Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/300795/Gau-32611.inp" -scrdir="/scratch/webmo-13362/300795/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 32612. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 11-Oct-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=2,16=1,25=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; 1/14=-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=2,16=1,25=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; 1/14=-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; ---------------- C13H13N3 chantix ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 1 B6 2 A5 3 D4 0 C 7 B7 1 A6 2 D5 0 H 8 B8 7 A7 1 D6 0 H 8 B9 7 A8 1 D7 0 H 7 B10 1 A9 2 D8 0 C 6 B11 7 A10 1 D9 0 C 12 B12 6 A11 7 D10 0 C 13 B13 12 A12 6 D11 0 C 14 B14 13 A13 12 D12 0 H 15 B15 14 A14 13 D13 0 N 14 B16 13 A15 12 D14 0 C 17 B17 14 A16 13 D15 0 C 18 B18 17 A17 14 D16 0 N 13 B19 12 A18 6 D17 0 H 19 B20 20 A19 13 D18 0 H 18 B21 19 A20 20 D19 0 H 12 B22 6 A21 7 D20 0 H 4 B23 5 A22 6 D21 0 H 3 B24 4 A23 5 D22 0 H 3 B25 4 A24 5 D23 0 H 2 B26 1 A25 7 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.45256 B2 1.45256 B3 1.53922 B4 1.50884 B5 1.33775 B6 1.53922 B7 1.54334 B8 1.11744 B9 1.11535 B10 1.11656 B11 1.33797 B12 1.34638 B13 1.35411 B14 1.34638 B15 1.10317 B16 1.26915 B17 1.26545 B18 1.34216 B19 1.26915 B20 1.10382 B21 1.10382 B22 1.10317 B23 1.11656 B24 1.11552 B25 1.1152 B26 1.02016 B27 1.11552 B28 1.1152 A1 114.1452 A2 112.32661 A3 109.31488 A4 109.84642 A5 112.32661 A6 107.56268 A7 110.72182 A8 113.75027 A9 113.25804 A10 129.07261 A11 118.46503 A12 120.45723 A13 120.45723 A14 121.8248 A15 119.94521 A16 119.20036 A17 120.35462 A18 119.59727 A19 118.02439 A20 121.62098 A21 119.70984 A22 113.81373 A23 109.72098 A24 110.19349 A25 109.24198 A26 108.08578 A27 109.16781 D1 -46.89326 D2 -46.0511 D3 84.3402 D4 46.89326 D5 -60.72165 D6 -172.9018 D7 -51.17709 D8 174.09964 D9 94.98876 D10 -179.39499 D11 0.13111 D12 0. D13 179.65703 D14 179.79995 D15 -8.07968 D16 8.11351 D17 179.93176 D18 171.85112 D19 179.96334 D20 0.39776 D21 -147.92224 D22 74.19542 D23 -168.005 D24 -60. D25 168.08223 D26 -75.6422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4526 estimate D2E/DX2 ! ! R2 R(1,7) 1.5392 estimate D2E/DX2 ! ! R3 R(1,28) 1.1155 estimate D2E/DX2 ! ! R4 R(1,29) 1.1152 estimate D2E/DX2 ! ! R5 R(2,3) 1.4526 estimate D2E/DX2 ! ! R6 R(2,27) 1.0202 estimate D2E/DX2 ! ! R7 R(3,4) 1.5392 estimate D2E/DX2 ! ! R8 R(3,25) 1.1155 estimate D2E/DX2 ! ! R9 R(3,26) 1.1152 estimate D2E/DX2 ! ! R10 R(4,5) 1.5088 estimate D2E/DX2 ! ! R11 R(4,8) 1.5433 estimate D2E/DX2 ! ! R12 R(4,24) 1.1166 estimate D2E/DX2 ! ! R13 R(5,6) 1.3377 estimate D2E/DX2 ! ! R14 R(5,15) 1.338 estimate D2E/DX2 ! ! R15 R(6,7) 1.5088 estimate D2E/DX2 ! ! R16 R(6,12) 1.338 estimate D2E/DX2 ! ! R17 R(7,8) 1.5433 estimate D2E/DX2 ! ! R18 R(7,11) 1.1166 estimate D2E/DX2 ! ! R19 R(8,9) 1.1174 estimate D2E/DX2 ! ! R20 R(8,10) 1.1153 estimate D2E/DX2 ! ! R21 R(12,13) 1.3464 estimate D2E/DX2 ! ! R22 R(12,23) 1.1032 estimate D2E/DX2 ! ! R23 R(13,14) 1.3541 estimate D2E/DX2 ! ! R24 R(13,20) 1.2691 estimate D2E/DX2 ! ! R25 R(14,15) 1.3464 estimate D2E/DX2 ! ! R26 R(14,17) 1.2691 estimate D2E/DX2 ! ! R27 R(15,16) 1.1032 estimate D2E/DX2 ! ! R28 R(17,18) 1.2654 estimate D2E/DX2 ! ! R29 R(18,19) 1.3422 estimate D2E/DX2 ! ! R30 R(18,22) 1.1038 estimate D2E/DX2 ! ! R31 R(19,20) 1.2654 estimate D2E/DX2 ! ! R32 R(19,21) 1.1038 estimate D2E/DX2 ! ! A1 A(2,1,7) 112.3266 estimate D2E/DX2 ! ! A2 A(2,1,28) 108.0858 estimate D2E/DX2 ! ! A3 A(2,1,29) 109.1678 estimate D2E/DX2 ! ! A4 A(7,1,28) 109.721 estimate D2E/DX2 ! ! A5 A(7,1,29) 110.1935 estimate D2E/DX2 ! ! A6 A(28,1,29) 107.191 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.1452 estimate D2E/DX2 ! ! A8 A(1,2,27) 109.242 estimate D2E/DX2 ! ! A9 A(3,2,27) 96.6352 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.3266 estimate D2E/DX2 ! ! A11 A(2,3,25) 108.0858 estimate D2E/DX2 ! ! A12 A(2,3,26) 109.1678 estimate D2E/DX2 ! ! A13 A(4,3,25) 109.721 estimate D2E/DX2 ! ! A14 A(4,3,26) 110.1935 estimate D2E/DX2 ! ! A15 A(25,3,26) 107.191 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.3149 estimate D2E/DX2 ! ! A17 A(3,4,8) 107.5627 estimate D2E/DX2 ! ! A18 A(3,4,24) 113.258 estimate D2E/DX2 ! ! A19 A(5,4,8) 99.1972 estimate D2E/DX2 ! ! A20 A(5,4,24) 113.8137 estimate D2E/DX2 ! ! A21 A(8,4,24) 112.6739 estimate D2E/DX2 ! ! A22 A(4,5,6) 109.8464 estimate D2E/DX2 ! ! A23 A(4,5,15) 129.0726 estimate D2E/DX2 ! ! A24 A(6,5,15) 121.0776 estimate D2E/DX2 ! ! A25 A(5,6,7) 109.8464 estimate D2E/DX2 ! ! A26 A(5,6,12) 121.0776 estimate D2E/DX2 ! ! A27 A(7,6,12) 129.0726 estimate D2E/DX2 ! ! A28 A(1,7,6) 109.3149 estimate D2E/DX2 ! ! A29 A(1,7,8) 107.5627 estimate D2E/DX2 ! ! A30 A(1,7,11) 113.258 estimate D2E/DX2 ! ! A31 A(6,7,8) 99.1972 estimate D2E/DX2 ! ! A32 A(6,7,11) 113.8137 estimate D2E/DX2 ! ! A33 A(8,7,11) 112.6739 estimate D2E/DX2 ! ! A34 A(4,8,7) 99.8681 estimate D2E/DX2 ! ! A35 A(4,8,9) 110.7218 estimate D2E/DX2 ! ! A36 A(4,8,10) 113.7503 estimate D2E/DX2 ! ! A37 A(7,8,9) 110.7218 estimate D2E/DX2 ! ! A38 A(7,8,10) 113.7503 estimate D2E/DX2 ! ! A39 A(9,8,10) 107.9185 estimate D2E/DX2 ! ! A40 A(6,12,13) 118.465 estimate D2E/DX2 ! ! A41 A(6,12,23) 119.7098 estimate D2E/DX2 ! ! A42 A(13,12,23) 121.8248 estimate D2E/DX2 ! ! A43 A(12,13,14) 120.4572 estimate D2E/DX2 ! ! A44 A(12,13,20) 119.5973 estimate D2E/DX2 ! ! A45 A(14,13,20) 119.9452 estimate D2E/DX2 ! ! A46 A(13,14,15) 120.4572 estimate D2E/DX2 ! ! A47 A(13,14,17) 119.9452 estimate D2E/DX2 ! ! A48 A(15,14,17) 119.5973 estimate D2E/DX2 ! ! A49 A(5,15,14) 118.465 estimate D2E/DX2 ! ! A50 A(5,15,16) 119.7098 estimate D2E/DX2 ! ! A51 A(14,15,16) 121.8248 estimate D2E/DX2 ! ! A52 A(14,17,18) 119.2004 estimate D2E/DX2 ! ! A53 A(17,18,19) 120.3546 estimate D2E/DX2 ! ! A54 A(17,18,22) 118.0244 estimate D2E/DX2 ! ! A55 A(19,18,22) 121.621 estimate D2E/DX2 ! ! A56 A(18,19,20) 120.3546 estimate D2E/DX2 ! ! A57 A(18,19,21) 121.621 estimate D2E/DX2 ! ! A58 A(20,19,21) 118.0244 estimate D2E/DX2 ! ! A59 A(13,20,19) 119.2004 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 46.8933 estimate D2E/DX2 ! ! D2 D(7,1,2,27) -60.0 estimate D2E/DX2 ! ! D3 D(28,1,2,3) 168.0822 estimate D2E/DX2 ! ! D4 D(28,1,2,27) 61.189 estimate D2E/DX2 ! ! D5 D(29,1,2,3) -75.6422 estimate D2E/DX2 ! ! D6 D(29,1,2,27) 177.4645 estimate D2E/DX2 ! ! D7 D(2,1,7,6) 46.0511 estimate D2E/DX2 ! ! D8 D(2,1,7,8) -60.7216 estimate D2E/DX2 ! ! D9 D(2,1,7,11) 174.0996 estimate D2E/DX2 ! ! D10 D(28,1,7,6) -74.1954 estimate D2E/DX2 ! ! D11 D(28,1,7,8) 179.0318 estimate D2E/DX2 ! ! D12 D(28,1,7,11) 53.8531 estimate D2E/DX2 ! ! D13 D(29,1,7,6) 168.005 estimate D2E/DX2 ! ! D14 D(29,1,7,8) 61.2323 estimate D2E/DX2 ! ! D15 D(29,1,7,11) -63.9465 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -46.8933 estimate D2E/DX2 ! ! D17 D(1,2,3,25) -168.0822 estimate D2E/DX2 ! ! D18 D(1,2,3,26) 75.6422 estimate D2E/DX2 ! ! D19 D(27,2,3,4) 67.6724 estimate D2E/DX2 ! ! D20 D(27,2,3,25) -53.5166 estimate D2E/DX2 ! ! D21 D(27,2,3,26) -169.7921 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -46.0511 estimate D2E/DX2 ! ! D23 D(2,3,4,8) 60.7216 estimate D2E/DX2 ! ! D24 D(2,3,4,24) -174.0996 estimate D2E/DX2 ! ! D25 D(25,3,4,5) 74.1954 estimate D2E/DX2 ! ! D26 D(25,3,4,8) -179.0318 estimate D2E/DX2 ! ! D27 D(25,3,4,24) -53.8531 estimate D2E/DX2 ! ! D28 D(26,3,4,5) -168.005 estimate D2E/DX2 ! ! D29 D(26,3,4,8) -61.2323 estimate D2E/DX2 ! ! D30 D(26,3,4,24) 63.9465 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 84.3402 estimate D2E/DX2 ! ! D32 D(3,4,5,15) -94.9888 estimate D2E/DX2 ! ! D33 D(8,4,5,6) -28.0343 estimate D2E/DX2 ! ! D34 D(8,4,5,15) 152.6367 estimate D2E/DX2 ! ! D35 D(24,4,5,6) -147.9222 estimate D2E/DX2 ! ! D36 D(24,4,5,15) 32.7488 estimate D2E/DX2 ! ! D37 D(3,4,8,7) -70.3678 estimate D2E/DX2 ! ! D38 D(3,4,8,9) 172.9018 estimate D2E/DX2 ! ! D39 D(3,4,8,10) 51.1771 estimate D2E/DX2 ! ! D40 D(5,4,8,7) 43.379 estimate D2E/DX2 ! ! D41 D(5,4,8,9) -73.3514 estimate D2E/DX2 ! ! D42 D(5,4,8,10) 164.9239 estimate D2E/DX2 ! ! D43 D(24,4,8,7) 164.1045 estimate D2E/DX2 ! ! D44 D(24,4,8,9) 47.3741 estimate D2E/DX2 ! ! D45 D(24,4,8,10) -74.3506 estimate D2E/DX2 ! ! D46 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D47 D(4,5,6,12) -179.3917 estimate D2E/DX2 ! ! D48 D(15,5,6,7) 179.3917 estimate D2E/DX2 ! ! D49 D(15,5,6,12) 0.0 estimate D2E/DX2 ! ! D50 D(4,5,15,14) 179.395 estimate D2E/DX2 ! ! D51 D(4,5,15,16) -0.3978 estimate D2E/DX2 ! ! D52 D(6,5,15,14) 0.132 estimate D2E/DX2 ! ! D53 D(6,5,15,16) -179.6608 estimate D2E/DX2 ! ! D54 D(5,6,7,1) -84.3402 estimate D2E/DX2 ! ! D55 D(5,6,7,8) 28.0343 estimate D2E/DX2 ! ! D56 D(5,6,7,11) 147.9222 estimate D2E/DX2 ! ! D57 D(12,6,7,1) 94.9888 estimate D2E/DX2 ! ! D58 D(12,6,7,8) -152.6367 estimate D2E/DX2 ! ! D59 D(12,6,7,11) -32.7488 estimate D2E/DX2 ! ! D60 D(5,6,12,13) -0.132 estimate D2E/DX2 ! ! D61 D(5,6,12,23) 179.6608 estimate D2E/DX2 ! ! D62 D(7,6,12,13) -179.395 estimate D2E/DX2 ! ! D63 D(7,6,12,23) 0.3978 estimate D2E/DX2 ! ! D64 D(1,7,8,4) 70.3678 estimate D2E/DX2 ! ! D65 D(1,7,8,9) -172.9018 estimate D2E/DX2 ! ! D66 D(1,7,8,10) -51.1771 estimate D2E/DX2 ! ! D67 D(6,7,8,4) -43.379 estimate D2E/DX2 ! ! D68 D(6,7,8,9) 73.3514 estimate D2E/DX2 ! ! D69 D(6,7,8,10) -164.9239 estimate D2E/DX2 ! ! D70 D(11,7,8,4) -164.1045 estimate D2E/DX2 ! ! D71 D(11,7,8,9) -47.3741 estimate D2E/DX2 ! ! D72 D(11,7,8,10) 74.3506 estimate D2E/DX2 ! ! D73 D(6,12,13,14) 0.1311 estimate D2E/DX2 ! ! D74 D(6,12,13,20) 179.9318 estimate D2E/DX2 ! ! D75 D(23,12,13,14) -179.657 estimate D2E/DX2 ! ! D76 D(23,12,13,20) 0.1436 estimate D2E/DX2 ! ! D77 D(12,13,14,15) 0.0 estimate D2E/DX2 ! ! D78 D(12,13,14,17) 179.7999 estimate D2E/DX2 ! ! D79 D(20,13,14,15) -179.7999 estimate D2E/DX2 ! ! D80 D(20,13,14,17) 0.0 estimate D2E/DX2 ! ! D81 D(12,13,20,19) -171.722 estimate D2E/DX2 ! ! D82 D(14,13,20,19) 8.0797 estimate D2E/DX2 ! ! D83 D(13,14,15,5) -0.1311 estimate D2E/DX2 ! ! D84 D(13,14,15,16) 179.657 estimate D2E/DX2 ! ! D85 D(17,14,15,5) -179.9318 estimate D2E/DX2 ! ! D86 D(17,14,15,16) -0.1436 estimate D2E/DX2 ! ! D87 D(13,14,17,18) -8.0797 estimate D2E/DX2 ! ! D88 D(15,14,17,18) 171.722 estimate D2E/DX2 ! ! D89 D(14,17,18,19) 8.1135 estimate D2E/DX2 ! ! D90 D(14,17,18,22) -171.8511 estimate D2E/DX2 ! ! D91 D(17,18,19,20) 0.0 estimate D2E/DX2 ! ! D92 D(17,18,19,21) -179.9633 estimate D2E/DX2 ! ! D93 D(22,18,19,20) 179.9633 estimate D2E/DX2 ! ! D94 D(22,18,19,21) 0.0 estimate D2E/DX2 ! ! D95 D(18,19,20,13) -8.1135 estimate D2E/DX2 ! ! D96 D(21,19,20,13) 171.8511 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 174 maximum allowed number of steps= 174. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.452560 3 6 0 1.325478 0.000000 2.046730 4 6 0 2.257052 -1.039515 1.398049 5 6 0 1.523720 -2.351190 1.262673 6 6 0 0.796553 -2.351190 0.139821 7 6 0 0.972990 -1.039515 -0.584729 8 6 0 2.391192 -0.676555 -0.095995 9 1 0 3.157411 -1.321045 -0.592204 10 1 0 2.669652 0.388313 -0.276327 11 1 0 0.909814 -1.126336 -1.696114 12 6 0 0.044424 -3.405573 -0.195931 13 6 0 0.035981 -4.474516 0.622626 14 6 0 0.772042 -4.474516 1.759212 15 6 0 1.522439 -3.405573 2.086339 16 1 0 2.126188 -3.379130 3.009249 17 7 0 0.753924 -5.485892 2.525713 18 6 0 -0.069813 -6.418972 2.297288 19 6 0 -0.799381 -6.418972 1.170729 20 7 0 -0.670872 -5.485892 0.325621 21 1 0 -1.524231 -7.221831 0.950656 22 1 0 -0.165494 -7.221831 3.048743 23 1 0 -0.550779 -3.379130 -1.124376 24 1 0 3.245362 -1.126336 1.910309 25 1 0 1.217074 -0.218981 3.135157 26 1 0 1.766453 1.020475 1.958149 27 1 0 -0.279888 -0.921610 1.788764 28 1 0 -1.037545 -0.218981 -0.346302 29 1 0 0.261212 1.020475 -0.366161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452560 0.000000 3 C 2.438441 1.452560 0.000000 4 C 2.851213 2.485527 1.539223 0.000000 5 C 3.073135 2.808180 2.486391 1.508839 0.000000 6 C 2.486391 2.808180 3.073135 2.331671 1.337748 7 C 1.539223 2.485527 2.851213 2.362250 2.331671 8 C 2.486914 2.928062 2.486914 1.543340 2.324411 9 H 3.473487 3.986911 3.473487 2.202501 2.677819 10 H 2.711860 3.204197 2.711860 2.238853 3.344631 11 H 2.230066 3.465622 3.930685 3.375860 3.260608 12 C 3.411494 3.783837 4.274173 3.610364 2.329714 13 C 4.517771 4.550976 4.869514 4.163373 2.670495 14 C 4.869514 4.550976 4.517771 3.759645 2.306531 15 C 4.274173 3.783837 3.411494 2.571309 1.337965 16 H 4.999477 4.285146 3.603623 2.843746 2.114275 17 N 6.086266 5.640485 5.536344 4.827141 3.466153 18 C 6.818036 6.474692 6.573646 5.929713 4.489614 19 C 6.573646 6.474692 6.818036 6.191286 4.685308 20 N 5.536344 5.640485 6.086266 5.430756 3.939627 21 H 7.441900 7.397975 7.840731 7.260806 5.754173 22 H 7.840731 7.397975 7.441900 6.842116 5.455881 23 H 3.603623 4.285146 4.999477 4.440759 3.325389 24 H 3.930685 3.465622 2.230066 1.116559 2.209921 25 H 3.370227 2.088146 1.115517 2.184576 2.854215 26 H 2.827733 2.101748 1.115201 2.190423 3.451192 27 H 2.031595 1.020165 1.868987 2.569557 2.360820 28 H 1.115517 2.088146 3.370227 3.817120 3.700702 29 H 1.115201 2.101748 2.827733 3.367398 3.951600 6 7 8 9 10 6 C 0.000000 7 C 1.508839 0.000000 8 C 2.324411 1.543340 0.000000 9 H 2.677819 2.202501 1.117444 0.000000 10 H 3.344631 2.238853 1.115349 1.805434 0.000000 11 H 2.209921 1.116559 2.226469 2.511617 2.721577 12 C 1.337965 2.571309 3.600673 3.767357 4.614310 13 C 2.306531 3.759645 4.526361 4.600383 5.602807 14 C 2.670495 4.163373 4.526361 4.600383 5.602807 15 C 2.329714 3.610364 3.600673 3.767357 4.614310 16 H 3.325389 4.440759 4.125128 4.274295 5.028319 17 N 3.939627 5.430756 5.716968 5.730978 6.784374 18 C 4.685308 6.191286 6.690269 6.689768 7.776072 19 C 4.489614 5.929713 6.690269 6.689768 7.776072 20 N 3.466153 4.827141 5.716968 5.730978 6.784374 21 H 5.455881 6.842116 7.698484 7.688789 8.775445 22 H 5.754173 7.260806 7.698484 7.688789 8.775445 23 H 2.114275 2.843746 4.125128 4.274295 5.028319 24 H 3.260608 3.375860 2.226469 2.511617 2.721577 25 H 3.700702 3.817120 3.468180 4.344269 3.757261 26 H 3.951600 3.367398 2.736734 3.731190 2.491642 27 H 2.433400 2.686461 3.278267 4.200426 3.831486 28 H 2.854215 2.184576 3.468180 4.344269 3.757261 29 H 3.451192 2.190423 2.736734 3.731190 2.491642 11 12 13 14 15 11 H 0.000000 12 C 2.862581 0.000000 13 C 4.165387 1.346383 0.000000 14 C 4.813374 2.344068 1.354110 0.000000 15 C 4.458383 2.719060 2.344068 1.346383 0.000000 16 H 5.356779 3.821992 3.356308 2.143868 1.103166 17 N 6.070737 3.498352 2.271578 1.269147 2.260839 18 C 6.702158 3.912770 2.568383 2.186128 3.414724 19 C 6.257167 3.414724 2.186128 2.568383 3.912770 20 N 5.058825 2.260839 1.269147 2.271578 3.498352 21 H 7.077078 4.282425 3.176414 3.670746 5.013562 22 H 7.799039 5.013562 3.670746 3.176414 4.282425 23 H 2.745050 1.103166 2.143868 3.356308 3.821992 24 H 4.296634 4.458383 4.813374 4.165387 2.862581 25 H 4.925330 4.756640 5.081080 4.494536 3.368625 26 H 4.323917 5.214915 5.913804 5.587786 4.434622 27 H 3.688045 3.195976 3.752705 3.705479 3.083343 28 H 2.537222 3.368625 4.494536 5.081080 4.756640 29 H 2.607346 4.434622 5.587786 5.913804 5.214915 16 17 18 19 20 16 H 0.000000 17 N 2.560343 0.000000 18 C 3.817060 1.265449 0.000000 19 C 4.602146 2.262605 1.342164 0.000000 20 N 4.411785 2.621154 2.262605 1.265449 0.000000 21 H 5.685922 3.268682 2.138535 1.103821 2.032824 22 H 4.474340 2.032824 1.103821 2.138535 3.268682 23 H 4.924734 4.411785 4.602146 3.817060 2.560343 24 H 2.745050 5.058825 6.257167 6.702158 6.070737 25 H 3.290727 5.322244 6.387331 6.809182 6.260845 26 H 4.537702 6.609096 7.670219 7.908786 7.137122 27 H 3.649410 4.737566 5.524827 5.556332 4.808983 28 H 5.590659 6.260845 6.809182 6.387331 5.322244 29 H 5.850474 7.137122 7.908786 7.670219 6.609096 21 22 23 24 25 21 H 0.000000 22 H 2.499627 0.000000 23 H 4.474340 5.685922 0.000000 24 H 7.799039 7.077078 5.356779 0.000000 25 H 7.831137 7.138548 5.590659 2.537222 0.000000 26 H 8.931923 8.535656 5.850474 2.607346 1.795387 27 H 6.476388 6.425995 3.820886 3.533281 2.132454 28 H 7.138548 7.831137 3.290727 4.925330 4.147754 29 H 8.535656 8.931923 4.537702 4.323917 3.835251 26 27 28 29 26 H 0.000000 27 H 2.826287 0.000000 28 H 3.835251 2.371969 0.000000 29 H 2.769145 2.950963 1.795387 0.000000 Stoichiometry C13H13N3 Framework group C1[X(C13H13N3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.710848 1.218841 0.811779 2 7 0 2.493543 -0.002834 1.566907 3 6 0 2.711746 -1.219588 0.804132 4 6 0 2.025419 -1.177427 -0.572961 5 6 0 0.614963 -0.666197 -0.412173 6 6 0 0.614470 0.671544 -0.407978 7 6 0 2.024549 1.184811 -0.565553 8 6 0 2.628891 0.006388 -1.358010 9 1 0 2.261149 0.009562 -2.413206 10 1 0 3.743955 0.006878 -1.383220 11 1 0 2.092722 2.153760 -1.116184 12 6 0 -0.523050 1.361337 -0.265203 13 6 0 -1.674952 0.678003 -0.127640 14 6 0 -1.674453 -0.676100 -0.131886 15 6 0 -0.522048 -1.357709 -0.273730 16 1 0 -0.494821 -2.460539 -0.274788 17 7 0 -2.765474 -1.310448 0.002314 18 6 0 -3.819043 -0.672247 0.292234 19 6 0 -3.819537 0.669910 0.296443 20 7 0 -2.766440 1.310693 0.010534 21 1 0 -4.726273 1.247526 0.546667 22 1 0 -4.725352 -1.252089 0.538828 23 1 0 -0.496635 2.464171 -0.259345 24 1 0 2.094305 -2.142853 -1.129658 25 1 0 2.313312 -2.076256 1.397216 26 1 0 3.808064 -1.384157 0.682982 27 1 0 1.492532 -0.133720 1.713812 28 1 0 2.311784 2.071478 1.410223 29 1 0 3.807044 1.384974 0.691666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4928177 0.3845156 0.3513067 Standard basis: 6-31G(d) (6D, 7F) There are 266 symmetry adapted cartesian basis functions of A symmetry. There are 266 symmetry adapted basis functions of A symmetry. 266 basis functions, 500 primitive gaussians, 266 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1095.0173085233 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 266 RedAO= T EigKep= 2.16D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=640286284. 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. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -667.386943928 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0061 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.32740 -14.32732 -14.31785 -10.21858 -10.21777 Alpha occ. eigenvalues -- -10.21443 -10.21202 -10.20813 -10.20739 -10.19606 Alpha occ. eigenvalues -- -10.19582 -10.19081 -10.18672 -10.18588 -10.18275 Alpha occ. eigenvalues -- -10.18229 -1.02823 -0.93866 -0.93771 -0.88906 Alpha occ. eigenvalues -- -0.82828 -0.78400 -0.76002 -0.74735 -0.67748 Alpha occ. eigenvalues -- -0.66717 -0.63569 -0.62301 -0.61638 -0.57649 Alpha occ. eigenvalues -- -0.54347 -0.53044 -0.51687 -0.49538 -0.48226 Alpha occ. eigenvalues -- -0.46245 -0.45660 -0.44670 -0.44331 -0.43802 Alpha occ. eigenvalues -- -0.40891 -0.40170 -0.39512 -0.38660 -0.37563 Alpha occ. eigenvalues -- -0.35778 -0.35570 -0.34675 -0.33962 -0.32487 Alpha occ. eigenvalues -- -0.31365 -0.29517 -0.26367 -0.24434 -0.23340 Alpha occ. eigenvalues -- -0.22405 Alpha virt. eigenvalues -- -0.06196 -0.00698 0.02355 0.08057 0.09446 Alpha virt. eigenvalues -- 0.10905 0.11616 0.12121 0.12498 0.13068 Alpha virt. eigenvalues -- 0.15473 0.15699 0.16246 0.16838 0.17381 Alpha virt. eigenvalues -- 0.17659 0.17928 0.21137 0.21204 0.21908 Alpha virt. eigenvalues -- 0.22658 0.23385 0.23775 0.26079 0.27914 Alpha virt. eigenvalues -- 0.29145 0.31201 0.33128 0.33195 0.36371 Alpha virt. eigenvalues -- 0.38332 0.39034 0.41825 0.41925 0.49607 Alpha virt. eigenvalues -- 0.50365 0.50859 0.51378 0.52444 0.52598 Alpha virt. eigenvalues -- 0.53522 0.55059 0.56176 0.56742 0.58059 Alpha virt. eigenvalues -- 0.58262 0.58558 0.59813 0.60836 0.61022 Alpha virt. eigenvalues -- 0.62385 0.63240 0.63689 0.64565 0.65245 Alpha virt. eigenvalues -- 0.66225 0.67935 0.70850 0.70892 0.71718 Alpha virt. eigenvalues -- 0.72460 0.73519 0.74494 0.76234 0.77532 Alpha virt. eigenvalues -- 0.79520 0.80403 0.80446 0.81568 0.82740 Alpha virt. eigenvalues -- 0.83024 0.84084 0.84589 0.84861 0.85807 Alpha virt. eigenvalues -- 0.86039 0.87649 0.88190 0.88502 0.90117 Alpha virt. eigenvalues -- 0.90498 0.91435 0.92622 0.93851 0.94319 Alpha virt. eigenvalues -- 0.96833 0.97631 0.99756 1.01938 1.04774 Alpha virt. eigenvalues -- 1.05261 1.07506 1.08727 1.11580 1.14074 Alpha virt. eigenvalues -- 1.14350 1.15890 1.19836 1.20345 1.21645 Alpha virt. eigenvalues -- 1.26755 1.28537 1.30539 1.35439 1.37154 Alpha virt. eigenvalues -- 1.37913 1.40418 1.40663 1.43031 1.45791 Alpha virt. eigenvalues -- 1.47369 1.48958 1.49958 1.51266 1.53154 Alpha virt. eigenvalues -- 1.54100 1.59352 1.60157 1.61311 1.63080 Alpha virt. eigenvalues -- 1.65314 1.67376 1.71849 1.77449 1.77843 Alpha virt. eigenvalues -- 1.79548 1.81722 1.84206 1.85057 1.86983 Alpha virt. eigenvalues -- 1.87093 1.87186 1.88919 1.91138 1.92943 Alpha virt. eigenvalues -- 1.93097 1.94522 1.99396 2.00348 2.03266 Alpha virt. eigenvalues -- 2.04287 2.06978 2.08489 2.09789 2.10942 Alpha virt. eigenvalues -- 2.12922 2.13578 2.15047 2.17148 2.19038 Alpha virt. eigenvalues -- 2.21134 2.23772 2.24257 2.25050 2.27203 Alpha virt. eigenvalues -- 2.28546 2.32497 2.34008 2.36421 2.36761 Alpha virt. eigenvalues -- 2.39169 2.39428 2.40825 2.42061 2.42863 Alpha virt. eigenvalues -- 2.44781 2.46868 2.47737 2.48626 2.53608 Alpha virt. eigenvalues -- 2.55261 2.56222 2.58076 2.66606 2.68681 Alpha virt. eigenvalues -- 2.69414 2.71683 2.74286 2.75803 2.76868 Alpha virt. eigenvalues -- 2.81042 2.83605 2.84005 2.87156 2.89299 Alpha virt. eigenvalues -- 2.92175 2.93809 3.01967 3.03007 3.14240 Alpha virt. eigenvalues -- 3.16200 3.21587 3.65655 3.71622 3.98099 Alpha virt. eigenvalues -- 4.04955 4.11583 4.14350 4.22948 4.25823 Alpha virt. eigenvalues -- 4.30230 4.31527 4.37039 4.46111 4.48136 Alpha virt. eigenvalues -- 4.55845 4.65618 4.70449 4.72445 4.93206 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.949168 0.353439 -0.061102 -0.006296 -0.018056 -0.033007 2 N 0.353439 6.817808 0.348996 -0.070503 -0.002836 -0.006604 3 C -0.061102 0.348996 5.003956 0.307010 -0.030266 -0.019616 4 C -0.006296 -0.070503 0.307010 5.299876 0.323256 -0.072781 5 C -0.018056 -0.002836 -0.030266 0.323256 4.803040 0.550330 6 C -0.033007 -0.006604 -0.019616 -0.072781 0.550330 4.782277 7 C 0.319176 -0.065473 -0.005674 -0.053747 -0.074451 0.327189 8 C -0.045877 -0.013082 -0.046057 0.346118 -0.061995 -0.059566 9 H 0.004618 -0.000143 0.004561 -0.033854 0.000343 0.000404 10 H -0.003561 0.000302 -0.003595 -0.034897 0.005714 0.005624 11 H -0.027498 0.004368 0.000150 0.004877 0.005244 -0.034338 12 C 0.001321 -0.000868 -0.000594 0.018769 -0.036066 0.476241 13 C -0.000142 0.000053 0.000076 -0.000368 -0.046427 0.014831 14 C 0.000078 0.000029 -0.000125 0.008258 0.014381 -0.045855 15 C -0.000544 -0.001086 0.001768 -0.083383 0.473422 -0.037506 16 H -0.000017 0.000046 0.000240 -0.008301 -0.042653 0.006241 17 N 0.000000 0.000000 0.000002 -0.000189 0.005022 0.000231 18 C 0.000000 0.000000 0.000000 0.000002 -0.000286 0.000121 19 C 0.000000 0.000000 0.000000 0.000001 0.000121 -0.000288 20 N 0.000002 0.000000 0.000000 0.000002 0.000242 0.004947 21 H 0.000000 0.000000 0.000000 0.000000 -0.000003 -0.000004 22 H 0.000000 0.000000 0.000000 0.000000 -0.000004 -0.000003 23 H 0.000225 0.000041 -0.000016 -0.000211 0.006293 -0.042360 24 H 0.000111 0.004202 -0.026858 0.352078 -0.034384 0.004900 25 H 0.005541 -0.037094 0.374489 -0.044150 -0.004458 -0.000172 26 H -0.001075 -0.045213 0.368784 -0.050750 0.004217 0.001062 27 H -0.039964 0.307908 -0.057482 -0.015486 0.016798 0.011313 28 H 0.372088 -0.036098 0.005728 -0.000335 -0.000156 -0.004490 29 H 0.370767 -0.042696 -0.001776 -0.003533 0.001176 0.003996 7 8 9 10 11 12 1 C 0.319176 -0.045877 0.004618 -0.003561 -0.027498 0.001321 2 N -0.065473 -0.013082 -0.000143 0.000302 0.004368 -0.000868 3 C -0.005674 -0.046057 0.004561 -0.003595 0.000150 -0.000594 4 C -0.053747 0.346118 -0.033854 -0.034897 0.004877 0.018769 5 C -0.074451 -0.061995 0.000343 0.005714 0.005244 -0.036066 6 C 0.327189 -0.059566 0.000404 0.005624 -0.034338 0.476241 7 C 5.285812 0.344740 -0.033798 -0.034922 0.351664 -0.082479 8 C 0.344740 5.151784 0.366526 0.359439 -0.036191 0.004807 9 H -0.033798 0.366526 0.593085 -0.032328 -0.005107 -0.000089 10 H -0.034922 0.359439 -0.032328 0.597790 0.000405 -0.000102 11 H 0.351664 -0.036191 -0.005107 0.000405 0.609576 -0.003625 12 C -0.082479 0.004807 -0.000089 -0.000102 -0.003625 5.423785 13 C 0.008305 -0.000353 -0.000020 0.000004 0.000076 0.357057 14 C -0.000364 -0.000366 -0.000021 0.000004 0.000011 -0.049669 15 C 0.018925 0.004795 -0.000088 -0.000103 -0.000244 -0.098446 16 H -0.000212 0.000137 0.000003 -0.000004 0.000004 0.000171 17 N 0.000001 0.000003 0.000000 0.000000 0.000000 0.016491 18 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.002062 19 C 0.000002 0.000000 0.000000 0.000000 0.000000 0.006032 20 N -0.000192 0.000003 0.000000 0.000000 -0.000001 -0.092231 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000387 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000080 23 H -0.008412 0.000136 0.000003 -0.000004 0.003224 0.333324 24 H 0.005021 -0.036021 -0.005058 0.000362 -0.000097 -0.000247 25 H -0.000251 0.005404 -0.000179 0.000051 0.000020 -0.000002 26 H -0.003601 -0.006070 0.000042 0.004916 0.000000 0.000021 27 H -0.011279 0.000912 0.000017 -0.000004 -0.000003 0.000722 28 H -0.042261 0.005377 -0.000177 0.000048 -0.001784 0.002162 29 H -0.049831 -0.005972 0.000048 0.004706 0.000591 -0.000101 13 14 15 16 17 18 1 C -0.000142 0.000078 -0.000544 -0.000017 0.000000 0.000000 2 N 0.000053 0.000029 -0.001086 0.000046 0.000000 0.000000 3 C 0.000076 -0.000125 0.001768 0.000240 0.000002 0.000000 4 C -0.000368 0.008258 -0.083383 -0.008301 -0.000189 0.000002 5 C -0.046427 0.014381 0.473422 -0.042653 0.005022 -0.000286 6 C 0.014831 -0.045855 -0.037506 0.006241 0.000231 0.000121 7 C 0.008305 -0.000364 0.018925 -0.000212 0.000001 0.000001 8 C -0.000353 -0.000366 0.004795 0.000137 0.000003 0.000000 9 H -0.000020 -0.000021 -0.000088 0.000003 0.000000 0.000000 10 H 0.000004 0.000004 -0.000103 -0.000004 0.000000 0.000000 11 H 0.000076 0.000011 -0.000244 0.000004 0.000000 0.000000 12 C 0.357057 -0.049669 -0.098446 0.000171 0.016491 0.002062 13 C 4.780413 0.393764 -0.049642 0.007135 -0.080847 -0.029190 14 C 0.393764 4.780330 0.356903 -0.031418 0.428494 -0.078924 15 C -0.049642 0.356903 5.428259 0.333385 -0.092399 0.006005 16 H 0.007135 -0.031418 0.333385 0.595031 0.001212 0.000323 17 N -0.080847 0.428494 -0.092399 0.001212 6.783032 0.546745 18 C -0.029190 -0.078924 0.006005 0.000323 0.546745 4.836052 19 C -0.078896 -0.029208 0.002067 0.000025 -0.050840 0.455747 20 N 0.428465 -0.080897 0.016483 -0.000196 -0.058007 -0.050857 21 H 0.003259 0.001192 0.000080 -0.000002 0.004849 -0.066904 22 H 0.001194 0.003258 -0.000387 -0.000065 -0.054420 0.363250 23 H -0.031630 0.007139 0.000168 0.000034 -0.000196 0.000025 24 H 0.000011 0.000089 -0.003450 0.003220 -0.000001 0.000000 25 H 0.000003 -0.000055 0.002152 0.000369 -0.000001 0.000000 26 H -0.000001 0.000005 -0.000100 -0.000032 0.000000 0.000000 27 H -0.000107 -0.000137 0.002216 -0.000027 -0.000008 0.000000 28 H -0.000056 0.000004 -0.000005 0.000000 0.000000 0.000000 29 H 0.000005 -0.000001 0.000022 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000002 0.000000 0.000000 0.000225 0.000111 2 N 0.000000 0.000000 0.000000 0.000000 0.000041 0.004202 3 C 0.000000 0.000000 0.000000 0.000000 -0.000016 -0.026858 4 C 0.000001 0.000002 0.000000 0.000000 -0.000211 0.352078 5 C 0.000121 0.000242 -0.000003 -0.000004 0.006293 -0.034384 6 C -0.000288 0.004947 -0.000004 -0.000003 -0.042360 0.004900 7 C 0.000002 -0.000192 0.000000 0.000000 -0.008412 0.005021 8 C 0.000000 0.000003 0.000000 0.000000 0.000136 -0.036021 9 H 0.000000 0.000000 0.000000 0.000000 0.000003 -0.005058 10 H 0.000000 0.000000 0.000000 0.000000 -0.000004 0.000362 11 H 0.000000 -0.000001 0.000000 0.000000 0.003224 -0.000097 12 C 0.006032 -0.092231 -0.000387 0.000080 0.333324 -0.000247 13 C -0.078896 0.428465 0.003259 0.001194 -0.031630 0.000011 14 C -0.029208 -0.080897 0.001192 0.003258 0.007139 0.000089 15 C 0.002067 0.016483 0.000080 -0.000387 0.000168 -0.003450 16 H 0.000025 -0.000196 -0.000002 -0.000065 0.000034 0.003220 17 N -0.050840 -0.058007 0.004849 -0.054420 -0.000196 -0.000001 18 C 0.455747 -0.050857 -0.066904 0.363250 0.000025 0.000000 19 C 4.835716 0.546788 0.363273 -0.066860 0.000322 0.000000 20 N 0.546788 6.783011 -0.054416 0.004848 0.001190 0.000000 21 H 0.363273 -0.054416 0.612309 0.002333 -0.000065 0.000000 22 H -0.066860 0.004848 0.002333 0.612337 -0.000002 0.000000 23 H 0.000322 0.001190 -0.000065 -0.000002 0.595224 0.000004 24 H 0.000000 0.000000 0.000000 0.000000 0.000004 0.608454 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.001862 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000547 27 H 0.000001 -0.000004 0.000000 0.000000 -0.000024 -0.000036 28 H 0.000000 -0.000001 0.000000 0.000000 0.000362 0.000020 29 H 0.000000 0.000000 0.000000 0.000000 -0.000032 -0.000008 25 26 27 28 29 1 C 0.005541 -0.001075 -0.039964 0.372088 0.370767 2 N -0.037094 -0.045213 0.307908 -0.036098 -0.042696 3 C 0.374489 0.368784 -0.057482 0.005728 -0.001776 4 C -0.044150 -0.050750 -0.015486 -0.000335 -0.003533 5 C -0.004458 0.004217 0.016798 -0.000156 0.001176 6 C -0.000172 0.001062 0.011313 -0.004490 0.003996 7 C -0.000251 -0.003601 -0.011279 -0.042261 -0.049831 8 C 0.005404 -0.006070 0.000912 0.005377 -0.005972 9 H -0.000179 0.000042 0.000017 -0.000177 0.000048 10 H 0.000051 0.004916 -0.000004 0.000048 0.004706 11 H 0.000020 0.000000 -0.000003 -0.001784 0.000591 12 C -0.000002 0.000021 0.000722 0.002162 -0.000101 13 C 0.000003 -0.000001 -0.000107 -0.000056 0.000005 14 C -0.000055 0.000005 -0.000137 0.000004 -0.000001 15 C 0.002152 -0.000100 0.002216 -0.000005 0.000022 16 H 0.000369 -0.000032 -0.000027 0.000000 0.000000 17 N -0.000001 0.000000 -0.000008 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000001 0.000000 0.000000 20 N 0.000000 0.000000 -0.000004 -0.000001 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 -0.000024 0.000362 -0.000032 24 H -0.001862 0.000547 -0.000036 0.000020 -0.000008 25 H 0.595312 -0.030086 -0.007479 -0.000194 -0.000099 26 H -0.030086 0.605209 0.008814 -0.000088 0.004789 27 H -0.007479 0.008814 0.480441 -0.005659 0.006703 28 H -0.000194 -0.000088 -0.005659 0.591881 -0.030798 29 H -0.000099 0.004789 0.006703 -0.030798 0.598287 Mulliken charges: 1 1 C -0.139395 2 N -0.515494 3 C -0.162597 4 C -0.181462 5 C 0.142440 6 C 0.166882 7 C -0.193890 8 C -0.278631 9 H 0.141211 10 H 0.130156 11 H 0.128675 12 C -0.278138 13 C 0.323027 14 C 0.323100 15 C -0.279265 16 H 0.135350 17 N -0.449173 18 C 0.015828 19 C 0.015998 20 N -0.449176 21 H 0.134483 22 H 0.134439 23 H 0.135236 24 H 0.129002 25 H 0.142741 26 H 0.138609 27 H 0.301856 28 H 0.144431 29 H 0.143756 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.148792 2 N -0.213638 3 C 0.118753 4 C -0.052460 5 C 0.142440 6 C 0.166882 7 C -0.065215 8 C -0.007264 12 C -0.142902 13 C 0.323027 14 C 0.323100 15 C -0.143914 17 N -0.449173 18 C 0.150267 19 C 0.150481 20 N -0.449176 Electronic spatial extent (au): = 3269.2848 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3875 Y= -0.0098 Z= -0.8281 Tot= 0.9143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.9062 YY= -92.9966 ZZ= -95.5645 XY= 0.2087 XZ= -6.9386 YZ= -0.1478 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2496 YY= -0.8408 ZZ= -3.4088 XY= 0.2087 XZ= -6.9386 YZ= -0.1478 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.4822 YYY= 0.3187 ZZZ= -7.5011 XYY= 20.1945 XXY= 1.1176 XXZ= -5.1137 XZZ= -14.3010 YZZ= -0.3353 YYZ= 2.3125 XYZ= 0.0596 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3039.7009 YYYY= -737.2496 ZZZZ= -417.7512 XXXY= 4.9741 XXXZ= -86.3633 YYYX= 1.0436 YYYZ= 0.1928 ZZZX= -30.2964 ZZZY= -0.6754 XXYY= -700.4473 XXZZ= -660.7027 YYZZ= -186.3583 XXYZ= 0.6089 YYXZ= 0.4611 ZZXY= -0.2077 N-N= 1.095017308523D+03 E-N=-3.739204086114D+03 KE= 6.633093459408D+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 -0.014293234 0.004520349 -0.014403274 2 7 -0.004790924 -0.005913448 0.019279280 3 6 0.018586691 0.021567728 0.015737812 4 6 0.022460847 0.001864405 -0.001617551 5 6 0.047238928 0.026758616 0.048198864 6 6 -0.025057810 0.026742133 -0.063297947 7 6 0.010722877 0.001526914 -0.019843610 8 6 0.015882679 0.006616897 -0.010266099 9 1 -0.008106746 0.007873413 0.005246795 10 1 -0.003350983 -0.010590171 0.002232950 11 1 -0.003047004 0.002311586 0.012637027 12 6 -0.022620702 0.036996385 -0.066794307 13 6 0.010042903 0.024447901 -0.013202916 14 6 0.016056821 0.024261077 -0.003736553 15 6 0.051584197 0.036846227 0.048239289 16 1 -0.007335519 -0.006135133 -0.007317387 17 7 0.038845380 -0.035804060 0.093218620 18 6 -0.005337824 -0.060435271 0.054648169 19 6 -0.052040295 -0.060390268 -0.017485826 20 7 -0.069166631 -0.035872243 -0.073557238 21 1 0.006923382 0.002773469 0.000700899 22 1 0.002194151 0.002774624 -0.006604636 23 1 0.003679082 -0.006117142 0.009729144 24 1 -0.012858719 0.002308524 -0.002303576 25 1 -0.000265600 0.004174458 -0.010613379 26 1 -0.001005129 -0.009644777 0.001391780 27 1 -0.022602656 0.002221702 -0.008511001 28 1 0.009709620 0.004001802 0.004361915 29 1 -0.002047780 -0.009685699 0.003932754 ------------------------------------------------------------------- Cartesian Forces: Max 0.093218620 RMS 0.027702984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.117829014 RMS 0.021436772 Search for a local minimum. Step number 1 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00907 0.00960 0.01333 0.01671 0.01813 Eigenvalues --- 0.02141 0.02589 0.02834 0.02847 0.02853 Eigenvalues --- 0.02858 0.02902 0.02917 0.03006 0.03114 Eigenvalues --- 0.03205 0.03442 0.03484 0.03935 0.04470 Eigenvalues --- 0.04478 0.04931 0.05113 0.05553 0.05591 Eigenvalues --- 0.05665 0.06247 0.06709 0.07343 0.07671 Eigenvalues --- 0.08682 0.09336 0.09483 0.09665 0.10209 Eigenvalues --- 0.11721 0.13269 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17827 0.17984 0.22297 0.23162 Eigenvalues --- 0.24085 0.24394 0.24907 0.24989 0.25273 Eigenvalues --- 0.26089 0.26735 0.28585 0.29020 0.30678 Eigenvalues --- 0.31824 0.31915 0.31915 0.32023 0.32023 Eigenvalues --- 0.32040 0.32055 0.32055 0.33263 0.33263 Eigenvalues --- 0.33334 0.33334 0.34471 0.36721 0.44312 Eigenvalues --- 0.44509 0.50314 0.50776 0.54869 0.55712 Eigenvalues --- 0.56847 0.57232 0.68925 0.73925 0.77100 Eigenvalues --- 0.77263 RFO step: Lambda=-1.20034448D-01 EMin= 9.06786426D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.726 Iteration 1 RMS(Cart)= 0.05197789 RMS(Int)= 0.00036356 Iteration 2 RMS(Cart)= 0.00039558 RMS(Int)= 0.00006838 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00006838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74494 0.01396 0.00000 0.01731 0.01731 2.76225 R2 2.90871 0.01026 0.00000 0.01884 0.01884 2.92755 R3 2.10802 -0.01117 0.00000 -0.01844 -0.01844 2.08959 R4 2.10742 -0.01063 0.00000 -0.01753 -0.01753 2.08990 R5 2.74494 0.02453 0.00000 0.03336 0.03331 2.77825 R6 1.92783 0.00139 0.00000 0.00179 0.00179 1.92962 R7 2.90871 0.01204 0.00000 0.02127 0.02126 2.92997 R8 2.10802 -0.01115 0.00000 -0.01840 -0.01840 2.08962 R9 2.10742 -0.00933 0.00000 -0.01539 -0.01539 2.09204 R10 2.85129 0.00866 0.00000 0.01846 0.01849 2.86978 R11 2.91649 0.00909 0.00000 0.00990 0.00984 2.92633 R12 2.10999 -0.01262 0.00000 -0.02087 -0.02087 2.08912 R13 2.52798 0.08173 0.00000 0.09118 0.09113 2.61911 R14 2.52839 0.04914 0.00000 0.05043 0.05037 2.57876 R15 2.85129 0.00646 0.00000 0.01506 0.01508 2.86638 R16 2.52839 0.04870 0.00000 0.04996 0.04989 2.57828 R17 2.91649 0.01106 0.00000 0.01240 0.01239 2.92888 R18 2.10999 -0.01259 0.00000 -0.02082 -0.02082 2.08918 R19 2.11166 -0.01243 0.00000 -0.02059 -0.02059 2.09107 R20 2.10770 -0.01131 0.00000 -0.01865 -0.01865 2.08905 R21 2.54430 0.08183 0.00000 0.08849 0.08855 2.63285 R22 2.08468 -0.01032 0.00000 -0.01653 -0.01653 2.06815 R23 2.55890 0.09309 0.00000 0.10664 0.10690 2.66580 R24 2.39834 0.11783 0.00000 0.09770 0.09776 2.49610 R25 2.54430 0.08197 0.00000 0.08865 0.08872 2.63301 R26 2.39834 0.11780 0.00000 0.09767 0.09774 2.49608 R27 2.08468 -0.01028 0.00000 -0.01648 -0.01648 2.06820 R28 2.39135 0.07787 0.00000 0.06197 0.06191 2.45326 R29 2.53632 0.08309 0.00000 0.08516 0.08502 2.62135 R30 2.08592 -0.00670 0.00000 -0.01076 -0.01076 2.07516 R31 2.39135 0.07786 0.00000 0.06196 0.06189 2.45324 R32 2.08592 -0.00670 0.00000 -0.01075 -0.01075 2.07517 A1 1.96047 0.01020 0.00000 0.01674 0.01677 1.97724 A2 1.88645 -0.00371 0.00000 -0.00792 -0.00817 1.87828 A3 1.90534 -0.00383 0.00000 -0.00552 -0.00544 1.89989 A4 1.91499 0.00164 0.00000 0.01173 0.01172 1.92672 A5 1.92324 -0.00567 0.00000 -0.01510 -0.01508 1.90816 A6 1.87084 0.00099 0.00000 -0.00058 -0.00056 1.87028 A7 1.99221 -0.01244 0.00000 -0.02067 -0.02051 1.97170 A8 1.90663 -0.00551 0.00000 -0.02042 -0.02011 1.88653 A9 1.68660 0.01891 0.00000 0.05929 0.05928 1.74588 A10 1.96047 0.00651 0.00000 0.01005 0.01002 1.97049 A11 1.88645 -0.00162 0.00000 -0.00581 -0.00585 1.88060 A12 1.90534 -0.00167 0.00000 0.00312 0.00316 1.90850 A13 1.91499 -0.00040 0.00000 0.00536 0.00535 1.92034 A14 1.92324 -0.00334 0.00000 -0.01111 -0.01108 1.91216 A15 1.87084 0.00028 0.00000 -0.00204 -0.00204 1.86880 A16 1.90790 0.00259 0.00000 0.00769 0.00773 1.91563 A17 1.87732 -0.00541 0.00000 -0.00584 -0.00582 1.87150 A18 1.97673 -0.00054 0.00000 -0.00767 -0.00769 1.96903 A19 1.73132 0.00498 0.00000 0.00589 0.00583 1.73714 A20 1.98642 -0.00400 0.00000 -0.00473 -0.00471 1.98171 A21 1.96653 0.00290 0.00000 0.00642 0.00641 1.97294 A22 1.91718 -0.00928 0.00000 -0.01156 -0.01148 1.90570 A23 2.25274 0.00566 0.00000 0.00942 0.00950 2.26224 A24 2.11320 0.00362 0.00000 0.00212 0.00196 2.11516 A25 1.91718 -0.01086 0.00000 -0.01437 -0.01429 1.90290 A26 2.11320 0.00435 0.00000 0.00339 0.00323 2.11643 A27 2.25274 0.00651 0.00000 0.01096 0.01104 2.26378 A28 1.90790 0.00204 0.00000 0.00656 0.00660 1.91451 A29 1.87732 -0.00647 0.00000 -0.00855 -0.00853 1.86880 A30 1.97673 0.00054 0.00000 -0.00537 -0.00540 1.97133 A31 1.73132 0.00617 0.00000 0.00800 0.00797 1.73929 A32 1.98642 -0.00390 0.00000 -0.00338 -0.00337 1.98306 A33 1.96653 0.00204 0.00000 0.00417 0.00412 1.97065 A34 1.74303 0.00928 0.00000 0.00849 0.00843 1.75145 A35 1.93246 -0.00011 0.00000 0.00266 0.00265 1.93511 A36 1.98532 -0.00523 0.00000 -0.00685 -0.00682 1.97849 A37 1.93246 -0.00104 0.00000 0.00126 0.00122 1.93368 A38 1.98532 -0.00424 0.00000 -0.00528 -0.00522 1.98009 A39 1.88353 0.00159 0.00000 0.00028 0.00027 1.88380 A40 2.06760 0.00200 0.00000 0.00651 0.00653 2.07413 A41 2.08933 0.00551 0.00000 0.01364 0.01363 2.10296 A42 2.12624 -0.00751 0.00000 -0.02014 -0.02015 2.10609 A43 2.10238 -0.00608 0.00000 -0.00948 -0.00935 2.09303 A44 2.08737 0.01064 0.00000 0.01375 0.01356 2.10092 A45 2.09344 -0.00456 0.00000 -0.00427 -0.00421 2.08923 A46 2.10238 -0.00606 0.00000 -0.00942 -0.00929 2.09309 A47 2.09344 -0.00453 0.00000 -0.00422 -0.00416 2.08928 A48 2.08737 0.01059 0.00000 0.01364 0.01344 2.10081 A49 2.06760 0.00216 0.00000 0.00689 0.00692 2.07452 A50 2.08933 0.00544 0.00000 0.01347 0.01346 2.10279 A51 2.12624 -0.00760 0.00000 -0.02036 -0.02038 2.10587 A52 2.08044 -0.00223 0.00000 -0.00276 -0.00278 2.07766 A53 2.10058 0.00727 0.00000 0.00936 0.00917 2.10975 A54 2.05991 -0.00261 0.00000 -0.00202 -0.00192 2.05799 A55 2.12269 -0.00466 0.00000 -0.00735 -0.00725 2.11544 A56 2.10058 0.00729 0.00000 0.00940 0.00921 2.10979 A57 2.12269 -0.00467 0.00000 -0.00736 -0.00727 2.11542 A58 2.05991 -0.00262 0.00000 -0.00204 -0.00194 2.05797 A59 2.08044 -0.00223 0.00000 -0.00275 -0.00278 2.07766 D1 0.81844 0.00146 0.00000 -0.00095 -0.00095 0.81749 D2 -1.04720 -0.01194 0.00000 -0.05031 -0.05035 -1.09755 D3 2.93359 0.00743 0.00000 0.01891 0.01886 2.95245 D4 1.06795 -0.00596 0.00000 -0.03045 -0.03054 1.03741 D5 -1.32021 0.00452 0.00000 0.01091 0.01092 -1.30929 D6 3.09734 -0.00888 0.00000 -0.03844 -0.03849 3.05885 D7 0.80374 0.00467 0.00000 0.00521 0.00521 0.80895 D8 -1.05979 -0.00030 0.00000 -0.00287 -0.00282 -1.06262 D9 3.03861 0.00154 0.00000 0.00187 0.00187 3.04048 D10 -1.29495 0.00156 0.00000 -0.00376 -0.00387 -1.29883 D11 3.12470 -0.00342 0.00000 -0.01184 -0.01191 3.11279 D12 0.93991 -0.00158 0.00000 -0.00710 -0.00721 0.93270 D13 2.93224 0.00275 0.00000 -0.00109 -0.00113 2.93111 D14 1.06870 -0.00222 0.00000 -0.00917 -0.00916 1.05954 D15 -1.11608 -0.00038 0.00000 -0.00444 -0.00447 -1.12055 D16 -0.81844 -0.00012 0.00000 0.00361 0.00366 -0.81478 D17 -2.93359 -0.00262 0.00000 -0.00550 -0.00539 -2.93898 D18 1.32021 -0.00117 0.00000 -0.00155 -0.00145 1.31876 D19 1.18111 -0.00024 0.00000 0.00572 0.00556 1.18667 D20 -0.93404 -0.00274 0.00000 -0.00339 -0.00349 -0.93753 D21 -2.96343 -0.00129 0.00000 0.00056 0.00045 -2.96298 D22 -0.80374 -0.00496 0.00000 -0.00623 -0.00621 -0.80995 D23 1.05979 -0.00062 0.00000 0.00118 0.00113 1.06092 D24 -3.03861 -0.00130 0.00000 -0.00022 -0.00021 -3.03882 D25 1.29495 -0.00302 0.00000 -0.00333 -0.00329 1.29166 D26 -3.12470 0.00132 0.00000 0.00408 0.00405 -3.12065 D27 -0.93991 0.00063 0.00000 0.00269 0.00271 -0.93720 D28 -2.93224 -0.00493 0.00000 -0.00923 -0.00920 -2.94144 D29 -1.06870 -0.00059 0.00000 -0.00183 -0.00186 -1.07056 D30 1.11608 -0.00127 0.00000 -0.00322 -0.00319 1.11288 D31 1.47201 -0.00053 0.00000 -0.00095 -0.00091 1.47110 D32 -1.65787 -0.00041 0.00000 0.00090 0.00092 -1.65694 D33 -0.48929 0.00241 0.00000 0.00043 0.00041 -0.48888 D34 2.66401 0.00253 0.00000 0.00228 0.00225 2.66626 D35 -2.58173 -0.00225 0.00000 -0.00860 -0.00857 -2.59030 D36 0.57157 -0.00213 0.00000 -0.00675 -0.00673 0.56485 D37 -1.22815 0.00056 0.00000 -0.00136 -0.00139 -1.22954 D38 3.01771 -0.00295 0.00000 -0.00815 -0.00817 3.00953 D39 0.89321 -0.00119 0.00000 -0.00560 -0.00562 0.88759 D40 0.75711 0.00377 0.00000 0.00768 0.00765 0.76475 D41 -1.28022 0.00026 0.00000 0.00089 0.00086 -1.27936 D42 2.87846 0.00201 0.00000 0.00344 0.00341 2.88188 D43 2.86416 0.00326 0.00000 0.00839 0.00839 2.87256 D44 0.82683 -0.00025 0.00000 0.00160 0.00161 0.82844 D45 -1.29766 0.00151 0.00000 0.00415 0.00416 -1.29350 D46 0.00000 -0.00003 0.00000 -0.00015 -0.00015 -0.00015 D47 -3.13098 0.00003 0.00000 0.00157 0.00154 -3.12944 D48 3.13098 -0.00011 0.00000 -0.00176 -0.00173 3.12924 D49 0.00000 -0.00005 0.00000 -0.00004 -0.00005 -0.00005 D50 3.13103 -0.00021 0.00000 -0.00208 -0.00208 3.12895 D51 -0.00694 -0.00020 0.00000 -0.00204 -0.00204 -0.00898 D52 0.00230 -0.00001 0.00000 0.00002 0.00002 0.00232 D53 -3.13567 0.00000 0.00000 0.00006 0.00005 -3.13562 D54 -1.47201 0.00113 0.00000 0.00333 0.00328 -1.46873 D55 0.48929 -0.00263 0.00000 -0.00047 -0.00045 0.48884 D56 2.58173 0.00178 0.00000 0.00777 0.00773 2.58946 D57 1.65787 0.00103 0.00000 0.00136 0.00132 1.65919 D58 -2.66401 -0.00273 0.00000 -0.00244 -0.00240 -2.66642 D59 -0.57157 0.00168 0.00000 0.00580 0.00577 -0.56581 D60 -0.00230 0.00007 0.00000 0.00002 0.00003 -0.00227 D61 3.13567 0.00002 0.00000 -0.00014 -0.00013 3.13554 D62 -3.13103 0.00026 0.00000 0.00228 0.00229 -3.12875 D63 0.00694 0.00021 0.00000 0.00212 0.00213 0.00907 D64 1.22815 -0.00182 0.00000 -0.00129 -0.00129 1.22686 D65 -3.01771 0.00239 0.00000 0.00655 0.00656 -3.01115 D66 -0.89321 0.00064 0.00000 0.00408 0.00409 -0.88912 D67 -0.75711 -0.00458 0.00000 -0.00911 -0.00909 -0.76620 D68 1.28022 -0.00037 0.00000 -0.00127 -0.00125 1.27897 D69 -2.87846 -0.00212 0.00000 -0.00374 -0.00372 -2.88218 D70 -2.86416 -0.00451 0.00000 -0.01164 -0.01166 -2.87583 D71 -0.82683 -0.00030 0.00000 -0.00380 -0.00382 -0.83066 D72 1.29766 -0.00204 0.00000 -0.00627 -0.00629 1.29138 D73 0.00229 -0.00005 0.00000 0.00000 -0.00001 0.00228 D74 3.14040 -0.00032 0.00000 -0.00092 -0.00090 3.13950 D75 -3.13561 -0.00003 0.00000 0.00009 0.00008 -3.13553 D76 0.00251 -0.00030 0.00000 -0.00083 -0.00081 0.00169 D77 0.00000 -0.00002 0.00000 -0.00004 -0.00004 -0.00004 D78 3.13810 -0.00024 0.00000 -0.00088 -0.00084 3.13726 D79 -3.13810 0.00022 0.00000 0.00085 0.00081 -3.13729 D80 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D81 -2.99711 -0.00434 0.00000 -0.01901 -0.01895 -3.01606 D82 0.14102 -0.00461 0.00000 -0.01993 -0.01985 0.12117 D83 -0.00229 0.00005 0.00000 0.00003 0.00004 -0.00225 D84 3.13561 0.00008 0.00000 0.00007 0.00008 3.13568 D85 -3.14040 0.00031 0.00000 0.00090 0.00089 -3.13951 D86 -0.00251 0.00033 0.00000 0.00094 0.00092 -0.00158 D87 -0.14102 0.00461 0.00000 0.01992 0.01984 -0.12117 D88 2.99711 0.00436 0.00000 0.01905 0.01899 3.01610 D89 0.14161 -0.00365 0.00000 -0.01889 -0.01898 0.12263 D90 -2.99937 -0.00472 0.00000 -0.02315 -0.02321 -3.02258 D91 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D92 -3.14095 -0.00111 0.00000 -0.00442 -0.00437 3.13786 D93 3.14095 0.00111 0.00000 0.00444 0.00439 -3.13785 D94 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D95 -0.14161 0.00365 0.00000 0.01887 0.01896 -0.12265 D96 2.99937 0.00472 0.00000 0.02315 0.02320 3.02257 Item Value Threshold Converged? Maximum Force 0.117829 0.000450 NO RMS Force 0.021437 0.000300 NO Maximum Displacement 0.232487 0.001800 NO RMS Displacement 0.052003 0.001200 NO Predicted change in Energy=-6.152884D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013346 0.048173 -0.007308 2 7 0 -0.002749 0.061020 1.454268 3 6 0 1.344381 0.050744 2.042986 4 6 0 2.277626 -1.004794 1.395787 5 6 0 1.547322 -2.330845 1.275561 6 6 0 0.792582 -2.331482 0.113112 7 6 0 0.981519 -1.006092 -0.599902 8 6 0 2.405320 -0.645400 -0.105057 9 1 0 3.165371 -1.279947 -0.599139 10 1 0 2.677662 0.411450 -0.281061 11 1 0 0.914866 -1.081900 -1.700828 12 6 0 0.023216 -3.404411 -0.230981 13 6 0 0.006070 -4.516005 0.608773 14 6 0 0.774034 -4.515868 1.792092 15 6 0 1.547965 -3.404126 2.118327 16 1 0 2.144005 -3.388963 3.036107 17 7 0 0.750799 -5.570030 2.587639 18 6 0 -0.083506 -6.532010 2.334906 19 6 0 -0.838677 -6.532145 1.171324 20 7 0 -0.729853 -5.570333 0.306224 21 1 0 -1.543404 -7.344858 0.950538 22 1 0 -0.168761 -7.344601 3.068603 23 1 0 -0.572243 -3.389118 -1.149099 24 1 0 3.254928 -1.083604 1.906509 25 1 0 1.237882 -0.150612 3.125050 26 1 0 1.796295 1.056348 1.942421 27 1 0 -0.344204 -0.846083 1.775578 28 1 0 -1.020201 -0.141185 -0.351734 29 1 0 0.299364 1.052858 -0.370447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461721 0.000000 3 C 2.444455 1.470189 0.000000 4 C 2.864328 2.517834 1.550474 0.000000 5 C 3.107822 2.855814 2.510396 1.518621 0.000000 6 C 2.506884 2.855751 3.115107 2.368694 1.385973 7 C 1.549193 2.515377 2.869394 2.379636 2.364839 8 C 2.492416 2.954543 2.494854 1.548548 2.341579 9 H 3.471228 4.006452 3.473840 2.200802 2.690162 10 H 2.702867 3.212285 2.703505 2.231052 3.349765 11 H 2.226615 3.478924 3.934908 3.384092 3.289187 12 C 3.459835 3.853563 4.342176 3.672451 2.396896 13 C 4.605576 4.654471 4.970235 4.255346 2.755901 14 C 4.964569 4.654612 4.608924 3.839986 2.374680 15 C 4.334944 3.853949 3.461682 2.609840 1.364620 16 H 5.061223 4.360407 3.668415 2.897028 2.138964 17 N 6.232318 5.793193 5.678212 4.959143 3.584455 18 C 6.985281 6.652074 6.742160 6.083338 4.629427 19 C 6.739117 6.651966 6.989990 6.349278 4.832678 20 N 5.676113 5.792998 6.238212 5.574606 4.076693 21 H 7.615632 7.581186 8.014217 7.415857 5.899030 22 H 8.009214 7.581350 7.617914 6.998306 5.594434 23 H 3.669001 4.359506 5.069073 4.503688 3.389908 24 H 3.930834 3.482405 2.226108 1.105517 2.206722 25 H 3.369075 2.091762 1.105780 2.191129 2.875722 26 H 2.827855 2.113181 1.107059 2.186045 3.461180 27 H 2.026381 1.021111 1.930576 2.653944 2.456095 28 H 1.105761 2.082724 3.370871 3.830837 3.746315 29 H 1.105925 2.098714 2.814419 3.356640 3.964365 6 7 8 9 10 6 C 0.000000 7 C 1.516820 0.000000 8 C 2.343373 1.549897 0.000000 9 H 2.691311 2.200956 1.106546 0.000000 10 H 3.351504 2.233380 1.105477 1.788815 0.000000 11 H 2.206079 1.105544 2.226762 2.513506 2.711694 12 C 1.364368 2.608904 3.647248 3.810777 4.648590 13 C 2.374116 3.838214 4.609506 4.681058 5.675300 14 C 2.755152 4.252436 4.608773 4.680562 5.674525 15 C 2.396259 3.668814 3.645417 3.809561 4.646709 16 H 3.389471 4.500001 4.178796 4.325060 5.072626 17 N 4.075933 5.571641 5.851499 5.864343 6.907992 18 C 4.832011 6.346900 6.841041 6.837249 7.917005 19 C 4.628865 6.081744 6.841523 6.837581 7.917549 20 N 3.584028 4.958040 5.852643 5.865140 6.909255 21 H 5.593930 6.997075 7.847894 7.833084 8.915972 22 H 5.898345 7.413351 7.847121 7.832547 8.915084 23 H 2.138813 2.897345 4.181375 4.326756 5.075401 24 H 3.291902 3.384743 2.227162 2.514923 2.711804 25 H 3.745164 3.830513 3.470061 4.342833 3.740385 26 H 3.978845 3.373562 2.731121 3.713781 2.477211 27 H 2.502496 2.725078 3.337206 4.259652 3.865596 28 H 2.880914 2.194660 3.471207 4.344767 3.739598 29 H 3.454107 2.181115 2.718376 3.702469 2.464893 11 12 13 14 15 11 H 0.000000 12 C 2.889557 0.000000 13 C 4.237127 1.393242 0.000000 14 C 4.900250 2.427321 1.410678 0.000000 15 C 4.514365 2.800734 2.427442 1.393331 0.000000 16 H 5.410348 3.895106 3.425338 2.166635 1.094446 17 N 6.209765 3.628210 2.362521 1.320869 2.355179 18 C 6.854749 4.046856 2.655528 2.257177 3.534440 19 C 6.405414 3.534408 2.257184 2.655477 4.046897 20 N 5.184533 2.355191 1.320881 2.362494 3.628310 21 H 7.231699 4.401978 3.243467 3.752588 5.142924 22 H 7.946266 5.142880 3.752637 3.243467 4.401991 23 H 2.799848 1.094416 2.166665 3.425293 3.895072 24 H 4.299857 4.516522 4.901079 4.236551 2.888496 25 H 4.925519 4.829655 5.187067 4.587743 3.419794 26 H 4.315354 5.269332 6.002887 5.667205 4.470843 27 H 3.704897 3.272051 3.866840 3.836411 3.200212 28 H 2.539583 3.428111 4.595091 5.191639 4.831507 29 H 2.589585 4.467992 5.661902 5.992712 5.255256 16 17 18 19 20 16 H 0.000000 17 N 2.626633 0.000000 18 C 3.915639 1.298208 0.000000 19 C 4.717351 2.336246 1.387157 0.000000 20 N 4.524345 2.719778 2.336266 1.298200 0.000000 21 H 5.796179 3.330688 2.169907 1.098130 2.055710 22 H 4.582250 2.055729 1.098128 2.169917 3.330705 23 H 4.989384 4.524382 4.717512 3.915861 2.626881 24 H 2.797288 5.182916 6.404201 6.854538 6.210486 25 H 3.363909 5.467737 6.564497 6.989499 6.418032 26 H 4.591061 6.739307 7.827571 8.069876 7.278150 27 H 3.774434 4.916721 5.719315 5.739418 4.962486 28 H 5.660188 6.422517 6.995575 6.572444 5.476574 29 H 5.893818 7.267512 8.061994 7.823329 6.736753 21 22 23 24 25 21 H 0.000000 22 H 2.525044 0.000000 23 H 4.582522 5.796349 0.000000 24 H 7.946142 7.229952 5.412890 0.000000 25 H 8.013814 7.330437 5.659755 2.534520 0.000000 26 H 9.094926 8.700901 5.910130 2.590037 1.779661 27 H 6.659793 6.628230 3.882366 3.609336 2.192658 28 H 7.339111 8.019530 3.374244 4.925905 4.145728 29 H 8.698416 9.086448 4.593164 4.299344 3.814140 26 27 28 29 26 H 0.000000 27 H 2.868592 0.000000 28 H 3.824904 2.340793 0.000000 29 H 2.755027 2.936935 1.779703 0.000000 Stoichiometry C13H13N3 Framework group C1[X(C13H13N3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.770093 1.220397 0.808843 2 7 0 2.559753 0.001320 1.587454 3 6 0 2.774591 -1.224050 0.804021 4 6 0 2.073895 -1.186824 -0.578589 5 6 0 0.647879 -0.689870 -0.418204 6 6 0 0.646097 0.696099 -0.415173 7 6 0 2.070553 1.192803 -0.573141 8 6 0 2.673779 0.004763 -1.364885 9 1 0 2.314507 0.007389 -2.411480 10 1 0 3.779084 0.005054 -1.384412 11 1 0 2.147137 2.153793 -1.114308 12 6 0 -0.512195 1.402350 -0.270017 13 6 0 -1.710267 0.706017 -0.125562 14 6 0 -1.709020 -0.704657 -0.128526 15 6 0 -0.509692 -1.398377 -0.275951 16 1 0 -0.494160 -2.492712 -0.274419 17 7 0 -2.846690 -1.360541 0.013668 18 6 0 -3.927124 -0.695789 0.289551 19 6 0 -3.928354 0.691364 0.292478 20 7 0 -2.849138 1.359229 0.019398 21 1 0 -4.840024 1.259008 0.521665 22 1 0 -4.837773 -1.266029 0.516334 23 1 0 -0.498272 2.496659 -0.263777 24 1 0 2.148651 -2.146055 -1.123066 25 1 0 2.394246 -2.075308 1.398535 26 1 0 3.861056 -1.384557 0.664693 27 1 0 1.560541 -0.083519 1.779929 28 1 0 2.399640 2.070397 1.411315 29 1 0 3.856475 1.370466 0.666285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4443725 0.3668744 0.3346538 Standard basis: 6-31G(d) (6D, 7F) There are 266 symmetry adapted cartesian basis functions of A symmetry. There are 266 symmetry adapted basis functions of A symmetry. 266 basis functions, 500 primitive gaussians, 266 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1073.2822651912 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 266 RedAO= T EigKep= 2.83D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-13362/300795/Gau-32612.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000690 -0.000133 -0.000098 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=640286284. 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) = -667.445111373 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0084 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 -0.009815614 0.001775476 -0.008680833 2 7 0.005481832 -0.005549263 0.011637888 3 6 0.008012587 0.010052908 0.008591178 4 6 0.008731517 -0.000531345 -0.004815728 5 6 0.019568275 0.005633243 0.024516418 6 6 -0.013702420 0.005836782 -0.027694643 7 6 0.008620357 -0.000371829 -0.006624897 8 6 0.008076645 0.002520147 -0.005498602 9 1 -0.004045563 0.003870340 0.002707918 10 1 -0.002078738 -0.005046603 0.001191387 11 1 -0.002838620 0.002053835 0.006556883 12 6 -0.006556037 0.015673358 -0.024531443 13 6 0.008533015 0.007504790 0.001223423 14 6 0.002372729 0.007453284 -0.008283743 15 6 0.019710597 0.015727077 0.016090078 16 1 -0.003938924 -0.004184516 -0.003427119 17 7 0.013923875 -0.010837349 0.042125091 18 6 -0.001064604 -0.020316905 0.017196005 19 6 -0.016126212 -0.020302407 -0.006027734 20 7 -0.032800473 -0.010875744 -0.029864126 21 1 0.005033658 0.002405886 -0.000251010 22 1 0.002279602 0.002406934 -0.004495508 23 1 0.001538130 -0.004159975 0.005001653 24 1 -0.007039948 0.001992323 -0.000221829 25 1 -0.000440165 0.002109538 -0.005553543 26 1 -0.001253055 -0.005226098 0.000104567 27 1 -0.014183689 0.003277601 -0.004813448 28 1 0.005141160 0.001622302 0.001780599 29 1 -0.001139919 -0.004513789 0.002061119 ------------------------------------------------------------------- Cartesian Forces: Max 0.042125091 RMS 0.011375747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040773251 RMS 0.007573726 Search for a local minimum. Step number 2 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.82D-02 DEPred=-6.15D-02 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 5.0454D-01 9.4936D-01 Trust test= 9.45D-01 RLast= 3.16D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00896 0.00955 0.01324 0.01671 0.01819 Eigenvalues --- 0.02138 0.02597 0.02835 0.02847 0.02854 Eigenvalues --- 0.02859 0.02902 0.02918 0.03008 0.03114 Eigenvalues --- 0.03199 0.03477 0.03481 0.03971 0.04428 Eigenvalues --- 0.04470 0.04886 0.05100 0.05538 0.05559 Eigenvalues --- 0.05648 0.06316 0.06674 0.07401 0.07698 Eigenvalues --- 0.08701 0.09357 0.09585 0.09706 0.10255 Eigenvalues --- 0.11779 0.13336 0.15963 0.16000 0.16000 Eigenvalues --- 0.16006 0.17867 0.17908 0.22316 0.23192 Eigenvalues --- 0.24078 0.24198 0.24929 0.24987 0.25309 Eigenvalues --- 0.26086 0.26750 0.28608 0.29092 0.30814 Eigenvalues --- 0.31794 0.31873 0.31915 0.31992 0.32023 Eigenvalues --- 0.32036 0.32049 0.32058 0.33197 0.33263 Eigenvalues --- 0.33332 0.33334 0.34625 0.36729 0.44312 Eigenvalues --- 0.44937 0.50607 0.51056 0.55243 0.55694 Eigenvalues --- 0.56860 0.60722 0.69472 0.73881 0.77140 Eigenvalues --- 0.78555 RFO step: Lambda=-1.24426041D-02 EMin= 8.95652524D-03 Quartic linear search produced a step of 0.69514. Iteration 1 RMS(Cart)= 0.06126039 RMS(Int)= 0.00371003 Iteration 2 RMS(Cart)= 0.00410635 RMS(Int)= 0.00044411 Iteration 3 RMS(Cart)= 0.00001896 RMS(Int)= 0.00044357 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00044357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76225 0.00704 0.01203 0.00751 0.01960 2.78185 R2 2.92755 0.00456 0.01310 0.00908 0.02240 2.94995 R3 2.08959 -0.00564 -0.01282 -0.00980 -0.02262 2.06697 R4 2.08990 -0.00507 -0.01219 -0.00782 -0.02000 2.06989 R5 2.77825 0.00838 0.02316 -0.00060 0.02269 2.80094 R6 1.92962 0.00031 0.00124 -0.00062 0.00062 1.93024 R7 2.92997 0.00496 0.01478 0.00381 0.01836 2.94833 R8 2.08962 -0.00578 -0.01279 -0.01054 -0.02333 2.06629 R9 2.09204 -0.00527 -0.01070 -0.01099 -0.02168 2.07035 R10 2.86978 0.00240 0.01285 -0.00293 0.00981 2.87958 R11 2.92633 0.00300 0.00684 0.00027 0.00714 2.93347 R12 2.08912 -0.00647 -0.01451 -0.01161 -0.02612 2.06300 R13 2.61911 0.03323 0.06335 0.01350 0.07697 2.69608 R14 2.57876 0.01304 0.03501 -0.01290 0.02216 2.60091 R15 2.86638 0.00186 0.01049 0.00202 0.01263 2.87900 R16 2.57828 0.01298 0.03468 -0.01248 0.02227 2.60055 R17 2.92888 0.00356 0.00861 -0.00372 0.00468 2.93356 R18 2.08918 -0.00650 -0.01447 -0.01183 -0.02630 2.06288 R19 2.09107 -0.00620 -0.01432 -0.01064 -0.02495 2.06612 R20 2.08905 -0.00553 -0.01297 -0.00900 -0.02197 2.06708 R21 2.63285 0.02640 0.06156 -0.00842 0.05309 2.68593 R22 2.06815 -0.00509 -0.01149 -0.00803 -0.01952 2.04863 R23 2.66580 0.03005 0.07431 -0.00967 0.06449 2.73029 R24 2.49610 0.04077 0.06796 -0.00558 0.06236 2.55846 R25 2.63301 0.02638 0.06167 -0.00880 0.05281 2.68582 R26 2.49608 0.04076 0.06794 -0.00560 0.06232 2.55840 R27 2.06820 -0.00508 -0.01145 -0.00802 -0.01947 2.04873 R28 2.45326 0.02548 0.04303 -0.00683 0.03622 2.48948 R29 2.62135 0.03014 0.05910 0.00119 0.06033 2.68168 R30 2.07516 -0.00496 -0.00748 -0.01330 -0.02078 2.05438 R31 2.45324 0.02548 0.04302 -0.00681 0.03624 2.48948 R32 2.07517 -0.00496 -0.00748 -0.01330 -0.02078 2.05439 A1 1.97724 0.00374 0.01166 0.00262 0.01410 1.99133 A2 1.87828 -0.00150 -0.00568 0.01359 0.00716 1.88545 A3 1.89989 -0.00124 -0.00378 -0.01493 -0.01885 1.88104 A4 1.92672 0.00149 0.00815 0.01817 0.02565 1.95237 A5 1.90816 -0.00301 -0.01048 -0.01725 -0.02737 1.88079 A6 1.87028 0.00037 -0.00039 -0.00242 -0.00251 1.86777 A7 1.97170 -0.00513 -0.01426 0.00210 -0.01238 1.95931 A8 1.88653 -0.00329 -0.01398 -0.00761 -0.02456 1.86196 A9 1.74588 0.01064 0.04121 0.12117 0.16258 1.90846 A10 1.97049 0.00285 0.00697 0.00783 0.01490 1.98539 A11 1.88060 -0.00101 -0.00407 -0.00003 -0.00487 1.87573 A12 1.90850 -0.00096 0.00220 -0.00960 -0.00731 1.90119 A13 1.92034 0.00040 0.00372 0.02304 0.02684 1.94718 A14 1.91216 -0.00168 -0.00770 -0.02125 -0.02916 1.88299 A15 1.86880 0.00029 -0.00141 -0.00006 -0.00122 1.86758 A16 1.91563 0.00104 0.00537 0.00570 0.01103 1.92667 A17 1.87150 -0.00172 -0.00405 0.00624 0.00185 1.87335 A18 1.96903 -0.00120 -0.00535 -0.03294 -0.03810 1.93093 A19 1.73714 0.00239 0.00405 0.01118 0.01524 1.75239 A20 1.98171 -0.00149 -0.00327 0.00275 -0.00086 1.98085 A21 1.97294 0.00138 0.00446 0.01312 0.01739 1.99033 A22 1.90570 -0.00407 -0.00798 -0.00960 -0.01758 1.88812 A23 2.26224 0.00302 0.00660 0.00811 0.01476 2.27700 A24 2.11516 0.00105 0.00136 0.00144 0.00276 2.11792 A25 1.90290 -0.00451 -0.00993 -0.00479 -0.01451 1.88839 A26 2.11643 0.00112 0.00224 -0.00154 0.00056 2.11699 A27 2.26378 0.00339 0.00767 0.00626 0.01384 2.27762 A28 1.91451 0.00108 0.00459 0.00929 0.01384 1.92835 A29 1.86880 -0.00243 -0.00593 0.00559 -0.00028 1.86852 A30 1.97133 -0.00080 -0.00375 -0.03544 -0.03918 1.93215 A31 1.73929 0.00272 0.00554 0.00718 0.01253 1.75182 A32 1.98306 -0.00132 -0.00234 0.00458 0.00201 1.98506 A33 1.97065 0.00108 0.00287 0.01475 0.01738 1.98803 A34 1.75145 0.00337 0.00586 -0.01234 -0.00654 1.74492 A35 1.93511 0.00013 0.00184 0.00657 0.00839 1.94350 A36 1.97849 -0.00209 -0.00474 -0.00165 -0.00648 1.97201 A37 1.93368 -0.00008 0.00085 0.00898 0.00987 1.94355 A38 1.98009 -0.00195 -0.00363 -0.00566 -0.00941 1.97069 A39 1.88380 0.00071 0.00019 0.00382 0.00406 1.88786 A40 2.07413 -0.00002 0.00454 -0.00349 0.00085 2.07499 A41 2.10296 0.00448 0.00947 0.02697 0.03654 2.13949 A42 2.10609 -0.00446 -0.01401 -0.02347 -0.03739 2.06870 A43 2.09303 -0.00107 -0.00650 0.00426 -0.00192 2.09110 A44 2.10092 -0.00086 0.00942 -0.02845 -0.01817 2.08276 A45 2.08923 0.00192 -0.00293 0.02420 0.02010 2.10932 A46 2.09309 -0.00108 -0.00646 0.00381 -0.00235 2.09074 A47 2.08928 0.00195 -0.00289 0.02447 0.02041 2.10969 A48 2.10081 -0.00088 0.00934 -0.02827 -0.01806 2.08275 A49 2.07452 0.00000 0.00481 -0.00448 0.00010 2.07462 A50 2.10279 0.00450 0.00936 0.02770 0.03716 2.13995 A51 2.10587 -0.00450 -0.01416 -0.02321 -0.03726 2.06861 A52 2.07766 -0.00697 -0.00193 -0.03801 -0.04190 2.03576 A53 2.10975 0.00535 0.00637 0.02279 0.02785 2.13760 A54 2.05799 -0.00273 -0.00134 -0.01490 -0.01569 2.04230 A55 2.11544 -0.00262 -0.00504 -0.00796 -0.01245 2.10298 A56 2.10979 0.00536 0.00640 0.02286 0.02795 2.13774 A57 2.11542 -0.00263 -0.00505 -0.00800 -0.01251 2.10291 A58 2.05797 -0.00274 -0.00135 -0.01492 -0.01573 2.04224 A59 2.07766 -0.00697 -0.00193 -0.03793 -0.04180 2.03586 D1 0.81749 0.00034 -0.00066 -0.03059 -0.03114 0.78635 D2 -1.09755 -0.00794 -0.03500 -0.17214 -0.20629 -1.30384 D3 2.95245 0.00359 0.01311 0.00378 0.01674 2.96919 D4 1.03741 -0.00469 -0.02123 -0.13777 -0.15841 0.87900 D5 -1.30929 0.00258 0.00759 0.00044 0.00782 -1.30147 D6 3.05885 -0.00570 -0.02675 -0.14112 -0.16733 2.89152 D7 0.80895 0.00211 0.00362 0.01858 0.02240 0.83135 D8 -1.06262 -0.00033 -0.00196 0.00370 0.00201 -1.06061 D9 3.04048 0.00061 0.00130 0.00455 0.00587 3.04635 D10 -1.29883 0.00039 -0.00269 -0.01385 -0.01669 -1.31552 D11 3.11279 -0.00205 -0.00828 -0.02873 -0.03708 3.07570 D12 0.93270 -0.00111 -0.00501 -0.02789 -0.03322 0.89948 D13 2.93111 0.00088 -0.00079 -0.01122 -0.01179 2.91932 D14 1.05954 -0.00156 -0.00637 -0.02610 -0.03218 1.02736 D15 -1.12055 -0.00063 -0.00311 -0.02525 -0.02832 -1.14886 D16 -0.81478 0.00034 0.00255 0.03131 0.03338 -0.78140 D17 -2.93898 -0.00128 -0.00375 -0.00267 -0.00703 -2.94601 D18 1.31876 -0.00055 -0.00101 0.00249 0.00084 1.31960 D19 1.18667 0.00037 0.00387 0.08971 0.09482 1.28149 D20 -0.93753 -0.00125 -0.00242 0.05573 0.05441 -0.88312 D21 -2.96298 -0.00053 0.00032 0.06089 0.06228 -2.90070 D22 -0.80995 -0.00261 -0.00432 -0.02643 -0.03076 -0.84071 D23 1.06092 -0.00022 0.00078 -0.00817 -0.00737 1.05355 D24 -3.03882 -0.00052 -0.00014 -0.00906 -0.00924 -3.04806 D25 1.29166 -0.00170 -0.00229 -0.00500 -0.00693 1.28474 D26 -3.12065 0.00068 0.00281 0.01327 0.01646 -3.10419 D27 -0.93720 0.00038 0.00189 0.01237 0.01459 -0.92261 D28 -2.94144 -0.00212 -0.00639 -0.00414 -0.01049 -2.95192 D29 -1.07056 0.00027 -0.00129 0.01413 0.01290 -1.05766 D30 1.11288 -0.00003 -0.00222 0.01324 0.01103 1.12391 D31 1.47110 0.00031 -0.00064 0.00908 0.00846 1.47956 D32 -1.65694 0.00046 0.00064 0.01302 0.01361 -1.64333 D33 -0.48888 0.00078 0.00028 -0.00484 -0.00455 -0.49343 D34 2.66626 0.00094 0.00156 -0.00090 0.00060 2.66686 D35 -2.59030 -0.00162 -0.00595 -0.02832 -0.03418 -2.62447 D36 0.56485 -0.00146 -0.00468 -0.02438 -0.02902 0.53582 D37 -1.22954 0.00020 -0.00096 -0.00509 -0.00609 -1.23563 D38 3.00953 -0.00151 -0.00568 -0.01154 -0.01732 2.99222 D39 0.88759 -0.00103 -0.00391 -0.02021 -0.02418 0.86341 D40 0.76475 0.00178 0.00532 0.00782 0.01313 0.77789 D41 -1.27936 0.00007 0.00060 0.00138 0.00191 -1.27745 D42 2.88188 0.00055 0.00237 -0.00729 -0.00495 2.87693 D43 2.87256 0.00207 0.00584 0.02360 0.02967 2.90223 D44 0.82844 0.00035 0.00112 0.01715 0.01845 0.84689 D45 -1.29350 0.00083 0.00289 0.00848 0.01158 -1.28192 D46 -0.00015 0.00000 -0.00010 -0.00202 -0.00216 -0.00230 D47 -3.12944 0.00014 0.00107 0.00336 0.00428 -3.12516 D48 3.12924 -0.00011 -0.00120 -0.00550 -0.00662 3.12263 D49 -0.00005 0.00002 -0.00003 -0.00012 -0.00018 -0.00023 D50 3.12895 -0.00021 -0.00145 -0.00432 -0.00573 3.12322 D51 -0.00898 -0.00027 -0.00142 -0.00780 -0.00928 -0.01826 D52 0.00232 0.00000 0.00001 0.00010 0.00012 0.00244 D53 -3.13562 -0.00007 0.00004 -0.00339 -0.00343 -3.13905 D54 -1.46873 0.00025 0.00228 -0.00416 -0.00213 -1.47086 D55 0.48884 -0.00086 -0.00031 0.00839 0.00817 0.49701 D56 2.58946 0.00147 0.00537 0.03224 0.03755 2.62701 D57 1.65919 0.00007 0.00092 -0.01022 -0.00951 1.64967 D58 -2.66642 -0.00103 -0.00167 0.00233 0.00079 -2.66563 D59 -0.56581 0.00129 0.00401 0.02619 0.03017 -0.53564 D60 -0.00227 -0.00002 0.00002 0.00008 0.00013 -0.00214 D61 3.13554 0.00005 -0.00009 0.00286 0.00285 3.13839 D62 -3.12875 0.00021 0.00159 0.00679 0.00842 -3.12032 D63 0.00907 0.00028 0.00148 0.00958 0.01114 0.02021 D64 1.22686 -0.00048 -0.00089 0.00830 0.00747 1.23434 D65 -3.01115 0.00139 0.00456 0.01297 0.01760 -2.99355 D66 -0.88912 0.00086 0.00284 0.02058 0.02346 -0.86566 D67 -0.76620 -0.00200 -0.00632 -0.00666 -0.01290 -0.77910 D68 1.27897 -0.00013 -0.00087 -0.00199 -0.00277 1.27620 D69 -2.88218 -0.00066 -0.00259 0.00563 0.00308 -2.87910 D70 -2.87583 -0.00255 -0.00811 -0.02295 -0.03117 -2.90700 D71 -0.83066 -0.00068 -0.00266 -0.01828 -0.02105 -0.85170 D72 1.29138 -0.00121 -0.00437 -0.01067 -0.01519 1.27619 D73 0.00228 0.00000 0.00000 -0.00002 -0.00003 0.00225 D74 3.13950 -0.00001 -0.00063 0.00197 0.00136 3.14087 D75 -3.13553 -0.00008 0.00006 -0.00292 -0.00280 -3.13833 D76 0.00169 -0.00010 -0.00057 -0.00094 -0.00140 0.00029 D77 -0.00004 0.00001 -0.00003 0.00001 -0.00003 -0.00007 D78 3.13726 -0.00003 -0.00059 0.00183 0.00132 3.13858 D79 -3.13729 0.00003 0.00057 -0.00183 -0.00135 -3.13864 D80 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 D81 -3.01606 -0.00336 -0.01317 -0.08884 -0.10178 -3.11784 D82 0.12117 -0.00339 -0.01380 -0.08691 -0.10043 0.02074 D83 -0.00225 -0.00001 0.00003 -0.00005 0.00000 -0.00225 D84 3.13568 0.00008 0.00005 0.00355 0.00356 3.13924 D85 -3.13951 0.00002 0.00062 -0.00201 -0.00143 -3.14095 D86 -0.00158 0.00010 0.00064 0.00159 0.00213 0.00054 D87 -0.12117 0.00339 0.01379 0.08691 0.10043 -0.02074 D88 3.01610 0.00336 0.01320 0.08883 0.10181 3.11792 D89 0.12263 -0.00317 -0.01319 -0.08800 -0.10153 0.02110 D90 -3.02258 -0.00390 -0.01613 -0.10770 -0.12401 3.13660 D91 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 D92 3.13786 -0.00075 -0.00304 -0.02037 -0.02325 3.11462 D93 -3.13785 0.00075 0.00305 0.02035 0.02324 -3.11461 D94 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D95 -0.12265 0.00317 0.01318 0.08801 0.10154 -0.02111 D96 3.02257 0.00390 0.01613 0.10770 0.12401 -3.13660 Item Value Threshold Converged? Maximum Force 0.040773 0.000450 NO RMS Force 0.007574 0.000300 NO Maximum Displacement 0.340907 0.001800 NO RMS Displacement 0.062102 0.001200 NO Predicted change in Energy=-1.235082D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033992 0.088046 -0.017228 2 7 0 0.013246 0.140374 1.453786 3 6 0 1.374652 0.082069 2.036948 4 6 0 2.290578 -1.001353 1.387737 5 6 0 1.555690 -2.333204 1.297680 6 6 0 0.776880 -2.331966 0.102300 7 6 0 0.989806 -0.998376 -0.602869 8 6 0 2.423606 -0.652132 -0.118936 9 1 0 3.171910 -1.280990 -0.608807 10 1 0 2.690730 0.394232 -0.292957 11 1 0 0.890897 -1.054690 -1.688548 12 6 0 -0.014273 -3.405777 -0.236520 13 6 0 -0.046900 -4.534202 0.627069 14 6 0 0.741704 -4.535245 1.837673 15 6 0 1.545574 -3.407691 2.157738 16 1 0 2.127318 -3.429510 3.072321 17 7 0 0.724109 -5.597057 2.677404 18 6 0 -0.060089 -6.601479 2.343262 19 6 0 -0.834692 -6.600533 1.154234 20 7 0 -0.822821 -5.595261 0.302902 21 1 0 -1.452068 -7.457728 0.897467 22 1 0 -0.075276 -7.459366 3.010835 23 1 0 -0.616457 -3.425939 -1.137747 24 1 0 3.244210 -1.065275 1.915276 25 1 0 1.264276 -0.077312 3.113059 26 1 0 1.859685 1.055580 1.905328 27 1 0 -0.524604 -0.668981 1.768434 28 1 0 -0.994383 -0.043550 -0.365812 29 1 0 0.373654 1.063496 -0.381781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.472091 0.000000 3 C 2.452967 1.482195 0.000000 4 C 2.872786 2.548361 1.560192 0.000000 5 C 3.147539 2.919262 2.532357 1.523810 0.000000 6 C 2.534291 2.919267 3.150835 2.390431 1.426703 7 C 1.561048 2.545634 2.878211 2.377925 2.390413 8 C 2.503690 2.985189 2.507426 1.552325 2.363489 9 H 3.474299 4.031343 3.476792 2.200256 2.711828 10 H 2.688500 3.206942 2.694061 2.220925 3.355197 11 H 2.198509 3.474581 3.924991 3.380160 3.315737 12 C 3.501031 3.928496 4.388945 3.705645 2.443147 13 C 4.667637 4.747498 5.031751 4.303887 2.803999 14 C 5.031535 4.747572 4.664753 3.884566 2.408973 15 C 4.385834 3.928402 3.496030 2.634084 1.376344 16 H 5.128404 4.453428 3.737605 2.959802 2.162867 17 N 6.329115 5.909372 5.752031 5.023700 3.639767 18 C 7.094400 6.800672 6.842670 6.148177 4.682111 19 C 6.845731 6.800630 7.093487 6.416593 4.893323 20 N 5.756439 5.909404 6.329919 5.654566 4.157874 21 H 7.744917 7.758079 8.132484 7.478806 5.955462 22 H 8.132929 7.758111 7.741058 7.066658 5.645572 23 H 3.745228 4.453219 5.133159 4.550554 3.441453 24 H 3.920488 3.479323 2.196918 1.091695 2.200038 25 H 3.367439 2.089413 1.093436 2.209952 2.910253 26 H 2.822322 2.109699 1.095584 2.164380 3.456227 27 H 2.018343 1.021441 2.059939 2.860184 2.705342 28 H 1.093792 2.088081 3.376590 3.844904 3.809540 29 H 1.095341 2.085990 2.795612 3.327070 3.969304 6 7 8 9 10 6 C 0.000000 7 C 1.523503 0.000000 8 C 2.362730 1.552372 0.000000 9 H 2.710423 2.200337 1.093341 0.000000 10 H 3.354282 2.220032 1.093854 1.771345 0.000000 11 H 2.202629 1.091629 2.230456 2.533786 2.699342 12 C 1.376151 2.634001 3.679625 3.847737 4.664793 13 C 2.409115 3.884529 4.661587 4.740413 5.712313 14 C 2.804852 4.304328 4.662154 4.741450 5.712971 15 C 2.443952 3.706025 3.680664 3.849882 4.666038 16 H 3.442282 4.550974 4.240959 4.388395 5.124796 17 N 4.158697 5.654966 5.929594 5.951415 6.970379 18 C 4.893993 6.416910 6.901152 6.889712 7.965967 19 C 4.682349 6.148200 6.900793 6.889029 7.965532 20 N 3.639832 5.023683 5.928892 5.949960 6.969513 21 H 5.645700 7.066610 7.897472 7.861432 8.957296 22 H 5.956171 7.479147 7.897994 7.862465 8.957948 23 H 2.162378 2.959600 4.239571 4.385466 5.122974 24 H 3.313473 3.380513 2.232061 2.534315 2.704218 25 H 3.792848 3.838205 3.481416 4.352034 3.722643 26 H 3.987336 3.356557 2.707754 3.674557 2.441408 27 H 2.689867 2.832846 3.500627 4.437347 3.964609 28 H 2.931442 2.214700 3.480512 4.352965 3.711740 29 H 3.453417 2.163294 2.686032 3.657649 2.413430 11 12 13 14 15 11 H 0.000000 12 C 2.907805 0.000000 13 C 4.283521 1.421335 0.000000 14 C 4.956891 2.479814 1.444805 0.000000 15 C 4.556219 2.857551 2.479506 1.421277 0.000000 16 H 5.462086 3.941497 3.453523 2.160308 1.084142 17 N 6.302575 3.719928 2.434746 1.353847 2.395450 18 C 6.922914 4.107297 2.686844 2.273283 3.579505 19 C 6.466487 3.579630 2.273377 2.686546 4.106937 20 N 5.245903 2.395531 1.353878 2.434521 3.719566 21 H 7.292178 4.446514 3.254937 3.773265 5.193933 22 H 8.002348 5.194287 3.773557 3.254880 4.446459 23 H 2.863271 1.084086 2.160374 3.453735 3.941438 24 H 4.304154 4.552569 4.952205 4.278931 2.903629 25 H 4.914276 4.892141 5.269079 4.666140 3.476089 26 H 4.278754 5.291780 6.042737 5.701911 4.481425 27 H 3.755415 3.430791 4.058429 4.068948 3.455102 28 H 2.515216 3.504555 4.695689 5.295722 4.912956 29 H 2.542025 4.488428 5.703408 6.033850 5.273904 16 17 18 19 20 16 H 0.000000 17 N 2.612128 0.000000 18 C 3.921436 1.317377 0.000000 19 C 4.744254 2.399349 1.419084 0.000000 20 N 4.589496 2.833947 2.399438 1.317375 0.000000 21 H 5.811069 3.371353 2.181992 1.087136 2.053835 22 H 4.592922 2.053871 1.087131 2.182035 3.371440 23 H 5.025235 4.589798 4.744579 3.921588 2.612282 24 H 2.859337 5.241068 6.461510 6.917782 6.297719 25 H 3.461753 5.563197 6.701589 7.127067 6.534579 26 H 4.642148 6.792880 7.906193 8.151067 7.348285 27 H 4.043926 5.164440 5.978356 5.971324 5.148297 28 H 5.747217 6.561693 7.156705 6.732761 5.594472 29 H 5.932391 7.337874 8.146523 7.909285 6.799955 21 22 23 24 25 21 H 0.000000 22 H 2.522278 0.000000 23 H 4.593001 5.811381 0.000000 24 H 7.997150 7.287224 5.458794 0.000000 25 H 8.170551 7.503304 5.728858 2.516127 0.000000 26 H 9.190207 8.801734 5.956139 2.532792 1.759708 27 H 6.906943 6.917716 4.006886 3.792436 2.314775 28 H 7.534944 8.200051 3.489880 4.920666 4.147918 29 H 8.808007 9.184256 4.659059 4.248321 3.782666 26 27 28 29 26 H 0.000000 27 H 2.945791 0.000000 28 H 3.809444 2.273073 0.000000 29 H 2.727493 2.903750 1.759923 0.000000 Stoichiometry C13H13N3 Framework group C1[X(C13H13N3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.820446 1.222330 0.786896 2 7 0 2.644461 0.001317 1.590145 3 6 0 2.817282 -1.230633 0.784332 4 6 0 2.087020 -1.187821 -0.593740 5 6 0 0.649940 -0.712330 -0.418508 6 6 0 0.649944 0.714373 -0.418728 7 6 0 2.087008 1.190102 -0.590747 8 6 0 2.680319 0.002123 -1.394829 9 1 0 2.323856 0.003378 -2.428428 10 1 0 3.774048 0.003013 -1.411272 11 1 0 2.173329 2.153617 -1.096555 12 6 0 -0.514834 1.429230 -0.257285 13 6 0 -1.736679 0.722522 -0.090394 14 6 0 -1.736510 -0.722283 -0.090013 15 6 0 -0.514311 -1.428321 -0.256645 16 1 0 -0.537654 -2.512196 -0.250893 17 7 0 -2.887261 -1.417150 0.070712 18 6 0 -3.984454 -0.709947 0.248235 19 6 0 -3.984708 0.709137 0.247882 20 7 0 -2.887868 1.416797 0.070012 21 1 0 -4.913284 1.260564 0.372537 22 1 0 -4.912786 -1.261714 0.373161 23 1 0 -0.538594 2.513038 -0.251206 24 1 0 2.167978 -2.150531 -1.102104 25 1 0 2.476476 -2.072057 1.393806 26 1 0 3.885309 -1.384312 0.594575 27 1 0 1.694330 0.030647 1.963951 28 1 0 2.507300 2.075746 1.395174 29 1 0 3.891590 1.343173 0.592424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4091404 0.3571058 0.3247754 Standard basis: 6-31G(d) (6D, 7F) There are 266 symmetry adapted cartesian basis functions of A symmetry. There are 266 symmetry adapted basis functions of A symmetry. 266 basis functions, 500 primitive gaussians, 266 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1059.7834247989 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 266 RedAO= T EigKep= 3.33D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-13362/300795/Gau-32612.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001301 -0.001948 0.000260 Ang= 0.27 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=640286284. 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) = -667.459574013 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001386191 0.001328781 0.001702387 2 7 0.005239219 -0.001146046 -0.002847420 3 6 -0.007209665 -0.004410859 -0.001407041 4 6 -0.002636199 -0.002081546 -0.002898754 5 6 0.002577394 -0.000363589 0.005572212 6 6 -0.004337704 -0.000381688 -0.004495608 7 6 0.002053485 -0.001740294 0.003737186 8 6 -0.002893536 -0.000310057 0.001963427 9 1 0.000961670 -0.001370826 -0.000560675 10 1 0.000115783 0.001804008 -0.000021310 11 1 -0.000734464 0.000139990 -0.002289321 12 6 0.003341878 0.004620659 0.002159295 13 6 0.005700636 0.004226445 0.005548038 14 6 -0.002768232 0.004371751 -0.007466558 15 6 -0.000569617 0.004777719 -0.004167814 16 1 0.000731879 -0.000635740 0.001337178 17 7 0.000057244 -0.003073738 0.004613284 18 6 -0.000106319 -0.001363867 -0.002721310 19 6 0.002421906 -0.001393544 0.001189512 20 7 -0.004202477 -0.003042414 -0.001941237 21 1 -0.001138753 -0.001202191 0.000734835 22 1 -0.001133200 -0.001203495 0.000742471 23 1 -0.000958578 -0.000685298 -0.001241254 24 1 0.001986816 0.000397906 0.001398001 25 1 0.000478142 -0.001561905 0.001191620 26 1 -0.000914003 0.002214668 -0.000799357 27 1 0.003205785 0.002054814 0.003277391 28 1 -0.000813819 -0.001933090 -0.000449125 29 1 0.000158539 0.001963445 -0.001860054 ------------------------------------------------------------------- Cartesian Forces: Max 0.007466558 RMS 0.002725979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007143240 RMS 0.001354803 Search for a local minimum. Step number 3 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.45D-02 DEPred=-1.24D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.60D-01 DXNew= 8.4853D-01 1.6794D+00 Trust test= 1.17D+00 RLast= 5.60D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00882 0.00934 0.01345 0.01674 0.01811 Eigenvalues --- 0.02132 0.02477 0.02834 0.02847 0.02855 Eigenvalues --- 0.02861 0.02898 0.02915 0.03010 0.03114 Eigenvalues --- 0.03176 0.03392 0.03528 0.04044 0.04202 Eigenvalues --- 0.04461 0.04818 0.05051 0.05442 0.05540 Eigenvalues --- 0.05674 0.06256 0.06731 0.07523 0.07883 Eigenvalues --- 0.08671 0.09231 0.09660 0.09771 0.10386 Eigenvalues --- 0.11980 0.13523 0.15735 0.15996 0.16000 Eigenvalues --- 0.16026 0.17855 0.18069 0.22370 0.23109 Eigenvalues --- 0.24076 0.24404 0.24966 0.24998 0.25285 Eigenvalues --- 0.26004 0.26796 0.28611 0.29139 0.30912 Eigenvalues --- 0.31825 0.31915 0.31956 0.31993 0.32023 Eigenvalues --- 0.32041 0.32054 0.32195 0.33256 0.33263 Eigenvalues --- 0.33334 0.33349 0.35093 0.36786 0.44268 Eigenvalues --- 0.44885 0.49691 0.50815 0.53170 0.55902 Eigenvalues --- 0.56867 0.60168 0.70205 0.70548 0.75304 Eigenvalues --- 0.77219 RFO step: Lambda=-1.38736591D-03 EMin= 8.82235056D-03 Quartic linear search produced a step of -0.02555. Iteration 1 RMS(Cart)= 0.01273519 RMS(Int)= 0.00018092 Iteration 2 RMS(Cart)= 0.00018312 RMS(Int)= 0.00005121 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78185 -0.00009 -0.00050 0.00176 0.00128 2.78313 R2 2.94995 -0.00102 -0.00057 -0.00286 -0.00345 2.94651 R3 2.06697 0.00114 0.00058 0.00212 0.00270 2.06967 R4 2.06989 0.00242 0.00051 0.00613 0.00664 2.07654 R5 2.80094 -0.00714 -0.00058 -0.01754 -0.01814 2.78280 R6 1.93024 -0.00231 -0.00002 -0.00501 -0.00503 1.92521 R7 2.94833 -0.00143 -0.00047 -0.00306 -0.00351 2.94483 R8 2.06629 0.00135 0.00060 0.00272 0.00332 2.06961 R9 2.07035 0.00166 0.00055 0.00375 0.00430 2.07465 R10 2.87958 -0.00282 -0.00025 -0.00689 -0.00710 2.87248 R11 2.93347 -0.00070 -0.00018 -0.00448 -0.00471 2.92876 R12 2.06300 0.00239 0.00067 0.00572 0.00638 2.06939 R13 2.69608 0.00214 -0.00197 0.00914 0.00720 2.70328 R14 2.60091 -0.00377 -0.00057 -0.00486 -0.00543 2.59548 R15 2.87900 -0.00221 -0.00032 -0.00647 -0.00682 2.87219 R16 2.60055 -0.00343 -0.00057 -0.00431 -0.00489 2.59566 R17 2.93356 -0.00133 -0.00012 -0.00425 -0.00436 2.92920 R18 2.06288 0.00234 0.00067 0.00555 0.00622 2.06910 R19 2.06612 0.00170 0.00064 0.00371 0.00434 2.07046 R20 2.06708 0.00176 0.00056 0.00402 0.00459 2.07167 R21 2.68593 0.00133 -0.00136 0.00557 0.00421 2.69015 R22 2.04863 0.00158 0.00050 0.00344 0.00393 2.05256 R23 2.73029 -0.00457 -0.00165 -0.00412 -0.00578 2.72450 R24 2.55846 0.00686 -0.00159 0.01272 0.01111 2.56957 R25 2.68582 0.00137 -0.00135 0.00566 0.00432 2.69014 R26 2.55840 0.00687 -0.00159 0.01273 0.01113 2.56953 R27 2.04873 0.00153 0.00050 0.00331 0.00381 2.05254 R28 2.48948 0.00240 -0.00093 0.00526 0.00434 2.49383 R29 2.68168 -0.00151 -0.00154 0.00100 -0.00052 2.68116 R30 2.05438 0.00142 0.00053 0.00292 0.00346 2.05784 R31 2.48948 0.00239 -0.00093 0.00524 0.00432 2.49380 R32 2.05439 0.00142 0.00053 0.00292 0.00345 2.05784 A1 1.99133 -0.00132 -0.00036 -0.00239 -0.00287 1.98846 A2 1.88545 0.00131 -0.00018 -0.00329 -0.00360 1.88185 A3 1.88104 0.00059 0.00048 0.01477 0.01530 1.89634 A4 1.95237 -0.00131 -0.00066 -0.01404 -0.01467 1.93770 A5 1.88079 0.00077 0.00070 0.00326 0.00389 1.88467 A6 1.86777 0.00009 0.00006 0.00325 0.00331 1.87108 A7 1.95931 0.00162 0.00032 0.01349 0.01381 1.97312 A8 1.86196 0.00221 0.00063 0.02269 0.02361 1.88558 A9 1.90846 -0.00312 -0.00415 -0.02398 -0.02834 1.88012 A10 1.98539 0.00050 -0.00038 0.00307 0.00257 1.98796 A11 1.87573 0.00080 0.00012 0.00636 0.00656 1.88228 A12 1.90119 -0.00169 0.00019 -0.01655 -0.01632 1.88487 A13 1.94718 -0.00094 -0.00069 -0.00609 -0.00678 1.94040 A14 1.88299 0.00080 0.00075 0.00593 0.00673 1.88972 A15 1.86758 0.00049 0.00003 0.00711 0.00714 1.87472 A16 1.92667 -0.00097 -0.00028 -0.00531 -0.00559 1.92108 A17 1.87335 -0.00023 -0.00005 -0.00140 -0.00146 1.87189 A18 1.93093 0.00028 0.00097 -0.00517 -0.00419 1.92674 A19 1.75239 0.00073 -0.00039 0.00520 0.00479 1.75718 A20 1.98085 0.00022 0.00002 0.00437 0.00437 1.98523 A21 1.99033 -0.00007 -0.00044 0.00277 0.00232 1.99265 A22 1.88812 -0.00056 0.00045 -0.00159 -0.00114 1.88698 A23 2.27700 0.00091 -0.00038 0.00323 0.00286 2.27986 A24 2.11792 -0.00036 -0.00007 -0.00162 -0.00170 2.11622 A25 1.88839 -0.00016 0.00037 -0.00174 -0.00142 1.88697 A26 2.11699 -0.00046 -0.00001 -0.00124 -0.00125 2.11575 A27 2.27762 0.00063 -0.00035 0.00305 0.00273 2.28035 A28 1.92835 -0.00041 -0.00035 -0.00583 -0.00622 1.92213 A29 1.86852 -0.00040 0.00001 0.00041 0.00042 1.86893 A30 1.93215 -0.00006 0.00100 -0.00591 -0.00489 1.92726 A31 1.75182 0.00046 -0.00032 0.00575 0.00544 1.75726 A32 1.98506 -0.00015 -0.00005 0.00050 0.00042 1.98548 A33 1.98803 0.00057 -0.00044 0.00596 0.00549 1.99352 A34 1.74492 0.00009 0.00017 0.00134 0.00150 1.74641 A35 1.94350 -0.00038 -0.00021 -0.00216 -0.00235 1.94114 A36 1.97201 0.00014 0.00017 -0.00148 -0.00132 1.97069 A37 1.94355 0.00014 -0.00025 -0.00113 -0.00139 1.94216 A38 1.97069 -0.00028 0.00024 -0.00109 -0.00084 1.96985 A39 1.88786 0.00027 -0.00010 0.00405 0.00394 1.89181 A40 2.07499 0.00045 -0.00002 0.00207 0.00202 2.07701 A41 2.13949 0.00044 -0.00093 0.00504 0.00409 2.14359 A42 2.06870 -0.00088 0.00096 -0.00710 -0.00616 2.06254 A43 2.09110 -0.00008 0.00005 -0.00089 -0.00084 2.09026 A44 2.08276 0.00042 0.00046 0.00047 0.00093 2.08368 A45 2.10932 -0.00034 -0.00051 0.00044 -0.00009 2.10924 A46 2.09074 -0.00001 0.00006 -0.00058 -0.00052 2.09023 A47 2.10969 -0.00043 -0.00052 0.00008 -0.00045 2.10924 A48 2.08275 0.00044 0.00046 0.00051 0.00097 2.08372 A49 2.07462 0.00046 0.00000 0.00224 0.00223 2.07685 A50 2.13995 0.00038 -0.00095 0.00466 0.00369 2.14364 A51 2.06861 -0.00084 0.00095 -0.00690 -0.00596 2.06265 A52 2.03576 0.00047 0.00107 -0.00069 0.00042 2.03618 A53 2.13760 -0.00005 -0.00071 0.00089 0.00015 2.13775 A54 2.04230 0.00090 0.00040 0.00493 0.00521 2.04751 A55 2.10298 -0.00083 0.00032 -0.00526 -0.00506 2.09792 A56 2.13774 -0.00008 -0.00071 0.00075 0.00000 2.13774 A57 2.10291 -0.00081 0.00032 -0.00518 -0.00498 2.09792 A58 2.04224 0.00091 0.00040 0.00500 0.00528 2.04752 A59 2.03586 0.00045 0.00107 -0.00079 0.00032 2.03618 D1 0.78635 0.00027 0.00080 -0.02216 -0.02138 0.76497 D2 -1.30384 0.00173 0.00527 -0.01516 -0.01005 -1.31388 D3 2.96919 -0.00137 -0.00043 -0.04475 -0.04517 2.92402 D4 0.87900 0.00009 0.00405 -0.03775 -0.03383 0.84517 D5 -1.30147 -0.00030 -0.00020 -0.03507 -0.03526 -1.33672 D6 2.89152 0.00117 0.00428 -0.02807 -0.02392 2.86761 D7 0.83135 0.00059 -0.00057 0.01888 0.01826 0.84962 D8 -1.06061 0.00044 -0.00005 0.01463 0.01455 -1.04606 D9 3.04635 0.00004 -0.00015 0.01070 0.01056 3.05691 D10 -1.31552 0.00089 0.00043 0.03626 0.03661 -1.27891 D11 3.07570 0.00074 0.00095 0.03202 0.03290 3.10860 D12 0.89948 0.00034 0.00085 0.02809 0.02891 0.92839 D13 2.91932 0.00106 0.00030 0.03827 0.03852 2.95784 D14 1.02736 0.00091 0.00082 0.03403 0.03481 1.06217 D15 -1.14886 0.00050 0.00072 0.03010 0.03082 -1.11805 D16 -0.78140 -0.00032 -0.00085 0.01968 0.01890 -0.76250 D17 -2.94601 -0.00004 0.00018 0.02071 0.02098 -2.92503 D18 1.31960 -0.00018 -0.00002 0.01747 0.01756 1.33716 D19 1.28149 0.00139 -0.00242 0.04060 0.03801 1.31950 D20 -0.88312 0.00167 -0.00139 0.04164 0.04010 -0.84302 D21 -2.90070 0.00153 -0.00159 0.03840 0.03667 -2.86402 D22 -0.84071 -0.00084 0.00079 -0.01398 -0.01317 -0.85388 D23 1.05355 -0.00055 0.00019 -0.01106 -0.01087 1.04268 D24 -3.04806 -0.00061 0.00024 -0.01188 -0.01165 -3.05971 D25 1.28474 -0.00014 0.00018 -0.00798 -0.00782 1.27692 D26 -3.10419 0.00015 -0.00042 -0.00506 -0.00552 -3.10971 D27 -0.92261 0.00009 -0.00037 -0.00589 -0.00630 -0.92891 D28 -2.95192 0.00042 0.00027 0.00082 0.00111 -2.95082 D29 -1.05766 0.00071 -0.00033 0.00374 0.00341 -1.05425 D30 1.12391 0.00065 -0.00028 0.00292 0.00263 1.12654 D31 1.47956 -0.00002 -0.00022 0.00204 0.00179 1.48135 D32 -1.64333 0.00000 -0.00035 0.00098 0.00060 -1.64273 D33 -0.49343 0.00024 0.00012 0.00301 0.00314 -0.49029 D34 2.66686 0.00026 -0.00002 0.00195 0.00194 2.66881 D35 -2.62447 -0.00024 0.00087 -0.00571 -0.00486 -2.62934 D36 0.53582 -0.00022 0.00074 -0.00677 -0.00606 0.52976 D37 -1.23563 0.00057 0.00016 -0.00296 -0.00280 -1.23843 D38 2.99222 0.00052 0.00044 -0.00150 -0.00106 2.99116 D39 0.86341 0.00036 0.00062 -0.00411 -0.00350 0.85991 D40 0.77789 -0.00027 -0.00034 -0.00707 -0.00742 0.77047 D41 -1.27745 -0.00032 -0.00005 -0.00562 -0.00567 -1.28312 D42 2.87693 -0.00049 0.00013 -0.00823 -0.00811 2.86881 D43 2.90223 0.00043 -0.00076 0.00286 0.00209 2.90432 D44 0.84689 0.00038 -0.00047 0.00431 0.00383 0.85072 D45 -1.28192 0.00021 -0.00030 0.00170 0.00139 -1.28052 D46 -0.00230 0.00016 0.00006 0.00246 0.00250 0.00020 D47 -3.12516 0.00007 -0.00011 -0.00090 -0.00101 -3.12617 D48 3.12263 0.00015 0.00017 0.00346 0.00362 3.12625 D49 -0.00023 0.00007 0.00000 0.00011 0.00011 -0.00012 D50 3.12322 0.00014 0.00015 0.00734 0.00749 3.13072 D51 -0.01826 -0.00015 0.00024 -0.00303 -0.00282 -0.02108 D52 0.00244 0.00016 0.00000 0.00615 0.00616 0.00859 D53 -3.13905 -0.00012 0.00009 -0.00422 -0.00416 3.13998 D54 -1.47086 -0.00003 0.00005 -0.00805 -0.00797 -1.47883 D55 0.49701 -0.00040 -0.00021 -0.00689 -0.00711 0.48991 D56 2.62701 0.00050 -0.00096 0.00413 0.00316 2.63017 D57 1.64967 0.00005 0.00024 -0.00435 -0.00407 1.64560 D58 -2.66563 -0.00032 -0.00002 -0.00319 -0.00322 -2.66885 D59 -0.53564 0.00058 -0.00077 0.00783 0.00705 -0.52858 D60 -0.00214 -0.00025 0.00000 -0.00636 -0.00636 -0.00850 D61 3.13839 0.00013 -0.00007 0.00522 0.00517 -3.13962 D62 -3.12032 -0.00035 -0.00022 -0.01048 -0.01069 -3.13102 D63 0.02021 0.00003 -0.00028 0.00110 0.00084 0.02105 D64 1.23434 0.00017 -0.00019 0.00453 0.00430 1.23864 D65 -2.99355 -0.00016 -0.00045 0.00230 0.00183 -2.99172 D66 -0.86566 0.00009 -0.00060 0.00596 0.00535 -0.86032 D67 -0.77910 0.00056 0.00033 0.00836 0.00869 -0.77041 D68 1.27620 0.00023 0.00007 0.00614 0.00622 1.28242 D69 -2.87910 0.00048 -0.00008 0.00980 0.00974 -2.86936 D70 -2.90700 0.00017 0.00080 0.00117 0.00194 -2.90506 D71 -0.85170 -0.00016 0.00054 -0.00105 -0.00052 -0.85222 D72 1.27619 0.00009 0.00039 0.00261 0.00299 1.27918 D73 0.00225 0.00021 0.00000 0.00625 0.00626 0.00851 D74 3.14087 0.00038 -0.00003 0.01172 0.01167 -3.13065 D75 -3.13833 -0.00016 0.00007 -0.00486 -0.00475 3.14011 D76 0.00029 0.00002 0.00004 0.00061 0.00067 0.00096 D77 -0.00007 0.00001 0.00000 -0.00009 -0.00009 -0.00016 D78 3.13858 0.00017 -0.00003 0.00548 0.00542 -3.13918 D79 -3.13864 -0.00017 0.00003 -0.00564 -0.00559 3.13896 D80 0.00001 -0.00001 0.00000 -0.00008 -0.00008 -0.00007 D81 -3.11784 -0.00062 0.00260 -0.02325 -0.02066 -3.13851 D82 0.02074 -0.00044 0.00257 -0.01772 -0.01519 0.00555 D83 -0.00225 -0.00020 0.00000 -0.00607 -0.00607 -0.00833 D84 3.13924 0.00007 -0.00009 0.00388 0.00376 -3.14019 D85 -3.14095 -0.00035 0.00004 -0.01155 -0.01150 3.13074 D86 0.00054 -0.00008 -0.00005 -0.00160 -0.00167 -0.00112 D87 -0.02074 0.00045 -0.00257 0.01783 0.01529 -0.00546 D88 3.11792 0.00061 -0.00260 0.02337 0.02078 3.13869 D89 0.02110 -0.00045 0.00259 -0.01808 -0.01551 0.00559 D90 3.13660 0.00042 0.00317 0.00694 0.01017 -3.13642 D91 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D92 3.11462 0.00092 0.00059 0.02601 0.02655 3.14116 D93 -3.11461 -0.00092 -0.00059 -0.02603 -0.02656 -3.14117 D94 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D95 -0.02111 0.00045 -0.00259 0.01807 0.01550 -0.00562 D96 -3.13660 -0.00042 -0.00317 -0.00696 -0.01019 3.13639 Item Value Threshold Converged? Maximum Force 0.007143 0.000450 NO RMS Force 0.001355 0.000300 NO Maximum Displacement 0.068878 0.001800 NO RMS Displacement 0.012746 0.001200 NO Predicted change in Energy=-7.249261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038663 0.087259 -0.024409 2 7 0 0.030431 0.153286 1.446856 3 6 0 1.378600 0.080866 2.034843 4 6 0 2.292558 -1.002442 1.387131 5 6 0 1.552082 -2.327276 1.303083 6 6 0 0.771089 -2.325077 0.104579 7 6 0 0.995691 -0.999035 -0.603412 8 6 0 2.425857 -0.652034 -0.116673 9 1 0 3.176325 -1.282865 -0.605834 10 1 0 2.691280 0.397673 -0.288414 11 1 0 0.893471 -1.057294 -1.691994 12 6 0 -0.023759 -3.394392 -0.229286 13 6 0 -0.056994 -4.525855 0.633977 14 6 0 0.730071 -4.527821 1.841933 15 6 0 1.535007 -3.398345 2.162700 16 1 0 2.118598 -3.427768 3.078284 17 7 0 0.717061 -5.597800 2.680892 18 6 0 -0.050182 -6.613680 2.333228 19 6 0 -0.824697 -6.611770 1.144473 20 7 0 -0.831254 -5.593984 0.304486 21 1 0 -1.444983 -7.470871 0.893412 22 1 0 -0.072392 -7.474250 3.000130 23 1 0 -0.625604 -3.421020 -1.133075 24 1 0 3.247516 -1.064037 1.919529 25 1 0 1.266741 -0.087918 3.111152 26 1 0 1.858754 1.059435 1.903885 27 1 0 -0.502993 -0.641674 1.795291 28 1 0 -0.991222 -0.078183 -0.358291 29 1 0 0.355239 1.063051 -0.418230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.472768 0.000000 3 C 2.456826 1.472595 0.000000 4 C 2.874010 2.540964 1.558335 0.000000 5 C 3.143668 2.913637 2.522839 1.520051 0.000000 6 C 2.524371 2.914201 3.143812 2.389387 1.430513 7 C 1.559224 2.542276 2.876316 2.375739 2.389251 8 C 2.500752 2.971739 2.502581 1.549832 2.363393 9 H 3.472782 4.021531 3.473435 2.198087 2.715312 10 H 2.683735 3.186064 2.687196 2.219629 3.354994 11 H 2.195800 3.473143 3.926841 3.382523 3.319203 12 C 3.488232 3.924080 4.378391 3.701291 2.443392 13 C 4.660841 4.750029 5.024464 4.301404 2.805455 14 C 5.025956 4.749562 4.658089 3.882847 2.410074 15 C 4.378575 3.923043 3.485071 2.629780 1.373471 16 H 5.129157 4.454880 3.734552 2.961835 2.164108 17 N 6.332359 5.921934 5.753457 5.027258 3.645812 18 C 7.104148 6.825246 6.851817 6.153822 4.690598 19 C 6.854827 6.825589 7.102018 6.421894 4.902155 20 N 5.756860 5.922721 6.330996 5.657966 4.165197 21 H 7.756863 7.785301 8.142740 7.486892 5.967143 22 H 8.144727 7.784764 7.753511 7.076656 5.657758 23 H 3.738771 4.456690 5.129887 4.551552 3.445788 24 H 3.924425 3.472021 2.194754 1.095073 2.202334 25 H 3.372033 2.087229 1.095190 2.204746 2.892276 26 H 2.824213 2.091112 1.097859 2.169461 3.453234 27 H 2.033726 1.018779 2.029740 2.848132 2.703119 28 H 1.095222 2.087080 3.371712 3.831966 3.779811 29 H 1.098857 2.100408 2.833641 3.358391 3.986184 6 7 8 9 10 6 C 0.000000 7 C 1.519897 0.000000 8 C 2.363532 1.550064 0.000000 9 H 2.715889 2.199029 1.095640 0.000000 10 H 3.354839 2.219243 1.096280 1.777704 0.000000 11 H 2.202255 1.094922 2.234743 2.538119 2.705380 12 C 1.373566 2.630016 3.678835 3.852385 4.664192 13 C 2.410271 3.883006 4.662029 4.744308 5.713576 14 C 2.805737 4.301464 4.661925 4.743991 5.713598 15 C 2.443632 3.701206 3.678503 3.851488 4.664192 16 H 3.445959 4.551324 4.243449 4.392279 5.128023 17 N 4.165456 5.657997 5.933545 5.955603 6.975674 18 C 4.902395 6.421989 6.904637 6.889559 7.971681 19 C 4.690805 6.154000 6.904712 6.889773 7.971672 20 N 3.645986 5.027481 5.933718 5.956098 6.975653 21 H 5.657952 7.076866 7.905708 7.867378 8.967685 22 H 5.967383 7.486971 7.905589 7.867044 8.967697 23 H 2.164169 2.962288 4.244027 4.393671 5.128117 24 H 3.319180 3.382332 2.234052 2.535825 2.705736 25 H 3.780217 3.834265 3.475721 4.346308 3.717817 26 H 3.984400 3.356891 2.708023 3.677098 2.436638 27 H 2.704744 2.850883 3.497696 4.440034 3.952904 28 H 2.892839 2.203605 3.473343 4.345225 3.713777 29 H 3.453356 2.167180 2.705533 3.673831 2.432419 11 12 13 14 15 11 H 0.000000 12 C 2.905659 0.000000 13 C 4.283041 1.423565 0.000000 14 C 4.955794 2.478481 1.441746 0.000000 15 C 4.555300 2.855059 2.478455 1.423562 0.000000 16 H 5.465861 3.940918 3.451613 2.160252 1.086158 17 N 6.306302 3.724642 2.436819 1.359735 2.403157 18 C 6.925772 4.114729 2.691935 2.280565 3.588911 19 C 6.469146 3.588905 2.280573 2.691951 4.114740 20 N 5.248063 2.403157 1.359758 2.436839 3.724645 21 H 7.299771 4.460719 3.266028 3.780489 5.203547 22 H 8.007887 5.203531 3.780470 3.266009 4.460720 23 H 2.864817 1.086168 2.160197 3.451599 3.940924 24 H 4.310994 4.555129 4.955463 4.282680 2.905308 25 H 4.914187 4.874083 5.252043 4.648835 3.454049 26 H 4.282834 5.284964 6.039720 5.700455 4.477008 27 H 3.779419 3.450512 4.078532 4.077347 3.447849 28 H 2.507886 3.456857 4.651791 5.253866 4.874495 29 H 2.531409 4.477514 5.702012 6.042075 5.287447 16 17 18 19 20 16 H 0.000000 17 N 2.613670 0.000000 18 C 3.925399 1.319676 0.000000 19 C 4.747682 2.401195 1.418808 0.000000 20 N 4.592176 2.836300 2.401177 1.319663 0.000000 21 H 5.815451 3.373116 2.180210 1.088963 2.060632 22 H 4.602235 2.060634 1.088960 2.180206 3.373095 23 H 5.026553 4.592109 4.747573 3.925271 2.613550 24 H 2.864331 5.247656 6.468732 6.925386 6.305961 25 H 3.446932 5.553924 6.702613 7.127593 6.526540 26 H 4.645613 6.798970 7.918653 8.162414 7.352701 27 H 4.034988 5.180348 6.013257 6.014075 5.182241 28 H 5.718456 6.528479 7.130396 6.706250 5.557780 29 H 5.958397 7.355434 8.164991 7.920679 6.800455 21 22 23 24 25 21 H 0.000000 22 H 2.514415 0.000000 23 H 4.602100 5.815334 0.000000 24 H 8.007496 7.299337 5.465786 0.000000 25 H 8.171892 7.507563 5.718741 2.509232 0.000000 26 H 9.203361 8.817872 5.955639 2.537329 1.767595 27 H 6.952601 6.951341 4.039198 3.776260 2.273784 28 H 7.511624 8.174659 3.450873 4.911951 4.139508 29 H 8.819809 9.206170 4.645422 4.284259 3.822578 26 27 28 29 26 H 0.000000 27 H 2.912630 0.000000 28 H 3.812345 2.278992 0.000000 29 H 2.766367 2.922725 1.766059 0.000000 Stoichiometry C13H13N3 Framework group C1[X(C13H13N3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.819341 1.226707 0.780050 2 7 0 2.659810 -0.001919 1.576339 3 6 0 2.816256 -1.230117 0.779100 4 6 0 2.085890 -1.187057 -0.596806 5 6 0 0.653010 -0.714477 -0.412203 6 6 0 0.653079 0.716035 -0.411157 7 6 0 2.085828 1.188682 -0.595338 8 6 0 2.679567 0.001171 -1.395332 9 1 0 2.321978 0.001081 -2.430976 10 1 0 3.775775 0.001720 -1.407888 11 1 0 2.169571 2.156795 -1.099917 12 6 0 -0.509453 1.427991 -0.242873 13 6 0 -1.733964 0.721080 -0.077384 14 6 0 -1.733813 -0.720666 -0.078298 15 6 0 -0.509160 -1.427068 -0.244882 16 1 0 -0.538907 -2.512816 -0.242879 17 7 0 -2.890885 -1.418157 0.075222 18 6 0 -3.993570 -0.709621 0.228869 19 6 0 -3.993733 0.709187 0.229729 20 7 0 -2.891214 1.418143 0.076946 21 1 0 -4.926038 1.256806 0.359195 22 1 0 -4.925746 -1.257608 0.357677 23 1 0 -0.539586 2.513736 -0.239545 24 1 0 2.169400 -2.154198 -1.103610 25 1 0 2.466303 -2.071481 1.386621 26 1 0 3.888061 -1.380953 0.595312 27 1 0 1.719312 -0.004082 1.967964 28 1 0 2.470407 2.068024 1.388277 29 1 0 3.889828 1.385407 0.589376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4136286 0.3566779 0.3241204 Standard basis: 6-31G(d) (6D, 7F) There are 266 symmetry adapted cartesian basis functions of A symmetry. There are 266 symmetry adapted basis functions of A symmetry. 266 basis functions, 500 primitive gaussians, 266 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1059.6768838945 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 266 RedAO= T EigKep= 3.31D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-13362/300795/Gau-32612.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000212 -0.000117 -0.000078 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=640286284. 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) = -667.460360630 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0096 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 -0.000608769 -0.000177173 0.001478999 2 7 0.002137324 -0.001097757 -0.001349110 3 6 -0.002154246 0.000953992 -0.001053244 4 6 -0.000200793 -0.000647361 -0.000696395 5 6 0.001003729 -0.000733195 0.002298879 6 6 -0.001736001 -0.000811551 -0.001787333 7 6 0.000769891 -0.000471804 0.001002023 8 6 -0.000441019 -0.000443680 0.000186478 9 1 0.000203684 -0.000100292 -0.000161586 10 1 0.000043598 0.000105159 0.000020971 11 1 -0.000000511 0.000172763 -0.000269785 12 6 0.001005751 0.001343690 0.000776038 13 6 0.003179844 0.001035926 0.003832342 14 6 -0.002220180 0.001033045 -0.004458013 15 6 -0.000364588 0.001288469 -0.001225065 16 1 0.000130712 -0.000169858 0.000193309 17 7 -0.000306898 -0.001807080 0.001412203 18 6 -0.000075181 0.001137922 -0.001145709 19 6 0.001025974 0.001130021 0.000539691 20 7 -0.001416784 -0.001779775 -0.000294021 21 1 -0.000024245 -0.000137187 -0.000080481 22 1 0.000062259 -0.000138577 0.000056658 23 1 -0.000131035 -0.000163819 -0.000188156 24 1 0.000189686 0.000115964 0.000071658 25 1 0.000154991 -0.000457402 0.000099714 26 1 0.001015876 0.000314544 0.000672350 27 1 -0.000787244 0.000783346 -0.000236102 28 1 -0.000147849 -0.000475136 -0.000035863 29 1 -0.000307976 0.000196806 0.000339550 ------------------------------------------------------------------- Cartesian Forces: Max 0.004458013 RMS 0.001135174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003592654 RMS 0.000463320 Search for a local minimum. Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -7.87D-04 DEPred=-7.25D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 1.4270D+00 5.0527D-01 Trust test= 1.09D+00 RLast= 1.68D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00823 0.00887 0.01339 0.01672 0.01818 Eigenvalues --- 0.02134 0.02457 0.02832 0.02834 0.02851 Eigenvalues --- 0.02862 0.02898 0.02915 0.03011 0.03125 Eigenvalues --- 0.03175 0.03377 0.03536 0.04047 0.04190 Eigenvalues --- 0.04512 0.04819 0.05021 0.05410 0.05584 Eigenvalues --- 0.05717 0.06261 0.06706 0.07530 0.08393 Eigenvalues --- 0.08664 0.09452 0.09637 0.10002 0.10539 Eigenvalues --- 0.12061 0.13473 0.15668 0.15999 0.16000 Eigenvalues --- 0.16059 0.17912 0.18061 0.22370 0.23041 Eigenvalues --- 0.24075 0.24531 0.24974 0.25000 0.25313 Eigenvalues --- 0.26015 0.26896 0.28698 0.29146 0.30684 Eigenvalues --- 0.31602 0.31851 0.31916 0.31972 0.32014 Eigenvalues --- 0.32023 0.32042 0.32231 0.33099 0.33263 Eigenvalues --- 0.33287 0.33334 0.33486 0.37904 0.43961 Eigenvalues --- 0.44901 0.49966 0.50805 0.52897 0.54945 Eigenvalues --- 0.56868 0.58317 0.69200 0.70211 0.76482 Eigenvalues --- 0.77221 RFO step: Lambda=-2.07726089D-04 EMin= 8.23031655D-03 Quartic linear search produced a step of 0.12503. Iteration 1 RMS(Cart)= 0.00749063 RMS(Int)= 0.00006610 Iteration 2 RMS(Cart)= 0.00006782 RMS(Int)= 0.00001409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78313 -0.00168 0.00016 -0.00522 -0.00506 2.77807 R2 2.94651 0.00011 -0.00043 0.00075 0.00032 2.94682 R3 2.06967 0.00022 0.00034 0.00075 0.00108 2.07075 R4 2.07654 -0.00004 0.00083 -0.00008 0.00075 2.07729 R5 2.78280 -0.00066 -0.00227 -0.00230 -0.00456 2.77824 R6 1.92521 -0.00028 -0.00063 -0.00079 -0.00142 1.92379 R7 2.94483 0.00030 -0.00044 0.00097 0.00054 2.94536 R8 2.06961 0.00015 0.00041 0.00052 0.00093 2.07054 R9 2.07465 0.00064 0.00054 0.00228 0.00282 2.07747 R10 2.87248 -0.00074 -0.00089 -0.00236 -0.00324 2.86924 R11 2.92876 -0.00028 -0.00059 -0.00165 -0.00225 2.92651 R12 2.06939 0.00019 0.00080 0.00071 0.00151 2.07090 R13 2.70328 0.00062 0.00090 0.00243 0.00335 2.70663 R14 2.59548 -0.00181 -0.00068 -0.00331 -0.00399 2.59149 R15 2.87219 -0.00083 -0.00085 -0.00257 -0.00342 2.86877 R16 2.59566 -0.00188 -0.00061 -0.00345 -0.00406 2.59160 R17 2.92920 -0.00020 -0.00055 -0.00159 -0.00216 2.92704 R18 2.06910 0.00026 0.00078 0.00094 0.00172 2.07082 R19 2.07046 0.00027 0.00054 0.00094 0.00148 2.07194 R20 2.07167 0.00011 0.00057 0.00038 0.00095 2.07262 R21 2.69015 -0.00017 0.00053 0.00004 0.00056 2.69071 R22 2.05256 0.00023 0.00049 0.00079 0.00128 2.05384 R23 2.72450 -0.00359 -0.00072 -0.00719 -0.00792 2.71659 R24 2.56957 0.00139 0.00139 0.00259 0.00398 2.57355 R25 2.69014 -0.00016 0.00054 0.00007 0.00061 2.69075 R26 2.56953 0.00141 0.00139 0.00262 0.00401 2.57353 R27 2.05254 0.00024 0.00048 0.00080 0.00128 2.05382 R28 2.49383 -0.00108 0.00054 -0.00129 -0.00075 2.49308 R29 2.68116 -0.00112 -0.00007 -0.00196 -0.00202 2.67913 R30 2.05784 0.00014 0.00043 0.00053 0.00096 2.05880 R31 2.49380 -0.00107 0.00054 -0.00127 -0.00073 2.49307 R32 2.05784 0.00014 0.00043 0.00052 0.00095 2.05880 A1 1.98846 0.00003 -0.00036 0.00093 0.00048 1.98894 A2 1.88185 0.00019 -0.00045 -0.00019 -0.00065 1.88120 A3 1.89634 -0.00042 0.00191 -0.00314 -0.00120 1.89514 A4 1.93770 -0.00015 -0.00183 -0.00214 -0.00396 1.93374 A5 1.88467 0.00028 0.00049 0.00319 0.00369 1.88836 A6 1.87108 0.00006 0.00041 0.00134 0.00175 1.87284 A7 1.97312 0.00043 0.00173 0.00667 0.00835 1.98147 A8 1.88558 -0.00029 0.00295 -0.00137 0.00154 1.88712 A9 1.88012 0.00036 -0.00354 0.00780 0.00420 1.88432 A10 1.98796 -0.00021 0.00032 0.00117 0.00143 1.98939 A11 1.88228 0.00026 0.00082 -0.00180 -0.00098 1.88130 A12 1.88487 0.00065 -0.00204 0.01182 0.00980 1.89468 A13 1.94040 -0.00035 -0.00085 -0.00634 -0.00717 1.93323 A14 1.88972 -0.00022 0.00084 -0.00182 -0.00101 1.88871 A15 1.87472 -0.00009 0.00089 -0.00271 -0.00183 1.87289 A16 1.92108 -0.00014 -0.00070 -0.00072 -0.00142 1.91966 A17 1.87189 -0.00009 -0.00018 0.00046 0.00025 1.87215 A18 1.92674 0.00008 -0.00052 -0.00092 -0.00143 1.92532 A19 1.75718 0.00017 0.00060 0.00084 0.00144 1.75862 A20 1.98523 -0.00006 0.00055 0.00073 0.00127 1.98650 A21 1.99265 0.00003 0.00029 -0.00026 0.00002 1.99267 A22 1.88698 -0.00011 -0.00014 -0.00066 -0.00081 1.88617 A23 2.27986 0.00042 0.00036 0.00160 0.00197 2.28183 A24 2.11622 -0.00031 -0.00021 -0.00093 -0.00114 2.11507 A25 1.88697 -0.00016 -0.00018 -0.00077 -0.00096 1.88601 A26 2.11575 -0.00022 -0.00016 -0.00057 -0.00073 2.11502 A27 2.28035 0.00038 0.00034 0.00134 0.00169 2.28204 A28 1.92213 -0.00029 -0.00078 -0.00211 -0.00290 1.91923 A29 1.86893 0.00012 0.00005 0.00375 0.00379 1.87272 A30 1.92726 0.00004 -0.00061 -0.00189 -0.00249 1.92476 A31 1.75726 0.00020 0.00068 0.00072 0.00141 1.75867 A32 1.98548 0.00002 0.00005 0.00077 0.00081 1.98629 A33 1.99352 -0.00009 0.00069 -0.00088 -0.00020 1.99332 A34 1.74641 -0.00012 0.00019 -0.00027 -0.00009 1.74632 A35 1.94114 0.00016 -0.00029 0.00081 0.00052 1.94166 A36 1.97069 -0.00009 -0.00017 -0.00068 -0.00086 1.96983 A37 1.94216 0.00006 -0.00017 0.00040 0.00023 1.94240 A38 1.96985 0.00004 -0.00010 0.00005 -0.00005 1.96979 A39 1.89181 -0.00004 0.00049 -0.00026 0.00024 1.89204 A40 2.07701 -0.00002 0.00025 0.00008 0.00032 2.07733 A41 2.14359 0.00016 0.00051 0.00119 0.00169 2.14528 A42 2.06254 -0.00014 -0.00077 -0.00130 -0.00207 2.06047 A43 2.09026 0.00028 -0.00011 0.00060 0.00050 2.09075 A44 2.08368 -0.00056 0.00012 -0.00211 -0.00199 2.08169 A45 2.10924 0.00029 -0.00001 0.00151 0.00149 2.11073 A46 2.09023 0.00027 -0.00006 0.00058 0.00052 2.09074 A47 2.10924 0.00029 -0.00006 0.00153 0.00146 2.11070 A48 2.08372 -0.00056 0.00012 -0.00211 -0.00198 2.08173 A49 2.07685 0.00000 0.00028 0.00021 0.00048 2.07733 A50 2.14364 0.00015 0.00046 0.00111 0.00157 2.14522 A51 2.06265 -0.00015 -0.00075 -0.00136 -0.00211 2.06053 A52 2.03618 -0.00062 0.00005 -0.00282 -0.00277 2.03341 A53 2.13775 0.00033 0.00002 0.00130 0.00131 2.13906 A54 2.04751 -0.00018 0.00065 -0.00059 0.00005 2.04756 A55 2.09792 -0.00015 -0.00063 -0.00071 -0.00136 2.09656 A56 2.13774 0.00033 0.00000 0.00133 0.00132 2.13906 A57 2.09792 -0.00016 -0.00062 -0.00072 -0.00136 2.09656 A58 2.04752 -0.00018 0.00066 -0.00061 0.00004 2.04756 A59 2.03618 -0.00062 0.00004 -0.00282 -0.00279 2.03340 D1 0.76497 0.00003 -0.00267 -0.01517 -0.01785 0.74712 D2 -1.31388 -0.00048 -0.00126 -0.02804 -0.02931 -1.34319 D3 2.92402 0.00000 -0.00565 -0.01744 -0.02310 2.90092 D4 0.84517 -0.00052 -0.00423 -0.03031 -0.03456 0.81060 D5 -1.33672 -0.00004 -0.00441 -0.01760 -0.02200 -1.35873 D6 2.86761 -0.00056 -0.00299 -0.03047 -0.03346 2.83414 D7 0.84962 0.00037 0.00228 0.01200 0.01425 0.86387 D8 -1.04606 0.00021 0.00182 0.01027 0.01208 -1.03398 D9 3.05691 0.00022 0.00132 0.01006 0.01137 3.06828 D10 -1.27891 0.00021 0.00458 0.01320 0.01776 -1.26115 D11 3.10860 0.00005 0.00411 0.01148 0.01559 3.12419 D12 0.92839 0.00006 0.00361 0.01126 0.01488 0.94327 D13 2.95784 0.00005 0.00482 0.01087 0.01567 2.97351 D14 1.06217 -0.00011 0.00435 0.00915 0.01349 1.07566 D15 -1.11805 -0.00010 0.00385 0.00893 0.01279 -1.10526 D16 -0.76250 -0.00018 0.00236 0.01191 0.01430 -0.74821 D17 -2.92503 0.00022 0.00262 0.02065 0.02330 -2.90173 D18 1.33716 -0.00014 0.00219 0.01866 0.02089 1.35805 D19 1.31950 -0.00005 0.00475 0.01945 0.02420 1.34370 D20 -0.84302 0.00035 0.00501 0.02819 0.03320 -0.80982 D21 -2.86402 0.00000 0.00459 0.02620 0.03079 -2.83323 D22 -0.85388 -0.00005 -0.00165 -0.00651 -0.00814 -0.86202 D23 1.04268 0.00004 -0.00136 -0.00564 -0.00699 1.03570 D24 -3.05971 0.00007 -0.00146 -0.00625 -0.00770 -3.06741 D25 1.27692 -0.00013 -0.00098 -0.01288 -0.01385 1.26307 D26 -3.10971 -0.00004 -0.00069 -0.01201 -0.01270 -3.12241 D27 -0.92891 -0.00001 -0.00079 -0.01262 -0.01342 -0.94233 D28 -2.95082 -0.00058 0.00014 -0.02095 -0.02079 -2.97160 D29 -1.05425 -0.00049 0.00043 -0.02008 -0.01964 -1.07389 D30 1.12654 -0.00046 0.00033 -0.02069 -0.02035 1.10619 D31 1.48135 -0.00007 0.00022 0.00125 0.00145 1.48280 D32 -1.64273 -0.00006 0.00007 0.00049 0.00054 -1.64219 D33 -0.49029 0.00000 0.00039 0.00059 0.00099 -0.48931 D34 2.66881 0.00001 0.00024 -0.00016 0.00008 2.66889 D35 -2.62934 -0.00012 -0.00061 0.00001 -0.00061 -2.62995 D36 0.52976 -0.00011 -0.00076 -0.00075 -0.00151 0.52825 D37 -1.23843 0.00012 -0.00035 0.00027 -0.00007 -1.23850 D38 2.99116 0.00005 -0.00013 -0.00037 -0.00050 2.99066 D39 0.85991 0.00005 -0.00044 -0.00014 -0.00057 0.85934 D40 0.77047 0.00001 -0.00093 0.00000 -0.00093 0.76954 D41 -1.28312 -0.00006 -0.00071 -0.00064 -0.00136 -1.28448 D42 2.86881 -0.00006 -0.00101 -0.00041 -0.00143 2.86738 D43 2.90432 0.00006 0.00026 0.00129 0.00155 2.90587 D44 0.85072 -0.00001 0.00048 0.00065 0.00113 0.85185 D45 -1.28052 -0.00001 0.00017 0.00088 0.00105 -1.27947 D46 0.00020 -0.00004 0.00031 -0.00090 -0.00058 -0.00038 D47 -3.12617 -0.00002 -0.00013 -0.00071 -0.00083 -3.12700 D48 3.12625 -0.00005 0.00045 -0.00019 0.00025 3.12650 D49 -0.00012 -0.00003 0.00001 -0.00001 0.00000 -0.00011 D50 3.13072 0.00007 0.00094 0.00329 0.00423 3.13495 D51 -0.02108 -0.00004 -0.00035 -0.00098 -0.00134 -0.02242 D52 0.00859 0.00009 0.00077 0.00245 0.00322 0.01181 D53 3.13998 -0.00003 -0.00052 -0.00182 -0.00235 3.13762 D54 -1.47883 -0.00006 -0.00100 -0.00299 -0.00396 -1.48279 D55 0.48991 0.00006 -0.00089 0.00081 -0.00008 0.48983 D56 2.63017 0.00009 0.00040 0.00060 0.00100 2.63118 D57 1.64560 -0.00010 -0.00051 -0.00323 -0.00372 1.64188 D58 -2.66885 0.00003 -0.00040 0.00057 0.00017 -2.66868 D59 -0.52858 0.00006 0.00088 0.00037 0.00125 -0.52733 D60 -0.00850 -0.00005 -0.00080 -0.00240 -0.00320 -0.01170 D61 -3.13962 0.00003 0.00065 0.00129 0.00195 -3.13767 D62 -3.13102 -0.00001 -0.00134 -0.00215 -0.00348 -3.13449 D63 0.02105 0.00007 0.00011 0.00155 0.00167 0.02272 D64 1.23864 -0.00025 0.00054 -0.00123 -0.00071 1.23793 D65 -2.99172 -0.00011 0.00023 -0.00029 -0.00007 -2.99178 D66 -0.86032 -0.00009 0.00067 -0.00028 0.00037 -0.85994 D67 -0.77041 -0.00006 0.00109 -0.00053 0.00055 -0.76986 D68 1.28242 0.00008 0.00078 0.00041 0.00119 1.28361 D69 -2.86936 0.00010 0.00122 0.00041 0.00164 -2.86773 D70 -2.90506 -0.00017 0.00024 -0.00148 -0.00125 -2.90630 D71 -0.85222 -0.00002 -0.00007 -0.00054 -0.00060 -0.85283 D72 1.27918 -0.00001 0.00037 -0.00054 -0.00016 1.27901 D73 0.00851 0.00007 0.00078 0.00235 0.00314 0.01165 D74 -3.13065 0.00008 0.00146 0.00328 0.00473 -3.12591 D75 3.14011 -0.00001 -0.00059 -0.00116 -0.00174 3.13838 D76 0.00096 0.00000 0.00008 -0.00024 -0.00014 0.00082 D77 -0.00016 0.00000 -0.00001 0.00005 0.00004 -0.00012 D78 -3.13918 0.00002 0.00068 0.00103 0.00170 -3.13748 D79 3.13896 -0.00002 -0.00070 -0.00089 -0.00158 3.13737 D80 -0.00007 0.00000 -0.00001 0.00008 0.00008 0.00001 D81 -3.13851 -0.00011 -0.00258 -0.00452 -0.00710 3.13757 D82 0.00555 -0.00010 -0.00190 -0.00359 -0.00549 0.00006 D83 -0.00833 -0.00007 -0.00076 -0.00244 -0.00320 -0.01153 D84 -3.14019 0.00004 0.00047 0.00162 0.00207 -3.13811 D85 3.13074 -0.00009 -0.00144 -0.00339 -0.00483 3.12591 D86 -0.00112 0.00002 -0.00021 0.00066 0.00045 -0.00067 D87 -0.00546 0.00009 0.00191 0.00346 0.00537 -0.00008 D88 3.13869 0.00012 0.00260 0.00442 0.00702 -3.13747 D89 0.00559 -0.00010 -0.00194 -0.00355 -0.00550 0.00009 D90 -3.13642 -0.00012 0.00127 -0.00403 -0.00275 -3.13917 D91 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D92 3.14116 -0.00002 0.00332 -0.00051 0.00281 -3.13922 D93 -3.14117 0.00002 -0.00332 0.00047 -0.00284 3.13917 D94 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D95 -0.00562 0.00010 0.00194 0.00362 0.00556 -0.00006 D96 3.13639 0.00012 -0.00127 0.00409 0.00281 3.13921 Item Value Threshold Converged? Maximum Force 0.003593 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.050805 0.001800 NO RMS Displacement 0.007494 0.001200 NO Predicted change in Energy=-1.155879D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037598 0.084730 -0.026904 2 7 0 0.037933 0.163506 1.441075 3 6 0 1.381212 0.081562 2.032952 4 6 0 2.293435 -1.004069 1.385997 5 6 0 1.550367 -2.325711 1.305656 6 6 0 0.768834 -2.323711 0.105390 7 6 0 0.997644 -1.000681 -0.603009 8 6 0 2.427339 -0.655788 -0.117021 9 1 0 3.177525 -1.288313 -0.606185 10 1 0 2.694188 0.394037 -0.289050 11 1 0 0.895163 -1.058770 -1.692490 12 6 0 -0.026823 -3.390552 -0.225618 13 6 0 -0.059572 -4.522100 0.638044 14 6 0 0.724741 -4.524020 1.842790 15 6 0 1.529547 -3.394396 2.164786 16 1 0 2.113672 -3.427225 3.080717 17 7 0 0.714542 -5.595687 2.683075 18 6 0 -0.046182 -6.613909 2.329488 19 6 0 -0.819675 -6.612010 1.141346 20 7 0 -0.833694 -5.591880 0.304909 21 1 0 -1.436113 -7.474093 0.888841 22 1 0 -0.066012 -7.477446 2.993456 23 1 0 -0.628305 -3.420454 -1.130360 24 1 0 3.248840 -1.065236 1.919285 25 1 0 1.263272 -0.099893 3.107050 26 1 0 1.874182 1.057476 1.918298 27 1 0 -0.511369 -0.614790 1.800102 28 1 0 -0.993182 -0.095422 -0.352182 29 1 0 0.341848 1.061025 -0.430188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.470092 0.000000 3 C 2.459332 1.470180 0.000000 4 C 2.875861 2.540384 1.558620 0.000000 5 C 3.142358 2.915818 2.520423 1.518336 0.000000 6 C 2.520476 2.916251 3.142585 2.388686 1.432284 7 C 1.559392 2.540601 2.875180 2.373864 2.388348 8 C 2.503468 2.967856 2.502089 1.548643 2.362570 9 H 3.475623 4.019464 3.473952 2.197999 2.716427 10 H 2.687352 3.178391 2.685748 2.218352 3.353870 11 H 2.194809 3.471027 3.926259 3.381603 3.320137 12 C 3.481555 3.925989 4.374846 3.698136 2.442584 13 C 4.655586 4.754920 5.021487 4.297979 2.803879 14 C 5.020807 4.754574 4.656018 3.880660 2.408887 15 C 4.374213 3.925217 3.481618 2.627489 1.371359 16 H 5.128472 4.459872 3.734420 2.962444 2.163674 17 N 6.330038 5.930317 5.753109 5.025761 3.645357 18 C 7.101505 6.835912 6.852351 6.150959 4.688906 19 C 6.851720 6.836150 7.102307 6.418747 4.900659 20 N 5.752665 5.930858 6.330868 5.656475 4.165706 21 H 7.755400 7.798121 8.144583 7.484511 5.966459 22 H 8.143698 7.797745 7.756005 7.074993 5.657006 23 H 3.734616 4.461044 5.129211 4.550553 3.446629 24 H 3.927105 3.471082 2.194561 1.095872 2.202305 25 H 3.370168 2.084780 1.095684 2.200181 2.877796 26 H 2.846592 2.097315 1.099351 2.170042 3.453424 27 H 2.031906 1.018026 2.030021 2.861809 2.724424 28 H 1.095795 2.084710 3.370153 3.827369 3.767261 29 H 1.099252 2.097506 2.847223 3.372214 3.992950 6 7 8 9 10 6 C 0.000000 7 C 1.518088 0.000000 8 C 2.362642 1.548924 0.000000 9 H 2.716649 2.198778 1.096425 0.000000 10 H 3.353912 2.218574 1.096783 1.778901 0.000000 11 H 2.201910 1.095831 2.234291 2.538094 2.704954 12 C 1.371417 2.627439 3.676091 3.851245 4.661656 13 C 2.408919 3.880503 4.658672 4.741759 5.710613 14 C 2.803902 4.297712 4.658640 4.741670 5.710582 15 C 2.442573 3.697767 3.675956 3.850935 4.661537 16 H 3.446579 4.550106 4.243204 4.393174 5.127804 17 N 4.165721 5.656197 5.931005 5.953065 6.973472 18 C 4.900679 6.418523 6.899487 6.882764 7.967288 19 C 4.688931 6.150807 6.899506 6.882821 7.967306 20 N 3.645385 5.025656 5.931052 5.953206 6.973517 21 H 5.657033 7.074874 7.901096 7.860320 8.964055 22 H 5.966479 7.484277 7.901069 7.860236 8.964027 23 H 2.163774 2.962618 4.243488 4.393759 5.128070 24 H 3.320302 3.381422 2.233619 2.536307 2.704415 25 H 3.768263 3.827077 3.472565 4.343366 3.718197 26 H 3.992600 3.370655 2.717311 3.684351 2.446415 27 H 2.726056 2.863734 3.508995 4.455535 3.957004 28 H 2.877385 2.201316 3.474086 4.345377 3.720249 29 H 3.453346 2.170384 2.719336 3.686655 2.449142 11 12 13 14 15 11 H 0.000000 12 C 2.904992 0.000000 13 C 4.282238 1.423863 0.000000 14 C 4.953303 2.475463 1.437555 0.000000 15 C 4.553698 2.852427 2.475472 1.423884 0.000000 16 H 5.466063 3.938898 3.447955 2.159757 1.086834 17 N 6.305696 3.724612 2.435979 1.361856 2.403859 18 C 6.922572 4.113268 2.690135 2.280095 3.588219 19 C 6.466048 3.588175 2.280086 2.690158 4.113310 20 N 5.246679 2.403819 1.361864 2.436006 3.724647 21 H 7.297567 4.461325 3.266807 3.779185 5.202606 22 H 8.005082 5.202564 3.779163 3.266809 4.461367 23 H 2.866094 1.086845 2.159707 3.447929 3.938907 24 H 4.311004 4.553864 4.953491 4.282536 2.905378 25 H 4.908211 4.857928 5.234676 4.632631 3.436934 26 H 4.298227 5.291044 6.042360 5.699124 4.471989 27 H 3.791259 3.470329 4.101411 4.100229 3.467643 28 H 2.508049 3.436240 4.631161 5.232748 4.856184 29 H 2.528456 4.471499 5.698556 6.042000 5.291057 16 17 18 19 20 16 H 0.000000 17 N 2.611113 0.000000 18 C 3.922279 1.319281 0.000000 19 C 4.744317 2.400763 1.417736 0.000000 20 N 4.591057 2.837732 2.400758 1.319276 0.000000 21 H 5.812266 3.372389 2.178827 1.089468 2.060730 22 H 4.600318 2.060732 1.089469 2.178830 3.372385 23 H 5.025102 4.590987 4.744214 3.922155 2.610991 24 H 2.866447 5.247001 6.466313 6.922767 6.305854 25 H 3.434387 5.539369 6.689670 7.114095 6.512388 26 H 4.639085 6.796633 7.918776 8.165876 7.358638 27 H 4.054702 5.204982 6.040371 6.041165 5.206815 28 H 5.704230 6.510147 7.111880 6.687799 5.537893 29 H 5.967427 7.358200 8.165230 7.917974 6.795838 21 22 23 24 25 21 H 0.000000 22 H 2.511293 0.000000 23 H 4.600186 5.812161 0.000000 24 H 8.005251 7.297843 5.466227 0.000000 25 H 8.160023 7.497212 5.706123 2.507021 0.000000 26 H 9.208990 8.818458 5.967294 2.528951 1.768006 27 H 6.981088 6.979863 4.058698 3.788968 2.263313 28 H 7.495406 8.157647 3.434317 4.908650 4.130120 29 H 8.817552 9.208320 4.638436 4.300187 3.835206 26 27 28 29 26 H 0.000000 27 H 2.915698 0.000000 28 H 3.834843 2.265880 0.000000 29 H 2.804183 2.917280 1.767981 0.000000 Stoichiometry C13H13N3 Framework group C1[X(C13H13N3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.815809 1.229841 0.777992 2 7 0 2.671127 -0.000348 1.569746 3 6 0 2.816812 -1.229491 0.776390 4 6 0 2.083697 -1.186803 -0.598388 5 6 0 0.652679 -0.715959 -0.409083 6 6 0 0.652565 0.716325 -0.409221 7 6 0 2.083419 1.187061 -0.598045 8 6 0 2.675247 0.000131 -1.398107 9 1 0 2.315969 -0.000299 -2.433997 10 1 0 3.771944 0.000237 -1.411927 11 1 0 2.167314 2.155852 -1.103269 12 6 0 -0.508274 1.426301 -0.238422 13 6 0 -1.732749 0.718752 -0.072825 14 6 0 -1.732583 -0.718803 -0.072553 15 6 0 -0.507936 -1.426126 -0.238028 16 1 0 -0.540785 -2.512462 -0.236732 17 7 0 -2.890756 -1.418978 0.079239 18 6 0 -3.993346 -0.709072 0.223563 19 6 0 -3.993504 0.708665 0.223287 20 7 0 -2.891070 1.418754 0.078710 21 1 0 -4.927609 1.255362 0.347824 22 1 0 -4.927327 -1.255931 0.348336 23 1 0 -0.541424 2.512639 -0.237278 24 1 0 2.167678 -2.155152 -1.104534 25 1 0 2.453676 -2.065465 1.384505 26 1 0 3.886621 -1.400971 0.590174 27 1 0 1.741346 -0.002606 1.984328 28 1 0 2.451163 2.064654 1.386996 29 1 0 3.885311 1.403210 0.592346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4150563 0.3568231 0.3241741 Standard basis: 6-31G(d) (6D, 7F) There are 266 symmetry adapted cartesian basis functions of A symmetry. There are 266 symmetry adapted basis functions of A symmetry. 266 basis functions, 500 primitive gaussians, 266 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1059.9405600808 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 266 RedAO= T EigKep= 3.28D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-13362/300795/Gau-32612.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000318 -0.000233 -0.000060 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=640286284. 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) = -667.460502857 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0096 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 -0.000247912 0.000264933 0.000389782 2 7 0.000867848 -0.000757759 -0.000332747 3 6 -0.000468187 0.000654870 0.000215205 4 6 0.000358078 -0.000078264 -0.000060541 5 6 0.000224452 -0.000190522 0.000458274 6 6 -0.000328316 -0.000253731 -0.000313210 7 6 0.000004179 0.000053823 -0.000324474 8 6 0.000151795 0.000059422 -0.000205530 9 1 -0.000156430 0.000210922 0.000015877 10 1 0.000014839 -0.000174488 -0.000005281 11 1 0.000080227 0.000095607 0.000270656 12 6 -0.000111889 -0.000021489 -0.000167240 13 6 0.001133493 0.000145775 0.001649496 14 6 -0.001043856 0.000140915 -0.001707550 15 6 0.000104503 -0.000070207 0.000189863 16 1 -0.000108727 -0.000010732 -0.000156270 17 7 -0.000183759 -0.000772097 0.000148943 18 6 0.000177958 0.000607048 0.000128159 19 6 -0.000043024 0.000606577 -0.000209834 20 7 -0.000206204 -0.000771766 0.000109267 21 1 0.000125693 0.000124023 -0.000060604 22 1 0.000107230 0.000124132 -0.000091273 23 1 0.000109063 -0.000003429 0.000164917 24 1 -0.000273379 0.000082553 -0.000137099 25 1 0.000061615 0.000015062 -0.000090814 26 1 0.000078846 -0.000253202 0.000228388 27 1 -0.000492520 0.000382033 0.000048538 28 1 0.000219372 -0.000031810 -0.000051559 29 1 -0.000154991 -0.000178200 -0.000103339 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707550 RMS 0.000410412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001499908 RMS 0.000173099 Search for a local minimum. Step number 5 out of a maximum of 174 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 3 4 5 DE= -1.42D-04 DEPred=-1.16D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 1.4270D+00 3.4464D-01 Trust test= 1.23D+00 RLast= 1.15D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00640 0.00884 0.01340 0.01672 0.01821 Eigenvalues --- 0.02134 0.02386 0.02834 0.02849 0.02862 Eigenvalues --- 0.02864 0.02898 0.02914 0.03011 0.03174 Eigenvalues --- 0.03198 0.03392 0.03538 0.04006 0.04210 Eigenvalues --- 0.04551 0.04825 0.05020 0.05392 0.05641 Eigenvalues --- 0.05696 0.06262 0.06700 0.07527 0.08423 Eigenvalues --- 0.08666 0.09448 0.09519 0.10107 0.10556 Eigenvalues --- 0.12137 0.13561 0.15689 0.15998 0.16000 Eigenvalues --- 0.16084 0.17894 0.18094 0.22370 0.23010 Eigenvalues --- 0.24076 0.24278 0.24974 0.25000 0.25320 Eigenvalues --- 0.25989 0.26865 0.28655 0.29145 0.31014 Eigenvalues --- 0.31836 0.31912 0.31947 0.31996 0.32019 Eigenvalues --- 0.32041 0.32150 0.32486 0.33020 0.33263 Eigenvalues --- 0.33295 0.33334 0.34281 0.37936 0.43193 Eigenvalues --- 0.44676 0.49738 0.50796 0.52963 0.53893 Eigenvalues --- 0.56867 0.58500 0.69112 0.70220 0.76311 Eigenvalues --- 0.77221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.11810211D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33150 -0.33150 Iteration 1 RMS(Cart)= 0.00390161 RMS(Int)= 0.00002829 Iteration 2 RMS(Cart)= 0.00002638 RMS(Int)= 0.00000920 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77807 -0.00018 -0.00168 0.00047 -0.00121 2.77686 R2 2.94682 -0.00002 0.00010 -0.00040 -0.00030 2.94653 R3 2.07075 -0.00019 0.00036 -0.00081 -0.00045 2.07030 R4 2.07729 -0.00016 0.00025 -0.00039 -0.00014 2.07715 R5 2.77824 -0.00014 -0.00151 -0.00059 -0.00210 2.77614 R6 1.92379 -0.00001 -0.00047 -0.00005 -0.00052 1.92327 R7 2.94536 0.00029 0.00018 0.00102 0.00119 2.94656 R8 2.07054 -0.00010 0.00031 -0.00038 -0.00007 2.07048 R9 2.07747 -0.00021 0.00093 -0.00118 -0.00025 2.07722 R10 2.86924 0.00012 -0.00107 0.00071 -0.00037 2.86887 R11 2.92651 0.00019 -0.00075 0.00093 0.00017 2.92668 R12 2.07090 -0.00031 0.00050 -0.00116 -0.00066 2.07024 R13 2.70663 0.00020 0.00111 0.00055 0.00166 2.70829 R14 2.59149 -0.00010 -0.00132 0.00040 -0.00093 2.59057 R15 2.86877 0.00016 -0.00113 0.00125 0.00012 2.86889 R16 2.59160 -0.00016 -0.00135 0.00032 -0.00102 2.59058 R17 2.92704 0.00003 -0.00071 -0.00011 -0.00084 2.92620 R18 2.07082 -0.00028 0.00057 -0.00110 -0.00053 2.07029 R19 2.07194 -0.00024 0.00049 -0.00100 -0.00051 2.07144 R20 2.07262 -0.00016 0.00032 -0.00056 -0.00025 2.07237 R21 2.69071 0.00000 0.00019 0.00014 0.00032 2.69103 R22 2.05384 -0.00020 0.00042 -0.00079 -0.00036 2.05348 R23 2.71659 -0.00150 -0.00263 -0.00239 -0.00501 2.71157 R24 2.57355 0.00020 0.00132 0.00022 0.00154 2.57509 R25 2.69075 -0.00001 0.00020 0.00009 0.00030 2.69105 R26 2.57353 0.00021 0.00133 0.00021 0.00154 2.57508 R27 2.05382 -0.00019 0.00042 -0.00076 -0.00034 2.05348 R28 2.49308 -0.00080 -0.00025 -0.00088 -0.00113 2.49195 R29 2.67913 -0.00012 -0.00067 0.00017 -0.00050 2.67863 R30 2.05880 -0.00016 0.00032 -0.00056 -0.00025 2.05855 R31 2.49307 -0.00080 -0.00024 -0.00087 -0.00112 2.49195 R32 2.05880 -0.00016 0.00032 -0.00056 -0.00024 2.05855 A1 1.98894 0.00003 0.00016 0.00020 0.00033 1.98927 A2 1.88120 0.00007 -0.00022 0.00088 0.00067 1.88186 A3 1.89514 0.00008 -0.00040 0.00288 0.00250 1.89764 A4 1.93374 -0.00006 -0.00131 -0.00094 -0.00223 1.93151 A5 1.88836 -0.00010 0.00122 -0.00166 -0.00043 1.88793 A6 1.87284 -0.00003 0.00058 -0.00139 -0.00081 1.87203 A7 1.98147 0.00017 0.00277 0.00233 0.00506 1.98654 A8 1.88712 -0.00007 0.00051 0.00303 0.00347 1.89059 A9 1.88432 0.00022 0.00139 0.00322 0.00456 1.88888 A10 1.98939 -0.00016 0.00047 -0.00049 -0.00005 1.98934 A11 1.88130 0.00010 -0.00033 0.00118 0.00085 1.88215 A12 1.89468 0.00017 0.00325 -0.00055 0.00272 1.89739 A13 1.93323 0.00005 -0.00238 0.00137 -0.00099 1.93224 A14 1.88871 -0.00008 -0.00034 -0.00092 -0.00127 1.88744 A15 1.87289 -0.00008 -0.00061 -0.00065 -0.00127 1.87162 A16 1.91966 0.00003 -0.00047 0.00004 -0.00043 1.91923 A17 1.87215 -0.00002 0.00008 0.00034 0.00041 1.87256 A18 1.92532 -0.00004 -0.00047 -0.00091 -0.00138 1.92394 A19 1.75862 0.00003 0.00048 0.00057 0.00105 1.75967 A20 1.98650 -0.00003 0.00042 0.00016 0.00058 1.98708 A21 1.99267 0.00003 0.00001 -0.00005 -0.00005 1.99261 A22 1.88617 -0.00002 -0.00027 -0.00023 -0.00051 1.88566 A23 2.28183 0.00019 0.00065 0.00045 0.00110 2.28293 A24 2.11507 -0.00016 -0.00038 -0.00022 -0.00060 2.11447 A25 1.88601 -0.00004 -0.00032 0.00009 -0.00023 1.88578 A26 2.11502 -0.00015 -0.00024 -0.00039 -0.00063 2.11438 A27 2.28204 0.00019 0.00056 0.00030 0.00087 2.28290 A28 1.91923 0.00000 -0.00096 0.00101 0.00004 1.91927 A29 1.87272 -0.00005 0.00126 -0.00169 -0.00044 1.87228 A30 1.92476 0.00001 -0.00083 -0.00018 -0.00100 1.92377 A31 1.75867 0.00006 0.00047 0.00066 0.00113 1.75979 A32 1.98629 0.00001 0.00027 0.00063 0.00090 1.98719 A33 1.99332 -0.00003 -0.00006 -0.00045 -0.00052 1.99280 A34 1.74632 -0.00003 -0.00003 0.00007 0.00004 1.74637 A35 1.94166 0.00007 0.00017 0.00087 0.00104 1.94270 A36 1.96983 0.00001 -0.00028 0.00023 -0.00006 1.96978 A37 1.94240 -0.00002 0.00008 -0.00044 -0.00036 1.94204 A38 1.96979 0.00003 -0.00002 0.00016 0.00014 1.96994 A39 1.89204 -0.00005 0.00008 -0.00079 -0.00072 1.89133 A40 2.07733 -0.00003 0.00011 -0.00004 0.00007 2.07740 A41 2.14528 0.00002 0.00056 0.00001 0.00057 2.14585 A42 2.06047 0.00001 -0.00069 0.00004 -0.00065 2.05982 A43 2.09075 0.00019 0.00016 0.00041 0.00057 2.09133 A44 2.08169 -0.00032 -0.00066 -0.00075 -0.00141 2.08028 A45 2.11073 0.00013 0.00049 0.00034 0.00084 2.11157 A46 2.09074 0.00019 0.00017 0.00038 0.00055 2.09129 A47 2.11070 0.00014 0.00049 0.00040 0.00088 2.11158 A48 2.08173 -0.00033 -0.00066 -0.00077 -0.00143 2.08030 A49 2.07733 -0.00004 0.00016 -0.00011 0.00004 2.07738 A50 2.14522 0.00004 0.00052 0.00012 0.00064 2.14586 A51 2.06053 0.00000 -0.00070 0.00001 -0.00069 2.05984 A52 2.03341 -0.00021 -0.00092 -0.00044 -0.00136 2.03205 A53 2.13906 0.00007 0.00043 0.00006 0.00049 2.13955 A54 2.04756 -0.00010 0.00001 -0.00040 -0.00038 2.04717 A55 2.09656 0.00004 -0.00045 0.00034 -0.00011 2.09646 A56 2.13906 0.00007 0.00044 0.00006 0.00050 2.13956 A57 2.09656 0.00004 -0.00045 0.00034 -0.00011 2.09645 A58 2.04756 -0.00011 0.00001 -0.00040 -0.00039 2.04717 A59 2.03340 -0.00020 -0.00092 -0.00042 -0.00134 2.03205 D1 0.74712 0.00007 -0.00592 -0.00231 -0.00823 0.73889 D2 -1.34319 -0.00026 -0.00972 -0.00990 -0.01962 -1.36282 D3 2.90092 0.00007 -0.00766 -0.00272 -0.01039 2.89053 D4 0.81060 -0.00026 -0.01146 -0.01032 -0.02178 0.78882 D5 -1.35873 0.00012 -0.00729 -0.00239 -0.00969 -1.36841 D6 2.83414 -0.00022 -0.01109 -0.00998 -0.02108 2.81306 D7 0.86387 0.00004 0.00472 0.00024 0.00495 0.86881 D8 -1.03398 -0.00001 0.00400 -0.00015 0.00384 -1.03014 D9 3.06828 0.00005 0.00377 0.00165 0.00541 3.07369 D10 -1.26115 -0.00004 0.00589 -0.00035 0.00553 -1.25562 D11 3.12419 -0.00008 0.00517 -0.00074 0.00442 3.12861 D12 0.94327 -0.00002 0.00493 0.00106 0.00599 0.94926 D13 2.97351 0.00009 0.00519 0.00285 0.00803 2.98154 D14 1.07566 0.00005 0.00447 0.00246 0.00693 1.08258 D15 -1.10526 0.00011 0.00424 0.00426 0.00850 -1.09677 D16 -0.74821 0.00000 0.00474 0.00490 0.00964 -0.73857 D17 -2.90173 -0.00003 0.00772 0.00259 0.01032 -2.89141 D18 1.35805 -0.00008 0.00693 0.00301 0.00994 1.36799 D19 1.34370 0.00017 0.00802 0.01237 0.02040 1.36410 D20 -0.80982 0.00013 0.01101 0.01006 0.02108 -0.78874 D21 -2.83323 0.00008 0.01021 0.01048 0.02070 -2.81253 D22 -0.86202 -0.00009 -0.00270 -0.00470 -0.00738 -0.86940 D23 1.03570 -0.00005 -0.00232 -0.00385 -0.00615 1.02954 D24 -3.06741 -0.00005 -0.00255 -0.00427 -0.00682 -3.07423 D25 1.26307 -0.00003 -0.00459 -0.00246 -0.00705 1.25602 D26 -3.12241 0.00001 -0.00421 -0.00162 -0.00582 -3.12823 D27 -0.94233 0.00001 -0.00445 -0.00204 -0.00649 -0.94882 D28 -2.97160 -0.00014 -0.00689 -0.00302 -0.00990 -2.98150 D29 -1.07389 -0.00010 -0.00651 -0.00217 -0.00867 -1.08256 D30 1.10619 -0.00010 -0.00675 -0.00260 -0.00934 1.09685 D31 1.48280 0.00001 0.00048 0.00066 0.00113 1.48393 D32 -1.64219 0.00002 0.00018 0.00150 0.00167 -1.64051 D33 -0.48931 0.00000 0.00033 -0.00001 0.00032 -0.48899 D34 2.66889 0.00002 0.00003 0.00083 0.00086 2.66975 D35 -2.62995 -0.00004 -0.00020 -0.00039 -0.00059 -2.63054 D36 0.52825 -0.00002 -0.00050 0.00045 -0.00005 0.52820 D37 -1.23850 -0.00004 -0.00002 -0.00117 -0.00118 -1.23968 D38 2.99066 -0.00003 -0.00016 -0.00106 -0.00122 2.98945 D39 0.85934 -0.00002 -0.00019 -0.00083 -0.00102 0.85832 D40 0.76954 0.00000 -0.00031 -0.00075 -0.00106 0.76848 D41 -1.28448 0.00002 -0.00045 -0.00064 -0.00109 -1.28557 D42 2.86738 0.00002 -0.00047 -0.00041 -0.00089 2.86649 D43 2.90587 0.00000 0.00052 -0.00022 0.00031 2.90618 D44 0.85185 0.00001 0.00037 -0.00010 0.00027 0.85213 D45 -1.27947 0.00002 0.00035 0.00012 0.00047 -1.27900 D46 -0.00038 0.00001 -0.00019 0.00092 0.00072 0.00034 D47 -3.12700 0.00002 -0.00028 0.00078 0.00050 -3.12650 D48 3.12650 0.00000 0.00008 0.00018 0.00026 3.12677 D49 -0.00011 0.00001 0.00000 0.00004 0.00004 -0.00007 D50 3.13495 -0.00004 0.00140 -0.00193 -0.00053 3.13442 D51 -0.02242 -0.00001 -0.00044 -0.00046 -0.00091 -0.02333 D52 0.01181 -0.00002 0.00107 -0.00100 0.00007 0.01188 D53 3.13762 0.00000 -0.00078 0.00047 -0.00031 3.13732 D54 -1.48279 0.00004 -0.00131 -0.00003 -0.00134 -1.48413 D55 0.48983 0.00001 -0.00003 -0.00126 -0.00128 0.48855 D56 2.63118 0.00002 0.00033 -0.00105 -0.00071 2.63046 D57 1.64188 0.00003 -0.00123 0.00012 -0.00111 1.64078 D58 -2.66868 0.00000 0.00006 -0.00110 -0.00105 -2.66973 D59 -0.52733 0.00000 0.00042 -0.00090 -0.00048 -0.52781 D60 -0.01170 0.00001 -0.00106 0.00097 -0.00009 -0.01179 D61 -3.13767 0.00000 0.00065 -0.00006 0.00059 -3.13708 D62 -3.13449 0.00002 -0.00115 0.00080 -0.00035 -3.13485 D63 0.02272 0.00001 0.00055 -0.00023 0.00032 0.02305 D64 1.23793 0.00000 -0.00023 0.00219 0.00194 1.23987 D65 -2.99178 0.00006 -0.00002 0.00304 0.00302 -2.98877 D66 -0.85994 0.00000 0.00012 0.00180 0.00192 -0.85802 D67 -0.76986 0.00000 0.00018 0.00139 0.00157 -0.76829 D68 1.28361 0.00005 0.00040 0.00225 0.00264 1.28626 D69 -2.86773 -0.00001 0.00054 0.00100 0.00155 -2.86618 D70 -2.90630 -0.00003 -0.00041 0.00043 0.00001 -2.90630 D71 -0.85283 0.00002 -0.00020 0.00128 0.00108 -0.85175 D72 1.27901 -0.00004 -0.00005 0.00004 -0.00001 1.27900 D73 0.01165 -0.00001 0.00104 -0.00101 0.00003 0.01168 D74 -3.12591 -0.00001 0.00157 -0.00097 0.00060 -3.12532 D75 3.13838 0.00000 -0.00058 -0.00003 -0.00060 3.13778 D76 0.00082 0.00000 -0.00005 0.00001 -0.00004 0.00078 D77 -0.00012 0.00000 0.00001 0.00007 0.00008 -0.00003 D78 -3.13748 0.00000 0.00056 -0.00006 0.00051 -3.13698 D79 3.13737 0.00000 -0.00052 0.00003 -0.00049 3.13688 D80 0.00001 0.00000 0.00003 -0.00010 -0.00007 -0.00006 D81 3.13757 0.00004 -0.00236 0.00172 -0.00063 3.13694 D82 0.00006 0.00004 -0.00182 0.00176 -0.00006 0.00000 D83 -0.01153 0.00001 -0.00106 0.00092 -0.00014 -0.01167 D84 -3.13811 -0.00001 0.00069 -0.00048 0.00021 -3.13790 D85 3.12591 0.00002 -0.00160 0.00105 -0.00055 3.12536 D86 -0.00067 0.00000 0.00015 -0.00035 -0.00020 -0.00088 D87 -0.00008 -0.00003 0.00178 -0.00162 0.00016 0.00008 D88 -3.13747 -0.00004 0.00233 -0.00175 0.00057 -3.13690 D89 0.00009 0.00004 -0.00182 0.00170 -0.00012 -0.00003 D90 -3.13917 -0.00005 -0.00091 -0.00084 -0.00175 -3.14092 D91 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 D92 -3.13922 -0.00009 0.00093 -0.00259 -0.00166 -3.14088 D93 3.13917 0.00009 -0.00094 0.00260 0.00166 3.14083 D94 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 D95 -0.00006 -0.00004 0.00184 -0.00174 0.00010 0.00004 D96 3.13921 0.00005 0.00093 0.00078 0.00171 3.14091 Item Value Threshold Converged? Maximum Force 0.001500 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.032757 0.001800 NO RMS Displacement 0.003904 0.001200 NO Predicted change in Energy=-2.256722D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038137 0.084229 -0.028680 2 7 0 0.041726 0.168256 1.438363 3 6 0 1.381567 0.080341 2.034406 4 6 0 2.293925 -1.004860 1.385400 5 6 0 1.551155 -2.326492 1.305823 6 6 0 0.768721 -2.324279 0.105092 7 6 0 0.998403 -1.001438 -0.603508 8 6 0 2.427300 -0.655308 -0.117465 9 1 0 3.177842 -1.285873 -0.608011 10 1 0 2.693015 0.394802 -0.288668 11 1 0 0.896521 -1.058713 -1.692804 12 6 0 -0.027011 -3.390765 -0.224631 13 6 0 -0.059411 -4.521993 0.639745 14 6 0 0.723931 -4.524167 1.841959 15 6 0 1.529624 -3.395072 2.164284 16 1 0 2.113676 -3.429399 3.079992 17 7 0 0.714796 -5.596074 2.683272 18 6 0 -0.045787 -6.613506 2.329333 19 6 0 -0.819573 -6.611385 1.141698 20 7 0 -0.834431 -5.591819 0.305521 21 1 0 -1.434703 -7.474049 0.888544 22 1 0 -0.064147 -7.477797 2.992149 23 1 0 -0.628744 -3.421908 -1.128933 24 1 0 3.249148 -1.064944 1.918416 25 1 0 1.260115 -0.106618 3.107132 26 1 0 1.879537 1.054490 1.927895 27 1 0 -0.520200 -0.597455 1.804070 28 1 0 -0.992292 -0.100970 -0.351423 29 1 0 0.338115 1.058947 -0.438722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.469452 0.000000 3 C 2.461939 1.469071 0.000000 4 C 2.876511 2.539962 1.559252 0.000000 5 C 3.143517 2.918854 2.520405 1.518142 0.000000 6 C 2.520429 2.918709 3.143252 2.388787 1.433165 7 C 1.559235 2.540207 2.876743 2.373635 2.388901 8 C 2.502578 2.964763 2.503055 1.548734 2.363522 9 H 3.474270 4.017134 3.474984 2.198628 2.718780 10 H 2.685596 3.172269 2.686159 2.218294 3.354354 11 H 2.193729 3.469918 3.927443 3.380972 3.320779 12 C 3.481124 3.928983 4.374463 3.697498 2.442453 13 C 4.655491 4.758829 5.020257 4.297025 2.803178 14 C 5.020650 4.758900 4.655215 3.880574 2.408634 15 C 4.374832 3.929135 3.480989 2.627533 1.370868 16 H 5.130037 4.464419 3.734636 2.963532 2.163448 17 N 6.330750 5.935514 5.752157 5.025672 3.645137 18 C 7.101192 6.840598 6.850688 6.149974 4.687887 19 C 6.851037 6.840569 7.100786 6.417663 4.899755 20 N 5.752441 5.935439 6.330331 5.656230 4.165811 21 H 7.754877 7.803010 8.143291 7.483311 5.965468 22 H 8.143716 7.803049 7.754535 7.073971 5.655867 23 H 3.734740 4.464282 5.129700 4.550383 3.446728 24 H 3.927133 3.469696 2.193852 1.095521 2.202262 25 H 3.370900 2.084422 1.095649 2.199992 2.873545 26 H 2.856632 2.098238 1.099220 2.169548 3.453383 27 H 2.033569 1.017750 2.032039 2.874119 2.743780 28 H 1.095557 2.084469 3.370499 3.825284 3.764112 29 H 1.099179 2.098720 2.857065 3.378152 3.997012 6 7 8 9 10 6 C 0.000000 7 C 1.518149 0.000000 8 C 2.363447 1.548480 0.000000 9 H 2.718578 2.197926 1.096158 0.000000 10 H 3.354304 2.218179 1.096652 1.778119 0.000000 11 H 2.202366 1.095548 2.233318 2.536297 2.704014 12 C 1.370876 2.627528 3.676663 3.853393 4.661884 13 C 2.408652 3.880587 4.659222 4.744384 5.710751 14 C 2.803252 4.297123 4.659279 4.744532 5.710790 15 C 2.442507 3.697614 3.676752 3.853695 4.661930 16 H 3.446770 4.550494 4.244723 4.396422 5.129134 17 N 4.165881 5.656327 5.931945 5.956255 6.973979 18 C 4.899810 6.417725 6.899501 6.885017 7.966891 19 C 4.687911 6.149983 6.899459 6.884903 7.966862 20 N 3.645145 5.025655 5.931858 5.956009 6.973920 21 H 5.655882 7.073960 7.900782 7.861856 8.963409 22 H 5.965527 7.483380 7.900845 7.862033 8.963454 23 H 2.163450 2.963504 4.244591 4.395919 5.129075 24 H 3.320630 3.380826 2.233393 2.537071 2.703953 25 H 3.764536 3.825970 3.472954 4.344032 3.719688 26 H 3.996574 3.378053 2.721572 3.686966 2.451548 27 H 2.744042 2.875028 3.519005 4.468509 3.960918 28 H 2.872748 2.199377 3.472123 4.342793 3.719034 29 H 3.453603 2.169867 2.721501 3.686583 2.451358 11 12 13 14 15 11 H 0.000000 12 C 2.906356 0.000000 13 C 4.283561 1.424034 0.000000 14 C 4.953151 2.473724 1.434903 0.000000 15 C 4.553736 2.851324 2.473702 1.424041 0.000000 16 H 5.466369 3.937584 3.445413 2.159314 1.086654 17 N 6.306402 3.724187 2.434964 1.362672 2.403686 18 C 6.922518 4.112073 2.688739 2.279328 3.587128 19 C 6.466185 3.587116 2.279334 2.688726 4.112066 20 N 5.247717 2.403669 1.362677 2.434956 3.724171 21 H 7.297567 4.460265 3.266185 3.777632 5.201231 22 H 8.004767 5.201238 3.777645 3.266179 4.460282 23 H 2.868637 1.086653 2.159294 3.445418 3.937582 24 H 4.309965 4.553605 4.953055 4.283550 2.906322 25 H 4.906941 4.852109 5.227302 4.626327 3.431549 26 H 4.305974 5.294204 6.042848 5.697739 4.469555 27 H 3.801050 3.487326 4.119463 4.119268 3.486860 28 H 2.506828 3.430830 4.625811 5.226952 4.851799 29 H 2.523693 4.469797 5.698071 6.043304 5.294678 16 17 18 19 20 16 H 0.000000 17 N 2.609355 0.000000 18 C 3.919861 1.318684 0.000000 19 C 4.741938 2.400333 1.417471 0.000000 20 N 4.589671 2.837926 2.400337 1.318685 0.000000 21 H 5.809702 3.371674 2.178415 1.089340 2.059863 22 H 4.597842 2.059863 1.089339 2.178418 3.371679 23 H 5.023542 4.589663 4.741913 3.919814 2.609305 24 H 2.868659 5.247770 6.466220 6.922485 6.306318 25 H 3.430769 5.532736 6.682062 7.106338 6.505657 26 H 4.635451 6.793911 7.916199 8.165106 7.360105 27 H 4.072491 5.223448 6.057544 6.057699 5.223797 28 H 5.700885 6.505360 7.106016 6.681673 5.532262 29 H 5.973207 7.360573 8.165540 7.916562 6.794221 21 22 23 24 25 21 H 0.000000 22 H 2.510696 0.000000 23 H 4.597785 5.809674 0.000000 24 H 8.004732 7.297637 5.466229 0.000000 25 H 8.152498 7.490072 5.701156 2.507526 0.000000 26 H 9.208714 8.815354 5.972756 2.523475 1.767047 27 H 6.997289 6.997044 4.073306 3.799948 2.260180 28 H 7.489696 8.152209 3.430061 4.906244 4.127345 29 H 8.815698 9.209163 4.635652 4.305940 3.844698 26 27 28 29 26 H 0.000000 27 H 2.915989 0.000000 28 H 3.844188 2.261751 0.000000 29 H 2.824337 2.917273 1.767204 0.000000 Stoichiometry C13H13N3 Framework group C1[X(C13H13N3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.815650 1.230887 0.776838 2 7 0 2.676740 -0.000197 1.567044 3 6 0 2.815193 -1.231053 0.777109 4 6 0 2.082924 -1.186775 -0.598787 5 6 0 0.651903 -0.716576 -0.409455 6 6 0 0.651994 0.716589 -0.409187 7 6 0 2.082959 1.186860 -0.598822 8 6 0 2.675717 0.000188 -1.397719 9 1 0 2.318680 0.000662 -2.434101 10 1 0 3.772300 0.000113 -1.410042 11 1 0 2.167875 2.155114 -1.104290 12 6 0 -0.508656 1.425660 -0.237697 13 6 0 -1.732930 0.717458 -0.071932 14 6 0 -1.732994 -0.717445 -0.072142 15 6 0 -0.508757 -1.425664 -0.238160 16 1 0 -0.543135 -2.511773 -0.237238 17 7 0 -2.891383 -1.418935 0.079256 18 6 0 -3.993069 -0.708688 0.223362 19 6 0 -3.993017 0.708783 0.223517 20 7 0 -2.891281 1.418991 0.079600 21 1 0 -4.927233 1.255414 0.346387 22 1 0 -4.927319 -1.255282 0.346128 23 1 0 -0.543016 2.511768 -0.236569 24 1 0 2.167882 -2.154851 -1.104532 25 1 0 2.446033 -2.063874 1.385858 26 1 0 3.883243 -1.412210 0.590739 27 1 0 1.755074 -0.001015 1.998722 28 1 0 2.445898 2.063470 1.385388 29 1 0 3.883685 1.412127 0.590700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4151960 0.3567793 0.3241152 Standard basis: 6-31G(d) (6D, 7F) There are 266 symmetry adapted cartesian basis functions of A symmetry. There are 266 symmetry adapted basis functions of A symmetry. 266 basis functions, 500 primitive gaussians, 266 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1059.9434921716 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 266 RedAO= T EigKep= 3.26D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-13362/300795/Gau-32612.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 -0.000076 0.000040 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=640286284. 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) = -667.460527749 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145855 -0.000040305 0.000157436 2 7 0.000088971 -0.000295681 -0.000091726 3 6 0.000106194 0.000217615 0.000023576 4 6 0.000153508 0.000054955 0.000135215 5 6 -0.000105143 0.000135998 -0.000321712 6 6 0.000258148 0.000079785 0.000199877 7 6 -0.000140327 0.000166166 -0.000158111 8 6 0.000108201 -0.000026628 -0.000023367 9 1 0.000003924 0.000046766 0.000067579 10 1 -0.000017406 -0.000061369 0.000003140 11 1 0.000032355 -0.000013608 0.000090475 12 6 -0.000220620 -0.000242621 -0.000200648 13 6 0.000065435 -0.000010463 0.000175027 14 6 -0.000128146 0.000002900 -0.000134412 15 6 0.000078978 -0.000251799 0.000282790 16 1 -0.000029564 0.000028319 -0.000056365 17 7 -0.000082965 -0.000168805 -0.000186981 18 6 0.000246994 0.000158176 0.000401710 19 6 -0.000268853 0.000157600 -0.000388551 20 7 0.000135955 -0.000166590 0.000153630 21 1 0.000021419 0.000035150 -0.000004070 22 1 0.000011960 0.000035125 -0.000017676 23 1 0.000035146 0.000028826 0.000050995 24 1 -0.000060699 -0.000000090 -0.000046017 25 1 -0.000023749 0.000006540 -0.000096085 26 1 0.000015947 -0.000056883 0.000037620 27 1 -0.000126770 0.000165517 -0.000108036 28 1 0.000005050 0.000071541 0.000045887 29 1 -0.000018088 -0.000056140 0.000008801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401710 RMS 0.000140158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289282 RMS 0.000059678 Search for a local minimum. Step number 6 out of a maximum of 174 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 3 4 5 6 DE= -2.49D-05 DEPred=-2.26D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.52D-02 DXNew= 1.4270D+00 1.9548D-01 Trust test= 1.10D+00 RLast= 6.52D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00583 0.00884 0.01340 0.01672 0.01823 Eigenvalues --- 0.02135 0.02318 0.02834 0.02849 0.02862 Eigenvalues --- 0.02868 0.02898 0.02913 0.03011 0.03150 Eigenvalues --- 0.03174 0.03429 0.03543 0.03931 0.04206 Eigenvalues --- 0.04584 0.04826 0.05026 0.05398 0.05646 Eigenvalues --- 0.05684 0.06276 0.06700 0.07531 0.08453 Eigenvalues --- 0.08659 0.09431 0.09565 0.10230 0.10471 Eigenvalues --- 0.12127 0.13652 0.15708 0.15998 0.16000 Eigenvalues --- 0.16055 0.17918 0.18105 0.22370 0.23166 Eigenvalues --- 0.24075 0.24482 0.24973 0.25000 0.25360 Eigenvalues --- 0.25931 0.26926 0.28634 0.29152 0.30972 Eigenvalues --- 0.31823 0.31882 0.31917 0.31982 0.32035 Eigenvalues --- 0.32040 0.32155 0.32275 0.32779 0.33263 Eigenvalues --- 0.33285 0.33334 0.33628 0.38105 0.42706 Eigenvalues --- 0.44606 0.49192 0.50792 0.52971 0.54917 Eigenvalues --- 0.56865 0.59818 0.68773 0.70223 0.74620 Eigenvalues --- 0.77221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.25417606D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15112 -0.17201 0.02089 Iteration 1 RMS(Cart)= 0.00105175 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77686 -0.00019 -0.00008 -0.00065 -0.00072 2.77614 R2 2.94653 0.00004 -0.00005 0.00016 0.00011 2.94663 R3 2.07030 -0.00003 -0.00009 0.00002 -0.00007 2.07023 R4 2.07715 -0.00006 -0.00004 -0.00008 -0.00012 2.07703 R5 2.77614 0.00009 -0.00022 0.00009 -0.00013 2.77601 R6 1.92327 -0.00009 -0.00005 -0.00027 -0.00032 1.92295 R7 2.94656 0.00002 0.00017 -0.00010 0.00007 2.94663 R8 2.07048 -0.00009 -0.00003 -0.00024 -0.00027 2.07021 R9 2.07722 -0.00005 -0.00010 -0.00001 -0.00010 2.07712 R10 2.86887 0.00010 0.00001 0.00025 0.00026 2.86913 R11 2.92668 -0.00002 0.00007 -0.00017 -0.00010 2.92658 R12 2.07024 -0.00008 -0.00013 -0.00007 -0.00020 2.07003 R13 2.70829 -0.00011 0.00018 -0.00026 -0.00008 2.70821 R14 2.59057 0.00026 -0.00006 0.00042 0.00036 2.59093 R15 2.86889 0.00008 0.00009 0.00009 0.00018 2.86906 R16 2.59058 0.00026 -0.00007 0.00042 0.00035 2.59093 R17 2.92620 0.00012 -0.00008 0.00054 0.00045 2.92666 R18 2.07029 -0.00009 -0.00012 -0.00014 -0.00026 2.07003 R19 2.07144 -0.00005 -0.00011 -0.00004 -0.00014 2.07129 R20 2.07237 -0.00006 -0.00006 -0.00010 -0.00016 2.07221 R21 2.69103 0.00002 0.00004 -0.00003 0.00001 2.69104 R22 2.05348 -0.00006 -0.00008 -0.00008 -0.00017 2.05331 R23 2.71157 -0.00014 -0.00059 -0.00021 -0.00080 2.71077 R24 2.57509 -0.00005 0.00015 -0.00011 0.00004 2.57513 R25 2.69105 0.00002 0.00003 -0.00003 0.00001 2.69105 R26 2.57508 -0.00005 0.00015 -0.00010 0.00005 2.57512 R27 2.05348 -0.00006 -0.00008 -0.00009 -0.00017 2.05331 R28 2.49195 -0.00024 -0.00015 -0.00027 -0.00042 2.49153 R29 2.67863 0.00029 -0.00003 0.00051 0.00047 2.67910 R30 2.05855 -0.00004 -0.00006 -0.00003 -0.00009 2.05847 R31 2.49195 -0.00025 -0.00015 -0.00027 -0.00042 2.49153 R32 2.05855 -0.00004 -0.00006 -0.00003 -0.00009 2.05847 A1 1.98927 0.00000 0.00004 -0.00006 -0.00002 1.98925 A2 1.88186 -0.00004 0.00011 -0.00024 -0.00013 1.88174 A3 1.89764 0.00001 0.00040 -0.00031 0.00010 1.89774 A4 1.93151 0.00010 -0.00025 0.00102 0.00077 1.93227 A5 1.88793 -0.00005 -0.00014 -0.00032 -0.00047 1.88746 A6 1.87203 -0.00002 -0.00016 -0.00012 -0.00028 1.87175 A7 1.98654 0.00005 0.00059 0.00043 0.00102 1.98756 A8 1.89059 -0.00008 0.00049 -0.00016 0.00032 1.89091 A9 1.88888 0.00012 0.00060 0.00147 0.00206 1.89094 A10 1.98934 -0.00001 -0.00004 0.00006 0.00002 1.98936 A11 1.88215 -0.00002 0.00015 -0.00054 -0.00039 1.88176 A12 1.89739 0.00004 0.00021 0.00046 0.00067 1.89806 A13 1.93224 0.00001 0.00000 -0.00017 -0.00017 1.93207 A14 1.88744 -0.00001 -0.00017 0.00010 -0.00007 1.88737 A15 1.87162 0.00000 -0.00015 0.00011 -0.00005 1.87157 A16 1.91923 0.00003 -0.00004 0.00035 0.00031 1.91954 A17 1.87256 -0.00003 0.00006 -0.00041 -0.00035 1.87221 A18 1.92394 0.00001 -0.00018 0.00023 0.00005 1.92399 A19 1.75967 -0.00002 0.00013 -0.00033 -0.00020 1.75947 A20 1.98708 0.00000 0.00006 0.00008 0.00014 1.98722 A21 1.99261 0.00001 -0.00001 0.00003 0.00002 1.99263 A22 1.88566 0.00004 -0.00006 0.00026 0.00020 1.88586 A23 2.28293 -0.00001 0.00013 -0.00023 -0.00011 2.28283 A24 2.11447 -0.00002 -0.00007 -0.00003 -0.00009 2.11438 A25 1.88578 0.00001 -0.00001 0.00003 0.00002 1.88580 A26 2.11438 0.00001 -0.00008 0.00013 0.00005 2.11444 A27 2.28290 -0.00001 0.00010 -0.00018 -0.00008 2.28282 A28 1.91927 0.00003 0.00007 0.00001 0.00008 1.91935 A29 1.87228 0.00000 -0.00015 0.00044 0.00029 1.87258 A30 1.92377 0.00001 -0.00010 0.00024 0.00014 1.92391 A31 1.75979 -0.00004 0.00014 -0.00044 -0.00029 1.75950 A32 1.98719 -0.00001 0.00012 -0.00020 -0.00008 1.98711 A33 1.99280 0.00000 -0.00007 -0.00008 -0.00015 1.99265 A34 1.74637 -0.00001 0.00001 0.00019 0.00020 1.74657 A35 1.94270 -0.00002 0.00015 -0.00051 -0.00037 1.94234 A36 1.96978 0.00000 0.00001 -0.00008 -0.00007 1.96970 A37 1.94204 0.00004 -0.00006 0.00063 0.00057 1.94261 A38 1.96994 0.00000 0.00002 -0.00018 -0.00016 1.96977 A39 1.89133 -0.00001 -0.00011 -0.00003 -0.00015 1.89118 A40 2.07740 -0.00005 0.00000 -0.00021 -0.00021 2.07719 A41 2.14585 0.00000 0.00005 -0.00006 -0.00001 2.14584 A42 2.05982 0.00005 -0.00005 0.00029 0.00023 2.06005 A43 2.09133 0.00005 0.00008 0.00011 0.00019 2.09152 A44 2.08028 -0.00005 -0.00017 -0.00002 -0.00019 2.08008 A45 2.11157 0.00000 0.00010 -0.00009 0.00001 2.11157 A46 2.09129 0.00006 0.00007 0.00016 0.00024 2.09153 A47 2.11158 -0.00001 0.00010 -0.00013 -0.00002 2.11156 A48 2.08030 -0.00005 -0.00017 -0.00004 -0.00021 2.08009 A49 2.07738 -0.00004 0.00000 -0.00016 -0.00016 2.07721 A50 2.14586 -0.00001 0.00006 -0.00011 -0.00004 2.14582 A51 2.05984 0.00005 -0.00006 0.00027 0.00021 2.06006 A52 2.03205 0.00006 -0.00015 0.00035 0.00020 2.03226 A53 2.13955 -0.00005 0.00005 -0.00023 -0.00019 2.13937 A54 2.04717 0.00001 -0.00006 0.00011 0.00005 2.04722 A55 2.09646 0.00004 0.00001 0.00012 0.00014 2.09660 A56 2.13956 -0.00005 0.00005 -0.00025 -0.00020 2.13936 A57 2.09645 0.00004 0.00001 0.00013 0.00015 2.09660 A58 2.04717 0.00001 -0.00006 0.00011 0.00005 2.04723 A59 2.03205 0.00006 -0.00014 0.00034 0.00020 2.03225 D1 0.73889 -0.00001 -0.00087 -0.00078 -0.00165 0.73724 D2 -1.36282 -0.00014 -0.00235 -0.00281 -0.00516 -1.36798 D3 2.89053 0.00008 -0.00109 0.00031 -0.00078 2.88976 D4 0.78882 -0.00005 -0.00257 -0.00171 -0.00428 0.78454 D5 -1.36841 0.00005 -0.00100 -0.00011 -0.00112 -1.36953 D6 2.81306 -0.00008 -0.00249 -0.00214 -0.00462 2.80844 D7 0.86881 0.00000 0.00045 0.00097 0.00142 0.87024 D8 -1.03014 0.00003 0.00033 0.00125 0.00158 -1.02856 D9 3.07369 0.00002 0.00058 0.00090 0.00148 3.07518 D10 -1.25562 -0.00002 0.00046 0.00056 0.00102 -1.25459 D11 3.12861 0.00001 0.00034 0.00084 0.00118 3.12980 D12 0.94926 0.00000 0.00059 0.00049 0.00109 0.95035 D13 2.98154 -0.00002 0.00089 0.00031 0.00120 2.98274 D14 1.08258 0.00001 0.00076 0.00060 0.00136 1.08394 D15 -1.09677 -0.00001 0.00102 0.00025 0.00126 -1.09551 D16 -0.73857 -0.00001 0.00116 -0.00024 0.00092 -0.73765 D17 -2.89141 0.00000 0.00107 0.00034 0.00141 -2.89000 D18 1.36799 -0.00001 0.00107 0.00026 0.00132 1.36931 D19 1.36410 0.00000 0.00258 0.00087 0.00345 1.36755 D20 -0.78874 0.00001 0.00249 0.00145 0.00394 -0.78480 D21 -2.81253 0.00000 0.00248 0.00137 0.00385 -2.80868 D22 -0.86940 0.00003 -0.00095 0.00088 -0.00007 -0.86946 D23 1.02954 0.00000 -0.00078 0.00046 -0.00033 1.02922 D24 -3.07423 0.00001 -0.00087 0.00036 -0.00051 -3.07474 D25 1.25602 0.00000 -0.00078 0.00009 -0.00069 1.25533 D26 -3.12823 -0.00003 -0.00061 -0.00034 -0.00095 -3.12918 D27 -0.94882 -0.00002 -0.00070 -0.00043 -0.00113 -0.94995 D28 -2.98150 0.00000 -0.00106 0.00018 -0.00088 -2.98238 D29 -1.08256 -0.00003 -0.00090 -0.00024 -0.00114 -1.08370 D30 1.09685 -0.00003 -0.00099 -0.00034 -0.00132 1.09553 D31 1.48393 -0.00005 0.00014 -0.00025 -0.00011 1.48382 D32 -1.64051 -0.00004 0.00024 -0.00027 -0.00003 -1.64054 D33 -0.48899 -0.00002 0.00003 0.00023 0.00026 -0.48873 D34 2.66975 0.00000 0.00013 0.00022 0.00035 2.67010 D35 -2.63054 -0.00001 -0.00008 0.00037 0.00030 -2.63024 D36 0.52820 0.00000 0.00002 0.00036 0.00038 0.52858 D37 -1.23968 0.00000 -0.00018 0.00000 -0.00018 -1.23986 D38 2.98945 -0.00003 -0.00017 -0.00062 -0.00080 2.98865 D39 0.85832 -0.00001 -0.00014 -0.00014 -0.00028 0.85804 D40 0.76848 0.00001 -0.00014 0.00010 -0.00004 0.76844 D41 -1.28557 -0.00002 -0.00014 -0.00052 -0.00066 -1.28623 D42 2.86649 0.00000 -0.00010 -0.00004 -0.00015 2.86634 D43 2.90618 0.00000 0.00001 -0.00001 0.00001 2.90619 D44 0.85213 -0.00003 0.00002 -0.00063 -0.00061 0.85151 D45 -1.27900 -0.00001 0.00005 -0.00015 -0.00010 -1.27910 D46 0.00034 -0.00002 0.00012 -0.00052 -0.00040 -0.00006 D47 -3.12650 0.00000 0.00009 0.00005 0.00014 -3.12636 D48 3.12677 -0.00003 0.00003 -0.00051 -0.00048 3.12629 D49 -0.00007 -0.00001 0.00001 0.00006 0.00006 -0.00001 D50 3.13442 -0.00002 -0.00017 -0.00060 -0.00077 3.13365 D51 -0.02333 0.00000 -0.00011 0.00012 0.00001 -0.02332 D52 0.01188 -0.00001 -0.00006 -0.00062 -0.00067 0.01120 D53 3.13732 0.00001 0.00000 0.00010 0.00010 3.13742 D54 -1.48413 0.00002 -0.00012 0.00016 0.00004 -1.48408 D55 0.48855 0.00001 -0.00019 0.00046 0.00026 0.48881 D56 2.63046 -0.00001 -0.00013 -0.00002 -0.00015 2.63031 D57 1.64078 0.00000 -0.00009 -0.00047 -0.00056 1.64022 D58 -2.66973 0.00000 -0.00016 -0.00018 -0.00034 -2.67007 D59 -0.52781 -0.00003 -0.00010 -0.00066 -0.00076 -0.52857 D60 -0.01179 0.00002 0.00005 0.00055 0.00060 -0.01119 D61 -3.13708 -0.00001 0.00005 -0.00043 -0.00038 -3.13746 D62 -3.13485 0.00004 0.00002 0.00126 0.00128 -3.13357 D63 0.02305 0.00001 0.00001 0.00028 0.00030 0.02334 D64 1.23987 -0.00001 0.00031 -0.00045 -0.00015 1.23973 D65 -2.98877 -0.00002 0.00046 -0.00068 -0.00023 -2.98899 D66 -0.85802 0.00000 0.00028 -0.00039 -0.00011 -0.85813 D67 -0.76829 -0.00002 0.00023 -0.00044 -0.00021 -0.76850 D68 1.28626 -0.00003 0.00037 -0.00067 -0.00029 1.28597 D69 -2.86618 -0.00002 0.00020 -0.00037 -0.00017 -2.86635 D70 -2.90630 0.00001 0.00003 0.00012 0.00015 -2.90614 D71 -0.85175 0.00000 0.00018 -0.00010 0.00007 -0.85167 D72 1.27900 0.00001 0.00000 0.00019 0.00019 1.27919 D73 0.01168 -0.00002 -0.00006 -0.00058 -0.00064 0.01104 D74 -3.12532 -0.00003 -0.00001 -0.00080 -0.00080 -3.12612 D75 3.13778 0.00001 -0.00005 0.00034 0.00029 3.13807 D76 0.00078 0.00000 0.00000 0.00013 0.00013 0.00091 D77 -0.00003 0.00000 0.00001 0.00003 0.00004 0.00001 D78 -3.13698 -0.00001 0.00004 -0.00015 -0.00011 -3.13708 D79 3.13688 0.00001 -0.00004 0.00024 0.00020 3.13708 D80 -0.00006 0.00000 -0.00001 0.00007 0.00006 -0.00001 D81 3.13694 0.00005 0.00005 0.00128 0.00133 3.13827 D82 0.00000 0.00004 0.00011 0.00106 0.00117 0.00117 D83 -0.01167 0.00002 0.00005 0.00057 0.00061 -0.01105 D84 -3.13790 0.00000 -0.00001 -0.00011 -0.00012 -3.13802 D85 3.12536 0.00002 0.00002 0.00074 0.00076 3.12612 D86 -0.00088 0.00000 -0.00004 0.00006 0.00002 -0.00085 D87 0.00008 -0.00004 -0.00009 -0.00115 -0.00124 -0.00116 D88 -3.13690 -0.00005 -0.00006 -0.00132 -0.00138 -3.13828 D89 -0.00003 0.00004 0.00010 0.00113 0.00122 0.00119 D90 -3.14092 0.00002 -0.00021 0.00080 0.00059 -3.14032 D91 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D92 -3.14088 -0.00002 -0.00031 -0.00034 -0.00065 -3.14153 D93 3.14083 0.00002 0.00031 0.00036 0.00067 3.14150 D94 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D95 0.00004 -0.00004 -0.00010 -0.00112 -0.00122 -0.00118 D96 3.14091 -0.00002 0.00020 -0.00077 -0.00057 3.14035 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.004965 0.001800 NO RMS Displacement 0.001052 0.001200 YES Predicted change in Energy=-1.802573D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037287 0.083492 -0.028451 2 7 0 0.042133 0.168254 1.438163 3 6 0 1.381774 0.080231 2.034473 4 6 0 2.294345 -1.004828 1.385440 5 6 0 1.551976 -2.326810 1.305265 6 6 0 0.769686 -2.324714 0.104490 7 6 0 0.998406 -1.001329 -0.603607 8 6 0 2.427369 -0.654791 -0.117288 9 1 0 3.178566 -1.284625 -0.607602 10 1 0 2.692512 0.395434 -0.288128 11 1 0 0.896813 -1.058360 -1.692806 12 6 0 -0.025792 -3.391533 -0.225544 13 6 0 -0.058332 -4.522469 0.639216 14 6 0 0.724691 -4.524585 1.841132 15 6 0 1.530679 -3.395737 2.163604 16 1 0 2.114513 -3.429991 3.079347 17 7 0 0.715143 -5.596313 2.682708 18 6 0 -0.046658 -6.612958 2.329957 19 6 0 -0.820526 -6.610869 1.142078 20 7 0 -0.833726 -5.592124 0.305224 21 1 0 -1.436408 -7.473043 0.889281 22 1 0 -0.065696 -7.476737 2.993346 23 1 0 -0.627617 -3.422560 -1.129683 24 1 0 3.249560 -1.064674 1.918275 25 1 0 1.259668 -0.107450 3.106856 26 1 0 1.880166 1.054217 1.929017 27 1 0 -0.522398 -0.594828 1.804875 28 1 0 -0.993362 -0.102236 -0.350050 29 1 0 0.336187 1.058114 -0.439339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.469070 0.000000 3 C 2.462380 1.469003 0.000000 4 C 2.877123 2.539952 1.559289 0.000000 5 C 3.143666 2.919355 2.520825 1.518281 0.000000 6 C 2.520623 2.919401 3.143763 2.389040 1.433123 7 C 1.559291 2.539922 2.876840 2.373979 2.388960 8 C 2.503088 2.964149 2.502719 1.548681 2.363391 9 H 3.474880 4.016618 3.474457 2.198260 2.718640 10 H 2.686067 3.171151 2.685491 2.218130 3.354152 11 H 2.193783 3.469585 3.927363 3.381058 3.320637 12 C 3.481181 3.929964 4.375164 3.697927 2.442614 13 C 4.655083 4.759336 5.020507 4.297177 2.803146 14 C 5.020183 4.759307 4.655477 3.880741 2.408686 15 C 4.374970 3.929893 3.481551 2.627769 1.371059 16 H 5.130091 4.464930 3.735013 2.963625 2.163521 17 N 6.330091 5.935660 5.752195 5.025785 3.645173 18 C 7.100111 6.840177 6.850292 6.150084 4.687930 19 C 6.849850 6.840201 7.100515 6.417892 4.899853 20 N 5.751749 5.935708 6.330430 5.656410 4.165805 21 H 7.753401 7.802357 8.142823 7.483481 5.965500 22 H 8.142415 7.802314 7.753861 7.073949 5.655813 23 H 3.734597 4.465013 5.130213 4.550729 3.446776 24 H 3.927687 3.469612 2.193840 1.095414 2.202399 25 H 3.370582 2.083972 1.095508 2.199799 2.873453 26 H 2.858355 2.098626 1.099166 2.169490 3.453712 27 H 2.033335 1.017579 2.033295 2.877163 2.748164 28 H 1.095517 2.084015 3.370536 3.825652 3.763980 29 H 1.099117 2.098412 2.858191 3.379339 3.997437 6 7 8 9 10 6 C 0.000000 7 C 1.518243 0.000000 8 C 2.363418 1.548720 0.000000 9 H 2.718743 2.198493 1.096081 0.000000 10 H 3.354193 2.218213 1.096567 1.777894 0.000000 11 H 2.202292 1.095412 2.233322 2.536781 2.703917 12 C 1.371062 2.627734 3.676884 3.853951 4.661997 13 C 2.408665 3.880686 4.659392 4.745070 5.710768 14 C 2.803102 4.297092 4.659380 4.745012 5.710749 15 C 2.442570 3.697832 3.676861 3.853817 4.661955 16 H 3.446733 4.550631 4.244772 4.396407 5.129118 17 N 4.165758 5.656322 5.932144 5.956950 6.974015 18 C 4.899812 6.417814 6.899969 6.886397 7.967119 19 C 4.687909 6.150030 6.899978 6.886436 7.967133 20 N 3.645160 5.025741 5.932160 5.957037 6.974043 21 H 5.655797 7.073904 7.901298 7.863534 8.963660 22 H 5.965458 7.483401 7.901289 7.863480 8.963641 23 H 2.163540 2.963624 4.244813 4.396631 5.129186 24 H 3.320737 3.381064 2.233275 2.536429 2.703781 25 H 3.764378 3.825547 3.472493 4.343398 3.719120 26 H 3.997404 3.378899 2.721673 3.686524 2.451456 27 H 2.748326 2.877303 3.521283 4.471353 3.961935 28 H 2.873039 2.199954 3.472881 4.343888 3.719835 29 H 3.453578 2.169522 2.722280 3.687256 2.452402 11 12 13 14 15 11 H 0.000000 12 C 2.906502 0.000000 13 C 4.283769 1.424038 0.000000 14 C 4.953086 2.473496 1.434480 0.000000 15 C 4.553791 2.851429 2.473508 1.424044 0.000000 16 H 5.466340 3.937599 3.445142 2.159379 1.086563 17 N 6.306437 3.723972 2.434597 1.362697 2.403561 18 C 6.922884 4.112007 2.688659 2.279305 3.586946 19 C 6.466543 3.586937 2.279304 2.688672 4.112026 20 N 5.248039 2.403554 1.362699 2.434608 3.723990 21 H 7.297894 4.459977 3.266117 3.777536 5.201147 22 H 8.005124 5.201128 3.777523 3.266115 4.459983 23 H 2.868874 1.086565 2.159372 3.445133 3.937601 24 H 4.309915 4.553918 4.953230 4.283912 2.906646 25 H 4.906388 4.852061 5.226735 4.625941 3.431617 26 H 4.306688 5.295234 6.043243 5.697884 4.469817 27 H 3.802998 3.491529 4.123164 4.123049 3.491261 28 H 2.507973 3.430914 4.625082 5.225912 4.851431 29 H 2.522884 4.469463 5.697528 6.043013 5.295178 16 17 18 19 20 16 H 0.000000 17 N 2.609312 0.000000 18 C 3.919634 1.318462 0.000000 19 C 4.741883 2.400239 1.417721 0.000000 20 N 4.589411 2.837506 2.400234 1.318461 0.000000 21 H 5.809622 3.371598 2.178692 1.089294 2.059661 22 H 4.597484 2.059660 1.089294 2.178690 3.371592 23 H 5.023472 4.589393 4.741863 3.919620 2.609300 24 H 2.868997 5.248179 6.466684 6.923032 6.306581 25 H 3.430859 5.532090 6.680696 7.105070 6.504851 26 H 4.635332 6.793738 7.915743 8.164959 7.360419 27 H 4.076239 5.226562 6.059697 6.059780 5.226743 28 H 5.700316 6.503959 7.104097 6.679717 5.531160 29 H 5.973833 7.360176 8.164614 7.915312 6.793286 21 22 23 24 25 21 H 0.000000 22 H 2.511166 0.000000 23 H 4.597474 5.809602 0.000000 24 H 8.005269 7.298031 5.466460 0.000000 25 H 8.150977 7.488382 5.700882 2.507722 0.000000 26 H 9.208414 8.814553 5.973789 2.522906 1.766860 27 H 6.998826 6.998693 4.076613 3.802799 2.260188 28 H 7.487391 8.149977 3.430182 4.906524 4.126302 29 H 8.814078 9.208068 4.634861 4.307240 3.845368 26 27 28 29 26 H 0.000000 27 H 2.916689 0.000000 28 H 3.845607 2.260123 0.000000 29 H 2.827189 2.916485 1.766942 0.000000 Stoichiometry C13H13N3 Framework group C1[X(C13H13N3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.814671 1.231379 0.777676 2 7 0 2.676857 0.000073 1.567016 3 6 0 2.815194 -1.231001 0.777528 4 6 0 2.083152 -1.187039 -0.598540 5 6 0 0.651953 -0.716595 -0.410048 6 6 0 0.651909 0.716527 -0.410149 7 6 0 2.083081 1.186940 -0.598620 8 6 0 2.676279 -0.000085 -1.397133 9 1 0 2.320091 -0.000320 -2.433726 10 1 0 3.772784 -0.000104 -1.408743 11 1 0 2.168257 2.154889 -1.104335 12 6 0 -0.508991 1.425693 -0.239249 13 6 0 -1.733047 0.717216 -0.073025 14 6 0 -1.733023 -0.717264 -0.072920 15 6 0 -0.508942 -1.425736 -0.239034 16 1 0 -0.543258 -2.511757 -0.237749 17 7 0 -2.891350 -1.418777 0.079064 18 6 0 -3.992777 -0.708888 0.224863 19 6 0 -3.992801 0.708833 0.224750 20 7 0 -2.891393 1.418729 0.078849 21 1 0 -4.926803 1.255551 0.348448 22 1 0 -4.926759 -1.255615 0.348668 23 1 0 -0.543333 2.511714 -0.238082 24 1 0 2.168420 -2.155026 -1.104172 25 1 0 2.445259 -2.063111 1.386527 26 1 0 3.883042 -1.413252 0.591381 27 1 0 1.756946 -0.000142 2.002023 28 1 0 2.444134 2.063191 1.386732 29 1 0 3.882487 1.413937 0.591940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4149160 0.3567758 0.3241227 Standard basis: 6-31G(d) (6D, 7F) There are 266 symmetry adapted cartesian basis functions of A symmetry. There are 266 symmetry adapted basis functions of A symmetry. 266 basis functions, 500 primitive gaussians, 266 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1059.9285892312 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 266 RedAO= T EigKep= 3.26D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-13362/300795/Gau-32612.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000070 0.000017 -0.000019 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=640286284. 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) = -667.460529827 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026626 0.000016941 0.000056972 2 7 0.000033437 -0.000086106 -0.000044715 3 6 -0.000002625 -0.000011966 0.000046901 4 6 -0.000013683 0.000048473 0.000032016 5 6 -0.000092313 0.000050499 -0.000180315 6 6 0.000145725 0.000048031 0.000165401 7 6 -0.000060649 0.000019610 -0.000046897 8 6 0.000028812 0.000032458 -0.000014159 9 1 -0.000023474 0.000002239 -0.000015928 10 1 -0.000000375 0.000003196 -0.000003752 11 1 0.000016615 -0.000006880 0.000005887 12 6 -0.000087823 -0.000095038 -0.000048031 13 6 -0.000034297 0.000025957 -0.000077028 14 6 0.000056108 0.000026918 0.000062130 15 6 0.000015044 -0.000100229 0.000104654 16 1 -0.000001651 0.000012332 -0.000009656 17 7 -0.000044918 -0.000077736 -0.000049454 18 6 0.000139183 0.000057318 0.000219274 19 6 -0.000142603 0.000059246 -0.000215233 20 7 0.000028815 -0.000077165 0.000061657 21 1 0.000005041 0.000000850 0.000001251 22 1 0.000001824 0.000000361 -0.000005460 23 1 0.000011864 0.000014085 0.000004924 24 1 -0.000006641 -0.000011151 -0.000013772 25 1 -0.000008913 0.000009418 0.000003173 26 1 -0.000010602 -0.000012034 -0.000008816 27 1 0.000004351 0.000038807 0.000004481 28 1 0.000014623 0.000004150 -0.000007104 29 1 0.000002499 0.000007413 -0.000028399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219274 RMS 0.000063131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196719 RMS 0.000025122 Search for a local minimum. Step number 7 out of a maximum of 174 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 3 4 5 6 7 DE= -2.08D-06 DEPred=-1.80D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-02 DXNew= 1.4270D+00 3.9308D-02 Trust test= 1.15D+00 RLast= 1.31D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00560 0.00894 0.01341 0.01668 0.01822 Eigenvalues --- 0.02134 0.02239 0.02777 0.02834 0.02853 Eigenvalues --- 0.02862 0.02898 0.02916 0.03011 0.03066 Eigenvalues --- 0.03174 0.03367 0.03543 0.03878 0.04205 Eigenvalues --- 0.04679 0.04864 0.05004 0.05400 0.05631 Eigenvalues --- 0.05718 0.06337 0.06760 0.07555 0.08591 Eigenvalues --- 0.08673 0.09456 0.09578 0.10290 0.10564 Eigenvalues --- 0.12220 0.13563 0.15626 0.15999 0.16000 Eigenvalues --- 0.16086 0.17939 0.18129 0.22371 0.22849 Eigenvalues --- 0.24080 0.24493 0.24973 0.25000 0.25479 Eigenvalues --- 0.25772 0.26970 0.28758 0.29161 0.30715 Eigenvalues --- 0.31788 0.31867 0.31919 0.31988 0.32031 Eigenvalues --- 0.32042 0.32187 0.32313 0.32785 0.33263 Eigenvalues --- 0.33289 0.33335 0.33534 0.38363 0.43331 Eigenvalues --- 0.45055 0.48180 0.50793 0.52783 0.55033 Eigenvalues --- 0.56866 0.58114 0.68344 0.70221 0.73920 Eigenvalues --- 0.77221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.01260927D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12061 -0.06445 -0.09481 0.03865 Iteration 1 RMS(Cart)= 0.00044955 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77614 -0.00002 0.00004 -0.00022 -0.00018 2.77596 R2 2.94663 -0.00003 -0.00002 -0.00010 -0.00012 2.94652 R3 2.07023 -0.00001 -0.00008 0.00004 -0.00004 2.07019 R4 2.07703 0.00002 -0.00005 0.00010 0.00005 2.07708 R5 2.77601 -0.00003 0.00004 -0.00011 -0.00007 2.77594 R6 1.92295 -0.00003 -0.00001 -0.00010 -0.00011 1.92283 R7 2.94663 -0.00002 0.00005 -0.00011 -0.00006 2.94657 R8 2.07021 0.00000 -0.00007 0.00006 -0.00001 2.07020 R9 2.07712 -0.00001 -0.00014 0.00009 -0.00004 2.07708 R10 2.86913 0.00003 0.00014 -0.00007 0.00007 2.86920 R11 2.92658 0.00003 0.00008 0.00007 0.00016 2.92674 R12 2.07003 -0.00001 -0.00012 0.00007 -0.00005 2.06998 R13 2.70821 -0.00010 -0.00005 -0.00022 -0.00027 2.70794 R14 2.59093 0.00011 0.00015 0.00009 0.00024 2.59117 R15 2.86906 0.00004 0.00016 0.00002 0.00018 2.86924 R16 2.59093 0.00011 0.00014 0.00008 0.00023 2.59116 R17 2.92666 0.00000 0.00009 -0.00006 0.00003 2.92669 R18 2.07003 -0.00001 -0.00013 0.00009 -0.00004 2.06999 R19 2.07129 -0.00001 -0.00010 0.00006 -0.00004 2.07125 R20 2.07221 0.00000 -0.00007 0.00007 0.00000 2.07221 R21 2.69104 0.00000 0.00000 -0.00002 -0.00002 2.69102 R22 2.05331 -0.00001 -0.00009 0.00004 -0.00005 2.05327 R23 2.71077 0.00008 -0.00007 0.00013 0.00006 2.71083 R24 2.57513 0.00001 -0.00006 0.00006 0.00000 2.57513 R25 2.69105 -0.00001 -0.00001 -0.00003 -0.00004 2.69102 R26 2.57512 0.00001 -0.00006 0.00006 0.00000 2.57512 R27 2.05331 -0.00001 -0.00009 0.00005 -0.00004 2.05327 R28 2.49153 -0.00008 -0.00009 -0.00009 -0.00017 2.49136 R29 2.67910 0.00020 0.00011 0.00031 0.00042 2.67952 R30 2.05847 0.00000 -0.00006 0.00005 -0.00002 2.05845 R31 2.49153 -0.00008 -0.00009 -0.00009 -0.00017 2.49136 R32 2.05847 0.00000 -0.00006 0.00004 -0.00002 2.05845 A1 1.98925 -0.00001 0.00000 -0.00006 -0.00006 1.98919 A2 1.88174 0.00000 0.00005 -0.00002 0.00002 1.88176 A3 1.89774 0.00002 0.00020 0.00004 0.00023 1.89797 A4 1.93227 0.00000 0.00012 -0.00010 0.00002 1.93229 A5 1.88746 -0.00001 -0.00022 0.00013 -0.00010 1.88736 A6 1.87175 0.00000 -0.00015 0.00004 -0.00011 1.87164 A7 1.98756 0.00003 0.00008 0.00021 0.00030 1.98785 A8 1.89091 0.00000 0.00017 0.00005 0.00023 1.89114 A9 1.89094 0.00000 0.00034 0.00006 0.00040 1.89134 A10 1.98936 -0.00002 -0.00006 -0.00011 -0.00016 1.98919 A11 1.88176 0.00000 0.00004 -0.00004 0.00000 1.88176 A12 1.89806 0.00000 -0.00015 0.00013 -0.00002 1.89804 A13 1.93207 0.00002 0.00020 0.00003 0.00023 1.93230 A14 1.88737 0.00000 -0.00004 -0.00005 -0.00008 1.88729 A15 1.87157 0.00000 -0.00001 0.00006 0.00005 1.87162 A16 1.91954 0.00000 0.00007 -0.00017 -0.00010 1.91944 A17 1.87221 0.00001 -0.00003 0.00011 0.00009 1.87230 A18 1.92399 0.00000 -0.00002 0.00014 0.00012 1.92411 A19 1.75947 0.00000 -0.00002 0.00006 0.00004 1.75951 A20 1.98722 0.00000 0.00000 -0.00009 -0.00009 1.98713 A21 1.99263 0.00000 0.00000 -0.00006 -0.00006 1.99257 A22 1.88586 0.00001 0.00003 0.00000 0.00002 1.88588 A23 2.28283 -0.00003 -0.00003 -0.00009 -0.00012 2.28271 A24 2.11438 0.00002 0.00000 0.00009 0.00009 2.11447 A25 1.88580 0.00001 0.00003 0.00007 0.00010 1.88590 A26 2.11444 0.00001 0.00000 0.00003 0.00003 2.11447 A27 2.28282 -0.00002 -0.00003 -0.00011 -0.00013 2.28269 A28 1.91935 0.00000 0.00012 0.00002 0.00015 1.91949 A29 1.87258 -0.00001 -0.00014 -0.00016 -0.00029 1.87228 A30 1.92391 0.00001 0.00006 0.00014 0.00020 1.92411 A31 1.75950 0.00000 -0.00003 0.00002 0.00000 1.75950 A32 1.98711 0.00001 0.00001 0.00001 0.00002 1.98714 A33 1.99265 -0.00001 -0.00004 -0.00007 -0.00011 1.99255 A34 1.74657 -0.00002 0.00003 -0.00003 0.00000 1.74657 A35 1.94234 0.00001 -0.00001 0.00014 0.00013 1.94247 A36 1.96970 0.00001 0.00002 0.00003 0.00005 1.96976 A37 1.94261 -0.00002 0.00004 -0.00023 -0.00019 1.94242 A38 1.96977 0.00001 -0.00001 -0.00001 -0.00001 1.96976 A39 1.89118 0.00000 -0.00007 0.00008 0.00001 1.89120 A40 2.07719 -0.00001 -0.00003 -0.00006 -0.00009 2.07710 A41 2.14584 -0.00001 -0.00003 -0.00005 -0.00008 2.14576 A42 2.06005 0.00002 0.00007 0.00011 0.00018 2.06023 A43 2.09152 0.00000 0.00004 0.00002 0.00005 2.09157 A44 2.08008 0.00001 -0.00003 0.00003 0.00001 2.08009 A45 2.11157 -0.00001 -0.00001 -0.00005 -0.00006 2.11152 A46 2.09153 0.00000 0.00004 0.00000 0.00004 2.09157 A47 2.11156 -0.00001 -0.00001 -0.00003 -0.00004 2.11152 A48 2.08009 0.00001 -0.00003 0.00003 0.00000 2.08009 A49 2.07721 -0.00002 -0.00004 -0.00008 -0.00012 2.07710 A50 2.14582 0.00000 -0.00003 -0.00002 -0.00005 2.14576 A51 2.06006 0.00002 0.00007 0.00010 0.00017 2.06023 A52 2.03226 0.00002 0.00006 0.00008 0.00014 2.03239 A53 2.13937 -0.00002 -0.00005 -0.00005 -0.00010 2.13927 A54 2.04722 0.00001 -0.00002 0.00007 0.00006 2.04728 A55 2.09660 0.00001 0.00006 -0.00002 0.00004 2.09664 A56 2.13936 -0.00001 -0.00005 -0.00004 -0.00009 2.13927 A57 2.09660 0.00000 0.00006 -0.00003 0.00003 2.09663 A58 2.04723 0.00001 -0.00002 0.00007 0.00005 2.04728 A59 2.03225 0.00003 0.00006 0.00009 0.00014 2.03239 D1 0.73724 0.00001 0.00003 0.00012 0.00015 0.73739 D2 -1.36798 0.00000 -0.00059 -0.00012 -0.00072 -1.36870 D3 2.88976 0.00000 0.00022 -0.00007 0.00015 2.88990 D4 0.78454 -0.00001 -0.00040 -0.00032 -0.00072 0.78382 D5 -1.36953 0.00001 0.00017 -0.00002 0.00015 -1.36938 D6 2.80844 0.00000 -0.00045 -0.00027 -0.00072 2.80772 D7 0.87024 -0.00002 -0.00010 -0.00028 -0.00038 0.86985 D8 -1.02856 -0.00002 -0.00006 -0.00024 -0.00030 -1.02886 D9 3.07518 -0.00001 0.00004 -0.00015 -0.00010 3.07508 D10 -1.25459 -0.00001 -0.00025 -0.00013 -0.00038 -1.25497 D11 3.12980 -0.00001 -0.00021 -0.00009 -0.00030 3.12950 D12 0.95035 0.00000 -0.00011 0.00001 -0.00010 0.95025 D13 2.98274 0.00000 -0.00001 -0.00019 -0.00020 2.98254 D14 1.08394 0.00001 0.00003 -0.00015 -0.00012 1.08382 D15 -1.09551 0.00001 0.00014 -0.00005 0.00008 -1.09543 D16 -0.73765 0.00001 0.00010 0.00022 0.00031 -0.73734 D17 -2.89000 -0.00001 -0.00015 0.00028 0.00013 -2.88987 D18 1.36931 -0.00001 -0.00009 0.00017 0.00008 1.36939 D19 1.36755 0.00002 0.00063 0.00046 0.00109 1.36864 D20 -0.78480 0.00001 0.00038 0.00053 0.00091 -0.78389 D21 -2.80868 0.00001 0.00044 0.00042 0.00086 -2.80782 D22 -0.86946 -0.00001 -0.00011 -0.00040 -0.00051 -0.86997 D23 1.02922 -0.00001 -0.00012 -0.00035 -0.00047 1.02875 D24 -3.07474 -0.00001 -0.00015 -0.00026 -0.00040 -3.07514 D25 1.25533 0.00000 0.00006 -0.00051 -0.00045 1.25488 D26 -3.12918 0.00000 0.00005 -0.00046 -0.00041 -3.12959 D27 -0.94995 0.00000 0.00002 -0.00037 -0.00035 -0.95030 D28 -2.98238 0.00001 0.00014 -0.00045 -0.00031 -2.98269 D29 -1.08370 0.00001 0.00013 -0.00041 -0.00027 -1.08398 D30 1.09553 0.00001 0.00010 -0.00031 -0.00021 1.09532 D31 1.48382 0.00001 -0.00001 0.00013 0.00013 1.48394 D32 -1.64054 0.00001 0.00007 0.00023 0.00030 -1.64024 D33 -0.48873 0.00000 0.00001 0.00004 0.00005 -0.48868 D34 2.67010 0.00000 0.00009 0.00014 0.00023 2.67033 D35 -2.63024 0.00001 0.00003 0.00011 0.00014 -2.63010 D36 0.52858 0.00001 0.00010 0.00022 0.00032 0.52890 D37 -1.23986 -0.00001 -0.00009 0.00001 -0.00007 -1.23993 D38 2.98865 0.00001 -0.00015 0.00023 0.00009 2.98874 D39 0.85804 0.00000 -0.00007 0.00001 -0.00006 0.85798 D40 0.76844 -0.00001 -0.00003 -0.00011 -0.00014 0.76831 D41 -1.28623 0.00001 -0.00009 0.00011 0.00003 -1.28621 D42 2.86634 0.00000 -0.00001 -0.00011 -0.00013 2.86622 D43 2.90619 -0.00002 -0.00004 -0.00021 -0.00025 2.90594 D44 0.85151 0.00001 -0.00010 0.00001 -0.00009 0.85142 D45 -1.27910 -0.00001 -0.00003 -0.00021 -0.00024 -1.27934 D46 -0.00006 0.00000 0.00002 0.00004 0.00006 0.00000 D47 -3.12636 0.00001 0.00008 0.00010 0.00018 -3.12618 D48 3.12629 0.00000 -0.00005 -0.00005 -0.00010 3.12619 D49 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 D50 3.13365 -0.00001 -0.00029 -0.00013 -0.00042 3.13323 D51 -0.02332 0.00000 0.00000 -0.00007 -0.00007 -0.02339 D52 0.01120 -0.00001 -0.00020 -0.00002 -0.00022 0.01098 D53 3.13742 0.00000 0.00009 0.00004 0.00013 3.13754 D54 -1.48408 0.00001 0.00008 0.00008 0.00016 -1.48393 D55 0.48881 0.00000 -0.00004 -0.00008 -0.00012 0.48869 D56 2.63031 0.00000 -0.00010 -0.00014 -0.00024 2.63007 D57 1.64022 0.00001 0.00001 0.00001 0.00003 1.64024 D58 -2.67007 0.00000 -0.00011 -0.00014 -0.00025 -2.67032 D59 -0.52857 -0.00001 -0.00017 -0.00020 -0.00037 -0.52894 D60 -0.01119 0.00000 0.00019 0.00001 0.00020 -0.01099 D61 -3.13746 0.00000 -0.00009 0.00000 -0.00009 -3.13755 D62 -3.13357 0.00000 0.00027 0.00008 0.00034 -3.13323 D63 0.02334 0.00000 -0.00001 0.00006 0.00005 0.02340 D64 1.23973 0.00001 0.00012 0.00014 0.00026 1.23999 D65 -2.98899 0.00001 0.00014 0.00019 0.00034 -2.98865 D66 -0.85813 0.00000 0.00008 0.00012 0.00020 -0.85792 D67 -0.76850 0.00001 0.00004 0.00016 0.00021 -0.76829 D68 1.28597 0.00001 0.00007 0.00021 0.00028 1.28625 D69 -2.86635 0.00000 0.00000 0.00014 0.00015 -2.86621 D70 -2.90614 0.00001 0.00007 0.00017 0.00024 -2.90591 D71 -0.85167 0.00001 0.00009 0.00022 0.00031 -0.85136 D72 1.27919 0.00000 0.00003 0.00015 0.00018 1.27937 D73 0.01104 0.00000 -0.00020 -0.00001 -0.00021 0.01083 D74 -3.12612 -0.00001 -0.00025 -0.00016 -0.00041 -3.12653 D75 3.13807 0.00000 0.00007 0.00000 0.00007 3.13814 D76 0.00091 0.00000 0.00002 -0.00015 -0.00013 0.00078 D77 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 D78 -3.13708 0.00000 -0.00005 -0.00015 -0.00020 -3.13729 D79 3.13708 0.00001 0.00006 0.00015 0.00021 3.13729 D80 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D81 3.13827 0.00001 0.00040 0.00028 0.00068 3.13895 D82 0.00117 0.00001 0.00035 0.00013 0.00048 0.00165 D83 -0.01105 0.00000 0.00019 0.00002 0.00021 -0.01084 D84 -3.13802 0.00000 -0.00008 -0.00004 -0.00012 -3.13814 D85 3.12612 0.00001 0.00025 0.00016 0.00041 3.12653 D86 -0.00085 0.00000 -0.00003 0.00011 0.00008 -0.00077 D87 -0.00116 -0.00001 -0.00035 -0.00013 -0.00048 -0.00164 D88 -3.13828 -0.00002 -0.00041 -0.00028 -0.00068 -3.13896 D89 0.00119 0.00001 0.00035 0.00013 0.00048 0.00167 D90 -3.14032 0.00000 0.00008 0.00001 0.00009 -3.14023 D91 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D92 -3.14153 -0.00001 -0.00028 -0.00010 -0.00038 3.14127 D93 3.14150 0.00001 0.00028 0.00012 0.00040 -3.14128 D94 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 D95 -0.00118 -0.00001 -0.00036 -0.00013 -0.00049 -0.00167 D96 3.14035 0.00000 -0.00008 -0.00003 -0.00011 3.14023 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001675 0.001800 YES RMS Displacement 0.000450 0.001200 YES Predicted change in Energy=-2.403115D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4691 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5593 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0991 -DE/DX = 0.0 ! ! R5 R(2,3) 1.469 -DE/DX = 0.0 ! ! R6 R(2,27) 1.0176 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5593 -DE/DX = 0.0 ! ! R8 R(3,25) 1.0955 -DE/DX = 0.0 ! ! R9 R(3,26) 1.0992 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5183 -DE/DX = 0.0 ! ! R11 R(4,8) 1.5487 -DE/DX = 0.0 ! ! R12 R(4,24) 1.0954 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4331 -DE/DX = -0.0001 ! ! R14 R(5,15) 1.3711 -DE/DX = 0.0001 ! ! R15 R(6,7) 1.5182 -DE/DX = 0.0 ! ! R16 R(6,12) 1.3711 -DE/DX = 0.0001 ! ! R17 R(7,8) 1.5487 -DE/DX = 0.0 ! ! R18 R(7,11) 1.0954 -DE/DX = 0.0 ! ! R19 R(8,9) 1.0961 -DE/DX = 0.0 ! ! R20 R(8,10) 1.0966 -DE/DX = 0.0 ! ! R21 R(12,13) 1.424 -DE/DX = 0.0 ! ! R22 R(12,23) 1.0866 -DE/DX = 0.0 ! ! R23 R(13,14) 1.4345 -DE/DX = 0.0001 ! ! R24 R(13,20) 1.3627 -DE/DX = 0.0 ! ! R25 R(14,15) 1.424 -DE/DX = 0.0 ! ! R26 R(14,17) 1.3627 -DE/DX = 0.0 ! ! R27 R(15,16) 1.0866 -DE/DX = 0.0 ! ! R28 R(17,18) 1.3185 -DE/DX = -0.0001 ! ! R29 R(18,19) 1.4177 -DE/DX = 0.0002 ! ! R30 R(18,22) 1.0893 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3185 -DE/DX = -0.0001 ! ! R32 R(19,21) 1.0893 -DE/DX = 0.0 ! ! A1 A(2,1,7) 113.9756 -DE/DX = 0.0 ! ! A2 A(2,1,28) 107.8155 -DE/DX = 0.0 ! ! A3 A(2,1,29) 108.7325 -DE/DX = 0.0 ! ! A4 A(7,1,28) 110.7111 -DE/DX = 0.0 ! ! A5 A(7,1,29) 108.1435 -DE/DX = 0.0 ! ! A6 A(28,1,29) 107.2434 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.8787 -DE/DX = 0.0 ! ! A8 A(1,2,27) 108.3413 -DE/DX = 0.0 ! ! A9 A(3,2,27) 108.3429 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.9817 -DE/DX = 0.0 ! ! A11 A(2,3,25) 107.8171 -DE/DX = 0.0 ! ! A12 A(2,3,26) 108.751 -DE/DX = 0.0 ! ! A13 A(4,3,25) 110.6995 -DE/DX = 0.0 ! ! A14 A(4,3,26) 108.1386 -DE/DX = 0.0 ! ! A15 A(25,3,26) 107.2333 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.9817 -DE/DX = 0.0 ! ! A17 A(3,4,8) 107.27 -DE/DX = 0.0 ! ! A18 A(3,4,24) 110.2364 -DE/DX = 0.0 ! ! A19 A(5,4,8) 100.8104 -DE/DX = 0.0 ! ! A20 A(5,4,24) 113.8592 -DE/DX = 0.0 ! ! A21 A(8,4,24) 114.1694 -DE/DX = 0.0 ! ! A22 A(4,5,6) 108.0516 -DE/DX = 0.0 ! ! A23 A(4,5,15) 130.7964 -DE/DX = 0.0 ! ! A24 A(6,5,15) 121.1449 -DE/DX = 0.0 ! ! A25 A(5,6,7) 108.0484 -DE/DX = 0.0 ! ! A26 A(5,6,12) 121.1483 -DE/DX = 0.0 ! ! A27 A(7,6,12) 130.7961 -DE/DX = 0.0 ! ! A28 A(1,7,6) 109.9704 -DE/DX = 0.0 ! ! A29 A(1,7,8) 107.2908 -DE/DX = 0.0 ! ! A30 A(1,7,11) 110.2319 -DE/DX = 0.0 ! ! A31 A(6,7,8) 100.8119 -DE/DX = 0.0 ! ! A32 A(6,7,11) 113.8532 -DE/DX = 0.0 ! ! A33 A(8,7,11) 114.1706 -DE/DX = 0.0 ! ! A34 A(4,8,7) 100.071 -DE/DX = 0.0 ! ! A35 A(4,8,9) 111.2877 -DE/DX = 0.0 ! ! A36 A(4,8,10) 112.8558 -DE/DX = 0.0 ! ! A37 A(7,8,9) 111.3034 -DE/DX = 0.0 ! ! A38 A(7,8,10) 112.8597 -DE/DX = 0.0 ! ! A39 A(9,8,10) 108.3568 -DE/DX = 0.0 ! ! A40 A(6,12,13) 119.0142 -DE/DX = 0.0 ! ! A41 A(6,12,23) 122.9478 -DE/DX = 0.0 ! ! A42 A(13,12,23) 118.0324 -DE/DX = 0.0 ! ! A43 A(12,13,14) 119.8352 -DE/DX = 0.0 ! ! A44 A(12,13,20) 119.1801 -DE/DX = 0.0 ! ! A45 A(14,13,20) 120.9843 -DE/DX = 0.0 ! ! A46 A(13,14,15) 119.8356 -DE/DX = 0.0 ! ! A47 A(13,14,17) 120.9836 -DE/DX = 0.0 ! ! A48 A(15,14,17) 119.1803 -DE/DX = 0.0 ! ! A49 A(5,15,14) 119.0156 -DE/DX = 0.0 ! ! A50 A(5,15,16) 122.9462 -DE/DX = 0.0 ! ! A51 A(14,15,16) 118.0326 -DE/DX = 0.0 ! ! A52 A(14,17,18) 116.4397 -DE/DX = 0.0 ! ! A53 A(17,18,19) 122.5767 -DE/DX = 0.0 ! ! A54 A(17,18,22) 117.2973 -DE/DX = 0.0 ! ! A55 A(19,18,22) 120.126 -DE/DX = 0.0 ! ! A56 A(18,19,20) 122.5763 -DE/DX = 0.0 ! ! A57 A(18,19,21) 120.1263 -DE/DX = 0.0 ! ! A58 A(20,19,21) 117.2974 -DE/DX = 0.0 ! ! A59 A(13,20,19) 116.4395 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 42.2407 -DE/DX = 0.0 ! ! D2 D(7,1,2,27) -78.3794 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) 165.5708 -DE/DX = 0.0 ! ! D4 D(28,1,2,27) 44.9508 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) -78.4683 -DE/DX = 0.0 ! ! D6 D(29,1,2,27) 160.9117 -DE/DX = 0.0 ! ! D7 D(2,1,7,6) 49.8609 -DE/DX = 0.0 ! ! D8 D(2,1,7,8) -58.9321 -DE/DX = 0.0 ! ! D9 D(2,1,7,11) 176.1947 -DE/DX = 0.0 ! ! D10 D(28,1,7,6) -71.8829 -DE/DX = 0.0 ! ! D11 D(28,1,7,8) 179.3241 -DE/DX = 0.0 ! ! D12 D(28,1,7,11) 54.451 -DE/DX = 0.0 ! ! D13 D(29,1,7,6) 170.8983 -DE/DX = 0.0 ! ! D14 D(29,1,7,8) 62.1052 -DE/DX = 0.0 ! ! D15 D(29,1,7,11) -62.7679 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -42.2643 -DE/DX = 0.0 ! ! D17 D(1,2,3,25) -165.5849 -DE/DX = 0.0 ! ! D18 D(1,2,3,26) 78.4556 -DE/DX = 0.0 ! ! D19 D(27,2,3,4) 78.3549 -DE/DX = 0.0 ! ! D20 D(27,2,3,25) -44.9657 -DE/DX = 0.0 ! ! D21 D(27,2,3,26) -160.9253 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -49.8166 -DE/DX = 0.0 ! ! D23 D(2,3,4,8) 58.9697 -DE/DX = 0.0 ! ! D24 D(2,3,4,24) -176.1696 -DE/DX = 0.0 ! ! D25 D(25,3,4,5) 71.9249 -DE/DX = 0.0 ! ! D26 D(25,3,4,8) -179.2888 -DE/DX = 0.0 ! ! D27 D(25,3,4,24) -54.4281 -DE/DX = 0.0 ! ! D28 D(26,3,4,5) -170.8779 -DE/DX = 0.0 ! ! D29 D(26,3,4,8) -62.0916 -DE/DX = 0.0 ! ! D30 D(26,3,4,24) 62.7691 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 85.0165 -DE/DX = 0.0 ! ! D32 D(3,4,5,15) -93.996 -DE/DX = 0.0 ! ! D33 D(8,4,5,6) -28.0019 -DE/DX = 0.0 ! ! D34 D(8,4,5,15) 152.9855 -DE/DX = 0.0 ! ! D35 D(24,4,5,6) -150.7018 -DE/DX = 0.0 ! ! D36 D(24,4,5,15) 30.2856 -DE/DX = 0.0 ! ! D37 D(3,4,8,7) -71.0389 -DE/DX = 0.0 ! ! D38 D(3,4,8,9) 171.2371 -DE/DX = 0.0 ! ! D39 D(3,4,8,10) 49.1621 -DE/DX = 0.0 ! ! D40 D(5,4,8,7) 44.0285 -DE/DX = 0.0 ! ! D41 D(5,4,8,9) -73.6956 -DE/DX = 0.0 ! ! D42 D(5,4,8,10) 164.2294 -DE/DX = 0.0 ! ! D43 D(24,4,8,7) 166.5122 -DE/DX = 0.0 ! ! D44 D(24,4,8,9) 48.7881 -DE/DX = 0.0 ! ! D45 D(24,4,8,10) -73.2869 -DE/DX = 0.0 ! ! D46 D(4,5,6,7) -0.0034 -DE/DX = 0.0 ! ! D47 D(4,5,6,12) -179.1271 -DE/DX = 0.0 ! ! D48 D(15,5,6,7) 179.1232 -DE/DX = 0.0 ! ! D49 D(15,5,6,12) -0.0005 -DE/DX = 0.0 ! ! D50 D(4,5,15,14) 179.5449 -DE/DX = 0.0 ! ! D51 D(4,5,15,16) -1.3362 -DE/DX = 0.0 ! ! D52 D(6,5,15,14) 0.6418 -DE/DX = 0.0 ! ! D53 D(6,5,15,16) 179.7607 -DE/DX = 0.0 ! ! D54 D(5,6,7,1) -85.0318 -DE/DX = 0.0 ! ! D55 D(5,6,7,8) 28.0068 -DE/DX = 0.0 ! ! D56 D(5,6,7,11) 150.7059 -DE/DX = 0.0 ! ! D57 D(12,6,7,1) 93.9775 -DE/DX = 0.0 ! ! D58 D(12,6,7,8) -152.9839 -DE/DX = 0.0 ! ! D59 D(12,6,7,11) -30.2849 -DE/DX = 0.0 ! ! D60 D(5,6,12,13) -0.641 -DE/DX = 0.0 ! ! D61 D(5,6,12,23) -179.7633 -DE/DX = 0.0 ! ! D62 D(7,6,12,13) -179.5403 -DE/DX = 0.0 ! ! D63 D(7,6,12,23) 1.3374 -DE/DX = 0.0 ! ! D64 D(1,7,8,4) 71.031 -DE/DX = 0.0 ! ! D65 D(1,7,8,9) -171.2566 -DE/DX = 0.0 ! ! D66 D(1,7,8,10) -49.1671 -DE/DX = 0.0 ! ! D67 D(6,7,8,4) -44.0318 -DE/DX = 0.0 ! ! D68 D(6,7,8,9) 73.6805 -DE/DX = 0.0 ! ! D69 D(6,7,8,10) -164.23 -DE/DX = 0.0 ! ! D70 D(11,7,8,4) -166.5098 -DE/DX = 0.0 ! ! D71 D(11,7,8,9) -48.7974 -DE/DX = 0.0 ! ! D72 D(11,7,8,10) 73.2921 -DE/DX = 0.0 ! ! D73 D(6,12,13,14) 0.6325 -DE/DX = 0.0 ! ! D74 D(6,12,13,20) -179.1135 -DE/DX = 0.0 ! ! D75 D(23,12,13,14) 179.798 -DE/DX = 0.0 ! ! D76 D(23,12,13,20) 0.052 -DE/DX = 0.0 ! ! D77 D(12,13,14,15) 0.0003 -DE/DX = 0.0 ! ! D78 D(12,13,14,17) -179.7416 -DE/DX = 0.0 ! ! D79 D(20,13,14,15) 179.7416 -DE/DX = 0.0 ! ! D80 D(20,13,14,17) -0.0003 -DE/DX = 0.0 ! ! D81 D(12,13,20,19) 179.8098 -DE/DX = 0.0 ! ! D82 D(14,13,20,19) 0.0668 -DE/DX = 0.0 ! ! D83 D(13,14,15,5) -0.6332 -DE/DX = 0.0 ! ! D84 D(13,14,15,16) -179.7955 -DE/DX = 0.0 ! ! D85 D(17,14,15,5) 179.1134 -DE/DX = 0.0 ! ! D86 D(17,14,15,16) -0.0488 -DE/DX = 0.0 ! ! D87 D(13,14,17,18) -0.0666 -DE/DX = 0.0 ! ! D88 D(15,14,17,18) -179.8102 -DE/DX = 0.0 ! ! D89 D(14,17,18,19) 0.0681 -DE/DX = 0.0 ! ! D90 D(14,17,18,22) -179.9273 -DE/DX = 0.0 ! ! D91 D(17,18,19,20) -0.0005 -DE/DX = 0.0 ! ! D92 D(17,18,19,21) 180.0034 -DE/DX = 0.0 ! ! D93 D(22,18,19,20) -180.0052 -DE/DX = 0.0 ! ! D94 D(22,18,19,21) -0.0013 -DE/DX = 0.0 ! ! D95 D(18,19,20,13) -0.0676 -DE/DX = 0.0 ! ! D96 D(21,19,20,13) 179.9286 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037287 0.083492 -0.028451 2 7 0 0.042133 0.168254 1.438163 3 6 0 1.381774 0.080231 2.034473 4 6 0 2.294345 -1.004828 1.385440 5 6 0 1.551976 -2.326810 1.305265 6 6 0 0.769686 -2.324714 0.104490 7 6 0 0.998406 -1.001329 -0.603607 8 6 0 2.427369 -0.654791 -0.117288 9 1 0 3.178566 -1.284625 -0.607602 10 1 0 2.692512 0.395434 -0.288128 11 1 0 0.896813 -1.058360 -1.692806 12 6 0 -0.025792 -3.391533 -0.225544 13 6 0 -0.058332 -4.522469 0.639216 14 6 0 0.724691 -4.524585 1.841132 15 6 0 1.530679 -3.395737 2.163604 16 1 0 2.114513 -3.429991 3.079347 17 7 0 0.715143 -5.596313 2.682708 18 6 0 -0.046658 -6.612958 2.329957 19 6 0 -0.820526 -6.610869 1.142078 20 7 0 -0.833726 -5.592124 0.305224 21 1 0 -1.436408 -7.473043 0.889281 22 1 0 -0.065696 -7.476737 2.993346 23 1 0 -0.627617 -3.422560 -1.129683 24 1 0 3.249560 -1.064674 1.918275 25 1 0 1.259668 -0.107450 3.106856 26 1 0 1.880166 1.054217 1.929017 27 1 0 -0.522398 -0.594828 1.804875 28 1 0 -0.993362 -0.102236 -0.350050 29 1 0 0.336187 1.058114 -0.439339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.469070 0.000000 3 C 2.462380 1.469003 0.000000 4 C 2.877123 2.539952 1.559289 0.000000 5 C 3.143666 2.919355 2.520825 1.518281 0.000000 6 C 2.520623 2.919401 3.143763 2.389040 1.433123 7 C 1.559291 2.539922 2.876840 2.373979 2.388960 8 C 2.503088 2.964149 2.502719 1.548681 2.363391 9 H 3.474880 4.016618 3.474457 2.198260 2.718640 10 H 2.686067 3.171151 2.685491 2.218130 3.354152 11 H 2.193783 3.469585 3.927363 3.381058 3.320637 12 C 3.481181 3.929964 4.375164 3.697927 2.442614 13 C 4.655083 4.759336 5.020507 4.297177 2.803146 14 C 5.020183 4.759307 4.655477 3.880741 2.408686 15 C 4.374970 3.929893 3.481551 2.627769 1.371059 16 H 5.130091 4.464930 3.735013 2.963625 2.163521 17 N 6.330091 5.935660 5.752195 5.025785 3.645173 18 C 7.100111 6.840177 6.850292 6.150084 4.687930 19 C 6.849850 6.840201 7.100515 6.417892 4.899853 20 N 5.751749 5.935708 6.330430 5.656410 4.165805 21 H 7.753401 7.802357 8.142823 7.483481 5.965500 22 H 8.142415 7.802314 7.753861 7.073949 5.655813 23 H 3.734597 4.465013 5.130213 4.550729 3.446776 24 H 3.927687 3.469612 2.193840 1.095414 2.202399 25 H 3.370582 2.083972 1.095508 2.199799 2.873453 26 H 2.858355 2.098626 1.099166 2.169490 3.453712 27 H 2.033335 1.017579 2.033295 2.877163 2.748164 28 H 1.095517 2.084015 3.370536 3.825652 3.763980 29 H 1.099117 2.098412 2.858191 3.379339 3.997437 6 7 8 9 10 6 C 0.000000 7 C 1.518243 0.000000 8 C 2.363418 1.548720 0.000000 9 H 2.718743 2.198493 1.096081 0.000000 10 H 3.354193 2.218213 1.096567 1.777894 0.000000 11 H 2.202292 1.095412 2.233322 2.536781 2.703917 12 C 1.371062 2.627734 3.676884 3.853951 4.661997 13 C 2.408665 3.880686 4.659392 4.745070 5.710768 14 C 2.803102 4.297092 4.659380 4.745012 5.710749 15 C 2.442570 3.697832 3.676861 3.853817 4.661955 16 H 3.446733 4.550631 4.244772 4.396407 5.129118 17 N 4.165758 5.656322 5.932144 5.956950 6.974015 18 C 4.899812 6.417814 6.899969 6.886397 7.967119 19 C 4.687909 6.150030 6.899978 6.886436 7.967133 20 N 3.645160 5.025741 5.932160 5.957037 6.974043 21 H 5.655797 7.073904 7.901298 7.863534 8.963660 22 H 5.965458 7.483401 7.901289 7.863480 8.963641 23 H 2.163540 2.963624 4.244813 4.396631 5.129186 24 H 3.320737 3.381064 2.233275 2.536429 2.703781 25 H 3.764378 3.825547 3.472493 4.343398 3.719120 26 H 3.997404 3.378899 2.721673 3.686524 2.451456 27 H 2.748326 2.877303 3.521283 4.471353 3.961935 28 H 2.873039 2.199954 3.472881 4.343888 3.719835 29 H 3.453578 2.169522 2.722280 3.687256 2.452402 11 12 13 14 15 11 H 0.000000 12 C 2.906502 0.000000 13 C 4.283769 1.424038 0.000000 14 C 4.953086 2.473496 1.434480 0.000000 15 C 4.553791 2.851429 2.473508 1.424044 0.000000 16 H 5.466340 3.937599 3.445142 2.159379 1.086563 17 N 6.306437 3.723972 2.434597 1.362697 2.403561 18 C 6.922884 4.112007 2.688659 2.279305 3.586946 19 C 6.466543 3.586937 2.279304 2.688672 4.112026 20 N 5.248039 2.403554 1.362699 2.434608 3.723990 21 H 7.297894 4.459977 3.266117 3.777536 5.201147 22 H 8.005124 5.201128 3.777523 3.266115 4.459983 23 H 2.868874 1.086565 2.159372 3.445133 3.937601 24 H 4.309915 4.553918 4.953230 4.283912 2.906646 25 H 4.906388 4.852061 5.226735 4.625941 3.431617 26 H 4.306688 5.295234 6.043243 5.697884 4.469817 27 H 3.802998 3.491529 4.123164 4.123049 3.491261 28 H 2.507973 3.430914 4.625082 5.225912 4.851431 29 H 2.522884 4.469463 5.697528 6.043013 5.295178 16 17 18 19 20 16 H 0.000000 17 N 2.609312 0.000000 18 C 3.919634 1.318462 0.000000 19 C 4.741883 2.400239 1.417721 0.000000 20 N 4.589411 2.837506 2.400234 1.318461 0.000000 21 H 5.809622 3.371598 2.178692 1.089294 2.059661 22 H 4.597484 2.059660 1.089294 2.178690 3.371592 23 H 5.023472 4.589393 4.741863 3.919620 2.609300 24 H 2.868997 5.248179 6.466684 6.923032 6.306581 25 H 3.430859 5.532090 6.680696 7.105070 6.504851 26 H 4.635332 6.793738 7.915743 8.164959 7.360419 27 H 4.076239 5.226562 6.059697 6.059780 5.226743 28 H 5.700316 6.503959 7.104097 6.679717 5.531160 29 H 5.973833 7.360176 8.164614 7.915312 6.793286 21 22 23 24 25 21 H 0.000000 22 H 2.511166 0.000000 23 H 4.597474 5.809602 0.000000 24 H 8.005269 7.298031 5.466460 0.000000 25 H 8.150977 7.488382 5.700882 2.507722 0.000000 26 H 9.208414 8.814553 5.973789 2.522906 1.766860 27 H 6.998826 6.998693 4.076613 3.802799 2.260188 28 H 7.487391 8.149977 3.430182 4.906524 4.126302 29 H 8.814078 9.208068 4.634861 4.307240 3.845368 26 27 28 29 26 H 0.000000 27 H 2.916689 0.000000 28 H 3.845607 2.260123 0.000000 29 H 2.827189 2.916485 1.766942 0.000000 Stoichiometry C13H13N3 Framework group C1[X(C13H13N3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.814671 1.231379 0.777676 2 7 0 2.676857 0.000073 1.567016 3 6 0 2.815194 -1.231001 0.777528 4 6 0 2.083152 -1.187039 -0.598540 5 6 0 0.651953 -0.716595 -0.410048 6 6 0 0.651909 0.716527 -0.410149 7 6 0 2.083081 1.186940 -0.598620 8 6 0 2.676279 -0.000085 -1.397133 9 1 0 2.320091 -0.000320 -2.433726 10 1 0 3.772784 -0.000104 -1.408743 11 1 0 2.168257 2.154889 -1.104335 12 6 0 -0.508991 1.425693 -0.239249 13 6 0 -1.733047 0.717216 -0.073025 14 6 0 -1.733023 -0.717264 -0.072920 15 6 0 -0.508942 -1.425736 -0.239034 16 1 0 -0.543258 -2.511757 -0.237749 17 7 0 -2.891350 -1.418777 0.079064 18 6 0 -3.992777 -0.708888 0.224863 19 6 0 -3.992801 0.708833 0.224750 20 7 0 -2.891393 1.418729 0.078849 21 1 0 -4.926803 1.255551 0.348448 22 1 0 -4.926759 -1.255615 0.348668 23 1 0 -0.543333 2.511714 -0.238082 24 1 0 2.168420 -2.155026 -1.104172 25 1 0 2.445259 -2.063111 1.386527 26 1 0 3.883042 -1.413252 0.591381 27 1 0 1.756946 -0.000142 2.002023 28 1 0 2.444134 2.063191 1.386732 29 1 0 3.882487 1.413937 0.591940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4149160 0.3567758 0.3241227 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.34496 -14.34495 -14.31995 -10.23194 -10.23168 Alpha occ. eigenvalues -- -10.23153 -10.23121 -10.21281 -10.21280 -10.20252 Alpha occ. eigenvalues -- -10.20209 -10.19881 -10.19880 -10.19657 -10.19657 Alpha occ. eigenvalues -- -10.19026 -0.97698 -0.92061 -0.90717 -0.86393 Alpha occ. eigenvalues -- -0.81079 -0.77575 -0.74142 -0.73820 -0.66446 Alpha occ. eigenvalues -- -0.65545 -0.63808 -0.61342 -0.61225 -0.56466 Alpha occ. eigenvalues -- -0.52747 -0.51548 -0.51140 -0.49374 -0.46924 Alpha occ. eigenvalues -- -0.45519 -0.44903 -0.43973 -0.43513 -0.42725 Alpha occ. eigenvalues -- -0.40572 -0.39886 -0.39784 -0.39537 -0.37380 Alpha occ. eigenvalues -- -0.34913 -0.34327 -0.33884 -0.33656 -0.32286 Alpha occ. eigenvalues -- -0.31947 -0.30478 -0.25122 -0.24400 -0.24234 Alpha occ. eigenvalues -- -0.21840 Alpha virt. eigenvalues -- -0.06660 -0.02213 0.00886 0.07594 0.08102 Alpha virt. eigenvalues -- 0.10860 0.11865 0.12499 0.12845 0.13234 Alpha virt. eigenvalues -- 0.15053 0.15450 0.16287 0.16593 0.17565 Alpha virt. eigenvalues -- 0.17907 0.18318 0.18397 0.19750 0.20367 Alpha virt. eigenvalues -- 0.21457 0.22262 0.22394 0.25019 0.25536 Alpha virt. eigenvalues -- 0.27788 0.28086 0.30235 0.30765 0.33449 Alpha virt. eigenvalues -- 0.35244 0.36582 0.38339 0.39540 0.47045 Alpha virt. eigenvalues -- 0.49225 0.49845 0.50704 0.52304 0.52600 Alpha virt. eigenvalues -- 0.52789 0.53097 0.54116 0.54894 0.54975 Alpha virt. eigenvalues -- 0.57420 0.57983 0.59174 0.59938 0.61352 Alpha virt. eigenvalues -- 0.61536 0.62272 0.62595 0.63605 0.63886 Alpha virt. eigenvalues -- 0.64826 0.65511 0.66158 0.68041 0.70334 Alpha virt. eigenvalues -- 0.70367 0.71531 0.74982 0.75523 0.75981 Alpha virt. eigenvalues -- 0.79247 0.79891 0.80720 0.81150 0.81745 Alpha virt. eigenvalues -- 0.84023 0.84147 0.84296 0.84875 0.85456 Alpha virt. eigenvalues -- 0.86234 0.86597 0.86947 0.88406 0.90224 Alpha virt. eigenvalues -- 0.90821 0.92090 0.92227 0.92286 0.93706 Alpha virt. eigenvalues -- 0.94262 0.95111 0.97457 0.97526 1.02855 Alpha virt. eigenvalues -- 1.03316 1.06242 1.06270 1.08513 1.11598 Alpha virt. eigenvalues -- 1.11661 1.15093 1.17015 1.21343 1.23311 Alpha virt. eigenvalues -- 1.23737 1.24611 1.28992 1.31022 1.35845 Alpha virt. eigenvalues -- 1.39016 1.39098 1.39657 1.42885 1.44393 Alpha virt. eigenvalues -- 1.45201 1.46920 1.48165 1.48912 1.50616 Alpha virt. eigenvalues -- 1.50736 1.52915 1.56019 1.59854 1.60504 Alpha virt. eigenvalues -- 1.64722 1.65103 1.68759 1.73624 1.75599 Alpha virt. eigenvalues -- 1.76982 1.80347 1.80629 1.81077 1.82931 Alpha virt. eigenvalues -- 1.83654 1.84826 1.85254 1.87100 1.88057 Alpha virt. eigenvalues -- 1.89083 1.90770 1.94897 1.95857 1.97632 Alpha virt. eigenvalues -- 1.99980 2.01619 2.03677 2.07729 2.07971 Alpha virt. eigenvalues -- 2.09068 2.11123 2.12236 2.13924 2.14057 Alpha virt. eigenvalues -- 2.16453 2.17188 2.18193 2.19588 2.22798 Alpha virt. eigenvalues -- 2.28017 2.28314 2.29292 2.29972 2.30129 Alpha virt. eigenvalues -- 2.32767 2.34385 2.35235 2.36895 2.39083 Alpha virt. eigenvalues -- 2.41144 2.41825 2.44125 2.45499 2.46683 Alpha virt. eigenvalues -- 2.49053 2.54925 2.55930 2.58931 2.62944 Alpha virt. eigenvalues -- 2.64794 2.65412 2.67187 2.68492 2.73778 Alpha virt. eigenvalues -- 2.74709 2.75350 2.75754 2.79111 2.80191 Alpha virt. eigenvalues -- 2.81210 2.82935 2.91976 2.95010 2.96160 Alpha virt. eigenvalues -- 3.08721 3.11437 3.42173 3.45267 3.93213 Alpha virt. eigenvalues -- 3.96930 4.07745 4.11750 4.13295 4.23384 Alpha virt. eigenvalues -- 4.27017 4.29116 4.33466 4.41494 4.47473 Alpha virt. eigenvalues -- 4.50030 4.55624 4.62908 4.67476 4.84022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.949488 0.351287 -0.056997 -0.008190 -0.013683 -0.034849 2 N 0.351287 6.820292 0.351323 -0.064273 -0.000934 -0.000937 3 C -0.056997 0.351323 4.949487 0.322172 -0.034824 -0.013687 4 C -0.008190 -0.064273 0.322172 5.244738 0.335167 -0.064790 5 C -0.013683 -0.000934 -0.034824 0.335167 4.800833 0.511501 6 C -0.034849 -0.000937 -0.013687 -0.064790 0.511501 4.800896 7 C 0.322199 -0.064268 -0.008187 -0.047014 -0.064800 0.335142 8 C -0.045488 -0.011950 -0.045531 0.349567 -0.057981 -0.057962 9 H 0.004576 -0.000108 0.004581 -0.032773 0.000296 0.000295 10 H -0.003343 0.000221 -0.003350 -0.036156 0.005447 0.005446 11 H -0.030176 0.004145 0.000156 0.004658 0.004953 -0.033048 12 C 0.000354 -0.000708 -0.000440 0.013682 -0.037741 0.490284 13 C -0.000113 0.000019 0.000051 -0.000248 -0.034775 0.004878 14 C 0.000051 0.000019 -0.000113 0.005724 0.004872 -0.034777 15 C -0.000440 -0.000709 0.000358 -0.072204 0.490283 -0.037744 16 H -0.000010 0.000016 0.000171 -0.006170 -0.041743 0.004759 17 N 0.000000 0.000000 0.000001 -0.000092 0.003759 0.000052 18 C 0.000000 0.000000 0.000000 0.000002 -0.000190 0.000036 19 C 0.000000 0.000000 0.000000 0.000000 0.000035 -0.000190 20 N 0.000001 0.000000 0.000000 0.000001 0.000052 0.003759 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 22 H 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000001 23 H 0.000171 0.000016 -0.000010 -0.000149 0.004758 -0.041746 24 H 0.000156 0.004144 -0.030170 0.354031 -0.033044 0.004952 25 H 0.005254 -0.033102 0.371493 -0.036614 -0.004024 -0.000229 26 H -0.001105 -0.046286 0.371067 -0.056225 0.004635 0.000884 27 H -0.040940 0.310077 -0.040936 -0.006846 0.007621 0.007618 28 H 0.371502 -0.033099 0.005253 -0.000115 -0.000230 -0.004026 29 H 0.371063 -0.046313 -0.001105 -0.003299 0.000884 0.004639 7 8 9 10 11 12 1 C 0.322199 -0.045488 0.004576 -0.003343 -0.030176 0.000354 2 N -0.064268 -0.011950 -0.000108 0.000221 0.004145 -0.000708 3 C -0.008187 -0.045531 0.004581 -0.003350 0.000156 -0.000440 4 C -0.047014 0.349567 -0.032773 -0.036156 0.004658 0.013682 5 C -0.064800 -0.057981 0.000296 0.005447 0.004953 -0.037741 6 C 0.335142 -0.057962 0.000295 0.005446 -0.033048 0.490284 7 C 5.244674 0.349577 -0.032746 -0.036146 0.354026 -0.072214 8 C 0.349577 5.134387 0.368285 0.361581 -0.035660 0.004688 9 H -0.032746 0.368285 0.582403 -0.033193 -0.004586 0.000001 10 H -0.036146 0.361581 -0.033193 0.592801 0.000420 -0.000100 11 H 0.354026 -0.035660 -0.004586 0.000420 0.604474 -0.003681 12 C -0.072214 0.004688 0.000001 -0.000100 -0.003681 5.271530 13 C 0.005724 -0.000224 -0.000016 0.000003 0.000058 0.399407 14 C -0.000248 -0.000224 -0.000016 0.000003 0.000001 -0.041018 15 C 0.013685 0.004687 0.000001 -0.000100 -0.000176 -0.060709 16 H -0.000149 0.000058 0.000001 -0.000002 0.000003 -0.000084 17 N 0.000001 0.000001 0.000000 0.000000 0.000000 0.007619 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000905 19 C 0.000002 0.000000 0.000000 0.000000 0.000000 0.005088 20 N -0.000092 0.000001 0.000000 0.000000 0.000001 -0.068989 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000215 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000028 23 H -0.006170 0.000058 0.000001 -0.000002 0.002408 0.340829 24 H 0.004658 -0.035660 -0.004587 0.000420 -0.000097 -0.000176 25 H -0.000115 0.005116 -0.000168 0.000061 0.000016 -0.000003 26 H -0.003301 -0.006194 0.000021 0.005292 0.000009 0.000014 27 H -0.006843 0.000378 0.000013 0.000013 -0.000034 0.000705 28 H -0.036593 0.005110 -0.000167 0.000061 -0.002021 0.001920 29 H -0.056216 -0.006184 0.000021 0.005284 0.001080 -0.000078 13 14 15 16 17 18 1 C -0.000113 0.000051 -0.000440 -0.000010 0.000000 0.000000 2 N 0.000019 0.000019 -0.000709 0.000016 0.000000 0.000000 3 C 0.000051 -0.000113 0.000358 0.000171 0.000001 0.000000 4 C -0.000248 0.005724 -0.072204 -0.006170 -0.000092 0.000002 5 C -0.034775 0.004872 0.490283 -0.041743 0.003759 -0.000190 6 C 0.004878 -0.034777 -0.037744 0.004759 0.000052 0.000036 7 C 0.005724 -0.000248 0.013685 -0.000149 0.000001 0.000000 8 C -0.000224 -0.000224 0.004687 0.000058 0.000001 0.000000 9 H -0.000016 -0.000016 0.000001 0.000001 0.000000 0.000000 10 H 0.000003 0.000003 -0.000100 -0.000002 0.000000 0.000000 11 H 0.000058 0.000001 -0.000176 0.000003 0.000000 0.000000 12 C 0.399407 -0.041018 -0.060709 -0.000084 0.007619 0.000905 13 C 4.803853 0.384320 -0.041013 0.006076 -0.065022 -0.027549 14 C 0.384320 4.803862 0.399409 -0.033963 0.381835 -0.067140 15 C -0.041013 0.399409 5.271533 0.340826 -0.068989 0.005088 16 H 0.006076 -0.033963 0.340826 0.582254 0.002252 0.000101 17 N -0.065022 0.381835 -0.068989 0.002252 6.834125 0.491943 18 C -0.027549 -0.067140 0.005088 0.000101 0.491943 4.865267 19 C -0.067140 -0.027549 0.000905 0.000020 -0.036852 0.432440 20 N 0.381833 -0.065021 0.007618 -0.000097 -0.035886 -0.036852 21 H 0.005184 0.000693 0.000028 -0.000001 0.003826 -0.058113 22 H 0.000693 0.005184 -0.000215 -0.000032 -0.051887 0.364317 23 H -0.033961 0.006077 -0.000084 0.000022 -0.000097 0.000020 24 H 0.000001 0.000057 -0.003681 0.002407 0.000001 0.000000 25 H 0.000001 -0.000028 0.001917 0.000204 0.000000 0.000000 26 H 0.000000 0.000003 -0.000078 -0.000020 0.000000 0.000000 27 H -0.000036 -0.000036 0.000706 -0.000013 -0.000001 0.000000 28 H -0.000028 0.000001 -0.000003 0.000000 0.000000 0.000000 29 H 0.000003 0.000000 0.000014 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000001 0.000000 0.000000 0.000171 0.000156 2 N 0.000000 0.000000 0.000000 0.000000 0.000016 0.004144 3 C 0.000000 0.000000 0.000000 0.000000 -0.000010 -0.030170 4 C 0.000000 0.000001 0.000000 0.000000 -0.000149 0.354031 5 C 0.000035 0.000052 0.000000 -0.000001 0.004758 -0.033044 6 C -0.000190 0.003759 -0.000001 -0.000001 -0.041746 0.004952 7 C 0.000002 -0.000092 0.000000 0.000000 -0.006170 0.004658 8 C 0.000000 0.000001 0.000000 0.000000 0.000058 -0.035660 9 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.004587 10 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000420 11 H 0.000000 0.000001 0.000000 0.000000 0.002408 -0.000097 12 C 0.005088 -0.068989 -0.000215 0.000028 0.340829 -0.000176 13 C -0.067140 0.381833 0.005184 0.000693 -0.033961 0.000001 14 C -0.027549 -0.065021 0.000693 0.005184 0.006077 0.000057 15 C 0.000905 0.007618 0.000028 -0.000215 -0.000084 -0.003681 16 H 0.000020 -0.000097 -0.000001 -0.000032 0.000022 0.002407 17 N -0.036852 -0.035886 0.003826 -0.051887 -0.000097 0.000001 18 C 0.432440 -0.036852 -0.058113 0.364317 0.000020 0.000000 19 C 4.865265 0.491942 0.364316 -0.058114 0.000101 0.000000 20 N 0.491942 6.834129 -0.051887 0.003826 0.002252 0.000000 21 H 0.364316 -0.051887 0.587764 0.001651 -0.000032 0.000000 22 H -0.058114 0.003826 0.001651 0.587765 -0.000001 0.000000 23 H 0.000101 0.002252 -0.000032 -0.000001 0.582251 0.000003 24 H 0.000000 0.000000 0.000000 0.000000 0.000003 0.604463 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.002024 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.001085 27 H 0.000000 -0.000001 0.000000 0.000000 -0.000013 -0.000034 28 H 0.000000 0.000000 0.000000 0.000000 0.000205 0.000016 29 H 0.000000 0.000000 0.000000 0.000000 -0.000020 0.000009 25 26 27 28 29 1 C 0.005254 -0.001105 -0.040940 0.371502 0.371063 2 N -0.033102 -0.046286 0.310077 -0.033099 -0.046313 3 C 0.371493 0.371067 -0.040936 0.005253 -0.001105 4 C -0.036614 -0.056225 -0.006846 -0.000115 -0.003299 5 C -0.004024 0.004635 0.007621 -0.000230 0.000884 6 C -0.000229 0.000884 0.007618 -0.004026 0.004639 7 C -0.000115 -0.003301 -0.006843 -0.036593 -0.056216 8 C 0.005116 -0.006194 0.000378 0.005110 -0.006184 9 H -0.000168 0.000021 0.000013 -0.000167 0.000021 10 H 0.000061 0.005292 0.000013 0.000061 0.005284 11 H 0.000016 0.000009 -0.000034 -0.002021 0.001080 12 C -0.000003 0.000014 0.000705 0.001920 -0.000078 13 C 0.000001 0.000000 -0.000036 -0.000028 0.000003 14 C -0.000028 0.000003 -0.000036 0.000001 0.000000 15 C 0.001917 -0.000078 0.000706 -0.000003 0.000014 16 H 0.000204 -0.000020 -0.000013 0.000000 0.000000 17 N 0.000000 0.000000 -0.000001 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 20 N 0.000000 0.000000 -0.000001 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 -0.000013 0.000205 -0.000020 24 H -0.002024 0.001085 -0.000034 0.000016 0.000009 25 H 0.586155 -0.032426 -0.006884 -0.000209 -0.000113 26 H -0.032426 0.607544 0.006825 -0.000113 0.004564 27 H -0.006884 0.006825 0.465204 -0.006884 0.006826 28 H -0.000209 -0.000113 -0.006884 0.586092 -0.032416 29 H -0.000113 0.004564 0.006826 -0.032416 0.607533 Mulliken charges: 1 1 C -0.140768 2 N -0.538868 3 C -0.140760 4 C -0.194583 5 C 0.148874 6 C 0.148846 7 C -0.194584 8 C -0.280436 9 H 0.147866 10 H 0.135342 11 H 0.133072 12 C -0.250896 13 C 0.278021 14 C 0.278023 15 C -0.250911 16 H 0.143114 17 N -0.466587 18 C 0.029726 19 C 0.029730 20 N -0.466588 21 H 0.146787 22 H 0.146786 23 H 0.143115 24 H 0.133069 25 H 0.145723 26 H 0.143804 27 H 0.303515 28 H 0.145745 29 H 0.143823 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.148800 2 N -0.235353 3 C 0.148767 4 C -0.061513 5 C 0.148874 6 C 0.148846 7 C -0.061512 8 C 0.002772 12 C -0.107781 13 C 0.278021 14 C 0.278023 15 C -0.107797 17 N -0.466587 18 C 0.176513 19 C 0.176517 20 N -0.466588 Electronic spatial extent (au): = 3501.1933 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6057 Y= 0.0000 Z= -0.7365 Tot= 0.9535 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.1462 YY= -93.3791 ZZ= -95.2675 XY= -0.0009 XZ= -6.0476 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7847 YY= -1.4481 ZZ= -3.3366 XY= -0.0009 XZ= -6.0476 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -60.4804 YYY= 0.0011 ZZZ= -1.8113 XYY= 24.9248 XXY= -0.0042 XXZ= -11.6544 XZZ= -8.0554 YZZ= -0.0009 YYZ= 1.3588 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3231.7193 YYYY= -784.2247 ZZZZ= -403.4871 XXXY= -0.0116 XXXZ= -95.3630 YYYX= -0.0034 YYYZ= 0.0039 ZZZX= -22.8999 ZZZY= 0.0038 XXYY= -755.9642 XXZZ= -716.9177 YYZZ= -195.4140 XXYZ= 0.0051 YYXZ= 4.6892 ZZXY= -0.0036 N-N= 1.059928589231D+03 E-N=-3.667595336690D+03 KE= 6.611518291350D+02 B after Tr= -0.013107 0.015349 -0.003881 Rot= 0.999994 -0.001486 0.000792 -0.003072 Ang= -0.40 deg. Final structure in terms of initial Z-matrix: C N,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,1,B6,2,A5,3,D4,0 C,7,B7,1,A6,2,D5,0 H,8,B8,7,A7,1,D6,0 H,8,B9,7,A8,1,D7,0 H,7,B10,1,A9,2,D8,0 C,6,B11,7,A10,1,D9,0 C,12,B12,6,A11,7,D10,0 C,13,B13,12,A12,6,D11,0 C,14,B14,13,A13,12,D12,0 H,15,B15,14,A14,13,D13,0 N,14,B16,13,A15,12,D14,0 C,17,B17,14,A16,13,D15,0 C,18,B18,17,A17,14,D16,0 N,13,B19,12,A18,6,D17,0 H,19,B20,20,A19,13,D18,0 H,18,B21,19,A20,20,D19,0 H,12,B22,6,A21,7,D20,0 H,4,B23,5,A22,6,D21,0 H,3,B24,4,A23,5,D22,0 H,3,B25,4,A24,5,D23,0 H,2,B26,1,A25,7,D24,0 H,1,B27,2,A26,3,D25,0 H,1,B28,2,A27,3,D26,0 Variables: B1=1.46906967 B2=1.46900337 B3=1.55928905 B4=1.51828059 B5=1.43312282 B6=1.55929134 B7=1.5487196 B8=1.09608123 B9=1.09656717 B10=1.09541223 B11=1.37106197 B12=1.42403759 B13=1.43447983 B14=1.42404443 B15=1.08656343 B16=1.36269663 B17=1.31846203 B18=1.41772098 B19=1.36269932 B20=1.08929385 B21=1.08929369 B22=1.08656521 B23=1.09541395 B24=1.09550827 B25=1.09916578 B26=1.01757889 B27=1.09551738 B28=1.09911697 A1=113.87865487 A2=113.98166497 A3=109.98170457 A4=108.05160447 A5=113.97563635 A6=107.29082451 A7=111.30343178 A8=112.85968368 A9=110.2318727 A10=130.79612929 A11=119.01423396 A12=119.8351623 A13=119.83563852 A14=118.03256743 A15=120.98355312 A16=116.43969029 A17=122.5766725 A18=119.18007989 A19=117.29744024 A20=120.12604593 A21=122.94778053 A22=113.85922434 A23=110.69954017 A24=108.13857807 A25=108.34134437 A26=107.81549653 A27=108.73249753 D1=-42.26429759 D2=-49.81656219 D3=85.01654662 D4=42.24066183 D5=-58.93211044 D6=-171.25658895 D7=-49.16708064 D8=176.19473729 D9=93.97751963 D10=-179.54031863 D11=0.63245406 D12=0.00032246 D13=-179.79546563 D14=-179.74164317 D15=-0.06657676 D16=0.06813681 D17=-179.11351584 D18=179.92856406 D19=179.99477052 D20=1.33739932 D21=-150.70182561 D22=71.92491889 D23=-170.87785925 D24=-78.37937251 D25=165.57083514 D26=-78.46826104 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C13H13N3\BESSELMAN\11-Oct-20 18\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C13H13N3 chantix\\ 0,1\C,0.0531145053,0.0846950862,-0.0357994097\N,0.0579606961,0.1694567 72,1.4308149502\C,1.3976013767,0.0814338839,2.0271250358\C,2.310172054 7,-1.0036249458,1.378091583\C,1.5678036868,-2.3256072135,1.2979166037\ C,0.7855134901,-2.3235108941,0.0971424047\C,1.0142330733,-1.0001259848 ,-0.610954893\C,2.4431968996,-0.6535879155,-0.1246359232\H,3.194393141 9,-1.2834214121,-0.6149501546\H,2.7083390525,0.3966371578,-0.295476452 1\H,0.9126403512,-1.0571565149,-1.7001538605\C,-0.0099648818,-3.390329 8245,-0.2328916055\C,-0.0425042173,-4.5212653651,0.6318679244\C,0.7405 187228,-4.5233815079,1.8337842976\C,1.546506523,-3.3945333955,2.156256 2269\H,2.130340284,-3.4287874221,3.0719990335\N,0.730970439,-5.5951095 405,2.6753601841\C,-0.0308304223,-6.6117550864,2.3226089926\C,-0.80469 85521,-6.6096659309,1.1347299826\N,-0.8178987441,-5.5909206855,0.29787 65077\H,-1.4205808371,-7.471839782,0.8819329141\H,-0.0498685516,-7.475 5335015,2.9859981262\H,-0.6117896687,-3.42135722,-1.1370310704\H,3.265 387589,-1.0634704179,1.9109269364\H,1.2754953138,-0.1062469191,3.09950 76196\H,1.8959932313,1.055420523,1.9216688896\H,-0.5065706513,-0.59362 46618,1.7975272022\H,-0.9775348472,-0.1010328536,-0.3573975672\H,0.352 0140947,1.0593173115,-0.4466870683\\Version=EM64L-G09RevD.01\State=1-A \HF=-667.4605298\RMSD=6.903e-09\RMSF=6.313e-05\Dipole=0.288772,0.14852 08,-0.1878649\Quadrupole=-0.0447258,0.695174,-0.6504482,4.5373636,-0.6 632408,-2.9527231\PG=C01 [X(C13H13N3)]\\@ KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 1 hours 2 minutes 58.9 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 11 13:17:43 2018. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/300795/Gau-32612.chk" ---------------- C13H13N3 chantix ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0372869817,0.0834919326,-0.0284514356 N,0,0.0421331726,0.1682536183,1.4381629243 C,0,1.3817738531,0.0802307303,2.0344730099 C,0,2.2943445311,-1.0048280994,1.3854395571 C,0,1.5519761632,-2.3268103671,1.3052645779 C,0,0.7696859666,-2.3247140478,0.1044903788 C,0,0.9984055497,-1.0013291384,-0.6036069189 C,0,2.4273693761,-0.6547910691,-0.1172879491 H,0,3.1785656183,-1.2846245657,-0.6076021805 H,0,2.6925115289,0.3954340042,-0.288128478 H,0,0.8968128276,-1.0583596686,-1.6928058864 C,0,-0.0257924054,-3.3915329781,-0.2255436313 C,0,-0.0583317409,-4.5224685187,0.6392158985 C,0,0.7246911993,-4.5245846615,1.8411322717 C,0,1.5306789994,-3.3957365492,2.163604201 H,0,2.1145127604,-3.4299905757,3.0793470076 N,0,0.7151429155,-5.5963126941,2.6827081582 C,0,-0.0466579458,-6.61295824,2.3299569667 C,0,-0.8205260756,-6.6108690845,1.1420779568 N,0,-0.8337262677,-5.5921238391,0.3052244818 H,0,-1.4364083607,-7.4730429356,0.8892808882 H,0,-0.0656960751,-7.4767366552,2.9933461003 H,0,-0.6276171923,-3.4225603737,-1.1296830963 H,0,3.2495600655,-1.0646735715,1.9182749105 H,0,1.2596677902,-0.1074500727,3.1068555937 H,0,1.8801657077,1.0542173694,1.9290168637 H,0,-0.5223981749,-0.5948278154,1.8048751764 H,0,-0.9933623708,-0.1022360072,-0.3500495931 H,0,0.3361865711,1.0581141579,-0.4393390942 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4691 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.5593 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.0955 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.0991 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.469 calculate D2E/DX2 analytically ! ! R6 R(2,27) 1.0176 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5593 calculate D2E/DX2 analytically ! ! R8 R(3,25) 1.0955 calculate D2E/DX2 analytically ! ! R9 R(3,26) 1.0992 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5183 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.5487 calculate D2E/DX2 analytically ! ! R12 R(4,24) 1.0954 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.4331 calculate D2E/DX2 analytically ! ! R14 R(5,15) 1.3711 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.5182 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.3711 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.5487 calculate D2E/DX2 analytically ! ! R18 R(7,11) 1.0954 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.0961 calculate D2E/DX2 analytically ! ! R20 R(8,10) 1.0966 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.424 calculate D2E/DX2 analytically ! ! R22 R(12,23) 1.0866 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.4345 calculate D2E/DX2 analytically ! ! R24 R(13,20) 1.3627 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.424 calculate D2E/DX2 analytically ! ! R26 R(14,17) 1.3627 calculate D2E/DX2 analytically ! ! R27 R(15,16) 1.0866 calculate D2E/DX2 analytically ! ! R28 R(17,18) 1.3185 calculate D2E/DX2 analytically ! ! R29 R(18,19) 1.4177 calculate D2E/DX2 analytically ! ! R30 R(18,22) 1.0893 calculate D2E/DX2 analytically ! ! R31 R(19,20) 1.3185 calculate D2E/DX2 analytically ! ! R32 R(19,21) 1.0893 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 113.9756 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 107.8155 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 108.7325 calculate D2E/DX2 analytically ! ! A4 A(7,1,28) 110.7111 calculate D2E/DX2 analytically ! ! A5 A(7,1,29) 108.1435 calculate D2E/DX2 analytically ! ! A6 A(28,1,29) 107.2434 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.8787 calculate D2E/DX2 analytically ! ! A8 A(1,2,27) 108.3413 calculate D2E/DX2 analytically ! ! A9 A(3,2,27) 108.3429 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 113.9817 calculate D2E/DX2 analytically ! ! A11 A(2,3,25) 107.8171 calculate D2E/DX2 analytically ! ! A12 A(2,3,26) 108.751 calculate D2E/DX2 analytically ! ! A13 A(4,3,25) 110.6995 calculate D2E/DX2 analytically ! ! A14 A(4,3,26) 108.1386 calculate D2E/DX2 analytically ! ! A15 A(25,3,26) 107.2333 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.9817 calculate D2E/DX2 analytically ! ! A17 A(3,4,8) 107.27 calculate D2E/DX2 analytically ! ! A18 A(3,4,24) 110.2364 calculate D2E/DX2 analytically ! ! A19 A(5,4,8) 100.8104 calculate D2E/DX2 analytically ! ! A20 A(5,4,24) 113.8592 calculate D2E/DX2 analytically ! ! A21 A(8,4,24) 114.1694 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 108.0516 calculate D2E/DX2 analytically ! ! A23 A(4,5,15) 130.7964 calculate D2E/DX2 analytically ! ! A24 A(6,5,15) 121.1449 calculate D2E/DX2 analytically ! ! A25 A(5,6,7) 108.0484 calculate D2E/DX2 analytically ! ! A26 A(5,6,12) 121.1483 calculate D2E/DX2 analytically ! ! A27 A(7,6,12) 130.7961 calculate D2E/DX2 analytically ! ! A28 A(1,7,6) 109.9704 calculate D2E/DX2 analytically ! ! A29 A(1,7,8) 107.2908 calculate D2E/DX2 analytically ! ! A30 A(1,7,11) 110.2319 calculate D2E/DX2 analytically ! ! A31 A(6,7,8) 100.8119 calculate D2E/DX2 analytically ! ! A32 A(6,7,11) 113.8532 calculate D2E/DX2 analytically ! ! A33 A(8,7,11) 114.1706 calculate D2E/DX2 analytically ! ! A34 A(4,8,7) 100.071 calculate D2E/DX2 analytically ! ! A35 A(4,8,9) 111.2877 calculate D2E/DX2 analytically ! ! A36 A(4,8,10) 112.8558 calculate D2E/DX2 analytically ! ! A37 A(7,8,9) 111.3034 calculate D2E/DX2 analytically ! ! A38 A(7,8,10) 112.8597 calculate D2E/DX2 analytically ! ! A39 A(9,8,10) 108.3568 calculate D2E/DX2 analytically ! ! A40 A(6,12,13) 119.0142 calculate D2E/DX2 analytically ! ! A41 A(6,12,23) 122.9478 calculate D2E/DX2 analytically ! ! A42 A(13,12,23) 118.0324 calculate D2E/DX2 analytically ! ! A43 A(12,13,14) 119.8352 calculate D2E/DX2 analytically ! ! A44 A(12,13,20) 119.1801 calculate D2E/DX2 analytically ! ! A45 A(14,13,20) 120.9843 calculate D2E/DX2 analytically ! ! A46 A(13,14,15) 119.8356 calculate D2E/DX2 analytically ! ! A47 A(13,14,17) 120.9836 calculate D2E/DX2 analytically ! ! A48 A(15,14,17) 119.1803 calculate D2E/DX2 analytically ! ! A49 A(5,15,14) 119.0156 calculate D2E/DX2 analytically ! ! A50 A(5,15,16) 122.9462 calculate D2E/DX2 analytically ! ! A51 A(14,15,16) 118.0326 calculate D2E/DX2 analytically ! ! A52 A(14,17,18) 116.4397 calculate D2E/DX2 analytically ! ! A53 A(17,18,19) 122.5767 calculate D2E/DX2 analytically ! ! A54 A(17,18,22) 117.2973 calculate D2E/DX2 analytically ! ! A55 A(19,18,22) 120.126 calculate D2E/DX2 analytically ! ! A56 A(18,19,20) 122.5763 calculate D2E/DX2 analytically ! ! A57 A(18,19,21) 120.1263 calculate D2E/DX2 analytically ! ! A58 A(20,19,21) 117.2974 calculate D2E/DX2 analytically ! ! A59 A(13,20,19) 116.4395 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 42.2407 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,27) -78.3794 calculate D2E/DX2 analytically ! ! D3 D(28,1,2,3) 165.5708 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,27) 44.9508 calculate D2E/DX2 analytically ! ! D5 D(29,1,2,3) -78.4683 calculate D2E/DX2 analytically ! ! D6 D(29,1,2,27) 160.9117 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,6) 49.8609 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,8) -58.9321 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,11) 176.1947 calculate D2E/DX2 analytically ! ! D10 D(28,1,7,6) -71.8829 calculate D2E/DX2 analytically ! ! D11 D(28,1,7,8) 179.3241 calculate D2E/DX2 analytically ! ! D12 D(28,1,7,11) 54.451 calculate D2E/DX2 analytically ! ! D13 D(29,1,7,6) 170.8983 calculate D2E/DX2 analytically ! ! D14 D(29,1,7,8) 62.1052 calculate D2E/DX2 analytically ! ! D15 D(29,1,7,11) -62.7679 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -42.2643 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,25) -165.5849 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,26) 78.4556 calculate D2E/DX2 analytically ! ! D19 D(27,2,3,4) 78.3549 calculate D2E/DX2 analytically ! ! D20 D(27,2,3,25) -44.9657 calculate D2E/DX2 analytically ! ! D21 D(27,2,3,26) -160.9253 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -49.8166 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,8) 58.9697 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,24) -176.1696 calculate D2E/DX2 analytically ! ! D25 D(25,3,4,5) 71.9249 calculate D2E/DX2 analytically ! ! D26 D(25,3,4,8) -179.2888 calculate D2E/DX2 analytically ! ! D27 D(25,3,4,24) -54.4281 calculate D2E/DX2 analytically ! ! D28 D(26,3,4,5) -170.8779 calculate D2E/DX2 analytically ! ! D29 D(26,3,4,8) -62.0916 calculate D2E/DX2 analytically ! ! D30 D(26,3,4,24) 62.7691 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 85.0165 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,15) -93.996 calculate D2E/DX2 analytically ! ! D33 D(8,4,5,6) -28.0019 calculate D2E/DX2 analytically ! ! D34 D(8,4,5,15) 152.9855 calculate D2E/DX2 analytically ! ! D35 D(24,4,5,6) -150.7018 calculate D2E/DX2 analytically ! ! D36 D(24,4,5,15) 30.2856 calculate D2E/DX2 analytically ! ! D37 D(3,4,8,7) -71.0389 calculate D2E/DX2 analytically ! ! D38 D(3,4,8,9) 171.2371 calculate D2E/DX2 analytically ! ! D39 D(3,4,8,10) 49.1621 calculate D2E/DX2 analytically ! ! D40 D(5,4,8,7) 44.0285 calculate D2E/DX2 analytically ! ! D41 D(5,4,8,9) -73.6956 calculate D2E/DX2 analytically ! ! D42 D(5,4,8,10) 164.2294 calculate D2E/DX2 analytically ! ! D43 D(24,4,8,7) 166.5122 calculate D2E/DX2 analytically ! ! D44 D(24,4,8,9) 48.7881 calculate D2E/DX2 analytically ! ! D45 D(24,4,8,10) -73.2869 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,7) -0.0034 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,12) -179.1271 calculate D2E/DX2 analytically ! ! D48 D(15,5,6,7) 179.1232 calculate D2E/DX2 analytically ! ! D49 D(15,5,6,12) -0.0005 calculate D2E/DX2 analytically ! ! D50 D(4,5,15,14) 179.5449 calculate D2E/DX2 analytically ! ! D51 D(4,5,15,16) -1.3362 calculate D2E/DX2 analytically ! ! D52 D(6,5,15,14) 0.6418 calculate D2E/DX2 analytically ! ! D53 D(6,5,15,16) 179.7607 calculate D2E/DX2 analytically ! ! D54 D(5,6,7,1) -85.0318 calculate D2E/DX2 analytically ! ! D55 D(5,6,7,8) 28.0068 calculate D2E/DX2 analytically ! ! D56 D(5,6,7,11) 150.7059 calculate D2E/DX2 analytically ! ! D57 D(12,6,7,1) 93.9775 calculate D2E/DX2 analytically ! ! D58 D(12,6,7,8) -152.9839 calculate D2E/DX2 analytically ! ! D59 D(12,6,7,11) -30.2849 calculate D2E/DX2 analytically ! ! D60 D(5,6,12,13) -0.641 calculate D2E/DX2 analytically ! ! D61 D(5,6,12,23) -179.7633 calculate D2E/DX2 analytically ! ! D62 D(7,6,12,13) -179.5403 calculate D2E/DX2 analytically ! ! D63 D(7,6,12,23) 1.3374 calculate D2E/DX2 analytically ! ! D64 D(1,7,8,4) 71.031 calculate D2E/DX2 analytically ! ! D65 D(1,7,8,9) -171.2566 calculate D2E/DX2 analytically ! ! D66 D(1,7,8,10) -49.1671 calculate D2E/DX2 analytically ! ! D67 D(6,7,8,4) -44.0318 calculate D2E/DX2 analytically ! ! D68 D(6,7,8,9) 73.6805 calculate D2E/DX2 analytically ! ! D69 D(6,7,8,10) -164.23 calculate D2E/DX2 analytically ! ! D70 D(11,7,8,4) -166.5098 calculate D2E/DX2 analytically ! ! D71 D(11,7,8,9) -48.7974 calculate D2E/DX2 analytically ! ! D72 D(11,7,8,10) 73.2921 calculate D2E/DX2 analytically ! ! D73 D(6,12,13,14) 0.6325 calculate D2E/DX2 analytically ! ! D74 D(6,12,13,20) -179.1135 calculate D2E/DX2 analytically ! ! D75 D(23,12,13,14) 179.798 calculate D2E/DX2 analytically ! ! D76 D(23,12,13,20) 0.052 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,15) 0.0003 calculate D2E/DX2 analytically ! ! D78 D(12,13,14,17) -179.7416 calculate D2E/DX2 analytically ! ! D79 D(20,13,14,15) 179.7416 calculate D2E/DX2 analytically ! ! D80 D(20,13,14,17) -0.0003 calculate D2E/DX2 analytically ! ! D81 D(12,13,20,19) 179.8098 calculate D2E/DX2 analytically ! ! D82 D(14,13,20,19) 0.0668 calculate D2E/DX2 analytically ! ! D83 D(13,14,15,5) -0.6332 calculate D2E/DX2 analytically ! ! D84 D(13,14,15,16) -179.7955 calculate D2E/DX2 analytically ! ! D85 D(17,14,15,5) 179.1134 calculate D2E/DX2 analytically ! ! D86 D(17,14,15,16) -0.0488 calculate D2E/DX2 analytically ! ! D87 D(13,14,17,18) -0.0666 calculate D2E/DX2 analytically ! ! D88 D(15,14,17,18) -179.8102 calculate D2E/DX2 analytically ! ! D89 D(14,17,18,19) 0.0681 calculate D2E/DX2 analytically ! ! D90 D(14,17,18,22) -179.9273 calculate D2E/DX2 analytically ! ! D91 D(17,18,19,20) -0.0005 calculate D2E/DX2 analytically ! ! D92 D(17,18,19,21) -179.9966 calculate D2E/DX2 analytically ! ! D93 D(22,18,19,20) 179.9948 calculate D2E/DX2 analytically ! ! D94 D(22,18,19,21) -0.0013 calculate D2E/DX2 analytically ! ! D95 D(18,19,20,13) -0.0676 calculate D2E/DX2 analytically ! ! D96 D(21,19,20,13) 179.9286 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.037287 0.083492 -0.028451 2 7 0 0.042133 0.168254 1.438163 3 6 0 1.381774 0.080231 2.034473 4 6 0 2.294345 -1.004828 1.385440 5 6 0 1.551976 -2.326810 1.305265 6 6 0 0.769686 -2.324714 0.104490 7 6 0 0.998406 -1.001329 -0.603607 8 6 0 2.427369 -0.654791 -0.117288 9 1 0 3.178566 -1.284625 -0.607602 10 1 0 2.692512 0.395434 -0.288128 11 1 0 0.896813 -1.058360 -1.692806 12 6 0 -0.025792 -3.391533 -0.225544 13 6 0 -0.058332 -4.522469 0.639216 14 6 0 0.724691 -4.524585 1.841132 15 6 0 1.530679 -3.395737 2.163604 16 1 0 2.114513 -3.429991 3.079347 17 7 0 0.715143 -5.596313 2.682708 18 6 0 -0.046658 -6.612958 2.329957 19 6 0 -0.820526 -6.610869 1.142078 20 7 0 -0.833726 -5.592124 0.305224 21 1 0 -1.436408 -7.473043 0.889281 22 1 0 -0.065696 -7.476737 2.993346 23 1 0 -0.627617 -3.422560 -1.129683 24 1 0 3.249560 -1.064674 1.918275 25 1 0 1.259668 -0.107450 3.106856 26 1 0 1.880166 1.054217 1.929017 27 1 0 -0.522398 -0.594828 1.804875 28 1 0 -0.993362 -0.102236 -0.350050 29 1 0 0.336187 1.058114 -0.439339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.469070 0.000000 3 C 2.462380 1.469003 0.000000 4 C 2.877123 2.539952 1.559289 0.000000 5 C 3.143666 2.919355 2.520825 1.518281 0.000000 6 C 2.520623 2.919401 3.143763 2.389040 1.433123 7 C 1.559291 2.539922 2.876840 2.373979 2.388960 8 C 2.503088 2.964149 2.502719 1.548681 2.363391 9 H 3.474880 4.016618 3.474457 2.198260 2.718640 10 H 2.686067 3.171151 2.685491 2.218130 3.354152 11 H 2.193783 3.469585 3.927363 3.381058 3.320637 12 C 3.481181 3.929964 4.375164 3.697927 2.442614 13 C 4.655083 4.759336 5.020507 4.297177 2.803146 14 C 5.020183 4.759307 4.655477 3.880741 2.408686 15 C 4.374970 3.929893 3.481551 2.627769 1.371059 16 H 5.130091 4.464930 3.735013 2.963625 2.163521 17 N 6.330091 5.935660 5.752195 5.025785 3.645173 18 C 7.100111 6.840177 6.850292 6.150084 4.687930 19 C 6.849850 6.840201 7.100515 6.417892 4.899853 20 N 5.751749 5.935708 6.330430 5.656410 4.165805 21 H 7.753401 7.802357 8.142823 7.483481 5.965500 22 H 8.142415 7.802314 7.753861 7.073949 5.655813 23 H 3.734597 4.465013 5.130213 4.550729 3.446776 24 H 3.927687 3.469612 2.193840 1.095414 2.202399 25 H 3.370582 2.083972 1.095508 2.199799 2.873453 26 H 2.858355 2.098626 1.099166 2.169490 3.453712 27 H 2.033335 1.017579 2.033295 2.877163 2.748164 28 H 1.095517 2.084015 3.370536 3.825652 3.763980 29 H 1.099117 2.098412 2.858191 3.379339 3.997437 6 7 8 9 10 6 C 0.000000 7 C 1.518243 0.000000 8 C 2.363418 1.548720 0.000000 9 H 2.718743 2.198493 1.096081 0.000000 10 H 3.354193 2.218213 1.096567 1.777894 0.000000 11 H 2.202292 1.095412 2.233322 2.536781 2.703917 12 C 1.371062 2.627734 3.676884 3.853951 4.661997 13 C 2.408665 3.880686 4.659392 4.745070 5.710768 14 C 2.803102 4.297092 4.659380 4.745012 5.710749 15 C 2.442570 3.697832 3.676861 3.853817 4.661955 16 H 3.446733 4.550631 4.244772 4.396407 5.129118 17 N 4.165758 5.656322 5.932144 5.956950 6.974015 18 C 4.899812 6.417814 6.899969 6.886397 7.967119 19 C 4.687909 6.150030 6.899978 6.886436 7.967133 20 N 3.645160 5.025741 5.932160 5.957037 6.974043 21 H 5.655797 7.073904 7.901298 7.863534 8.963660 22 H 5.965458 7.483401 7.901289 7.863480 8.963641 23 H 2.163540 2.963624 4.244813 4.396631 5.129186 24 H 3.320737 3.381064 2.233275 2.536429 2.703781 25 H 3.764378 3.825547 3.472493 4.343398 3.719120 26 H 3.997404 3.378899 2.721673 3.686524 2.451456 27 H 2.748326 2.877303 3.521283 4.471353 3.961935 28 H 2.873039 2.199954 3.472881 4.343888 3.719835 29 H 3.453578 2.169522 2.722280 3.687256 2.452402 11 12 13 14 15 11 H 0.000000 12 C 2.906502 0.000000 13 C 4.283769 1.424038 0.000000 14 C 4.953086 2.473496 1.434480 0.000000 15 C 4.553791 2.851429 2.473508 1.424044 0.000000 16 H 5.466340 3.937599 3.445142 2.159379 1.086563 17 N 6.306437 3.723972 2.434597 1.362697 2.403561 18 C 6.922884 4.112007 2.688659 2.279305 3.586946 19 C 6.466543 3.586937 2.279304 2.688672 4.112026 20 N 5.248039 2.403554 1.362699 2.434608 3.723990 21 H 7.297894 4.459977 3.266117 3.777536 5.201147 22 H 8.005124 5.201128 3.777523 3.266115 4.459983 23 H 2.868874 1.086565 2.159372 3.445133 3.937601 24 H 4.309915 4.553918 4.953230 4.283912 2.906646 25 H 4.906388 4.852061 5.226735 4.625941 3.431617 26 H 4.306688 5.295234 6.043243 5.697884 4.469817 27 H 3.802998 3.491529 4.123164 4.123049 3.491261 28 H 2.507973 3.430914 4.625082 5.225912 4.851431 29 H 2.522884 4.469463 5.697528 6.043013 5.295178 16 17 18 19 20 16 H 0.000000 17 N 2.609312 0.000000 18 C 3.919634 1.318462 0.000000 19 C 4.741883 2.400239 1.417721 0.000000 20 N 4.589411 2.837506 2.400234 1.318461 0.000000 21 H 5.809622 3.371598 2.178692 1.089294 2.059661 22 H 4.597484 2.059660 1.089294 2.178690 3.371592 23 H 5.023472 4.589393 4.741863 3.919620 2.609300 24 H 2.868997 5.248179 6.466684 6.923032 6.306581 25 H 3.430859 5.532090 6.680696 7.105070 6.504851 26 H 4.635332 6.793738 7.915743 8.164959 7.360419 27 H 4.076239 5.226562 6.059697 6.059780 5.226743 28 H 5.700316 6.503959 7.104097 6.679717 5.531160 29 H 5.973833 7.360176 8.164614 7.915312 6.793286 21 22 23 24 25 21 H 0.000000 22 H 2.511166 0.000000 23 H 4.597474 5.809602 0.000000 24 H 8.005269 7.298031 5.466460 0.000000 25 H 8.150977 7.488382 5.700882 2.507722 0.000000 26 H 9.208414 8.814553 5.973789 2.522906 1.766860 27 H 6.998826 6.998693 4.076613 3.802799 2.260188 28 H 7.487391 8.149977 3.430182 4.906524 4.126302 29 H 8.814078 9.208068 4.634861 4.307240 3.845368 26 27 28 29 26 H 0.000000 27 H 2.916689 0.000000 28 H 3.845607 2.260123 0.000000 29 H 2.827189 2.916485 1.766942 0.000000 Stoichiometry C13H13N3 Framework group C1[X(C13H13N3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.814671 1.231379 0.777676 2 7 0 2.676857 0.000073 1.567016 3 6 0 2.815194 -1.231001 0.777528 4 6 0 2.083152 -1.187039 -0.598540 5 6 0 0.651953 -0.716595 -0.410048 6 6 0 0.651909 0.716527 -0.410149 7 6 0 2.083081 1.186940 -0.598620 8 6 0 2.676279 -0.000085 -1.397133 9 1 0 2.320091 -0.000320 -2.433726 10 1 0 3.772784 -0.000104 -1.408743 11 1 0 2.168257 2.154889 -1.104335 12 6 0 -0.508991 1.425693 -0.239249 13 6 0 -1.733047 0.717216 -0.073025 14 6 0 -1.733023 -0.717264 -0.072920 15 6 0 -0.508942 -1.425736 -0.239034 16 1 0 -0.543258 -2.511757 -0.237749 17 7 0 -2.891350 -1.418777 0.079064 18 6 0 -3.992777 -0.708888 0.224863 19 6 0 -3.992801 0.708833 0.224750 20 7 0 -2.891393 1.418729 0.078849 21 1 0 -4.926803 1.255551 0.348448 22 1 0 -4.926759 -1.255615 0.348668 23 1 0 -0.543333 2.511714 -0.238082 24 1 0 2.168420 -2.155026 -1.104172 25 1 0 2.445259 -2.063111 1.386527 26 1 0 3.883042 -1.413252 0.591381 27 1 0 1.756946 -0.000142 2.002023 28 1 0 2.444134 2.063191 1.386732 29 1 0 3.882487 1.413937 0.591940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4149160 0.3567758 0.3241227 Standard basis: 6-31G(d) (6D, 7F) There are 266 symmetry adapted cartesian basis functions of A symmetry. There are 266 symmetry adapted basis functions of A symmetry. 266 basis functions, 500 primitive gaussians, 266 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1059.9285892312 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 266 RedAO= T EigKep= 3.26D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-13362/300795/Gau-32612.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=640286284. 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) = -667.460529827 A.U. after 1 cycles NFock= 1 Conv=0.49D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 266 NBasis= 266 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 266 NOA= 56 NOB= 56 NVA= 210 NVB= 210 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=640059242. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.31D-14 1.11D-09 XBig12= 3.22D+02 1.14D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.31D-14 1.11D-09 XBig12= 5.08D+01 1.35D+00. 87 vectors produced by pass 2 Test12= 1.31D-14 1.11D-09 XBig12= 5.03D-01 1.24D-01. 87 vectors produced by pass 3 Test12= 1.31D-14 1.11D-09 XBig12= 1.98D-03 6.50D-03. 87 vectors produced by pass 4 Test12= 1.31D-14 1.11D-09 XBig12= 3.33D-06 2.05D-04. 67 vectors produced by pass 5 Test12= 1.31D-14 1.11D-09 XBig12= 3.90D-09 1.07D-05. 8 vectors produced by pass 6 Test12= 1.31D-14 1.11D-09 XBig12= 3.65D-12 2.41D-07. 3 vectors produced by pass 7 Test12= 1.31D-14 1.11D-09 XBig12= 3.70D-15 7.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 513 with 90 vectors. Isotropic polarizability for W= 0.000000 152.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.34496 -14.34495 -14.31995 -10.23194 -10.23168 Alpha occ. eigenvalues -- -10.23153 -10.23121 -10.21281 -10.21280 -10.20252 Alpha occ. eigenvalues -- -10.20209 -10.19881 -10.19880 -10.19657 -10.19657 Alpha occ. eigenvalues -- -10.19026 -0.97698 -0.92061 -0.90717 -0.86393 Alpha occ. eigenvalues -- -0.81079 -0.77575 -0.74142 -0.73820 -0.66446 Alpha occ. eigenvalues -- -0.65545 -0.63808 -0.61342 -0.61225 -0.56466 Alpha occ. eigenvalues -- -0.52747 -0.51548 -0.51140 -0.49374 -0.46924 Alpha occ. eigenvalues -- -0.45519 -0.44903 -0.43973 -0.43513 -0.42725 Alpha occ. eigenvalues -- -0.40572 -0.39886 -0.39784 -0.39537 -0.37380 Alpha occ. eigenvalues -- -0.34913 -0.34327 -0.33884 -0.33656 -0.32286 Alpha occ. eigenvalues -- -0.31947 -0.30478 -0.25122 -0.24400 -0.24234 Alpha occ. eigenvalues -- -0.21840 Alpha virt. eigenvalues -- -0.06660 -0.02213 0.00886 0.07594 0.08102 Alpha virt. eigenvalues -- 0.10860 0.11865 0.12499 0.12845 0.13234 Alpha virt. eigenvalues -- 0.15053 0.15450 0.16287 0.16593 0.17565 Alpha virt. eigenvalues -- 0.17907 0.18318 0.18397 0.19750 0.20367 Alpha virt. eigenvalues -- 0.21457 0.22262 0.22394 0.25019 0.25536 Alpha virt. eigenvalues -- 0.27788 0.28086 0.30235 0.30765 0.33449 Alpha virt. eigenvalues -- 0.35244 0.36582 0.38339 0.39540 0.47045 Alpha virt. eigenvalues -- 0.49225 0.49845 0.50704 0.52304 0.52600 Alpha virt. eigenvalues -- 0.52789 0.53097 0.54116 0.54894 0.54975 Alpha virt. eigenvalues -- 0.57420 0.57983 0.59174 0.59938 0.61352 Alpha virt. eigenvalues -- 0.61536 0.62272 0.62595 0.63605 0.63886 Alpha virt. eigenvalues -- 0.64826 0.65511 0.66158 0.68041 0.70334 Alpha virt. eigenvalues -- 0.70367 0.71531 0.74982 0.75523 0.75981 Alpha virt. eigenvalues -- 0.79247 0.79891 0.80720 0.81150 0.81745 Alpha virt. eigenvalues -- 0.84023 0.84147 0.84296 0.84875 0.85456 Alpha virt. eigenvalues -- 0.86234 0.86597 0.86947 0.88406 0.90224 Alpha virt. eigenvalues -- 0.90821 0.92090 0.92227 0.92286 0.93706 Alpha virt. eigenvalues -- 0.94262 0.95111 0.97457 0.97526 1.02855 Alpha virt. eigenvalues -- 1.03316 1.06242 1.06270 1.08513 1.11598 Alpha virt. eigenvalues -- 1.11661 1.15093 1.17015 1.21343 1.23311 Alpha virt. eigenvalues -- 1.23737 1.24611 1.28992 1.31022 1.35845 Alpha virt. eigenvalues -- 1.39016 1.39098 1.39657 1.42885 1.44393 Alpha virt. eigenvalues -- 1.45201 1.46920 1.48165 1.48912 1.50616 Alpha virt. eigenvalues -- 1.50736 1.52915 1.56019 1.59854 1.60504 Alpha virt. eigenvalues -- 1.64722 1.65103 1.68759 1.73624 1.75599 Alpha virt. eigenvalues -- 1.76982 1.80347 1.80629 1.81077 1.82931 Alpha virt. eigenvalues -- 1.83654 1.84826 1.85254 1.87100 1.88057 Alpha virt. eigenvalues -- 1.89083 1.90770 1.94897 1.95857 1.97632 Alpha virt. eigenvalues -- 1.99980 2.01619 2.03677 2.07729 2.07971 Alpha virt. eigenvalues -- 2.09068 2.11123 2.12236 2.13924 2.14057 Alpha virt. eigenvalues -- 2.16453 2.17188 2.18193 2.19588 2.22798 Alpha virt. eigenvalues -- 2.28017 2.28314 2.29292 2.29972 2.30129 Alpha virt. eigenvalues -- 2.32767 2.34385 2.35235 2.36895 2.39083 Alpha virt. eigenvalues -- 2.41144 2.41825 2.44125 2.45499 2.46683 Alpha virt. eigenvalues -- 2.49053 2.54925 2.55930 2.58931 2.62944 Alpha virt. eigenvalues -- 2.64794 2.65412 2.67187 2.68492 2.73778 Alpha virt. eigenvalues -- 2.74709 2.75350 2.75754 2.79111 2.80191 Alpha virt. eigenvalues -- 2.81210 2.82935 2.91976 2.95010 2.96160 Alpha virt. eigenvalues -- 3.08721 3.11437 3.42173 3.45267 3.93213 Alpha virt. eigenvalues -- 3.96930 4.07745 4.11750 4.13295 4.23384 Alpha virt. eigenvalues -- 4.27017 4.29116 4.33466 4.41494 4.47473 Alpha virt. eigenvalues -- 4.50030 4.55624 4.62908 4.67476 4.84022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.949488 0.351287 -0.056997 -0.008190 -0.013683 -0.034849 2 N 0.351287 6.820293 0.351323 -0.064273 -0.000934 -0.000937 3 C -0.056997 0.351323 4.949487 0.322172 -0.034824 -0.013687 4 C -0.008190 -0.064273 0.322172 5.244738 0.335167 -0.064790 5 C -0.013683 -0.000934 -0.034824 0.335167 4.800833 0.511501 6 C -0.034849 -0.000937 -0.013687 -0.064790 0.511501 4.800895 7 C 0.322199 -0.064268 -0.008187 -0.047014 -0.064800 0.335142 8 C -0.045488 -0.011950 -0.045531 0.349567 -0.057981 -0.057962 9 H 0.004576 -0.000108 0.004581 -0.032773 0.000296 0.000295 10 H -0.003343 0.000221 -0.003350 -0.036156 0.005447 0.005446 11 H -0.030176 0.004145 0.000156 0.004658 0.004953 -0.033048 12 C 0.000354 -0.000708 -0.000440 0.013682 -0.037741 0.490284 13 C -0.000113 0.000019 0.000051 -0.000248 -0.034775 0.004878 14 C 0.000051 0.000019 -0.000113 0.005724 0.004872 -0.034777 15 C -0.000440 -0.000709 0.000358 -0.072204 0.490283 -0.037744 16 H -0.000010 0.000016 0.000171 -0.006170 -0.041743 0.004759 17 N 0.000000 0.000000 0.000001 -0.000092 0.003759 0.000052 18 C 0.000000 0.000000 0.000000 0.000002 -0.000190 0.000036 19 C 0.000000 0.000000 0.000000 0.000000 0.000035 -0.000190 20 N 0.000001 0.000000 0.000000 0.000001 0.000052 0.003759 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 22 H 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000001 23 H 0.000171 0.000016 -0.000010 -0.000149 0.004758 -0.041746 24 H 0.000156 0.004144 -0.030170 0.354031 -0.033044 0.004952 25 H 0.005254 -0.033102 0.371493 -0.036614 -0.004024 -0.000229 26 H -0.001105 -0.046286 0.371067 -0.056225 0.004635 0.000884 27 H -0.040940 0.310077 -0.040936 -0.006846 0.007621 0.007618 28 H 0.371502 -0.033099 0.005253 -0.000115 -0.000230 -0.004026 29 H 0.371063 -0.046313 -0.001105 -0.003299 0.000884 0.004639 7 8 9 10 11 12 1 C 0.322199 -0.045488 0.004576 -0.003343 -0.030176 0.000354 2 N -0.064268 -0.011950 -0.000108 0.000221 0.004145 -0.000708 3 C -0.008187 -0.045531 0.004581 -0.003350 0.000156 -0.000440 4 C -0.047014 0.349567 -0.032773 -0.036156 0.004658 0.013682 5 C -0.064800 -0.057981 0.000296 0.005447 0.004953 -0.037741 6 C 0.335142 -0.057962 0.000295 0.005446 -0.033048 0.490284 7 C 5.244675 0.349577 -0.032746 -0.036146 0.354026 -0.072214 8 C 0.349577 5.134388 0.368285 0.361581 -0.035660 0.004688 9 H -0.032746 0.368285 0.582402 -0.033193 -0.004586 0.000001 10 H -0.036146 0.361581 -0.033193 0.592801 0.000420 -0.000100 11 H 0.354026 -0.035660 -0.004586 0.000420 0.604474 -0.003681 12 C -0.072214 0.004688 0.000001 -0.000100 -0.003681 5.271531 13 C 0.005724 -0.000224 -0.000016 0.000003 0.000058 0.399406 14 C -0.000248 -0.000224 -0.000016 0.000003 0.000001 -0.041018 15 C 0.013685 0.004687 0.000001 -0.000100 -0.000176 -0.060709 16 H -0.000149 0.000058 0.000001 -0.000002 0.000003 -0.000084 17 N 0.000001 0.000001 0.000000 0.000000 0.000000 0.007619 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000905 19 C 0.000002 0.000000 0.000000 0.000000 0.000000 0.005088 20 N -0.000092 0.000001 0.000000 0.000000 0.000001 -0.068990 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000215 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000028 23 H -0.006170 0.000058 0.000001 -0.000002 0.002408 0.340829 24 H 0.004658 -0.035660 -0.004587 0.000420 -0.000097 -0.000176 25 H -0.000115 0.005116 -0.000168 0.000061 0.000016 -0.000003 26 H -0.003301 -0.006194 0.000021 0.005292 0.000009 0.000014 27 H -0.006843 0.000378 0.000013 0.000013 -0.000034 0.000705 28 H -0.036593 0.005110 -0.000167 0.000061 -0.002021 0.001920 29 H -0.056216 -0.006184 0.000021 0.005284 0.001080 -0.000078 13 14 15 16 17 18 1 C -0.000113 0.000051 -0.000440 -0.000010 0.000000 0.000000 2 N 0.000019 0.000019 -0.000709 0.000016 0.000000 0.000000 3 C 0.000051 -0.000113 0.000358 0.000171 0.000001 0.000000 4 C -0.000248 0.005724 -0.072204 -0.006170 -0.000092 0.000002 5 C -0.034775 0.004872 0.490283 -0.041743 0.003759 -0.000190 6 C 0.004878 -0.034777 -0.037744 0.004759 0.000052 0.000036 7 C 0.005724 -0.000248 0.013685 -0.000149 0.000001 0.000000 8 C -0.000224 -0.000224 0.004687 0.000058 0.000001 0.000000 9 H -0.000016 -0.000016 0.000001 0.000001 0.000000 0.000000 10 H 0.000003 0.000003 -0.000100 -0.000002 0.000000 0.000000 11 H 0.000058 0.000001 -0.000176 0.000003 0.000000 0.000000 12 C 0.399406 -0.041018 -0.060709 -0.000084 0.007619 0.000905 13 C 4.803854 0.384320 -0.041013 0.006076 -0.065022 -0.027549 14 C 0.384320 4.803862 0.399409 -0.033963 0.381835 -0.067140 15 C -0.041013 0.399409 5.271532 0.340826 -0.068989 0.005088 16 H 0.006076 -0.033963 0.340826 0.582254 0.002252 0.000101 17 N -0.065022 0.381835 -0.068989 0.002252 6.834124 0.491943 18 C -0.027549 -0.067140 0.005088 0.000101 0.491943 4.865268 19 C -0.067140 -0.027549 0.000905 0.000020 -0.036852 0.432439 20 N 0.381833 -0.065021 0.007618 -0.000097 -0.035886 -0.036852 21 H 0.005184 0.000693 0.000028 -0.000001 0.003826 -0.058113 22 H 0.000693 0.005184 -0.000215 -0.000032 -0.051887 0.364317 23 H -0.033961 0.006077 -0.000084 0.000022 -0.000097 0.000020 24 H 0.000001 0.000057 -0.003681 0.002407 0.000001 0.000000 25 H 0.000001 -0.000028 0.001917 0.000204 0.000000 0.000000 26 H 0.000000 0.000003 -0.000078 -0.000020 0.000000 0.000000 27 H -0.000036 -0.000036 0.000706 -0.000013 -0.000001 0.000000 28 H -0.000028 0.000001 -0.000003 0.000000 0.000000 0.000000 29 H 0.000003 0.000000 0.000014 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000001 0.000000 0.000000 0.000171 0.000156 2 N 0.000000 0.000000 0.000000 0.000000 0.000016 0.004144 3 C 0.000000 0.000000 0.000000 0.000000 -0.000010 -0.030170 4 C 0.000000 0.000001 0.000000 0.000000 -0.000149 0.354031 5 C 0.000035 0.000052 0.000000 -0.000001 0.004758 -0.033044 6 C -0.000190 0.003759 -0.000001 -0.000001 -0.041746 0.004952 7 C 0.000002 -0.000092 0.000000 0.000000 -0.006170 0.004658 8 C 0.000000 0.000001 0.000000 0.000000 0.000058 -0.035660 9 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.004587 10 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000420 11 H 0.000000 0.000001 0.000000 0.000000 0.002408 -0.000097 12 C 0.005088 -0.068990 -0.000215 0.000028 0.340829 -0.000176 13 C -0.067140 0.381833 0.005184 0.000693 -0.033961 0.000001 14 C -0.027549 -0.065021 0.000693 0.005184 0.006077 0.000057 15 C 0.000905 0.007618 0.000028 -0.000215 -0.000084 -0.003681 16 H 0.000020 -0.000097 -0.000001 -0.000032 0.000022 0.002407 17 N -0.036852 -0.035886 0.003826 -0.051887 -0.000097 0.000001 18 C 0.432439 -0.036852 -0.058113 0.364317 0.000020 0.000000 19 C 4.865265 0.491942 0.364316 -0.058114 0.000101 0.000000 20 N 0.491942 6.834130 -0.051887 0.003826 0.002252 0.000000 21 H 0.364316 -0.051887 0.587764 0.001651 -0.000032 0.000000 22 H -0.058114 0.003826 0.001651 0.587765 -0.000001 0.000000 23 H 0.000101 0.002252 -0.000032 -0.000001 0.582251 0.000003 24 H 0.000000 0.000000 0.000000 0.000000 0.000003 0.604463 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.002024 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.001085 27 H 0.000000 -0.000001 0.000000 0.000000 -0.000013 -0.000034 28 H 0.000000 0.000000 0.000000 0.000000 0.000205 0.000016 29 H 0.000000 0.000000 0.000000 0.000000 -0.000020 0.000009 25 26 27 28 29 1 C 0.005254 -0.001105 -0.040940 0.371502 0.371063 2 N -0.033102 -0.046286 0.310077 -0.033099 -0.046313 3 C 0.371493 0.371067 -0.040936 0.005253 -0.001105 4 C -0.036614 -0.056225 -0.006846 -0.000115 -0.003299 5 C -0.004024 0.004635 0.007621 -0.000230 0.000884 6 C -0.000229 0.000884 0.007618 -0.004026 0.004639 7 C -0.000115 -0.003301 -0.006843 -0.036593 -0.056216 8 C 0.005116 -0.006194 0.000378 0.005110 -0.006184 9 H -0.000168 0.000021 0.000013 -0.000167 0.000021 10 H 0.000061 0.005292 0.000013 0.000061 0.005284 11 H 0.000016 0.000009 -0.000034 -0.002021 0.001080 12 C -0.000003 0.000014 0.000705 0.001920 -0.000078 13 C 0.000001 0.000000 -0.000036 -0.000028 0.000003 14 C -0.000028 0.000003 -0.000036 0.000001 0.000000 15 C 0.001917 -0.000078 0.000706 -0.000003 0.000014 16 H 0.000204 -0.000020 -0.000013 0.000000 0.000000 17 N 0.000000 0.000000 -0.000001 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 20 N 0.000000 0.000000 -0.000001 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 -0.000013 0.000205 -0.000020 24 H -0.002024 0.001085 -0.000034 0.000016 0.000009 25 H 0.586154 -0.032426 -0.006884 -0.000209 -0.000113 26 H -0.032426 0.607544 0.006825 -0.000113 0.004564 27 H -0.006884 0.006825 0.465204 -0.006884 0.006826 28 H -0.000209 -0.000113 -0.006884 0.586092 -0.032416 29 H -0.000113 0.004564 0.006826 -0.032416 0.607533 Mulliken charges: 1 1 C -0.140768 2 N -0.538869 3 C -0.140761 4 C -0.194583 5 C 0.148874 6 C 0.148846 7 C -0.194584 8 C -0.280436 9 H 0.147866 10 H 0.135342 11 H 0.133072 12 C -0.250896 13 C 0.278020 14 C 0.278023 15 C -0.250911 16 H 0.143114 17 N -0.466586 18 C 0.029726 19 C 0.029730 20 N -0.466589 21 H 0.146787 22 H 0.146786 23 H 0.143115 24 H 0.133070 25 H 0.145723 26 H 0.143805 27 H 0.303515 28 H 0.145745 29 H 0.143823 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.148800 2 N -0.235354 3 C 0.148767 4 C -0.061513 5 C 0.148874 6 C 0.148846 7 C -0.061512 8 C 0.002772 12 C -0.107781 13 C 0.278020 14 C 0.278023 15 C -0.107796 17 N -0.466586 18 C 0.176512 19 C 0.176517 20 N -0.466589 APT charges: 1 1 C 0.348092 2 N -0.503428 3 C 0.348196 4 C 0.042776 5 C 0.018978 6 C 0.018976 7 C 0.042849 8 C 0.063642 9 H -0.031586 10 H -0.045133 11 H -0.060956 12 C -0.023803 13 C 0.070132 14 C 0.070097 15 C -0.023769 16 H 0.034544 17 N -0.217113 18 C 0.098672 19 C 0.098697 20 N -0.217139 21 H -0.007122 22 H -0.007124 23 H 0.034550 24 H -0.060957 25 H -0.036746 26 H -0.070207 27 H 0.121772 28 H -0.036686 29 H -0.070205 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.241201 2 N -0.381656 3 C 0.241243 4 C -0.018180 5 C 0.018978 6 C 0.018976 7 C -0.018107 8 C -0.013078 12 C 0.010746 13 C 0.070132 14 C 0.070097 15 C 0.010775 17 N -0.217113 18 C 0.091549 19 C 0.091575 20 N -0.217139 Electronic spatial extent (au): = 3501.1932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6057 Y= -0.0001 Z= -0.7365 Tot= 0.9536 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.1462 YY= -93.3790 ZZ= -95.2675 XY= -0.0009 XZ= -6.0476 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7847 YY= -1.4481 ZZ= -3.3366 XY= -0.0009 XZ= -6.0476 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -60.4803 YYY= 0.0010 ZZZ= -1.8114 XYY= 24.9248 XXY= -0.0042 XXZ= -11.6544 XZZ= -8.0553 YZZ= -0.0009 YYZ= 1.3588 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3231.7190 YYYY= -784.2246 ZZZZ= -403.4870 XXXY= -0.0114 XXXZ= -95.3630 YYYX= -0.0034 YYYZ= 0.0039 ZZZX= -22.8999 ZZZY= 0.0038 XXYY= -755.9641 XXZZ= -716.9176 YYZZ= -195.4139 XXYZ= 0.0051 YYXZ= 4.6892 ZZXY= -0.0036 N-N= 1.059928589231D+03 E-N=-3.667595347614D+03 KE= 6.611518327071D+02 Exact polarizability: 232.823 -0.002 139.627 -14.062 -0.002 84.859 Approx polarizability: 353.434 -0.003 254.097 -29.309 -0.006 131.203 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 --- -21.9249 -8.7600 -6.0591 -0.0008 -0.0007 -0.0003 Low frequencies --- 71.4703 92.4582 179.6827 Diagonal vibrational polarizability: 5.6976009 2.9317633 14.2524634 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 -- 71.4635 92.4247 179.6817 Red. masses -- 4.7928 5.1931 5.1945 Frc consts -- 0.0144 0.0261 0.0988 IR Inten -- 0.1825 0.0076 2.6553 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.07 0.03 0.09 -0.12 0.10 0.01 0.04 2 7 0.25 0.00 -0.05 0.00 0.17 0.00 0.26 0.00 0.05 3 6 0.14 0.00 -0.07 -0.03 0.09 0.12 0.10 -0.01 0.04 4 6 -0.03 0.00 0.02 0.00 -0.05 0.09 -0.01 0.00 0.10 5 6 -0.02 0.00 0.16 -0.01 -0.05 0.00 -0.02 0.00 0.06 6 6 -0.02 0.00 0.16 0.01 -0.05 0.00 -0.02 0.00 0.06 7 6 -0.03 0.00 0.02 0.00 -0.05 -0.09 -0.01 0.00 0.10 8 6 -0.13 0.00 -0.05 0.00 -0.12 0.00 -0.03 0.00 0.07 9 1 -0.26 0.00 0.00 0.00 -0.20 0.00 -0.07 0.00 0.09 10 1 -0.13 0.00 -0.18 0.00 -0.11 0.00 -0.03 0.00 0.04 11 1 -0.09 0.00 0.01 -0.03 -0.10 -0.19 -0.02 0.00 0.09 12 6 -0.02 0.00 0.15 0.03 -0.03 0.09 -0.06 0.00 -0.16 13 6 -0.03 0.00 0.08 0.02 -0.02 0.10 -0.07 0.00 -0.21 14 6 -0.03 0.00 0.08 -0.02 -0.02 -0.10 -0.07 0.00 -0.21 15 6 -0.02 0.00 0.15 -0.03 -0.03 -0.09 -0.06 0.00 -0.16 16 1 -0.02 0.00 0.12 -0.05 -0.03 -0.16 -0.07 0.00 -0.20 17 7 -0.05 0.00 -0.05 -0.05 0.00 -0.26 -0.06 0.00 -0.08 18 6 -0.07 0.00 -0.19 -0.03 0.01 -0.15 -0.03 0.00 0.17 19 6 -0.07 0.00 -0.19 0.03 0.01 0.15 -0.03 0.00 0.17 20 7 -0.05 0.00 -0.05 0.05 0.00 0.26 -0.06 0.00 -0.08 21 1 -0.08 0.00 -0.31 0.06 0.03 0.30 0.00 0.00 0.36 22 1 -0.08 0.00 -0.31 -0.06 0.03 -0.30 0.00 0.00 0.36 23 1 -0.02 0.00 0.12 0.05 -0.03 0.16 -0.07 0.00 -0.20 24 1 -0.09 0.00 0.01 0.03 -0.10 0.19 -0.02 0.00 0.09 25 1 0.21 0.00 -0.02 -0.07 0.16 0.20 0.12 0.01 0.09 26 1 0.11 -0.01 -0.21 -0.03 0.04 0.16 0.07 -0.09 -0.08 27 1 0.31 0.00 0.08 0.00 0.25 0.00 0.35 0.00 0.22 28 1 0.21 0.00 -0.02 0.06 0.16 -0.20 0.12 -0.01 0.09 29 1 0.11 0.01 -0.21 0.03 0.04 -0.16 0.07 0.09 -0.08 4 5 6 A A A Frequencies -- 207.6154 232.5085 279.8003 Red. masses -- 2.7375 4.6081 2.2897 Frc consts -- 0.0695 0.1468 0.1056 IR Inten -- 0.0175 0.1997 2.5270 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.04 -0.07 -0.01 0.09 -0.01 -0.07 0.07 0.00 2 7 0.00 0.02 0.00 0.00 0.09 0.00 0.18 0.00 -0.05 3 6 -0.19 -0.04 0.07 0.01 0.09 0.01 -0.07 -0.07 0.00 4 6 -0.06 0.02 0.00 0.04 -0.01 -0.04 -0.01 0.00 -0.02 5 6 -0.02 0.08 -0.04 -0.01 -0.11 -0.11 -0.02 0.00 -0.08 6 6 0.02 0.08 0.04 0.01 -0.11 0.11 -0.02 0.00 -0.08 7 6 0.06 0.02 0.00 -0.04 -0.01 0.04 -0.01 0.00 -0.02 8 6 0.00 -0.02 0.00 0.00 0.04 0.00 0.13 0.00 0.09 9 1 0.00 -0.03 0.00 0.00 0.06 0.00 0.35 0.00 0.02 10 1 0.00 -0.06 0.00 0.00 0.07 0.00 0.13 0.00 0.32 11 1 0.10 0.01 -0.02 -0.16 -0.01 0.01 0.01 -0.01 -0.05 12 6 0.00 0.06 0.07 0.06 -0.10 0.24 -0.01 -0.01 -0.01 13 6 -0.01 0.02 0.01 0.03 -0.07 0.05 -0.01 0.00 0.05 14 6 0.01 0.02 -0.01 -0.03 -0.07 -0.05 -0.01 0.00 0.05 15 6 0.00 0.06 -0.07 -0.06 -0.10 -0.24 -0.01 0.01 -0.01 16 1 0.03 0.05 -0.12 -0.09 -0.10 -0.37 -0.01 0.01 0.01 17 7 0.05 -0.03 0.04 -0.06 0.01 0.12 -0.02 0.00 0.05 18 6 0.03 -0.08 0.04 -0.02 0.08 0.14 -0.03 0.00 -0.04 19 6 -0.03 -0.08 -0.04 0.02 0.08 -0.14 -0.03 0.00 -0.04 20 7 -0.05 -0.03 -0.04 0.06 0.01 -0.12 -0.02 0.00 0.05 21 1 -0.05 -0.11 -0.10 0.02 0.14 -0.33 -0.03 0.00 -0.09 22 1 0.05 -0.11 0.10 -0.02 0.14 0.33 -0.03 0.00 -0.09 23 1 -0.03 0.05 0.12 0.09 -0.10 0.37 -0.01 -0.01 0.01 24 1 -0.10 0.01 0.02 0.16 -0.01 -0.01 0.01 0.01 -0.05 25 1 -0.43 0.07 0.07 0.03 0.09 0.02 -0.28 0.06 0.05 26 1 -0.21 -0.28 0.18 0.01 0.11 0.01 -0.11 -0.36 0.03 27 1 0.00 0.20 0.00 0.00 0.09 0.00 0.33 0.00 0.26 28 1 0.43 0.07 -0.07 -0.03 0.09 -0.02 -0.28 -0.06 0.05 29 1 0.21 -0.28 -0.18 -0.01 0.11 -0.01 -0.11 0.36 0.03 7 8 9 A A A Frequencies -- 321.5708 354.6179 388.6834 Red. masses -- 3.4432 3.2429 4.1019 Frc consts -- 0.2098 0.2403 0.3651 IR Inten -- 1.7905 2.8172 4.5503 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 -0.01 0.14 -0.05 0.00 -0.01 -0.03 0.05 2 7 0.00 0.02 0.00 -0.04 0.00 0.03 0.06 0.00 0.12 3 6 -0.12 0.00 0.01 0.14 0.05 0.00 -0.01 0.03 0.05 4 6 0.03 0.08 -0.06 0.09 0.00 -0.01 -0.03 0.02 0.04 5 6 0.00 -0.04 -0.01 0.02 0.00 -0.08 -0.03 0.00 -0.04 6 6 0.00 -0.04 0.01 0.02 0.00 -0.08 -0.03 0.00 -0.04 7 6 -0.03 0.08 0.06 0.09 0.00 -0.01 -0.03 -0.02 0.04 8 6 0.00 0.16 0.00 0.16 0.00 0.04 -0.15 0.00 -0.06 9 1 0.00 0.19 0.00 0.32 0.00 -0.01 -0.40 0.00 0.02 10 1 0.00 0.19 0.00 0.17 0.00 0.19 -0.15 0.00 -0.32 11 1 -0.11 0.11 0.11 0.13 0.00 0.00 -0.01 0.01 0.09 12 6 -0.03 -0.10 -0.12 -0.03 -0.03 -0.05 -0.02 0.02 -0.20 13 6 0.02 -0.13 -0.06 -0.07 0.00 0.04 0.04 0.00 0.05 14 6 -0.02 -0.13 0.06 -0.07 0.00 0.04 0.04 0.00 0.05 15 6 0.03 -0.10 0.12 -0.04 0.03 -0.05 -0.02 -0.02 -0.20 16 1 0.10 -0.10 0.16 -0.04 0.03 -0.05 -0.05 -0.02 -0.37 17 7 -0.11 -0.02 0.00 -0.10 0.01 0.09 0.07 -0.01 0.19 18 6 -0.06 0.09 -0.05 -0.13 0.00 -0.03 0.03 0.00 -0.12 19 6 0.06 0.09 0.05 -0.13 0.00 -0.03 0.03 0.00 -0.12 20 7 0.11 -0.02 0.00 -0.10 -0.01 0.09 0.07 0.01 0.19 21 1 0.12 0.17 0.14 -0.13 0.02 -0.08 0.02 -0.01 -0.23 22 1 -0.12 0.17 -0.14 -0.13 -0.02 -0.08 0.02 0.01 -0.23 23 1 -0.10 -0.10 -0.16 -0.04 -0.03 -0.05 -0.05 0.02 -0.37 24 1 0.11 0.11 -0.11 0.13 0.00 0.00 -0.01 -0.01 0.09 25 1 -0.35 0.07 -0.04 0.34 -0.05 -0.02 0.02 0.01 0.03 26 1 -0.13 -0.19 0.15 0.17 0.29 -0.06 -0.01 0.03 0.00 27 1 0.00 0.13 0.00 -0.16 0.00 -0.21 0.09 0.00 0.19 28 1 0.35 0.07 0.04 0.34 0.05 -0.02 0.02 -0.01 0.03 29 1 0.13 -0.19 -0.15 0.16 -0.29 -0.06 -0.01 -0.03 0.00 10 11 12 A A A Frequencies -- 421.6391 454.3882 476.8341 Red. masses -- 3.7765 3.3505 4.6637 Frc consts -- 0.3956 0.4076 0.6248 IR Inten -- 2.6409 3.7766 0.0190 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.07 -0.01 -0.06 0.08 0.10 0.14 0.13 2 7 0.00 0.00 0.00 0.10 0.00 0.19 0.00 0.09 0.00 3 6 0.00 0.05 -0.07 -0.01 0.06 0.08 -0.10 0.14 -0.13 4 6 -0.16 0.02 0.02 0.06 0.05 -0.03 -0.12 -0.07 -0.15 5 6 -0.06 0.17 0.03 0.01 0.00 -0.17 -0.07 -0.11 -0.11 6 6 0.06 0.17 -0.03 0.01 0.00 -0.17 0.07 -0.11 0.11 7 6 0.16 0.02 -0.02 0.06 -0.05 -0.03 0.12 -0.07 0.15 8 6 0.00 -0.11 0.00 -0.04 0.00 -0.17 0.00 -0.07 0.00 9 1 0.00 -0.04 0.00 -0.33 0.00 -0.08 0.00 0.21 0.00 10 1 0.00 -0.30 0.00 -0.05 0.00 -0.46 0.00 -0.26 0.00 11 1 0.32 -0.02 -0.07 0.16 0.01 0.09 0.03 -0.11 0.06 12 6 -0.01 0.03 0.02 0.02 -0.01 0.09 0.09 -0.02 -0.06 13 6 0.06 -0.13 0.01 -0.02 0.00 -0.01 0.00 0.08 -0.09 14 6 -0.06 -0.13 -0.01 -0.02 0.00 -0.01 0.00 0.08 0.09 15 6 0.01 0.03 -0.02 0.02 0.01 0.09 -0.09 -0.02 0.06 16 1 0.23 0.02 -0.06 0.06 0.01 0.34 -0.23 -0.01 0.07 17 7 -0.12 -0.08 0.01 -0.04 0.01 -0.04 0.05 0.01 0.02 18 6 -0.06 0.02 0.02 -0.04 0.00 0.03 0.00 -0.07 -0.08 19 6 0.06 0.02 -0.02 -0.04 0.00 0.03 0.00 -0.07 0.08 20 7 0.12 -0.08 -0.01 -0.04 -0.01 -0.04 -0.05 0.01 -0.02 21 1 0.11 0.11 -0.05 -0.03 0.01 0.05 0.00 -0.11 0.23 22 1 -0.11 0.11 0.05 -0.03 -0.01 0.05 0.00 -0.11 -0.23 23 1 -0.23 0.02 0.06 0.06 -0.01 0.34 0.23 -0.01 -0.07 24 1 -0.32 -0.02 0.07 0.16 -0.01 0.09 -0.03 -0.11 -0.06 25 1 0.20 -0.02 -0.04 -0.11 0.03 -0.02 0.03 0.12 -0.09 26 1 -0.01 0.18 -0.25 -0.02 -0.03 0.11 -0.10 0.21 -0.23 27 1 0.00 -0.04 0.00 0.14 0.00 0.28 0.00 0.13 0.00 28 1 -0.20 -0.02 0.04 -0.11 -0.03 -0.02 -0.03 0.12 0.09 29 1 0.01 0.18 0.25 -0.02 0.03 0.11 0.10 0.21 0.23 13 14 15 A A A Frequencies -- 496.3037 509.4250 585.8882 Red. masses -- 2.8702 5.0714 3.5393 Frc consts -- 0.4165 0.7754 0.7158 IR Inten -- 0.1858 5.4986 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.02 0.01 -0.07 0.00 -0.04 -0.03 -0.05 2 7 -0.02 0.00 -0.03 0.04 0.00 0.10 0.00 -0.01 0.00 3 6 -0.02 -0.04 0.02 0.01 0.07 0.00 0.04 -0.03 0.05 4 6 0.10 -0.01 -0.03 -0.09 0.03 0.00 0.03 -0.01 0.03 5 6 0.09 0.00 0.11 -0.08 0.00 -0.09 0.02 0.05 -0.07 6 6 0.09 0.00 0.11 -0.08 0.00 -0.09 -0.02 0.05 0.07 7 6 0.10 0.01 -0.03 -0.09 -0.03 0.00 -0.03 -0.01 -0.03 8 6 0.02 0.00 -0.11 0.01 0.00 0.06 0.00 -0.04 0.00 9 1 -0.19 0.00 -0.04 0.20 0.00 -0.01 0.00 -0.11 0.00 10 1 0.02 0.00 -0.32 0.01 0.00 0.26 0.00 0.03 0.00 11 1 0.07 0.01 -0.03 -0.04 -0.01 0.05 -0.01 -0.02 -0.03 12 6 0.03 -0.04 -0.08 -0.04 0.03 -0.06 -0.05 0.01 0.11 13 6 0.00 -0.01 0.12 0.05 0.01 0.27 -0.04 -0.03 -0.15 14 6 0.00 0.01 0.12 0.05 -0.01 0.27 0.04 -0.03 0.15 15 6 0.03 0.04 -0.08 -0.04 -0.03 -0.06 0.05 0.01 -0.11 16 1 -0.01 0.04 -0.39 -0.08 -0.03 -0.29 0.10 0.01 -0.24 17 7 -0.07 0.03 -0.06 0.01 -0.03 -0.21 0.02 0.00 0.14 18 6 -0.08 0.00 0.04 0.08 0.00 0.08 -0.01 0.03 -0.19 19 6 -0.08 0.00 0.04 0.08 0.00 0.08 0.01 0.03 0.19 20 7 -0.07 -0.03 -0.06 0.01 0.03 -0.21 -0.02 0.00 -0.14 21 1 -0.07 0.03 -0.03 0.04 -0.02 -0.08 0.06 0.03 0.55 22 1 -0.07 -0.03 -0.03 0.04 0.02 -0.08 -0.06 0.03 -0.55 23 1 -0.01 -0.04 -0.39 -0.08 0.03 -0.29 -0.10 0.01 0.24 24 1 0.07 -0.01 -0.03 -0.04 0.01 0.05 0.01 -0.02 0.03 25 1 -0.28 0.04 -0.01 0.24 -0.04 -0.01 0.06 -0.03 0.06 26 1 -0.02 -0.23 0.22 0.01 0.24 -0.19 0.04 0.00 0.03 27 1 -0.01 0.00 -0.02 0.06 0.00 0.13 0.00 -0.03 0.00 28 1 -0.28 -0.04 -0.01 0.24 0.04 -0.01 -0.06 -0.03 -0.06 29 1 -0.02 0.23 0.22 0.01 -0.24 -0.19 -0.04 0.00 -0.03 16 17 18 A A A Frequencies -- 605.5623 610.9009 625.9136 Red. masses -- 3.4282 8.1436 5.9262 Frc consts -- 0.7407 1.7906 1.3679 IR Inten -- 1.6816 2.1677 0.0172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.12 -0.04 -0.03 -0.04 -0.03 0.05 0.05 0.07 2 7 0.04 0.00 0.16 0.01 0.00 0.02 0.00 0.02 0.00 3 6 -0.06 0.12 -0.04 -0.03 0.04 -0.03 -0.05 0.05 -0.07 4 6 -0.03 0.12 -0.10 -0.07 0.03 0.00 -0.03 -0.05 -0.06 5 6 -0.01 0.02 0.15 -0.02 -0.03 0.01 0.08 0.03 -0.04 6 6 -0.01 -0.02 0.15 -0.02 0.03 0.01 -0.08 0.03 0.04 7 6 -0.03 -0.12 -0.10 -0.07 -0.03 0.00 0.03 -0.05 0.06 8 6 0.14 0.00 -0.15 -0.02 0.00 0.04 0.00 -0.13 0.00 9 1 0.52 0.00 -0.28 0.12 0.00 -0.01 0.00 -0.03 0.00 10 1 0.15 0.00 0.27 -0.02 0.00 0.19 0.00 -0.20 0.00 11 1 -0.07 -0.03 0.06 -0.06 -0.02 0.02 0.13 -0.11 -0.03 12 6 -0.01 0.01 0.01 0.10 0.19 -0.01 -0.23 -0.11 -0.01 13 6 -0.02 0.01 -0.05 0.18 -0.03 -0.03 -0.17 -0.10 0.05 14 6 -0.02 -0.01 -0.05 0.18 0.03 -0.03 0.17 -0.10 -0.05 15 6 -0.01 -0.01 0.01 0.10 -0.19 -0.01 0.23 -0.11 0.01 16 1 -0.04 -0.01 -0.16 0.14 -0.20 -0.02 0.36 -0.12 0.02 17 7 0.01 -0.03 0.03 0.02 0.40 0.00 0.13 0.09 -0.06 18 6 0.02 0.00 -0.02 -0.20 0.05 0.03 0.16 0.15 0.02 19 6 0.02 0.00 -0.02 -0.20 -0.05 0.03 -0.16 0.15 -0.02 20 7 0.01 0.03 0.03 0.02 -0.40 0.00 -0.13 0.09 0.06 21 1 0.01 -0.02 0.04 -0.03 0.26 0.01 -0.23 0.05 -0.09 22 1 0.01 0.02 0.04 -0.03 -0.26 0.01 0.23 0.05 0.09 23 1 -0.04 0.01 -0.16 0.14 0.20 -0.02 -0.36 -0.12 -0.02 24 1 -0.07 0.03 0.06 -0.06 0.02 0.02 -0.13 -0.11 0.03 25 1 -0.09 0.01 -0.20 0.07 -0.01 -0.04 -0.02 0.05 -0.06 26 1 -0.06 0.13 -0.05 -0.04 0.11 -0.13 -0.05 0.06 -0.09 27 1 0.11 0.00 0.32 0.06 0.00 0.14 0.00 0.05 0.00 28 1 -0.09 -0.01 -0.20 0.07 0.01 -0.04 0.02 0.05 0.06 29 1 -0.06 -0.13 -0.05 -0.04 -0.11 -0.13 0.05 0.06 0.09 19 20 21 A A A Frequencies -- 730.2804 732.0212 771.4909 Red. masses -- 6.3502 2.8742 2.4644 Frc consts -- 1.9954 0.9074 0.8642 IR Inten -- 0.1462 24.9539 77.6574 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.07 0.07 0.05 0.02 0.04 0.08 0.00 2 7 0.00 -0.05 0.00 0.02 0.00 0.04 0.06 0.00 0.16 3 6 -0.06 0.01 -0.07 0.07 -0.05 0.02 0.04 -0.08 0.00 4 6 -0.12 0.15 0.13 0.05 0.04 -0.01 -0.05 -0.02 -0.04 5 6 -0.04 -0.09 0.31 -0.10 -0.05 0.01 -0.01 0.03 0.00 6 6 0.04 -0.09 -0.31 -0.10 0.05 0.01 -0.01 -0.03 0.00 7 6 0.12 0.15 -0.13 0.05 -0.03 -0.01 -0.05 0.02 -0.04 8 6 0.00 0.10 0.00 0.05 0.00 -0.06 -0.01 0.00 -0.04 9 1 0.00 0.00 0.00 0.04 0.00 -0.06 0.14 0.00 -0.09 10 1 0.00 -0.15 0.00 0.05 0.00 -0.07 -0.01 0.00 0.12 11 1 0.14 0.17 -0.09 0.04 -0.04 -0.03 -0.15 0.01 -0.06 12 6 0.08 -0.16 0.09 -0.06 0.22 0.00 -0.05 -0.13 0.01 13 6 -0.03 0.00 0.03 0.01 0.06 0.00 0.00 -0.07 0.00 14 6 0.03 0.00 -0.03 0.01 -0.06 0.00 0.00 0.07 0.00 15 6 -0.08 -0.16 -0.09 -0.06 -0.22 0.00 -0.05 0.13 0.01 16 1 -0.20 -0.15 -0.19 -0.09 -0.22 0.03 -0.13 0.14 0.01 17 7 0.08 0.05 0.07 0.00 -0.04 0.00 0.05 0.09 -0.01 18 6 0.06 0.01 -0.08 0.02 0.01 0.00 0.02 0.01 0.00 19 6 -0.06 0.01 0.08 0.02 -0.01 0.00 0.02 -0.01 0.00 20 7 -0.08 0.05 -0.07 0.00 0.04 0.00 0.05 -0.09 -0.01 21 1 -0.09 -0.06 0.17 0.00 -0.04 0.00 0.06 0.05 -0.01 22 1 0.09 -0.06 -0.17 0.00 0.04 0.00 0.06 -0.05 -0.01 23 1 0.20 -0.16 0.19 -0.09 0.22 0.03 -0.13 -0.14 0.01 24 1 -0.14 0.17 0.09 0.04 0.04 -0.03 -0.15 -0.01 -0.06 25 1 -0.03 -0.04 -0.11 -0.17 0.03 0.00 -0.06 -0.05 -0.01 26 1 -0.09 0.00 -0.17 0.06 -0.23 0.18 0.02 -0.15 0.04 27 1 0.00 -0.03 0.00 -0.30 0.00 -0.61 -0.38 0.00 -0.70 28 1 0.03 -0.04 0.11 -0.17 -0.03 0.00 -0.06 0.05 -0.01 29 1 0.08 0.00 0.17 0.06 0.23 0.18 0.02 0.15 0.04 22 23 24 A A A Frequencies -- 793.4692 810.5292 817.6525 Red. masses -- 4.2118 3.5984 4.4313 Frc consts -- 1.5624 1.3928 1.7455 IR Inten -- 0.0162 33.0294 0.0022 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.12 -0.03 0.07 -0.05 0.01 0.00 0.00 2 7 0.00 -0.06 0.00 0.05 0.00 0.18 0.00 -0.01 0.00 3 6 -0.01 -0.06 0.12 -0.03 -0.07 -0.05 -0.01 0.00 0.00 4 6 -0.11 0.10 0.13 -0.07 -0.04 -0.04 0.00 0.00 0.01 5 6 -0.10 -0.01 -0.21 0.09 0.02 -0.01 -0.01 0.00 -0.07 6 6 0.10 -0.01 0.21 0.09 -0.02 -0.01 0.01 0.00 0.07 7 6 0.11 0.10 -0.13 -0.07 0.04 -0.04 0.00 0.00 -0.01 8 6 0.00 0.11 0.00 -0.09 0.00 0.07 0.00 0.00 0.00 9 1 0.00 -0.08 0.00 0.03 0.00 0.03 0.00 -0.01 0.00 10 1 0.00 0.03 0.00 -0.09 0.00 0.18 0.00 0.00 0.00 11 1 -0.02 0.16 -0.05 -0.14 0.00 -0.13 -0.02 0.00 0.00 12 6 0.04 -0.08 -0.04 0.16 0.05 -0.01 -0.01 0.00 -0.02 13 6 -0.02 -0.01 -0.04 0.02 0.09 -0.01 0.04 0.00 0.32 14 6 0.02 -0.01 0.04 0.02 -0.09 -0.01 -0.04 0.00 -0.32 15 6 -0.04 -0.08 0.04 0.16 -0.05 -0.01 0.01 0.00 0.02 16 1 -0.03 -0.08 0.19 0.42 -0.06 -0.10 0.09 0.00 0.56 17 7 0.04 0.02 -0.05 -0.08 -0.11 0.01 0.02 0.00 0.15 18 6 0.06 0.02 0.03 -0.07 -0.02 0.01 -0.02 0.00 -0.14 19 6 -0.06 0.02 -0.03 -0.07 0.02 0.01 0.02 0.00 0.14 20 7 -0.04 0.02 0.05 -0.08 0.11 0.01 -0.02 0.00 -0.15 21 1 -0.09 -0.03 -0.04 -0.10 -0.03 0.04 0.02 0.00 0.14 22 1 0.09 -0.03 0.04 -0.10 0.03 0.04 -0.02 0.00 -0.14 23 1 0.03 -0.08 -0.19 0.42 0.06 -0.10 -0.09 0.00 -0.56 24 1 0.02 0.16 0.05 -0.14 0.00 -0.13 0.02 0.00 0.00 25 1 0.35 -0.19 0.16 0.07 -0.13 -0.07 0.03 -0.01 0.01 26 1 -0.02 0.19 -0.21 -0.04 0.02 -0.14 -0.01 0.02 -0.02 27 1 0.00 0.01 0.00 -0.22 0.00 -0.33 0.00 0.00 0.00 28 1 -0.35 -0.19 -0.16 0.07 0.13 -0.07 -0.03 -0.01 -0.01 29 1 0.02 0.19 0.21 -0.04 -0.02 -0.14 0.01 0.02 0.02 25 26 27 A A A Frequencies -- 825.8731 852.9349 867.5886 Red. masses -- 2.6394 2.7382 1.4583 Frc consts -- 1.0607 1.1737 0.6467 IR Inten -- 30.8956 0.0006 5.7744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.10 -0.10 -0.06 -0.06 -0.13 -0.02 0.01 -0.04 2 7 0.04 0.00 -0.03 0.00 0.08 0.00 0.01 0.00 0.05 3 6 -0.03 0.10 -0.10 0.06 -0.06 0.12 -0.02 -0.01 -0.04 4 6 0.04 0.17 0.10 -0.10 -0.09 -0.12 0.05 0.01 -0.03 5 6 0.01 0.04 -0.01 -0.02 0.02 0.07 0.00 -0.03 -0.01 6 6 0.01 -0.04 -0.01 0.02 0.02 -0.07 0.00 0.03 -0.01 7 6 0.04 -0.17 0.10 0.10 -0.09 0.12 0.05 -0.01 -0.03 8 6 -0.03 0.00 0.11 0.00 0.14 0.00 -0.03 0.00 0.10 9 1 -0.19 0.00 0.17 0.00 0.53 0.00 -0.15 0.00 0.14 10 1 -0.03 0.00 -0.02 0.00 0.10 0.00 -0.04 0.00 -0.04 11 1 0.12 -0.15 0.16 0.27 -0.04 0.26 0.20 -0.08 -0.14 12 6 0.02 -0.04 -0.03 0.01 -0.01 -0.01 -0.02 0.01 0.05 13 6 0.00 0.00 0.01 0.00 -0.02 0.02 -0.01 -0.01 0.01 14 6 0.00 0.00 0.01 0.00 -0.02 -0.02 -0.01 0.01 0.01 15 6 0.02 0.04 -0.03 -0.01 -0.01 0.01 -0.02 -0.01 0.05 16 1 0.09 0.04 0.12 0.01 -0.01 -0.11 -0.15 0.00 -0.32 17 7 -0.01 0.00 0.00 0.02 -0.01 0.01 0.01 0.01 0.00 18 6 -0.01 -0.01 0.01 0.03 0.02 -0.01 0.00 0.00 -0.06 19 6 -0.01 0.01 0.01 -0.03 0.02 0.01 0.00 0.00 -0.06 20 7 -0.01 0.00 0.00 -0.02 -0.01 -0.01 0.01 -0.01 0.00 21 1 -0.02 0.01 -0.08 -0.04 0.00 0.01 0.08 0.00 0.50 22 1 -0.02 -0.01 -0.08 0.05 0.00 -0.01 0.08 0.00 0.50 23 1 0.09 -0.04 0.12 -0.01 -0.01 0.10 -0.15 0.00 -0.32 24 1 0.11 0.15 0.16 -0.27 -0.04 -0.26 0.20 0.08 -0.14 25 1 -0.25 0.13 -0.19 0.15 0.00 0.26 0.00 -0.05 -0.09 26 1 -0.06 -0.12 -0.06 0.08 0.04 0.13 -0.01 0.04 -0.03 27 1 -0.21 0.00 -0.54 0.00 0.11 0.00 0.01 0.00 0.06 28 1 -0.25 -0.13 -0.19 -0.15 0.00 -0.26 0.00 0.05 -0.09 29 1 -0.06 0.12 -0.06 -0.08 0.04 -0.13 -0.01 -0.04 -0.03 28 29 30 A A A Frequencies -- 880.4058 919.2811 921.2291 Red. masses -- 1.6612 1.5631 1.4543 Frc consts -- 0.7586 0.7783 0.7272 IR Inten -- 11.0756 16.6030 0.0648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.05 0.02 -0.06 0.04 -0.02 0.00 0.01 2 7 -0.01 0.00 0.08 0.02 0.00 -0.04 0.00 0.02 0.00 3 6 -0.03 -0.04 -0.05 0.02 0.06 0.04 0.02 0.00 -0.01 4 6 0.06 0.00 -0.05 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 5 6 0.00 -0.03 0.03 0.00 -0.01 -0.04 -0.01 0.00 0.02 6 6 0.00 0.03 0.03 0.00 0.01 -0.04 0.01 0.00 -0.02 7 6 0.06 0.00 -0.05 -0.01 0.01 -0.01 0.01 -0.01 0.01 8 6 -0.03 0.00 0.10 -0.06 0.00 0.01 0.00 0.00 0.00 9 1 -0.14 0.00 0.14 0.09 0.00 -0.04 0.00 0.06 0.00 10 1 -0.03 0.00 -0.04 -0.06 0.00 0.15 0.00 -0.03 0.00 11 1 0.19 -0.09 -0.22 0.07 0.03 0.04 0.05 0.00 0.02 12 6 -0.04 0.01 -0.01 0.02 0.00 0.10 0.02 0.00 0.11 13 6 -0.01 -0.01 -0.02 -0.01 0.00 -0.05 -0.01 0.00 -0.06 14 6 -0.01 0.01 -0.02 -0.01 0.00 -0.05 0.01 0.00 0.06 15 6 -0.04 -0.01 -0.01 0.02 0.00 0.10 -0.02 0.00 -0.11 16 1 -0.12 -0.01 0.11 -0.06 0.01 -0.54 0.09 -0.01 0.67 17 7 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 18 6 0.02 0.00 0.06 0.00 0.00 0.04 0.01 0.00 0.03 19 6 0.02 0.00 0.06 0.00 0.00 0.04 -0.01 0.00 -0.03 20 7 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.03 21 1 -0.05 0.00 -0.51 -0.05 0.00 -0.32 0.00 0.00 0.06 22 1 -0.05 0.00 -0.51 -0.05 0.00 -0.32 0.00 0.00 -0.06 23 1 -0.12 0.01 0.11 -0.06 -0.01 -0.55 -0.09 -0.01 -0.67 24 1 0.19 0.09 -0.22 0.07 -0.03 0.04 -0.05 0.00 -0.02 25 1 0.04 -0.13 -0.14 -0.08 0.13 0.07 -0.07 0.05 0.00 26 1 0.00 0.07 -0.04 0.01 -0.04 0.07 0.02 -0.08 0.06 27 1 0.05 0.00 0.21 -0.03 0.00 -0.15 0.00 -0.03 0.00 28 1 0.04 0.13 -0.14 -0.07 -0.13 0.07 0.07 0.05 0.00 29 1 0.00 -0.07 -0.04 0.01 0.04 0.07 -0.02 -0.08 -0.06 31 32 33 A A A Frequencies -- 935.7214 937.9323 952.4946 Red. masses -- 1.9281 2.0497 5.5527 Frc consts -- 0.9947 1.0624 2.9681 IR Inten -- 29.0916 0.0825 22.2714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 0.14 -0.01 -0.01 0.07 0.01 0.03 2 7 0.01 0.00 0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 3 6 -0.06 -0.08 -0.04 -0.14 -0.01 0.01 -0.07 0.01 -0.03 4 6 -0.01 0.01 0.08 0.01 -0.07 0.02 0.06 -0.06 0.03 5 6 -0.02 0.03 -0.02 0.07 -0.02 0.04 -0.02 -0.01 0.03 6 6 -0.02 -0.03 -0.02 -0.07 -0.02 -0.04 0.02 -0.01 -0.03 7 6 -0.01 -0.01 0.08 -0.01 -0.07 -0.02 -0.06 -0.06 -0.03 8 6 0.19 0.00 -0.05 0.00 0.08 0.00 0.00 0.05 0.00 9 1 -0.29 0.00 0.11 0.00 0.02 0.00 0.00 -0.05 0.00 10 1 0.18 0.00 -0.51 0.00 0.30 0.00 0.00 0.28 0.00 11 1 -0.15 0.05 0.15 -0.06 -0.07 -0.04 -0.20 -0.07 -0.08 12 6 0.00 0.01 0.05 -0.06 0.03 0.04 0.10 0.14 -0.01 13 6 0.00 0.00 -0.02 -0.01 0.01 -0.01 0.03 -0.04 -0.01 14 6 0.00 0.00 -0.02 0.01 0.01 0.01 -0.03 -0.04 0.01 15 6 0.00 -0.01 0.05 0.06 0.03 -0.04 -0.10 0.14 0.01 16 1 -0.03 0.00 -0.28 0.09 0.03 0.11 -0.21 0.15 0.04 17 7 0.00 0.00 0.00 -0.03 0.02 0.00 0.04 -0.24 -0.01 18 6 0.00 0.00 0.01 -0.06 -0.03 0.01 0.23 0.19 -0.03 19 6 0.00 0.00 0.01 0.06 -0.03 -0.01 -0.23 0.19 0.03 20 7 0.00 0.00 0.00 0.03 0.02 0.00 -0.04 -0.24 0.01 21 1 -0.01 0.00 -0.11 0.08 0.00 0.01 -0.22 0.22 0.02 22 1 -0.01 0.00 -0.11 -0.08 0.00 -0.01 0.22 0.22 -0.02 23 1 -0.03 0.00 -0.28 -0.09 0.03 -0.11 0.21 0.15 -0.04 24 1 -0.15 -0.05 0.15 0.06 -0.07 0.04 0.19 -0.07 0.08 25 1 0.18 -0.15 0.01 0.32 -0.18 0.06 0.08 -0.06 -0.03 26 1 -0.07 0.07 -0.24 -0.11 0.37 -0.23 -0.06 0.14 -0.09 27 1 -0.04 0.00 -0.07 0.00 0.25 0.00 0.00 0.08 0.00 28 1 0.18 0.15 0.01 -0.32 -0.18 -0.06 -0.08 -0.06 0.03 29 1 -0.07 -0.07 -0.24 0.11 0.37 0.23 0.06 0.14 0.09 34 35 36 A A A Frequencies -- 964.8622 981.0218 1022.8995 Red. masses -- 2.7739 1.4503 1.6540 Frc consts -- 1.5215 0.8224 1.0197 IR Inten -- 12.5319 0.0008 0.0574 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.10 0.07 0.00 0.00 0.00 -0.02 0.03 0.06 2 7 -0.08 0.00 -0.04 0.00 0.00 0.00 0.00 -0.02 0.00 3 6 0.09 -0.10 0.07 0.00 0.00 0.00 0.02 0.03 -0.06 4 6 -0.02 0.19 -0.03 0.00 0.00 0.00 -0.02 -0.09 0.08 5 6 -0.05 0.09 -0.02 0.00 0.00 0.00 -0.03 0.02 -0.03 6 6 -0.05 -0.09 -0.02 0.00 0.00 0.00 0.03 0.02 0.03 7 6 -0.02 -0.19 -0.03 0.00 0.00 0.00 0.02 -0.09 -0.08 8 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.11 0.00 9 1 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 0.29 0.00 10 1 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.53 0.00 11 1 -0.22 -0.32 -0.31 0.00 0.00 0.00 0.12 -0.24 -0.34 12 6 0.02 -0.03 0.02 0.00 0.00 -0.01 0.00 -0.01 -0.01 13 6 0.02 0.01 -0.01 0.01 0.00 0.04 0.00 -0.01 0.00 14 6 0.02 -0.01 -0.01 -0.01 0.00 -0.04 0.00 -0.01 0.00 15 6 0.02 0.03 0.02 0.00 0.00 0.01 0.00 -0.01 0.01 16 1 0.15 0.03 -0.14 -0.01 0.00 -0.05 0.05 -0.02 -0.05 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 18 6 -0.01 -0.01 0.00 0.02 0.00 0.13 -0.01 -0.01 0.00 19 6 -0.01 0.01 0.00 -0.02 0.00 -0.13 0.01 -0.01 0.00 20 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 21 1 0.00 0.02 -0.03 0.09 0.00 0.68 -0.01 -0.03 0.00 22 1 0.00 -0.02 -0.03 -0.09 0.00 -0.68 0.01 -0.03 0.00 23 1 0.15 -0.03 -0.14 0.01 0.00 0.05 -0.05 -0.02 0.05 24 1 -0.22 0.32 -0.31 0.00 0.00 0.00 -0.12 -0.24 0.34 25 1 0.05 -0.13 0.00 0.00 0.00 0.00 -0.13 0.13 -0.01 26 1 0.11 -0.05 0.12 0.00 0.00 0.00 -0.01 -0.20 -0.03 27 1 0.12 0.00 0.35 0.00 0.00 0.00 0.00 -0.18 0.00 28 1 0.05 0.13 0.00 0.00 0.00 0.00 0.13 0.13 0.01 29 1 0.11 0.05 0.12 0.00 0.00 0.00 0.01 -0.20 0.03 37 38 39 A A A Frequencies -- 1061.9400 1062.6199 1072.3937 Red. masses -- 2.1404 2.2095 2.7307 Frc consts -- 1.4222 1.4700 1.8502 IR Inten -- 12.3085 11.0845 8.3005 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 -0.06 -0.02 -0.06 0.05 0.03 -0.06 0.06 2 7 -0.05 0.00 0.02 0.05 0.00 -0.02 0.00 0.10 0.00 3 6 0.03 -0.07 -0.06 -0.02 0.06 0.05 -0.03 -0.06 -0.06 4 6 0.03 0.01 0.09 -0.02 -0.01 -0.07 0.10 -0.05 -0.02 5 6 0.01 -0.01 -0.03 -0.01 0.02 0.02 -0.13 0.11 0.03 6 6 0.01 0.01 -0.03 -0.01 -0.02 0.02 0.13 0.11 -0.03 7 6 0.03 -0.01 0.09 -0.02 0.01 -0.07 -0.10 -0.05 0.02 8 6 -0.08 0.00 -0.07 0.07 0.00 0.06 0.00 -0.05 0.00 9 1 0.26 0.00 -0.19 -0.23 0.00 0.16 0.00 -0.49 0.00 10 1 -0.07 0.00 0.31 0.06 0.00 -0.27 0.00 0.50 0.00 11 1 0.05 0.08 0.25 -0.04 -0.06 -0.21 -0.13 0.07 0.24 12 6 0.02 0.00 0.01 0.01 0.00 -0.01 0.08 -0.07 -0.01 13 6 -0.05 0.02 0.01 -0.05 0.03 0.01 0.03 -0.04 0.00 14 6 -0.05 -0.02 0.01 -0.05 -0.03 0.01 -0.03 -0.04 0.00 15 6 0.02 0.00 0.01 0.01 0.00 -0.01 -0.08 -0.07 0.01 16 1 0.10 0.00 -0.09 0.22 0.00 0.03 0.12 -0.07 -0.01 17 7 -0.03 0.04 0.00 -0.03 0.06 0.00 0.02 0.07 0.00 18 6 0.06 0.12 -0.01 0.07 0.14 -0.01 0.03 -0.02 0.00 19 6 0.06 -0.12 -0.01 0.07 -0.14 -0.01 -0.03 -0.02 0.00 20 7 -0.03 -0.04 0.00 -0.03 -0.06 0.00 -0.02 0.07 0.00 21 1 -0.06 -0.35 0.01 -0.07 -0.41 0.01 -0.10 -0.15 0.02 22 1 -0.06 0.35 0.00 -0.07 0.41 0.01 0.10 -0.15 -0.02 23 1 0.10 0.00 -0.09 0.22 0.00 0.03 -0.12 -0.07 0.01 24 1 0.05 -0.08 0.25 -0.04 0.06 -0.21 0.13 0.07 -0.24 25 1 -0.07 -0.17 -0.25 0.05 0.15 0.21 0.09 -0.04 0.03 26 1 0.04 -0.09 0.01 -0.03 0.07 0.00 0.01 0.11 0.03 27 1 0.05 0.00 0.22 -0.04 0.00 -0.19 0.00 0.21 0.00 28 1 -0.07 0.17 -0.25 0.05 -0.15 0.21 -0.09 -0.04 -0.03 29 1 0.04 0.09 0.01 -0.03 -0.07 0.00 -0.01 0.11 -0.03 40 41 42 A A A Frequencies -- 1108.2225 1124.4443 1162.2448 Red. masses -- 2.6127 1.7503 1.2594 Frc consts -- 1.8906 1.3039 1.0023 IR Inten -- 8.7048 6.4797 1.6217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.10 0.11 -0.08 0.06 0.07 0.00 -0.02 0.00 2 7 0.00 0.21 0.00 0.05 0.00 -0.06 0.00 0.02 0.00 3 6 0.03 -0.10 -0.11 -0.08 -0.06 0.08 0.00 -0.02 0.00 4 6 -0.05 -0.01 0.07 0.02 0.08 0.01 0.03 0.05 -0.03 5 6 0.06 -0.06 -0.04 0.03 -0.04 0.01 0.02 0.01 -0.02 6 6 -0.06 -0.06 0.04 0.03 0.04 0.01 -0.02 0.01 0.02 7 6 0.05 -0.01 -0.07 0.02 -0.08 0.01 -0.03 0.05 0.03 8 6 0.00 0.06 0.00 -0.06 0.00 -0.08 0.00 -0.06 0.00 9 1 0.00 -0.43 0.00 0.19 0.00 -0.17 0.00 -0.05 0.00 10 1 0.00 0.09 0.00 -0.06 0.00 0.20 0.00 0.37 0.00 11 1 0.16 0.17 0.29 0.31 -0.14 -0.05 0.49 -0.08 -0.14 12 6 -0.04 0.03 0.00 0.01 0.00 -0.01 0.00 -0.04 0.00 13 6 -0.02 0.03 0.00 0.00 -0.01 0.00 -0.02 0.03 0.00 14 6 0.02 0.03 0.00 0.00 0.01 0.00 0.02 0.03 0.00 15 6 0.04 0.03 0.00 0.01 0.00 -0.01 0.00 -0.04 0.00 16 1 -0.08 0.03 -0.02 -0.11 0.00 0.04 -0.27 -0.04 0.04 17 7 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 18 6 -0.02 0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 19 6 0.02 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 20 7 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 21 1 0.06 0.09 -0.01 -0.02 -0.04 0.00 0.05 0.07 -0.01 22 1 -0.06 0.09 0.01 -0.02 0.04 0.00 -0.05 0.07 0.01 23 1 0.08 0.03 0.02 -0.11 0.00 0.04 0.27 -0.04 -0.04 24 1 -0.16 0.17 -0.29 0.31 0.14 -0.05 -0.49 -0.08 0.14 25 1 0.02 0.13 0.20 0.26 -0.09 0.24 0.00 -0.12 -0.14 26 1 -0.03 -0.25 -0.24 -0.11 0.11 -0.28 0.04 0.13 0.10 27 1 0.00 0.04 0.00 -0.06 0.00 -0.27 0.00 0.16 0.00 28 1 -0.02 0.13 -0.20 0.26 0.09 0.25 0.00 -0.12 0.14 29 1 0.03 -0.25 0.23 -0.11 -0.11 -0.28 -0.04 0.13 -0.10 43 44 45 A A A Frequencies -- 1170.6405 1192.7437 1236.2589 Red. masses -- 1.5476 1.5070 5.7917 Frc consts -- 1.2496 1.2632 5.2153 IR Inten -- 0.8544 13.0715 12.4029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.01 -0.09 0.04 -0.04 0.00 -0.02 2 7 0.01 0.00 0.00 0.00 0.13 0.00 0.03 0.00 0.00 3 6 -0.02 -0.01 0.00 0.01 -0.09 -0.04 -0.04 0.00 -0.02 4 6 0.04 -0.04 0.00 0.03 0.01 0.03 0.10 -0.07 0.00 5 6 -0.09 0.05 0.02 -0.01 0.00 -0.01 -0.10 0.20 0.02 6 6 -0.09 -0.05 0.02 0.01 0.00 0.01 -0.10 -0.20 0.02 7 6 0.04 0.04 0.00 -0.03 0.01 -0.03 0.10 0.07 0.00 8 6 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.06 0.00 -0.02 9 1 0.06 0.00 -0.05 0.00 0.51 0.00 0.11 0.00 -0.08 10 1 0.00 0.00 0.02 0.00 -0.45 0.00 -0.05 0.00 0.13 11 1 0.30 0.03 0.02 -0.08 -0.09 -0.23 0.16 0.07 0.00 12 6 -0.02 -0.02 0.00 0.01 0.01 0.00 -0.09 -0.03 0.01 13 6 -0.05 0.04 0.01 0.01 -0.02 0.00 0.29 -0.03 -0.04 14 6 -0.05 -0.04 0.01 -0.01 -0.02 0.00 0.29 0.03 -0.04 15 6 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.09 0.03 0.01 16 1 0.55 0.01 -0.08 0.06 0.01 -0.02 0.03 0.04 -0.01 17 7 0.05 0.02 -0.01 0.00 0.01 0.00 -0.19 0.00 0.02 18 6 -0.01 -0.02 0.00 0.01 0.00 0.00 0.06 -0.06 -0.01 19 6 -0.01 0.02 0.00 -0.01 0.00 0.00 0.06 0.06 -0.01 20 7 0.05 -0.02 -0.01 0.00 0.01 0.00 -0.19 0.00 0.02 21 1 0.12 0.23 -0.01 -0.03 -0.05 0.00 -0.21 -0.39 0.03 22 1 0.12 -0.23 -0.01 0.03 -0.05 0.00 -0.21 0.39 0.03 23 1 0.55 -0.01 -0.08 -0.06 0.01 0.02 0.03 -0.04 -0.01 24 1 0.30 -0.03 0.02 0.08 -0.09 0.23 0.16 -0.07 0.00 25 1 0.04 -0.02 0.02 0.00 -0.23 -0.24 0.09 0.00 0.06 26 1 -0.01 0.02 0.00 0.05 0.08 0.07 0.00 0.11 0.11 27 1 -0.01 0.00 -0.03 0.00 0.31 0.00 0.00 0.00 -0.05 28 1 0.04 0.02 0.02 0.00 -0.23 0.24 0.09 0.00 0.06 29 1 -0.01 -0.02 0.00 -0.05 0.08 -0.07 0.00 -0.11 0.11 46 47 48 A A A Frequencies -- 1238.9255 1255.7541 1265.3682 Red. masses -- 2.7107 1.2850 1.5395 Frc consts -- 2.4514 1.1939 1.4523 IR Inten -- 2.4313 2.2192 0.1521 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.01 0.03 0.02 -0.01 -0.03 -0.03 2 7 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 3 6 0.00 -0.01 -0.01 0.01 0.03 -0.02 0.01 -0.03 0.03 4 6 0.00 -0.03 0.00 -0.02 -0.03 0.05 0.00 0.07 -0.07 5 6 -0.07 0.07 0.02 -0.01 -0.05 -0.02 0.00 -0.06 0.01 6 6 0.07 0.07 -0.02 0.01 -0.05 0.02 0.00 -0.06 -0.01 7 6 0.00 -0.03 0.00 0.02 -0.03 -0.05 0.00 0.07 0.07 8 6 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 9 1 0.00 0.18 0.00 0.00 -0.17 0.00 0.00 -0.03 0.00 10 1 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.28 0.00 11 1 -0.31 -0.01 -0.01 0.21 0.08 0.20 0.03 -0.10 -0.24 12 6 -0.03 -0.12 0.01 0.00 0.01 0.00 0.02 0.01 0.00 13 6 -0.06 0.17 0.01 0.03 0.04 -0.01 0.06 0.04 -0.01 14 6 0.06 0.17 -0.01 -0.03 0.04 0.01 -0.06 0.04 0.01 15 6 0.03 -0.12 -0.01 0.00 0.01 0.00 -0.02 0.01 0.00 16 1 0.18 -0.13 -0.02 0.41 0.00 -0.07 0.50 -0.01 -0.05 17 7 0.02 -0.11 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 18 6 -0.04 0.02 0.01 0.01 0.00 0.00 0.02 0.01 0.00 19 6 0.04 0.02 -0.01 -0.01 0.00 0.00 -0.02 0.01 0.00 20 7 -0.02 -0.11 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 21 1 0.28 0.42 -0.04 -0.01 0.00 0.00 -0.06 -0.05 0.01 22 1 -0.28 0.42 0.04 0.01 0.00 0.00 0.06 -0.05 -0.01 23 1 -0.18 -0.13 0.02 -0.41 0.00 0.07 -0.50 -0.01 0.05 24 1 0.31 -0.01 0.01 -0.21 0.08 -0.20 -0.03 -0.10 0.24 25 1 0.02 0.00 0.02 -0.10 -0.05 -0.19 0.04 -0.03 0.05 26 1 0.00 -0.01 0.01 0.09 0.19 0.33 -0.06 -0.14 -0.28 27 1 0.00 0.01 0.00 0.00 0.14 0.00 0.00 -0.07 0.00 28 1 -0.02 0.00 -0.02 0.10 -0.05 0.19 -0.04 -0.03 -0.05 29 1 0.00 -0.01 -0.01 -0.09 0.19 -0.33 0.06 -0.14 0.28 49 50 51 A A A Frequencies -- 1278.7733 1308.5673 1314.0166 Red. masses -- 1.6146 1.6228 1.4889 Frc consts -- 1.5556 1.6372 1.5146 IR Inten -- 5.8374 6.4952 0.0195 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.02 -0.01 0.03 0.06 -0.05 0.00 -0.04 2 7 -0.06 0.00 0.01 0.03 0.00 -0.05 0.00 0.04 0.00 3 6 0.07 -0.01 0.02 -0.01 -0.03 0.06 0.05 0.00 0.04 4 6 -0.11 0.01 -0.03 0.03 0.04 -0.12 -0.11 -0.01 -0.02 5 6 -0.01 -0.02 0.02 0.00 0.02 0.01 0.00 -0.02 0.01 6 6 -0.01 0.02 0.02 0.00 -0.02 0.01 0.00 -0.02 -0.01 7 6 -0.11 -0.01 -0.03 0.03 -0.04 -0.12 0.11 -0.01 0.02 8 6 0.06 0.00 0.01 -0.03 0.00 0.09 0.00 -0.02 0.00 9 1 -0.09 0.00 0.06 -0.10 0.00 0.12 0.00 -0.26 0.00 10 1 0.06 0.00 -0.17 -0.04 0.00 0.00 0.00 0.43 0.00 11 1 0.52 0.04 0.16 -0.12 0.30 0.52 -0.33 0.00 -0.04 12 6 0.01 -0.02 -0.01 -0.01 0.01 0.00 -0.02 0.04 0.00 13 6 0.04 -0.02 -0.01 -0.01 0.01 0.00 -0.04 -0.03 0.01 14 6 0.04 0.02 -0.01 -0.01 -0.01 0.00 0.04 -0.03 -0.01 15 6 0.01 0.02 -0.01 -0.01 -0.01 0.00 0.02 0.04 0.00 16 1 0.03 0.02 0.02 -0.01 -0.01 0.02 -0.08 0.04 0.02 17 7 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.00 18 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 19 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 20 7 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 21 1 -0.08 -0.11 0.01 0.03 0.04 0.00 0.06 0.06 -0.01 22 1 -0.08 0.11 0.01 0.03 -0.04 0.00 -0.06 0.06 0.01 23 1 0.03 -0.02 0.02 -0.01 0.01 0.02 0.08 0.04 -0.02 24 1 0.52 -0.04 0.16 -0.12 -0.30 0.52 0.33 0.00 0.04 25 1 -0.07 -0.01 -0.06 0.03 -0.21 -0.16 -0.16 -0.22 -0.38 26 1 -0.02 -0.26 -0.22 0.00 0.10 -0.01 0.04 0.00 0.01 27 1 -0.02 0.00 0.09 0.00 0.00 -0.10 0.00 0.11 0.00 28 1 -0.07 0.01 -0.06 0.03 0.21 -0.16 0.16 -0.22 0.38 29 1 -0.02 0.26 -0.22 0.00 -0.10 -0.01 -0.04 0.00 -0.01 52 53 54 A A A Frequencies -- 1339.8583 1349.8113 1365.3524 Red. masses -- 1.3443 2.2907 1.6980 Frc consts -- 1.4218 2.4591 1.8650 IR Inten -- 0.9052 1.3366 16.1598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.02 0.01 0.00 -0.02 0.01 0.02 2 7 0.00 0.00 0.00 0.05 0.00 -0.03 0.07 0.00 -0.05 3 6 0.01 -0.02 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.02 4 6 -0.01 0.00 -0.06 -0.01 -0.01 0.01 -0.07 0.00 0.03 5 6 -0.01 0.01 0.00 -0.08 0.00 0.01 0.01 -0.06 0.00 6 6 0.01 0.01 0.00 -0.08 0.00 0.01 0.01 0.06 0.00 7 6 0.01 0.00 0.06 -0.01 0.01 0.01 -0.07 0.00 0.03 8 6 0.00 0.14 0.00 0.02 0.00 0.00 0.04 0.00 -0.02 9 1 0.00 -0.67 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 10 1 0.00 -0.35 0.00 0.01 0.00 -0.03 0.03 0.00 -0.05 11 1 -0.01 -0.21 -0.34 0.08 0.00 0.00 0.13 -0.07 -0.08 12 6 0.00 0.00 0.00 0.03 -0.04 0.00 0.01 0.01 0.00 13 6 -0.01 0.00 0.00 0.04 0.00 0.00 -0.01 -0.08 0.00 14 6 0.01 0.00 0.00 0.04 0.00 0.00 -0.01 0.08 0.00 15 6 0.00 0.00 0.00 0.03 0.04 0.00 0.01 -0.01 0.00 16 1 0.00 0.00 0.01 -0.11 0.05 0.01 0.16 -0.02 -0.02 17 7 0.00 0.00 0.00 0.13 -0.06 -0.02 -0.06 0.01 0.01 18 6 0.00 0.00 0.00 -0.14 0.04 0.02 0.06 -0.04 -0.01 19 6 0.00 0.00 0.00 -0.14 -0.04 0.02 0.06 0.04 -0.01 20 7 0.00 0.00 0.00 0.13 0.06 -0.02 -0.06 -0.01 0.01 21 1 0.02 0.03 0.00 -0.34 -0.38 0.04 0.06 0.05 -0.01 22 1 -0.02 0.03 0.00 -0.34 0.38 0.04 0.06 -0.05 -0.01 23 1 0.00 0.00 -0.01 -0.11 -0.05 0.01 0.16 0.02 -0.02 24 1 0.01 -0.21 0.34 0.08 0.00 -0.01 0.13 0.07 -0.08 25 1 0.04 0.04 0.09 0.00 -0.11 -0.12 -0.08 -0.22 -0.29 26 1 0.05 0.04 0.14 0.07 0.22 0.29 0.10 0.33 0.38 27 1 0.00 0.04 0.00 0.02 0.00 -0.09 0.03 0.00 -0.13 28 1 -0.04 0.04 -0.09 0.00 0.11 -0.12 -0.08 0.22 -0.29 29 1 -0.05 0.04 -0.14 0.07 -0.22 0.29 0.10 -0.33 0.38 55 56 57 A A A Frequencies -- 1380.6109 1391.9517 1393.4986 Red. masses -- 1.5544 1.8165 2.5694 Frc consts -- 1.7457 2.0737 2.9397 IR Inten -- 0.0158 1.9336 17.8600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.07 -0.01 -0.02 0.03 0.00 -0.01 0.03 2 7 0.00 0.03 0.00 0.00 -0.01 0.00 0.03 0.00 -0.03 3 6 0.01 0.04 0.07 0.01 -0.02 -0.03 0.00 0.01 0.03 4 6 0.04 -0.06 0.01 -0.06 0.01 0.00 -0.06 -0.03 0.03 5 6 0.02 0.05 0.00 0.05 0.03 0.00 0.05 0.08 0.00 6 6 -0.02 0.05 0.00 -0.05 0.03 0.00 0.05 -0.08 0.00 7 6 -0.04 -0.06 -0.01 0.06 0.01 0.00 -0.06 0.03 0.03 8 6 0.00 0.08 0.00 0.00 -0.03 0.00 0.02 0.00 -0.02 9 1 0.00 -0.20 0.00 0.00 0.04 0.00 0.01 0.00 -0.02 10 1 0.00 -0.28 0.00 0.00 0.16 0.00 0.02 0.00 -0.04 11 1 0.13 -0.01 0.12 -0.23 0.00 -0.06 0.21 -0.08 -0.13 12 6 -0.01 -0.05 0.00 -0.05 -0.06 0.01 -0.04 -0.03 0.00 13 6 0.03 0.04 0.00 0.05 0.08 -0.01 0.03 0.21 0.00 14 6 -0.03 0.04 0.00 -0.05 0.08 0.01 0.03 -0.21 0.00 15 6 0.01 -0.05 0.00 0.05 -0.06 -0.01 -0.04 0.03 0.00 16 1 -0.04 -0.05 0.01 -0.12 -0.06 0.02 -0.34 0.03 0.05 17 7 -0.03 -0.01 0.00 -0.09 -0.03 0.01 -0.01 0.01 0.00 18 6 0.02 0.01 0.00 0.03 0.03 0.00 -0.01 0.08 0.00 19 6 -0.02 0.01 0.00 -0.03 0.03 0.00 -0.01 -0.08 0.00 20 7 0.03 -0.01 0.00 0.09 -0.03 -0.01 -0.01 -0.01 0.00 21 1 -0.12 -0.16 0.02 -0.31 -0.45 0.04 0.21 0.28 -0.03 22 1 0.12 -0.16 -0.02 0.31 -0.45 -0.04 0.21 -0.28 -0.03 23 1 0.04 -0.05 -0.01 0.12 -0.06 -0.02 -0.34 -0.03 0.05 24 1 -0.13 -0.01 -0.12 0.23 0.00 0.06 0.21 0.08 -0.13 25 1 -0.10 -0.21 -0.35 0.01 0.08 0.10 -0.10 -0.16 -0.26 26 1 -0.10 -0.15 -0.35 0.06 0.09 0.20 0.02 0.10 0.05 27 1 0.00 -0.13 0.00 0.00 0.10 0.00 0.00 0.00 -0.08 28 1 0.10 -0.21 0.35 -0.01 0.08 -0.11 -0.10 0.16 -0.26 29 1 0.10 -0.15 0.35 -0.06 0.09 -0.20 0.02 -0.10 0.05 58 59 60 A A A Frequencies -- 1411.1956 1484.3468 1499.8296 Red. masses -- 1.3502 3.5444 3.1480 Frc consts -- 1.5843 4.6011 4.1723 IR Inten -- 7.8900 23.9083 0.0169 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.09 0.00 -0.02 0.02 -0.02 -0.02 0.00 2 7 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.01 0.05 0.09 0.00 0.02 0.02 0.02 -0.02 0.00 4 6 0.04 -0.04 0.02 0.03 -0.05 0.00 -0.04 -0.01 0.00 5 6 -0.01 -0.01 0.00 -0.14 0.13 0.02 0.12 0.05 -0.01 6 6 -0.01 0.01 0.00 -0.14 -0.13 0.02 -0.12 0.05 0.01 7 6 0.04 0.04 0.02 0.03 0.05 0.00 0.04 -0.01 0.00 8 6 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 9 1 0.08 0.00 -0.03 0.18 0.00 -0.06 0.00 0.00 0.00 10 1 0.00 0.00 -0.06 -0.01 0.00 -0.18 0.00 0.02 0.00 11 1 -0.17 -0.06 -0.21 0.11 0.02 -0.04 -0.12 0.00 -0.01 12 6 -0.02 0.00 0.00 0.22 0.03 -0.03 -0.02 -0.06 0.00 13 6 0.01 -0.02 0.00 -0.07 -0.11 0.01 0.23 -0.01 -0.03 14 6 0.01 0.02 0.00 -0.07 0.11 0.01 -0.23 -0.01 0.03 15 6 -0.02 0.00 0.00 0.22 -0.03 -0.03 0.02 -0.06 0.00 16 1 0.11 -0.01 -0.01 -0.47 -0.01 0.06 -0.13 -0.07 0.02 17 7 0.01 0.00 0.00 -0.04 -0.02 0.01 0.07 0.05 -0.01 18 6 -0.01 -0.02 0.00 0.02 0.06 0.00 0.09 -0.06 -0.01 19 6 -0.01 0.02 0.00 0.02 -0.06 0.00 -0.09 -0.06 0.01 20 7 0.01 0.00 0.00 -0.04 0.02 0.01 -0.07 0.05 0.01 21 1 -0.08 -0.09 0.01 0.20 0.22 -0.03 0.21 0.46 -0.03 22 1 -0.08 0.09 0.01 0.20 -0.22 -0.03 -0.21 0.46 0.03 23 1 0.11 0.01 -0.01 -0.47 0.01 0.06 0.13 -0.07 -0.02 24 1 -0.17 0.06 -0.21 0.11 -0.02 -0.04 0.12 0.00 0.01 25 1 -0.15 -0.21 -0.37 0.03 -0.07 -0.08 -0.21 0.10 0.03 26 1 -0.10 -0.09 -0.39 -0.03 -0.08 -0.05 0.03 0.21 -0.08 27 1 -0.01 0.00 -0.08 -0.01 0.00 -0.02 0.00 0.03 0.00 28 1 -0.15 0.21 -0.37 0.03 0.07 -0.08 0.21 0.10 -0.03 29 1 -0.10 0.09 -0.39 -0.03 0.08 -0.05 -0.03 0.21 0.08 61 62 63 A A A Frequencies -- 1509.0818 1512.9900 1521.0745 Red. masses -- 1.1315 1.0998 1.1645 Frc consts -- 1.5183 1.4833 1.5875 IR Inten -- 1.2426 1.8822 4.6518 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.02 0.03 0.05 0.00 -0.05 0.01 0.00 2 7 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 3 6 -0.01 0.05 -0.02 0.03 -0.05 0.00 0.05 0.01 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 6 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.01 0.00 9 1 0.00 0.00 0.00 0.29 0.00 -0.09 0.00 -0.01 0.00 10 1 0.00 0.03 0.00 -0.02 0.00 -0.31 0.00 -0.03 0.00 11 1 -0.01 0.01 0.01 0.01 0.01 0.03 0.02 0.00 0.01 12 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 6 0.04 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 -0.04 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 15 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 7 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 7 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.03 0.07 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 22 1 -0.03 0.07 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 23 1 0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 24 1 0.01 0.01 -0.01 0.01 -0.01 0.03 -0.02 0.00 -0.01 25 1 0.41 -0.18 -0.05 -0.39 0.22 0.09 -0.13 0.14 0.06 26 1 -0.04 -0.44 0.21 0.06 0.39 -0.20 0.00 -0.07 -0.23 27 1 0.00 0.24 0.00 0.01 0.00 0.03 0.00 0.89 0.00 28 1 -0.42 -0.18 0.05 -0.39 -0.21 0.09 0.12 0.14 -0.06 29 1 0.04 -0.45 -0.21 0.05 -0.39 -0.19 0.00 -0.07 0.23 64 65 66 A A A Frequencies -- 1522.9542 1534.9903 1612.4499 Red. masses -- 3.9702 1.1207 6.6836 Frc consts -- 5.4255 1.5558 10.2384 IR Inten -- 41.9775 4.4757 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 -0.02 0.01 0.00 0.00 0.00 4 6 0.04 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 -0.10 -0.19 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 6 6 -0.10 0.19 0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 7 6 0.04 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.01 0.05 0.00 -0.07 0.00 0.00 0.00 9 1 0.07 0.00 -0.01 -0.60 0.00 0.17 0.00 -0.01 0.00 10 1 0.00 0.00 -0.09 0.04 0.00 0.63 0.00 -0.01 0.00 11 1 -0.19 0.01 0.01 0.01 0.01 -0.01 0.00 -0.01 -0.01 12 6 0.00 -0.10 0.00 0.02 0.00 0.00 -0.04 -0.01 0.01 13 6 0.15 -0.03 -0.02 0.00 -0.01 0.00 0.16 -0.03 -0.02 14 6 0.15 0.03 -0.02 0.00 0.01 0.00 -0.16 -0.03 0.02 15 6 0.00 0.10 0.00 0.02 0.00 0.00 0.04 -0.01 -0.01 16 1 0.18 0.11 -0.03 -0.02 0.00 0.00 -0.09 -0.01 0.01 17 7 -0.06 -0.09 0.01 0.00 -0.01 0.00 0.28 -0.09 -0.04 18 6 -0.04 0.20 0.01 0.00 0.01 0.00 -0.30 0.19 0.04 19 6 -0.04 -0.20 0.01 0.00 -0.01 0.00 0.30 0.19 -0.04 20 7 -0.06 0.09 0.01 0.00 0.01 0.00 -0.28 -0.09 0.04 21 1 0.34 0.40 -0.04 0.02 0.03 0.00 -0.10 -0.49 0.01 22 1 0.34 -0.40 -0.04 0.02 -0.03 0.00 0.10 -0.49 -0.01 23 1 0.18 -0.11 -0.03 -0.02 0.00 0.00 0.09 -0.01 -0.01 24 1 -0.19 -0.01 0.01 0.01 -0.01 -0.01 0.00 -0.01 0.01 25 1 0.03 0.01 0.02 -0.20 0.09 0.01 0.00 0.00 0.00 26 1 -0.01 -0.03 -0.02 0.02 0.17 -0.14 0.00 0.00 -0.02 27 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.02 0.00 28 1 0.03 -0.01 0.02 -0.20 -0.09 0.01 0.00 0.00 0.00 29 1 -0.01 0.03 -0.02 0.02 -0.17 -0.14 0.00 0.00 0.02 67 68 69 A A A Frequencies -- 1621.4464 1689.6084 3031.3745 Red. masses -- 7.2962 7.6035 1.0651 Frc consts -- 11.3019 12.7889 5.7666 IR Inten -- 0.2906 1.6581 35.8533 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.02 0.00 2 7 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.03 0.00 4 6 -0.05 -0.01 0.01 -0.05 -0.01 0.01 0.00 0.00 0.00 5 6 0.19 0.21 -0.03 0.34 0.12 -0.05 0.00 0.00 0.00 6 6 0.19 -0.21 -0.03 -0.34 0.12 0.05 0.00 0.00 0.00 7 6 -0.05 0.01 0.01 0.05 -0.01 -0.01 0.00 0.00 0.00 8 6 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.04 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 10 1 -0.02 0.00 -0.03 0.00 0.03 0.00 -0.01 0.00 0.00 11 1 0.13 -0.02 0.00 -0.12 0.02 0.01 0.01 0.05 -0.02 12 6 -0.18 0.15 0.02 0.36 -0.07 -0.05 0.00 0.00 0.00 13 6 0.01 -0.25 0.00 -0.14 -0.03 0.02 0.00 0.00 0.00 14 6 0.01 0.25 0.00 0.14 -0.03 -0.02 0.00 0.00 0.00 15 6 -0.18 -0.15 0.02 -0.36 -0.07 0.05 0.00 0.00 0.00 16 1 0.27 -0.18 -0.03 0.39 -0.12 -0.05 0.00 0.00 0.00 17 7 0.07 -0.12 -0.01 0.04 -0.02 -0.01 0.00 0.00 0.00 18 6 -0.10 0.23 0.01 -0.07 0.03 0.01 0.00 0.00 0.00 19 6 -0.10 -0.23 0.01 0.07 0.03 -0.01 0.00 0.00 0.00 20 7 0.07 0.12 -0.01 -0.04 -0.02 0.01 0.00 0.00 0.00 21 1 0.19 0.23 -0.03 0.00 -0.10 0.00 0.00 0.00 0.00 22 1 0.19 -0.23 -0.03 0.00 -0.10 0.00 0.00 0.00 0.00 23 1 0.27 0.18 -0.03 -0.39 -0.12 0.05 0.00 0.00 0.00 24 1 0.13 0.02 0.00 0.12 0.02 -0.01 -0.01 0.06 0.03 25 1 0.01 -0.01 -0.01 0.03 -0.01 0.00 -0.11 -0.21 0.15 26 1 0.01 0.00 0.04 0.01 0.00 0.07 0.67 -0.10 -0.12 27 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 1 0.01 0.01 -0.01 -0.03 -0.01 0.00 0.10 -0.19 -0.14 29 1 0.01 0.00 0.04 -0.01 0.00 -0.07 -0.60 -0.09 0.11 70 71 72 A A A Frequencies -- 3034.4685 3056.7715 3084.1276 Red. masses -- 1.0665 1.0604 1.0869 Frc consts -- 5.7860 5.8375 6.0915 IR Inten -- 75.0497 35.7864 43.9812 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.05 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.05 0.03 8 6 -0.01 0.00 0.00 -0.04 0.00 0.05 0.00 0.00 0.00 9 1 -0.02 0.00 -0.06 -0.24 0.00 -0.63 0.00 0.00 0.00 10 1 0.13 0.00 0.00 0.68 0.00 0.01 0.00 0.00 0.00 11 1 0.01 0.06 -0.03 -0.02 -0.16 0.09 0.05 0.61 -0.32 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 24 1 0.01 -0.05 -0.02 -0.02 0.16 0.09 -0.05 0.61 0.32 25 1 0.09 0.18 -0.13 -0.02 -0.05 0.03 -0.04 -0.08 0.06 26 1 -0.59 0.09 0.11 0.06 -0.01 -0.01 -0.10 0.02 0.01 27 1 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.10 -0.20 -0.15 -0.02 0.05 0.03 0.04 -0.08 -0.06 29 1 -0.66 -0.10 0.12 0.06 0.01 -0.01 0.10 0.02 -0.01 73 74 75 A A A Frequencies -- 3085.8069 3096.1378 3096.4304 Red. masses -- 1.0878 1.0999 1.0990 Frc consts -- 6.1031 6.2123 6.2085 IR Inten -- 61.4465 22.0622 36.6863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.03 0.03 0.03 0.04 -0.04 -0.04 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 -0.04 -0.04 0.03 -0.04 -0.04 0.03 4 6 -0.01 0.05 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.05 0.03 0.00 0.01 0.00 0.00 -0.01 0.01 8 6 -0.02 0.00 0.01 0.03 0.00 0.02 0.00 0.00 0.00 9 1 -0.05 0.00 -0.13 -0.09 0.00 -0.26 0.01 0.00 0.02 10 1 0.23 0.00 0.00 -0.27 0.00 0.00 0.02 0.00 0.00 11 1 0.05 0.58 -0.31 -0.01 -0.09 0.05 0.01 0.13 -0.07 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 7 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 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 24 1 0.05 -0.58 -0.30 -0.01 0.11 0.06 -0.01 0.12 0.06 25 1 0.04 0.08 -0.05 0.22 0.49 -0.36 0.21 0.46 -0.34 26 1 0.13 -0.02 -0.02 0.21 -0.04 -0.03 0.22 -0.04 -0.03 27 1 -0.01 0.00 0.00 -0.02 0.00 0.01 0.00 -0.01 0.00 28 1 0.03 -0.08 -0.05 0.19 -0.42 -0.31 -0.24 0.52 0.38 29 1 0.13 0.02 -0.02 0.18 0.03 -0.03 -0.24 -0.04 0.04 76 77 78 A A A Frequencies -- 3101.5243 3162.8587 3181.0645 Red. masses -- 1.1064 1.0874 1.0953 Frc consts -- 6.2706 6.4091 6.5301 IR Inten -- 33.8418 8.3625 64.3225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.07 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.21 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.63 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.09 0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.05 0.03 -0.01 -0.05 -0.04 0.01 19 6 0.00 0.00 0.00 -0.05 0.03 0.01 -0.05 0.04 0.01 20 7 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 0.60 -0.36 -0.08 0.60 -0.36 -0.08 22 1 0.00 0.00 0.00 -0.60 -0.36 0.08 0.60 0.36 -0.08 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 24 1 -0.01 0.09 0.05 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.08 0.17 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.11 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.08 -0.18 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.11 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3202.9699 3204.5176 3502.9422 Red. masses -- 1.0915 1.0914 1.0742 Frc consts -- 6.5975 6.6035 7.7658 IR Inten -- 9.7237 0.5564 0.4916 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.03 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 0.00 -0.06 0.00 0.00 0.06 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 -0.06 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 16 1 0.02 0.70 0.00 0.02 0.71 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 7 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 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.71 0.00 0.02 -0.70 0.00 0.00 0.00 0.00 24 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.89 0.00 -0.45 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 7 and mass 14.00307 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 Atom 29 has atomic number 1 and mass 1.00783 Molecular mass: 211.11095 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1275.511240 5058.474902 5568.080927 X 0.999994 -0.000002 -0.003333 Y 0.000002 1.000000 0.000007 Z 0.003333 -0.000007 0.999994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06791 0.01712 0.01556 Rotational constants (GHZ): 1.41492 0.35678 0.32412 Zero-point vibrational energy 636819.3 (Joules/Mol) 152.20346 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.82 132.98 258.52 298.71 334.53 (Kelvin) 402.57 462.67 510.22 559.23 606.64 653.76 686.06 714.07 732.95 842.96 871.27 878.95 900.55 1050.71 1053.21 1110.00 1141.62 1166.17 1176.42 1188.25 1227.18 1248.26 1266.71 1322.64 1325.44 1346.29 1349.47 1370.43 1388.22 1411.47 1471.72 1527.89 1528.87 1542.93 1594.48 1617.82 1672.21 1684.29 1716.09 1778.70 1782.54 1806.75 1820.58 1839.87 1882.73 1890.57 1927.75 1942.07 1964.44 1986.39 2002.71 2004.93 2030.39 2135.64 2157.92 2171.23 2176.85 2188.48 2191.19 2208.51 2319.95 2332.90 2430.97 4361.47 4365.92 4398.01 4437.37 4439.78 4454.65 4455.07 4462.40 4550.64 4576.84 4608.35 4610.58 5039.95 Zero-point correction= 0.242552 (Hartree/Particle) Thermal correction to Energy= 0.253456 Thermal correction to Enthalpy= 0.254400 Thermal correction to Gibbs Free Energy= 0.205851 Sum of electronic and zero-point Energies= -667.217978 Sum of electronic and thermal Energies= -667.207074 Sum of electronic and thermal Enthalpies= -667.206130 Sum of electronic and thermal Free Energies= -667.254679 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 159.046 46.985 102.180 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.945 Rotational 0.889 2.981 31.952 Vibrational 157.269 41.024 28.283 Vibration 1 0.598 1.968 4.113 Vibration 2 0.602 1.955 3.608 Vibration 3 0.629 1.867 2.332 Vibration 4 0.641 1.829 2.065 Vibration 5 0.653 1.791 1.859 Vibration 6 0.680 1.711 1.535 Vibration 7 0.707 1.632 1.302 Vibration 8 0.730 1.566 1.146 Vibration 9 0.757 1.494 1.005 Vibration 10 0.784 1.423 0.886 Vibration 11 0.813 1.351 0.783 Vibration 12 0.833 1.301 0.719 Vibration 13 0.852 1.258 0.667 Vibration 14 0.865 1.229 0.635 Vibration 15 0.943 1.062 0.475 Vibration 16 0.964 1.020 0.440 Vibration 17 0.970 1.009 0.431 Q Log10(Q) Ln(Q) Total Bot 0.206631D-94 -94.684804 -218.019818 Total V=0 0.760276D+17 16.880971 38.869873 Vib (Bot) 0.798773-109 -109.097576 -251.206453 Vib (Bot) 1 0.288541D+01 0.460207 1.059667 Vib (Bot) 2 0.222362D+01 0.347060 0.799135 Vib (Bot) 3 0.111794D+01 0.048417 0.111485 Vib (Bot) 4 0.957565D+00 -0.018832 -0.043362 Vib (Bot) 5 0.846168D+00 -0.072543 -0.167037 Vib (Bot) 6 0.687212D+00 -0.162909 -0.375113 Vib (Bot) 7 0.584026D+00 -0.233568 -0.537810 Vib (Bot) 8 0.518711D+00 -0.285075 -0.656408 Vib (Bot) 9 0.462330D+00 -0.335048 -0.771476 Vib (Bot) 10 0.415923D+00 -0.380987 -0.877256 Vib (Bot) 11 0.376055D+00 -0.424748 -0.978019 Vib (Bot) 12 0.351695D+00 -0.453834 -1.044992 Vib (Bot) 13 0.332239D+00 -0.478549 -1.101900 Vib (Bot) 14 0.319916D+00 -0.494964 -1.139696 Vib (Bot) 15 0.258552D+00 -0.587452 -1.352658 Vib (Bot) 16 0.245169D+00 -0.610535 -1.405809 Vib (Bot) 17 0.241681D+00 -0.616757 -1.420136 Vib (V=0) 0.293899D+03 2.468199 5.683238 Vib (V=0) 1 0.342841D+01 0.535093 1.232097 Vib (V=0) 2 0.277914D+01 0.443910 1.022141 Vib (V=0) 3 0.172466D+01 0.236702 0.545028 Vib (V=0) 4 0.158025D+01 0.198725 0.457580 Vib (V=0) 5 0.148285D+01 0.171098 0.393968 Vib (V=0) 6 0.134986D+01 0.130288 0.300000 Vib (V=0) 7 0.126882D+01 0.103401 0.238088 Vib (V=0) 8 0.122046D+01 0.086523 0.199227 Vib (V=0) 9 0.118099D+01 0.072247 0.166354 Vib (V=0) 10 0.115038D+01 0.060841 0.140091 Vib (V=0) 11 0.112563D+01 0.051397 0.118346 Vib (V=0) 12 0.111130D+01 0.045832 0.105532 Vib (V=0) 13 0.110032D+01 0.041519 0.095600 Vib (V=0) 14 0.109359D+01 0.038854 0.089464 Vib (V=0) 15 0.106289D+01 0.026490 0.060995 Vib (V=0) 16 0.105687D+01 0.024023 0.055315 Vib (V=0) 17 0.105535D+01 0.023395 0.053869 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.120565D+09 8.081221 18.607700 Rotational 0.214561D+07 6.331551 14.578935 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026634 0.000016975 0.000056923 2 7 0.000033408 -0.000086092 -0.000044748 3 6 -0.000002539 -0.000011970 0.000046941 4 6 -0.000013659 0.000048436 0.000032033 5 6 -0.000092325 0.000050449 -0.000180283 6 6 0.000145816 0.000048134 0.000165457 7 6 -0.000060685 0.000019624 -0.000046902 8 6 0.000028870 0.000032467 -0.000014151 9 1 -0.000023495 0.000002249 -0.000015922 10 1 -0.000000389 0.000003181 -0.000003753 11 1 0.000016615 -0.000006883 0.000005888 12 6 -0.000087875 -0.000095028 -0.000048133 13 6 -0.000034172 0.000026017 -0.000076846 14 6 0.000056171 0.000026843 0.000062319 15 6 0.000015013 -0.000100249 0.000104622 16 1 -0.000001692 0.000012341 -0.000009719 17 7 -0.000044936 -0.000077669 -0.000049596 18 6 0.000139296 0.000057414 0.000219407 19 6 -0.000142652 0.000059077 -0.000215138 20 7 0.000028713 -0.000077143 0.000061426 21 1 0.000005024 0.000000843 0.000001221 22 1 0.000001804 0.000000343 -0.000005486 23 1 0.000011828 0.000014073 0.000004880 24 1 -0.000006682 -0.000011142 -0.000013794 25 1 -0.000008922 0.000009421 0.000003161 26 1 -0.000010622 -0.000012039 -0.000008819 27 1 0.000004341 0.000038796 0.000004495 28 1 0.000014616 0.000004141 -0.000007099 29 1 0.000002498 0.000007394 -0.000028382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219407 RMS 0.000063138 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000196816 RMS 0.000025125 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 --- 0.00448 0.00818 0.00868 0.01186 0.01253 Eigenvalues --- 0.01441 0.01722 0.01736 0.01922 0.02152 Eigenvalues --- 0.02244 0.02384 0.02560 0.02827 0.03024 Eigenvalues --- 0.03090 0.03471 0.03576 0.03626 0.03916 Eigenvalues --- 0.04085 0.04330 0.04559 0.04590 0.05235 Eigenvalues --- 0.05312 0.06025 0.06895 0.06982 0.08120 Eigenvalues --- 0.08261 0.08603 0.08997 0.09491 0.09610 Eigenvalues --- 0.10635 0.10754 0.11256 0.12382 0.13287 Eigenvalues --- 0.13481 0.16203 0.18331 0.18503 0.19757 Eigenvalues --- 0.20161 0.20162 0.21711 0.22189 0.22803 Eigenvalues --- 0.22835 0.23276 0.24101 0.24253 0.24476 Eigenvalues --- 0.25547 0.28478 0.29782 0.30427 0.32971 Eigenvalues --- 0.32995 0.33367 0.33680 0.33688 0.34034 Eigenvalues --- 0.34147 0.34313 0.35146 0.35223 0.35688 Eigenvalues --- 0.35735 0.36314 0.37015 0.40182 0.42836 Eigenvalues --- 0.43840 0.45182 0.49751 0.51322 0.55848 Eigenvalues --- 0.59775 Angle between quadratic step and forces= 59.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049622 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77614 -0.00002 0.00000 -0.00022 -0.00022 2.77592 R2 2.94663 -0.00003 0.00000 -0.00010 -0.00010 2.94653 R3 2.07023 -0.00001 0.00000 -0.00002 -0.00002 2.07021 R4 2.07703 0.00002 0.00000 0.00006 0.00006 2.07709 R5 2.77601 -0.00003 0.00000 -0.00010 -0.00010 2.77592 R6 1.92295 -0.00003 0.00000 -0.00012 -0.00012 1.92283 R7 2.94663 -0.00002 0.00000 -0.00010 -0.00010 2.94653 R8 2.07021 0.00000 0.00000 0.00000 0.00000 2.07021 R9 2.07712 -0.00001 0.00000 -0.00003 -0.00003 2.07709 R10 2.86913 0.00003 0.00000 0.00011 0.00011 2.86924 R11 2.92658 0.00003 0.00000 0.00015 0.00015 2.92673 R12 2.07003 -0.00001 0.00000 -0.00003 -0.00003 2.07000 R13 2.70821 -0.00010 0.00000 -0.00055 -0.00055 2.70766 R14 2.59093 0.00011 0.00000 0.00034 0.00034 2.59127 R15 2.86906 0.00004 0.00000 0.00018 0.00018 2.86924 R16 2.59093 0.00011 0.00000 0.00034 0.00034 2.59127 R17 2.92666 0.00000 0.00000 0.00007 0.00007 2.92673 R18 2.07003 -0.00001 0.00000 -0.00003 -0.00003 2.07000 R19 2.07129 -0.00001 0.00000 -0.00003 -0.00003 2.07126 R20 2.07221 0.00000 0.00000 0.00000 0.00000 2.07222 R21 2.69104 0.00000 0.00000 -0.00016 -0.00016 2.69089 R22 2.05331 -0.00001 0.00000 -0.00004 -0.00004 2.05327 R23 2.71077 0.00008 0.00000 0.00023 0.00023 2.71101 R24 2.57513 0.00001 0.00000 0.00013 0.00013 2.57526 R25 2.69105 -0.00001 0.00000 -0.00017 -0.00017 2.69089 R26 2.57512 0.00001 0.00000 0.00014 0.00014 2.57526 R27 2.05331 -0.00001 0.00000 -0.00004 -0.00004 2.05327 R28 2.49153 -0.00008 0.00000 -0.00030 -0.00030 2.49123 R29 2.67910 0.00020 0.00000 0.00067 0.00067 2.67977 R30 2.05847 0.00000 0.00000 0.00000 0.00000 2.05846 R31 2.49153 -0.00008 0.00000 -0.00030 -0.00030 2.49123 R32 2.05847 0.00000 0.00000 0.00000 0.00000 2.05846 A1 1.98925 -0.00001 0.00000 -0.00008 -0.00008 1.98917 A2 1.88174 0.00000 0.00000 0.00004 0.00004 1.88178 A3 1.89774 0.00002 0.00000 0.00027 0.00027 1.89801 A4 1.93227 0.00000 0.00000 0.00002 0.00002 1.93229 A5 1.88746 -0.00001 0.00000 -0.00011 -0.00011 1.88735 A6 1.87175 0.00000 0.00000 -0.00014 -0.00014 1.87161 A7 1.98756 0.00003 0.00000 0.00033 0.00033 1.98789 A8 1.89091 0.00000 0.00000 0.00032 0.00032 1.89124 A9 1.89094 0.00000 0.00000 0.00030 0.00029 1.89123 A10 1.98936 -0.00002 0.00000 -0.00018 -0.00018 1.98917 A11 1.88176 0.00000 0.00000 0.00002 0.00002 1.88178 A12 1.89806 0.00000 0.00000 -0.00006 -0.00006 1.89801 A13 1.93207 0.00002 0.00000 0.00022 0.00022 1.93229 A14 1.88737 0.00000 0.00000 -0.00003 -0.00003 1.88735 A15 1.87157 0.00000 0.00000 0.00004 0.00004 1.87161 A16 1.91954 0.00000 0.00000 -0.00011 -0.00011 1.91943 A17 1.87221 0.00001 0.00000 0.00008 0.00008 1.87229 A18 1.92399 0.00000 0.00000 0.00019 0.00019 1.92418 A19 1.75947 0.00000 0.00000 0.00000 0.00000 1.75947 A20 1.98722 0.00000 0.00000 -0.00009 -0.00009 1.98713 A21 1.99263 0.00000 0.00000 -0.00008 -0.00008 1.99255 A22 1.88586 0.00001 0.00000 0.00009 0.00009 1.88594 A23 2.28283 -0.00003 0.00000 -0.00022 -0.00022 2.28261 A24 2.11438 0.00002 0.00000 0.00013 0.00013 2.11450 A25 1.88580 0.00001 0.00000 0.00014 0.00014 1.88594 A26 2.11444 0.00001 0.00000 0.00007 0.00007 2.11450 A27 2.28282 -0.00002 0.00000 -0.00021 -0.00021 2.28261 A28 1.91935 0.00000 0.00000 0.00009 0.00009 1.91943 A29 1.87258 -0.00001 0.00000 -0.00029 -0.00029 1.87229 A30 1.92391 0.00001 0.00000 0.00027 0.00027 1.92418 A31 1.75950 0.00000 0.00000 -0.00002 -0.00002 1.75948 A32 1.98711 0.00001 0.00000 0.00001 0.00001 1.98713 A33 1.99265 -0.00001 0.00000 -0.00010 -0.00010 1.99255 A34 1.74657 -0.00002 0.00000 0.00000 0.00000 1.74656 A35 1.94234 0.00001 0.00000 0.00009 0.00009 1.94243 A36 1.96970 0.00001 0.00000 0.00006 0.00006 1.96976 A37 1.94261 -0.00002 0.00000 -0.00018 -0.00018 1.94243 A38 1.96977 0.00001 0.00000 -0.00001 -0.00001 1.96976 A39 1.89118 0.00000 0.00000 0.00004 0.00004 1.89122 A40 2.07719 -0.00001 0.00000 -0.00012 -0.00012 2.07707 A41 2.14584 -0.00001 0.00000 -0.00013 -0.00013 2.14571 A42 2.06005 0.00002 0.00000 0.00025 0.00025 2.06031 A43 2.09152 0.00000 0.00000 0.00004 0.00004 2.09156 A44 2.08008 0.00001 0.00000 0.00006 0.00006 2.08014 A45 2.11157 -0.00001 0.00000 -0.00009 -0.00009 2.11148 A46 2.09153 0.00000 0.00000 0.00003 0.00003 2.09155 A47 2.11156 -0.00001 0.00000 -0.00008 -0.00008 2.11148 A48 2.08009 0.00001 0.00000 0.00005 0.00005 2.08014 A49 2.07721 -0.00002 0.00000 -0.00014 -0.00014 2.07708 A50 2.14582 0.00000 0.00000 -0.00011 -0.00011 2.14571 A51 2.06006 0.00002 0.00000 0.00025 0.00025 2.06031 A52 2.03226 0.00002 0.00000 0.00017 0.00017 2.03243 A53 2.13937 -0.00002 0.00000 -0.00009 -0.00009 2.13928 A54 2.04722 0.00001 0.00000 0.00015 0.00015 2.04737 A55 2.09660 0.00001 0.00000 -0.00006 -0.00006 2.09654 A56 2.13936 -0.00001 0.00000 -0.00008 -0.00008 2.13928 A57 2.09660 0.00000 0.00000 -0.00006 -0.00006 2.09654 A58 2.04723 0.00001 0.00000 0.00014 0.00014 2.04737 A59 2.03225 0.00003 0.00000 0.00018 0.00017 2.03243 D1 0.73724 0.00001 0.00000 0.00014 0.00014 0.73737 D2 -1.36798 0.00000 0.00000 -0.00068 -0.00068 -1.36866 D3 2.88976 0.00000 0.00000 0.00014 0.00014 2.88990 D4 0.78454 -0.00001 0.00000 -0.00068 -0.00068 0.78386 D5 -1.36953 0.00001 0.00000 0.00014 0.00014 -1.36939 D6 2.80844 0.00000 0.00000 -0.00068 -0.00068 2.80776 D7 0.87024 -0.00002 0.00000 -0.00037 -0.00037 0.86986 D8 -1.02856 -0.00002 0.00000 -0.00024 -0.00024 -1.02880 D9 3.07518 -0.00001 0.00000 -0.00010 -0.00010 3.07508 D10 -1.25459 -0.00001 0.00000 -0.00039 -0.00039 -1.25498 D11 3.12980 -0.00001 0.00000 -0.00026 -0.00026 3.12954 D12 0.95035 0.00000 0.00000 -0.00011 -0.00011 0.95024 D13 2.98274 0.00000 0.00000 -0.00016 -0.00016 2.98257 D14 1.08394 0.00001 0.00000 -0.00004 -0.00004 1.08390 D15 -1.09551 0.00001 0.00000 0.00011 0.00011 -1.09539 D16 -0.73765 0.00001 0.00000 0.00028 0.00028 -0.73737 D17 -2.89000 -0.00001 0.00000 0.00011 0.00011 -2.88989 D18 1.36931 -0.00001 0.00000 0.00008 0.00008 1.36939 D19 1.36755 0.00002 0.00000 0.00111 0.00111 1.36866 D20 -0.78480 0.00001 0.00000 0.00094 0.00094 -0.78386 D21 -2.80868 0.00001 0.00000 0.00092 0.00092 -2.80776 D22 -0.86946 -0.00001 0.00000 -0.00040 -0.00040 -0.86987 D23 1.02922 -0.00001 0.00000 -0.00041 -0.00041 1.02880 D24 -3.07474 -0.00001 0.00000 -0.00034 -0.00034 -3.07508 D25 1.25533 0.00000 0.00000 -0.00035 -0.00035 1.25498 D26 -3.12918 0.00000 0.00000 -0.00036 -0.00036 -3.12954 D27 -0.94995 0.00000 0.00000 -0.00029 -0.00029 -0.95024 D28 -2.98238 0.00001 0.00000 -0.00019 -0.00019 -2.98257 D29 -1.08370 0.00001 0.00000 -0.00020 -0.00020 -1.08391 D30 1.09553 0.00001 0.00000 -0.00013 -0.00013 1.09539 D31 1.48382 0.00001 0.00000 0.00010 0.00010 1.48392 D32 -1.64054 0.00001 0.00000 0.00041 0.00041 -1.64013 D33 -0.48873 0.00000 0.00000 0.00006 0.00006 -0.48867 D34 2.67010 0.00000 0.00000 0.00037 0.00037 2.67047 D35 -2.63024 0.00001 0.00000 0.00021 0.00021 -2.63004 D36 0.52858 0.00001 0.00000 0.00051 0.00051 0.52910 D37 -1.23986 -0.00001 0.00000 -0.00010 -0.00010 -1.23996 D38 2.98865 0.00001 0.00000 0.00007 0.00007 2.98872 D39 0.85804 0.00000 0.00000 -0.00009 -0.00009 0.85795 D40 0.76844 -0.00001 0.00000 -0.00019 -0.00019 0.76825 D41 -1.28623 0.00001 0.00000 -0.00002 -0.00002 -1.28625 D42 2.86634 0.00000 0.00000 -0.00018 -0.00018 2.86616 D43 2.90619 -0.00002 0.00000 -0.00035 -0.00035 2.90584 D44 0.85151 0.00001 0.00000 -0.00017 -0.00017 0.85134 D45 -1.27910 -0.00001 0.00000 -0.00034 -0.00034 -1.27944 D46 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D47 -3.12636 0.00001 0.00000 0.00028 0.00028 -3.12607 D48 3.12629 0.00000 0.00000 -0.00021 -0.00021 3.12608 D49 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D50 3.13365 -0.00001 0.00000 -0.00053 -0.00053 3.13312 D51 -0.02332 0.00000 0.00000 -0.00023 -0.00023 -0.02355 D52 0.01120 -0.00001 0.00000 -0.00019 -0.00019 0.01101 D53 3.13742 0.00000 0.00000 0.00011 0.00011 3.13753 D54 -1.48408 0.00001 0.00000 0.00016 0.00016 -1.48393 D55 0.48881 0.00000 0.00000 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File lengths (MBytes): RWF= 246 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 11 13:21:38 2018.