0.00001 -0.00001 -0.00002 3.13401 D71 -3.14153 -0.00000 -0.00000 -0.00004 -0.00004 -3.14158 D72 0.00068 -0.00000 -0.00000 -0.00006 -0.00006 0.00062 D73 0.00116 0.00000 -0.00000 0.00001 0.00000 0.00116 D74 3.12556 -0.00000 -0.00000 -0.00001 -0.00002 3.12554 D75 -3.14105 0.00000 -0.00000 0.00002 0.00002 -3.14104 D76 -0.01665 -0.00000 -0.00000 -0.00000 -0.00001 -0.01666 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000255 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-4.946027D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5355 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5356 -DE/DX = 0.0 ! ! R3 R(1,27) 1.1002 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0972 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5432 -DE/DX = 0.0 ! ! R6 R(2,25) 1.0991 -DE/DX = 0.0 ! ! R7 R(2,26) 1.0968 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5142 -DE/DX = 0.0 ! ! R9 R(3,23) 1.0936 -DE/DX = 0.0 ! ! R10 R(3,24) 1.1013 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5191 -DE/DX = 0.0 ! ! R12 R(4,11) 1.2781 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5446 -DE/DX = 0.0 ! ! R14 R(5,9) 1.101 -DE/DX = 0.0 ! ! R15 R(5,10) 1.0928 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0969 -DE/DX = 0.0 ! ! R17 R(6,8) 1.099 -DE/DX = 0.0 ! ! R18 R(11,12) 1.4099 -DE/DX = 0.0 ! ! R19 R(12,13) 1.4043 -DE/DX = 0.0 ! ! R20 R(12,17) 1.4046 -DE/DX = 0.0 ! ! R21 R(13,14) 1.3934 -DE/DX = 0.0 ! ! R22 R(13,22) 1.0863 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3973 -DE/DX = 0.0 ! ! R24 R(14,21) 1.0872 -DE/DX = 0.0 ! ! R25 R(15,16) 1.3957 -DE/DX = 0.0 ! ! R26 R(15,20) 1.0864 -DE/DX = 0.0 ! ! R27 R(16,17) 1.3952 -DE/DX = 0.0 ! ! R28 R(16,19) 1.0873 -DE/DX = 0.0 ! ! R29 R(17,18) 1.0867 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.2881 -DE/DX = 0.0 ! ! A2 A(2,1,27) 109.3107 -DE/DX = 0.0 ! ! A3 A(2,1,28) 110.2321 -DE/DX = 0.0 ! ! A4 A(6,1,27) 109.2784 -DE/DX = 0.0 ! ! A5 A(6,1,28) 110.0646 -DE/DX = 0.0 ! ! A6 A(27,1,28) 106.5444 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4243 -DE/DX = 0.0 ! ! A8 A(1,2,25) 109.3888 -DE/DX = 0.0 ! ! A9 A(1,2,26) 110.5875 -DE/DX = 0.0 ! ! A10 A(3,2,25) 108.9955 -DE/DX = 0.0 ! ! A11 A(3,2,26) 109.6633 -DE/DX = 0.0 ! ! A12 A(25,2,26) 106.6518 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.2279 -DE/DX = 0.0 ! ! A14 A(2,3,23) 111.7264 -DE/DX = 0.0 ! ! A15 A(2,3,24) 108.6167 -DE/DX = 0.0 ! ! A16 A(4,3,23) 108.9649 -DE/DX = 0.0 ! ! A17 A(4,3,24) 108.4982 -DE/DX = 0.0 ! ! A18 A(23,3,24) 107.6908 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.3435 -DE/DX = 0.0 ! ! A20 A(3,4,11) 118.5446 -DE/DX = 0.0 ! ! A21 A(5,4,11) 127.1115 -DE/DX = 0.0 ! ! A22 A(4,5,6) 111.1889 -DE/DX = 0.0 ! ! A23 A(4,5,9) 107.5472 -DE/DX = 0.0 ! ! A24 A(4,5,10) 110.9916 -DE/DX = 0.0 ! ! A25 A(6,5,9) 108.5312 -DE/DX = 0.0 ! ! A26 A(6,5,10) 111.1035 -DE/DX = 0.0 ! ! A27 A(9,5,10) 107.3011 -DE/DX = 0.0 ! ! A28 A(1,6,5) 111.76 -DE/DX = 0.0 ! ! A29 A(1,6,7) 110.5704 -DE/DX = 0.0 ! ! A30 A(1,6,8) 109.3279 -DE/DX = 0.0 ! ! A31 A(5,6,7) 109.4401 -DE/DX = 0.0 ! ! A32 A(5,6,8) 108.9953 -DE/DX = 0.0 ! ! A33 A(7,6,8) 106.5998 -DE/DX = 0.0 ! ! A34 A(4,11,12) 122.8669 -DE/DX = 0.0 ! ! A35 A(11,12,13) 119.4767 -DE/DX = 0.0 ! ! A36 A(11,12,17) 121.377 -DE/DX = 0.0 ! ! A37 A(13,12,17) 118.9152 -DE/DX = 0.0 ! ! A38 A(12,13,14) 120.3414 -DE/DX = 0.0 ! ! A39 A(12,13,22) 118.8799 -DE/DX = 0.0 ! ! A40 A(14,13,22) 120.7788 -DE/DX = 0.0 ! ! A41 A(13,14,15) 120.5821 -DE/DX = 0.0 ! ! A42 A(13,14,21) 119.3993 -DE/DX = 0.0 ! ! A43 A(15,14,21) 120.0174 -DE/DX = 0.0 ! ! A44 A(14,15,16) 119.2727 -DE/DX = 0.0 ! ! A45 A(14,15,20) 120.3593 -DE/DX = 0.0 ! ! A46 A(16,15,20) 120.3663 -DE/DX = 0.0 ! ! A47 A(15,16,17) 120.5239 -DE/DX = 0.0 ! ! A48 A(15,16,19) 120.0819 -DE/DX = 0.0 ! ! A49 A(17,16,19) 119.3941 -DE/DX = 0.0 ! ! A50 A(12,17,16) 120.3509 -DE/DX = 0.0 ! ! A51 A(12,17,18) 119.1104 -DE/DX = 0.0 ! ! A52 A(16,17,18) 120.5315 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.4037 -DE/DX = 0.0 ! ! D2 D(6,1,2,25) 65.1783 -DE/DX = 0.0 ! ! D3 D(6,1,2,26) -177.6472 -DE/DX = 0.0 ! ! D4 D(27,1,2,3) 65.3929 -DE/DX = 0.0 ! ! D5 D(27,1,2,25) -174.0251 -DE/DX = 0.0 ! ! D6 D(27,1,2,26) -56.8505 -DE/DX = 0.0 ! ! D7 D(28,1,2,3) -177.8171 -DE/DX = 0.0 ! ! D8 D(28,1,2,25) -57.2351 -DE/DX = 0.0 ! ! D9 D(28,1,2,26) 59.9394 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 55.0079 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.1864 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -65.7491 -DE/DX = 0.0 ! ! D13 D(27,1,6,5) -65.8077 -DE/DX = 0.0 ! ! D14 D(27,1,6,7) 56.3709 -DE/DX = 0.0 ! ! D15 D(27,1,6,8) 173.4354 -DE/DX = 0.0 ! ! D16 D(28,1,6,5) 177.5179 -DE/DX = 0.0 ! ! D17 D(28,1,6,7) -60.3035 -DE/DX = 0.0 ! ! D18 D(28,1,6,8) 56.761 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 53.5617 -DE/DX = 0.0 ! ! D20 D(1,2,3,23) 175.5733 -DE/DX = 0.0 ! ! D21 D(1,2,3,24) -65.7796 -DE/DX = 0.0 ! ! D22 D(25,2,3,4) -67.2509 -DE/DX = 0.0 ! ! D23 D(25,2,3,23) 54.7607 -DE/DX = 0.0 ! ! D24 D(25,2,3,24) 173.4078 -DE/DX = 0.0 ! ! D25 D(26,2,3,4) 176.3366 -DE/DX = 0.0 ! ! D26 D(26,2,3,23) -61.6518 -DE/DX = 0.0 ! ! D27 D(26,2,3,24) 56.9953 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -52.6914 -DE/DX = 0.0 ! ! D29 D(2,3,4,11) 127.0858 -DE/DX = 0.0 ! ! D30 D(23,3,4,5) -176.2918 -DE/DX = 0.0 ! ! D31 D(23,3,4,11) 3.4854 -DE/DX = 0.0 ! ! D32 D(24,3,4,5) 66.7206 -DE/DX = 0.0 ! ! D33 D(24,3,4,11) -113.5022 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 52.1029 -DE/DX = 0.0 ! ! D35 D(3,4,5,9) -66.5876 -DE/DX = 0.0 ! ! D36 D(3,4,5,10) 176.3215 -DE/DX = 0.0 ! ! D37 D(11,4,5,6) -127.6518 -DE/DX = 0.0 ! ! D38 D(11,4,5,9) 113.6578 -DE/DX = 0.0 ! ! D39 D(11,4,5,10) -3.4332 -DE/DX = 0.0 ! ! D40 D(3,4,11,12) -177.9213 -DE/DX = 0.0 ! ! D41 D(5,4,11,12) 1.8242 -DE/DX = 0.0 ! ! D42 D(4,5,6,1) -52.5289 -DE/DX = 0.0 ! ! D43 D(4,5,6,7) -175.3534 -DE/DX = 0.0 ! ! D44 D(4,5,6,8) 68.4215 -DE/DX = 0.0 ! ! D45 D(9,5,6,1) 65.5687 -DE/DX = 0.0 ! ! D46 D(9,5,6,7) -57.2558 -DE/DX = 0.0 ! ! D47 D(9,5,6,8) -173.4809 -DE/DX = 0.0 ! ! D48 D(10,5,6,1) -176.6842 -DE/DX = 0.0 ! ! D49 D(10,5,6,7) 60.4913 -DE/DX = 0.0 ! ! D50 D(10,5,6,8) -55.7338 -DE/DX = 0.0 ! ! D51 D(4,11,12,13) -109.7421 -DE/DX = 0.0 ! ! D52 D(4,11,12,17) 75.8412 -DE/DX = 0.0 ! ! D53 D(11,12,13,14) -175.9735 -DE/DX = 0.0 ! ! D54 D(11,12,13,22) 4.0097 -DE/DX = 0.0 ! ! D55 D(17,12,13,14) -1.4187 -DE/DX = 0.0 ! ! D56 D(17,12,13,22) 178.5645 -DE/DX = 0.0 ! ! D57 D(11,12,17,16) 175.3199 -DE/DX = 0.0 ! ! D58 D(11,12,17,18) -3.709 -DE/DX = 0.0 ! ! D59 D(13,12,17,16) 0.8726 -DE/DX = 0.0 ! ! D60 D(13,12,17,18) -178.1563 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) 1.0347 -DE/DX = 0.0 ! ! D62 D(12,13,14,21) -179.3703 -DE/DX = 0.0 ! ! D63 D(22,13,14,15) -178.9482 -DE/DX = 0.0 ! ! D64 D(22,13,14,21) 0.6469 -DE/DX = 0.0 ! ! D65 D(13,14,15,16) -0.0808 -DE/DX = 0.0 ! ! D66 D(13,14,15,20) 179.4472 -DE/DX = 0.0 ! ! D67 D(21,14,15,16) -179.6733 -DE/DX = 0.0 ! ! D68 D(21,14,15,20) -0.1453 -DE/DX = 0.0 ! ! D69 D(14,15,16,17) -0.4686 -DE/DX = 0.0 ! ! D70 D(14,15,16,19) 179.567 -DE/DX = 0.0 ! ! D71 D(20,15,16,17) -179.9966 -DE/DX = 0.0 ! ! D72 D(20,15,16,19) 0.039 -DE/DX = 0.0 ! ! D73 D(15,16,17,12) 0.0662 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) 179.0812 -DE/DX = 0.0 ! ! D75 D(19,16,17,12) -179.9691 -DE/DX = 0.0 ! ! D76 D(19,16,17,18) -0.9542 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124392 -0.523752 -0.069876 2 6 0 0.373292 -0.852623 1.409225 3 6 0 1.711046 -0.260837 1.900891 4 6 0 1.791682 1.224007 1.615171 5 6 0 1.516656 1.599262 0.169028 6 6 0 0.185176 0.989772 -0.322376 7 1 0 0.055632 1.207977 -1.389495 8 1 0 -0.647439 1.479684 0.201603 9 1 0 2.335769 1.189199 -0.441866 10 1 0 1.524972 2.684110 0.037715 11 7 0 2.070101 2.016995 2.578085 12 6 0 2.126435 3.417317 2.424167 13 6 0 3.368405 4.069870 2.485820 14 6 0 3.437159 5.460014 2.419923 15 6 0 2.272774 6.225149 2.313453 16 6 0 1.034854 5.581839 2.271801 17 6 0 0.957479 4.189857 2.325724 18 1 0 -0.007016 3.689463 2.308283 19 1 0 0.120099 6.164623 2.196187 20 1 0 2.330039 7.309192 2.271350 21 1 0 4.407506 5.948811 2.458715 22 1 0 4.270354 3.472831 2.585695 23 1 0 1.856952 -0.425055 2.972175 24 1 0 2.534352 -0.764041 1.369990 25 1 0 -0.444779 -0.441304 2.017133 26 1 0 0.368788 -1.937681 1.569108 27 1 0 0.884292 -1.025784 -0.687077 28 1 0 -0.848102 -0.919730 -0.388187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535528 0.000000 3 C 2.543721 1.543221 0.000000 4 C 2.945148 2.523219 1.514232 0.000000 5 C 2.550032 2.976091 2.548942 1.519140 0.000000 6 C 1.535645 2.535399 2.972409 2.527808 1.544602 7 H 2.178303 3.489959 3.965406 3.470179 2.171794 8 H 2.164065 2.817783 3.388133 2.830699 2.167642 9 H 2.821837 3.383325 2.825135 2.128061 1.101040 10 H 3.501939 3.964327 3.489808 2.165964 1.092797 11 N 4.153658 3.532719 2.403338 1.278104 2.506862 12 C 5.075475 4.726098 3.738340 2.361597 2.960203 13 C 6.177100 5.861800 4.673757 3.367940 3.860104 14 C 7.278666 7.089300 5.998083 4.615081 4.864181 15 C 7.472849 7.383802 6.523325 5.072521 5.154523 16 C 6.602320 6.525642 5.893358 4.471537 4.529316 17 C 5.352666 5.158280 4.533985 3.161810 3.416898 18 H 4.839843 4.645803 4.326959 3.129567 3.356624 19 H 7.061828 7.065774 6.626073 5.247995 5.186739 20 H 8.467658 8.437260 7.604324 6.144093 6.138782 21 H 8.162899 7.977207 6.792776 5.466066 5.702478 22 H 6.341430 5.939758 4.578132 3.484673 4.115020 23 H 3.502224 2.197014 1.093575 2.136615 3.474377 24 H 2.817598 2.163230 1.101318 2.136354 2.839581 25 H 2.164800 1.099080 2.166486 2.817195 3.380330 26 H 2.178346 1.096783 2.173371 3.467422 3.973385 27 H 1.100192 2.164622 2.822453 3.344438 2.832608 28 H 1.097208 2.174166 3.496177 3.946835 3.499699 6 7 8 9 10 6 C 0.000000 7 H 1.096877 0.000000 8 H 1.099007 1.760603 0.000000 9 H 2.163122 2.469287 3.065610 0.000000 10 H 2.189863 2.524848 2.489352 1.766960 0.000000 11 N 3.608435 4.522642 3.649849 3.142599 2.682478 12 C 4.147886 4.869643 4.048283 3.636272 2.567976 13 C 5.244608 5.846620 5.296576 4.235085 3.363301 14 C 6.170791 6.635225 6.119470 5.257638 4.127592 15 C 6.222125 6.618124 5.958775 5.740779 4.275179 16 C 5.342170 5.787454 4.893210 5.324627 3.691637 17 C 4.224858 4.848483 3.799038 4.308501 2.797196 18 H 3.774339 4.453679 3.119514 4.393549 2.917738 19 H 5.755561 6.117974 5.149382 6.051724 4.329739 20 H 7.159813 7.469909 6.865304 6.694467 5.198908 21 H 7.081992 7.498203 7.114783 5.946375 4.982823 22 H 5.595636 6.220577 5.817321 4.257196 3.827715 23 H 3.956088 4.993567 4.192383 3.806672 4.288143 24 H 3.385054 4.200912 4.064877 2.671592 3.831912 25 H 2.813916 3.817807 2.650928 4.054215 4.191208 26 H 3.490186 4.329729 3.818530 4.205996 5.004285 27 H 2.164310 2.483899 3.068114 2.659523 3.833941 28 H 2.172140 2.519223 2.478972 3.819358 4.335958 11 12 13 14 15 11 N 0.000000 12 C 1.409881 0.000000 13 C 2.430720 1.404320 0.000000 14 C 3.707862 2.427062 1.393402 0.000000 15 C 4.221335 2.813822 2.423911 1.397340 0.000000 16 C 3.724736 2.428975 2.788783 2.409948 1.395719 17 C 2.454168 1.404623 2.419212 2.787648 2.423338 18 H 2.680365 2.153858 3.401425 3.874229 3.409864 19 H 4.599040 3.409552 3.875999 3.398443 2.156716 20 H 5.307448 3.900193 3.408432 2.160381 1.086370 21 H 4.575685 3.407777 2.147298 1.087199 2.157439 22 H 2.638301 2.150713 1.086252 2.161155 3.411700 23 H 2.482810 3.890598 4.767114 6.118502 6.695673 24 H 3.067440 4.331448 5.030648 6.376228 7.057431 25 H 3.561253 4.654650 5.925431 7.075114 7.205172 26 H 4.421760 5.700565 6.777074 8.053861 8.414928 27 H 4.618001 5.564522 6.496444 7.631262 7.969134 28 H 5.093038 5.963823 7.136873 8.182303 8.251547 16 17 18 19 20 16 C 0.000000 17 C 1.395173 0.000000 18 H 2.160534 1.086715 0.000000 19 H 1.087259 2.148880 2.480955 0.000000 20 H 2.158994 3.408392 4.308785 2.489885 0.000000 21 H 3.397704 3.874828 4.961380 4.300855 2.490303 22 H 3.874907 3.399537 4.291827 4.962064 4.310604 23 H 6.103207 4.745983 4.565565 6.858765 7.780330 24 H 6.582701 5.285930 5.212739 7.383604 8.125964 25 H 6.207448 4.848629 4.164090 6.632452 8.236166 26 H 7.581596 6.202075 5.687913 8.130338 9.478624 27 H 7.241430 6.023722 5.656869 7.784546 8.961825 28 H 7.272651 6.060801 5.405834 7.602924 9.213516 21 22 23 24 25 21 H 0.000000 22 H 2.483025 0.000000 23 H 6.884413 4.600803 0.000000 24 H 7.053823 4.737375 1.772224 0.000000 25 H 8.035748 6.154364 2.492054 3.065644 0.000000 26 H 8.905021 6.747541 2.543868 2.471183 1.761182 27 H 8.423421 6.512602 3.833676 2.650044 3.069332 28 H 9.105116 7.371374 4.342125 3.815288 2.485383 26 27 28 26 H 0.000000 27 H 2.487503 0.000000 28 H 2.519533 1.761185 0.000000 Stoichiometry C12H15N Framework group C1[X(C12H15N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.584101 0.780582 0.254494 2 6 0 3.393456 -0.359013 -0.756854 3 6 0 2.328572 -1.367147 -0.276000 4 6 0 1.028135 -0.670256 0.064743 5 6 0 1.174480 0.488471 1.036197 6 6 0 2.253686 1.484804 0.558255 7 1 0 2.394318 2.263037 1.318331 8 1 0 1.895539 1.992422 -0.348316 9 1 0 1.488136 0.071282 2.005662 10 1 0 0.216885 0.991037 1.193185 11 7 0 -0.050734 -1.092606 -0.474897 12 6 0 -1.304307 -0.485689 -0.255869 13 6 0 -2.275166 -1.159497 0.502769 14 6 0 -3.547991 -0.614894 0.660545 15 6 0 -3.883679 0.596371 0.050045 16 6 0 -2.928118 1.259765 -0.721216 17 6 0 -1.647737 0.727375 -0.875141 18 1 0 -0.908255 1.236179 -1.487704 19 1 0 -3.177362 2.199512 -1.207922 20 1 0 -4.879920 1.013216 0.168132 21 1 0 -4.284608 -1.144535 1.259609 22 1 0 -2.016097 -2.109239 0.961918 23 1 0 2.132671 -2.137923 -1.026622 24 1 0 2.703517 -1.869471 0.629533 25 1 0 3.079200 0.059594 -1.723285 26 1 0 4.342034 -0.880405 -0.933719 27 1 0 4.000678 0.372989 1.187636 28 1 0 4.315807 1.505315 -0.123967 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0726306 0.4159890 0.3851242 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.32309 -10.23663 -10.21347 -10.19127 -10.19031 Alpha occ. eigenvalues -- -10.18864 -10.18723 -10.18565 -10.18332 -10.18270 Alpha occ. eigenvalues -- -10.17992 -10.17796 -10.17759 -0.92861 -0.84150 Alpha occ. eigenvalues -- -0.81906 -0.75167 -0.74321 -0.73554 -0.70211 Alpha occ. eigenvalues -- -0.62422 -0.60741 -0.59740 -0.57704 -0.53603 Alpha occ. eigenvalues -- -0.50677 -0.48069 -0.45896 -0.45082 -0.44645 Alpha occ. eigenvalues -- -0.43242 -0.42501 -0.41172 -0.40955 -0.40186 Alpha occ. eigenvalues -- -0.38775 -0.36195 -0.35289 -0.34744 -0.34496 Alpha occ. eigenvalues -- -0.33519 -0.32591 -0.32109 -0.28718 -0.27068 Alpha occ. eigenvalues -- -0.24206 -0.20721 Alpha virt. eigenvalues -- -0.00879 0.00863 0.02170 0.08919 0.09933 Alpha virt. eigenvalues -- 0.11199 0.12697 0.14215 0.14996 0.15614 Alpha virt. eigenvalues -- 0.15887 0.16682 0.16800 0.17178 0.17520 Alpha virt. eigenvalues -- 0.17808 0.18442 0.19259 0.20984 0.21893 Alpha virt. eigenvalues -- 0.22870 0.23832 0.25567 0.26998 0.27404 Alpha virt. eigenvalues -- 0.29584 0.30846 0.31378 0.35594 0.36232 Alpha virt. eigenvalues -- 0.43891 0.47141 0.51646 0.51782 0.52656 Alpha virt. eigenvalues -- 0.53888 0.54404 0.55088 0.55534 0.56431 Alpha virt. eigenvalues -- 0.57475 0.57730 0.59187 0.60124 0.60868 Alpha virt. eigenvalues -- 0.62051 0.62252 0.62523 0.62835 0.63852 Alpha virt. eigenvalues -- 0.65465 0.66007 0.67381 0.68532 0.70708 Alpha virt. eigenvalues -- 0.73150 0.74663 0.75061 0.78014 0.79774 Alpha virt. eigenvalues -- 0.81299 0.82718 0.83610 0.84268 0.84788 Alpha virt. eigenvalues -- 0.84853 0.85731 0.86045 0.87190 0.87237 Alpha virt. eigenvalues -- 0.88916 0.89919 0.92196 0.92628 0.93641 Alpha virt. eigenvalues -- 0.94193 0.94958 0.95976 0.96765 0.97500 Alpha virt. eigenvalues -- 1.01157 1.01964 1.05215 1.07426 1.09148 Alpha virt. eigenvalues -- 1.11981 1.14248 1.16433 1.20993 1.21352 Alpha virt. eigenvalues -- 1.22596 1.26760 1.28950 1.36571 1.39448 Alpha virt. eigenvalues -- 1.40555 1.43881 1.45279 1.46395 1.47543 Alpha virt. eigenvalues -- 1.49703 1.49978 1.52074 1.53895 1.56968 Alpha virt. eigenvalues -- 1.60998 1.64666 1.69956 1.70503 1.76846 Alpha virt. eigenvalues -- 1.80323 1.81785 1.83318 1.84352 1.86694 Alpha virt. eigenvalues -- 1.89126 1.89984 1.91529 1.92568 1.93925 Alpha virt. eigenvalues -- 1.95956 1.97620 1.98405 1.99592 2.02940 Alpha virt. eigenvalues -- 2.03202 2.05971 2.06990 2.11150 2.13084 Alpha virt. eigenvalues -- 2.14994 2.15550 2.16011 2.17367 2.23266 Alpha virt. eigenvalues -- 2.24829 2.29194 2.29768 2.31215 2.32470 Alpha virt. eigenvalues -- 2.34809 2.35868 2.38768 2.39219 2.40595 Alpha virt. eigenvalues -- 2.48095 2.49792 2.52233 2.57734 2.58515 Alpha virt. eigenvalues -- 2.61420 2.62783 2.66379 2.69281 2.71007 Alpha virt. eigenvalues -- 2.72366 2.74037 2.74846 2.75445 2.82520 Alpha virt. eigenvalues -- 2.83888 2.99363 3.09701 3.17180 3.42669 Alpha virt. eigenvalues -- 4.09880 4.10890 4.11430 4.13751 4.19345 Alpha virt. eigenvalues -- 4.23824 4.26134 4.34362 4.39124 4.52610 Alpha virt. eigenvalues -- 4.55160 4.55734 4.72420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.001698 0.380029 -0.043194 -0.013788 -0.045860 0.382320 2 C 0.380029 5.018136 0.353130 -0.032723 -0.006688 -0.045309 3 C -0.043194 0.353130 5.185753 0.355581 -0.105277 -0.010052 4 C -0.013788 -0.032723 0.355581 4.639396 0.348176 -0.026247 5 C -0.045860 -0.006688 -0.105277 0.348176 5.211448 0.351226 6 C 0.382320 -0.045309 -0.010052 -0.026247 0.351226 5.014176 7 H -0.031641 0.004834 -0.000011 0.003510 -0.031634 0.368235 8 H -0.040097 -0.004857 -0.000179 -0.003900 -0.040907 0.373741 9 H -0.003840 -0.001232 -0.000475 -0.036837 0.359215 -0.038602 10 H 0.003973 0.000067 0.004568 -0.030715 0.362037 -0.030004 11 N 0.000233 0.000082 -0.063640 0.601718 -0.074384 0.001818 12 C 0.000036 -0.000124 0.006608 -0.054813 -0.012840 0.000181 13 C -0.000001 -0.000001 -0.000398 -0.000429 0.002013 -0.000015 14 C -0.000000 0.000000 0.000005 -0.000110 0.000012 0.000001 15 C 0.000000 0.000000 -0.000000 0.000034 0.000030 0.000000 16 C -0.000000 -0.000001 0.000007 0.000120 -0.000382 -0.000017 17 C -0.000015 0.000023 -0.000217 -0.005389 -0.000853 -0.000200 18 H -0.000010 0.000006 -0.000249 0.003361 0.000743 -0.000102 19 H 0.000000 0.000000 -0.000000 -0.000006 -0.000000 0.000001 20 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 21 H -0.000000 -0.000000 -0.000000 -0.000002 0.000000 -0.000000 22 H -0.000000 0.000001 -0.000118 0.001624 0.000276 0.000000 23 H 0.003970 -0.025713 0.346808 -0.027676 0.006692 -0.000060 24 H -0.004065 -0.041423 0.356935 -0.035921 0.002495 -0.001186 25 H -0.040291 0.373919 -0.041724 -0.002494 0.000313 -0.004998 26 H -0.031430 0.369231 -0.030578 0.004148 -0.000113 0.004812 27 H 0.373336 -0.042683 -0.002997 -0.002124 -0.002980 -0.042510 28 H 0.369030 -0.031574 0.004512 0.000239 0.004652 -0.032106 7 8 9 10 11 12 1 C -0.031641 -0.040097 -0.003840 0.003973 0.000233 0.000036 2 C 0.004834 -0.004857 -0.001232 0.000067 0.000082 -0.000124 3 C -0.000011 -0.000179 -0.000475 0.004568 -0.063640 0.006608 4 C 0.003510 -0.003900 -0.036837 -0.030715 0.601718 -0.054813 5 C -0.031634 -0.040907 0.359215 0.362037 -0.074384 -0.012840 6 C 0.368235 0.373741 -0.038602 -0.030004 0.001818 0.000181 7 H 0.595586 -0.035953 -0.005358 -0.001491 -0.000119 -0.000002 8 H -0.035953 0.601216 0.005899 -0.003543 0.000561 -0.000166 9 H -0.005358 0.005899 0.591411 -0.030000 0.001345 0.000290 10 H -0.001491 -0.003543 -0.030000 0.552217 -0.010486 0.010140 11 N -0.000119 0.000561 0.001345 -0.010486 6.887670 0.261887 12 C -0.000002 -0.000166 0.000290 0.010140 0.261887 4.640259 13 C 0.000002 0.000001 0.000068 0.000742 -0.064480 0.527361 14 C -0.000000 -0.000000 -0.000013 -0.000064 0.004870 -0.010125 15 C -0.000000 0.000000 -0.000001 -0.000094 0.000348 -0.035524 16 C -0.000000 0.000025 0.000014 0.000119 0.005308 -0.010339 17 C 0.000018 0.000265 0.000067 0.006448 -0.063068 0.519433 18 H 0.000010 0.001069 0.000029 -0.000213 -0.005857 -0.045325 19 H -0.000000 -0.000002 -0.000000 0.000001 -0.000111 0.003480 20 H -0.000000 -0.000000 -0.000000 -0.000000 0.000004 0.000696 21 H 0.000000 0.000000 0.000000 -0.000002 -0.000109 0.003523 22 H 0.000000 -0.000000 -0.000049 0.000022 -0.003506 -0.044106 23 H 0.000015 -0.000025 -0.000099 -0.000129 0.006355 0.000070 24 H -0.000010 0.000136 0.002736 -0.000009 -0.000488 -0.000310 25 H -0.000010 0.004800 0.000146 -0.000013 0.000489 -0.000083 26 H -0.000168 -0.000032 -0.000023 0.000011 -0.000050 0.000003 27 H -0.004224 0.005883 0.004878 -0.000013 -0.000029 -0.000003 28 H -0.002166 -0.004256 -0.000040 -0.000138 0.000002 -0.000001 13 14 15 16 17 18 1 C -0.000001 -0.000000 0.000000 -0.000000 -0.000015 -0.000010 2 C -0.000001 0.000000 0.000000 -0.000001 0.000023 0.000006 3 C -0.000398 0.000005 -0.000000 0.000007 -0.000217 -0.000249 4 C -0.000429 -0.000110 0.000034 0.000120 -0.005389 0.003361 5 C 0.002013 0.000012 0.000030 -0.000382 -0.000853 0.000743 6 C -0.000015 0.000001 0.000000 -0.000017 -0.000200 -0.000102 7 H 0.000002 -0.000000 -0.000000 -0.000000 0.000018 0.000010 8 H 0.000001 -0.000000 0.000000 0.000025 0.000265 0.001069 9 H 0.000068 -0.000013 -0.000001 0.000014 0.000067 0.000029 10 H 0.000742 -0.000064 -0.000094 0.000119 0.006448 -0.000213 11 N -0.064480 0.004870 0.000348 0.005308 -0.063068 -0.005857 12 C 0.527361 -0.010125 -0.035524 -0.010339 0.519433 -0.045325 13 C 4.976764 0.520856 -0.038963 -0.043067 -0.052698 0.006412 14 C 0.520856 4.872117 0.545637 -0.024508 -0.043640 0.000257 15 C -0.038963 0.545637 4.866241 0.550303 -0.039233 0.004851 16 C -0.043067 -0.024508 0.550303 4.874950 0.512953 -0.044025 17 C -0.052698 -0.043640 -0.039233 0.512953 4.996154 0.351691 18 H 0.006412 0.000257 0.004851 -0.044025 0.351691 0.610440 19 H 0.000865 0.004580 -0.042898 0.354655 -0.038936 -0.005889 20 H 0.004582 -0.043078 0.359316 -0.043277 0.004735 -0.000172 21 H -0.039343 0.355945 -0.043393 0.004662 0.000814 0.000017 22 H 0.352208 -0.045050 0.004971 0.000161 0.006732 -0.000171 23 H 0.000005 -0.000000 0.000000 -0.000000 0.000013 0.000012 24 H 0.000035 -0.000000 -0.000000 0.000000 0.000001 0.000005 25 H 0.000001 -0.000000 0.000000 0.000000 0.000004 0.000062 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 0.000001 28 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000001 19 20 21 22 23 24 1 C 0.000000 0.000000 -0.000000 -0.000000 0.003970 -0.004065 2 C 0.000000 -0.000000 -0.000000 0.000001 -0.025713 -0.041423 3 C -0.000000 0.000000 -0.000000 -0.000118 0.346808 0.356935 4 C -0.000006 -0.000000 -0.000002 0.001624 -0.027676 -0.035921 5 C -0.000000 0.000000 0.000000 0.000276 0.006692 0.002495 6 C 0.000001 0.000000 -0.000000 0.000000 -0.000060 -0.001186 7 H -0.000000 -0.000000 0.000000 0.000000 0.000015 -0.000010 8 H -0.000002 -0.000000 0.000000 -0.000000 -0.000025 0.000136 9 H -0.000000 -0.000000 0.000000 -0.000049 -0.000099 0.002736 10 H 0.000001 -0.000000 -0.000002 0.000022 -0.000129 -0.000009 11 N -0.000111 0.000004 -0.000109 -0.003506 0.006355 -0.000488 12 C 0.003480 0.000696 0.003523 -0.044106 0.000070 -0.000310 13 C 0.000865 0.004582 -0.039343 0.352208 0.000005 0.000035 14 C 0.004580 -0.043078 0.355945 -0.045050 -0.000000 -0.000000 15 C -0.042898 0.359316 -0.043393 0.004971 0.000000 -0.000000 16 C 0.354655 -0.043277 0.004662 0.000161 -0.000000 0.000000 17 C -0.038936 0.004735 0.000814 0.006732 0.000013 0.000001 18 H -0.005889 -0.000172 0.000017 -0.000171 0.000012 0.000005 19 H 0.603835 -0.005577 -0.000201 0.000017 0.000000 -0.000000 20 H -0.005577 0.605448 -0.005543 -0.000168 0.000000 -0.000000 21 H -0.000201 -0.005543 0.602834 -0.005990 -0.000000 0.000000 22 H 0.000017 -0.000168 -0.005990 0.605851 0.000020 -0.000002 23 H 0.000000 0.000000 -0.000000 0.000020 0.561110 -0.027368 24 H -0.000000 -0.000000 0.000000 -0.000002 -0.027368 0.599009 25 H -0.000000 -0.000000 0.000000 -0.000000 -0.003134 0.005946 26 H -0.000000 -0.000000 -0.000000 -0.000000 -0.002464 -0.005212 27 H -0.000000 0.000000 0.000000 -0.000000 -0.000019 0.004919 28 H 0.000000 -0.000000 -0.000000 0.000000 -0.000139 -0.000044 25 26 27 28 1 C -0.040291 -0.031430 0.373336 0.369030 2 C 0.373919 0.369231 -0.042683 -0.031574 3 C -0.041724 -0.030578 -0.002997 0.004512 4 C -0.002494 0.004148 -0.002124 0.000239 5 C 0.000313 -0.000113 -0.002980 0.004652 6 C -0.004998 0.004812 -0.042510 -0.032106 7 H -0.000010 -0.000168 -0.004224 -0.002166 8 H 0.004800 -0.000032 0.005883 -0.004256 9 H 0.000146 -0.000023 0.004878 -0.000040 10 H -0.000013 0.000011 -0.000013 -0.000138 11 N 0.000489 -0.000050 -0.000029 0.000002 12 C -0.000083 0.000003 -0.000003 -0.000001 13 C 0.000001 -0.000000 0.000000 -0.000000 14 C -0.000000 0.000000 -0.000000 0.000000 15 C 0.000000 -0.000000 -0.000000 -0.000000 16 C 0.000000 0.000000 0.000000 -0.000000 17 C 0.000004 -0.000000 0.000000 0.000000 18 H 0.000062 -0.000000 0.000001 -0.000001 19 H -0.000000 -0.000000 -0.000000 0.000000 20 H -0.000000 -0.000000 0.000000 -0.000000 21 H 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 -0.000000 -0.000000 0.000000 23 H -0.003134 -0.002464 -0.000019 -0.000139 24 H 0.005946 -0.005212 0.004919 -0.000044 25 H 0.599669 -0.035857 0.005869 -0.004178 26 H -0.035857 0.594302 -0.004114 -0.002286 27 H 0.005869 -0.004114 0.611747 -0.036316 28 H -0.004178 -0.002286 -0.036316 0.596685 Mulliken charges: 1 1 C -0.260393 2 C -0.267130 3 C -0.314797 4 C 0.315266 5 C -0.327410 6 C -0.265104 7 H 0.140577 8 H 0.140321 9 H 0.150471 10 H 0.166568 11 N -0.486363 12 C 0.239795 13 C -0.152521 14 C -0.137693 15 C -0.131628 16 C -0.137660 17 C -0.155101 18 H 0.123049 19 H 0.126185 20 H 0.123034 21 H 0.126787 22 H 0.127277 23 H 0.161754 24 H 0.143822 25 H 0.141565 26 H 0.139821 27 H 0.131381 28 H 0.138125 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009113 2 C 0.014256 3 C -0.009221 4 C 0.315266 5 C -0.010371 6 C 0.015794 11 N -0.486363 12 C 0.239795 13 C -0.025244 14 C -0.010906 15 C -0.008593 16 C -0.011475 17 C -0.032052 Electronic spatial extent (au): = 2995.5731 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7258 Y= 1.1512 Z= 1.0917 Tot= 2.3443 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.7398 YY= -77.3196 ZZ= -78.2799 XY= -1.2758 XZ= -1.2146 YZ= -3.8838 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0400 YY= -1.5398 ZZ= -2.5001 XY= -1.2758 XZ= -1.2146 YZ= -3.8838 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.7964 YYY= 2.5278 ZZZ= 1.8048 XYY= -0.1909 XXY= 1.5947 XXZ= 8.0745 XZZ= 6.9526 YZZ= 1.1864 YYZ= 1.3725 XYZ= 7.3038 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3120.1402 YYYY= -572.9195 ZZZZ= -307.5956 XXXY= -29.2667 XXXZ= -45.1923 YYYX= -5.0331 YYYZ= -12.2905 ZZZX= 0.2451 ZZZY= -3.7776 XXYY= -613.5567 XXZZ= -599.2224 YYZZ= -140.7825 XXYZ= -23.2200 YYXZ= 0.3374 ZZXY= 1.1349 N-N= 7.491534604468D+02 E-N=-2.704625342913D+03 KE= 5.159396209268D+02 B after Tr= 0.044176 -0.068170 -0.037446 Rot= 0.998570 -0.025725 -0.041897 -0.020983 Ang= -6.13 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 H,5,B9,6,A8,1,D7,0 N,4,B10,3,A9,2,D8,0 C,11,B11,4,A10,3,D9,0 C,12,B12,11,A11,4,D10,0 C,13,B13,12,A12,11,D11,0 C,14,B14,13,A13,12,D12,0 C,15,B15,14,A14,13,D13,0 C,16,B16,15,A15,14,D14,0 H,17,B17,16,A16,15,D15,0 H,16,B18,15,A17,14,D16,0 H,15,B19,14,A18,13,D17,0 H,14,B20,13,A19,12,D18,0 H,13,B21,12,A20,11,D19,0 H,3,B22,2,A21,1,D20,0 H,3,B23,2,A22,1,D21,0 H,2,B24,1,A23,6,D22,0 H,2,B25,1,A24,6,D23,0 H,1,B26,2,A25,3,D24,0 H,1,B27,2,A26,3,D25,0 Variables: B1=1.53552849 B2=1.54322099 B3=1.51423239 B4=1.51913974 B5=1.53564458 B6=1.09687654 B7=1.09900652 B8=1.1010397 B9=1.09279727 B10=1.27810444 B11=1.40988132 B12=1.40432049 B13=1.3934022 B14=1.39734001 B15=1.39571851 B16=1.39517332 B17=1.08671457 B18=1.08725884 B19=1.08637041 B20=1.08719911 B21=1.08625245 B22=1.0935748 B23=1.10131833 B24=1.09907975 B25=1.09678255 B26=1.10019219 B27=1.09720774 A1=111.42426963 A2=111.2278719 A3=114.34349256 A4=111.28808194 A5=110.57039683 A6=109.3278991 A7=108.53115623 A8=111.1035214 A9=118.54458474 A10=122.86690542 A11=119.47666827 A12=120.34137499 A13=120.58206961 A14=119.27273709 A15=120.52394303 A16=120.53152899 A17=120.08192788 A18=120.35928934 A19=119.39933585 A20=118.8798595 A21=111.72640303 A22=108.61672014 A23=109.38883339 A24=110.58745207 A25=109.31065689 A26=110.2321354 D1=53.5617143 D2=-52.69144218 D3=-55.40371297 D4=177.1864351 D5=-65.74907415 D6=65.56866797 D7=-176.68416445 D8=127.08582804 D9=-177.92130212 D10=-109.74208916 D11=-175.97348433 D12=1.03470988 D13=-0.08078002 D14=-0.46862766 D15=179.08119883 D16=179.56699822 D17=179.44720384 D18=-179.37028003 D19=4.00970756 D20=175.57332231 D21=-65.77959784 D22=65.17829041 D23=-177.64717828 D24=65.39292222 D25=-177.81710842 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C12H15N1\BESSELMAN\13-Feb-20 24\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C12H15N imine\\0,1 \C,0.1243919075,-0.5237518079,-0.0698755223\C,0.3732924926,-0.85262348 85,1.4092254446\C,1.7110463659,-0.260837201,1.9008905609\C,1.791681619 8,1.2240069451,1.6151711934\C,1.5166563132,1.5992624128,0.1690280597\C ,0.1851759302,0.9897716724,-0.3223755348\H,0.0556315404,1.2079766926,- 1.3894945383\H,-0.6474393029,1.4796837555,0.2016028473\H,2.3357688039, 1.1891989008,-0.4418655994\H,1.5249718553,2.6841097197,0.0377152943\N, 2.070101105,2.0169950879,2.5780851798\C,2.1264348179,3.4173168598,2.42 41670252\C,3.3684045981,4.0698702959,2.4858201426\C,3.4371587535,5.460 014199,2.4199225583\C,2.2727742144,6.2251494839,2.313453068\C,1.034854 0492,5.5818385926,2.2718008148\C,0.9574793809,4.1898565263,2.325723602 2\H,-0.0070157236,3.6894631224,2.3082826201\H,0.1200988253,6.164622676 9,2.1961874724\H,2.3300394377,7.309192227,2.2713496868\H,4.4075062925, 5.948811411,2.4587149452\H,4.2703544496,3.4728309717,2.5856945585\H,1. 8569519829,-0.4250545647,2.9721748648\H,2.5343522126,-0.7640411445,1.3 699900543\H,-0.4447787205,-0.4413040442,2.0171334189\H,0.3687884333,-1 .9376807818,1.5691077564\H,0.8842922975,-1.0257840094,-0.6870772086\H, -0.8481016815,-0.9197301477,-0.3881870047\\Version=ES64L-G16RevC.01\St ate=1-A\HF=-521.0632402\RMSD=4.681e-09\RMSF=8.277e-06\Dipole=-0.254752 ,-0.4199118,-0.7806507\Quadrupole=1.4674819,2.991861,-4.4593429,0.4477 956,-0.3248449,1.0702457\PG=C01 [X(C12H15N1)]\\@ The archive entry for this job was punched. Everything starts as somebody's daydream. -- Larry Niven Job cpu time: 0 days 0 hours 26 minutes 50.3 seconds. Elapsed time: 0 days 0 hours 26 minutes 56.2 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 13 07:33:06 2024. 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-1704971/106810/Gau-595493.chk" ------------- C12H15N imine ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1243919075,-0.5237518079,-0.0698755223 C,0,0.3732924926,-0.8526234885,1.4092254446 C,0,1.7110463659,-0.260837201,1.9008905609 C,0,1.7916816198,1.2240069451,1.6151711934 C,0,1.5166563132,1.5992624128,0.1690280597 C,0,0.1851759302,0.9897716724,-0.3223755348 H,0,0.0556315404,1.2079766926,-1.3894945383 H,0,-0.6474393029,1.4796837555,0.2016028473 H,0,2.3357688039,1.1891989008,-0.4418655994 H,0,1.5249718553,2.6841097197,0.0377152943 N,0,2.070101105,2.0169950879,2.5780851798 C,0,2.1264348179,3.4173168598,2.4241670252 C,0,3.3684045981,4.0698702959,2.4858201426 C,0,3.4371587535,5.460014199,2.4199225583 C,0,2.2727742144,6.2251494839,2.313453068 C,0,1.0348540492,5.5818385926,2.2718008148 C,0,0.9574793809,4.1898565263,2.3257236022 H,0,-0.0070157236,3.6894631224,2.3082826201 H,0,0.1200988253,6.1646226769,2.1961874724 H,0,2.3300394377,7.309192227,2.2713496868 H,0,4.4075062925,5.948811411,2.4587149452 H,0,4.2703544496,3.4728309717,2.5856945585 H,0,1.8569519829,-0.4250545647,2.9721748648 H,0,2.5343522126,-0.7640411445,1.3699900543 H,0,-0.4447787205,-0.4413040442,2.0171334189 H,0,0.3687884333,-1.9376807818,1.5691077564 H,0,0.8842922975,-1.0257840094,-0.6870772086 H,0,-0.8481016815,-0.9197301477,-0.3881870047 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5355 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5356 calculate D2E/DX2 analytically ! ! R3 R(1,27) 1.1002 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.0972 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5432 calculate D2E/DX2 analytically ! ! R6 R(2,25) 1.0991 calculate D2E/DX2 analytically ! ! R7 R(2,26) 1.0968 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5142 calculate D2E/DX2 analytically ! ! R9 R(3,23) 1.0936 calculate D2E/DX2 analytically ! ! R10 R(3,24) 1.1013 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5191 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.2781 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5446 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.101 calculate D2E/DX2 analytically ! ! R15 R(5,10) 1.0928 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0969 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.099 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.4099 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.4043 calculate D2E/DX2 analytically ! ! R20 R(12,17) 1.4046 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.3934 calculate D2E/DX2 analytically ! ! R22 R(13,22) 1.0863 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.3973 calculate D2E/DX2 analytically ! ! R24 R(14,21) 1.0872 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.3957 calculate D2E/DX2 analytically ! ! R26 R(15,20) 1.0864 calculate D2E/DX2 analytically ! ! R27 R(16,17) 1.3952 calculate D2E/DX2 analytically ! ! R28 R(16,19) 1.0873 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.0867 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.2881 calculate D2E/DX2 analytically ! ! A2 A(2,1,27) 109.3107 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 110.2321 calculate D2E/DX2 analytically ! ! A4 A(6,1,27) 109.2784 calculate D2E/DX2 analytically ! ! A5 A(6,1,28) 110.0646 calculate D2E/DX2 analytically ! ! A6 A(27,1,28) 106.5444 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.4243 calculate D2E/DX2 analytically ! ! A8 A(1,2,25) 109.3888 calculate D2E/DX2 analytically ! ! A9 A(1,2,26) 110.5875 calculate D2E/DX2 analytically ! ! A10 A(3,2,25) 108.9955 calculate D2E/DX2 analytically ! ! A11 A(3,2,26) 109.6633 calculate D2E/DX2 analytically ! ! A12 A(25,2,26) 106.6518 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.2279 calculate D2E/DX2 analytically ! ! A14 A(2,3,23) 111.7264 calculate D2E/DX2 analytically ! ! A15 A(2,3,24) 108.6167 calculate D2E/DX2 analytically ! ! A16 A(4,3,23) 108.9649 calculate D2E/DX2 analytically ! ! A17 A(4,3,24) 108.4982 calculate D2E/DX2 analytically ! ! A18 A(23,3,24) 107.6908 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 114.3435 calculate D2E/DX2 analytically ! ! A20 A(3,4,11) 118.5446 calculate D2E/DX2 analytically ! ! A21 A(5,4,11) 127.1115 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 111.1889 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 107.5472 calculate D2E/DX2 analytically ! ! A24 A(4,5,10) 110.9916 calculate D2E/DX2 analytically ! ! A25 A(6,5,9) 108.5312 calculate D2E/DX2 analytically ! ! A26 A(6,5,10) 111.1035 calculate D2E/DX2 analytically ! ! A27 A(9,5,10) 107.3011 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 111.76 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 110.5704 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 109.3279 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 109.4401 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 108.9953 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 106.5998 calculate D2E/DX2 analytically ! ! A34 A(4,11,12) 122.8669 calculate D2E/DX2 analytically ! ! A35 A(11,12,13) 119.4767 calculate D2E/DX2 analytically ! ! A36 A(11,12,17) 121.377 calculate D2E/DX2 analytically ! ! A37 A(13,12,17) 118.9152 calculate D2E/DX2 analytically ! ! A38 A(12,13,14) 120.3414 calculate D2E/DX2 analytically ! ! A39 A(12,13,22) 118.8799 calculate D2E/DX2 analytically ! ! A40 A(14,13,22) 120.7788 calculate D2E/DX2 analytically ! ! A41 A(13,14,15) 120.5821 calculate D2E/DX2 analytically ! ! A42 A(13,14,21) 119.3993 calculate D2E/DX2 analytically ! ! A43 A(15,14,21) 120.0174 calculate D2E/DX2 analytically ! ! A44 A(14,15,16) 119.2727 calculate D2E/DX2 analytically ! ! A45 A(14,15,20) 120.3593 calculate D2E/DX2 analytically ! ! A46 A(16,15,20) 120.3663 calculate D2E/DX2 analytically ! ! A47 A(15,16,17) 120.5239 calculate D2E/DX2 analytically ! ! A48 A(15,16,19) 120.0819 calculate D2E/DX2 analytically ! ! A49 A(17,16,19) 119.3941 calculate D2E/DX2 analytically ! ! A50 A(12,17,16) 120.3509 calculate D2E/DX2 analytically ! ! A51 A(12,17,18) 119.1104 calculate D2E/DX2 analytically ! ! A52 A(16,17,18) 120.5315 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -55.4037 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,25) 65.1783 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,26) -177.6472 calculate D2E/DX2 analytically ! ! D4 D(27,1,2,3) 65.3929 calculate D2E/DX2 analytically ! ! D5 D(27,1,2,25) -174.0251 calculate D2E/DX2 analytically ! ! D6 D(27,1,2,26) -56.8505 calculate D2E/DX2 analytically ! ! D7 D(28,1,2,3) -177.8171 calculate D2E/DX2 analytically ! ! D8 D(28,1,2,25) -57.2351 calculate D2E/DX2 analytically ! ! D9 D(28,1,2,26) 59.9394 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 55.0079 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 177.1864 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -65.7491 calculate D2E/DX2 analytically ! ! D13 D(27,1,6,5) -65.8077 calculate D2E/DX2 analytically ! ! D14 D(27,1,6,7) 56.3709 calculate D2E/DX2 analytically ! ! D15 D(27,1,6,8) 173.4354 calculate D2E/DX2 analytically ! ! D16 D(28,1,6,5) 177.5179 calculate D2E/DX2 analytically ! ! D17 D(28,1,6,7) -60.3035 calculate D2E/DX2 analytically ! ! D18 D(28,1,6,8) 56.761 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 53.5617 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,23) 175.5733 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,24) -65.7796 calculate D2E/DX2 analytically ! ! D22 D(25,2,3,4) -67.2509 calculate D2E/DX2 analytically ! ! D23 D(25,2,3,23) 54.7607 calculate D2E/DX2 analytically ! ! D24 D(25,2,3,24) 173.4078 calculate D2E/DX2 analytically ! ! D25 D(26,2,3,4) 176.3366 calculate D2E/DX2 analytically ! ! D26 D(26,2,3,23) -61.6518 calculate D2E/DX2 analytically ! ! D27 D(26,2,3,24) 56.9953 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -52.6914 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,11) 127.0858 calculate D2E/DX2 analytically ! ! D30 D(23,3,4,5) -176.2918 calculate D2E/DX2 analytically ! ! D31 D(23,3,4,11) 3.4854 calculate D2E/DX2 analytically ! ! D32 D(24,3,4,5) 66.7206 calculate D2E/DX2 analytically ! ! D33 D(24,3,4,11) -113.5022 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 52.1029 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,9) -66.5876 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,10) 176.3215 calculate D2E/DX2 analytically ! ! D37 D(11,4,5,6) -127.6518 calculate D2E/DX2 analytically ! ! D38 D(11,4,5,9) 113.6578 calculate D2E/DX2 analytically ! ! D39 D(11,4,5,10) -3.4332 calculate D2E/DX2 analytically ! ! D40 D(3,4,11,12) -177.9213 calculate D2E/DX2 analytically ! ! D41 D(5,4,11,12) 1.8242 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,1) -52.5289 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,7) -175.3534 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,8) 68.4215 calculate D2E/DX2 analytically ! ! D45 D(9,5,6,1) 65.5687 calculate D2E/DX2 analytically ! ! D46 D(9,5,6,7) -57.2558 calculate D2E/DX2 analytically ! ! D47 D(9,5,6,8) -173.4809 calculate D2E/DX2 analytically ! ! D48 D(10,5,6,1) -176.6842 calculate D2E/DX2 analytically ! ! D49 D(10,5,6,7) 60.4913 calculate D2E/DX2 analytically ! ! D50 D(10,5,6,8) -55.7338 calculate D2E/DX2 analytically ! ! D51 D(4,11,12,13) -109.7421 calculate D2E/DX2 analytically ! ! D52 D(4,11,12,17) 75.8412 calculate D2E/DX2 analytically ! ! D53 D(11,12,13,14) -175.9735 calculate D2E/DX2 analytically ! ! D54 D(11,12,13,22) 4.0097 calculate D2E/DX2 analytically ! ! D55 D(17,12,13,14) -1.4187 calculate D2E/DX2 analytically ! ! D56 D(17,12,13,22) 178.5645 calculate D2E/DX2 analytically ! ! D57 D(11,12,17,16) 175.3199 calculate D2E/DX2 analytically ! ! D58 D(11,12,17,18) -3.709 calculate D2E/DX2 analytically ! ! D59 D(13,12,17,16) 0.8726 calculate D2E/DX2 analytically ! ! D60 D(13,12,17,18) -178.1563 calculate D2E/DX2 analytically ! ! D61 D(12,13,14,15) 1.0347 calculate D2E/DX2 analytically ! ! D62 D(12,13,14,21) -179.3703 calculate D2E/DX2 analytically ! ! D63 D(22,13,14,15) -178.9482 calculate D2E/DX2 analytically ! ! D64 D(22,13,14,21) 0.6469 calculate D2E/DX2 analytically ! ! D65 D(13,14,15,16) -0.0808 calculate D2E/DX2 analytically ! ! D66 D(13,14,15,20) 179.4472 calculate D2E/DX2 analytically ! ! D67 D(21,14,15,16) -179.6733 calculate D2E/DX2 analytically ! ! D68 D(21,14,15,20) -0.1453 calculate D2E/DX2 analytically ! ! D69 D(14,15,16,17) -0.4686 calculate D2E/DX2 analytically ! ! D70 D(14,15,16,19) 179.567 calculate D2E/DX2 analytically ! ! D71 D(20,15,16,17) -179.9966 calculate D2E/DX2 analytically ! ! D72 D(20,15,16,19) 0.039 calculate D2E/DX2 analytically ! ! D73 D(15,16,17,12) 0.0662 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,18) 179.0812 calculate D2E/DX2 analytically ! ! D75 D(19,16,17,12) -179.9691 calculate D2E/DX2 analytically ! ! D76 D(19,16,17,18) -0.9542 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 0.124392 -0.523752 -0.069876 2 6 0 0.373292 -0.852623 1.409225 3 6 0 1.711046 -0.260837 1.900891 4 6 0 1.791682 1.224007 1.615171 5 6 0 1.516656 1.599262 0.169028 6 6 0 0.185176 0.989772 -0.322376 7 1 0 0.055632 1.207977 -1.389495 8 1 0 -0.647439 1.479684 0.201603 9 1 0 2.335769 1.189199 -0.441866 10 1 0 1.524972 2.684110 0.037715 11 7 0 2.070101 2.016995 2.578085 12 6 0 2.126435 3.417317 2.424167 13 6 0 3.368405 4.069870 2.485820 14 6 0 3.437159 5.460014 2.419923 15 6 0 2.272774 6.225149 2.313453 16 6 0 1.034854 5.581839 2.271801 17 6 0 0.957479 4.189857 2.325724 18 1 0 -0.007016 3.689463 2.308283 19 1 0 0.120099 6.164623 2.196187 20 1 0 2.330039 7.309192 2.271350 21 1 0 4.407506 5.948811 2.458715 22 1 0 4.270354 3.472831 2.585695 23 1 0 1.856952 -0.425055 2.972175 24 1 0 2.534352 -0.764041 1.369990 25 1 0 -0.444779 -0.441304 2.017133 26 1 0 0.368788 -1.937681 1.569108 27 1 0 0.884292 -1.025784 -0.687077 28 1 0 -0.848102 -0.919730 -0.388187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535528 0.000000 3 C 2.543721 1.543221 0.000000 4 C 2.945148 2.523219 1.514232 0.000000 5 C 2.550032 2.976091 2.548942 1.519140 0.000000 6 C 1.535645 2.535399 2.972409 2.527808 1.544602 7 H 2.178303 3.489959 3.965406 3.470179 2.171794 8 H 2.164065 2.817783 3.388133 2.830699 2.167642 9 H 2.821837 3.383325 2.825135 2.128061 1.101040 10 H 3.501939 3.964327 3.489808 2.165964 1.092797 11 N 4.153658 3.532719 2.403338 1.278104 2.506862 12 C 5.075475 4.726098 3.738340 2.361597 2.960203 13 C 6.177100 5.861800 4.673757 3.367940 3.860104 14 C 7.278666 7.089300 5.998083 4.615081 4.864181 15 C 7.472849 7.383802 6.523325 5.072521 5.154523 16 C 6.602320 6.525642 5.893358 4.471537 4.529316 17 C 5.352666 5.158280 4.533985 3.161810 3.416898 18 H 4.839843 4.645803 4.326959 3.129567 3.356624 19 H 7.061828 7.065774 6.626073 5.247995 5.186739 20 H 8.467658 8.437260 7.604324 6.144093 6.138782 21 H 8.162899 7.977207 6.792776 5.466066 5.702478 22 H 6.341430 5.939758 4.578132 3.484673 4.115020 23 H 3.502224 2.197014 1.093575 2.136615 3.474377 24 H 2.817598 2.163230 1.101318 2.136354 2.839581 25 H 2.164800 1.099080 2.166486 2.817195 3.380330 26 H 2.178346 1.096783 2.173371 3.467422 3.973385 27 H 1.100192 2.164622 2.822453 3.344438 2.832608 28 H 1.097208 2.174166 3.496177 3.946835 3.499699 6 7 8 9 10 6 C 0.000000 7 H 1.096877 0.000000 8 H 1.099007 1.760603 0.000000 9 H 2.163122 2.469287 3.065610 0.000000 10 H 2.189863 2.524848 2.489352 1.766960 0.000000 11 N 3.608435 4.522642 3.649849 3.142599 2.682478 12 C 4.147886 4.869643 4.048283 3.636272 2.567976 13 C 5.244608 5.846620 5.296576 4.235085 3.363301 14 C 6.170791 6.635225 6.119470 5.257638 4.127592 15 C 6.222125 6.618124 5.958775 5.740779 4.275179 16 C 5.342170 5.787454 4.893210 5.324627 3.691637 17 C 4.224858 4.848483 3.799038 4.308501 2.797196 18 H 3.774339 4.453679 3.119514 4.393549 2.917738 19 H 5.755561 6.117974 5.149382 6.051724 4.329739 20 H 7.159813 7.469909 6.865304 6.694467 5.198908 21 H 7.081992 7.498203 7.114783 5.946375 4.982823 22 H 5.595636 6.220577 5.817321 4.257196 3.827715 23 H 3.956088 4.993567 4.192383 3.806672 4.288143 24 H 3.385054 4.200912 4.064877 2.671592 3.831912 25 H 2.813916 3.817807 2.650928 4.054215 4.191208 26 H 3.490186 4.329729 3.818530 4.205996 5.004285 27 H 2.164310 2.483899 3.068114 2.659523 3.833941 28 H 2.172140 2.519223 2.478972 3.819358 4.335958 11 12 13 14 15 11 N 0.000000 12 C 1.409881 0.000000 13 C 2.430720 1.404320 0.000000 14 C 3.707862 2.427062 1.393402 0.000000 15 C 4.221335 2.813822 2.423911 1.397340 0.000000 16 C 3.724736 2.428975 2.788783 2.409948 1.395719 17 C 2.454168 1.404623 2.419212 2.787648 2.423338 18 H 2.680365 2.153858 3.401425 3.874229 3.409864 19 H 4.599040 3.409552 3.875999 3.398443 2.156716 20 H 5.307448 3.900193 3.408432 2.160381 1.086370 21 H 4.575685 3.407777 2.147298 1.087199 2.157439 22 H 2.638301 2.150713 1.086252 2.161155 3.411700 23 H 2.482810 3.890598 4.767114 6.118502 6.695673 24 H 3.067440 4.331448 5.030648 6.376228 7.057431 25 H 3.561253 4.654650 5.925431 7.075114 7.205172 26 H 4.421760 5.700565 6.777074 8.053861 8.414928 27 H 4.618001 5.564522 6.496444 7.631262 7.969134 28 H 5.093038 5.963823 7.136873 8.182303 8.251547 16 17 18 19 20 16 C 0.000000 17 C 1.395173 0.000000 18 H 2.160534 1.086715 0.000000 19 H 1.087259 2.148880 2.480955 0.000000 20 H 2.158994 3.408392 4.308785 2.489885 0.000000 21 H 3.397704 3.874828 4.961380 4.300855 2.490303 22 H 3.874907 3.399537 4.291827 4.962064 4.310604 23 H 6.103207 4.745983 4.565565 6.858765 7.780330 24 H 6.582701 5.285930 5.212739 7.383604 8.125964 25 H 6.207448 4.848629 4.164090 6.632452 8.236166 26 H 7.581596 6.202075 5.687913 8.130338 9.478624 27 H 7.241430 6.023722 5.656869 7.784546 8.961825 28 H 7.272651 6.060801 5.405834 7.602924 9.213516 21 22 23 24 25 21 H 0.000000 22 H 2.483025 0.000000 23 H 6.884413 4.600803 0.000000 24 H 7.053823 4.737375 1.772224 0.000000 25 H 8.035748 6.154364 2.492054 3.065644 0.000000 26 H 8.905021 6.747541 2.543868 2.471183 1.761182 27 H 8.423421 6.512602 3.833676 2.650044 3.069332 28 H 9.105116 7.371374 4.342125 3.815288 2.485383 26 27 28 26 H 0.000000 27 H 2.487503 0.000000 28 H 2.519533 1.761185 0.000000 Stoichiometry C12H15N Framework group C1[X(C12H15N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.584101 0.780582 0.254494 2 6 0 3.393456 -0.359013 -0.756854 3 6 0 2.328572 -1.367147 -0.276000 4 6 0 1.028135 -0.670256 0.064743 5 6 0 1.174480 0.488471 1.036197 6 6 0 2.253686 1.484804 0.558255 7 1 0 2.394318 2.263037 1.318331 8 1 0 1.895539 1.992422 -0.348316 9 1 0 1.488136 0.071282 2.005662 10 1 0 0.216885 0.991037 1.193185 11 7 0 -0.050734 -1.092606 -0.474897 12 6 0 -1.304307 -0.485689 -0.255869 13 6 0 -2.275166 -1.159497 0.502769 14 6 0 -3.547991 -0.614894 0.660545 15 6 0 -3.883679 0.596371 0.050045 16 6 0 -2.928118 1.259765 -0.721216 17 6 0 -1.647737 0.727375 -0.875141 18 1 0 -0.908255 1.236179 -1.487704 19 1 0 -3.177362 2.199512 -1.207922 20 1 0 -4.879920 1.013216 0.168132 21 1 0 -4.284608 -1.144535 1.259609 22 1 0 -2.016097 -2.109239 0.961918 23 1 0 2.132671 -2.137923 -1.026622 24 1 0 2.703517 -1.869471 0.629533 25 1 0 3.079200 0.059594 -1.723285 26 1 0 4.342034 -0.880405 -0.933719 27 1 0 4.000678 0.372989 1.187636 28 1 0 4.315807 1.505315 -0.123967 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0726306 0.4159890 0.3851242 Standard basis: 6-31G(d) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 424 primitive gaussians, 225 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 749.1534604468 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 225 RedAO= T EigKep= 4.62D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106810/Gau-595493.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) = -521.063240195 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 225 NOA= 47 NOB= 47 NVA= 178 NVB= 178 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 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=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.62D-15 1.15D-09 XBig12= 1.68D+02 5.49D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.62D-15 1.15D-09 XBig12= 2.12D+01 1.21D+00. 84 vectors produced by pass 2 Test12= 9.62D-15 1.15D-09 XBig12= 2.33D-01 5.77D-02. 84 vectors produced by pass 3 Test12= 9.62D-15 1.15D-09 XBig12= 7.93D-04 2.69D-03. 84 vectors produced by pass 4 Test12= 9.62D-15 1.15D-09 XBig12= 6.69D-07 7.45D-05. 54 vectors produced by pass 5 Test12= 9.62D-15 1.15D-09 XBig12= 4.21D-10 1.74D-06. 4 vectors produced by pass 6 Test12= 9.62D-15 1.15D-09 XBig12= 2.51D-13 6.00D-08. 1 vectors produced by pass 7 Test12= 9.62D-15 1.15D-09 XBig12= 1.79D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 479 with 87 vectors. Isotropic polarizability for W= 0.000000 129.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.32309 -10.23663 -10.21347 -10.19127 -10.19031 Alpha occ. eigenvalues -- -10.18864 -10.18723 -10.18565 -10.18332 -10.18270 Alpha occ. eigenvalues -- -10.17993 -10.17796 -10.17759 -0.92861 -0.84150 Alpha occ. eigenvalues -- -0.81906 -0.75167 -0.74321 -0.73554 -0.70211 Alpha occ. eigenvalues -- -0.62422 -0.60741 -0.59740 -0.57704 -0.53603 Alpha occ. eigenvalues -- -0.50677 -0.48069 -0.45896 -0.45082 -0.44645 Alpha occ. eigenvalues -- -0.43242 -0.42501 -0.41172 -0.40955 -0.40186 Alpha occ. eigenvalues -- -0.38775 -0.36195 -0.35289 -0.34744 -0.34496 Alpha occ. eigenvalues -- -0.33519 -0.32591 -0.32109 -0.28718 -0.27068 Alpha occ. eigenvalues -- -0.24206 -0.20721 Alpha virt. eigenvalues -- -0.00879 0.00863 0.02170 0.08919 0.09933 Alpha virt. eigenvalues -- 0.11199 0.12697 0.14215 0.14996 0.15614 Alpha virt. eigenvalues -- 0.15887 0.16682 0.16800 0.17178 0.17520 Alpha virt. eigenvalues -- 0.17808 0.18442 0.19259 0.20984 0.21893 Alpha virt. eigenvalues -- 0.22870 0.23832 0.25567 0.26998 0.27404 Alpha virt. eigenvalues -- 0.29584 0.30846 0.31378 0.35594 0.36232 Alpha virt. eigenvalues -- 0.43891 0.47141 0.51647 0.51782 0.52656 Alpha virt. eigenvalues -- 0.53888 0.54404 0.55088 0.55534 0.56431 Alpha virt. eigenvalues -- 0.57475 0.57730 0.59187 0.60124 0.60868 Alpha virt. eigenvalues -- 0.62051 0.62252 0.62523 0.62835 0.63852 Alpha virt. eigenvalues -- 0.65465 0.66007 0.67381 0.68532 0.70708 Alpha virt. eigenvalues -- 0.73150 0.74663 0.75061 0.78014 0.79774 Alpha virt. eigenvalues -- 0.81299 0.82718 0.83610 0.84268 0.84788 Alpha virt. eigenvalues -- 0.84853 0.85731 0.86045 0.87190 0.87237 Alpha virt. eigenvalues -- 0.88916 0.89919 0.92196 0.92628 0.93641 Alpha virt. eigenvalues -- 0.94193 0.94958 0.95976 0.96765 0.97500 Alpha virt. eigenvalues -- 1.01157 1.01964 1.05215 1.07426 1.09148 Alpha virt. eigenvalues -- 1.11981 1.14248 1.16433 1.20993 1.21352 Alpha virt. eigenvalues -- 1.22596 1.26760 1.28950 1.36571 1.39448 Alpha virt. eigenvalues -- 1.40555 1.43881 1.45279 1.46395 1.47543 Alpha virt. eigenvalues -- 1.49703 1.49978 1.52074 1.53895 1.56968 Alpha virt. eigenvalues -- 1.60998 1.64666 1.69956 1.70503 1.76846 Alpha virt. eigenvalues -- 1.80323 1.81785 1.83318 1.84352 1.86694 Alpha virt. eigenvalues -- 1.89126 1.89984 1.91529 1.92568 1.93925 Alpha virt. eigenvalues -- 1.95956 1.97620 1.98405 1.99592 2.02940 Alpha virt. eigenvalues -- 2.03202 2.05971 2.06990 2.11150 2.13084 Alpha virt. eigenvalues -- 2.14994 2.15550 2.16011 2.17367 2.23266 Alpha virt. eigenvalues -- 2.24829 2.29194 2.29768 2.31215 2.32470 Alpha virt. eigenvalues -- 2.34809 2.35868 2.38768 2.39219 2.40595 Alpha virt. eigenvalues -- 2.48095 2.49792 2.52233 2.57734 2.58515 Alpha virt. eigenvalues -- 2.61420 2.62783 2.66379 2.69281 2.71007 Alpha virt. eigenvalues -- 2.72366 2.74037 2.74846 2.75445 2.82520 Alpha virt. eigenvalues -- 2.83888 2.99363 3.09701 3.17180 3.42669 Alpha virt. eigenvalues -- 4.09880 4.10890 4.11430 4.13751 4.19345 Alpha virt. eigenvalues -- 4.23824 4.26134 4.34362 4.39124 4.52610 Alpha virt. eigenvalues -- 4.55160 4.55734 4.72420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.001697 0.380029 -0.043193 -0.013788 -0.045860 0.382320 2 C 0.380029 5.018136 0.353130 -0.032723 -0.006688 -0.045309 3 C -0.043193 0.353130 5.185753 0.355581 -0.105277 -0.010052 4 C -0.013788 -0.032723 0.355581 4.639396 0.348176 -0.026247 5 C -0.045860 -0.006688 -0.105277 0.348176 5.211448 0.351226 6 C 0.382320 -0.045309 -0.010052 -0.026247 0.351226 5.014177 7 H -0.031641 0.004834 -0.000011 0.003510 -0.031634 0.368235 8 H -0.040097 -0.004857 -0.000179 -0.003900 -0.040907 0.373741 9 H -0.003840 -0.001232 -0.000475 -0.036837 0.359215 -0.038602 10 H 0.003973 0.000067 0.004568 -0.030715 0.362037 -0.030004 11 N 0.000233 0.000082 -0.063640 0.601719 -0.074384 0.001818 12 C 0.000036 -0.000124 0.006608 -0.054813 -0.012840 0.000181 13 C -0.000001 -0.000001 -0.000398 -0.000429 0.002013 -0.000015 14 C -0.000000 0.000000 0.000005 -0.000110 0.000012 0.000001 15 C 0.000000 0.000000 -0.000000 0.000034 0.000030 0.000000 16 C -0.000000 -0.000001 0.000007 0.000120 -0.000382 -0.000017 17 C -0.000015 0.000023 -0.000217 -0.005389 -0.000853 -0.000200 18 H -0.000010 0.000006 -0.000249 0.003361 0.000743 -0.000102 19 H 0.000000 0.000000 -0.000000 -0.000006 -0.000000 0.000001 20 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 21 H -0.000000 -0.000000 -0.000000 -0.000002 0.000000 -0.000000 22 H -0.000000 0.000001 -0.000118 0.001624 0.000276 0.000000 23 H 0.003970 -0.025713 0.346808 -0.027676 0.006692 -0.000060 24 H -0.004065 -0.041423 0.356935 -0.035921 0.002495 -0.001186 25 H -0.040291 0.373919 -0.041724 -0.002494 0.000313 -0.004998 26 H -0.031430 0.369231 -0.030578 0.004148 -0.000113 0.004812 27 H 0.373336 -0.042683 -0.002997 -0.002124 -0.002980 -0.042510 28 H 0.369030 -0.031574 0.004512 0.000239 0.004652 -0.032106 7 8 9 10 11 12 1 C -0.031641 -0.040097 -0.003840 0.003973 0.000233 0.000036 2 C 0.004834 -0.004857 -0.001232 0.000067 0.000082 -0.000124 3 C -0.000011 -0.000179 -0.000475 0.004568 -0.063640 0.006608 4 C 0.003510 -0.003900 -0.036837 -0.030715 0.601719 -0.054813 5 C -0.031634 -0.040907 0.359215 0.362037 -0.074384 -0.012840 6 C 0.368235 0.373741 -0.038602 -0.030004 0.001818 0.000181 7 H 0.595585 -0.035953 -0.005358 -0.001491 -0.000119 -0.000002 8 H -0.035953 0.601216 0.005899 -0.003543 0.000561 -0.000166 9 H -0.005358 0.005899 0.591411 -0.030000 0.001345 0.000290 10 H -0.001491 -0.003543 -0.030000 0.552217 -0.010486 0.010140 11 N -0.000119 0.000561 0.001345 -0.010486 6.887669 0.261887 12 C -0.000002 -0.000166 0.000290 0.010140 0.261887 4.640259 13 C 0.000002 0.000001 0.000068 0.000742 -0.064480 0.527361 14 C -0.000000 -0.000000 -0.000013 -0.000064 0.004870 -0.010125 15 C -0.000000 0.000000 -0.000001 -0.000094 0.000348 -0.035524 16 C -0.000000 0.000025 0.000014 0.000119 0.005308 -0.010339 17 C 0.000018 0.000265 0.000067 0.006448 -0.063068 0.519433 18 H 0.000010 0.001069 0.000029 -0.000213 -0.005857 -0.045325 19 H -0.000000 -0.000002 -0.000000 0.000001 -0.000111 0.003480 20 H -0.000000 -0.000000 -0.000000 -0.000000 0.000004 0.000696 21 H 0.000000 0.000000 0.000000 -0.000002 -0.000109 0.003523 22 H 0.000000 -0.000000 -0.000049 0.000022 -0.003506 -0.044106 23 H 0.000015 -0.000025 -0.000099 -0.000129 0.006355 0.000070 24 H -0.000010 0.000136 0.002736 -0.000009 -0.000488 -0.000310 25 H -0.000010 0.004800 0.000146 -0.000013 0.000489 -0.000083 26 H -0.000168 -0.000032 -0.000023 0.000011 -0.000050 0.000003 27 H -0.004224 0.005883 0.004878 -0.000013 -0.000029 -0.000003 28 H -0.002166 -0.004256 -0.000040 -0.000138 0.000002 -0.000001 13 14 15 16 17 18 1 C -0.000001 -0.000000 0.000000 -0.000000 -0.000015 -0.000010 2 C -0.000001 0.000000 0.000000 -0.000001 0.000023 0.000006 3 C -0.000398 0.000005 -0.000000 0.000007 -0.000217 -0.000249 4 C -0.000429 -0.000110 0.000034 0.000120 -0.005389 0.003361 5 C 0.002013 0.000012 0.000030 -0.000382 -0.000853 0.000743 6 C -0.000015 0.000001 0.000000 -0.000017 -0.000200 -0.000102 7 H 0.000002 -0.000000 -0.000000 -0.000000 0.000018 0.000010 8 H 0.000001 -0.000000 0.000000 0.000025 0.000265 0.001069 9 H 0.000068 -0.000013 -0.000001 0.000014 0.000067 0.000029 10 H 0.000742 -0.000064 -0.000094 0.000119 0.006448 -0.000213 11 N -0.064480 0.004870 0.000348 0.005308 -0.063068 -0.005857 12 C 0.527361 -0.010125 -0.035524 -0.010339 0.519433 -0.045325 13 C 4.976763 0.520856 -0.038963 -0.043067 -0.052698 0.006412 14 C 0.520856 4.872117 0.545637 -0.024508 -0.043640 0.000257 15 C -0.038963 0.545637 4.866242 0.550303 -0.039233 0.004851 16 C -0.043067 -0.024508 0.550303 4.874950 0.512952 -0.044025 17 C -0.052698 -0.043640 -0.039233 0.512952 4.996155 0.351691 18 H 0.006412 0.000257 0.004851 -0.044025 0.351691 0.610440 19 H 0.000865 0.004580 -0.042898 0.354655 -0.038936 -0.005889 20 H 0.004582 -0.043078 0.359316 -0.043277 0.004735 -0.000172 21 H -0.039343 0.355945 -0.043393 0.004662 0.000814 0.000017 22 H 0.352208 -0.045050 0.004971 0.000161 0.006732 -0.000171 23 H 0.000005 -0.000000 0.000000 -0.000000 0.000013 0.000012 24 H 0.000035 -0.000000 -0.000000 0.000000 0.000001 0.000005 25 H 0.000001 -0.000000 0.000000 0.000000 0.000004 0.000062 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 0.000001 28 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000001 19 20 21 22 23 24 1 C 0.000000 0.000000 -0.000000 -0.000000 0.003970 -0.004065 2 C 0.000000 -0.000000 -0.000000 0.000001 -0.025713 -0.041423 3 C -0.000000 0.000000 -0.000000 -0.000118 0.346808 0.356935 4 C -0.000006 -0.000000 -0.000002 0.001624 -0.027676 -0.035921 5 C -0.000000 0.000000 0.000000 0.000276 0.006692 0.002495 6 C 0.000001 0.000000 -0.000000 0.000000 -0.000060 -0.001186 7 H -0.000000 -0.000000 0.000000 0.000000 0.000015 -0.000010 8 H -0.000002 -0.000000 0.000000 -0.000000 -0.000025 0.000136 9 H -0.000000 -0.000000 0.000000 -0.000049 -0.000099 0.002736 10 H 0.000001 -0.000000 -0.000002 0.000022 -0.000129 -0.000009 11 N -0.000111 0.000004 -0.000109 -0.003506 0.006355 -0.000488 12 C 0.003480 0.000696 0.003523 -0.044106 0.000070 -0.000310 13 C 0.000865 0.004582 -0.039343 0.352208 0.000005 0.000035 14 C 0.004580 -0.043078 0.355945 -0.045050 -0.000000 -0.000000 15 C -0.042898 0.359316 -0.043393 0.004971 0.000000 -0.000000 16 C 0.354655 -0.043277 0.004662 0.000161 -0.000000 0.000000 17 C -0.038936 0.004735 0.000814 0.006732 0.000013 0.000001 18 H -0.005889 -0.000172 0.000017 -0.000171 0.000012 0.000005 19 H 0.603835 -0.005577 -0.000201 0.000017 0.000000 -0.000000 20 H -0.005577 0.605448 -0.005543 -0.000168 0.000000 -0.000000 21 H -0.000201 -0.005543 0.602834 -0.005990 -0.000000 0.000000 22 H 0.000017 -0.000168 -0.005990 0.605851 0.000020 -0.000002 23 H 0.000000 0.000000 -0.000000 0.000020 0.561110 -0.027368 24 H -0.000000 -0.000000 0.000000 -0.000002 -0.027368 0.599009 25 H -0.000000 -0.000000 0.000000 -0.000000 -0.003134 0.005946 26 H -0.000000 -0.000000 -0.000000 -0.000000 -0.002464 -0.005212 27 H -0.000000 0.000000 0.000000 -0.000000 -0.000019 0.004919 28 H 0.000000 -0.000000 -0.000000 0.000000 -0.000139 -0.000044 25 26 27 28 1 C -0.040291 -0.031430 0.373336 0.369030 2 C 0.373919 0.369231 -0.042683 -0.031574 3 C -0.041724 -0.030578 -0.002997 0.004512 4 C -0.002494 0.004148 -0.002124 0.000239 5 C 0.000313 -0.000113 -0.002980 0.004652 6 C -0.004998 0.004812 -0.042510 -0.032106 7 H -0.000010 -0.000168 -0.004224 -0.002166 8 H 0.004800 -0.000032 0.005883 -0.004256 9 H 0.000146 -0.000023 0.004878 -0.000040 10 H -0.000013 0.000011 -0.000013 -0.000138 11 N 0.000489 -0.000050 -0.000029 0.000002 12 C -0.000083 0.000003 -0.000003 -0.000001 13 C 0.000001 -0.000000 0.000000 -0.000000 14 C -0.000000 0.000000 -0.000000 0.000000 15 C 0.000000 -0.000000 -0.000000 -0.000000 16 C 0.000000 0.000000 0.000000 -0.000000 17 C 0.000004 -0.000000 0.000000 0.000000 18 H 0.000062 -0.000000 0.000001 -0.000001 19 H -0.000000 -0.000000 -0.000000 0.000000 20 H -0.000000 -0.000000 0.000000 -0.000000 21 H 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 -0.000000 -0.000000 0.000000 23 H -0.003134 -0.002464 -0.000019 -0.000139 24 H 0.005946 -0.005212 0.004919 -0.000044 25 H 0.599670 -0.035857 0.005869 -0.004178 26 H -0.035857 0.594302 -0.004114 -0.002286 27 H 0.005869 -0.004114 0.611747 -0.036316 28 H -0.004178 -0.002286 -0.036316 0.596685 Mulliken charges: 1 1 C -0.260393 2 C -0.267130 3 C -0.314797 4 C 0.315266 5 C -0.327410 6 C -0.265104 7 H 0.140577 8 H 0.140321 9 H 0.150471 10 H 0.166568 11 N -0.486363 12 C 0.239795 13 C -0.152520 14 C -0.137693 15 C -0.131628 16 C -0.137660 17 C -0.155101 18 H 0.123049 19 H 0.126185 20 H 0.123034 21 H 0.126787 22 H 0.127277 23 H 0.161754 24 H 0.143822 25 H 0.141565 26 H 0.139821 27 H 0.131381 28 H 0.138125 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009113 2 C 0.014255 3 C -0.009220 4 C 0.315266 5 C -0.010371 6 C 0.015794 11 N -0.486363 12 C 0.239795 13 C -0.025243 14 C -0.010906 15 C -0.008593 16 C -0.011475 17 C -0.032052 APT charges: 1 1 C 0.114531 2 C 0.133694 3 C -0.001656 4 C 0.534005 5 C -0.044955 6 C 0.161806 7 H -0.064914 8 H -0.040363 9 H -0.027763 10 H -0.010984 11 N -0.733716 12 C 0.448982 13 C -0.121918 14 C 0.052710 15 C -0.107787 16 C 0.066250 17 C -0.156006 18 H 0.024040 19 H 0.004574 20 H 0.009801 21 H 0.003006 22 H 0.031854 23 H -0.014320 24 H -0.047988 25 H -0.038810 26 H -0.065260 27 H -0.050168 28 H -0.058646 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005717 2 C 0.029624 3 C -0.063964 4 C 0.534005 5 C -0.083703 6 C 0.056529 11 N -0.733716 12 C 0.448982 13 C -0.090064 14 C 0.055716 15 C -0.097985 16 C 0.070824 17 C -0.131966 Electronic spatial extent (au): = 2995.5731 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7258 Y= 1.1512 Z= 1.0917 Tot= 2.3443 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.7398 YY= -77.3196 ZZ= -78.2799 XY= -1.2758 XZ= -1.2146 YZ= -3.8838 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0400 YY= -1.5398 ZZ= -2.5001 XY= -1.2758 XZ= -1.2146 YZ= -3.8838 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.7964 YYY= 2.5278 ZZZ= 1.8048 XYY= -0.1909 XXY= 1.5947 XXZ= 8.0746 XZZ= 6.9526 YZZ= 1.1864 YYZ= 1.3725 XYZ= 7.3039 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3120.1401 YYYY= -572.9195 ZZZZ= -307.5956 XXXY= -29.2667 XXXZ= -45.1923 YYYX= -5.0331 YYYZ= -12.2905 ZZZX= 0.2451 ZZZY= -3.7776 XXYY= -613.5567 XXZZ= -599.2224 YYZZ= -140.7825 XXYZ= -23.2200 YYXZ= 0.3374 ZZXY= 1.1349 N-N= 7.491534604468D+02 E-N=-2.704625342833D+03 KE= 5.159396205448D+02 Exact polarizability: 182.041 -7.733 114.309 -6.833 -13.093 91.071 Approx polarizability: 239.073 -13.929 184.445 -11.450 -28.210 147.515 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 --- -4.4519 -2.6269 -0.0003 0.0008 0.0010 9.4631 Low frequencies --- 24.1768 57.4133 84.3365 Diagonal vibrational polarizability: 10.7673298 6.9496626 13.7174424 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 -- 23.8619 57.4120 84.3361 Red. masses -- 3.6949 3.4849 3.6910 Frc consts -- 0.0012 0.0068 0.0155 IR Inten -- 0.2977 0.0421 0.6509 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.12 0.12 -0.11 0.10 -0.08 0.05 0.08 2 6 -0.02 -0.04 -0.03 0.11 -0.10 0.09 0.06 -0.03 0.14 3 6 0.00 -0.01 0.09 -0.04 0.01 -0.00 0.01 -0.02 0.07 4 6 0.01 0.00 0.07 -0.01 0.10 -0.07 -0.03 -0.03 -0.07 5 6 0.03 0.07 -0.01 0.02 0.15 -0.12 -0.13 0.03 -0.12 6 6 0.00 0.05 -0.12 0.16 0.02 -0.06 -0.13 0.03 -0.12 7 1 0.02 0.10 -0.18 0.16 0.04 -0.08 -0.23 0.11 -0.18 8 1 -0.03 -0.02 -0.14 0.30 0.02 -0.11 -0.07 -0.07 -0.20 9 1 0.08 0.13 -0.00 -0.11 0.17 -0.07 -0.16 0.09 -0.08 10 1 0.03 0.07 -0.00 0.05 0.24 -0.23 -0.15 0.00 -0.20 11 7 -0.00 -0.04 0.12 -0.02 0.08 -0.02 0.00 -0.07 -0.12 12 6 -0.00 -0.02 0.06 -0.03 0.05 -0.01 0.01 -0.06 -0.11 13 6 -0.10 -0.10 -0.13 0.00 -0.02 -0.02 0.02 -0.05 -0.08 14 6 -0.10 -0.09 -0.18 -0.03 -0.09 -0.00 0.07 0.02 0.06 15 6 -0.01 0.00 -0.05 -0.09 -0.09 0.03 0.11 0.09 0.17 16 6 0.09 0.08 0.13 -0.13 -0.02 0.05 0.08 0.06 0.11 17 6 0.09 0.07 0.19 -0.10 0.05 0.03 0.03 -0.02 -0.03 18 1 0.16 0.13 0.33 -0.13 0.11 0.04 0.01 -0.03 -0.06 19 1 0.16 0.15 0.23 -0.18 -0.02 0.07 0.10 0.10 0.19 20 1 -0.01 0.01 -0.09 -0.11 -0.15 0.04 0.15 0.15 0.30 21 1 -0.17 -0.16 -0.33 0.00 -0.15 -0.02 0.09 0.04 0.10 22 1 -0.16 -0.17 -0.24 0.05 -0.02 -0.06 0.01 -0.09 -0.15 23 1 -0.01 -0.07 0.15 -0.06 0.03 -0.01 0.09 -0.05 0.07 24 1 0.03 0.06 0.11 -0.16 -0.04 0.02 -0.08 0.01 0.12 25 1 -0.06 -0.12 -0.05 0.25 -0.08 0.06 0.18 -0.10 0.07 26 1 -0.02 -0.04 -0.02 0.07 -0.20 0.19 0.09 -0.03 0.30 27 1 0.04 0.11 -0.10 -0.02 -0.14 0.15 -0.17 0.13 0.15 28 1 -0.02 0.02 -0.20 0.24 -0.19 0.17 -0.06 0.04 0.10 4 5 6 A A A Frequencies -- 127.6529 187.0018 256.0538 Red. masses -- 3.7020 2.4038 3.2306 Frc consts -- 0.0355 0.0495 0.1248 IR Inten -- 0.7380 0.7047 0.3560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.12 -0.03 0.05 0.04 -0.10 -0.10 0.06 2 6 -0.03 -0.11 0.03 0.13 -0.01 0.08 -0.12 0.01 -0.05 3 6 -0.00 -0.08 0.16 0.02 -0.01 -0.13 -0.04 -0.03 0.00 4 6 0.01 -0.02 0.09 0.02 -0.04 -0.04 -0.01 -0.02 -0.01 5 6 0.04 -0.07 0.13 0.05 -0.10 0.02 -0.13 0.06 -0.09 6 6 -0.06 -0.04 -0.04 -0.10 -0.02 -0.12 -0.06 -0.00 -0.02 7 1 -0.03 0.03 -0.11 -0.20 0.12 -0.24 -0.06 -0.01 -0.02 8 1 -0.19 -0.13 -0.04 -0.14 -0.21 -0.21 0.04 0.02 -0.05 9 1 0.18 -0.05 0.09 0.23 -0.10 -0.04 -0.27 0.14 -0.01 10 1 0.04 -0.11 0.23 0.02 -0.19 0.17 -0.15 0.07 -0.27 11 7 0.05 0.15 -0.11 -0.01 0.02 -0.00 0.01 -0.01 -0.04 12 6 0.04 0.13 -0.09 0.01 0.04 0.09 0.08 0.07 0.05 13 6 0.12 0.05 -0.06 -0.00 0.06 0.09 0.14 0.07 0.11 14 6 0.08 -0.06 -0.00 -0.04 0.02 -0.01 0.09 -0.03 0.00 15 6 -0.03 -0.08 0.03 -0.05 -0.02 -0.08 0.03 -0.11 -0.12 16 6 -0.10 0.02 0.02 -0.02 0.01 -0.01 0.06 0.01 0.02 17 6 -0.06 0.12 -0.04 0.01 0.04 0.09 0.10 0.10 0.11 18 1 -0.12 0.20 -0.05 0.03 0.06 0.11 0.12 0.15 0.17 19 1 -0.19 0.01 0.05 -0.01 -0.01 -0.04 0.02 0.00 0.02 20 1 -0.06 -0.15 0.07 -0.08 -0.07 -0.17 -0.03 -0.22 -0.25 21 1 0.15 -0.13 0.01 -0.05 0.01 -0.03 0.09 -0.06 -0.02 22 1 0.21 0.06 -0.10 -0.01 0.07 0.12 0.20 0.10 0.15 23 1 -0.00 -0.16 0.25 0.03 0.12 -0.26 -0.06 -0.06 0.04 24 1 0.01 0.03 0.22 -0.05 -0.19 -0.19 0.02 0.01 0.00 25 1 -0.07 -0.25 -0.02 0.33 -0.04 0.00 -0.24 0.09 0.02 26 1 -0.02 -0.10 0.07 0.16 -0.03 0.29 -0.12 0.06 -0.20 27 1 0.08 0.16 -0.11 -0.10 0.14 0.12 -0.25 -0.24 0.07 28 1 -0.14 0.04 -0.27 -0.03 0.06 0.06 0.02 -0.14 0.21 7 8 9 A A A Frequencies -- 298.4146 345.7051 411.8503 Red. masses -- 2.2075 2.4775 3.2953 Frc consts -- 0.1158 0.1745 0.3293 IR Inten -- 0.1023 0.3007 1.1063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 0.09 0.06 -0.01 0.08 0.05 -0.05 -0.02 2 6 -0.06 0.03 -0.04 -0.00 0.12 -0.04 0.06 0.01 -0.06 3 6 -0.04 0.01 -0.06 0.16 -0.02 0.10 -0.00 0.15 0.05 4 6 0.01 0.02 0.12 0.05 -0.11 -0.00 -0.05 0.08 -0.00 5 6 0.05 0.04 0.10 0.04 -0.07 -0.07 -0.06 -0.01 0.10 6 6 -0.02 0.01 -0.12 0.02 -0.05 -0.07 -0.01 -0.12 -0.04 7 1 -0.06 0.21 -0.32 -0.12 0.04 -0.14 -0.01 0.02 -0.18 8 1 -0.01 -0.25 -0.26 0.08 -0.17 -0.17 -0.03 -0.27 -0.11 9 1 0.19 0.12 0.09 0.03 -0.00 -0.04 -0.08 -0.03 0.09 10 1 0.04 0.01 0.17 0.02 -0.08 -0.11 -0.02 0.08 0.09 11 7 0.03 0.06 0.07 0.02 -0.06 -0.01 0.01 0.07 -0.12 12 6 0.01 0.00 -0.02 0.00 0.02 -0.01 -0.03 -0.07 0.00 13 6 0.00 -0.04 -0.07 -0.04 0.05 -0.02 0.02 0.04 0.17 14 6 0.03 -0.02 -0.01 -0.06 0.04 -0.00 -0.07 -0.05 -0.11 15 6 0.05 0.02 0.06 -0.10 0.03 0.02 0.00 -0.00 -0.04 16 6 0.01 -0.02 -0.02 -0.08 0.02 0.02 0.09 0.07 0.13 17 6 -0.00 -0.03 -0.07 -0.07 0.03 0.01 -0.03 -0.12 -0.07 18 1 -0.01 -0.05 -0.10 -0.10 0.07 -0.00 -0.03 -0.22 -0.15 19 1 -0.00 -0.02 -0.02 -0.07 0.02 0.02 0.19 0.17 0.27 20 1 0.08 0.06 0.14 -0.10 0.02 0.02 0.01 0.01 -0.08 21 1 0.03 -0.02 -0.01 -0.03 0.00 0.00 -0.14 -0.08 -0.22 22 1 0.01 -0.06 -0.11 -0.06 0.05 -0.01 0.03 0.12 0.35 23 1 -0.18 0.13 -0.15 0.32 -0.19 0.23 0.01 -0.00 0.20 24 1 0.04 -0.13 -0.18 0.26 0.22 0.19 -0.00 0.32 0.15 25 1 -0.12 0.17 0.04 -0.26 0.23 0.09 0.11 0.02 -0.08 26 1 -0.08 0.04 -0.16 -0.01 0.21 -0.32 0.02 -0.08 -0.03 27 1 -0.27 -0.23 0.13 -0.07 -0.13 0.09 0.04 -0.10 -0.03 28 1 0.13 -0.16 0.28 0.13 -0.01 0.23 0.01 0.02 0.06 10 11 12 A A A Frequencies -- 418.7720 428.7006 473.7329 Red. masses -- 3.0169 2.6687 2.1475 Frc consts -- 0.3117 0.2890 0.2840 IR Inten -- 1.4038 0.2629 0.4789 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.01 0.03 0.05 0.06 0.15 0.07 0.01 2 6 0.01 0.02 -0.03 -0.15 0.03 0.11 -0.02 0.06 0.07 3 6 -0.04 0.13 0.06 -0.10 -0.04 0.04 -0.06 0.03 -0.02 4 6 -0.07 0.08 -0.05 -0.06 0.00 -0.09 -0.08 -0.08 0.10 5 6 0.00 -0.03 0.06 0.17 -0.03 -0.05 -0.06 -0.01 0.01 6 6 0.01 -0.07 -0.04 0.07 0.11 -0.03 0.05 -0.11 -0.03 7 1 -0.02 0.04 -0.15 -0.02 0.09 0.01 -0.09 0.05 -0.16 8 1 -0.00 -0.20 -0.11 0.09 0.11 -0.04 0.07 -0.29 -0.14 9 1 0.12 -0.13 -0.02 0.49 -0.21 -0.22 -0.25 0.10 0.12 10 1 0.05 0.02 0.23 0.20 -0.11 0.36 -0.01 0.14 -0.20 11 7 -0.02 0.03 -0.11 -0.06 -0.03 -0.07 -0.05 -0.06 0.02 12 6 -0.04 -0.07 -0.02 -0.03 -0.03 -0.04 -0.02 0.01 -0.06 13 6 -0.06 -0.11 -0.07 0.02 0.01 0.07 0.03 0.02 -0.01 14 6 0.05 0.09 0.15 0.00 -0.03 -0.01 0.03 -0.01 0.02 15 6 0.02 -0.02 -0.05 0.02 -0.04 -0.04 0.01 -0.04 -0.02 16 6 0.00 -0.07 -0.11 0.05 0.03 0.05 0.00 0.02 0.01 17 6 0.07 0.05 0.17 0.01 -0.03 -0.03 0.01 0.04 -0.02 18 1 0.17 0.10 0.33 0.03 -0.06 -0.03 0.02 0.08 0.02 19 1 -0.01 -0.14 -0.23 0.07 0.07 0.12 -0.02 0.04 0.07 20 1 0.01 -0.03 -0.11 0.02 -0.05 -0.07 -0.00 -0.06 -0.03 21 1 0.08 0.23 0.32 -0.02 -0.02 -0.03 0.06 0.00 0.06 22 1 -0.11 -0.16 -0.14 0.06 0.05 0.13 0.09 0.04 0.00 23 1 0.03 -0.03 0.21 -0.00 -0.04 0.01 -0.08 0.21 -0.21 24 1 -0.07 0.32 0.19 -0.19 -0.04 0.08 -0.04 -0.21 -0.16 25 1 0.02 0.05 -0.02 -0.29 0.10 0.18 -0.10 0.16 0.14 26 1 -0.04 -0.06 -0.04 -0.17 0.05 -0.08 -0.09 -0.00 -0.11 27 1 0.02 -0.08 0.00 -0.01 0.09 0.09 0.41 0.25 -0.04 28 1 0.05 -0.00 0.06 0.11 -0.07 -0.03 -0.06 0.16 -0.25 13 14 15 A A A Frequencies -- 509.8246 524.0153 622.2633 Red. masses -- 3.5086 3.1095 4.8980 Frc consts -- 0.5373 0.5031 1.1174 IR Inten -- 3.7727 4.6570 1.4829 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 0.04 0.04 0.02 -0.01 0.02 0.01 2 6 0.03 0.03 -0.02 -0.07 0.01 0.07 0.06 0.02 -0.03 3 6 -0.04 0.10 0.03 0.00 -0.08 0.01 0.10 -0.10 -0.00 4 6 -0.08 0.04 -0.10 0.04 -0.02 -0.03 0.00 -0.07 0.02 5 6 -0.01 -0.09 -0.06 -0.02 -0.01 -0.04 0.02 -0.03 -0.06 6 6 -0.02 -0.09 -0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 7 1 -0.08 -0.08 -0.01 -0.09 0.04 -0.06 -0.03 -0.06 0.08 8 1 -0.01 -0.10 -0.02 0.04 -0.11 -0.07 -0.00 0.08 0.04 9 1 0.07 -0.26 -0.16 -0.20 0.09 0.06 -0.08 0.10 0.03 10 1 0.03 -0.07 0.12 -0.03 0.03 -0.27 -0.02 -0.05 -0.23 11 7 -0.14 -0.06 0.15 0.04 0.18 -0.15 -0.14 0.23 0.10 12 6 0.01 0.17 0.13 0.03 0.04 0.20 -0.21 0.01 -0.00 13 6 0.05 0.02 -0.01 -0.03 -0.08 0.05 -0.05 -0.22 0.05 14 6 0.02 -0.11 -0.05 -0.04 -0.02 -0.06 0.06 -0.04 0.10 15 6 0.13 -0.00 0.10 0.06 0.08 0.08 0.16 -0.10 -0.14 16 6 0.00 -0.02 -0.08 0.01 -0.05 -0.09 0.05 0.19 -0.03 17 6 0.04 0.08 -0.08 -0.00 -0.06 0.07 -0.07 0.03 -0.09 18 1 -0.01 -0.05 -0.25 -0.00 -0.22 -0.06 0.15 -0.05 0.11 19 1 -0.17 -0.12 -0.20 -0.00 -0.16 -0.30 0.01 0.31 0.23 20 1 0.13 -0.01 0.13 0.08 0.12 0.09 0.16 -0.12 -0.02 21 1 -0.05 -0.22 -0.24 -0.16 -0.07 -0.25 -0.02 0.26 0.26 22 1 0.12 -0.07 -0.24 -0.16 -0.18 -0.10 0.12 -0.12 0.16 23 1 0.11 -0.10 0.21 0.02 -0.00 -0.08 0.21 -0.19 0.05 24 1 -0.08 0.36 0.19 -0.07 -0.17 -0.01 0.15 0.01 0.04 25 1 0.11 0.03 -0.05 -0.28 0.08 0.17 0.02 0.00 -0.03 26 1 -0.01 -0.06 0.05 -0.07 0.09 -0.17 0.11 0.12 -0.04 27 1 0.02 -0.04 -0.00 0.20 0.17 0.01 -0.07 -0.02 0.01 28 1 -0.00 0.05 0.06 -0.07 0.05 -0.18 0.02 0.03 0.09 16 17 18 A A A Frequencies -- 634.8222 656.3198 711.3646 Red. masses -- 6.3339 3.0970 1.9210 Frc consts -- 1.5039 0.7860 0.5728 IR Inten -- 0.0709 1.4765 18.0461 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 -0.02 -0.03 0.04 -0.00 -0.00 0.00 2 6 -0.01 0.00 0.01 -0.05 -0.04 0.05 0.01 -0.01 -0.00 3 6 -0.04 0.05 0.00 0.01 -0.03 -0.01 0.02 -0.02 -0.00 4 6 -0.02 0.01 0.00 0.13 0.21 -0.17 0.01 0.02 -0.02 5 6 -0.00 -0.00 0.00 -0.01 -0.02 -0.04 -0.00 0.00 0.00 6 6 0.00 -0.01 -0.00 -0.06 -0.11 0.04 -0.01 -0.01 0.01 7 1 0.00 -0.01 -0.00 -0.14 0.09 -0.15 -0.01 0.02 -0.02 8 1 0.00 -0.01 -0.00 -0.06 -0.34 -0.10 -0.00 -0.03 -0.01 9 1 0.06 -0.06 -0.04 -0.11 -0.24 -0.09 -0.00 -0.02 -0.01 10 1 0.01 -0.00 0.09 -0.04 -0.08 -0.07 -0.01 -0.01 0.01 11 7 0.02 -0.13 0.04 0.06 0.06 0.17 -0.00 0.01 0.02 12 6 0.03 -0.11 0.07 0.05 -0.02 -0.01 -0.05 -0.06 -0.10 13 6 0.20 -0.18 0.06 -0.00 -0.01 -0.07 0.02 0.03 0.07 14 6 0.30 0.10 -0.20 0.03 0.05 0.02 -0.05 -0.08 -0.11 15 6 -0.01 0.13 -0.04 -0.07 -0.02 -0.06 0.04 0.04 0.07 16 6 -0.20 0.25 -0.10 0.01 0.00 0.06 -0.05 -0.06 -0.13 17 6 -0.26 -0.06 0.16 -0.02 -0.05 -0.04 0.02 0.05 0.05 18 1 -0.22 -0.15 0.13 -0.02 0.04 0.04 0.17 0.27 0.41 19 1 -0.04 0.22 -0.23 0.10 0.09 0.19 0.03 0.10 0.14 20 1 -0.13 -0.21 0.18 -0.04 0.02 0.01 0.18 0.27 0.45 21 1 0.23 0.13 -0.27 0.12 0.10 0.17 0.03 0.09 0.14 22 1 0.01 -0.21 0.10 -0.00 0.06 0.06 0.16 0.24 0.43 23 1 -0.06 0.06 -0.00 -0.04 -0.03 0.01 0.01 -0.01 -0.00 24 1 -0.04 0.03 -0.01 -0.19 -0.02 0.08 -0.00 -0.02 0.00 25 1 0.04 -0.00 -0.01 -0.29 0.07 0.17 -0.04 0.01 0.02 26 1 -0.04 -0.06 0.05 -0.04 0.08 -0.24 0.02 0.03 -0.05 27 1 0.01 -0.01 -0.00 0.25 0.16 -0.00 0.03 0.02 0.00 28 1 0.01 -0.01 -0.01 -0.25 0.06 -0.23 -0.03 0.01 -0.02 19 20 21 A A A Frequencies -- 746.1562 786.8835 793.8556 Red. masses -- 2.4818 1.7471 1.8457 Frc consts -- 0.8141 0.6374 0.6853 IR Inten -- 25.4205 5.2113 21.1745 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.00 0.03 0.03 0.04 -0.03 -0.02 2 6 0.05 -0.05 -0.02 -0.05 -0.00 -0.03 0.07 -0.03 0.01 3 6 0.10 -0.10 -0.03 -0.03 -0.05 -0.07 0.06 -0.00 0.04 4 6 -0.00 0.06 -0.09 -0.00 -0.05 -0.06 -0.04 0.02 0.00 5 6 -0.04 0.11 0.14 0.04 0.03 0.10 -0.10 0.04 0.02 6 6 -0.01 0.06 0.05 0.04 0.07 0.07 -0.03 0.02 -0.03 7 1 0.06 0.29 -0.20 -0.04 0.37 -0.21 0.09 -0.11 0.08 8 1 -0.04 -0.19 -0.08 -0.03 -0.28 -0.11 0.03 0.20 0.04 9 1 -0.03 -0.03 0.08 -0.23 0.06 0.19 0.21 -0.05 -0.11 10 1 -0.04 0.09 0.20 0.02 0.08 -0.16 -0.08 -0.02 0.35 11 7 -0.01 -0.10 -0.02 -0.03 -0.05 -0.04 0.00 -0.07 -0.06 12 6 -0.07 -0.03 -0.07 0.03 0.05 0.09 0.04 0.08 0.13 13 6 -0.01 -0.01 0.07 -0.00 -0.00 -0.03 -0.02 -0.02 -0.02 14 6 -0.03 -0.03 0.04 0.01 -0.00 -0.01 -0.01 -0.01 0.01 15 6 0.08 0.01 0.05 -0.02 -0.03 -0.05 -0.01 -0.05 -0.07 16 6 -0.01 0.07 -0.03 -0.01 -0.01 -0.01 -0.01 0.02 -0.02 17 6 0.01 0.08 0.01 -0.01 -0.02 -0.02 -0.02 -0.01 -0.04 18 1 -0.03 -0.05 -0.15 0.00 0.01 0.01 0.00 0.01 -0.00 19 1 -0.21 -0.10 -0.27 0.08 0.12 0.20 0.06 0.18 0.25 20 1 -0.06 -0.22 -0.29 0.10 0.17 0.29 0.15 0.21 0.37 21 1 -0.19 -0.14 -0.24 0.09 0.11 0.19 0.06 0.14 0.24 22 1 -0.02 -0.09 -0.10 0.01 0.01 -0.01 -0.01 -0.03 -0.05 23 1 0.08 -0.09 -0.04 0.11 -0.28 0.13 -0.04 0.17 -0.11 24 1 0.01 -0.13 -0.00 0.02 0.26 0.08 -0.03 -0.25 -0.06 25 1 -0.18 0.04 0.08 0.18 -0.04 -0.13 -0.22 0.06 0.13 26 1 0.11 0.14 -0.27 -0.02 -0.04 0.21 0.05 0.04 -0.32 27 1 0.14 0.07 -0.00 0.06 -0.02 -0.02 0.02 0.04 0.03 28 1 -0.09 0.01 -0.10 0.02 -0.03 -0.04 0.01 0.01 -0.01 22 23 24 A A A Frequencies -- 825.5504 847.4127 860.9388 Red. masses -- 4.0790 1.2465 2.7367 Frc consts -- 1.6379 0.5274 1.1952 IR Inten -- 7.1175 0.4241 1.3282 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.08 0.06 0.00 -0.00 0.00 0.17 0.08 0.02 2 6 0.13 -0.06 -0.13 -0.00 -0.00 -0.00 -0.01 -0.07 -0.09 3 6 -0.04 -0.15 -0.02 -0.00 0.00 -0.00 -0.11 0.02 0.04 4 6 -0.10 -0.02 0.00 0.00 -0.00 0.00 0.09 0.03 0.02 5 6 -0.11 -0.01 0.02 -0.00 -0.00 -0.00 -0.04 -0.11 -0.03 6 6 -0.07 0.12 0.02 -0.00 0.00 0.00 -0.07 0.11 0.03 7 1 -0.20 0.13 0.04 -0.01 0.01 -0.00 -0.34 0.16 0.02 8 1 -0.01 0.10 -0.01 0.01 -0.01 -0.01 -0.13 -0.01 -0.01 9 1 0.07 -0.05 -0.06 0.00 -0.00 -0.01 -0.12 -0.11 -0.01 10 1 -0.14 -0.12 0.21 -0.01 -0.01 0.01 -0.15 -0.28 -0.15 11 7 -0.15 0.13 0.06 0.00 0.00 0.00 0.13 -0.04 0.00 12 6 -0.01 -0.02 -0.04 -0.00 -0.00 -0.00 0.03 -0.01 0.00 13 6 0.07 0.05 -0.06 0.02 0.04 0.06 -0.04 -0.04 0.03 14 6 0.11 0.07 -0.09 0.02 0.03 0.05 -0.07 -0.04 0.06 15 6 -0.08 0.05 0.03 0.00 0.00 0.00 0.05 -0.02 0.00 16 6 0.05 -0.14 0.07 -0.02 -0.03 -0.05 -0.03 0.09 -0.04 17 6 0.02 -0.10 0.06 -0.03 -0.04 -0.06 -0.01 0.05 -0.03 18 1 -0.00 -0.06 0.07 0.18 0.29 0.46 0.01 0.07 -0.00 19 1 0.21 -0.17 -0.04 0.13 0.21 0.33 -0.14 0.06 -0.03 20 1 -0.12 -0.02 -0.09 -0.01 -0.02 -0.03 0.03 -0.04 -0.05 21 1 0.22 -0.08 -0.10 -0.14 -0.22 -0.36 -0.15 0.03 0.03 22 1 0.04 0.08 -0.00 -0.15 -0.25 -0.44 -0.02 -0.01 0.07 23 1 -0.07 -0.30 0.14 -0.00 -0.00 0.01 -0.33 0.06 0.06 24 1 -0.04 0.02 0.08 0.00 0.01 0.00 -0.10 -0.03 0.00 25 1 -0.05 0.07 -0.02 0.01 0.00 -0.00 -0.01 -0.13 -0.11 26 1 0.09 -0.05 -0.39 -0.00 -0.01 0.01 -0.13 -0.29 -0.11 27 1 0.08 0.05 0.09 0.01 0.00 -0.00 -0.05 -0.11 0.04 28 1 0.19 0.11 0.17 -0.01 0.00 -0.01 0.36 -0.00 0.22 25 26 27 A A A Frequencies -- 881.1082 904.8379 917.7121 Red. masses -- 1.4560 1.6738 2.1401 Frc consts -- 0.6660 0.8074 1.0619 IR Inten -- 4.3317 2.4674 10.0290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.08 0.09 -0.03 0.04 0.05 0.05 -0.08 -0.06 2 6 -0.02 -0.03 -0.02 0.04 0.00 -0.06 -0.07 -0.02 0.09 3 6 -0.01 0.03 -0.07 -0.05 -0.05 0.01 0.08 0.09 -0.04 4 6 0.02 -0.04 0.06 -0.00 0.03 0.04 0.03 -0.03 -0.02 5 6 -0.03 0.03 -0.06 0.06 0.03 -0.05 -0.09 -0.08 0.04 6 6 -0.03 0.03 0.01 -0.02 -0.06 0.02 0.00 0.11 -0.03 7 1 -0.10 0.00 0.05 -0.11 -0.07 0.04 0.09 0.11 -0.04 8 1 0.24 0.08 -0.07 0.03 -0.05 0.01 -0.04 0.10 -0.01 9 1 0.29 0.10 -0.13 0.08 0.03 -0.05 -0.10 -0.05 0.06 10 1 -0.09 -0.16 0.20 0.10 0.10 -0.02 -0.20 -0.27 -0.04 11 7 0.04 0.01 -0.01 0.02 0.00 0.00 -0.02 0.05 0.05 12 6 0.01 -0.00 0.00 -0.02 -0.04 -0.06 -0.03 -0.04 -0.07 13 6 -0.01 -0.01 -0.00 0.02 0.04 0.08 0.03 0.03 0.06 14 6 -0.02 -0.01 0.01 -0.01 -0.00 0.01 0.02 0.01 -0.01 15 6 0.01 0.00 0.01 -0.03 -0.04 -0.07 -0.03 -0.02 -0.05 16 6 -0.00 0.02 -0.00 -0.01 0.00 -0.01 0.00 -0.02 0.01 17 6 -0.01 0.01 -0.01 0.03 0.05 0.07 0.03 0.04 0.06 18 1 0.01 0.03 0.02 -0.15 -0.24 -0.39 -0.11 -0.18 -0.29 19 1 -0.04 -0.00 -0.03 0.00 0.03 0.03 0.02 -0.02 -0.00 20 1 -0.01 -0.03 -0.06 0.16 0.27 0.42 0.10 0.18 0.29 21 1 -0.03 0.02 0.02 -0.04 -0.02 -0.04 0.00 -0.04 -0.06 22 1 0.01 0.03 0.07 -0.15 -0.24 -0.39 -0.10 -0.17 -0.28 23 1 -0.03 -0.19 0.16 -0.20 -0.08 0.09 0.29 0.09 -0.09 24 1 0.19 0.30 -0.00 0.00 -0.02 0.01 0.07 0.12 -0.02 25 1 0.17 0.19 0.01 0.05 0.01 -0.06 -0.04 0.02 0.10 26 1 -0.06 -0.12 0.02 0.06 0.04 -0.03 -0.13 -0.12 0.05 27 1 0.41 0.21 0.03 0.04 0.05 0.02 0.02 -0.03 -0.02 28 1 -0.30 0.01 -0.33 -0.14 0.18 0.09 0.20 -0.31 -0.22 28 29 30 A A A Frequencies -- 943.2969 957.1259 983.2563 Red. masses -- 1.3684 1.3282 1.2272 Frc consts -- 0.7174 0.7169 0.6990 IR Inten -- 1.8699 0.0582 0.3270 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 -0.06 0.05 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.06 -0.02 0.07 0.00 -0.00 0.00 0.00 0.01 0.00 4 6 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 5 6 -0.06 0.01 -0.07 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 0.04 0.01 0.07 0.00 0.00 0.00 -0.00 0.00 0.00 7 1 -0.16 0.23 -0.13 -0.01 0.01 -0.00 -0.02 0.01 0.00 8 1 0.22 -0.25 -0.15 0.01 -0.01 -0.01 -0.01 -0.00 0.00 9 1 0.13 -0.21 -0.22 0.01 -0.01 -0.01 0.00 0.00 -0.00 10 1 -0.05 -0.06 0.23 -0.00 0.00 0.01 0.00 -0.00 -0.01 11 7 -0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.00 0.00 -0.03 -0.04 -0.06 0.02 0.01 0.04 14 6 0.00 0.00 -0.01 0.03 0.04 0.07 -0.03 -0.04 -0.06 15 6 -0.00 0.00 -0.00 0.00 0.00 0.01 0.02 0.04 0.06 16 6 0.01 -0.01 0.01 -0.03 -0.05 -0.08 -0.02 -0.03 -0.06 17 6 -0.00 -0.01 0.00 0.02 0.04 0.06 0.01 0.02 0.02 18 1 0.00 -0.01 0.02 -0.13 -0.22 -0.34 -0.07 -0.13 -0.21 19 1 0.01 -0.03 -0.03 0.17 0.29 0.47 0.15 0.24 0.39 20 1 0.00 0.02 0.00 -0.02 -0.04 -0.05 -0.16 -0.25 -0.41 21 1 0.01 0.02 0.02 -0.15 -0.25 -0.41 0.17 0.27 0.46 22 1 0.00 -0.01 -0.02 0.12 0.21 0.36 -0.09 -0.16 -0.27 23 1 -0.02 0.19 -0.13 -0.00 0.01 -0.01 0.00 0.01 -0.00 24 1 0.16 -0.27 -0.12 0.01 -0.01 -0.01 0.01 -0.00 -0.01 25 1 0.11 -0.27 -0.22 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 26 1 0.02 0.06 0.33 0.00 0.00 0.02 -0.01 -0.01 -0.00 27 1 0.17 -0.29 -0.21 0.01 -0.01 -0.01 0.01 -0.00 -0.00 28 1 -0.02 0.03 0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 31 32 33 A A A Frequencies -- 1007.8259 1014.2304 1038.3952 Red. masses -- 2.6344 5.7960 1.9755 Frc consts -- 1.5766 3.5128 1.2550 IR Inten -- 7.4779 0.6187 1.3317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.03 0.01 0.00 -0.01 -0.12 -0.07 -0.01 2 6 0.03 -0.15 -0.04 -0.01 0.04 0.01 0.13 0.04 -0.02 3 6 0.09 0.17 0.04 -0.01 -0.04 -0.01 -0.07 0.03 0.07 4 6 -0.04 -0.05 0.03 0.01 0.02 0.00 -0.01 -0.02 0.04 5 6 0.17 0.03 -0.07 -0.04 -0.02 0.01 0.01 -0.11 -0.03 6 6 -0.10 0.05 0.11 0.02 -0.00 -0.03 0.10 0.11 0.02 7 1 -0.36 0.20 0.00 0.08 -0.04 -0.00 0.26 0.27 -0.18 8 1 -0.19 -0.19 0.01 0.03 0.04 -0.00 0.12 -0.09 -0.11 9 1 -0.04 0.11 0.04 -0.02 -0.05 -0.01 -0.17 -0.19 -0.01 10 1 0.20 0.13 -0.25 -0.06 -0.06 0.03 -0.10 -0.27 -0.19 11 7 -0.06 -0.01 -0.04 0.02 0.01 0.02 -0.00 -0.00 -0.01 12 6 -0.05 0.02 0.01 0.00 -0.02 -0.02 -0.00 0.00 0.00 13 6 -0.01 0.04 -0.03 -0.06 0.34 -0.17 -0.00 -0.00 0.00 14 6 0.03 0.02 -0.02 -0.05 -0.05 0.04 0.01 0.01 -0.01 15 6 0.03 -0.02 -0.01 0.32 -0.13 -0.04 -0.00 0.00 0.00 16 6 0.01 -0.03 0.02 -0.00 0.06 -0.04 0.00 -0.01 0.00 17 6 -0.03 -0.03 0.02 -0.24 -0.20 0.23 0.00 0.01 -0.00 18 1 -0.01 -0.03 0.06 -0.20 -0.32 0.20 -0.00 0.01 -0.01 19 1 0.02 -0.05 -0.01 0.07 0.07 -0.03 -0.01 -0.01 0.01 20 1 0.04 -0.01 0.01 0.32 -0.14 -0.06 -0.00 -0.00 -0.00 21 1 0.04 -0.01 -0.04 0.01 -0.05 0.09 0.00 0.01 -0.00 22 1 0.02 0.06 -0.01 0.03 0.33 -0.27 -0.01 -0.00 0.01 23 1 0.10 0.35 -0.15 -0.03 -0.09 0.04 -0.36 0.09 0.09 24 1 0.03 -0.10 -0.09 0.01 0.03 0.02 -0.21 -0.08 0.06 25 1 -0.24 -0.17 0.04 0.07 0.06 0.00 -0.03 0.18 0.09 26 1 -0.08 -0.26 -0.31 0.03 0.08 0.08 0.26 0.32 -0.17 27 1 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.07 -0.03 28 1 -0.13 -0.00 -0.06 0.04 -0.03 -0.02 -0.21 -0.05 -0.16 34 35 36 A A A Frequencies -- 1054.9837 1085.5320 1095.6939 Red. masses -- 2.1214 1.8543 1.1728 Frc consts -- 1.3911 1.2874 0.8296 IR Inten -- 3.2159 0.4214 5.7237 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.08 0.12 0.08 -0.00 0.01 0.01 2 6 -0.01 0.01 -0.00 -0.05 -0.12 -0.05 -0.02 -0.02 -0.00 3 6 -0.01 -0.01 -0.00 0.05 0.05 -0.02 0.04 -0.02 0.00 4 6 0.02 0.01 -0.00 0.01 -0.02 -0.01 -0.04 0.05 0.04 5 6 -0.01 0.00 0.01 -0.06 -0.04 0.02 -0.00 -0.02 -0.03 6 6 0.00 -0.01 -0.01 0.13 -0.01 -0.04 0.02 0.01 -0.00 7 1 0.02 -0.03 0.01 0.39 0.01 -0.11 -0.01 0.02 -0.01 8 1 0.02 0.02 0.00 0.26 0.03 -0.07 -0.29 -0.06 0.08 9 1 0.01 0.01 0.01 -0.06 -0.14 -0.02 -0.20 -0.39 -0.13 10 1 -0.02 -0.01 0.01 -0.08 -0.08 0.05 0.13 0.22 0.04 11 7 0.02 -0.01 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.01 12 6 -0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.02 -0.00 13 6 -0.07 -0.02 0.04 0.00 0.00 -0.00 0.02 -0.02 0.00 14 6 0.06 0.13 -0.11 0.00 -0.00 0.00 -0.01 -0.00 0.01 15 6 0.14 -0.06 -0.01 -0.00 -0.00 0.00 0.00 0.02 -0.01 16 6 -0.02 -0.14 0.09 0.00 0.00 -0.00 0.01 -0.02 0.01 17 6 -0.04 0.07 -0.03 -0.00 -0.00 0.00 -0.02 -0.00 0.01 18 1 -0.29 0.32 -0.10 0.00 -0.02 -0.01 -0.07 0.06 0.00 19 1 -0.37 -0.16 0.26 0.01 0.00 -0.00 0.06 -0.02 -0.01 20 1 0.15 -0.08 -0.02 -0.00 -0.00 0.00 0.03 0.09 -0.07 21 1 -0.17 0.41 -0.16 0.01 -0.01 0.00 -0.05 0.04 -0.01 22 1 -0.43 -0.05 0.16 0.01 0.00 -0.01 0.11 -0.01 -0.02 23 1 -0.03 -0.02 0.01 0.08 0.08 -0.05 -0.21 -0.04 0.08 24 1 0.02 0.00 -0.00 0.12 0.02 -0.07 0.46 0.01 -0.15 25 1 0.02 0.00 -0.01 -0.14 -0.22 -0.07 0.16 0.23 0.05 26 1 -0.01 -0.01 0.03 -0.18 -0.33 -0.12 -0.01 -0.02 0.02 27 1 -0.00 0.01 0.01 -0.17 0.27 0.19 -0.15 0.25 0.18 28 1 0.00 0.01 0.01 -0.22 0.36 0.26 0.14 -0.22 -0.16 37 38 39 A A A Frequencies -- 1106.4919 1140.1810 1158.0113 Red. masses -- 1.5159 2.0230 1.5008 Frc consts -- 1.0935 1.5495 1.1858 IR Inten -- 5.9545 2.0016 11.2703 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 0.03 -0.05 0.09 0.03 -0.05 -0.04 2 6 0.01 0.01 0.00 -0.04 0.05 -0.09 0.03 0.07 0.01 3 6 -0.02 0.01 0.00 0.02 -0.03 0.12 -0.06 -0.02 0.06 4 6 0.02 -0.02 -0.02 0.03 0.07 -0.10 0.05 -0.08 -0.04 5 6 0.00 0.01 0.01 0.05 -0.06 0.09 0.02 0.09 -0.03 6 6 -0.01 -0.00 0.00 -0.04 0.03 -0.10 -0.06 -0.01 0.05 7 1 0.05 0.00 -0.01 0.03 -0.18 0.11 0.47 0.13 -0.19 8 1 0.05 0.01 -0.01 0.09 0.28 -0.00 -0.30 -0.10 0.09 9 1 0.05 0.10 0.04 -0.06 0.27 0.26 -0.00 -0.15 -0.12 10 1 -0.04 -0.07 -0.01 -0.04 -0.12 -0.25 -0.08 -0.13 0.04 11 7 -0.00 -0.01 0.01 -0.04 -0.04 -0.01 -0.01 0.02 0.00 12 6 0.01 0.04 -0.03 -0.07 0.03 0.01 0.01 -0.00 -0.01 13 6 0.07 -0.07 0.01 -0.00 0.00 -0.00 -0.01 0.00 0.00 14 6 -0.06 -0.02 0.04 0.02 0.01 -0.01 0.00 -0.00 0.00 15 6 0.02 0.07 -0.05 -0.01 0.00 0.00 0.00 -0.00 0.00 16 6 0.03 -0.06 0.03 0.01 -0.02 0.01 -0.00 0.01 -0.00 17 6 -0.10 0.00 0.04 -0.00 -0.00 0.00 0.01 -0.01 0.00 18 1 -0.39 0.29 -0.06 0.07 -0.08 0.03 0.03 -0.03 0.01 19 1 0.25 -0.06 -0.05 0.05 -0.02 -0.01 -0.01 0.01 -0.00 20 1 0.14 0.41 -0.30 -0.01 -0.00 0.01 -0.01 -0.03 0.02 21 1 -0.23 0.15 -0.01 0.06 -0.03 -0.01 0.02 -0.02 0.01 22 1 0.46 -0.04 -0.12 0.09 0.02 -0.03 -0.09 -0.01 0.03 23 1 0.07 0.02 -0.03 -0.24 0.20 -0.05 0.09 0.06 -0.07 24 1 -0.12 -0.00 0.04 0.26 -0.26 -0.12 0.12 -0.08 -0.05 25 1 -0.03 -0.04 -0.01 0.26 0.08 -0.17 0.19 0.27 0.04 26 1 -0.02 -0.03 -0.02 -0.09 -0.13 0.19 -0.26 -0.43 -0.06 27 1 0.04 -0.06 -0.04 0.23 0.11 0.06 -0.04 0.05 0.03 28 1 -0.05 0.08 0.06 -0.16 0.03 -0.13 -0.12 0.21 0.15 40 41 42 A A A Frequencies -- 1189.3463 1202.2621 1230.7615 Red. masses -- 1.0978 1.1639 2.1783 Frc consts -- 0.9149 0.9912 1.9440 IR Inten -- 0.4646 7.2462 32.2076 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 -0.02 -0.05 0.06 2 6 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.03 -0.07 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.02 0.04 4 6 -0.00 0.00 -0.00 0.02 0.00 0.01 -0.08 -0.02 -0.01 5 6 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.03 0.02 6 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.06 -0.05 7 1 -0.01 -0.00 0.00 0.03 0.01 -0.02 -0.12 -0.04 0.07 8 1 0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.04 0.13 0.01 9 1 -0.00 0.00 0.00 0.02 0.01 -0.01 -0.19 -0.21 0.01 10 1 0.00 0.01 -0.00 -0.04 -0.06 -0.00 0.20 0.33 0.02 11 7 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.04 0.06 0.04 12 6 0.01 -0.00 -0.00 -0.05 0.02 0.00 0.21 -0.08 -0.03 13 6 -0.00 -0.01 0.01 0.04 0.00 -0.02 0.04 -0.01 -0.01 14 6 0.03 -0.03 0.01 -0.02 0.05 -0.02 -0.07 -0.01 0.03 15 6 0.02 0.05 -0.04 -0.01 0.00 -0.00 0.01 -0.00 -0.00 16 6 -0.04 -0.00 0.02 -0.04 -0.02 0.03 -0.05 0.06 -0.01 17 6 -0.00 -0.01 0.00 0.03 -0.03 0.01 0.04 -0.03 0.00 18 1 0.10 -0.12 0.04 0.36 -0.39 0.10 -0.02 0.06 -0.01 19 1 -0.44 -0.02 0.18 -0.43 -0.04 0.19 -0.32 0.04 0.09 20 1 0.18 0.53 -0.39 -0.00 0.02 -0.01 0.00 -0.02 0.01 21 1 0.32 -0.35 0.09 -0.27 0.32 -0.10 -0.31 0.24 -0.03 22 1 -0.19 -0.02 0.07 0.49 0.04 -0.19 -0.05 -0.02 0.03 23 1 0.00 0.00 -0.00 -0.03 -0.02 0.02 0.41 0.08 -0.17 24 1 -0.00 -0.00 0.00 0.00 0.03 0.00 -0.19 -0.14 0.05 25 1 -0.00 -0.00 -0.00 -0.01 0.01 0.02 0.06 -0.05 -0.12 26 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.03 -0.08 0.01 27 1 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.14 0.07 0.04 28 1 -0.00 -0.00 -0.00 0.01 0.02 0.03 -0.13 -0.02 -0.11 43 44 45 A A A Frequencies -- 1264.1451 1278.6724 1302.0286 Red. masses -- 1.9364 1.4370 1.4319 Frc consts -- 1.8232 1.3843 1.4303 IR Inten -- 28.7788 0.6101 1.5739 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.02 -0.06 0.03 -0.09 -0.05 -0.01 -0.01 2 6 0.01 0.00 0.04 0.04 -0.02 0.05 0.02 0.03 -0.06 3 6 -0.02 -0.07 -0.05 -0.03 -0.02 0.03 -0.03 -0.04 0.03 4 6 -0.11 0.17 0.12 -0.02 0.04 -0.05 0.03 0.01 0.03 5 6 0.06 -0.04 -0.02 -0.01 -0.04 0.01 -0.04 -0.02 -0.00 6 6 -0.02 0.05 -0.03 0.04 -0.00 0.05 0.06 0.00 0.01 7 1 0.04 -0.01 0.00 -0.30 0.05 0.05 -0.32 -0.00 0.09 8 1 0.01 0.09 -0.03 0.38 -0.08 -0.13 0.10 -0.06 -0.03 9 1 -0.20 -0.22 -0.01 0.18 0.35 0.12 0.01 -0.02 -0.02 10 1 -0.10 -0.28 -0.23 -0.02 -0.03 -0.05 0.06 0.14 0.10 11 7 0.04 -0.04 -0.03 -0.04 0.01 0.01 0.08 -0.02 0.00 12 6 -0.03 0.01 0.02 0.07 -0.02 -0.01 -0.10 0.03 0.01 13 6 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.00 0.01 14 6 0.01 0.00 -0.00 -0.02 -0.01 0.01 0.02 0.01 -0.02 15 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 0.01 -0.01 -0.00 -0.01 0.02 -0.01 0.02 -0.02 0.01 17 6 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.02 0.02 -0.00 18 1 -0.01 0.02 -0.00 -0.03 0.04 -0.01 0.05 -0.07 0.01 19 1 0.03 -0.00 -0.01 -0.07 0.02 0.01 0.09 -0.02 -0.02 20 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 21 1 0.05 -0.04 0.01 -0.08 0.05 -0.00 0.10 -0.07 0.00 22 1 0.00 0.00 0.00 -0.06 -0.01 0.03 0.08 0.01 -0.04 23 1 0.52 -0.13 -0.12 0.00 0.01 -0.01 0.47 0.04 -0.17 24 1 0.19 0.08 -0.04 0.43 0.02 -0.14 -0.39 -0.11 0.14 25 1 -0.04 -0.03 0.04 0.10 0.34 0.19 0.21 0.23 -0.04 26 1 -0.04 -0.06 -0.03 -0.11 -0.23 -0.16 -0.14 -0.26 -0.07 27 1 0.15 -0.21 -0.15 -0.18 -0.08 -0.08 -0.17 0.21 0.13 28 1 -0.23 0.35 0.24 0.04 0.01 0.07 0.03 -0.15 -0.14 46 47 48 A A A Frequencies -- 1309.7740 1328.9424 1360.2621 Red. masses -- 1.3042 2.6775 1.6918 Frc consts -- 1.3183 2.7861 1.8443 IR Inten -- 0.2336 0.8275 2.0088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.01 -0.02 -0.00 2 6 0.04 0.02 0.06 0.00 -0.01 -0.01 -0.03 0.00 0.01 3 6 -0.01 0.01 -0.02 -0.02 0.01 -0.00 0.08 -0.02 -0.03 4 6 0.06 -0.06 -0.03 -0.00 0.01 0.01 -0.02 0.04 0.02 5 6 -0.02 -0.02 0.04 0.01 0.01 0.01 -0.05 -0.10 -0.05 6 6 -0.02 0.05 -0.05 0.00 -0.01 -0.00 0.03 0.04 0.01 7 1 -0.15 -0.02 0.05 -0.03 -0.02 0.02 0.16 0.10 -0.07 8 1 0.20 0.18 -0.07 0.02 -0.01 -0.00 -0.35 -0.08 0.09 9 1 -0.22 -0.32 -0.03 -0.00 -0.00 0.00 0.26 0.36 0.04 10 1 0.26 0.48 0.12 -0.06 -0.10 -0.03 0.15 0.27 0.00 11 7 0.03 0.00 0.01 0.00 -0.03 0.01 0.01 -0.00 -0.00 12 6 -0.04 0.03 -0.01 0.06 0.23 -0.16 0.01 0.02 -0.01 13 6 -0.02 -0.00 0.01 -0.07 -0.04 0.05 -0.09 0.00 0.03 14 6 0.02 -0.00 -0.00 0.08 -0.11 0.04 0.04 -0.03 0.01 15 6 0.00 0.00 -0.00 0.02 0.07 -0.05 0.02 0.07 -0.05 16 6 0.00 -0.01 0.01 -0.12 -0.03 0.07 -0.05 0.00 0.02 17 6 -0.01 0.00 0.00 0.03 -0.08 0.04 0.07 -0.07 0.01 18 1 0.05 -0.07 0.02 0.28 -0.36 0.12 -0.18 0.21 -0.06 19 1 0.08 -0.01 -0.02 0.40 -0.01 -0.15 -0.12 -0.00 0.04 20 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.06 -0.17 0.12 21 1 0.03 -0.01 -0.00 -0.29 0.29 -0.06 0.09 -0.08 0.02 22 1 0.01 -0.00 -0.01 -0.42 -0.07 0.19 0.23 0.02 -0.10 23 1 -0.21 -0.05 0.09 0.12 0.02 -0.05 -0.14 -0.05 0.07 24 1 0.06 0.06 -0.02 0.01 0.03 -0.00 -0.24 -0.05 0.09 25 1 -0.08 0.01 0.09 -0.03 -0.06 -0.02 0.11 0.14 0.03 26 1 -0.12 -0.21 -0.08 0.06 0.08 0.00 -0.09 -0.11 0.03 27 1 0.17 -0.32 -0.24 -0.03 0.06 0.04 0.09 -0.09 -0.07 28 1 -0.14 0.17 0.10 0.04 -0.06 -0.04 -0.12 0.18 0.13 49 50 51 A A A Frequencies -- 1361.4060 1373.5926 1382.1486 Red. masses -- 1.6440 1.4278 1.4372 Frc consts -- 1.7952 1.5872 1.6176 IR Inten -- 1.8405 0.4525 5.4638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.02 -0.02 0.04 -0.04 0.08 0.05 2 6 0.02 0.00 -0.01 0.07 0.04 0.00 0.05 0.07 0.01 3 6 -0.06 0.01 0.02 -0.13 -0.01 0.02 0.05 -0.03 -0.03 4 6 0.02 -0.03 -0.01 0.03 0.01 -0.03 -0.04 0.05 0.04 5 6 0.04 0.08 0.04 -0.06 -0.05 -0.02 0.02 -0.03 -0.02 6 6 -0.02 -0.03 -0.01 0.03 0.02 0.00 -0.09 -0.03 0.03 7 1 -0.12 -0.08 0.06 0.11 0.03 -0.03 0.44 0.01 -0.12 8 1 0.27 0.06 -0.07 -0.28 -0.07 0.08 0.30 0.00 -0.10 9 1 -0.18 -0.28 -0.04 0.21 0.24 0.01 0.01 0.03 0.00 10 1 -0.11 -0.19 -0.02 0.11 0.24 0.04 0.05 0.03 -0.07 11 7 -0.00 0.01 -0.01 0.03 -0.00 0.01 0.00 -0.01 -0.01 12 6 -0.00 -0.00 -0.00 -0.03 0.00 0.00 0.01 0.00 0.00 13 6 -0.11 0.00 0.04 -0.01 0.00 0.00 0.01 -0.00 -0.00 14 6 0.03 -0.02 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 15 6 0.03 0.08 -0.06 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 -0.04 0.01 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 17 6 0.08 -0.08 0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.00 18 1 -0.27 0.30 -0.09 0.01 -0.01 0.00 -0.00 0.01 0.00 19 1 -0.22 -0.00 0.08 0.01 -0.01 0.00 0.00 0.00 -0.00 20 1 -0.08 -0.24 0.18 -0.00 -0.01 0.01 0.00 0.01 -0.01 21 1 0.18 -0.17 0.04 0.04 -0.04 0.00 -0.02 0.01 -0.00 22 1 0.38 0.04 -0.16 0.05 0.00 -0.02 -0.03 -0.00 0.01 23 1 0.10 0.04 -0.05 0.26 0.04 -0.13 -0.07 -0.09 0.06 24 1 0.16 0.03 -0.06 0.46 0.15 -0.15 -0.12 -0.05 0.04 25 1 -0.08 -0.10 -0.02 -0.31 -0.43 -0.08 -0.06 -0.18 -0.07 26 1 0.05 0.05 -0.03 0.06 0.04 -0.04 -0.22 -0.38 -0.13 27 1 -0.07 0.06 0.04 0.12 0.06 0.02 0.06 -0.13 -0.09 28 1 0.09 -0.14 -0.10 0.04 -0.13 -0.08 0.26 -0.41 -0.30 52 53 54 A A A Frequencies -- 1398.6621 1400.0013 1493.9494 Red. masses -- 1.4907 1.4610 2.1049 Frc consts -- 1.7182 1.6872 2.7679 IR Inten -- 7.4078 8.6704 1.2658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 0.06 0.08 -0.05 -0.06 0.00 0.00 0.00 2 6 -0.03 -0.13 -0.04 -0.04 -0.02 -0.01 -0.00 -0.00 0.00 3 6 -0.05 0.03 0.04 -0.02 0.00 0.01 0.01 -0.01 -0.00 4 6 0.01 -0.02 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 5 6 -0.01 -0.01 -0.00 0.00 -0.07 -0.02 0.01 -0.01 -0.02 6 6 -0.03 -0.02 -0.02 -0.13 0.02 0.06 0.00 0.00 -0.00 7 1 0.29 0.00 -0.10 0.31 0.12 -0.12 0.01 -0.02 0.02 8 1 -0.05 0.07 0.04 0.50 0.05 -0.17 -0.02 -0.02 -0.01 9 1 0.04 -0.01 -0.02 -0.02 0.05 0.04 -0.17 0.11 0.09 10 1 0.04 0.09 -0.01 0.23 0.33 0.04 0.01 -0.06 0.21 11 7 0.02 0.00 0.01 0.03 0.00 0.01 -0.00 -0.02 0.01 12 6 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.03 0.11 -0.08 13 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.08 -0.08 0.01 14 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.13 0.06 0.02 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.08 -0.06 16 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.14 -0.05 -0.02 17 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.10 -0.01 0.04 18 1 0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.04 -0.18 0.09 19 1 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.36 -0.09 0.20 20 1 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.16 -0.45 0.34 21 1 0.02 -0.02 0.00 0.01 -0.01 0.00 0.19 -0.31 0.12 22 1 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.16 -0.11 0.12 23 1 0.32 0.09 -0.11 0.10 0.05 -0.06 -0.05 0.08 -0.08 24 1 0.05 -0.06 -0.05 0.03 0.04 0.00 -0.02 0.11 0.07 25 1 0.23 0.46 0.13 0.06 0.00 -0.04 0.03 -0.01 -0.01 26 1 0.19 0.26 -0.01 0.16 0.30 0.08 -0.00 0.00 -0.03 27 1 0.24 -0.39 -0.28 -0.21 0.32 0.24 -0.01 -0.03 -0.01 28 1 0.15 -0.12 -0.05 -0.00 0.13 0.13 -0.01 0.00 -0.02 55 56 57 A A A Frequencies -- 1499.8354 1507.8438 1518.0205 Red. masses -- 1.1302 1.1019 1.0936 Frc consts -- 1.4980 1.4761 1.4848 IR Inten -- 5.1865 2.9107 4.0623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.03 0.01 0.02 0.01 0.00 0.00 2 6 -0.00 -0.01 0.01 0.00 0.00 0.00 0.03 -0.00 -0.05 3 6 0.02 -0.07 0.01 -0.02 0.04 -0.00 0.01 -0.02 -0.00 4 6 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 0.01 5 6 0.02 -0.00 -0.04 0.02 -0.02 -0.06 0.01 -0.01 -0.01 6 6 0.00 0.01 -0.01 0.00 0.00 -0.00 0.01 -0.06 0.01 7 1 0.04 -0.06 0.04 0.03 -0.02 0.01 -0.14 0.35 -0.37 8 1 -0.03 -0.06 -0.03 -0.03 -0.03 -0.01 0.04 0.46 0.27 9 1 -0.32 0.14 0.14 -0.40 0.24 0.21 -0.04 0.04 0.03 10 1 0.03 -0.10 0.38 0.05 -0.12 0.50 0.01 -0.02 0.05 11 7 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 12 6 -0.01 -0.02 0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 13 6 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 14 6 0.03 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 15 6 -0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 16 6 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 17 6 0.02 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 18 1 -0.02 0.04 -0.02 -0.00 0.01 -0.01 -0.01 0.01 -0.00 19 1 0.05 0.02 -0.03 0.03 0.01 -0.02 -0.01 0.00 0.00 20 1 0.03 0.08 -0.06 0.01 0.04 -0.03 -0.00 0.00 -0.00 21 1 -0.04 0.06 -0.02 -0.01 0.02 -0.01 -0.01 0.01 -0.00 22 1 0.02 0.02 -0.02 0.02 0.01 -0.01 -0.01 0.00 0.00 23 1 -0.17 0.38 -0.39 0.12 -0.24 0.24 -0.02 0.06 -0.07 24 1 0.03 0.47 0.28 0.02 -0.30 -0.20 -0.00 0.08 0.05 25 1 0.09 -0.01 -0.03 -0.02 -0.02 -0.00 -0.37 0.16 0.17 26 1 -0.01 0.01 -0.09 0.01 0.02 -0.00 0.03 -0.14 0.42 27 1 0.06 -0.02 -0.04 -0.24 -0.19 0.04 -0.06 -0.03 0.02 28 1 0.03 -0.02 0.03 -0.18 0.07 -0.25 -0.03 -0.00 -0.07 58 59 60 A A A Frequencies -- 1519.8107 1533.5090 1535.2567 Red. masses -- 1.0812 1.1453 2.0552 Frc consts -- 1.4714 1.5869 2.8541 IR Inten -- 8.9576 3.6093 33.5456 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 0.04 0.02 0.01 0.01 0.01 0.00 2 6 0.01 -0.00 -0.03 0.02 -0.01 -0.04 0.01 -0.00 -0.02 3 6 0.00 0.02 -0.00 0.00 -0.02 -0.00 0.01 -0.01 -0.00 4 6 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.03 0.00 -0.00 5 6 0.01 -0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 6 6 -0.01 0.02 -0.01 -0.01 0.05 -0.00 -0.01 0.02 0.00 7 1 0.05 -0.14 0.13 0.13 -0.26 0.27 0.06 -0.09 0.10 8 1 0.01 -0.17 -0.11 -0.01 -0.35 -0.21 -0.00 -0.13 -0.08 9 1 -0.17 0.07 0.08 0.10 -0.07 -0.06 0.02 -0.00 -0.01 10 1 0.01 -0.05 0.20 -0.01 0.05 -0.12 -0.01 -0.01 -0.04 11 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.01 0.00 12 6 -0.00 0.00 0.00 -0.03 0.01 0.00 0.13 -0.05 -0.01 13 6 0.00 0.00 -0.00 0.02 0.01 -0.01 -0.09 -0.04 0.06 14 6 0.00 -0.00 0.00 0.01 -0.02 0.01 -0.06 0.11 -0.04 15 6 -0.00 -0.00 0.00 -0.02 0.01 0.00 0.09 -0.03 -0.01 16 6 -0.00 0.00 -0.00 0.02 0.01 -0.01 -0.10 -0.04 0.06 17 6 0.00 -0.00 0.00 0.01 -0.02 0.01 -0.05 0.10 -0.05 18 1 -0.01 0.01 -0.00 -0.07 0.06 -0.01 0.32 -0.28 0.06 19 1 -0.00 0.00 0.00 -0.09 0.00 0.03 0.40 -0.02 -0.14 20 1 0.00 0.01 -0.00 -0.02 0.01 0.00 0.10 -0.06 -0.00 21 1 -0.01 0.01 -0.00 -0.07 0.06 -0.01 0.32 -0.29 0.06 22 1 -0.00 0.00 0.00 -0.09 0.00 0.03 0.40 -0.02 -0.13 23 1 0.05 -0.11 0.11 -0.02 0.08 -0.09 -0.05 0.05 -0.05 24 1 -0.03 -0.14 -0.08 -0.01 0.10 0.07 0.00 0.07 0.04 25 1 -0.27 0.15 0.13 -0.34 0.18 0.17 -0.15 0.08 0.08 26 1 0.01 -0.10 0.32 0.04 -0.10 0.39 0.01 -0.06 0.18 27 1 0.42 0.32 -0.08 -0.27 -0.20 0.05 -0.09 -0.07 0.02 28 1 0.30 -0.11 0.41 -0.17 0.08 -0.26 -0.06 0.03 -0.09 61 62 63 A A A Frequencies -- 1632.0048 1656.7409 1750.8730 Red. masses -- 5.5663 5.5826 10.0551 Frc consts -- 8.7349 9.0280 18.1613 IR Inten -- 5.5819 55.8131 214.3071 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 -0.02 -0.00 -0.00 3 6 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.05 0.00 -0.01 4 6 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.58 0.21 0.29 5 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.04 -0.03 -0.04 6 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 7 1 0.01 -0.00 0.00 -0.01 -0.01 0.01 0.02 0.01 -0.04 8 1 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.05 0.04 0.00 9 1 -0.01 -0.01 -0.00 0.01 -0.02 -0.01 -0.07 -0.13 -0.05 10 1 0.00 0.00 0.02 -0.01 -0.00 -0.01 0.12 0.20 0.18 11 7 0.00 0.02 -0.01 0.03 0.00 0.01 -0.49 -0.11 -0.19 12 6 -0.06 -0.23 0.16 -0.19 0.05 0.03 0.08 -0.04 -0.01 13 6 0.12 0.11 -0.11 0.29 -0.05 -0.08 0.03 -0.01 -0.01 14 6 0.03 -0.21 0.12 -0.24 0.16 -0.00 -0.03 0.02 -0.00 15 6 0.09 0.30 -0.22 0.14 -0.03 -0.04 0.01 -0.01 -0.00 16 6 -0.09 -0.14 0.12 -0.29 0.03 0.09 -0.02 0.00 0.00 17 6 -0.07 0.19 -0.10 0.24 -0.15 0.00 0.01 -0.01 -0.01 18 1 0.28 -0.17 0.01 -0.15 0.28 -0.12 0.00 0.03 0.01 19 1 0.18 -0.14 0.02 0.35 0.07 -0.18 0.02 0.01 -0.01 20 1 -0.15 -0.40 0.30 0.14 -0.10 0.00 0.01 -0.01 0.00 21 1 -0.26 0.09 0.05 0.18 -0.31 0.12 0.01 -0.03 0.01 22 1 -0.25 0.09 0.04 -0.32 -0.10 0.18 -0.01 -0.01 0.03 23 1 0.00 0.01 -0.01 0.00 -0.00 0.00 0.28 -0.06 -0.02 24 1 0.03 -0.00 -0.01 -0.00 -0.00 -0.00 -0.14 0.00 0.04 25 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.06 0.02 -0.01 26 1 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.04 -0.02 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 0.01 -0.00 0.01 64 65 66 A A A Frequencies -- 3013.4561 3020.8091 3023.3344 Red. masses -- 1.0706 1.0707 1.0693 Frc consts -- 5.7278 5.7566 5.7584 IR Inten -- 6.1026 13.8520 24.9358 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.01 0.00 0.01 -0.04 0.01 -0.05 2 6 0.00 -0.01 0.01 0.00 -0.00 0.01 0.01 -0.01 0.02 3 6 -0.02 0.04 -0.04 -0.01 0.02 -0.03 -0.00 0.00 -0.00 4 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 -0.01 0.04 -0.01 0.02 -0.06 -0.00 0.00 -0.01 6 6 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.02 7 1 -0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.02 -0.02 8 1 0.04 -0.06 0.10 -0.07 0.09 -0.16 -0.08 0.11 -0.20 9 1 -0.15 0.19 -0.44 0.24 -0.30 0.70 0.02 -0.03 0.07 10 1 0.09 -0.05 -0.00 -0.14 0.08 0.01 -0.01 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 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 -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 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 22 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 1 -0.04 -0.12 -0.13 -0.02 -0.07 -0.08 -0.00 -0.01 -0.00 24 1 0.28 -0.36 0.67 0.17 -0.22 0.40 0.03 -0.04 0.07 25 1 -0.05 0.06 -0.14 -0.03 0.03 -0.08 -0.07 0.09 -0.21 26 1 -0.01 0.01 0.01 0.00 0.00 0.00 -0.02 0.01 0.01 27 1 -0.01 0.02 -0.03 -0.06 0.06 -0.14 0.32 -0.33 0.75 28 1 -0.01 -0.01 0.01 -0.06 -0.07 0.04 0.19 0.20 -0.12 67 68 69 A A A Frequencies -- 3035.2340 3037.4243 3075.8155 Red. masses -- 1.0627 1.0618 1.0933 Frc consts -- 5.7685 5.7715 6.0939 IR Inten -- 21.2792 38.4179 63.4276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.02 -0.01 0.00 -0.04 -0.05 0.04 2 6 -0.01 -0.01 0.05 0.01 0.00 -0.05 -0.02 0.01 0.01 3 6 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 6 6 -0.01 0.04 -0.02 -0.01 0.04 -0.01 -0.00 -0.02 -0.02 7 1 -0.05 -0.25 -0.26 -0.05 -0.24 -0.25 0.05 0.26 0.26 8 1 0.20 -0.28 0.53 0.16 -0.21 0.40 0.00 -0.01 0.01 9 1 0.04 -0.06 0.13 0.04 -0.06 0.13 0.01 -0.01 0.03 10 1 -0.06 0.04 0.01 -0.06 0.04 0.01 0.01 -0.01 -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 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 6 -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 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 21 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 22 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 23 1 0.01 0.04 0.05 -0.01 -0.06 -0.06 0.00 0.01 0.01 24 1 -0.03 0.04 -0.07 0.04 -0.06 0.11 0.01 -0.01 0.01 25 1 -0.17 0.22 -0.50 0.17 -0.22 0.50 -0.02 0.02 -0.05 26 1 0.27 -0.15 -0.04 -0.33 0.18 0.05 0.22 -0.12 -0.04 27 1 0.00 -0.00 -0.00 0.04 -0.05 0.11 -0.11 0.09 -0.22 28 1 0.01 0.01 -0.00 0.21 0.22 -0.12 0.56 0.56 -0.29 70 71 72 A A A Frequencies -- 3079.9739 3084.7251 3119.1399 Red. masses -- 1.1011 1.1039 1.0934 Frc consts -- 6.1539 6.1887 6.2674 IR Inten -- 38.4898 66.4689 17.6819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.01 0.00 0.02 -0.03 0.00 0.00 -0.00 2 6 -0.05 0.03 -0.01 -0.05 0.04 -0.02 -0.00 0.00 -0.01 3 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.02 -0.05 -0.07 4 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 6 6 0.02 0.02 0.06 -0.01 -0.01 -0.05 -0.00 0.00 -0.00 7 1 -0.08 -0.45 -0.44 0.06 0.31 0.31 -0.00 -0.00 -0.00 8 1 -0.12 0.17 -0.30 0.11 -0.16 0.27 0.00 -0.00 0.01 9 1 -0.02 0.03 -0.08 0.02 -0.03 0.07 0.00 -0.00 0.01 10 1 0.03 -0.01 -0.00 -0.03 0.02 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 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 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 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 1 -0.00 -0.02 -0.02 -0.01 -0.04 -0.04 0.17 0.68 0.67 24 1 0.02 -0.03 0.05 0.03 -0.04 0.08 0.07 -0.11 0.17 25 1 0.07 -0.10 0.24 0.11 -0.15 0.35 0.02 -0.03 0.06 26 1 0.51 -0.28 -0.09 0.51 -0.28 -0.09 -0.02 0.01 0.00 27 1 -0.03 0.02 -0.05 0.12 -0.11 0.26 0.01 -0.00 0.01 28 1 0.07 0.07 -0.04 -0.17 -0.17 0.09 -0.01 -0.01 0.00 73 74 75 A A A Frequencies -- 3126.0429 3177.3154 3183.9951 Red. masses -- 1.0918 1.0845 1.0877 Frc consts -- 6.2862 6.4508 6.4968 IR Inten -- 13.1819 4.9957 5.3419 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 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 5 6 -0.08 0.04 -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 1 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 -0.03 0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 9 1 0.05 -0.07 0.17 0.00 -0.00 0.00 0.00 -0.00 0.00 10 1 0.85 -0.45 -0.13 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 -0.01 0.01 -0.01 0.02 -0.01 14 6 -0.00 0.00 -0.00 0.03 0.02 -0.02 -0.04 -0.03 0.03 15 6 -0.00 -0.00 0.00 -0.03 0.01 0.00 0.01 -0.00 -0.00 16 6 0.00 0.00 -0.00 0.01 -0.05 0.02 0.01 -0.04 0.02 17 6 -0.00 -0.00 0.00 0.02 0.02 -0.02 0.02 0.02 -0.02 18 1 0.01 0.01 -0.01 -0.24 -0.17 0.20 -0.27 -0.19 0.23 19 1 0.00 -0.00 0.00 -0.15 0.55 -0.29 -0.11 0.41 -0.21 20 1 0.00 0.00 0.00 0.42 -0.18 -0.05 -0.13 0.05 0.02 21 1 0.00 0.00 -0.00 -0.31 -0.22 0.25 0.47 0.34 -0.38 22 1 -0.00 0.00 -0.00 -0.04 0.16 -0.08 0.08 -0.29 0.14 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 1 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 0.01 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 76 77 78 A A A Frequencies -- 3195.8993 3202.2439 3209.8271 Red. masses -- 1.0915 1.0935 1.0976 Frc consts -- 6.5686 6.6069 6.6629 IR Inten -- 22.1660 31.9258 17.9712 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 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 7 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 1 -0.01 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 0.02 -0.01 0.02 -0.06 0.03 0.01 -0.04 0.02 14 6 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.03 -0.02 0.02 15 6 -0.04 0.02 0.00 0.03 -0.01 -0.00 -0.05 0.02 0.01 16 6 0.01 -0.02 0.01 0.01 -0.03 0.02 -0.01 0.03 -0.02 17 6 -0.04 -0.03 0.04 -0.02 -0.01 0.02 0.01 0.01 -0.01 18 1 0.50 0.34 -0.41 0.23 0.16 -0.19 -0.15 -0.10 0.12 19 1 -0.07 0.24 -0.12 -0.09 0.34 -0.18 0.08 -0.31 0.16 20 1 0.46 -0.20 -0.05 -0.34 0.14 0.04 0.56 -0.24 -0.07 21 1 0.13 0.10 -0.11 0.14 0.10 -0.11 0.32 0.23 -0.26 22 1 0.07 -0.26 0.13 -0.17 0.64 -0.31 -0.11 0.41 -0.20 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 1 -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 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 Molecular mass: 173.12045 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 870.749098 4338.435351 4686.127447 X 0.999997 0.000535 -0.002554 Y -0.000591 0.999759 -0.021939 Z 0.002542 0.021940 0.999756 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09947 0.01996 0.01848 Rotational constants (GHZ): 2.07263 0.41599 0.38512 Zero-point vibrational energy 643212.1 (Joules/Mol) 153.73139 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 34.33 82.60 121.34 183.66 269.05 (Kelvin) 368.40 429.35 497.39 592.56 602.52 616.80 681.60 733.52 753.94 895.30 913.37 944.30 1023.50 1073.55 1132.15 1142.18 1187.78 1219.24 1238.70 1267.72 1301.86 1320.38 1357.19 1377.09 1414.69 1450.04 1459.25 1494.02 1517.89 1561.84 1576.46 1592.00 1640.47 1666.12 1711.20 1729.79 1770.79 1818.82 1839.72 1873.33 1884.47 1912.05 1957.11 1958.76 1976.29 1988.60 2012.36 2014.29 2149.46 2157.93 2169.45 2184.09 2186.67 2206.38 2208.89 2348.09 2383.68 2519.12 4335.69 4346.27 4349.90 4367.02 4370.18 4425.41 4431.40 4438.23 4487.75 4497.68 4571.45 4581.06 4598.19 4607.31 4618.23 Zero-point correction= 0.244987 (Hartree/Particle) Thermal correction to Energy= 0.256086 Thermal correction to Enthalpy= 0.257030 Thermal correction to Gibbs Free Energy= 0.206707 Sum of electronic and zero-point Energies= -520.818254 Sum of electronic and thermal Energies= -520.807155 Sum of electronic and thermal Enthalpies= -520.806210 Sum of electronic and thermal Free Energies= -520.856533 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 160.696 44.313 105.912 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.354 Rotational 0.889 2.981 31.249 Vibrational 158.919 38.351 33.310 Vibration 1 0.593 1.985 6.284 Vibration 2 0.596 1.975 4.544 Vibration 3 0.601 1.960 3.787 Vibration 4 0.611 1.926 2.981 Vibration 5 0.632 1.858 2.257 Vibration 6 0.666 1.753 1.689 Vibration 7 0.692 1.677 1.426 Vibration 8 0.724 1.584 1.186 Vibration 9 0.776 1.445 0.920 Vibration 10 0.782 1.429 0.896 Vibration 11 0.790 1.408 0.863 Vibration 12 0.831 1.308 0.727 Vibration 13 0.865 1.228 0.634 Vibration 14 0.879 1.197 0.601 Q Log10(Q) Ln(Q) Total Bot 0.834179D-95 -95.078741 -218.926891 Total V=0 0.404719D+18 17.607154 40.541970 Vib (Bot) 0.618610-109 -109.208583 -251.462055 Vib (Bot) 1 0.867952D+01 0.938496 2.160966 Vib (Bot) 2 0.359791D+01 0.556050 1.280353 Vib (Bot) 3 0.244025D+01 0.387435 0.892102 Vib (Bot) 4 0.159796D+01 0.203565 0.468727 Vib (Bot) 5 0.107142D+01 0.029958 0.068982 Vib (Bot) 6 0.760020D+00 -0.119175 -0.274410 Vib (Bot) 7 0.637857D+00 -0.195277 -0.449641 Vib (Bot) 8 0.535171D+00 -0.271507 -0.625169 Vib (Bot) 9 0.428983D+00 -0.367560 -0.846339 Vib (Bot) 10 0.419688D+00 -0.377073 -0.868243 Vib (Bot) 11 0.406846D+00 -0.390570 -0.899321 Vib (Bot) 12 0.354931D+00 -0.449856 -1.035831 Vib (Bot) 13 0.319550D+00 -0.495462 -1.140842 Vib (Bot) 14 0.306897D+00 -0.513008 -1.181245 Vib (V=0) 0.300132D+04 3.477312 8.006807 Vib (V=0) 1 0.919391D+01 0.963500 2.218541 Vib (V=0) 2 0.413249D+01 0.616212 1.418879 Vib (V=0) 3 0.299095D+01 0.475809 1.095591 Vib (V=0) 4 0.217436D+01 0.337331 0.776733 Vib (V=0) 5 0.168234D+01 0.225914 0.520187 Vib (V=0) 6 0.140974D+01 0.149140 0.343407 Vib (V=0) 7 0.131047D+01 0.117427 0.270386 Vib (V=0) 8 0.123240D+01 0.090751 0.208963 Vib (V=0) 9 0.115881D+01 0.064011 0.147391 Vib (V=0) 10 0.115279D+01 0.061751 0.142187 Vib (V=0) 11 0.114461D+01 0.058658 0.135065 Vib (V=0) 12 0.111317D+01 0.046561 0.107211 Vib (V=0) 13 0.109339D+01 0.038775 0.089283 Vib (V=0) 14 0.108667D+01 0.036099 0.083121 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.895316D+08 7.951976 18.310102 Rotational 0.150614D+07 6.177866 14.225062 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011116 0.000000179 -0.000002100 2 6 0.000001190 0.000008643 0.000007182 3 6 0.000004862 -0.000007836 -0.000003252 4 6 -0.000008298 0.000002763 -0.000010621 5 6 0.000009938 0.000000116 0.000009699 6 6 -0.000015907 -0.000003522 0.000001219 7 1 -0.000001377 -0.000002081 0.000002011 8 1 0.000000607 0.000003215 0.000003371 9 1 -0.000005337 -0.000002451 -0.000003937 10 1 -0.000004216 -0.000002019 -0.000003493 11 7 -0.000002230 0.000001051 0.000002769 12 6 -0.000021671 -0.000005252 -0.000000493 13 6 0.000018161 0.000029712 -0.000003967 14 6 0.000009488 -0.000023616 -0.000002508 15 6 -0.000024481 0.000002000 0.000000838 16 6 0.000013467 0.000022767 -0.000002131 17 6 0.000009667 -0.000024800 -0.000000578 18 1 -0.000002253 0.000000912 0.000002624 19 1 -0.000000541 -0.000003018 0.000001898 20 1 0.000002129 0.000000649 -0.000004672 21 1 0.000000561 0.000004188 -0.000003773 22 1 -0.000001813 0.000000420 -0.000001870 23 1 0.000000730 -0.000000960 0.000001958 24 1 0.000001884 0.000001039 -0.000000615 25 1 -0.000001133 0.000000053 0.000005827 26 1 0.000002348 0.000001789 -0.000000315 27 1 0.000001108 -0.000004322 -0.000002407 28 1 0.000002001 0.000000379 0.000007337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029712 RMS 0.000008279 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019297 RMS 0.000003560 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 --- 0.00194 0.00347 0.00380 0.00487 0.01364 Eigenvalues --- 0.01672 0.01721 0.01734 0.01836 0.02281 Eigenvalues --- 0.02297 0.02557 0.02739 0.02799 0.02885 Eigenvalues --- 0.03004 0.03693 0.03845 0.04071 0.04093 Eigenvalues --- 0.04151 0.04460 0.04876 0.05251 0.05796 Eigenvalues --- 0.06036 0.06570 0.07123 0.07476 0.07750 Eigenvalues --- 0.08044 0.08200 0.08350 0.10339 0.10914 Eigenvalues --- 0.11192 0.11393 0.11654 0.12444 0.12797 Eigenvalues --- 0.16798 0.16984 0.18000 0.18807 0.19266 Eigenvalues --- 0.19669 0.19948 0.21967 0.23308 0.24377 Eigenvalues --- 0.25236 0.26557 0.27249 0.29082 0.29723 Eigenvalues --- 0.31742 0.32535 0.32717 0.32733 0.32939 Eigenvalues --- 0.33488 0.33560 0.33738 0.33965 0.34567 Eigenvalues --- 0.35006 0.35697 0.35854 0.36040 0.36126 Eigenvalues --- 0.36276 0.38056 0.41724 0.43783 0.46642 Eigenvalues --- 0.47257 0.51327 0.74682 Angle between quadratic step and forces= 66.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90173 -0.00000 0.00000 0.00000 0.00000 2.90173 R2 2.90195 -0.00000 0.00000 -0.00001 -0.00001 2.90193 R3 2.07906 0.00001 0.00000 0.00001 0.00001 2.07907 R4 2.07342 -0.00000 0.00000 -0.00001 -0.00001 2.07341 R5 2.91627 -0.00001 0.00000 -0.00003 -0.00003 2.91624 R6 2.07696 0.00000 0.00000 0.00001 0.00001 2.07697 R7 2.07262 -0.00000 0.00000 -0.00000 -0.00000 2.07261 R8 2.86148 0.00000 0.00000 0.00001 0.00001 2.86149 R9 2.06656 0.00000 0.00000 0.00000 0.00000 2.06656 R10 2.08119 0.00000 0.00000 -0.00000 -0.00000 2.08119 R11 2.87076 -0.00000 0.00000 -0.00002 -0.00002 2.87073 R12 2.41527 0.00000 0.00000 0.00001 0.00001 2.41527 R13 2.91888 0.00000 0.00000 0.00003 0.00003 2.91891 R14 2.08066 -0.00000 0.00000 -0.00000 -0.00000 2.08066 R15 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R16 2.07280 -0.00000 0.00000 -0.00000 -0.00000 2.07279 R17 2.07682 0.00000 0.00000 -0.00000 -0.00000 2.07682 R18 2.66429 -0.00000 0.00000 -0.00001 -0.00001 2.66428 R19 2.65378 0.00002 0.00000 0.00007 0.00007 2.65385 R20 2.65435 -0.00001 0.00000 -0.00005 -0.00005 2.65430 R21 2.63315 -0.00002 0.00000 -0.00006 -0.00006 2.63309 R22 2.05272 -0.00000 0.00000 -0.00000 -0.00000 2.05272 R23 2.64059 0.00001 0.00000 0.00005 0.00005 2.64064 R24 2.05451 0.00000 0.00000 0.00001 0.00001 2.05451 R25 2.63753 -0.00001 0.00000 -0.00005 -0.00005 2.63747 R26 2.05294 0.00000 0.00000 0.00000 0.00000 2.05294 R27 2.63650 0.00002 0.00000 0.00006 0.00006 2.63655 R28 2.05462 -0.00000 0.00000 -0.00000 -0.00000 2.05462 R29 2.05359 0.00000 0.00000 0.00000 0.00000 2.05360 A1 1.94234 0.00000 0.00000 -0.00000 -0.00000 1.94234 A2 1.90783 0.00000 0.00000 0.00002 0.00002 1.90786 A3 1.92391 -0.00000 0.00000 -0.00005 -0.00005 1.92387 A4 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A5 1.92099 -0.00000 0.00000 -0.00000 -0.00000 1.92099 A6 1.85955 0.00000 0.00000 0.00000 0.00000 1.85955 A7 1.94472 0.00000 0.00000 -0.00000 -0.00000 1.94472 A8 1.90920 0.00000 0.00000 0.00002 0.00002 1.90921 A9 1.93012 -0.00000 0.00000 -0.00003 -0.00003 1.93008 A10 1.90233 0.00000 0.00000 0.00001 0.00001 1.90234 A11 1.91399 -0.00000 0.00000 0.00001 0.00001 1.91399 A12 1.86142 0.00000 0.00000 0.00000 0.00000 1.86143 A13 1.94129 -0.00000 0.00000 -0.00006 -0.00006 1.94123 A14 1.94999 -0.00000 0.00000 -0.00002 -0.00002 1.94998 A15 1.89572 0.00000 0.00000 0.00003 0.00003 1.89575 A16 1.90180 0.00000 0.00000 0.00001 0.00001 1.90181 A17 1.89365 -0.00000 0.00000 0.00002 0.00002 1.89367 A18 1.87956 0.00000 0.00000 0.00002 0.00002 1.87958 A19 1.99567 0.00000 0.00000 -0.00001 -0.00001 1.99566 A20 2.06899 -0.00001 0.00000 -0.00002 -0.00002 2.06897 A21 2.21851 0.00001 0.00000 0.00003 0.00003 2.21854 A22 1.94061 -0.00000 0.00000 -0.00004 -0.00004 1.94057 A23 1.87705 0.00000 0.00000 0.00005 0.00005 1.87710 A24 1.93717 0.00000 0.00000 0.00005 0.00005 1.93722 A25 1.89423 -0.00000 0.00000 -0.00006 -0.00006 1.89417 A26 1.93912 -0.00000 0.00000 -0.00002 -0.00002 1.93910 A27 1.87276 0.00000 0.00000 0.00003 0.00003 1.87278 A28 1.95058 -0.00000 0.00000 -0.00006 -0.00006 1.95052 A29 1.92982 0.00000 0.00000 0.00001 0.00001 1.92982 A30 1.90813 0.00000 0.00000 0.00006 0.00006 1.90819 A31 1.91009 0.00000 0.00000 -0.00001 -0.00001 1.91008 A32 1.90233 -0.00000 0.00000 -0.00001 -0.00001 1.90232 A33 1.86052 -0.00000 0.00000 0.00002 0.00002 1.86054 A34 2.14443 0.00000 0.00000 -0.00000 -0.00000 2.14443 A35 2.08526 0.00000 0.00000 -0.00001 -0.00001 2.08525 A36 2.11843 -0.00000 0.00000 0.00002 0.00002 2.11845 A37 2.07546 -0.00000 0.00000 -0.00001 -0.00001 2.07546 A38 2.10035 0.00000 0.00000 0.00001 0.00001 2.10036 A39 2.07484 -0.00000 0.00000 -0.00004 -0.00004 2.07481 A40 2.10799 0.00000 0.00000 0.00003 0.00003 2.10802 A41 2.10455 -0.00000 0.00000 -0.00000 -0.00000 2.10455 A42 2.08391 0.00000 0.00000 0.00003 0.00003 2.08394 A43 2.09470 -0.00000 0.00000 -0.00003 -0.00003 2.09467 A44 2.08170 0.00000 0.00000 -0.00000 -0.00000 2.08170 A45 2.10067 -0.00000 0.00000 -0.00003 -0.00003 2.10063 A46 2.10079 0.00000 0.00000 0.00004 0.00004 2.10082 A47 2.10354 0.00000 0.00000 0.00001 0.00001 2.10355 A48 2.09583 0.00000 0.00000 0.00003 0.00003 2.09585 A49 2.08382 -0.00000 0.00000 -0.00003 -0.00003 2.08379 A50 2.10052 -0.00000 0.00000 -0.00001 -0.00001 2.10051 A51 2.07887 0.00000 0.00000 0.00004 0.00004 2.07890 A52 2.10367 -0.00000 0.00000 -0.00003 -0.00003 2.10364 D1 -0.96698 -0.00001 0.00000 -0.00007 -0.00007 -0.96705 D2 1.13758 -0.00000 0.00000 -0.00005 -0.00005 1.13753 D3 -3.10053 -0.00000 0.00000 -0.00005 -0.00005 -3.10058 D4 1.14132 -0.00000 0.00000 -0.00003 -0.00003 1.14129 D5 -3.03731 0.00000 0.00000 -0.00001 -0.00001 -3.03732 D6 -0.99223 0.00000 0.00000 -0.00001 -0.00001 -0.99224 D7 -3.10349 -0.00000 0.00000 -0.00003 -0.00003 -3.10353 D8 -0.99894 0.00000 0.00000 -0.00001 -0.00001 -0.99895 D9 1.04614 0.00000 0.00000 -0.00002 -0.00002 1.04612 D10 0.96007 0.00000 0.00000 0.00007 0.00007 0.96014 D11 3.09249 0.00000 0.00000 0.00002 0.00002 3.09250 D12 -1.14754 0.00000 0.00000 0.00008 0.00008 -1.14746 D13 -1.14856 -0.00000 0.00000 0.00002 0.00002 -1.14854 D14 0.98386 -0.00000 0.00000 -0.00003 -0.00003 0.98383 D15 3.02702 0.00000 0.00000 0.00004 0.00004 3.02706 D16 3.09827 -0.00000 0.00000 0.00001 0.00001 3.09828 D17 -1.05250 -0.00000 0.00000 -0.00004 -0.00004 -1.05254 D18 0.99067 0.00000 0.00000 0.00002 0.00002 0.99069 D19 0.93483 0.00000 0.00000 0.00005 0.00005 0.93488 D20 3.06433 0.00000 0.00000 0.00001 0.00001 3.06434 D21 -1.14807 0.00000 0.00000 0.00005 0.00005 -1.14802 D22 -1.17375 -0.00000 0.00000 0.00003 0.00003 -1.17372 D23 0.95575 -0.00000 0.00000 -0.00002 -0.00002 0.95574 D24 3.02654 -0.00000 0.00000 0.00002 0.00002 3.02656 D25 3.07765 -0.00000 0.00000 0.00001 0.00001 3.07767 D26 -1.07603 -0.00000 0.00000 -0.00003 -0.00003 -1.07606 D27 0.99476 -0.00000 0.00000 0.00001 0.00001 0.99476 D28 -0.91964 -0.00000 0.00000 -0.00011 -0.00011 -0.91975 D29 2.21807 -0.00000 0.00000 -0.00016 -0.00016 2.21790 D30 -3.07687 0.00000 0.00000 -0.00006 -0.00006 -3.07693 D31 0.06083 0.00000 0.00000 -0.00011 -0.00011 0.06072 D32 1.16449 -0.00000 0.00000 -0.00010 -0.00010 1.16439 D33 -1.98099 0.00000 0.00000 -0.00015 -0.00015 -1.98114 D34 0.90937 0.00000 0.00000 0.00015 0.00015 0.90952 D35 -1.16217 0.00000 0.00000 0.00022 0.00022 -1.16196 D36 3.07739 -0.00000 0.00000 0.00013 0.00013 3.07752 D37 -2.22794 0.00000 0.00000 0.00021 0.00021 -2.22774 D38 1.98370 0.00000 0.00000 0.00027 0.00027 1.98397 D39 -0.05992 -0.00000 0.00000 0.00018 0.00018 -0.05974 D40 -3.10531 -0.00000 0.00000 -0.00004 -0.00004 -3.10535 D41 0.03184 -0.00000 0.00000 -0.00010 -0.00010 0.03174 D42 -0.91680 -0.00000 0.00000 -0.00011 -0.00011 -0.91691 D43 -3.06049 0.00000 0.00000 -0.00006 -0.00006 -3.06056 D44 1.19418 0.00000 0.00000 -0.00008 -0.00008 1.19410 D45 1.14439 -0.00000 0.00000 -0.00010 -0.00010 1.14428 D46 -0.99930 0.00000 0.00000 -0.00006 -0.00006 -0.99936 D47 -3.02781 0.00000 0.00000 -0.00008 -0.00008 -3.02789 D48 -3.08372 -0.00000 0.00000 -0.00012 -0.00012 -3.08384 D49 1.05577 -0.00000 0.00000 -0.00008 -0.00008 1.05570 D50 -0.97274 -0.00000 0.00000 -0.00009 -0.00009 -0.97283 D51 -1.91536 0.00000 0.00000 0.00009 0.00009 -1.91528 D52 1.32368 0.00000 0.00000 0.00007 0.00007 1.32375 D53 -3.07132 -0.00000 0.00000 -0.00004 -0.00004 -3.07136 D54 0.06998 -0.00000 0.00000 -0.00006 -0.00006 0.06992 D55 -0.02476 -0.00000 0.00000 -0.00003 -0.00003 -0.02479 D56 3.11654 -0.00000 0.00000 -0.00005 -0.00005 3.11649 D57 3.05991 0.00000 0.00000 0.00003 0.00003 3.05994 D58 -0.06473 0.00000 0.00000 0.00006 0.00006 -0.06467 D59 0.01523 0.00000 0.00000 0.00001 0.00001 0.01524 D60 -3.10941 0.00000 0.00000 0.00005 0.00005 -3.10937 D61 0.01806 0.00000 0.00000 0.00002 0.00002 0.01808 D62 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D63 -3.12323 0.00000 0.00000 0.00004 0.00004 -3.12320 D64 0.01129 0.00000 0.00000 0.00002 0.00002 0.01131 D65 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D66 3.13194 0.00000 0.00000 0.00006 0.00006 3.13200 D67 -3.13589 0.00000 0.00000 0.00001 0.00001 -3.13588 D68 -0.00254 0.00000 0.00000 0.00007 0.00007 -0.00247 D69 -0.00818 -0.00000 0.00000 -0.00001 -0.00001 -0.00819 D70 3.13404 -0.00000 0.00000 -0.00003 -0.00003 3.13400 D71 -3.14153 -0.00000 0.00000 -0.00007 -0.00007 3.14159 D72 0.00068 -0.00000 0.00000 -0.00009 -0.00009 0.00059 D73 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D74 3.12556 -0.00000 0.00000 -0.00003 -0.00003 3.12553 D75 -3.14105 0.00000 0.00000 0.00002 0.00002 -3.14103 D76 -0.01665 -0.00000 0.00000 -0.00001 -0.00001 -0.01666 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000339 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-6.648056D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5355 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5356 -DE/DX = 0.0 ! ! R3 R(1,27) 1.1002 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0972 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5432 -DE/DX = 0.0 ! ! R6 R(2,25) 1.0991 -DE/DX = 0.0 ! ! R7 R(2,26) 1.0968 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5142 -DE/DX = 0.0 ! ! R9 R(3,23) 1.0936 -DE/DX = 0.0 ! ! R10 R(3,24) 1.1013 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5191 -DE/DX = 0.0 ! ! R12 R(4,11) 1.2781 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5446 -DE/DX = 0.0 ! ! R14 R(5,9) 1.101 -DE/DX = 0.0 ! ! R15 R(5,10) 1.0928 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0969 -DE/DX = 0.0 ! ! R17 R(6,8) 1.099 -DE/DX = 0.0 ! ! R18 R(11,12) 1.4099 -DE/DX = 0.0 ! ! R19 R(12,13) 1.4043 -DE/DX = 0.0 ! ! R20 R(12,17) 1.4046 -DE/DX = 0.0 ! ! R21 R(13,14) 1.3934 -DE/DX = 0.0 ! ! R22 R(13,22) 1.0863 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3973 -DE/DX = 0.0 ! ! R24 R(14,21) 1.0872 -DE/DX = 0.0 ! ! R25 R(15,16) 1.3957 -DE/DX = 0.0 ! ! R26 R(15,20) 1.0864 -DE/DX = 0.0 ! ! R27 R(16,17) 1.3952 -DE/DX = 0.0 ! ! R28 R(16,19) 1.0873 -DE/DX = 0.0 ! ! R29 R(17,18) 1.0867 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.2881 -DE/DX = 0.0 ! ! A2 A(2,1,27) 109.3107 -DE/DX = 0.0 ! ! A3 A(2,1,28) 110.2321 -DE/DX = 0.0 ! ! A4 A(6,1,27) 109.2784 -DE/DX = 0.0 ! ! A5 A(6,1,28) 110.0646 -DE/DX = 0.0 ! ! A6 A(27,1,28) 106.5444 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4243 -DE/DX = 0.0 ! ! A8 A(1,2,25) 109.3888 -DE/DX = 0.0 ! ! A9 A(1,2,26) 110.5875 -DE/DX = 0.0 ! ! A10 A(3,2,25) 108.9955 -DE/DX = 0.0 ! ! A11 A(3,2,26) 109.6633 -DE/DX = 0.0 ! ! A12 A(25,2,26) 106.6518 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.2279 -DE/DX = 0.0 ! ! A14 A(2,3,23) 111.7264 -DE/DX = 0.0 ! ! A15 A(2,3,24) 108.6167 -DE/DX = 0.0 ! ! A16 A(4,3,23) 108.9649 -DE/DX = 0.0 ! ! A17 A(4,3,24) 108.4982 -DE/DX = 0.0 ! ! A18 A(23,3,24) 107.6908 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.3435 -DE/DX = 0.0 ! ! A20 A(3,4,11) 118.5446 -DE/DX = 0.0 ! ! A21 A(5,4,11) 127.1115 -DE/DX = 0.0 ! ! A22 A(4,5,6) 111.1889 -DE/DX = 0.0 ! ! A23 A(4,5,9) 107.5472 -DE/DX = 0.0 ! ! A24 A(4,5,10) 110.9916 -DE/DX = 0.0 ! ! A25 A(6,5,9) 108.5312 -DE/DX = 0.0 ! ! A26 A(6,5,10) 111.1035 -DE/DX = 0.0 ! ! A27 A(9,5,10) 107.3011 -DE/DX = 0.0 ! ! A28 A(1,6,5) 111.76 -DE/DX = 0.0 ! ! A29 A(1,6,7) 110.5704 -DE/DX = 0.0 ! ! A30 A(1,6,8) 109.3279 -DE/DX = 0.0 ! ! A31 A(5,6,7) 109.4401 -DE/DX = 0.0 ! ! A32 A(5,6,8) 108.9953 -DE/DX = 0.0 ! ! A33 A(7,6,8) 106.5998 -DE/DX = 0.0 ! ! A34 A(4,11,12) 122.8669 -DE/DX = 0.0 ! ! A35 A(11,12,13) 119.4767 -DE/DX = 0.0 ! ! A36 A(11,12,17) 121.377 -DE/DX = 0.0 ! ! A37 A(13,12,17) 118.9152 -DE/DX = 0.0 ! ! A38 A(12,13,14) 120.3414 -DE/DX = 0.0 ! ! A39 A(12,13,22) 118.8799 -DE/DX = 0.0 ! ! A40 A(14,13,22) 120.7788 -DE/DX = 0.0 ! ! A41 A(13,14,15) 120.5821 -DE/DX = 0.0 ! ! A42 A(13,14,21) 119.3993 -DE/DX = 0.0 ! ! A43 A(15,14,21) 120.0174 -DE/DX = 0.0 ! ! A44 A(14,15,16) 119.2727 -DE/DX = 0.0 ! ! A45 A(14,15,20) 120.3593 -DE/DX = 0.0 ! ! A46 A(16,15,20) 120.3663 -DE/DX = 0.0 ! ! A47 A(15,16,17) 120.5239 -DE/DX = 0.0 ! ! A48 A(15,16,19) 120.0819 -DE/DX = 0.0 ! ! A49 A(17,16,19) 119.3941 -DE/DX = 0.0 ! ! A50 A(12,17,16) 120.3509 -DE/DX = 0.0 ! ! A51 A(12,17,18) 119.1104 -DE/DX = 0.0 ! ! A52 A(16,17,18) 120.5315 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.4037 -DE/DX = 0.0 ! ! D2 D(6,1,2,25) 65.1783 -DE/DX = 0.0 ! ! D3 D(6,1,2,26) -177.6472 -DE/DX = 0.0 ! ! D4 D(27,1,2,3) 65.3929 -DE/DX = 0.0 ! ! D5 D(27,1,2,25) -174.0251 -DE/DX = 0.0 ! ! D6 D(27,1,2,26) -56.8505 -DE/DX = 0.0 ! ! D7 D(28,1,2,3) -177.8171 -DE/DX = 0.0 ! ! D8 D(28,1,2,25) -57.2351 -DE/DX = 0.0 ! ! D9 D(28,1,2,26) 59.9394 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 55.0079 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.1864 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -65.7491 -DE/DX = 0.0 ! ! D13 D(27,1,6,5) -65.8077 -DE/DX = 0.0 ! ! D14 D(27,1,6,7) 56.3709 -DE/DX = 0.0 ! ! D15 D(27,1,6,8) 173.4354 -DE/DX = 0.0 ! ! D16 D(28,1,6,5) 177.5179 -DE/DX = 0.0 ! ! D17 D(28,1,6,7) -60.3035 -DE/DX = 0.0 ! ! D18 D(28,1,6,8) 56.761 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 53.5617 -DE/DX = 0.0 ! ! D20 D(1,2,3,23) 175.5733 -DE/DX = 0.0 ! ! D21 D(1,2,3,24) -65.7796 -DE/DX = 0.0 ! ! D22 D(25,2,3,4) -67.2509 -DE/DX = 0.0 ! ! D23 D(25,2,3,23) 54.7607 -DE/DX = 0.0 ! ! D24 D(25,2,3,24) 173.4078 -DE/DX = 0.0 ! ! D25 D(26,2,3,4) 176.3366 -DE/DX = 0.0 ! ! D26 D(26,2,3,23) -61.6518 -DE/DX = 0.0 ! ! D27 D(26,2,3,24) 56.9953 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -52.6914 -DE/DX = 0.0 ! ! D29 D(2,3,4,11) 127.0858 -DE/DX = 0.0 ! ! D30 D(23,3,4,5) -176.2918 -DE/DX = 0.0 ! ! D31 D(23,3,4,11) 3.4854 -DE/DX = 0.0 ! ! D32 D(24,3,4,5) 66.7206 -DE/DX = 0.0 ! ! D33 D(24,3,4,11) -113.5022 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 52.1029 -DE/DX = 0.0 ! ! D35 D(3,4,5,9) -66.5876 -DE/DX = 0.0 ! ! D36 D(3,4,5,10) 176.3215 -DE/DX = 0.0 ! ! D37 D(11,4,5,6) -127.6518 -DE/DX = 0.0 ! ! D38 D(11,4,5,9) 113.6578 -DE/DX = 0.0 ! ! D39 D(11,4,5,10) -3.4332 -DE/DX = 0.0 ! ! D40 D(3,4,11,12) -177.9213 -DE/DX = 0.0 ! ! D41 D(5,4,11,12) 1.8242 -DE/DX = 0.0 ! ! D42 D(4,5,6,1) -52.5289 -DE/DX = 0.0 ! ! D43 D(4,5,6,7) -175.3534 -DE/DX = 0.0 ! ! D44 D(4,5,6,8) 68.4215 -DE/DX = 0.0 ! ! D45 D(9,5,6,1) 65.5687 -DE/DX = 0.0 ! ! D46 D(9,5,6,7) -57.2558 -DE/DX = 0.0 ! ! D47 D(9,5,6,8) -173.4809 -DE/DX = 0.0 ! ! D48 D(10,5,6,1) -176.6842 -DE/DX = 0.0 ! ! D49 D(10,5,6,7) 60.4913 -DE/DX = 0.0 ! ! D50 D(10,5,6,8) -55.7338 -DE/DX = 0.0 ! ! D51 D(4,11,12,13) -109.7421 -DE/DX = 0.0 ! ! D52 D(4,11,12,17) 75.8412 -DE/DX = 0.0 ! ! D53 D(11,12,13,14) -175.9735 -DE/DX = 0.0 ! ! D54 D(11,12,13,22) 4.0097 -DE/DX = 0.0 ! ! D55 D(17,12,13,14) -1.4187 -DE/DX = 0.0 ! ! D56 D(17,12,13,22) 178.5645 -DE/DX = 0.0 ! ! D57 D(11,12,17,16) 175.3199 -DE/DX = 0.0 ! ! D58 D(11,12,17,18) -3.709 -DE/DX = 0.0 ! ! D59 D(13,12,17,16) 0.8726 -DE/DX = 0.0 ! ! D60 D(13,12,17,18) -178.1563 -DE/DX = 0.0 ! ! D61 D(12,13,14,15) 1.0347 -DE/DX = 0.0 ! ! D62 D(12,13,14,21) -179.3703 -DE/DX = 0.0 ! ! D63 D(22,13,14,15) -178.9482 -DE/DX = 0.0 ! ! D64 D(22,13,14,21) 0.6469 -DE/DX = 0.0 ! ! D65 D(13,14,15,16) -0.0808 -DE/DX = 0.0 ! ! D66 D(13,14,15,20) 179.4472 -DE/DX = 0.0 ! ! D67 D(21,14,15,16) -179.6733 -DE/DX = 0.0 ! ! D68 D(21,14,15,20) -0.1453 -DE/DX = 0.0 ! ! D69 D(14,15,16,17) -0.4686 -DE/DX = 0.0 ! ! D70 D(14,15,16,19) 179.567 -DE/DX = 0.0 ! ! D71 D(20,15,16,17) 180.0034 -DE/DX = 0.0 ! ! D72 D(20,15,16,19) 0.039 -DE/DX = 0.0 ! ! D73 D(15,16,17,12) 0.0662 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) 179.0812 -DE/DX = 0.0 ! ! D75 D(19,16,17,12) -179.9691 -DE/DX = 0.0 ! ! D76 D(19,16,17,18) -0.9542 -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 0.922301D+00 0.234426D+01 0.781960D+01 x -0.254749D+00 -0.647507D+00 -0.215985D+01 y -0.419914D+00 -0.106731D+01 -0.356018D+01 z -0.780651D+00 -0.198422D+01 -0.661863D+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 0.129140D+03 0.191366D+02 0.212924D+02 aniso 0.868069D+02 0.128635D+02 0.143125D+02 xx 0.121910D+03 0.180652D+02 0.201002D+02 yx 0.140214D+02 0.207776D+01 0.231182D+01 yy 0.176720D+03 0.261872D+02 0.291372D+02 zx 0.108746D+02 0.161145D+01 0.179298D+01 zy 0.149959D+02 0.222217D+01 0.247250D+01 zz 0.887912D+02 0.131575D+02 0.146397D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.32923574 0.83452439 0.49745884 6 0.05044957 2.69084247 -1.71531965 6 2.14118838 2.29326630 -3.70914664 6 2.24529825 -0.43311908 -4.57174591 6 2.45358318 -2.34225589 -2.43795449 6 0.37635184 -1.91394672 -0.43258792 1 0.67057387 -3.21479385 1.15414283 1 -1.46860158 -2.39215723 -1.25760209 1 4.30916390 -2.07451471 -1.53557133 1 2.39756280 -4.27407710 -3.16563238 7 2.14503030 -0.89911929 -6.93950994 6 2.14719777 -3.37344172 -7.92751944 6 4.28103830 -4.25525729 -9.23583135 6 4.26107383 -6.63517662 -10.36235551 6 2.10871890 -8.16021461 -10.24259529 6 -0.02941440 -7.27617473 -8.97634041 6 -0.01858029 -4.90458402 -7.82458156 1 -1.69239607 -4.20427721 -6.86273181 1 -1.72216590 -8.43662845 -8.87934145 1 2.09491769 -10.00763283 -11.13782070 1 5.93584003 -7.29690656 -11.35143443 1 5.93976239 -3.05166391 -9.35268706 1 1.86748448 3.50923451 -5.35752912 1 3.97460032 2.78662115 -2.85676550 1 -1.80184796 2.41855958 -2.61455130 1 0.09848983 4.64808692 -1.03514737 1 2.09267456 1.24350189 1.51996529 1 -1.21546652 1.09977720 1.85488847 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.922301D+00 0.234426D+01 0.781960D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.922301D+00 0.234426D+01 0.781960D+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 0.129140D+03 0.191366D+02 0.212924D+02 aniso 0.868069D+02 0.128635D+02 0.143125D+02 xx 0.112612D+03 0.166873D+02 0.185672D+02 yx 0.323469D+01 0.479331D+00 0.533328D+00 yy 0.145096D+03 0.215010D+02 0.239231D+02 zx -0.171437D+02 -0.254043D+01 -0.282661D+01 zy 0.440839D+02 0.653256D+01 0.726845D+01 zz 0.129714D+03 0.192216D+02 0.213869D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C12H15N1\BESSELMAN\13-Feb-20 24\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C12H15N imine\\0,1\C,0.1243919075,-0.5237518079,-0.0698755223\C, 0.3732924926,-0.8526234885,1.4092254446\C,1.7110463659,-0.260837201,1. 9008905609\C,1.7916816198,1.2240069451,1.6151711934\C,1.5166563132,1.5 992624128,0.1690280597\C,0.1851759302,0.9897716724,-0.3223755348\H,0.0 556315404,1.2079766926,-1.3894945383\H,-0.6474393029,1.4796837555,0.20 16028473\H,2.3357688039,1.1891989008,-0.4418655994\H,1.5249718553,2.68 41097197,0.0377152943\N,2.070101105,2.0169950879,2.5780851798\C,2.1264 348179,3.4173168598,2.4241670252\C,3.3684045981,4.0698702959,2.4858201 426\C,3.4371587535,5.460014199,2.4199225583\C,2.2727742144,6.225149483 9,2.313453068\C,1.0348540492,5.5818385926,2.2718008148\C,0.9574793809, 4.1898565263,2.3257236022\H,-0.0070157236,3.6894631224,2.3082826201\H, 0.1200988253,6.1646226769,2.1961874724\H,2.3300394377,7.309192227,2.27 13496868\H,4.4075062925,5.948811411,2.4587149452\H,4.2703544496,3.4728 309717,2.5856945585\H,1.8569519829,-0.4250545647,2.9721748648\H,2.5343 522126,-0.7640411445,1.3699900543\H,-0.4447787205,-0.4413040442,2.0171 334189\H,0.3687884333,-1.9376807818,1.5691077564\H,0.8842922975,-1.025 7840094,-0.6870772086\H,-0.8481016815,-0.9197301477,-0.3881870047\\Ver sion=ES64L-G16RevC.01\State=1-A\HF=-521.0632402\RMSD=3.007e-09\RMSF=8. 279e-06\ZeroPoint=0.2449866\Thermal=0.2560857\ETot=-520.8071545\HTot=- 520.8062103\GTot=-520.8565327\Dipole=-0.2547487,-0.4199136,-0.7806507\ DipoleDeriv=0.1135601,-0.0618671,-0.0554749,-0.0030246,0.1175045,0.023 5431,-0.0121748,0.0346706,0.1125277,0.1714228,0.1363527,0.0089384,-0.0 163055,0.0995609,0.0215277,0.0001697,0.061466,0.1300997,0.0838322,-0.0 830738,-0.0289737,-0.0540166,-0.1140747,0.0025317,-0.0686206,-0.049332 5,0.025273,-0.0153442,0.0544824,0.100625,0.1407453,0.9378292,0.1168461 ,0.2063523,0.3063393,0.6795287,0.0956625,-0.0976932,-0.1170458,-0.0510 17,-0.0864479,0.0366839,-0.1031241,-0.0414954,-0.1440804,0.1820401,0.0 741277,0.0862113,0.0217063,0.177643,0.0506864,-0.0061931,-0.0045077,0. 1257359,0.0175979,-0.048524,-0.057453,-0.0149087,-0.0251034,0.0411248, -0.068541,0.0242253,-0.1872368,-0.0867711,0.0467678,0.0454133,0.046578 5,-0.0387396,-0.0340074,0.0919115,-0.0515374,0.0044214,-0.063174,0.041 7497,0.0518786,0.0688191,0.0180872,-0.0558195,0.0263547,-0.0845661,-0. 0382022,0.0106585,-0.0298504,-0.0252754,-0.0259068,-0.1011918,0.048841 4,-0.0030487,0.0536369,0.05758,-0.2844432,-0.0708918,-0.0806231,-0.179 6384,-1.341889,-0.1425916,-0.1329346,-0.0780634,-0.5748147,0.0829118,0 .0745976,0.0183097,0.169559,1.1582886,0.1658379,-0.0049231,-0.0517366, 0.1057464,0.0437236,-0.1884027,0.0502998,-0.0614498,-0.2911307,-0.0730 8,0.0192245,0.0221275,-0.1183455,0.157405,0.0534216,0.0050549,0.002473 2,0.1096721,-0.0100324,0.0106717,-0.0348839,-0.1089463,-0.1868141,-0.0 00686,-0.0177036,-0.0064724,-0.0037792,-0.0359728,-0.002922,0.0040476, -0.1327674,0.1596253,-0.0489442,0.0329756,0.023343,0.1403175,0.0195536 ,0.0125823,-0.0271898,-0.1011929,0.0327571,0.1603126,-0.0274444,-0.060 8448,-0.3354724,-0.0868653,-0.0073987,-0.0828189,-0.1653017,-0.0626126 ,-0.0764776,-0.0103559,-0.0827085,0.0216621,0.013606,-0.0090032,0.0265 393,0.1130695,-0.0718609,0.0999255,-0.0072243,0.0724421,-0.0201063,-0. 0056288,-0.010514,0.0172708,0.1056897,0.05536,-0.0115893,-0.0040482,-0 .0133197,-0.141472,0.0023811,-0.0015321,0.0133715,0.1155162,-0.094309, -0.0927224,-0.0153618,-0.0792236,-0.0017772,-0.0139396,-0.0089413,-0.0 037635,0.1051035,-0.0367117,0.0675095,-0.0119543,0.0903978,0.023077,0. 0249143,-0.0060037,0.0175457,0.1091967,0.0212076,-0.0125824,-0.0448037 ,-0.0141387,0.0462898,0.0064196,-0.0455233,0.0559114,-0.1104577,-0.064 7716,0.0485351,0.0589789,0.0236141,-0.0848636,-0.0500305,0.0996273,-0. 0599942,0.0056723,-0.0984141,0.02145,0.0585448,0.0755233,0.0344449,-0. 061141,0.0543256,-0.0289277,-0.0524608,0.0229356,-0.0486078,-0.029153, -0.0416007,-0.2234104,0.0456421,-0.0219675,0.0217165,0.0046948,-0.0578 573,0.1028376,0.1076685,0.0512117,-0.0367643,-0.0264257,0.0647723,-0.0 304858,-0.0558822,-0.1276163,-0.1101572,-0.0920039,-0.0818376,-0.03815 43,-0.0246051,-0.0726261,-0.0295656,-0.0101668\Polar=121.9100358,14.02 14296,176.7200217,10.8746142,14.9959425,88.7912096\Quadrupole=1.467483 7,2.991858,-4.4593417,0.4477958,-0.3248427,1.070249\PG=C01 [X(C12H15N1 )]\NImag=0\\0.60637555,0.00899497,0.48835448,-0.00740230,0.04719115,0. 49476367,-0.08441989,0.00329081,-0.01386133,0.50120966,0.00336013,-0.0 8653336,0.01893256,-0.03291399,0.59332155,-0.01274491,0.02048304,-0.17 863129,-0.05436135,-0.00025003,0.48282856,-0.00760008,-0.00157656,-0.0 0882879,-0.15033647,-0.03540908,-0.02367601,0.47408374,0.00536117,0.00 391923,-0.00085175,-0.02739035,-0.09186172,-0.00475422,-0.04117403,0.4 7682171,-0.03292249,-0.01305648,-0.01441250,-0.02473942,-0.00698605,-0 .09050227,-0.01209402,-0.00559314,0.62402977,0.00225638,0.00077454,0.0 0094521,-0.00103088,-0.03179399,0.00592006,-0.07802367,-0.00029485,-0. 00012352,0.25010455,0.00045686,0.00119066,-0.00161959,-0.01401002,-0.0 1610334,-0.00628479,0.00271668,-0.18131365,0.04103746,0.07960703,0.671 01903,0.00083385,-0.00137441,0.00072999,0.00084815,-0.01232602,0.00366 774,-0.00051359,0.03261843,-0.09803225,0.11535863,0.17217829,0.6798824 8,-0.00292760,-0.00739419,0.00013045,0.00079825,0.00192693,0.00015187, 0.00825742,-0.00123706,-0.00063330,-0.08735512,0.00511977,-0.00908535, 0.46425765,-0.03302902,-0.01769261,-0.01097820,0.00007693,0.00233700,- 0.00085502,0.00510121,-0.00716624,0.03262841,0.00574013,-0.10969568,0. 03633207,-0.02888038,0.61792764,0.00390842,-0.00075402,0.00265805,0.00 038627,-0.00005574,-0.00036332,-0.00332462,0.00781522,-0.00507951,-0.0 1170919,0.03196751,-0.16192593,-0.04200093,-0.00539478,0.46730167,-0.0 8212173,-0.00172912,0.00059107,0.00115459,0.00549015,-0.00067229,0.000 91033,0.00067881,0.00027088,-0.00612103,0.00040689,-0.01461690,-0.1480 6637,-0.03009816,-0.02145532,0.50448979,-0.00034860,-0.18203640,0.0155 5912,0.00125597,-0.01096069,0.00987918,0.00000994,-0.00010155,-0.00081 904,0.00698053,0.00628563,-0.00738975,-0.02754915,-0.09475621,-0.00502 881,-0.05038800,0.47171963,0.00087519,0.01428597,-0.08478987,0.0004793 1,0.03782098,-0.00819022,0.00228198,0.00008468,0.00185396,-0.03234901, -0.01518426,-0.01363875,-0.03050269,-0.00853980,-0.08554113,-0.0281827 3,-0.00621656,0.59693616,-0.00059544,0.00070551,0.00151572,0.00042512, -0.00041627,-0.00000373,0.00024911,-0.00021894,0.00018249,-0.00500579, -0.00407799,0.00168666,-0.00648555,0.00591908,-0.03085122,-0.05208328, 0.00659448,-0.02536745,0.05622818,0.00387551,-0.00608825,0.03449015,-0 .00059476,-0.00722351,-0.00119723,-0.00024979,-0.00004794,-0.00052627, -0.00268818,-0.00155095,0.00087260,-0.00265719,0.00287689,-0.01399006, 0.00688643,-0.05826381,0.04752973,-0.00445062,0.06400102,0.00004091,0. 00010862,-0.00331045,0.00021396,0.00167032,0.00128510,0.00039213,-0.00 032018,0.00029872,-0.00180399,-0.00160349,0.00183829,-0.00160038,0.001 34972,-0.00897919,-0.02611908,0.04856844,-0.29638908,0.03024758,-0.053 18737,0.31956324,0.00162447,-0.00090807,-0.00089353,-0.00019219,-0.000 12649,0.00010832,-0.00020814,0.00011628,-0.00030533,0.00067886,0.00042 765,0.00286617,-0.02395368,0.01152651,0.01245937,-0.19183587,0.0850387 6,0.09176381,0.00323634,-0.00215064,-0.00117881,0.21157595,0.02619001, -0.01767178,-0.01723734,0.00042401,0.00140663,-0.00165961,-0.00011709, -0.00003692,0.00022033,0.00058348,0.00010339,0.00085930,-0.01157458,0. 00582866,0.00646467,0.08525415,-0.09807388,-0.05286368,-0.00548292,0.0 0298112,0.00275665,-0.09066825,0.10998322,-0.00420248,0.00217295,0.001 97472,-0.00082765,0.00036679,0.00090490,-0.00004198,-0.00001718,-0.000 04965,-0.00047432,0.00065580,0.00101223,-0.00934912,0.00510083,0.00520 038,0.09207529,-0.05315196,-0.11237362,0.02488928,-0.01473070,-0.01545 032,-0.10032478,0.05976709,0.11670692,0.00120677,0.00152604,0.00067533 ,-0.00023131,-0.00036984,-0.00018519,-0.00028926,0.00053607,0.00038747 ,0.00646585,-0.00282760,-0.00356549,-0.17814216,0.07062913,0.10348612, -0.02669155,0.01073753,0.01621625,0.00152635,0.00059836,-0.00010972,-0 .00466982,-0.00323510,-0.00256988,0.20101735,-0.00061608,0.00118710,0. 00087451,0.00013425,0.00005434,0.00015307,0.00062237,-0.00057041,-0.00 018488,-0.00782750,0.00294887,0.00225661,0.07067692,-0.08646842,-0.049 06888,-0.01092477,0.00414210,0.00680249,0.00083184,0.00031095,0.000233 27,-0.00246584,-0.00028486,-0.00068005,-0.07661340,0.08875706,0.000437 37,0.00032091,0.00008240,-0.00015231,-0.00008054,0.00001497,-0.0007200 8,-0.00014945,0.00097016,0.02468752,-0.01590344,-0.02176325,0.10806260 ,-0.05126897,-0.12510058,-0.00962370,0.00404559,0.00698990,0.00036740, 0.00064102,0.00092511,-0.00265361,-0.00131704,0.00027772,-0.11175261,0 .05812383,0.13790150,-0.00562329,-0.00048433,-0.00243786,-0.00021175,0 .00027207,-0.00049954,0.00078102,0.00026380,-0.00168684,-0.00086362,0. 00555743,0.00065014,-0.05022594,0.00118307,0.00035959,0.00057609,-0.03 046093,0.00408375,0.00105768,0.00061652,-0.00002791,0.00116182,0.00048 124,0.00081248,0.00037422,0.02451248,-0.00364988,0.05257618,-0.0024773 6,0.00094715,-0.00117465,0.00025570,0.00025896,-0.00014819,0.00017501, 0.00120586,0.00154143,0.00042681,-0.00770621,0.00210706,0.00142031,-0. 31494344,0.03302156,0.00006873,-0.00998285,0.00076106,0.00005613,0.000 28113,-0.00041905,-0.00005551,0.00071347,0.00029683,0.00034787,-0.0104 8688,0.00104384,0.00019232,0.34115657,-0.00245646,-0.00044338,-0.00052 036,-0.00045416,-0.00035143,-0.00014100,-0.00114407,-0.00047692,-0.006 24773,0.00013712,0.03634159,-0.00260230,0.00009225,0.02922171,-0.05398 749,0.00108955,-0.01126592,0.00111079,0.00058003,-0.00011424,0.0001122 8,0.00029485,0.00052683,0.00026174,-0.00078781,-0.01863577,0.00243540, 0.00208741,-0.03334207,0.05848077,-0.00012217,-0.00009008,-0.00004816, 0.00035490,-0.00261597,-0.00011128,-0.00835116,-0.00484408,-0.00074355 ,-0.07425930,-0.06558654,-0.09073058,0.03026076,-0.00716650,-0.0151812 8,-0.00005512,-0.00189259,0.00466787,0.00087992,0.00072699,0.00037966, -0.00020653,-0.00018757,0.00025250,-0.00239114,0.00209459,-0.00600756, -0.00012343,-0.00005892,0.00091028,0.13914198,-0.00072375,-0.00066693, 0.00088394,0.00580294,-0.00390091,0.00179094,-0.01166500,-0.04085201,- 0.03634282,-0.07396647,-0.29239358,-0.25760504,-0.00543449,0.00683378, -0.00708073,0.00235262,0.00059640,0.00059284,-0.00028659,0.00002756,-0 .00000850,-0.00066399,-0.00011073,0.00000622,-0.00005464,0.00059924,0. 00238526,0.00034458,-0.00022772,-0.00115965,0.09278524,0.64451545,-0.0 0033587,0.00079665,-0.00028226,0.00237129,0.00129184,0.00074239,-0.000 97990,-0.01379697,0.00340704,-0.08857078,-0.21346338,-0.37613304,-0.01 654153,-0.02644189,-0.03320775,0.00487910,0.00372530,-0.00567642,-0.00 287381,-0.00121696,-0.00081568,-0.00099317,-0.00003393,0.00025391,-0.0 0095285,0.00059850,-0.00266274,0.00021281,-0.00063080,0.00270350,0.108 39840,0.26277088,0.45531756,0.00014893,-0.00004405,-0.00003307,-0.0008 1132,0.00349863,-0.00054807,0.01928333,-0.00200947,-0.00408479,-0.0050 2013,-0.01280171,-0.00239584,-0.00959130,0.00056453,0.00304194,-0.0002 7367,0.00064354,-0.00198418,-0.00031973,-0.00037264,-0.00024852,0.0001 8954,0.00007148,-0.00005528,0.00049578,-0.00082916,0.00198251,-0.00004 002,-0.00060483,-0.00059128,-0.08670536,0.00200593,-0.00172446,0.65923 785,0.00037499,-0.00019157,-0.00036570,-0.00134407,-0.00101987,-0.0005 6201,-0.00169839,0.00353831,-0.00133801,-0.00744379,-0.05687344,0.0005 6144,0.00361423,0.00617277,0.00337574,-0.00179296,-0.00154384,0.002302 98,0.00117670,0.00050473,0.00065589,0.00046330,0.00021666,-0.00030393, 0.00021012,-0.00056866,0.00153734,-0.00006271,-0.00005364,0.00002152,- 0.00838318,-0.23942101,-0.01132509,0.00405411,0.64674255,-0.00000245,- 0.00013762,0.00014171,0.00023309,-0.00086530,0.00056313,-0.00314216,0. 00136894,-0.00087806,-0.00251624,-0.03115178,-0.00514176,0.00057191,-0 .00457211,-0.00094981,0.00033943,-0.00007440,0.00013953,0.00009926,0.0 0005420,0.00007944,-0.00008139,-0.00000050,0.00005441,-0.00001986,-0.0 0009782,-0.00055732,-0.00002724,-0.00174658,-0.00107599,-0.00209882,0. 02774195,-0.06318542,0.03643615,-0.00210044,0.17842642,0.00007422,-0.0 0002019,0.00002700,0.00003057,0.00005644,0.00001569,-0.00053218,-0.000 03256,0.00040768,0.00128769,0.00617107,0.00072083,0.00014481,-0.000620 04,-0.00011036,-0.00017999,0.00011991,-0.00013693,-0.00005166,0.000006 64,0.00002814,-0.00002832,-0.00001522,-0.00000669,-0.00004504,0.000371 24,-0.00000653,-0.00008985,0.00035229,-0.00044274,0.00106665,-0.019992 41,0.00485497,-0.27817205,-0.09768234,-0.01532821,0.69759340,-0.000067 83,0.00004630,0.00016705,0.00049126,0.00037165,0.00017345,0.00290523,- 0.00108315,-0.00180950,-0.00081147,0.00222921,0.00535695,-0.00117752,- 0.00048834,0.00042389,0.00037647,0.00031147,-0.00050445,-0.00026120,-0 .00011511,-0.00015809,-0.00009870,-0.00003360,0.00007019,-0.00001587,0 .00040945,-0.00032382,-0.00002291,0.00039465,-0.00075357,-0.04241527,- 0.03977626,-0.00209724,-0.03842733,-0.14964223,0.00238603,-0.03672585, 0.71195115,-0.00008962,0.00000416,-0.00007000,-0.00006711,0.00009198,- 0.00008084,0.00006053,-0.00027033,0.00016823,0.00153536,-0.00014279,0. 00027537,0.00003213,0.00059960,0.00014533,-0.00002392,-0.00038285,0.00 032575,0.00007614,0.00006333,0.00007799,-0.00003707,-0.00002340,-0.000 04807,0.00000936,0.00024541,0.00021909,0.00012162,-0.00022312,-0.00000 011,0.00013599,0.00150067,0.00667638,-0.01420456,-0.00119043,-0.066534 83,0.04360096,-0.03574793,0.12805072,0.00003336,-0.00000137,0.00002203 ,0.00003781,0.00006277,0.00002853,0.00064305,-0.00025165,-0.00047533,0 .00002974,-0.00106444,0.00107838,-0.00000542,-0.00009243,0.00021177,-0 .00002755,0.00000739,-0.00002906,-0.00000791,-0.00000608,-0.00000471,0 .00002120,-0.00000026,0.00000652,-0.00001670,0.00013269,-0.00013902,-0 .00000213,0.00013955,-0.00014353,-0.00787958,0.00013673,-0.00253755,0. 03170651,-0.03270693,0.00510050,-0.12909189,-0.04305238,-0.00365527,0. 72422945,0.00005226,-0.00000036,-0.00003452,-0.00013666,0.00000457,-0. 00001435,0.00002084,0.00007224,0.00008274,-0.00063088,-0.00189112,0.00 012913,0.00015599,0.00023806,-0.00013116,-0.00011162,0.00008693,0.0000 5332,0.00006845,-0.00000243,0.00000314,0.00010935,0.00003972,-0.000010 43,0.00001986,-0.00042623,0.00015331,-0.00042072,-0.00019826,0.0002959 0,0.00423924,0.00694560,-0.00196703,-0.08186238,-0.02385066,-0.0032376 7,0.02185495,-0.34824768,0.01837068,0.02800392,0.69018189,0.00000843,0 .00001294,0.00001898,0.00004705,0.00005488,0.00002538,0.00049641,-0.00 012391,-0.00014005,-0.00002995,0.00148515,0.00111807,-0.00059693,0.000 19130,0.00011896,0.00003610,0.00011490,-0.00014993,-0.00004847,-0.0000 3538,-0.00002949,-0.00000942,0.00000590,0.00001471,0.00003269,-0.00000 717,0.00009655,0.00001208,-0.00004191,-0.00016998,0.00012640,0.0011866 6,0.00581894,0.00404153,-0.00319151,0.00326871,-0.00531694,0.01205889, -0.05669929,0.03588450,-0.02526375,0.13384407,-0.00001001,0.00002936,- 0.00001736,-0.00003685,0.00001191,-0.00001303,0.00004761,0.00006357,0. 00007330,-0.00016188,-0.00023167,-0.00045495,-0.00005446,0.00015380,-0 .00021391,0.00002685,0.00011606,-0.00001751,0.00000412,-0.00002679,-0. 00003960,0.00007094,0.00003662,0.00000649,0.00001909,-0.00040897,0.000 11235,-0.00033822,-0.00027431,0.00026869,0.00444928,0.00140460,0.00040 844,-0.07228197,0.00292363,-0.00457359,0.03857078,0.07274967,-0.000311 08,-0.27326255,0.06241252,-0.01612844,0.66614524,-0.00003582,0.0000198 1,0.00004545,0.00014573,-0.00000456,0.00006199,0.00007942,-0.00002099, -0.00018338,0.00023469,0.00190220,0.00012298,-0.00043607,-0.00037397,- 0.00005823,0.00012519,0.00016301,-0.00017886,-0.00009850,-0.00006148,- 0.00009384,-0.00001041,-0.00002114,0.00003880,0.00001520,0.00000697,-0 .00006942,0.00000634,-0.00007108,-0.00005796,-0.00010353,-0.00636743,0 .00206141,0.00332377,0.00469801,-0.00134267,0.02386442,-0.03359866,0.0 0358673,0.12863981,-0.19088922,0.01335078,0.00715717,0.74555922,0.0000 0424,0.00000339,0.00000320,-0.00000863,-0.00001507,0.00000262,-0.00005 097,-0.00000319,0.00002228,-0.00012598,-0.00038660,-0.00001421,0.00003 147,0.00001220,0.00006507,-0.00002750,-0.00001746,-0.00000837,0.000011 26,0.00000764,0.00001799,-0.00000813,-0.00001150,-0.00002002,0.0000123 8,0.00001828,0.00002206,-0.00004984,0.00003019,-0.00004253,0.00052905, 0.00029763,-0.00125866,-0.00410289,-0.00010566,-0.00575152,0.00066071, 0.00654619,0.00689589,-0.01882764,0.00946270,-0.06029297,0.03191417,-0 .02673799,0.12593674,0.00007890,-0.00000983,-0.00004808,-0.00018348,0. 00024578,-0.00002628,0.00090629,0.00007907,0.00011626,-0.00067970,0.00 043879,-0.00101494,-0.00072730,0.00003046,0.00035215,-0.00024637,0.000 02573,0.00001065,0.00003541,-0.00002784,-0.00002442,0.00014748,-0.0000 0382,0.00000343,0.00006390,0.00005778,0.00011824,0.00015840,0.00009730 ,0.00002678,-0.00612753,-0.00042310,0.00067292,0.04191416,0.02745997,0 .00058403,-0.02125155,-0.03123219,0.00074042,-0.05877122,0.03178458,-0 .00573865,-0.29540450,-0.12058474,-0.00814650,0.72122272,0.00005001,-0 .00006672,0.00002769,0.00000329,-0.00007989,0.00003609,-0.00038471,-0. 00006689,-0.00009871,-0.00004624,-0.00113381,0.00123363,0.00024207,-0. 00023210,0.00033105,-0.00015400,-0.00012780,0.00006960,0.00004234,0.00 004806,0.00007657,-0.00008720,-0.00006087,-0.00002805,-0.00002731,0.00 055667,-0.00010671,0.00055556,0.00022021,-0.00043148,-0.00279221,0.003 72833,-0.00232957,0.07586183,-0.03295873,0.00710114,-0.02741648,-0.046 25374,-0.00044973,-0.01915876,0.06304631,-0.00380405,-0.05435004,-0.17 334549,0.00177356,-0.02638933,0.69204135,-0.00004065,0.00001867,-0.000 03589,-0.00002114,0.00009069,-0.00010246,0.00021977,-0.00007607,0.0000 6835,-0.00022490,0.00190251,0.00005750,0.00025869,0.00035000,-0.000368 96,0.00002431,-0.00008990,0.00005207,0.00001900,-0.00000627,0.00000089 ,0.00005039,0.00003173,0.00001240,-0.00001209,-0.00005531,-0.00001024, -0.00015026,-0.00024303,0.00002966,-0.00056525,-0.00049115,0.00765235, -0.00095187,0.00182857,0.00219253,0.00031857,-0.00038324,-0.00613425,- 0.00338562,-0.00011379,0.00712246,-0.01009699,-0.00217345,-0.05905634, 0.03371862,-0.02616779,0.13276149,-0.00027824,0.00000005,0.00005964,0. 00031896,-0.00052328,0.00001735,-0.00143151,0.00009030,-0.00021981,-0. 00015120,-0.00518022,0.00065959,0.00075410,0.00009156,-0.00029662,0.00 077113,-0.00044649,0.00004189,-0.00007046,0.00009911,0.00007636,-0.000 45312,0.00000970,-0.00002244,-0.00005787,0.00007946,-0.00015595,0.0002 6253,0.00021185,0.00040557,0.00631173,0.01297502,-0.00575118,-0.261227 18,0.10828660,-0.01171482,-0.05060900,-0.01454590,-0.00266651,-0.01520 131,0.02343302,-0.00175052,0.02699418,-0.02993881,0.00240413,-0.128172 22,-0.04512801,-0.00217830,0.70505923,-0.00019930,0.00007028,0.0001956 1,0.00077404,-0.00072978,0.00028382,-0.00327672,-0.00037257,-0.0004302 5,0.00508236,0.00417214,0.00545023,0.00123719,-0.00009247,-0.00139467, 0.00058681,0.00045042,-0.00013718,-0.00019894,-0.00005383,-0.00014007, -0.00021153,-0.00009736,0.00003908,-0.00013330,-0.00023177,-0.00031150 ,-0.00046734,-0.00079579,-0.00095919,0.03358537,-0.04120899,0.00292620 ,0.04785527,-0.16703028,0.00615372,0.02618594,0.05899171,-0.00116707,0 .02805540,-0.05188843,0.00423977,-0.07938451,-0.02343984,-0.00333007,0 .01978265,-0.34352547,0.01394505,0.04047164,0.69643880,-0.00005644,0.0 0006398,-0.00005995,-0.00000796,-0.00008586,-0.00010103,0.00002582,0.0 0028688,0.00017325,-0.00256968,-0.00223020,-0.00208806,0.00051423,0.00 023597,-0.00041796,0.00005078,0.00005026,0.00022788,0.00003778,-0.0000 0192,-0.00003597,0.00012711,0.00007336,-0.00004210,0.00011471,-0.00055 974,0.00013544,-0.00024736,-0.00127162,-0.00062933,0.00086256,0.009530 00,0.00593972,-0.01181238,0.00626394,-0.06296273,-0.00545023,-0.002975 33,0.00938632,-0.00122852,0.00259241,-0.00670645,0.00327078,-0.0004641 3,0.00723620,-0.00469129,0.01153928,-0.05635441,0.02692316,-0.02472611 ,0.12525224,0.00005370,0.00001689,-0.00004454,-0.00006507,0.00005702,0 .00001598,-0.00002177,0.00005228,0.00016059,0.00020919,0.00086171,0.00 011359,-0.00001035,0.00021074,0.00015778,-0.00014640,0.00006933,0.0001 2493,0.00004263,-0.00002770,-0.00004077,0.00024625,0.00004077,0.000026 38,0.00002061,-0.00010830,-0.00001454,-0.00020244,-0.00016272,0.000130 93,0.00176134,-0.00179973,0.00004303,-0.02023961,-0.01501934,-0.000630 09,-0.00277082,0.00432186,-0.00064946,0.00025659,0.00103301,0.00000097 ,0.00190121,0.00015382,-0.00009788,0.00241042,0.00118310,-0.00010688,- 0.27937713,-0.11230582,-0.00500947,0.29613200,-0.00001057,-0.00001225, -0.00000391,0.00000779,-0.00001207,-0.00005676,-0.00005400,-0.00000329 ,0.00008621,-0.00022037,-0.00018575,-0.00061409,0.00012112,0.00006355, -0.00017059,0.00005234,-0.00009020,-0.00006246,0.00000242,0.00001731,0 .00004049,-0.00003125,0.00002374,-0.00005882,0.00000044,-0.00003361,0. 00003030,0.00000553,-0.00004981,-0.00000417,0.00042683,0.00218688,0.00 028482,0.01584402,0.00967769,0.00043159,0.00295989,-0.00174216,0.00050 672,0.00075048,-0.00084747,0.00013360,0.00160407,-0.00544086,0.0005659 3,-0.03005807,-0.00940340,-0.00101824,-0.11367439,-0.11707525,-0.00078 815,0.12266691,0.12161349,-0.00005913,-0.00005653,0.00009820,-0.000010 99,-0.00000745,0.00008500,-0.00011473,0.00002003,-0.00007249,0.0005715 3,-0.00078444,0.00034983,-0.00011700,-0.00024402,0.00009132,0.00022991 ,-0.00006321,-0.00019941,-0.00004389,0.00003010,0.00002088,-0.00026912 ,-0.00011161,0.00000942,-0.00004705,0.00015631,-0.00001086,0.00034854, 0.00016602,-0.00012976,0.00011598,-0.00154933,-0.00394750,-0.00251001, 0.00106639,0.00328177,-0.00092208,0.00043148,0.00535756,0.00005049,0.0 0009107,-0.00020056,-0.00029350,0.00046053,0.00698547,0.00112628,0.000 10691,0.00134466,-0.00401627,-0.00038136,-0.03332516,0.00567234,0.0009 0372,0.02452013,0.00001254,-0.00000433,-0.00000208,-0.00003419,0.00000 102,-0.00001627,-0.00001068,0.00001158,0.00004708,-0.00004611,-0.00020 167,-0.00014558,0.00003943,0.00003203,0.00003455,-0.00003638,-0.000023 12,0.00000350,0.00001378,0.00001329,0.00002530,-0.00000059,-0.00000058 ,-0.00001234,-0.00000053,0.00001003,0.00001316,-0.00000024,0.00000499, -0.00003359,0.00014214,0.00026023,-0.00002369,0.00161087,-0.00139034,- 0.00017271,0.00022957,-0.00089385,0.00005374,-0.00346955,-0.00433155,- 0.00040455,-0.01869414,0.01813760,-0.00191031,-0.25616363,0.12454232,- 0.01755035,0.00477442,-0.00253280,0.00032014,0.00087586,0.00038348,0.0 0023158,0.27083715,-0.00003994,0.00000491,0.00002181,0.00011113,-0.000 08784,0.00004576,-0.00029548,-0.00003038,-0.00011944,0.00021691,0.0000 8568,0.00062140,0.00011399,-0.00008541,-0.00008231,0.00012681,0.000017 40,-0.00001100,-0.00002676,-0.00001402,-0.00003613,-0.00003419,-0.0000 0872,0.00003105,-0.00002150,0.00002793,-0.00008946,0.00002592,0.000016 04,0.00002041,0.00127936,-0.00053057,-0.00046399,-0.00217532,-0.005153 87,0.00053466,-0.00083370,-0.00070056,-0.00009647,-0.00290310,-0.00085 250,0.00019814,-0.01334215,0.01214179,-0.00114287,0.12461982,-0.139830 19,0.01145086,0.02861064,-0.01249931,0.00230157,-0.00035280,0.00107399 ,-0.00019505,-0.13488468,0.14498226,0.00000432,-0.00001285,0.00000002, -0.00001187,0.00001685,0.00000337,0.00002516,-0.00001489,0.00000356,0. 00011678,0.00013576,0.00004049,0.00003680,-0.00007791,-0.00006136,-0.0 0000058,0.00001633,0.00000521,0.00000570,-0.00000622,-0.00001001,0.000 00250,0.00000272,0.00001790,-0.00001836,-0.00000845,-0.00002119,0.0000 1023,0.00002103,0.00002424,-0.00042767,0.00008865,0.00011205,-0.000301 56,0.00043398,0.00731166,0.00020432,0.00009600,-0.00039100,-0.00053662 ,0.00013441,0.00679136,-0.00046734,0.00064476,0.00240982,-0.01744152,0 .01152665,-0.03679087,-0.00099977,0.00010876,0.00221421,0.00020074,-0. 00023250,-0.00391681,0.01933029,-0.01264129,0.02691941,0.00000762,0.00 000365,-0.00000515,-0.00000959,-0.00000138,0.00000445,-0.00002066,0.00 000539,0.00000782,0.00000535,0.00002709,-0.00000254,-0.00000555,0.0000 1909,0.00000069,-0.00002050,0.00000927,0.00001367,0.00000589,-0.000004 22,-0.00000691,0.00002349,0.00000280,0.00000218,0.00000365,-0.00001752 ,-0.00000321,-0.00002191,-0.00000515,0.00001882,0.00042813,0.00002265, 0.00005242,-0.00148041,0.00004249,-0.00005242,-0.00442176,0.00189671,- 0.00080175,0.00615730,0.02812310,-0.00081450,-0.06078040,-0.01470066,- 0.00103731,0.00332447,-0.02994168,0.00133995,-0.00491314,-0.00131642,- 0.00058922,0.00002227,-0.00156547,0.00003110,0.00104107,0.00052114,0.0 0023388,0.05945736,-0.00001050,0.00000966,0.00000159,0.00003430,-0.000 00737,0.00002084,-0.00002449,-0.00001181,-0.00004597,0.00002766,0.0001 2472,0.00017873,-0.00000661,-0.00001550,-0.00002794,0.00003066,0.00002 469,0.00001744,-0.00001237,-0.00001099,-0.00002524,0.00001257,0.000001 08,0.00000644,0.00000484,-0.00001239,-0.00002523,-0.00000957,-0.000000 66,0.00004482,-0.00007730,-0.00010321,-0.00017685,0.00015283,0.0007697 3,0.00001791,0.00340110,0.00046331,0.00046045,-0.00369395,-0.01313481, 0.00034397,-0.01475612,-0.33791413,0.01203310,0.00194753,-0.01051579,0 .00056735,-0.00287932,0.00094641,0.00007263,0.00013214,-0.00062544,0.0 0006295,-0.00028531,0.00086087,-0.00022804,0.01596666,0.35906768,0.000 00231,-0.00000400,0.00000044,-0.00000328,-0.00000737,0.00000595,-0.000 04424,0.00001160,-0.00000070,0.00009157,-0.00019649,-0.00010962,0.0000 2221,-0.00004252,0.00000684,-0.00000264,-0.00000635,0.00001185,-0.0000 0423,0.00000484,0.00000079,-0.00000695,-0.00000312,-0.00000101,-0.0000 0448,0.00000621,-0.00001021,0.00001388,0.00003331,0.00002464,-0.000154 17,-0.00031859,-0.00083710,0.00010702,0.00027569,-0.00052352,-0.000915 69,0.00040979,0.00665403,0.00037738,0.00242339,0.00099294,-0.00109002, 0.01185469,-0.03268007,0.00029656,-0.00099917,0.00111610,-0.00057538,- 0.00010171,0.00689620,-0.00002425,0.00001283,0.00054965,0.00028182,-0. 00019602,-0.00381117,0.00139813,-0.01314945,0.02493432,-0.00000987,0.0 0001025,0.00000492,0.00003251,-0.00001090,0.00001745,-0.00001375,-0.00 001227,-0.00005335,0.00000600,0.00017771,0.00021129,-0.00003435,-0.000 01602,-0.00001970,0.00002883,0.00002200,-0.00000086,-0.00001602,-0.000 00819,-0.00001744,0.00000877,0.00000093,0.00000182,0.00000622,-0.00001 310,-0.00002337,-0.00001037,0.00000273,0.00002827,-0.00005011,-0.00036 325,-0.00008863,0.00187583,0.00065613,-0.00044845,0.00192182,0.0010461 3,-0.00005425,-0.28092977,-0.11101371,-0.01039240,-0.01880608,-0.01492 599,-0.00067622,-0.00268895,0.00445704,-0.00078362,0.00043230,0.000757 51,-0.00001314,-0.00002595,-0.00013527,0.00008218,-0.00114732,-0.00079 106,-0.00003396,0.00100826,0.00029408,0.00027408,0.29757536,-0.0000159 0,0.00001164,0.00001721,0.00006228,0.00000006,0.00002992,0.00016292,-0 .00006884,-0.00019577,-0.00004226,-0.00015961,0.00053121,-0.00008905,- 0.00003321,0.00000816,0.00006183,0.00004379,-0.00003434,-0.00002741,-0 .00001657,-0.00002998,0.00000284,-0.00000101,0.00001031,0.00000384,-0. 00001610,-0.00004709,-0.00001040,0.00000225,0.00000305,-0.00164267,-0. 00020063,-0.00066100,0.00144578,-0.00532060,0.00112087,-0.03018559,-0. 00980418,-0.00138798,-0.11095083,-0.11631037,-0.00331145,0.01651335,0. 01225732,0.00058280,0.00306146,-0.00158204,0.00057856,0.00071628,-0.00 089963,0.00006692,-0.00011313,0.00013451,-0.00006622,0.00096430,0.0005 1120,0.00003949,-0.00051833,0.00087993,-0.00022963,0.12022955,0.119617 40,0.00000170,-0.00000178,0.00000179,-0.00000128,0.00000024,0.00000302 ,-0.00001822,0.00001783,0.00001318,-0.00002407,0.00005423,-0.00002953, 0.00002505,0.00001836,-0.00006348,0.00000521,0.00001995,-0.00000263,-0 .00000176,-0.00000368,-0.00000899,0.00000874,0.00000265,0.00000376,-0. 00000757,-0.00004123,-0.00001791,-0.00000574,-0.00001952,-0.00000556,0 .00014714,0.00021770,0.00013150,-0.00026043,0.00058733,0.00758229,0.00 143217,0.00032849,0.00243687,-0.01056607,-0.00324888,-0.03621605,-0.00 210542,-0.00137696,0.00239635,-0.00075614,0.00063802,0.00660496,-0.000 15222,0.00018668,-0.00031703,0.00005586,-0.00006407,-0.00112794,-0.000 14396,-0.00006882,0.00031363,0.00032437,-0.00017894,-0.00371572,0.0116 5727,0.00323877,0.02605136,0.00002369,0.00000948,-0.00001384,-0.000048 98,-0.00002153,-0.00000716,0.00002431,0.00000237,-0.00005762,-0.000051 41,-0.00064616,-0.00033453,-0.00018909,0.00015587,0.00002199,-0.000060 48,-0.00001939,-0.00001137,0.00001180,-0.00000134,0.00000392,0.0000549 3,0.00001508,-0.00000571,0.00000325,-0.00008117,-0.00000180,-0.0000343 4,0.00000605,0.00006804,0.00236727,0.00184118,0.00041677,-0.01991561,0 .01780627,-0.00244910,-0.25371233,0.12636422,-0.02376869,0.00560793,-0 .00285713,0.00058286,0.00158825,-0.00098089,-0.00050110,0.00005537,-0. 00110151,0.00010159,-0.00347732,-0.00400898,-0.00053178,-0.00111957,0. 00093040,-0.00006731,0.00000827,0.00013457,0.00006181,0.00018141,-0.00 023361,-0.00004038,0.00085407,0.00041331,0.00037624,0.26781702,0.00001 743,-0.00000780,-0.00001927,-0.00007545,0.00005414,-0.00003479,0.00016 338,-0.00000456,0.00007432,-0.00009209,-0.00009246,-0.00054531,-0.0001 7555,0.00006378,0.00002563,-0.00006567,-0.00003284,0.00000086,0.000019 83,0.00000591,0.00001845,0.00001085,0.00000317,-0.00000843,0.00000283, -0.00000344,0.00007262,0.00002064,-0.00000826,0.00002836,0.00034016,0. 00133312,0.00005214,-0.01294716,0.01078285,-0.00138458,0.12763077,-0.1 4272176,0.01548830,0.02824472,-0.01204063,0.00252017,-0.00234066,-0.00 514338,0.00040068,-0.00087616,-0.00061150,0.00002874,-0.00267510,-0.00 126413,0.00020374,-0.00082599,0.00063132,-0.00012800,0.00015520,0.0001 1835,-0.00006301,0.00144132,-0.00074221,0.00021785,-0.00031769,0.00109 358,-0.00030503,-0.13768261,0.14854355,0.00001209,-0.00000961,0.000011 35,-0.00000616,-0.00003938,0.00000642,-0.00020783,0.00003754,0.0000142 0,-0.00007703,-0.00076903,-0.00037103,0.00018626,-0.00015667,-0.000040 11,-0.00002984,-0.00000986,-0.00000443,0.00000986,0.00000883,0.0000037 1,0.00002559,0.00000661,0.00000388,-0.00003946,-0.00003428,-0.00010953 ,-0.00003641,0.00010515,0.00005963,-0.00060712,-0.00042970,-0.00360258 ,-0.00055090,0.00109791,0.00390325,-0.02353026,0.01647359,-0.03680640, -0.00123171,0.00014136,0.00144974,-0.00026861,0.00062275,0.00711927,0. 00013349,-0.00002421,-0.00017232,-0.00019130,-0.00014739,0.00547853,-0 .00007512,0.00001364,0.00032179,0.00005766,-0.00004375,-0.00115668,-0. 00010918,0.00004676,0.00049786,0.00034567,-0.00024452,-0.00402509,0.02 616803,-0.01667287,0.02742317,-0.00531721,-0.00295925,0.00005290,-0.00 303721,0.00551099,-0.02931738,-0.05441659,0.00565234,-0.03144026,-0.00 038581,0.00133072,0.00116137,0.00129784,-0.00073794,0.00021626,-0.0000 8162,-0.00056729,0.00032198,0.00010511,0.00013751,0.00003722,-0.000017 27,0.00007817,0.00001453,0.00012442,-0.00001777,-0.00059266,0.00042676 ,-0.00015529,0.00013319,-0.00089028,-0.00046010,0.00033317,-0.00023880 ,0.00011757,0.00003228,0.00003862,-0.00009595,-0.00002158,-0.00003117, -0.00000421,-0.00000973,-0.00000441,-0.00000019,-0.00000408,-0.0000111 7,0.00002139,0.00001178,0.00003502,0.00004163,0.00002265,-0.00001647,0 .00001006,-0.00001570,0.00000057,-0.00000063,-0.00000262,-0.00000265,- 0.00000238,-0.00000007,-0.00000301,-0.00000957,0.00000149,-0.00001474, -0.00000272,0.00000701,0.05680612,-0.00289202,-0.00093958,-0.00030569, -0.00028523,0.00215697,-0.01354824,0.00497988,-0.05494914,0.03541234,0 .00429900,-0.00650061,0.03698834,-0.00050334,-0.00649420,-0.00089580,- 0.00043366,-0.00017831,-0.00031098,0.00008930,0.00013854,-0.00002033,0 .00011059,0.00006334,0.00000943,-0.00018897,0.00014908,-0.00020332,0.0 0046036,-0.00045834,0.00195028,0.00051999,0.00383874,-0.00067577,-0.00 001157,-0.00035085,-0.00043445,0.00015829,0.00022334,0.00003360,0.0000 0085,-0.00010861,0.00001449,-0.00004196,0.00010508,-0.00001096,0.00001 698,0.00000343,0.00006703,-0.00011131,0.00018058,-0.00005657,-0.000022 63,-0.00000914,0.00000863,-0.00000958,0.00001108,0.00000140,-0.0000014 4,0.00000394,-0.00000093,0.00000957,0.00000559,-0.00000420,0.00000144, -0.00000458,0.00000672,-0.00413494,0.05965592,-0.00178298,-0.00116597, 0.00119654,-0.00049293,0.00082919,-0.00667242,-0.03124232,0.04118873,- 0.30845421,-0.00084288,0.00080563,-0.00815055,-0.00004576,0.00175084,0 .00097271,0.00032513,-0.00010985,0.00020593,-0.00005074,-0.00001260,-0 .00003933,-0.00006430,0.00003647,-0.00000911,0.00004273,-0.00017387,0. 00030426,-0.00020082,-0.00004131,-0.00044289,0.00030033,-0.00250407,0. 00151471,-0.00003762,0.00006390,0.00047788,-0.00010312,-0.00004331,-0. 00000374,-0.00000368,0.00004161,-0.00003276,0.00004126,-0.00000896,0.0 0000308,-0.00001334,-0.00004877,-0.00002455,0.00005421,-0.00000031,0.0 0008274,0.00001206,0.00000076,-0.00001816,-0.00000045,0.00000050,-0.00 000630,0.00000244,0.00000282,0.00000155,0.00000335,0.00000600,-0.00000 097,0.00000866,0.00000270,0.00000186,0.03589357,-0.04298517,0.33197698 ,0.00114764,0.00077532,0.00161761,-0.02681096,0.01284104,0.01446615,-0 .18028668,0.08644594,0.08970044,0.00274987,-0.00136458,-0.00131057,-0. 00019905,0.00027323,0.00039753,-0.00019264,-0.00015922,-0.00032642,0.0 0001576,0.00007290,-0.00003056,0.00012512,-0.00018669,0.00008360,0.000 26252,-0.00002627,-0.00034772,0.00015650,0.00002206,-0.00018543,0.0001 5146,-0.00026432,-0.00008240,-0.00073515,-0.00007465,0.00008034,0.0000 0994,-0.00009123,-0.00004065,-0.00002895,-0.00001221,-0.00000692,-0.00 000056,0.00000962,0.00000119,-0.00002602,0.00001328,-0.00001104,0.0000 1829,0.00011805,0.00000626,0.00000052,-0.00000258,0.00001222,-0.000001 91,0.00001151,0.00000055,0.00000093,0.00000445,-0.00000043,0.00000105, -0.00000329,0.00000536,-0.00000947,-0.00001596,0.00000264,0.00362149,- 0.00270164,-0.00151145,0.20229620,0.00063336,0.00011823,0.00038690,-0. 01197979,0.00662505,0.00665223,0.08964837,-0.10016126,-0.05355492,0.02 450519,-0.01638723,-0.01949137,-0.00080311,0.00094534,-0.00000548,-0.0 0018629,-0.00000417,-0.00012863,0.00002101,0.00001146,0.00000232,-0.00 012041,-0.00003075,-0.00005781,-0.00016233,-0.00024262,0.00118394,-0.0 0057351,0.00018345,-0.00012432,0.00219253,-0.00462686,0.00130306,-0.00 386938,0.00054056,0.00032015,0.00035295,-0.00118455,0.00015199,-0.0003 1762,0.00007155,-0.00014081,0.00002269,-0.00011866,0.00002281,-0.00006 509,0.00005022,-0.00002602,0.00007114,0.00018369,0.00000340,0.00001401 ,0.00007777,0.00000287,0.00002628,-0.00003037,0.00000497,-0.00000051,- 0.00002802,0.00000541,-0.00003050,-0.00012221,0.00000302,-0.00004306,0 .00002332,0.00001102,-0.00478758,0.00252396,0.00233720,-0.09218755,0.1 1096949,-0.00065796,0.00062794,0.00113528,-0.00852765,0.00438907,0.004 25508,0.09007370,-0.05161019,-0.11010856,-0.00617652,0.00057262,0.0025 0518,0.00053331,-0.00019934,-0.00066742,0.00011656,0.00018004,0.000075 89,-0.00001314,0.00001101,-0.00000196,0.00001751,-0.00009878,-0.000049 18,-0.00018098,0.00059739,-0.00006369,0.00000141,-0.00013170,0.0001794 7,0.00025680,-0.00034531,0.00083214,0.00018119,-0.00001156,0.00034790, 0.00004873,0.00000615,0.00004542,0.00002498,0.00000540,-0.00004350,-0. 00002333,-0.00003933,0.00000539,-0.00002869,0.00005188,-0.00000266,0.0 0004680,-0.00005131,-0.00006577,-0.00001409,0.00000639,0.00000550,0.00 000326,0.00000107,0.00000189,-0.00000447,-0.00000178,0.00000164,-0.000 00496,-0.00000192,-0.00000417,-0.00002969,-0.00000668,0.00001073,0.024 21721,-0.01502191,-0.01364188,-0.09887929,0.06155676,0.11439085,0.0048 5760,-0.00236149,-0.00374910,-0.18716007,0.07169280,0.10363399,-0.0237 5088,0.00966480,0.01505408,0.00034144,0.00281270,0.00075931,-0.0002293 2,-0.00033082,0.00016393,-0.00002046,-0.00016014,-0.00000846,0.0001222 6,-0.00023364,-0.00004416,0.00008866,-0.00041139,0.00023899,0.00008358 ,0.00003175,-0.00011700,0.00001910,-0.00004019,0.00011383,0.00065297,- 0.00111893,-0.00088404,-0.00027534,0.00016712,0.00001870,-0.00002131,- 0.00010050,-0.00000073,-0.00000057,0.00002453,-0.00001868,0.00001298,- 0.00001431,0.00000310,0.00003190,-0.00000976,0.00000249,-0.00009479,-0 .00008410,-0.00001613,0.00004109,-0.00001847,0.00001501,0.00000329,-0. 00000942,0.00000414,0.00000739,0.00000039,0.00000105,0.00000010,-0.000 00550,0.00000179,0.00002037,0.00000754,0.00001206,0.00105772,0.0004231 5,-0.00023253,-0.00469772,-0.00311241,-0.00203962,0.20680302,-0.005413 38,0.00211455,0.00382148,0.07191538,-0.09025273,-0.05229332,-0.0106638 3,0.00469112,0.00736884,-0.00057770,0.00100928,0.00086451,-0.00000555, -0.00011170,0.00000400,-0.00090284,0.00089439,0.00043550,0.00006135,0. 00011598,-0.00015435,0.00024032,0.00017390,-0.00000913,0.00010051,-0.0 0000920,-0.00009203,0.00001215,-0.00001769,0.00000575,0.00026382,0.000 37733,-0.00012838,0.00004904,-0.00016161,-0.00001907,-0.00002429,0.000 08459,-0.00001343,0.00001715,-0.00000786,0.00001456,0.00000230,0.00002 287,0.00000142,0.00000414,-0.00001433,0.00000856,-0.00001726,0.0000449 1,0.00001635,0.00000602,-0.00001007,-0.00001854,-0.00000612,0.00001247 ,-0.00000374,0.00000289,0.00000852,-0.00000426,0.00000731,0.00001313,- 0.00000071,0.00000334,-0.00000853,-0.00000327,0.00086564,0.00038105,0. 00015344,-0.00291387,-0.00021099,-0.00053831,-0.07761402,0.09229155,0. 02489500,-0.01316868,-0.02089397,0.10388927,-0.05190592,-0.12522114,-0 .00938966,0.00431424,0.00625057,0.00031193,0.00052974,0.00006780,-0.00 010171,0.00027089,-0.00001370,0.00069459,-0.00162400,0.00127736,-0.000 48621,-0.00007744,0.00033694,-0.00050286,0.00113344,0.00026385,-0.0001 8127,-0.00012706,-0.00001739,0.00008263,0.00004127,0.00004556,0.000287 08,0.00024720,0.00001126,-0.00011343,-0.00001402,-0.00003417,-0.000001 60,-0.00000122,0.00000620,-0.00000482,-0.00001179,0.00000093,-0.000007 32,-0.00000133,0.00000080,-0.00002409,0.00000402,0.00000332,0.00006856 ,0.00003541,0.00001046,-0.00001772,0.00001813,-0.00000388,0.00000121,0 .00000644,-0.00000052,-0.00000267,-0.00000307,-0.00000117,-0.00000238, -0.00000207,-0.00000121,-0.00000340,-0.00000038,-0.00000171,0.00041378 ,0.00053393,0.00072103,-0.00276817,-0.00135500,0.00025662,-0.11122863, 0.05816545,0.13919102,-0.00074946,0.00555740,0.00037216,-0.04913112,0. 00305717,0.00114843,-0.00223992,-0.03214889,0.00499577,-0.00524420,0.0 0156503,-0.00281051,0.00009405,0.00011505,-0.00014869,0.00023332,-0.00 011097,-0.00143055,0.00048872,0.00044142,-0.00021153,0.00016508,-0.000 51116,0.00004874,0.00002940,-0.00000609,0.00001345,0.00012739,-0.00003 256,0.00012233,-0.00069784,-0.00258543,-0.00036895,0.00090054,0.000226 30,-0.00025406,-0.00000244,-0.00009087,0.00002941,-0.00000376,0.000044 06,0.00000177,0.00001359,-0.00004831,0.00000118,0.00010249,-0.00001301 ,0.00002857,-0.00019579,-0.00037759,-0.00001193,0.00002771,0.00000451, -0.00001247,0.00001067,-0.00005049,0.00000414,0.00000219,-0.00001294,- 0.00000252,-0.00001346,-0.00002065,0.00000008,0.00000974,0.00003393,-0 .00000629,0.00102650,0.00064687,-0.00006905,0.00161043,0.00046116,0.00 071249,0.00018195,0.02487211,-0.00404820,0.05301105,0.00027758,-0.0050 4798,0.00020047,0.00222873,-0.30392523,0.03537000,-0.00028073,-0.01154 890,0.00138992,-0.00239833,0.00183147,-0.00140504,0.00032216,0.0004075 6,-0.00032950,0.00036474,0.00128379,0.00203570,-0.00012972,-0.00051675 ,0.00001103,-0.00005998,0.00028809,-0.00012833,-0.00002747,-0.00001532 ,0.00000314,0.00004366,-0.00003099,-0.00000525,-0.00062643,-0.00093157 ,0.00012242,0.00056391,0.00038403,-0.00010131,0.00000869,-0.00009091,0 .00002330,-0.00000296,0.00002443,-0.00000637,-0.00000834,-0.00005080,0 .00000009,0.00004351,0.00003100,0.00000434,-0.00006281,-0.00025824,-0. 00004944,-0.00002013,0.00002761,0.00001193,0.00001307,-0.00003619,0.00 000869,-0.00000396,-0.00002167,0.00000136,-0.00001931,-0.00002392,0.00 000022,0.00000456,0.00002842,0.00000388,-0.00003218,0.00017295,-0.0004 3683,-0.00008003,0.00086430,0.00037060,0.00060085,-0.01215973,0.001268 67,-0.00078904,0.32841527,0.00000980,0.03435345,-0.00421543,0.00143000 ,0.03424806,-0.05397613,-0.00038414,-0.01138204,0.00176006,-0.00217746 ,0.00051661,-0.00086158,-0.00014700,-0.00049791,0.00001674,-0.00126261 ,-0.00075633,-0.00699450,0.00008883,0.00226502,-0.00038904,-0.00023605 ,-0.00003084,0.00011732,0.00006599,0.00001964,-0.00000013,0.00013627,- 0.00001595,0.00012575,-0.00050556,-0.00067196,0.00022765,0.00052928,0. 00014392,-0.00015489,-0.00001171,-0.00003076,0.00003003,-0.00000500,0. 00001880,0.00000244,0.00001114,-0.00002796,0.00000031,0.00003754,-0.00 001867,0.00002519,-0.00006006,-0.00015917,0.00002207,0.00000686,0.0000 2250,-0.00002924,0.00000675,-0.00002742,-0.00000203,-0.00000076,-0.000 00791,-0.00000235,-0.00000634,-0.00000956,-0.00000130,0.00000650,0.000 01943,-0.00000676,0.00055687,-0.00009795,0.00015410,0.00036959,0.00064 627,0.00026495,-0.00044732,-0.01859616,0.00275518,0.00161035,-0.038983 39,0.05853235,-0.17264418,0.07711423,0.09562605,0.00315669,-0.00297438 ,-0.00300032,0.00103493,-0.00025395,-0.00035732,0.00004869,-0.00014460 ,-0.00022336,0.00094148,-0.00039143,-0.00033744,-0.00002162,-0.0003112 0,-0.00112196,0.00011991,0.00043043,-0.00032975,0.00134126,-0.00037087 ,-0.00051288,0.00044088,0.00021588,0.00021515,0.00016019,0.00006172,-0 .00001926,-0.00003457,0.00012344,0.00009563,-0.00003794,-0.00014827,0. 00000527,-0.00000172,0.00003648,-0.00000073,0.00000138,-0.00000805,0.0 0000295,0.00000493,0.00001478,-0.00000143,0.00000154,-0.00001475,-0.00 000200,-0.00001345,0.00004720,0.00000320,0.00000901,-0.00001147,-0.000 00525,-0.00000424,0.00000366,-0.00000249,0.00000164,0.00000808,0.00000 102,0.00000770,0.00000824,0.00000036,-0.00000020,-0.00000685,-0.000000 66,0.00017549,0.00003213,0.00008705,0.00034630,0.00025765,0.00018576,0 .00110559,-0.00026738,-0.00141174,0.00024071,-0.00036410,0.00057793,0. 18425375,0.07672560,-0.09998024,-0.06368610,-0.00605060,0.00352908,0.0 0511916,0.00014020,-0.00009948,-0.00040466,-0.00013211,-0.00037795,0.0 0008022,0.00136548,0.00161483,-0.00037512,0.02489398,-0.01780233,-0.01 889944,-0.00007718,0.00144388,0.00031158,-0.00078777,-0.00674492,0.001 18414,-0.00116842,-0.00000947,0.00018952,-0.00014010,0.00030293,0.0004 4695,0.00009702,0.00016659,-0.00002748,-0.00000652,-0.00005897,0.00003 053,-0.00000072,0.00002615,0.00000228,-0.00000374,-0.00001897,0.000002 19,-0.00001228,0.00000433,-0.00000053,-0.00003448,0.00001741,-0.000005 99,0.00010336,0.00004796,-0.00002441,-0.00004541,0.00000449,0.00006115 ,-0.00000063,0.00001264,0.00000401,-0.00000569,-0.00000472,0.00000024, -0.00000492,-0.00000129,-0.00000097,-0.00001371,-0.00000230,-0.0000040 9,-0.00017680,-0.00005291,-0.00000303,-0.00012147,0.00004020,-0.000245 30,0.00048669,0.00063190,0.00208507,-0.00048949,0.00059701,-0.00041651 ,-0.08668126,0.11103057,0.09530712,-0.06377219,-0.12617308,0.02408452, -0.01474496,-0.02101185,0.00156214,-0.00035900,0.00147438,-0.00016406, 0.00014517,-0.00031240,0.00015216,-0.00026717,-0.00011118,-0.00473204, 0.00335780,0.00348757,-0.00040862,-0.00046528,0.00069440,0.00013145,0. 00178577,0.00086763,-0.00019035,-0.00028905,0.00000135,-0.00020510,-0. 00001867,-0.00000406,-0.00009256,-0.00003647,0.00011870,0.00010635,0.0 0003682,-0.00002547,-0.00000622,0.00000141,0.00000203,-0.00000101,0.00 000274,0.00000347,0.00000096,-0.00000397,-0.00000055,-0.00000134,-0.00 000142,0.00000630,0.00001674,-0.00001378,0.00003081,-0.00000349,0.0000 0534,-0.00002677,-0.00000011,-0.00000107,-0.00000150,-0.00000121,-0.00 000111,-0.00000173,-0.00000179,-0.00000133,-0.00000066,-0.00000353,0.0 0000099,-0.00000603,-0.00018802,0.00042363,0.00035878,-0.00126157,0.00 004250,0.00010808,-0.00177880,0.00159803,-0.00627968,-0.00001017,0.000 31435,0.00136343,-0.10612729,0.06722406,0.13983603,-0.25548217,-0.0812 2562,-0.06425491,-0.00376770,-0.00090774,-0.00034544,0.00131224,0.0008 4432,-0.00146691,0.00021626,0.00046009,0.00025676,0.00135683,-0.000459 66,0.00045092,0.00009170,0.00080666,0.00058442,0.00006776,-0.00040550, 0.00039306,0.00080534,-0.00042295,-0.00005668,0.00039155,0.00018468,-0 .00004818,-0.00005031,0.00002541,-0.00024962,-0.00007443,-0.00025297,- 0.00003016,0.00000225,0.00016745,0.00001064,0.00001384,-0.00006120,-0. 00000268,0.00000570,0.00000944,-0.00000764,-0.00001302,-0.00002930,0.0 0000355,0.00000018,0.00004275,-0.00001276,-0.00000818,-0.00008370,-0.0 0004364,-0.00001479,0.00001164,0.00001733,0.00000988,-0.00001424,0.000 00300,-0.00000184,-0.00001283,0.00000169,-0.00000980,-0.00001141,0.000 00004,0.00000587,0.00001105,0.00000749,-0.00024722,-0.00041012,-0.0000 7681,0.00047508,0.00003281,0.00016067,0.00081943,-0.00001721,-0.000348 19,0.00000250,0.00043407,-0.00019970,-0.02063415,-0.00785901,-0.006184 17,0.27472720,-0.08048979,-0.08105817,-0.02653996,0.00776639,0.0025828 7,0.00155904,0.00014444,0.00012323,0.00184729,0.00048791,-0.00053688,0 .00140787,0.00160765,-0.00666037,0.00140643,-0.03096953,-0.01206477,-0 .00972150,0.00017697,0.00120111,0.00039012,0.00042120,0.00135038,-0.00 057112,0.00011312,0.00022964,0.00025741,-0.00190112,-0.00065105,-0.000 78187,-0.00006829,0.00016939,-0.00049689,0.00002685,0.00017194,0.00000 462,0.00005482,-0.00002011,-0.00003369,0.00001505,0.00000429,-0.000001 95,-0.00002353,-0.00001892,0.00000327,0.00000910,0.00006577,-0.0000224 0,-0.00006681,-0.00006374,-0.00006721,-0.00001591,0.00000841,0.0000256 9,0.00000915,-0.00001665,0.00000443,-0.00000180,-0.00001181,0.00000240 ,-0.00000878,-0.00001020,0.00000127,0.00000296,0.00000688,0.00001288,0 .00037880,0.00043268,0.00031429,-0.00038183,-0.00008091,-0.00007290,-0 .00028721,0.00009692,-0.00036191,0.00026246,0.00030227,-0.00052321,0.0 1359464,0.00568357,0.00503687,0.08914309,0.08876424,-0.06358702,-0.026 48630,-0.06942129,-0.03042767,-0.01208233,-0.00939966,0.00077969,0.002 03529,-0.00652973,0.00028390,0.00139223,-0.00037073,-0.00007971,0.0014 7441,0.00030181,0.00602123,0.00148934,0.00125850,0.00033627,-0.0004068 5,0.00020373,-0.00029128,-0.00028219,0.00008531,-0.00041801,-0.0001219 6,-0.00003089,0.00029193,0.00029943,0.00040569,-0.00009649,-0.00069722 ,0.00014937,0.00008516,0.00025500,0.00000488,-0.00003046,-0.00010108,0 .00001533,-0.00000994,0.00003126,-0.00000666,0.00001442,-0.00003243,0. 00000273,0.00001787,-0.00000777,0.00000271,-0.00002285,-0.00011321,0.0 0001990,0.00000626,0.00001079,-0.00001263,0.00000595,-0.00001858,0.000 00061,0.00000135,-0.00000626,-0.00000043,-0.00000543,-0.00001042,-0.00 000045,0.00001061,0.00001336,-0.00000273,-0.00183516,-0.00087752,-0.00 047527,0.00001917,0.00024753,0.00022676,0.00054274,-0.00058317,0.00126 963,0.00029604,0.00030536,0.00123583,0.01665350,0.00735255,0.00560200, 0.07143793,0.02692072,0.07546568\\-0.00001112,-0.00000018,0.00000210,- 0.00000119,-0.00000864,-0.00000718,-0.00000486,0.00000784,0.00000325,0 .00000830,-0.00000276,0.00001062,-0.00000994,-0.00000012,-0.00000970,0 .00001591,0.00000352,-0.00000122,0.00000138,0.00000208,-0.00000201,-0. 00000061,-0.00000322,-0.00000337,0.00000534,0.00000245,0.00000394,0.00 000422,0.00000202,0.00000349,0.00000223,-0.00000105,-0.00000277,0.0000 2167,0.00000525,0.00000049,-0.00001816,-0.00002971,0.00000397,-0.00000 949,0.00002362,0.00000251,0.00002448,-0.00000200,-0.00000084,-0.000013 47,-0.00002277,0.00000213,-0.00000967,0.00002480,0.00000058,0.00000225 ,-0.00000091,-0.00000262,0.00000054,0.00000302,-0.00000190,-0.00000213 ,-0.00000065,0.00000467,-0.00000056,-0.00000419,0.00000377,0.00000181, -0.00000042,0.00000187,-0.00000073,0.00000096,-0.00000196,-0.00000188, -0.00000104,0.00000062,0.00000113,-0.00000005,-0.00000583,-0.00000235, -0.00000179,0.00000032,-0.00000111,0.00000432,0.00000241,-0.00000200,- 0.00000038,-0.00000734\\\@ The archive entry for this job was punched. SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA Job cpu time: 0 days 0 hours 19 minutes 44.1 seconds. Elapsed time: 0 days 0 hours 19 minutes 48.8 seconds. File lengths (MBytes): RWF= 167 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 13 07:52:55 2024.