Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/385243/Gau-17904.inp" -scrdir="/scratch/webmo-13362/385243/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 17905. 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 23-Jun-2019 ****************************************** -------------------------------------------- #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 C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 N 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 N 4 B8 5 A7 6 D6 0 H 8 B9 9 A8 4 D7 0 H 7 B10 8 A9 9 D8 0 C 5 B11 4 A10 9 D9 0 C 2 B12 3 A11 4 D10 0 C 13 B13 2 A12 3 D11 0 C 14 B14 13 A13 2 D12 0 N 15 B15 14 A14 13 D13 0 C 1 B16 2 A15 3 D14 0 H 17 B17 1 A16 2 D15 0 H 17 B18 1 A17 2 D16 0 H 16 B19 15 A18 14 D17 0 H 15 B20 14 A19 13 D18 0 H 15 B21 14 A20 13 D19 0 C 1 B22 2 A21 3 D20 0 H 23 B23 1 A22 2 D21 0 H 23 B24 1 A23 2 D22 0 H 14 B25 13 A24 2 D23 0 H 12 B26 13 A25 2 D24 0 H 3 B27 4 A26 5 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.56257 B2 1.34574 B3 1.34605 B4 1.35221 B5 1.26896 B6 1.26541 B7 1.34143 B8 1.26925 B9 1.10369 B10 1.10388 B11 1.34482 B12 1.34038 B13 1.49312 B14 1.53034 B15 1.44838 B16 1.58984 B17 1.11577 B18 1.1227 B19 1.02043 B20 1.11532 B21 1.1154 B22 1.57532 B23 1.12013 B24 1.11572 B25 1.117 B26 1.10347 B27 1.104 B28 1.11348 A1 126.26391 A2 120.22293 A3 120.35629 A4 120.17 A5 119.16512 A6 120.40056 A7 119.87868 A8 118.01019 A9 121.59408 A10 119.80938 A11 118.27483 A12 109.45155 A13 114.99684 A14 112.87341 A15 124.3813 A16 113.28578 A17 113.05738 A18 109.01124 A19 110.34365 A20 108.95848 A21 85.65645 A22 109.36404 A23 115.15127 A24 112.78638 A25 119.7456 A26 120.52897 A27 71.50397 D1 -177.31607 D2 -0.37132 D3 -179.34659 D4 6.14642 D5 -6.51624 D6 0.97888 D7 -172.66059 D8 179.96643 D9 179.30772 D10 1.45768 D11 174.01237 D12 87.69715 D13 -56.37103 D14 122.23781 D15 140.24215 D16 -106.71875 D17 -165.54999 D18 65.81039 D19 -176.54246 D20 -147.18675 D21 71.34285 D22 -175.53028 D23 -140.96141 D24 178.35715 D25 -179.4172 D26 62.39115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5626 estimate D2E/DX2 ! ! R2 R(1,17) 1.5898 estimate D2E/DX2 ! ! R3 R(1,23) 1.5753 estimate D2E/DX2 ! ! R4 R(1,29) 1.1135 estimate D2E/DX2 ! ! R5 R(2,3) 1.3457 estimate D2E/DX2 ! ! R6 R(2,13) 1.3404 estimate D2E/DX2 ! ! R7 R(3,4) 1.3461 estimate D2E/DX2 ! ! R8 R(3,28) 1.104 estimate D2E/DX2 ! ! R9 R(4,5) 1.3522 estimate D2E/DX2 ! ! R10 R(4,9) 1.2693 estimate D2E/DX2 ! ! R11 R(5,6) 1.269 estimate D2E/DX2 ! ! R12 R(5,12) 1.3448 estimate D2E/DX2 ! ! R13 R(6,7) 1.2654 estimate D2E/DX2 ! ! R14 R(7,8) 1.3414 estimate D2E/DX2 ! ! R15 R(7,11) 1.1039 estimate D2E/DX2 ! ! R16 R(8,9) 1.2654 estimate D2E/DX2 ! ! R17 R(8,10) 1.1037 estimate D2E/DX2 ! ! R18 R(12,13) 1.3382 estimate D2E/DX2 ! ! R19 R(12,27) 1.1035 estimate D2E/DX2 ! ! R20 R(13,14) 1.4931 estimate D2E/DX2 ! ! R21 R(14,15) 1.5303 estimate D2E/DX2 ! ! R22 R(14,23) 1.5354 estimate D2E/DX2 ! ! R23 R(14,26) 1.117 estimate D2E/DX2 ! ! R24 R(15,16) 1.4484 estimate D2E/DX2 ! ! R25 R(15,21) 1.1153 estimate D2E/DX2 ! ! R26 R(15,22) 1.1154 estimate D2E/DX2 ! ! R27 R(16,17) 1.4558 estimate D2E/DX2 ! ! R28 R(16,20) 1.0204 estimate D2E/DX2 ! ! R29 R(17,18) 1.1158 estimate D2E/DX2 ! ! R30 R(17,19) 1.1227 estimate D2E/DX2 ! ! R31 R(23,24) 1.1201 estimate D2E/DX2 ! ! R32 R(23,25) 1.1157 estimate D2E/DX2 ! ! A1 A(2,1,17) 124.3813 estimate D2E/DX2 ! ! A2 A(2,1,23) 85.6565 estimate D2E/DX2 ! ! A3 A(2,1,29) 71.504 estimate D2E/DX2 ! ! A4 A(17,1,23) 92.9252 estimate D2E/DX2 ! ! A5 A(17,1,29) 77.643 estimate D2E/DX2 ! ! A6 A(23,1,29) 142.9744 estimate D2E/DX2 ! ! A7 A(1,2,3) 126.2639 estimate D2E/DX2 ! ! A8 A(1,2,13) 115.4509 estimate D2E/DX2 ! ! A9 A(3,2,13) 118.2748 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.2229 estimate D2E/DX2 ! ! A11 A(2,3,28) 119.2413 estimate D2E/DX2 ! ! A12 A(4,3,28) 120.529 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.3563 estimate D2E/DX2 ! ! A14 A(3,4,9) 119.7642 estimate D2E/DX2 ! ! A15 A(5,4,9) 119.8787 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.17 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.8094 estimate D2E/DX2 ! ! A18 A(6,5,12) 119.9995 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.1651 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.4006 estimate D2E/DX2 ! ! A21 A(6,7,11) 118.005 estimate D2E/DX2 ! ! A22 A(8,7,11) 121.5941 estimate D2E/DX2 ! ! A23 A(7,8,9) 120.4097 estimate D2E/DX2 ! ! A24 A(7,8,10) 121.58 estimate D2E/DX2 ! ! A25 A(9,8,10) 118.0102 estimate D2E/DX2 ! ! A26 A(4,9,8) 119.2318 estimate D2E/DX2 ! ! A27 A(5,12,13) 118.6356 estimate D2E/DX2 ! ! A28 A(5,12,27) 121.6013 estimate D2E/DX2 ! ! A29 A(13,12,27) 119.7456 estimate D2E/DX2 ! ! A30 A(2,13,12) 122.6766 estimate D2E/DX2 ! ! A31 A(2,13,14) 109.4515 estimate D2E/DX2 ! ! A32 A(12,13,14) 127.6727 estimate D2E/DX2 ! ! A33 A(13,14,15) 114.9968 estimate D2E/DX2 ! ! A34 A(13,14,23) 93.3863 estimate D2E/DX2 ! ! A35 A(13,14,26) 112.7864 estimate D2E/DX2 ! ! A36 A(15,14,23) 108.7117 estimate D2E/DX2 ! ! A37 A(15,14,26) 112.8481 estimate D2E/DX2 ! ! A38 A(23,14,26) 112.5397 estimate D2E/DX2 ! ! A39 A(14,15,16) 112.8734 estimate D2E/DX2 ! ! A40 A(14,15,21) 110.3436 estimate D2E/DX2 ! ! A41 A(14,15,22) 108.9585 estimate D2E/DX2 ! ! A42 A(16,15,21) 108.9645 estimate D2E/DX2 ! ! A43 A(16,15,22) 108.1598 estimate D2E/DX2 ! ! A44 A(21,15,22) 107.3696 estimate D2E/DX2 ! ! A45 A(15,16,17) 113.5291 estimate D2E/DX2 ! ! A46 A(15,16,20) 109.0112 estimate D2E/DX2 ! ! A47 A(17,16,20) 109.299 estimate D2E/DX2 ! ! A48 A(1,17,16) 112.6664 estimate D2E/DX2 ! ! A49 A(1,17,18) 113.2858 estimate D2E/DX2 ! ! A50 A(1,17,19) 113.0574 estimate D2E/DX2 ! ! A51 A(16,17,18) 109.561 estimate D2E/DX2 ! ! A52 A(16,17,19) 107.3063 estimate D2E/DX2 ! ! A53 A(18,17,19) 100.1331 estimate D2E/DX2 ! ! A54 A(1,23,14) 107.8981 estimate D2E/DX2 ! ! A55 A(1,23,24) 109.364 estimate D2E/DX2 ! ! A56 A(1,23,25) 115.1513 estimate D2E/DX2 ! ! A57 A(14,23,24) 111.4489 estimate D2E/DX2 ! ! A58 A(14,23,25) 111.6801 estimate D2E/DX2 ! ! A59 A(24,23,25) 101.2154 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 122.2378 estimate D2E/DX2 ! ! D2 D(17,1,2,13) -56.5662 estimate D2E/DX2 ! ! D3 D(23,1,2,3) -147.1868 estimate D2E/DX2 ! ! D4 D(23,1,2,13) 34.0093 estimate D2E/DX2 ! ! D5 D(29,1,2,3) 62.3912 estimate D2E/DX2 ! ! D6 D(29,1,2,13) -116.4128 estimate D2E/DX2 ! ! D7 D(2,1,17,16) 15.1605 estimate D2E/DX2 ! ! D8 D(2,1,17,18) 140.2421 estimate D2E/DX2 ! ! D9 D(2,1,17,19) -106.7188 estimate D2E/DX2 ! ! D10 D(23,1,17,16) -71.5762 estimate D2E/DX2 ! ! D11 D(23,1,17,18) 53.5054 estimate D2E/DX2 ! ! D12 D(23,1,17,19) 166.5445 estimate D2E/DX2 ! ! D13 D(29,1,17,16) 72.2444 estimate D2E/DX2 ! ! D14 D(29,1,17,18) -162.6739 estimate D2E/DX2 ! ! D15 D(29,1,17,19) -49.6348 estimate D2E/DX2 ! ! D16 D(2,1,23,14) -50.0439 estimate D2E/DX2 ! ! D17 D(2,1,23,24) 71.3429 estimate D2E/DX2 ! ! D18 D(2,1,23,25) -175.5303 estimate D2E/DX2 ! ! D19 D(17,1,23,14) 74.2322 estimate D2E/DX2 ! ! D20 D(17,1,23,24) -164.381 estimate D2E/DX2 ! ! D21 D(17,1,23,25) -51.2541 estimate D2E/DX2 ! ! D22 D(29,1,23,14) 0.9765 estimate D2E/DX2 ! ! D23 D(29,1,23,24) 122.3632 estimate D2E/DX2 ! ! D24 D(29,1,23,25) -124.5099 estimate D2E/DX2 ! ! D25 D(1,2,3,4) -177.3161 estimate D2E/DX2 ! ! D26 D(1,2,3,28) 1.7421 estimate D2E/DX2 ! ! D27 D(13,2,3,4) 1.4577 estimate D2E/DX2 ! ! D28 D(13,2,3,28) -179.4842 estimate D2E/DX2 ! ! D29 D(1,2,13,12) 177.6869 estimate D2E/DX2 ! ! D30 D(1,2,13,14) -7.0826 estimate D2E/DX2 ! ! D31 D(3,2,13,12) -1.2181 estimate D2E/DX2 ! ! D32 D(3,2,13,14) 174.0124 estimate D2E/DX2 ! ! D33 D(2,3,4,5) -0.3713 estimate D2E/DX2 ! ! D34 D(2,3,4,9) 179.3036 estimate D2E/DX2 ! ! D35 D(28,3,4,5) -179.4172 estimate D2E/DX2 ! ! D36 D(28,3,4,9) 0.2577 estimate D2E/DX2 ! ! D37 D(3,4,5,6) -179.3466 estimate D2E/DX2 ! ! D38 D(3,4,5,12) -1.0178 estimate D2E/DX2 ! ! D39 D(9,4,5,6) 0.9789 estimate D2E/DX2 ! ! D40 D(9,4,5,12) 179.3077 estimate D2E/DX2 ! ! D41 D(3,4,9,8) 172.5951 estimate D2E/DX2 ! ! D42 D(5,4,9,8) -7.7284 estimate D2E/DX2 ! ! D43 D(4,5,6,7) 6.1464 estimate D2E/DX2 ! ! D44 D(12,5,6,7) -172.1792 estimate D2E/DX2 ! ! D45 D(4,5,12,13) 1.2633 estimate D2E/DX2 ! ! D46 D(4,5,12,27) -177.2087 estimate D2E/DX2 ! ! D47 D(6,5,12,13) 179.5951 estimate D2E/DX2 ! ! D48 D(6,5,12,27) 1.1231 estimate D2E/DX2 ! ! D49 D(5,6,7,8) -6.5162 estimate D2E/DX2 ! ! D50 D(5,6,7,11) 173.2647 estimate D2E/DX2 ! ! D51 D(6,7,8,9) -0.2607 estimate D2E/DX2 ! ! D52 D(6,7,8,10) 179.8177 estimate D2E/DX2 ! ! D53 D(11,7,8,9) 179.9664 estimate D2E/DX2 ! ! D54 D(11,7,8,10) 0.0448 estimate D2E/DX2 ! ! D55 D(7,8,9,4) 7.415 estimate D2E/DX2 ! ! D56 D(10,8,9,4) -172.6606 estimate D2E/DX2 ! ! D57 D(5,12,13,2) -0.1439 estimate D2E/DX2 ! ! D58 D(5,12,13,14) -174.4593 estimate D2E/DX2 ! ! D59 D(27,12,13,2) 178.3572 estimate D2E/DX2 ! ! D60 D(27,12,13,14) 4.0418 estimate D2E/DX2 ! ! D61 D(2,13,14,15) 87.6972 estimate D2E/DX2 ! ! D62 D(2,13,14,23) -24.7709 estimate D2E/DX2 ! ! D63 D(2,13,14,26) -140.9614 estimate D2E/DX2 ! ! D64 D(12,13,14,15) -97.3757 estimate D2E/DX2 ! ! D65 D(12,13,14,23) 150.1562 estimate D2E/DX2 ! ! D66 D(12,13,14,26) 33.9657 estimate D2E/DX2 ! ! D67 D(13,14,15,16) -56.371 estimate D2E/DX2 ! ! D68 D(13,14,15,21) 65.8104 estimate D2E/DX2 ! ! D69 D(13,14,15,22) -176.5425 estimate D2E/DX2 ! ! D70 D(23,14,15,16) 46.7336 estimate D2E/DX2 ! ! D71 D(23,14,15,21) 168.915 estimate D2E/DX2 ! ! D72 D(23,14,15,22) -73.4378 estimate D2E/DX2 ! ! D73 D(26,14,15,16) 172.3171 estimate D2E/DX2 ! ! D74 D(26,14,15,21) -65.5015 estimate D2E/DX2 ! ! D75 D(26,14,15,22) 52.1457 estimate D2E/DX2 ! ! D76 D(13,14,23,1) 49.9882 estimate D2E/DX2 ! ! D77 D(13,14,23,24) -70.094 estimate D2E/DX2 ! ! D78 D(13,14,23,25) 177.5063 estimate D2E/DX2 ! ! D79 D(15,14,23,1) -67.8497 estimate D2E/DX2 ! ! D80 D(15,14,23,24) 172.0681 estimate D2E/DX2 ! ! D81 D(15,14,23,25) 59.6684 estimate D2E/DX2 ! ! D82 D(26,14,23,1) 166.3871 estimate D2E/DX2 ! ! D83 D(26,14,23,24) 46.3049 estimate D2E/DX2 ! ! D84 D(26,14,23,25) -66.0948 estimate D2E/DX2 ! ! D85 D(14,15,16,17) -43.4577 estimate D2E/DX2 ! ! D86 D(14,15,16,20) -165.55 estimate D2E/DX2 ! ! D87 D(21,15,16,17) -166.4103 estimate D2E/DX2 ! ! D88 D(21,15,16,20) 71.4974 estimate D2E/DX2 ! ! D89 D(22,15,16,17) 77.1708 estimate D2E/DX2 ! ! D90 D(22,15,16,20) -44.9215 estimate D2E/DX2 ! ! D91 D(15,16,17,1) 60.6759 estimate D2E/DX2 ! ! D92 D(15,16,17,18) -66.4116 estimate D2E/DX2 ! ! D93 D(15,16,17,19) -174.2466 estimate D2E/DX2 ! ! D94 D(20,16,17,1) -177.3917 estimate D2E/DX2 ! ! D95 D(20,16,17,18) 55.5209 estimate D2E/DX2 ! ! D96 D(20,16,17,19) -52.3141 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 6 0 0.000000 0.000000 1.562565 3 6 0 1.085074 0.000000 2.358580 4 6 0 0.944170 -0.054463 3.696130 5 6 0 -0.287508 -0.102062 4.252159 6 7 0 -0.416534 -0.140835 5.513945 7 6 0 0.610256 -0.016235 6.242946 8 6 0 1.832842 0.023869 5.692396 9 7 0 1.973830 -0.067366 4.438177 10 1 0 2.741205 0.134973 6.309374 11 1 0 0.464711 0.061033 7.334453 12 6 0 -1.377756 -0.074235 3.465304 13 6 0 -1.210034 -0.025262 2.138576 14 6 0 -2.262812 0.126391 1.090683 15 6 0 -2.724001 -1.181345 0.443332 16 7 0 -1.634624 -1.933349 -0.144503 17 6 0 -0.699914 -1.109819 -0.897777 18 1 0 -1.211179 -0.691753 -1.797098 19 1 0 0.032850 -1.802574 -1.391333 20 1 0 -2.019862 -2.652703 -0.757204 21 1 0 -3.244146 -1.822743 1.192991 22 1 0 -3.459308 -0.947390 -0.362090 23 6 0 -1.320164 0.851220 0.119310 24 1 0 -1.067319 1.879505 0.484531 25 1 0 -1.824289 1.082622 -0.848749 26 1 0 -3.113543 0.769905 1.422093 27 1 0 -2.396596 -0.065786 3.889032 28 1 0 2.089452 0.029285 1.901209 29 1 0 0.489368 -0.935723 0.353239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562565 0.000000 3 C 2.596206 1.345743 0.000000 4 C 3.815207 2.333779 1.346054 0.000000 5 C 4.263089 2.706841 2.340948 1.352208 0.000000 6 N 5.531449 3.975769 3.497283 2.272318 1.268959 7 C 6.272723 4.720025 3.913312 2.568896 2.185539 8 C 5.980239 4.518339 3.416732 2.186539 2.566326 9 N 4.857773 3.488507 2.262553 1.269251 2.269241 10 H 6.880452 5.483121 4.285995 3.177147 3.668981 11 H 7.349414 5.790887 5.014767 3.671596 3.176944 12 C 3.729887 2.350348 2.701089 2.333455 1.344825 13 C 2.457301 1.340376 2.305767 2.658463 2.307419 14 C 2.515131 2.314944 3.582161 4.135916 3.734829 15 C 3.002050 3.173081 4.424117 5.030511 4.648496 16 N 2.535885 3.053509 4.171333 4.993081 4.949643 17 C 1.589837 2.788345 3.875790 4.992072 5.263791 18 H 2.274871 3.637693 4.798016 5.935253 6.147716 19 H 2.277314 3.460616 4.291654 5.456068 5.902827 20 H 3.419069 4.061774 5.136689 5.947144 5.882222 21 H 3.907698 3.739447 4.839746 5.189848 4.589222 22 H 3.604923 4.070461 5.380613 6.054510 5.662701 23 C 1.575323 2.133165 3.394713 4.329101 4.365268 24 H 2.215058 2.415340 3.417221 4.254491 4.327786 25 H 2.284836 3.211626 4.463566 5.441807 5.457512 26 H 3.508454 3.210395 4.370143 4.723967 4.093418 27 H 4.568651 3.340725 3.803766 3.346350 2.140427 28 H 2.825113 2.116919 1.104002 2.130828 3.345767 29 H 1.113480 1.605469 2.291688 3.486888 4.062032 6 7 8 9 10 6 N 0.000000 7 C 1.265411 0.000000 8 C 2.262447 1.341428 0.000000 9 N 2.622311 2.262551 1.265412 0.000000 10 H 3.268041 2.137339 1.103689 2.032531 0.000000 11 H 2.032632 1.103876 2.137642 3.268386 2.497736 12 C 2.263915 3.416262 3.908644 3.489936 5.009824 13 C 3.469310 4.489921 4.678797 3.927712 5.747479 14 C 4.800563 5.900905 6.161222 5.402998 7.230145 15 C 5.667291 6.790455 7.054788 6.266526 8.124753 16 N 6.059281 7.036641 7.065650 6.124033 8.067116 17 C 6.490718 7.341826 7.150559 6.058714 8.082935 18 H 7.374708 8.271412 8.116077 7.029423 9.056473 19 H 7.116613 7.861718 7.533597 6.384475 8.389884 20 H 6.943159 7.929098 7.975256 7.044539 8.965234 21 H 5.430917 6.604691 7.030678 6.390607 8.113844 22 H 6.666092 7.813763 8.099815 7.303149 9.172039 23 C 5.559030 6.479037 6.456412 5.508794 7.438052 24 H 5.458965 6.290265 6.243091 5.354457 7.174750 25 H 6.630422 7.578036 7.568497 6.610580 8.542862 26 H 4.984632 6.142094 6.577141 5.973202 7.652890 27 H 2.562541 3.818969 4.598729 4.404791 5.682900 28 H 4.400088 4.587022 3.799866 2.541440 4.457339 29 H 5.299565 5.962275 5.588590 4.432199 6.456988 11 12 13 14 15 11 H 0.000000 12 C 4.287574 0.000000 13 C 5.459794 1.338184 0.000000 14 C 6.813833 2.542126 1.493125 0.000000 15 C 7.694085 3.488608 2.549996 1.530337 0.000000 16 N 8.019947 4.068537 3.005582 2.482505 1.448379 17 C 8.396241 4.535238 3.264342 2.815109 2.429119 18 H 9.314533 5.301127 3.991709 3.180341 2.747336 19 H 8.933021 5.344519 4.142928 3.892476 3.369295 20 H 8.888891 4.989025 3.993095 3.346203 2.025338 21 H 7.417668 3.421126 2.874488 2.184630 1.115316 22 H 8.697793 4.443445 3.487532 2.166831 1.115399 23 C 7.474521 3.472098 2.204039 1.535424 2.491399 24 H 7.250889 3.577497 2.526732 2.206815 3.480675 25 H 8.558502 4.488738 3.244816 2.206372 2.757626 26 H 6.947115 2.810737 2.183801 1.116998 2.217452 27 H 4.480411 1.103473 2.115105 2.808129 3.636553 28 H 5.671062 3.805081 3.308463 4.428158 5.173042 29 H 7.052055 3.730049 2.627610 3.040790 3.224002 16 17 18 19 20 16 N 0.000000 17 C 1.455784 0.000000 18 H 2.109961 1.115773 0.000000 19 H 2.086182 1.122697 1.716443 0.000000 20 H 1.020432 2.035317 2.362345 2.310512 0.000000 21 H 2.095634 3.369375 3.788498 4.173468 2.447645 22 H 2.085408 2.815599 2.679306 3.739765 2.266321 23 C 2.814659 2.294526 2.462775 3.339956 3.679039 24 H 3.905813 3.313884 3.440624 4.276324 4.794805 25 H 3.102904 2.464432 2.103254 3.473862 3.741562 26 H 3.456733 3.839370 4.014800 4.942954 4.202346 27 H 4.509745 5.184813 5.842013 6.066374 5.331189 28 H 4.680343 4.112474 5.009145 4.292569 5.580921 29 H 2.398822 1.734861 2.752332 2.000842 3.236872 21 22 23 24 25 21 H 0.000000 22 H 1.797446 0.000000 23 C 3.464762 2.835962 0.000000 24 H 4.352831 3.798646 1.120129 0.000000 25 H 3.824375 2.651617 1.115718 1.727907 0.000000 26 H 2.606025 2.500392 2.218122 2.509436 2.629960 27 H 3.327744 4.469745 4.026216 4.140261 4.908457 28 H 5.690242 6.071668 3.933983 3.923710 4.897873 29 H 3.928246 4.012963 2.553878 3.219631 3.297196 26 27 28 29 26 H 0.000000 27 H 2.701515 0.000000 28 H 5.277237 4.907658 0.000000 29 H 4.127055 4.646226 2.426462 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 1.958751 -1.380479 0.436045 2 6 0 0.547011 -0.725068 0.298065 3 6 0 -0.619984 -1.375213 0.135400 4 6 0 -1.763970 -0.684197 -0.024767 5 6 0 -1.752497 0.667935 -0.016252 6 7 0 -2.834751 1.315765 -0.155169 7 6 0 -3.931574 0.685325 -0.183295 8 6 0 -3.943376 -0.655959 -0.198958 9 7 0 -2.857842 -1.306203 -0.190755 10 1 0 -4.888550 -1.225442 -0.220504 11 1 0 -4.866603 1.272018 -0.190605 12 6 0 -0.594865 1.325488 0.173661 13 6 0 0.528911 0.614912 0.325141 14 6 0 1.892584 1.123982 0.657806 15 6 0 2.819205 1.323621 -0.543631 16 7 0 2.987782 0.119558 -1.330788 17 6 0 3.187233 -1.077396 -0.526533 18 1 0 4.162341 -1.007876 0.011315 19 1 0 3.410946 -1.920907 -1.232854 20 1 0 3.783625 0.241040 -1.957811 21 1 0 2.430840 2.135727 -1.202103 22 1 0 3.823259 1.643155 -0.177723 23 6 0 2.297233 -0.167657 1.382689 24 1 0 1.743851 -0.285381 2.349435 25 1 0 3.353112 -0.125889 1.740744 26 1 0 1.869752 2.008456 1.339619 27 1 0 -0.558191 2.426840 0.231364 28 1 0 -0.624662 -2.479089 0.119348 29 1 0 1.545989 -1.638243 -0.565465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5951463 0.3609004 0.3264382 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 1084.3968177524 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. 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) = -667.159944911 A.U. after 16 cycles NFock= 16 Conv=0.81D-08 -V/T= 2.0059 ********************************************************************** 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 -- -14.32521 -14.32453 -14.32392 -10.23380 -10.22081 Alpha occ. eigenvalues -- -10.22057 -10.21600 -10.21513 -10.21143 -10.20670 Alpha occ. eigenvalues -- -10.20542 -10.20310 -10.18681 -10.18219 -10.17948 Alpha occ. eigenvalues -- -10.16442 -1.02598 -0.93839 -0.93533 -0.89672 Alpha occ. eigenvalues -- -0.83574 -0.79418 -0.75883 -0.75190 -0.68045 Alpha occ. eigenvalues -- -0.67141 -0.65225 -0.62497 -0.61735 -0.58058 Alpha occ. eigenvalues -- -0.54725 -0.53294 -0.51547 -0.50859 -0.47340 Alpha occ. eigenvalues -- -0.46200 -0.45684 -0.45329 -0.44032 -0.43506 Alpha occ. eigenvalues -- -0.42392 -0.42073 -0.40617 -0.38486 -0.37687 Alpha occ. eigenvalues -- -0.35605 -0.35214 -0.34513 -0.33795 -0.31620 Alpha occ. eigenvalues -- -0.29330 -0.26311 -0.24348 -0.23115 -0.22709 Alpha occ. eigenvalues -- -0.17651 Alpha virt. eigenvalues -- -0.06102 -0.03798 0.01182 0.02644 0.07014 Alpha virt. eigenvalues -- 0.10397 0.11389 0.11931 0.12113 0.13053 Alpha virt. eigenvalues -- 0.14235 0.14857 0.15275 0.15403 0.17009 Alpha virt. eigenvalues -- 0.17294 0.18115 0.20986 0.22086 0.22313 Alpha virt. eigenvalues -- 0.22946 0.23724 0.24624 0.25766 0.27343 Alpha virt. eigenvalues -- 0.29515 0.31240 0.33112 0.33927 0.36361 Alpha virt. eigenvalues -- 0.37897 0.39894 0.41339 0.42254 0.49154 Alpha virt. eigenvalues -- 0.49909 0.50656 0.51988 0.52514 0.52797 Alpha virt. eigenvalues -- 0.54379 0.55406 0.55810 0.57152 0.57557 Alpha virt. eigenvalues -- 0.58622 0.59160 0.59367 0.60717 0.61619 Alpha virt. eigenvalues -- 0.63056 0.63805 0.64374 0.64768 0.66109 Alpha virt. eigenvalues -- 0.66566 0.67418 0.68980 0.69980 0.71729 Alpha virt. eigenvalues -- 0.72665 0.74083 0.75133 0.76046 0.78225 Alpha virt. eigenvalues -- 0.78631 0.80733 0.81403 0.82016 0.82205 Alpha virt. eigenvalues -- 0.83237 0.84461 0.84698 0.85118 0.85430 Alpha virt. eigenvalues -- 0.86694 0.87328 0.88063 0.88543 0.89692 Alpha virt. eigenvalues -- 0.91121 0.91744 0.92804 0.92967 0.94215 Alpha virt. eigenvalues -- 0.94925 0.97271 0.98279 0.99061 1.00597 Alpha virt. eigenvalues -- 1.04057 1.07091 1.07597 1.10063 1.14491 Alpha virt. eigenvalues -- 1.16550 1.17554 1.19508 1.21128 1.23651 Alpha virt. eigenvalues -- 1.26495 1.28214 1.29280 1.30282 1.35814 Alpha virt. eigenvalues -- 1.36221 1.38786 1.40451 1.41867 1.42184 Alpha virt. eigenvalues -- 1.48391 1.48601 1.50084 1.50544 1.52023 Alpha virt. eigenvalues -- 1.52976 1.57896 1.59255 1.60768 1.62085 Alpha virt. eigenvalues -- 1.64886 1.69290 1.72172 1.73741 1.76834 Alpha virt. eigenvalues -- 1.78437 1.82015 1.82186 1.83482 1.86348 Alpha virt. eigenvalues -- 1.87516 1.88612 1.89580 1.90424 1.91656 Alpha virt. eigenvalues -- 1.92528 1.95269 1.96158 2.00122 2.03039 Alpha virt. eigenvalues -- 2.03501 2.04005 2.05260 2.09295 2.10833 Alpha virt. eigenvalues -- 2.12459 2.13425 2.16064 2.16791 2.18371 Alpha virt. eigenvalues -- 2.20206 2.23529 2.24813 2.26344 2.26497 Alpha virt. eigenvalues -- 2.28839 2.31377 2.34667 2.35474 2.36506 Alpha virt. eigenvalues -- 2.37687 2.39830 2.40406 2.42069 2.43314 Alpha virt. eigenvalues -- 2.43545 2.44730 2.47540 2.50700 2.54234 Alpha virt. eigenvalues -- 2.54560 2.55454 2.61327 2.64745 2.67118 Alpha virt. eigenvalues -- 2.69254 2.71913 2.72683 2.74961 2.77606 Alpha virt. eigenvalues -- 2.80459 2.81586 2.84043 2.86798 2.88780 Alpha virt. eigenvalues -- 2.92372 2.94013 3.01442 3.03672 3.12718 Alpha virt. eigenvalues -- 3.15332 3.22006 3.64377 3.72120 3.94575 Alpha virt. eigenvalues -- 4.03764 4.11849 4.14447 4.21835 4.24257 Alpha virt. eigenvalues -- 4.29430 4.29673 4.36864 4.42177 4.47217 Alpha virt. eigenvalues -- 4.53275 4.59934 4.70709 4.72727 4.92122 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.465513 0.274302 -0.065312 0.004173 -0.000336 0.000002 2 C 0.274302 5.161879 0.472131 -0.000042 -0.053126 0.000284 3 C -0.065312 0.472131 5.379375 0.370011 -0.045212 0.016072 4 C 0.004173 -0.000042 0.370011 4.757599 0.391261 -0.083460 5 C -0.000336 -0.053126 -0.045212 0.391261 4.789477 0.429755 6 N 0.000002 0.000284 0.016072 -0.083460 0.429755 6.788207 7 C 0.000000 0.000063 0.002154 -0.029373 -0.079215 0.544731 8 C 0.000001 -0.000337 0.006636 -0.078746 -0.029827 -0.050959 9 N -0.000093 0.006451 -0.097234 0.442141 -0.083812 -0.058058 10 H 0.000000 0.000001 -0.000403 0.003190 0.001196 0.004860 11 H 0.000000 -0.000002 0.000078 0.001177 0.003242 -0.054546 12 C 0.014663 -0.007762 -0.089784 -0.054239 0.344081 -0.091074 13 C -0.115664 0.434007 -0.020826 -0.043851 0.025615 0.005331 14 C -0.066171 -0.105767 0.016809 0.000186 0.009094 -0.000230 15 C -0.018486 -0.010428 -0.000214 0.000047 -0.000220 0.000001 16 N -0.092663 0.009780 0.000748 -0.000001 0.000014 0.000000 17 C 0.328476 -0.059486 0.000977 -0.000137 -0.000012 0.000000 18 H -0.027793 0.002690 -0.000130 0.000001 0.000000 0.000000 19 H -0.028796 0.001397 0.000205 0.000001 0.000000 0.000000 20 H 0.008296 -0.000181 -0.000035 0.000000 -0.000001 0.000000 21 H -0.000315 -0.000934 -0.000007 0.000000 -0.000036 0.000000 22 H -0.001950 0.000614 0.000016 -0.000001 0.000005 0.000000 23 C 0.338948 -0.072257 0.004059 -0.000107 -0.000343 0.000005 24 H -0.029148 -0.006845 -0.000789 -0.000073 -0.000169 -0.000001 25 H -0.028719 0.009200 -0.000147 0.000003 0.000002 0.000000 26 H 0.006253 0.007540 -0.000347 0.000026 0.000082 0.000000 27 H -0.000230 0.005616 0.000202 0.006915 -0.030889 0.001465 28 H 0.004114 -0.050980 0.318389 -0.025762 0.008364 -0.000192 29 H 0.266678 -0.010448 -0.004581 0.001290 0.000143 0.000002 7 8 9 10 11 12 1 C 0.000000 0.000001 -0.000093 0.000000 0.000000 0.014663 2 C 0.000063 -0.000337 0.006451 0.000001 -0.000002 -0.007762 3 C 0.002154 0.006636 -0.097234 -0.000403 0.000078 -0.089784 4 C -0.029373 -0.078746 0.442141 0.003190 0.001177 -0.054239 5 C -0.079215 -0.029827 -0.083812 0.001196 0.003242 0.344081 6 N 0.544731 -0.050959 -0.058058 0.004860 -0.054546 -0.091074 7 C 4.835509 0.459134 -0.051189 -0.067333 0.362903 0.006070 8 C 0.459134 4.833891 0.544995 0.363275 -0.066901 0.002096 9 N -0.051189 0.544995 6.778817 -0.054419 0.004893 0.017605 10 H -0.067333 0.363275 -0.054419 0.613649 0.002354 0.000083 11 H 0.362903 -0.066901 0.004893 0.002354 0.614128 -0.000378 12 C 0.006070 0.002096 0.017605 0.000083 -0.000378 5.396536 13 C -0.000248 0.000151 -0.000426 -0.000004 -0.000004 0.465659 14 C 0.000001 0.000001 -0.000003 0.000000 0.000000 -0.074528 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.001317 16 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000670 17 C 0.000000 0.000000 0.000001 0.000000 0.000000 0.000296 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000008 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000007 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000042 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.001743 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000111 23 C 0.000000 0.000000 0.000002 0.000000 0.000000 0.004056 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.001701 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000122 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.001469 27 H 0.000311 0.000027 -0.000214 -0.000002 -0.000063 0.333622 28 H 0.000035 0.000350 0.000455 -0.000072 -0.000002 -0.000141 29 H 0.000000 0.000000 -0.000059 0.000000 0.000000 -0.001582 13 14 15 16 17 18 1 C -0.115664 -0.066171 -0.018486 -0.092663 0.328476 -0.027793 2 C 0.434007 -0.105767 -0.010428 0.009780 -0.059486 0.002690 3 C -0.020826 0.016809 -0.000214 0.000748 0.000977 -0.000130 4 C -0.043851 0.000186 0.000047 -0.000001 -0.000137 0.000001 5 C 0.025615 0.009094 -0.000220 0.000014 -0.000012 0.000000 6 N 0.005331 -0.000230 0.000001 0.000000 0.000000 0.000000 7 C -0.000248 0.000001 0.000000 0.000000 0.000000 0.000000 8 C 0.000151 0.000001 0.000000 0.000000 0.000000 0.000000 9 N -0.000426 -0.000003 0.000000 0.000000 0.000001 0.000000 10 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.465659 -0.074528 -0.001317 -0.000670 0.000296 0.000008 13 C 4.874793 0.317194 -0.028945 0.001092 -0.008086 0.001527 14 C 0.317194 5.270072 0.356985 -0.035652 -0.019905 -0.002301 15 C -0.028945 0.356985 4.927455 0.323524 -0.061035 -0.001010 16 N 0.001092 -0.035652 0.323524 6.996645 0.238842 -0.056432 17 C -0.008086 -0.019905 -0.061035 0.238842 5.181482 0.366634 18 H 0.001527 -0.002301 -0.001010 -0.056432 0.366634 0.640404 19 H -0.000418 0.000308 0.005295 -0.045585 0.377148 -0.057624 20 H -0.000049 0.005010 -0.039656 0.292690 -0.025280 -0.001748 21 H -0.007674 -0.026041 0.370196 -0.042892 0.004881 -0.000401 22 H 0.006535 -0.039309 0.360140 -0.062322 -0.001598 0.009228 23 C -0.087004 0.357056 -0.047404 -0.002794 -0.060698 -0.028161 24 H -0.002774 -0.051721 0.004751 -0.000375 0.006948 0.000907 25 H 0.008790 -0.044746 -0.001814 -0.001786 -0.012152 0.008496 26 H -0.037138 0.351666 -0.036089 0.003169 0.000490 -0.000198 27 H -0.042288 -0.009618 0.000512 -0.000002 -0.000001 0.000000 28 H 0.008712 -0.000200 0.000001 0.000048 -0.000277 -0.000005 29 H 0.016681 0.003399 0.002559 0.013919 -0.037026 0.003842 19 20 21 22 23 24 1 C -0.028796 0.008296 -0.000315 -0.001950 0.338948 -0.029148 2 C 0.001397 -0.000181 -0.000934 0.000614 -0.072257 -0.006845 3 C 0.000205 -0.000035 -0.000007 0.000016 0.004059 -0.000789 4 C 0.000001 0.000000 0.000000 -0.000001 -0.000107 -0.000073 5 C 0.000000 -0.000001 -0.000036 0.000005 -0.000343 -0.000169 6 N 0.000000 0.000000 0.000000 0.000000 0.000005 -0.000001 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 N 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000007 0.000042 0.001743 -0.000111 0.004056 0.001701 13 C -0.000418 -0.000049 -0.007674 0.006535 -0.087004 -0.002774 14 C 0.000308 0.005010 -0.026041 -0.039309 0.357056 -0.051721 15 C 0.005295 -0.039656 0.370196 0.360140 -0.047404 0.004751 16 N -0.045585 0.292690 -0.042892 -0.062322 -0.002794 -0.000375 17 C 0.377148 -0.025280 0.004881 -0.001598 -0.060698 0.006948 18 H -0.057624 -0.001748 -0.000401 0.009228 -0.028161 0.000907 19 H 0.613367 -0.003470 -0.000150 -0.000469 0.005749 -0.000228 20 H -0.003470 0.479633 -0.002112 -0.007118 -0.000117 0.000047 21 H -0.000150 -0.002112 0.600076 -0.046952 0.005660 -0.000159 22 H -0.000469 -0.007118 -0.046952 0.679065 -0.009841 -0.000056 23 C 0.005749 -0.000117 0.005660 -0.009841 5.272093 0.353365 24 H -0.000228 0.000047 -0.000159 -0.000056 0.353365 0.601644 25 H 0.000499 -0.000246 -0.000135 0.004378 0.345212 -0.037334 26 H 0.000019 -0.000093 -0.000944 -0.003553 -0.026932 -0.002357 27 H 0.000000 0.000000 0.000480 -0.000045 0.000178 -0.000004 28 H -0.000042 -0.000002 0.000001 0.000000 0.000740 -0.000161 29 H -0.017155 -0.001007 0.000078 0.000102 -0.023633 0.000395 25 26 27 28 29 1 C -0.028719 0.006253 -0.000230 0.004114 0.266678 2 C 0.009200 0.007540 0.005616 -0.050980 -0.010448 3 C -0.000147 -0.000347 0.000202 0.318389 -0.004581 4 C 0.000003 0.000026 0.006915 -0.025762 0.001290 5 C 0.000002 0.000082 -0.030889 0.008364 0.000143 6 N 0.000000 0.000000 0.001465 -0.000192 0.000002 7 C 0.000000 0.000000 0.000311 0.000035 0.000000 8 C 0.000000 0.000000 0.000027 0.000350 0.000000 9 N 0.000000 0.000000 -0.000214 0.000455 -0.000059 10 H 0.000000 0.000000 -0.000002 -0.000072 0.000000 11 H 0.000000 0.000000 -0.000063 -0.000002 0.000000 12 C -0.000122 -0.001469 0.333622 -0.000141 -0.001582 13 C 0.008790 -0.037138 -0.042288 0.008712 0.016681 14 C -0.044746 0.351666 -0.009618 -0.000200 0.003399 15 C -0.001814 -0.036089 0.000512 0.000001 0.002559 16 N -0.001786 0.003169 -0.000002 0.000048 0.013919 17 C -0.012152 0.000490 -0.000001 -0.000277 -0.037026 18 H 0.008496 -0.000198 0.000000 -0.000005 0.003842 19 H 0.000499 0.000019 0.000000 -0.000042 -0.017155 20 H -0.000246 -0.000093 0.000000 -0.000002 -0.001007 21 H -0.000135 -0.000944 0.000480 0.000001 0.000078 22 H 0.004378 -0.003553 -0.000045 0.000000 0.000102 23 C 0.345212 -0.026932 0.000178 0.000740 -0.023633 24 H -0.037334 -0.002357 -0.000004 -0.000161 0.000395 25 H 0.610954 0.000402 -0.000002 -0.000004 0.000553 26 H 0.000402 0.594149 0.002845 0.000002 -0.000346 27 H -0.000002 0.002845 0.598192 0.000037 0.000007 28 H -0.000004 0.000002 0.000037 0.587820 0.004696 29 H 0.000553 -0.000346 0.000007 0.004696 0.459011 Mulliken charges: 1 1 C -0.235741 2 C -0.007359 3 C -0.262838 4 C 0.337769 5 C 0.320869 6 N -0.452194 7 C 0.016444 8 C 0.016214 9 N -0.449853 10 H 0.133625 11 H 0.133122 12 C -0.265095 13 C 0.229313 14 C -0.211587 15 C -0.104848 16 N -0.539297 17 C -0.220480 18 H 0.142067 19 H 0.149944 20 H 0.295395 21 H 0.145636 22 H 0.113244 23 C -0.327833 24 H 0.162437 25 H 0.138719 26 H 0.142822 27 H 0.132951 28 H 0.144076 29 H 0.322479 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086737 2 C -0.007359 3 C -0.118762 4 C 0.337769 5 C 0.320869 6 N -0.452194 7 C 0.149566 8 C 0.149839 9 N -0.449853 12 C -0.132144 13 C 0.229313 14 C -0.068765 15 C 0.154032 16 N -0.243901 17 C 0.071530 23 C -0.026677 Electronic spatial extent (au): = 3442.7394 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8853 Y= 1.6743 Z= -0.4143 Tot= 2.5553 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.1816 YY= -98.2111 ZZ= -92.6512 XY= 4.0175 XZ= -3.7247 YZ= 3.5530 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.4997 YY= -8.5298 ZZ= -2.9699 XY= 4.0175 XZ= -3.7247 YZ= 3.5530 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.0234 YYY= 15.8041 ZZZ= -2.9026 XYY= 9.3766 XXY= 8.5044 XXZ= -18.5453 XZZ= 5.4224 YZZ= 3.5861 YYZ= -7.8716 XYZ= 6.8330 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3123.3557 YYYY= -777.6893 ZZZZ= -329.4726 XXXY= 13.4483 XXXZ= -78.7039 YYYX= 32.9302 YYYZ= 20.1474 ZZZX= -18.6046 ZZZY= 2.9743 XXYY= -773.7167 XXZZ= -630.8298 YYZZ= -182.0299 XXYZ= 11.5956 YYXZ= -25.9184 ZZXY= 8.4897 N-N= 1.084396817752D+03 E-N=-3.717483542878D+03 KE= 6.632468074053D+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 -0.019378966 0.017597818 -0.016364897 2 6 0.032565637 -0.035564493 -0.015756102 3 6 0.053646150 -0.002418427 -0.076866089 4 6 -0.010191924 0.000612124 -0.026044846 5 6 -0.014748407 -0.002533590 -0.020227356 6 7 -0.075800725 -0.002288115 0.074138034 7 6 -0.008958198 0.004394502 0.081767778 8 6 0.066891112 0.004877045 0.047110379 9 7 0.106377298 0.005918798 -0.008040952 10 1 -0.005760415 -0.003619596 -0.002739782 11 1 0.002057161 -0.002971171 -0.006309470 12 6 -0.077631587 -0.001256743 -0.013876024 13 6 -0.078707987 -0.006215700 0.011093125 14 6 0.005781944 0.009565868 -0.001996431 15 6 -0.025324963 -0.005550773 -0.001822187 16 7 0.009369152 -0.012769071 0.004818291 17 6 -0.012965216 -0.047138644 -0.016477692 18 1 0.009136240 0.016071605 0.010353685 19 1 -0.003581034 0.007287016 0.013841254 20 1 0.000566790 -0.002254046 0.003793254 21 1 0.004329072 0.006210704 -0.007143757 22 1 -0.002105369 0.005015477 0.008806272 23 6 -0.009534550 0.066357487 -0.038091485 24 1 -0.003533834 -0.013712526 0.002602822 25 1 0.010845809 -0.009975379 0.002883899 26 1 0.007599122 -0.010522338 -0.006345529 27 1 0.011781084 -0.001575304 0.000831515 28 1 -0.007815698 -0.001701713 0.007745186 29 1 0.035092300 0.018159186 -0.011682895 ------------------------------------------------------------------- Cartesian Forces: Max 0.106377298 RMS 0.029520519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.115859329 RMS 0.021756890 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 --- 0.00834 0.00917 0.01036 0.01485 0.01740 Eigenvalues --- 0.02074 0.02179 0.02572 0.02805 0.02828 Eigenvalues --- 0.02853 0.02866 0.02912 0.02925 0.03014 Eigenvalues --- 0.03119 0.03206 0.03475 0.03502 0.03848 Eigenvalues --- 0.04046 0.04462 0.04979 0.05201 0.05603 Eigenvalues --- 0.05836 0.07125 0.07686 0.07882 0.08068 Eigenvalues --- 0.08972 0.09471 0.09728 0.09900 0.10980 Eigenvalues --- 0.11825 0.12429 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16708 0.18841 0.22320 0.22914 Eigenvalues --- 0.23237 0.23888 0.24067 0.24391 0.24913 Eigenvalues --- 0.24953 0.25278 0.26379 0.28476 0.31265 Eigenvalues --- 0.31292 0.31551 0.31870 0.31996 0.32002 Eigenvalues --- 0.32035 0.32044 0.32234 0.33243 0.33257 Eigenvalues --- 0.33277 0.33301 0.34729 0.36726 0.44269 Eigenvalues --- 0.44563 0.49984 0.50696 0.54862 0.55906 Eigenvalues --- 0.56045 0.57029 0.68987 0.73941 0.77138 Eigenvalues --- 0.77279 RFO step: Lambda=-1.35261210D-01 EMin= 8.34319755D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.04764771 RMS(Int)= 0.00062033 Iteration 2 RMS(Cart)= 0.00084404 RMS(Int)= 0.00022653 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00022653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95282 0.02356 0.00000 0.04729 0.04745 3.00027 R2 3.00436 0.01745 0.00000 0.03391 0.03400 3.03836 R3 2.97693 0.01711 0.00000 0.02192 0.02129 2.99822 R4 2.10417 -0.00355 0.00000 -0.00531 -0.00531 2.09886 R5 2.54309 0.04106 0.00000 0.03924 0.03916 2.58225 R6 2.53294 0.07387 0.00000 0.07535 0.07551 2.60845 R7 2.54367 0.08174 0.00000 0.08174 0.08181 2.62548 R8 2.08626 -0.01036 0.00000 -0.01516 -0.01516 2.07110 R9 2.55530 0.09399 0.00000 0.09939 0.09965 2.65495 R10 2.39854 0.11546 0.00000 0.08869 0.08874 2.48727 R11 2.39798 0.11586 0.00000 0.08894 0.08900 2.48698 R12 2.54135 0.08577 0.00000 0.08549 0.08556 2.62691 R13 2.39128 0.08013 0.00000 0.05913 0.05907 2.45035 R14 2.53493 0.08285 0.00000 0.07810 0.07799 2.61292 R15 2.08602 -0.00672 0.00000 -0.00983 -0.00983 2.07619 R16 2.39128 0.07900 0.00000 0.05824 0.05818 2.44946 R17 2.08567 -0.00664 0.00000 -0.00970 -0.00970 2.07597 R18 2.52880 0.04457 0.00000 0.04173 0.04165 2.57045 R19 2.08526 -0.01057 0.00000 -0.01545 -0.01545 2.06981 R20 2.82160 0.01449 0.00000 0.02215 0.02226 2.84386 R21 2.89192 0.00572 0.00000 0.00728 0.00721 2.89913 R22 2.90153 0.03018 0.00000 0.04065 0.04057 2.94210 R23 2.11082 -0.01373 0.00000 -0.02070 -0.02070 2.09012 R24 2.73704 0.01512 0.00000 0.01914 0.01922 2.75626 R25 2.10764 -0.01039 0.00000 -0.01561 -0.01561 2.09203 R26 2.10780 -0.00392 0.00000 -0.00588 -0.00588 2.10191 R27 2.75103 0.00770 0.00000 0.00972 0.00978 2.76081 R28 1.92834 -0.00090 0.00000 -0.00107 -0.00107 1.92727 R29 2.10851 -0.00650 0.00000 -0.00978 -0.00978 2.09873 R30 2.12159 -0.01292 0.00000 -0.01973 -0.01973 2.10186 R31 2.11674 -0.01253 0.00000 -0.01903 -0.01903 2.09771 R32 2.10840 -0.00947 0.00000 -0.01424 -0.01424 2.09416 A1 2.17086 -0.01505 0.00000 -0.04832 -0.04879 2.12207 A2 1.49499 0.01272 0.00000 0.02800 0.02838 1.52336 A3 1.24798 -0.00439 0.00000 -0.00465 -0.00351 1.24447 A4 1.62185 -0.00377 0.00000 -0.00123 -0.00057 1.62129 A5 1.35513 0.00215 0.00000 0.00716 0.00772 1.36284 A6 2.49537 0.01766 0.00000 0.06503 0.06504 2.56041 A7 2.20372 -0.00813 0.00000 -0.01330 -0.01312 2.19060 A8 2.01500 -0.00838 0.00000 -0.00942 -0.00963 2.00537 A9 2.06429 0.01661 0.00000 0.02311 0.02294 2.08722 A10 2.09829 -0.00501 0.00000 -0.00832 -0.00834 2.08994 A11 2.08115 0.00650 0.00000 0.01344 0.01344 2.09460 A12 2.10363 -0.00147 0.00000 -0.00504 -0.00504 2.09859 A13 2.10061 -0.00593 0.00000 -0.00658 -0.00646 2.09416 A14 2.09028 0.00887 0.00000 0.00838 0.00820 2.09848 A15 2.09228 -0.00294 0.00000 -0.00180 -0.00175 2.09053 A16 2.09736 -0.00501 0.00000 -0.00549 -0.00544 2.09193 A17 2.09107 -0.00572 0.00000 -0.00601 -0.00588 2.08519 A18 2.09439 0.01072 0.00000 0.01152 0.01133 2.10572 A19 2.07982 -0.00270 0.00000 -0.00293 -0.00291 2.07691 A20 2.10139 0.00737 0.00000 0.00894 0.00879 2.11018 A21 2.05958 -0.00262 0.00000 -0.00200 -0.00193 2.05764 A22 2.12222 -0.00474 0.00000 -0.00692 -0.00685 2.11537 A23 2.10155 0.00710 0.00000 0.00833 0.00817 2.10971 A24 2.12197 -0.00447 0.00000 -0.00630 -0.00622 2.11575 A25 2.05967 -0.00263 0.00000 -0.00203 -0.00195 2.05771 A26 2.08099 -0.00301 0.00000 -0.00378 -0.00379 2.07719 A27 2.07058 0.00086 0.00000 0.00340 0.00339 2.07397 A28 2.12234 -0.00604 0.00000 -0.01471 -0.01470 2.10764 A29 2.08996 0.00516 0.00000 0.01123 0.01123 2.10119 A30 2.14111 -0.00082 0.00000 -0.00561 -0.00568 2.13543 A31 1.91029 -0.01258 0.00000 -0.02092 -0.02100 1.88929 A32 2.22831 0.01323 0.00000 0.02614 0.02629 2.25460 A33 2.00707 -0.00784 0.00000 -0.02289 -0.02383 1.98324 A34 1.62990 0.01683 0.00000 0.03864 0.03895 1.66885 A35 1.96849 -0.00105 0.00000 0.00406 0.00404 1.97253 A36 1.89738 0.00070 0.00000 0.01433 0.01475 1.91212 A37 1.96957 -0.00185 0.00000 -0.01288 -0.01284 1.95673 A38 1.96419 -0.00394 0.00000 -0.01254 -0.01295 1.95124 A39 1.97001 0.00492 0.00000 -0.00185 -0.00235 1.96766 A40 1.92586 -0.00259 0.00000 -0.00342 -0.00319 1.92267 A41 1.90168 -0.00578 0.00000 -0.01238 -0.01239 1.88930 A42 1.90179 -0.00088 0.00000 -0.00180 -0.00181 1.89998 A43 1.88774 0.00420 0.00000 0.02280 0.02312 1.91087 A44 1.87395 0.00005 0.00000 -0.00290 -0.00306 1.87089 A45 1.98146 -0.01141 0.00000 -0.02047 -0.02029 1.96116 A46 1.90261 -0.00019 0.00000 -0.00247 -0.00246 1.90015 A47 1.90763 0.00420 0.00000 0.00852 0.00850 1.91613 A48 1.96640 0.01256 0.00000 0.02105 0.02081 1.98721 A49 1.97721 -0.01689 0.00000 -0.04704 -0.04713 1.93008 A50 1.97322 -0.00818 0.00000 -0.01694 -0.01700 1.95622 A51 1.91220 0.00341 0.00000 0.01517 0.01556 1.92776 A52 1.87285 0.00006 0.00000 0.00625 0.00638 1.87923 A53 1.74765 0.00913 0.00000 0.02390 0.02326 1.77091 A54 1.88318 -0.00316 0.00000 -0.01737 -0.01767 1.86551 A55 1.90876 0.00224 0.00000 0.00668 0.00661 1.91537 A56 2.00977 -0.00521 0.00000 -0.01312 -0.01283 1.99694 A57 1.94515 -0.00021 0.00000 -0.00241 -0.00230 1.94285 A58 1.94919 0.00358 0.00000 0.01561 0.01545 1.96464 A59 1.76654 0.00321 0.00000 0.01257 0.01251 1.77906 D1 2.13345 -0.00223 0.00000 -0.00946 -0.00927 2.12418 D2 -0.98727 -0.00826 0.00000 -0.03214 -0.03160 -1.01886 D3 -2.56889 0.00292 0.00000 0.01152 0.01082 -2.55808 D4 0.59357 -0.00310 0.00000 -0.01116 -0.01151 0.58206 D5 1.08893 -0.01280 0.00000 -0.05311 -0.05310 1.03583 D6 -2.03179 -0.01883 0.00000 -0.07579 -0.07543 -2.10721 D7 0.26460 0.00711 0.00000 0.02189 0.02179 0.28639 D8 2.44769 0.00831 0.00000 0.02152 0.02120 2.46888 D9 -1.86259 0.00366 0.00000 0.01041 0.01054 -1.85205 D10 -1.24924 -0.00555 0.00000 -0.01061 -0.01050 -1.25974 D11 0.93385 -0.00435 0.00000 -0.01098 -0.01110 0.92275 D12 2.90675 -0.00900 0.00000 -0.02209 -0.02175 2.88500 D13 1.26090 0.01360 0.00000 0.05623 0.05605 1.31696 D14 -2.83920 0.01480 0.00000 0.05586 0.05546 -2.78374 D15 -0.86629 0.01014 0.00000 0.04475 0.04481 -0.82149 D16 -0.87343 0.00448 0.00000 0.02341 0.02354 -0.84989 D17 1.24517 0.00364 0.00000 0.01387 0.01392 1.25909 D18 -3.06358 0.00610 0.00000 0.02634 0.02635 -3.03723 D19 1.29560 -0.01026 0.00000 -0.02470 -0.02476 1.27084 D20 -2.86899 -0.01111 0.00000 -0.03424 -0.03437 -2.90336 D21 -0.89455 -0.00865 0.00000 -0.02177 -0.02195 -0.91650 D22 0.01704 -0.00264 0.00000 -0.01270 -0.01272 0.00432 D23 2.13564 -0.00348 0.00000 -0.02224 -0.02234 2.11330 D24 -2.17311 -0.00103 0.00000 -0.00977 -0.00991 -2.18302 D25 -3.09475 -0.00565 0.00000 -0.02318 -0.02307 -3.11782 D26 0.03040 -0.00462 0.00000 -0.01831 -0.01825 0.01215 D27 0.02544 0.00025 0.00000 -0.00028 -0.00015 0.02529 D28 -3.13259 0.00128 0.00000 0.00459 0.00466 -3.12793 D29 3.10122 0.00395 0.00000 0.01536 0.01523 3.11645 D30 -0.12361 0.00249 0.00000 0.01194 0.01207 -0.11155 D31 -0.02126 -0.00128 0.00000 -0.00498 -0.00524 -0.02650 D32 3.03709 -0.00274 0.00000 -0.00840 -0.00840 3.02868 D33 -0.00648 0.00077 0.00000 0.00403 0.00403 -0.00245 D34 3.12944 0.00061 0.00000 0.00280 0.00273 3.13217 D35 -3.13142 -0.00035 0.00000 -0.00107 -0.00097 -3.13240 D36 0.00450 -0.00051 0.00000 -0.00230 -0.00227 0.00223 D37 -3.13019 -0.00060 0.00000 -0.00313 -0.00319 -3.13338 D38 -0.01776 -0.00054 0.00000 -0.00228 -0.00235 -0.02011 D39 0.01708 -0.00048 0.00000 -0.00194 -0.00194 0.01515 D40 3.12951 -0.00041 0.00000 -0.00109 -0.00109 3.12842 D41 3.01235 0.00482 0.00000 0.01876 0.01877 3.03112 D42 -0.13489 0.00465 0.00000 0.01752 0.01746 -0.11743 D43 0.10728 -0.00387 0.00000 -0.01400 -0.01394 0.09334 D44 -3.00509 -0.00366 0.00000 -0.01455 -0.01450 -3.01959 D45 0.02205 -0.00035 0.00000 -0.00262 -0.00267 0.01938 D46 -3.09287 0.00050 0.00000 0.00059 0.00059 -3.09228 D47 3.13453 -0.00055 0.00000 -0.00206 -0.00211 3.13242 D48 0.01960 0.00030 0.00000 0.00115 0.00116 0.02076 D49 -0.11373 0.00309 0.00000 0.01345 0.01351 -0.10022 D50 3.02404 0.00404 0.00000 0.01691 0.01696 3.04100 D51 -0.00455 0.00027 0.00000 0.00123 0.00124 -0.00331 D52 3.13841 0.00096 0.00000 0.00356 0.00353 -3.14125 D53 3.14101 -0.00072 0.00000 -0.00238 -0.00234 3.13867 D54 0.00078 -0.00002 0.00000 -0.00005 -0.00004 0.00074 D55 0.12942 -0.00388 0.00000 -0.01649 -0.01653 0.11289 D56 -3.01350 -0.00455 0.00000 -0.01873 -0.01875 -3.03225 D57 -0.00251 0.00101 0.00000 0.00605 0.00622 0.00371 D58 -3.04489 0.00422 0.00000 0.01288 0.01294 -3.03195 D59 3.11292 0.00001 0.00000 0.00250 0.00256 3.11548 D60 0.07054 0.00322 0.00000 0.00933 0.00928 0.07982 D61 1.53060 0.00976 0.00000 0.02966 0.02917 1.55977 D62 -0.43233 0.00208 0.00000 -0.00113 -0.00134 -0.43367 D63 -2.46024 -0.00160 0.00000 -0.00743 -0.00785 -2.46809 D64 -1.69953 0.00724 0.00000 0.02391 0.02352 -1.67601 D65 2.62072 -0.00043 0.00000 -0.00689 -0.00699 2.61373 D66 0.59281 -0.00411 0.00000 -0.01319 -0.01350 0.57931 D67 -0.98386 -0.00956 0.00000 -0.01742 -0.01699 -1.00085 D68 1.14861 -0.00913 0.00000 -0.02354 -0.02328 1.12533 D69 -3.08125 -0.01404 0.00000 -0.03647 -0.03608 -3.11733 D70 0.81565 0.00735 0.00000 0.02627 0.02647 0.84212 D71 2.94812 0.00777 0.00000 0.02014 0.02017 2.96830 D72 -1.28173 0.00287 0.00000 0.00721 0.00737 -1.27436 D73 3.00750 0.00143 0.00000 0.01160 0.01154 3.01904 D74 -1.14322 0.00185 0.00000 0.00547 0.00525 -1.13797 D75 0.91011 -0.00305 0.00000 -0.00746 -0.00756 0.90256 D76 0.87246 -0.00155 0.00000 -0.01156 -0.01160 0.86085 D77 -1.22337 -0.00217 0.00000 -0.00720 -0.00717 -1.23054 D78 3.09807 -0.00809 0.00000 -0.03039 -0.03047 3.06760 D79 -1.18420 -0.00020 0.00000 -0.00628 -0.00643 -1.19063 D80 3.00316 -0.00081 0.00000 -0.00192 -0.00199 3.00116 D81 1.04141 -0.00674 0.00000 -0.02511 -0.02529 1.01612 D82 2.90400 0.00450 0.00000 0.00859 0.00846 2.91246 D83 0.80817 0.00389 0.00000 0.01295 0.01289 0.82106 D84 -1.15357 -0.00204 0.00000 -0.01023 -0.01041 -1.16398 D85 -0.75848 -0.00309 0.00000 -0.01064 -0.01036 -0.76884 D86 -2.88939 -0.00060 0.00000 -0.00588 -0.00587 -2.89527 D87 -2.90441 -0.00249 0.00000 -0.00369 -0.00338 -2.90779 D88 1.24786 0.00000 0.00000 0.00107 0.00110 1.24897 D89 1.34689 -0.00437 0.00000 -0.01175 -0.01155 1.33534 D90 -0.78403 -0.00188 0.00000 -0.00699 -0.00707 -0.79109 D91 1.05899 0.00351 0.00000 0.00748 0.00729 1.06628 D92 -1.15910 0.01362 0.00000 0.04173 0.04165 -1.11745 D93 -3.04118 0.00158 0.00000 0.00460 0.00444 -3.03674 D94 -3.09607 -0.00147 0.00000 -0.00347 -0.00352 -3.09959 D95 0.96902 0.00864 0.00000 0.03078 0.03084 0.99986 D96 -0.91305 -0.00339 0.00000 -0.00635 -0.00638 -0.91943 Item Value Threshold Converged? Maximum Force 0.115859 0.000450 NO RMS Force 0.021757 0.000300 NO Maximum Displacement 0.180417 0.001800 NO RMS Displacement 0.047628 0.001200 NO Predicted change in Energy=-6.954090D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008501 0.028922 -0.046441 2 6 0 -0.003256 0.001858 1.540996 3 6 0 1.111553 0.003518 2.331203 4 6 0 0.977115 -0.050613 3.712969 5 6 0 -0.301621 -0.103783 4.292505 6 7 0 -0.426295 -0.145636 5.601971 7 6 0 0.634809 -0.031349 6.338418 8 6 0 1.893579 0.014030 5.768072 9 7 0 2.044636 -0.060231 4.482848 10 1 0 2.796063 0.110439 6.386982 11 1 0 0.500797 0.028408 7.427251 12 6 0 -1.425024 -0.077346 3.474186 13 6 0 -1.253271 -0.023327 2.125931 14 6 0 -2.284147 0.141799 1.042067 15 6 0 -2.743497 -1.184630 0.423021 16 7 0 -1.640134 -1.958471 -0.134768 17 6 0 -0.715207 -1.131502 -0.906154 18 1 0 -1.225956 -0.703332 -1.794542 19 1 0 0.026578 -1.809396 -1.382940 20 1 0 -2.020918 -2.695656 -0.727801 21 1 0 -3.264341 -1.799748 1.181918 22 1 0 -3.480387 -0.958099 -0.378760 23 6 0 -1.342571 0.882535 0.047757 24 1 0 -1.107451 1.907821 0.402356 25 1 0 -1.827833 1.083252 -0.928104 26 1 0 -3.137119 0.775310 1.349374 27 1 0 -2.431956 -0.071344 3.905150 28 1 0 2.107241 0.036408 1.874376 29 1 0 0.541284 -0.874678 0.292431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.587676 0.000000 3 C 2.628376 1.366467 0.000000 4 C 3.887278 2.383559 1.389345 0.000000 5 C 4.350860 2.769655 2.419769 1.404940 0.000000 6 N 5.666532 4.085614 3.617339 2.355189 1.316053 7 C 6.417469 4.839782 4.035625 2.647740 2.251202 8 C 6.117736 4.633175 3.524733 2.251118 2.647656 9 N 4.973709 3.584999 2.346121 1.316209 2.354368 10 H 7.018629 5.597460 4.392988 3.238032 3.745447 11 H 7.491025 5.907857 5.132576 3.745532 3.238515 12 C 3.796400 2.401026 2.783375 2.414127 1.390101 13 C 2.504273 1.380333 2.373868 2.737528 2.367732 14 C 2.525105 2.339012 3.634801 4.219784 3.815242 15 C 3.028747 3.188501 4.462541 5.094380 4.701478 16 N 2.572889 3.054577 4.183563 5.029413 4.983195 17 C 1.607832 2.789250 3.886619 5.036722 5.315385 18 H 2.252610 3.621892 4.794306 5.967600 6.185952 19 H 2.273075 3.439612 4.273019 5.474041 5.935276 20 H 3.455054 4.061401 5.143484 5.975358 5.905698 21 H 3.931081 3.742913 4.870429 5.239814 4.618415 22 H 3.624727 4.086248 5.417982 6.118424 5.714467 23 C 1.586592 2.190689 3.465476 4.436834 4.480434 24 H 2.222471 2.479606 3.502971 4.375048 4.452996 25 H 2.280112 3.254988 4.519834 5.540121 5.567148 26 H 3.506230 3.233581 4.428416 4.816187 4.180297 27 H 4.636622 3.390157 3.878063 3.414547 2.165507 28 H 2.857614 2.136945 1.095977 2.159903 3.416082 29 H 1.110671 1.619800 2.291949 3.545295 4.159971 6 7 8 9 10 6 N 0.000000 7 C 1.296672 0.000000 8 C 2.331287 1.382699 0.000000 9 N 2.713896 2.330576 1.296199 0.000000 10 H 3.326471 2.166444 1.098554 2.054141 0.000000 11 H 2.054613 1.098675 2.166316 3.325778 2.521336 12 C 2.351508 3.528293 4.035268 3.613341 5.131980 13 C 3.575151 4.616271 4.813445 4.053716 5.879758 14 C 4.932237 6.049928 6.309108 5.533368 7.374119 15 C 5.768055 6.909047 7.176965 6.377514 8.242133 16 N 6.137586 7.126802 7.156914 6.205097 8.154352 17 C 6.588709 7.450953 7.256948 6.148634 8.189094 18 H 7.460489 8.370129 8.212140 7.107460 9.152934 19 H 7.194593 7.946746 7.612328 6.445123 8.469208 20 H 7.007956 8.005178 8.053699 7.115129 9.038673 21 H 5.507038 6.702246 7.136298 6.489014 8.214013 22 H 6.764372 7.931847 8.222415 7.413993 9.290364 23 C 5.722412 6.657149 6.629402 5.659683 7.609875 24 H 5.631754 6.483262 6.433004 5.518994 7.367751 25 H 6.790902 7.753018 7.735045 6.751442 8.708459 26 H 5.126529 6.306244 6.738870 6.112886 7.811671 27 H 2.628193 3.915028 4.710416 4.513727 5.790053 28 H 4.510754 4.701097 3.899618 2.611012 4.565475 29 H 5.446001 6.105236 5.709741 4.525814 6.572521 11 12 13 14 15 11 H 0.000000 12 C 4.398487 0.000000 13 C 5.584211 1.360224 0.000000 14 C 6.967018 2.588691 1.504904 0.000000 15 C 7.813842 3.503435 2.543482 1.534155 0.000000 16 N 8.106504 4.075470 3.000868 2.492153 1.458550 17 C 8.501158 4.560972 3.272782 2.806854 2.425591 18 H 9.410557 5.309519 3.979104 3.143305 2.729866 19 H 9.012317 5.357128 4.140076 3.876502 3.365285 20 H 8.960159 4.986716 3.984271 3.354530 2.032169 21 H 7.518151 3.406501 2.844510 2.179436 1.107056 22 H 8.817983 4.454822 3.479558 2.158591 1.112285 23 C 7.654049 3.559296 2.268782 1.556891 2.525191 24 H 7.447671 3.671224 2.592549 2.216456 3.498618 25 H 8.737686 4.570492 3.298753 2.230723 2.794149 26 H 7.122702 2.858867 2.188549 1.106045 2.203277 27 H 4.584341 1.095298 2.134766 2.874809 3.669017 28 H 5.780583 3.879334 3.370443 4.470809 5.208361 29 H 7.191860 3.824353 2.703137 3.094873 3.301955 16 17 18 19 20 16 N 0.000000 17 C 1.460960 0.000000 18 H 2.121737 1.110598 0.000000 19 H 2.087602 1.112255 1.720941 0.000000 20 H 1.019866 2.045305 2.395675 2.325275 0.000000 21 H 2.096880 3.362244 3.770472 4.172378 2.448628 22 H 2.108746 2.820361 2.674286 3.745916 2.295863 23 C 2.862373 2.315141 2.433647 3.341849 3.723587 24 H 3.939603 3.332197 3.414459 4.276799 4.827389 25 H 3.149078 2.478619 2.074814 3.465996 3.789136 26 H 3.452130 3.819554 3.965241 4.914796 4.196208 27 H 4.528705 5.217261 5.860063 6.085155 5.340431 28 H 4.696703 4.130566 5.011824 4.283253 5.592602 29 H 2.472992 1.755373 2.740065 1.986325 3.304802 21 22 23 24 25 21 H 0.000000 22 H 1.786272 0.000000 23 C 3.489150 2.853088 0.000000 24 H 4.359583 3.801903 1.110060 0.000000 25 H 3.850641 2.683249 1.108183 1.723075 0.000000 26 H 2.583631 2.471636 2.219484 2.509777 2.644988 27 H 3.331102 4.498603 4.120210 4.235679 5.005837 28 H 5.718816 6.106329 3.994205 4.000410 4.943135 29 H 4.016183 4.078149 2.587774 3.236158 3.306949 26 27 28 29 26 H 0.000000 27 H 2.783177 0.000000 28 H 5.322116 4.973928 0.000000 29 H 4.167762 4.747340 2.405171 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 2.008979 -1.400019 0.449163 2 6 0 0.575268 -0.735773 0.294352 3 6 0 -0.600350 -1.413499 0.133596 4 6 0 -1.787416 -0.707939 -0.019174 5 6 0 -1.776087 0.696883 -0.005003 6 7 0 -2.903210 1.362608 -0.140643 7 6 0 -4.020420 0.705636 -0.180498 8 6 0 -4.030934 -0.676865 -0.201371 9 7 0 -2.923852 -1.350842 -0.185297 10 1 0 -4.974318 -1.238725 -0.235457 11 1 0 -4.955486 1.282243 -0.196713 12 6 0 -0.574603 1.369251 0.186669 13 6 0 0.566752 0.643984 0.333324 14 6 0 1.954642 1.114308 0.675799 15 6 0 2.850177 1.332406 -0.550611 16 7 0 2.982817 0.134471 -1.372029 17 6 0 3.206087 -1.066843 -0.571155 18 1 0 4.173127 -0.997894 -0.029389 19 1 0 3.404598 -1.907618 -1.271727 20 1 0 3.757463 0.264648 -2.022494 21 1 0 2.447647 2.152410 -1.176020 22 1 0 3.854736 1.652144 -0.195918 23 6 0 2.381966 -0.191808 1.407485 24 1 0 1.851350 -0.303838 2.376056 25 1 0 3.442544 -0.172059 1.728194 26 1 0 1.960184 1.986617 1.355787 27 1 0 -0.548009 2.462540 0.247393 28 1 0 -0.603200 -2.509307 0.114559 29 1 0 1.574708 -1.713144 -0.523951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5306259 0.3483781 0.3150620 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 1065.1240552971 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= 2.80D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-13362/385243/Gau-17905.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003304 -0.002654 0.000152 Ang= -0.49 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. 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) = -667.228185997 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0081 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 -0.033551950 0.002314548 0.002248706 2 6 0.011815552 -0.029687303 0.004759463 3 6 0.022605142 -0.003684720 -0.036801526 4 6 -0.010809923 -0.000110083 -0.005769660 5 6 0.001206739 -0.001185490 -0.010432441 6 7 -0.036372804 0.002750219 0.032568754 7 6 -0.002898099 0.000981114 0.030518968 8 6 0.024821902 0.000398901 0.018217569 9 7 0.048618921 0.008095204 -0.006082790 10 1 -0.004064107 -0.002956499 -0.002764928 11 1 0.000762625 -0.002447983 -0.005017099 12 6 -0.032133728 -0.001094348 -0.007718885 13 6 -0.039523489 -0.000696681 0.009782910 14 6 0.014146491 0.005951423 -0.002003430 15 6 -0.017694981 -0.003647031 -0.004470755 16 7 0.006154297 -0.002115093 0.005226256 17 6 -0.014284407 -0.040156839 -0.008888033 18 1 0.006659162 0.012020138 0.006673593 19 1 -0.001514463 0.003837498 0.010363949 20 1 0.000926611 -0.001824129 0.002778820 21 1 0.002547331 0.003605999 -0.003896529 22 1 -0.001286686 0.003261267 0.005411801 23 6 -0.000882451 0.050836048 -0.026217682 24 1 -0.002477549 -0.008840976 0.004870111 25 1 0.007264995 -0.008918100 0.001987507 26 1 0.003295510 -0.006469340 -0.003608682 27 1 0.006788352 -0.001233198 0.001716084 28 1 -0.003934654 -0.001366765 0.005127217 29 1 0.043815658 0.022382217 -0.018579267 ------------------------------------------------------------------- Cartesian Forces: Max 0.050836048 RMS 0.016373219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044967796 RMS 0.009649684 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= -6.82D-02 DEPred=-6.95D-02 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 3.58D-01 DXNew= 5.0454D-01 1.0754D+00 Trust test= 9.81D-01 RLast= 3.58D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00823 0.00899 0.01037 0.01497 0.01740 Eigenvalues --- 0.02077 0.02203 0.02391 0.02805 0.02829 Eigenvalues --- 0.02854 0.02867 0.02911 0.02925 0.03016 Eigenvalues --- 0.03119 0.03201 0.03468 0.03632 0.03749 Eigenvalues --- 0.04050 0.04596 0.04918 0.05296 0.05573 Eigenvalues --- 0.05809 0.07060 0.07511 0.07805 0.07954 Eigenvalues --- 0.08984 0.09446 0.09791 0.09904 0.11032 Eigenvalues --- 0.11790 0.12404 0.15966 0.15997 0.16000 Eigenvalues --- 0.16004 0.16658 0.18614 0.22332 0.22903 Eigenvalues --- 0.23250 0.23749 0.24065 0.24286 0.24910 Eigenvalues --- 0.24947 0.25442 0.26430 0.28446 0.31264 Eigenvalues --- 0.31434 0.31542 0.31867 0.31967 0.31999 Eigenvalues --- 0.32034 0.32042 0.32233 0.33200 0.33252 Eigenvalues --- 0.33270 0.33306 0.34812 0.36680 0.44269 Eigenvalues --- 0.44972 0.50296 0.51303 0.55020 0.55947 Eigenvalues --- 0.56637 0.61579 0.69485 0.74167 0.77170 Eigenvalues --- 0.81906 RFO step: Lambda=-7.04677922D-02 EMin= 8.22509066D-03 Quartic linear search produced a step of 1.20464. Iteration 1 RMS(Cart)= 0.08438094 RMS(Int)= 0.02425971 Iteration 2 RMS(Cart)= 0.02580090 RMS(Int)= 0.00534827 Iteration 3 RMS(Cart)= 0.00141803 RMS(Int)= 0.00507247 Iteration 4 RMS(Cart)= 0.00001499 RMS(Int)= 0.00507244 Iteration 5 RMS(Cart)= 0.00000038 RMS(Int)= 0.00507244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00027 0.01445 0.05716 0.03881 0.09585 3.09612 R2 3.03836 0.01528 0.04096 0.05916 0.10187 3.14023 R3 2.99822 0.00540 0.02565 -0.00897 0.01020 3.00843 R4 2.09886 -0.00219 -0.00639 -0.00362 -0.01002 2.08885 R5 2.58225 0.01164 0.04718 -0.01931 0.02739 2.60964 R6 2.60845 0.03095 0.09096 -0.00178 0.09358 2.70203 R7 2.62548 0.03109 0.09855 -0.01412 0.08471 2.71020 R8 2.07110 -0.00575 -0.01827 -0.00704 -0.02530 2.04579 R9 2.65495 0.03489 0.12004 -0.01979 0.10109 2.75604 R10 2.48727 0.04497 0.10690 -0.01540 0.09152 2.57880 R11 2.48698 0.04492 0.10721 -0.01606 0.09124 2.57822 R12 2.62691 0.03224 0.10307 -0.01660 0.08695 2.71386 R13 2.45035 0.02988 0.07116 -0.01360 0.05754 2.50789 R14 2.61292 0.03339 0.09395 -0.00841 0.08543 2.69835 R15 2.07619 -0.00520 -0.01184 -0.01176 -0.02360 2.05259 R16 2.44946 0.02977 0.07008 -0.01255 0.05744 2.50690 R17 2.07597 -0.00516 -0.01169 -0.01171 -0.02340 2.05257 R18 2.57045 0.01412 0.05017 -0.01659 0.03330 2.60375 R19 2.06981 -0.00557 -0.01861 -0.00572 -0.02433 2.04548 R20 2.84386 0.00464 0.02681 -0.01274 0.01787 2.86173 R21 2.89913 0.00365 0.00869 0.00101 0.00828 2.90741 R22 2.94210 0.01525 0.04887 0.00562 0.05248 2.99457 R23 2.09012 -0.00725 -0.02493 -0.00788 -0.03281 2.05731 R24 2.75626 0.00767 0.02316 0.00489 0.02819 2.78445 R25 2.09203 -0.00588 -0.01880 -0.00790 -0.02670 2.06533 R26 2.10191 -0.00238 -0.00709 -0.00382 -0.01091 2.09100 R27 2.76081 0.00063 0.01178 -0.00956 0.00198 2.76279 R28 1.92727 -0.00064 -0.00129 -0.00099 -0.00228 1.92499 R29 2.09873 -0.00376 -0.01178 -0.00537 -0.01715 2.08157 R30 2.10186 -0.00780 -0.02377 -0.01261 -0.03638 2.06547 R31 2.09771 -0.00713 -0.02292 -0.00991 -0.03283 2.06488 R32 2.09416 -0.00655 -0.01715 -0.01324 -0.03040 2.06377 A1 2.12207 -0.01326 -0.05878 -0.11045 -0.17607 1.94600 A2 1.52336 0.00765 0.03419 0.03178 0.07616 1.59953 A3 1.24447 0.00305 -0.00422 0.07651 0.11609 1.36057 A4 1.62129 -0.00020 -0.00068 0.01709 0.01838 1.63967 A5 1.36284 0.00244 0.00929 0.05767 0.07430 1.43714 A6 2.56041 0.02207 0.07834 0.26773 0.34831 2.90872 A7 2.19060 -0.00463 -0.01581 -0.01084 -0.02455 2.16605 A8 2.00537 -0.00439 -0.01160 -0.00131 -0.01915 1.98621 A9 2.08722 0.00901 0.02763 0.01207 0.04007 2.12729 A10 2.08994 -0.00431 -0.01005 -0.01441 -0.02527 2.06468 A11 2.09460 0.00530 0.01619 0.02115 0.03769 2.13228 A12 2.09859 -0.00098 -0.00607 -0.00664 -0.01237 2.08622 A13 2.09416 -0.00163 -0.00778 0.00530 -0.00192 2.09224 A14 2.09848 -0.00046 0.00988 -0.02549 -0.01576 2.08272 A15 2.09053 0.00209 -0.00211 0.02017 0.01763 2.10815 A16 2.09193 0.00118 -0.00655 0.01988 0.01287 2.10480 A17 2.08519 -0.00077 -0.00709 0.00918 0.00290 2.08809 A18 2.10572 -0.00041 0.01365 -0.02907 -0.01574 2.08998 A19 2.07691 -0.00659 -0.00351 -0.03404 -0.03789 2.03902 A20 2.11018 0.00549 0.01059 0.01750 0.02764 2.13781 A21 2.05764 -0.00275 -0.00233 -0.01228 -0.01442 2.04322 A22 2.11537 -0.00274 -0.00825 -0.00522 -0.01328 2.10209 A23 2.10971 0.00527 0.00984 0.01710 0.02642 2.13614 A24 2.11575 -0.00261 -0.00749 -0.00529 -0.01254 2.10321 A25 2.05771 -0.00267 -0.00235 -0.01183 -0.01394 2.04377 A26 2.07719 -0.00688 -0.00457 -0.03393 -0.03909 2.03811 A27 2.07397 -0.00072 0.00408 -0.00840 -0.00463 2.06934 A28 2.10764 -0.00413 -0.01771 -0.01588 -0.03338 2.07426 A29 2.10119 0.00482 0.01353 0.02408 0.03767 2.13885 A30 2.13543 -0.00160 -0.00684 -0.00411 -0.01196 2.12347 A31 1.88929 -0.00642 -0.02530 -0.01712 -0.04276 1.84653 A32 2.25460 0.00789 0.03167 0.02105 0.05442 2.30902 A33 1.98324 -0.00716 -0.02871 -0.04539 -0.08550 1.89774 A34 1.66885 0.01081 0.04692 0.04751 0.09965 1.76850 A35 1.97253 0.00051 0.00486 0.01552 0.02096 1.99348 A36 1.91212 0.00360 0.01776 0.04305 0.06389 1.97601 A37 1.95673 -0.00212 -0.01547 -0.02721 -0.04155 1.91518 A38 1.95124 -0.00386 -0.01560 -0.02137 -0.04051 1.91073 A39 1.96766 0.00196 -0.00283 -0.02448 -0.03229 1.93537 A40 1.92267 -0.00194 -0.00384 -0.01090 -0.01193 1.91074 A41 1.88930 -0.00295 -0.01492 0.00232 -0.01296 1.87634 A42 1.89998 -0.00061 -0.00218 -0.00503 -0.00843 1.89155 A43 1.91087 0.00356 0.02785 0.04265 0.07382 1.98469 A44 1.87089 -0.00007 -0.00368 -0.00303 -0.00783 1.86306 A45 1.96116 -0.00830 -0.02445 -0.02683 -0.05048 1.91068 A46 1.90015 -0.00002 -0.00296 -0.00622 -0.01006 1.89009 A47 1.91613 0.00276 0.01024 0.00415 0.01546 1.93158 A48 1.98721 0.00718 0.02507 0.01815 0.03989 2.02710 A49 1.93008 -0.01154 -0.05677 -0.06723 -0.12343 1.80666 A50 1.95622 -0.00589 -0.02048 -0.02248 -0.04354 1.91268 A51 1.92776 0.00251 0.01875 0.01043 0.03100 1.95876 A52 1.87923 0.00157 0.00769 0.02796 0.03665 1.91588 A53 1.77091 0.00628 0.02802 0.03717 0.05962 1.83053 A54 1.86551 -0.00428 -0.02129 -0.02409 -0.04862 1.81689 A55 1.91537 0.00268 0.00796 0.01625 0.02109 1.93647 A56 1.99694 -0.00309 -0.01546 -0.02561 -0.03666 1.96028 A57 1.94285 -0.00016 -0.00277 -0.01149 -0.01375 1.92910 A58 1.96464 0.00231 0.01862 0.00598 0.02341 1.98805 A59 1.77906 0.00302 0.01507 0.04180 0.05665 1.83571 D1 2.12418 -0.00110 -0.01117 -0.01350 -0.02676 2.09742 D2 -1.01886 -0.00632 -0.03807 -0.07826 -0.11555 -1.13442 D3 -2.55808 0.00374 0.01303 0.02927 0.02852 -2.52956 D4 0.58206 -0.00148 -0.01387 -0.03549 -0.06027 0.52180 D5 1.03583 -0.01644 -0.06396 -0.23688 -0.27664 0.75920 D6 -2.10721 -0.02166 -0.09086 -0.30164 -0.36542 -2.47264 D7 0.28639 0.00347 0.02625 0.04212 0.06820 0.35459 D8 2.46888 0.00306 0.02553 0.01600 0.04053 2.50941 D9 -1.85205 0.00050 0.01270 0.00859 0.02366 -1.82839 D10 -1.25974 -0.00492 -0.01265 -0.00178 -0.01462 -1.27436 D11 0.92275 -0.00533 -0.01337 -0.02791 -0.04229 0.88046 D12 2.88500 -0.00789 -0.02620 -0.03531 -0.05915 2.82585 D13 1.31696 0.01772 0.06752 0.26007 0.32541 1.64236 D14 -2.78374 0.01732 0.06681 0.23394 0.29773 -2.48600 D15 -0.82149 0.01476 0.05398 0.22654 0.28087 -0.54062 D16 -0.84989 0.00429 0.02835 0.04926 0.08404 -0.76586 D17 1.25909 0.00305 0.01677 0.03020 0.05033 1.30942 D18 -3.03723 0.00674 0.03174 0.07783 0.11250 -2.92473 D19 1.27084 -0.00876 -0.02983 -0.06083 -0.08747 1.18337 D20 -2.90336 -0.01000 -0.04141 -0.07989 -0.12117 -3.02454 D21 -0.91650 -0.00630 -0.02644 -0.03226 -0.05900 -0.97550 D22 0.00432 -0.00363 -0.01532 -0.08190 -0.09964 -0.09532 D23 2.11330 -0.00487 -0.02691 -0.10095 -0.13335 1.97996 D24 -2.18302 -0.00117 -0.01193 -0.05332 -0.07118 -2.25419 D25 -3.11782 -0.00469 -0.02779 -0.06052 -0.08964 3.07572 D26 0.01215 -0.00406 -0.02199 -0.05067 -0.07298 -0.06084 D27 0.02529 0.00077 -0.00018 0.00704 0.00610 0.03139 D28 -3.12793 0.00140 0.00562 0.01689 0.02276 -3.10517 D29 3.11645 0.00315 0.01835 0.03875 0.05838 -3.10835 D30 -0.11155 0.00205 0.01454 0.03790 0.05811 -0.05344 D31 -0.02650 -0.00175 -0.00631 -0.02189 -0.02825 -0.05475 D32 3.02868 -0.00285 -0.01012 -0.02274 -0.02852 3.00016 D33 -0.00245 0.00047 0.00485 0.00802 0.01339 0.01094 D34 3.13217 0.00027 0.00329 0.00419 0.00782 3.13999 D35 -3.13240 -0.00020 -0.00117 -0.00204 -0.00316 -3.13555 D36 0.00223 -0.00041 -0.00273 -0.00587 -0.00873 -0.00650 D37 -3.13338 -0.00051 -0.00385 -0.00847 -0.01302 3.13678 D38 -0.02011 -0.00073 -0.00283 -0.00929 -0.01195 -0.03207 D39 0.01515 -0.00029 -0.00234 -0.00447 -0.00723 0.00791 D40 3.12842 -0.00052 -0.00132 -0.00529 -0.00616 3.12226 D41 3.03112 0.00382 0.02261 0.04451 0.06711 3.09823 D42 -0.11743 0.00360 0.02103 0.04062 0.06140 -0.05602 D43 0.09334 -0.00297 -0.01679 -0.03217 -0.04845 0.04489 D44 -3.01959 -0.00274 -0.01746 -0.03199 -0.04983 -3.06943 D45 0.01938 -0.00014 -0.00322 -0.00474 -0.00897 0.01041 D46 -3.09228 0.00061 0.00072 0.00263 0.00130 -3.09098 D47 3.13242 -0.00034 -0.00254 -0.00475 -0.00743 3.12499 D48 0.02076 0.00041 0.00140 0.00263 0.00284 0.02360 D49 -0.10022 0.00279 0.01628 0.03383 0.05030 -0.04991 D50 3.04100 0.00348 0.02043 0.04189 0.06251 3.10351 D51 -0.00331 0.00020 0.00149 0.00231 0.00391 0.00059 D52 -3.14125 0.00072 0.00425 0.00864 0.01289 -3.12835 D53 3.13867 -0.00052 -0.00282 -0.00602 -0.00870 3.12997 D54 0.00074 0.00000 -0.00005 0.00031 0.00029 0.00103 D55 0.11289 -0.00337 -0.01991 -0.04002 -0.06000 0.05289 D56 -3.03225 -0.00388 -0.02259 -0.04614 -0.06870 -3.10094 D57 0.00371 0.00124 0.00750 0.02033 0.02808 0.03179 D58 -3.03195 0.00350 0.01558 0.02380 0.03501 -2.99695 D59 3.11548 0.00033 0.00309 0.01228 0.01612 3.13160 D60 0.07982 0.00259 0.01118 0.01575 0.02305 0.10287 D61 1.55977 0.00794 0.03514 0.04441 0.07297 1.63274 D62 -0.43367 0.00038 -0.00161 -0.01544 -0.01930 -0.45298 D63 -2.46809 -0.00108 -0.00946 -0.02113 -0.03703 -2.50512 D64 -1.67601 0.00604 0.02833 0.04162 0.06737 -1.60863 D65 2.61373 -0.00153 -0.00842 -0.01823 -0.02490 2.58883 D66 0.57931 -0.00299 -0.01626 -0.02392 -0.04262 0.53669 D67 -1.00085 -0.00536 -0.02046 -0.00004 -0.01576 -1.01660 D68 1.12533 -0.00619 -0.02804 -0.03131 -0.05570 1.06963 D69 -3.11733 -0.00906 -0.04347 -0.03968 -0.07871 3.08715 D70 0.84212 0.00605 0.03188 0.05836 0.09231 0.93443 D71 2.96830 0.00522 0.02430 0.02709 0.05237 3.02067 D72 -1.27436 0.00235 0.00888 0.01872 0.02936 -1.24500 D73 3.01904 0.00221 0.01390 0.04317 0.05579 3.07483 D74 -1.13797 0.00139 0.00632 0.01190 0.01585 -1.12212 D75 0.90256 -0.00149 -0.00910 0.00353 -0.00716 0.89540 D76 0.86085 -0.00135 -0.01398 -0.01942 -0.03894 0.82191 D77 -1.23054 -0.00184 -0.00864 -0.01758 -0.02785 -1.25839 D78 3.06760 -0.00690 -0.03671 -0.06596 -0.10494 2.96266 D79 -1.19063 0.00059 -0.00774 -0.00363 -0.01644 -1.20707 D80 3.00116 0.00009 -0.00240 -0.00179 -0.00534 2.99582 D81 1.01612 -0.00497 -0.03047 -0.05017 -0.08244 0.93368 D82 2.91246 0.00343 0.01019 0.01506 0.02080 2.93325 D83 0.82106 0.00293 0.01553 0.01690 0.03189 0.85295 D84 -1.16398 -0.00213 -0.01254 -0.03148 -0.04520 -1.20919 D85 -0.76884 -0.00311 -0.01248 -0.04471 -0.05230 -0.82114 D86 -2.89527 -0.00114 -0.00707 -0.02798 -0.03333 -2.92859 D87 -2.90779 -0.00152 -0.00407 -0.01073 -0.01105 -2.91884 D88 1.24897 0.00046 0.00133 0.00600 0.00792 1.25689 D89 1.33534 -0.00308 -0.01391 -0.02821 -0.03964 1.29570 D90 -0.79109 -0.00111 -0.00851 -0.01148 -0.02067 -0.81176 D91 1.06628 0.00270 0.00878 0.02409 0.03221 1.09849 D92 -1.11745 0.01060 0.05018 0.09159 0.14242 -0.97502 D93 -3.03674 0.00128 0.00535 0.02890 0.03339 -3.00334 D94 -3.09959 -0.00096 -0.00424 0.00107 -0.00305 -3.10264 D95 0.99986 0.00694 0.03715 0.06856 0.10716 1.10702 D96 -0.91943 -0.00239 -0.00768 0.00587 -0.00187 -0.92130 Item Value Threshold Converged? Maximum Force 0.044968 0.000450 NO RMS Force 0.009650 0.000300 NO Maximum Displacement 0.547597 0.001800 NO RMS Displacement 0.104241 0.001200 NO Predicted change in Energy=-6.049490D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026980 0.130421 -0.117455 2 6 0 -0.015107 -0.006779 1.515144 3 6 0 1.132120 -0.007018 2.283863 4 6 0 0.994408 -0.051729 3.710710 5 6 0 -0.333531 -0.109178 4.310967 6 7 0 -0.481409 -0.157830 5.666393 7 6 0 0.627805 -0.096902 6.392465 8 6 0 1.927805 -0.045598 5.804006 9 7 0 2.114228 -0.054743 4.490607 10 1 0 2.815063 -0.008644 6.429449 11 1 0 0.512296 -0.098557 7.472489 12 6 0 -1.495822 -0.080548 3.467949 13 6 0 -1.318369 -0.011421 2.103327 14 6 0 -2.288019 0.195846 0.958727 15 6 0 -2.754874 -1.179581 0.451439 16 7 0 -1.608038 -1.996113 0.016527 17 6 0 -0.732290 -1.192306 -0.834606 18 1 0 -1.267924 -0.762998 -1.696082 19 1 0 0.041531 -1.827431 -1.273320 20 1 0 -1.964748 -2.802174 -0.494051 21 1 0 -3.269512 -1.709596 1.256872 22 1 0 -3.503580 -1.004313 -0.344230 23 6 0 -1.378981 0.970264 -0.082943 24 1 0 -1.195117 1.993007 0.254924 25 1 0 -1.828936 1.072649 -1.072760 26 1 0 -3.152634 0.807396 1.211065 27 1 0 -2.475225 -0.075913 3.928802 28 1 0 2.120667 0.029852 1.844080 29 1 0 0.799344 -0.584902 0.047914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.638397 0.000000 3 C 2.669968 1.380962 0.000000 4 C 3.966265 2.416950 1.434174 0.000000 5 C 4.445481 2.815760 2.503541 1.458434 0.000000 6 N 5.808829 4.180086 3.750696 2.452343 1.364336 7 C 6.546715 4.920337 4.140413 2.707074 2.292804 8 C 6.238258 4.708582 3.609156 2.291977 2.710507 9 N 5.084613 3.659200 2.415892 1.364641 2.454945 10 H 7.138522 5.671001 4.474168 3.272336 3.796277 11 H 7.612522 5.981348 5.226318 3.792836 3.272729 12 C 3.880352 2.451817 2.883322 2.502201 1.436113 13 C 2.572874 1.429851 2.457134 2.816778 2.419325 14 C 2.504944 2.348785 3.673485 4.290574 3.892374 15 C 3.079149 3.164374 4.454369 5.094311 4.680237 16 N 2.653271 2.956474 4.075019 4.919384 4.860772 17 C 1.661739 2.727848 3.821751 4.994226 5.273433 18 H 2.197772 3.528936 4.708681 5.904019 6.114344 19 H 2.274622 3.330693 4.142082 5.376025 5.854684 20 H 3.535093 3.956286 5.012015 5.831086 5.744675 21 H 3.973468 3.682043 4.829890 5.191421 4.528666 22 H 3.664123 4.076983 5.421363 6.130403 5.702748 23 C 1.591991 2.317035 3.586430 4.590125 4.643771 24 H 2.229896 2.641917 3.678685 4.573557 4.648978 25 H 2.246652 3.339519 4.604394 5.667193 5.711170 26 H 3.463087 3.255675 4.491467 4.917751 4.289154 27 H 4.733781 3.447130 3.965288 3.476564 2.175778 28 H 2.910348 2.161266 1.082587 2.181610 3.482520 29 H 1.105371 1.774914 2.333272 3.706534 4.436591 6 7 8 9 10 6 N 0.000000 7 C 1.327120 0.000000 8 C 2.415750 1.427907 0.000000 9 N 2.851390 2.414186 1.326594 0.000000 10 H 3.386922 2.189350 1.086173 2.062136 0.000000 11 H 2.062267 1.086184 2.188677 3.385221 2.529575 12 C 2.422429 3.614257 4.144829 3.752194 5.230620 13 C 3.662973 4.710796 4.922788 4.181352 5.983360 14 C 5.054804 6.173592 6.427146 5.649491 7.484121 15 C 5.779997 6.921741 7.201623 6.425597 8.254205 16 N 6.047277 7.018446 7.057026 6.135273 8.039865 17 C 6.587569 7.435073 7.243080 6.144478 8.170145 18 H 7.429055 8.334390 8.184049 7.086303 9.124915 19 H 7.156860 7.880527 7.538004 6.376626 8.386484 20 H 6.866143 7.839894 7.900393 7.002374 8.864833 21 H 5.442919 6.645613 7.103339 6.494631 8.165222 22 H 6.780681 7.954545 8.259533 7.472422 9.316616 23 C 5.927317 6.862721 6.828102 5.845555 7.807658 24 H 5.866812 6.734996 6.685871 5.752048 7.629739 25 H 6.981840 7.945628 7.915395 6.911628 8.889266 26 H 5.283659 6.477374 6.901707 6.264065 7.969370 27 H 2.645985 3.962180 4.785811 4.623759 5.851915 28 H 4.627753 4.788790 3.965337 2.647886 4.637809 29 H 5.778410 6.365602 5.890404 4.663422 6.717081 11 12 13 14 15 11 H 0.000000 12 C 4.479866 0.000000 13 C 5.673343 1.377846 0.000000 14 C 7.096304 2.645783 1.514362 0.000000 15 C 7.819089 3.448538 2.481306 1.538536 0.000000 16 N 7.980470 3.948961 2.894416 2.480887 1.473468 17 C 8.470720 4.508987 3.220160 2.750145 2.396856 18 H 9.363405 5.213913 3.873360 3.001330 2.645073 19 H 8.927474 5.281542 4.068042 3.808213 3.348789 20 H 8.769895 4.829553 3.866844 3.347117 2.037415 21 H 7.451940 3.269347 2.721625 2.164007 1.092927 22 H 8.834520 4.406488 3.428048 2.148410 1.106511 23 C 7.861543 3.704955 2.397323 1.584660 2.607772 24 H 7.706046 3.835829 2.729381 2.218008 3.540731 25 H 8.937246 4.696686 3.394616 2.259752 2.872818 26 H 7.311490 2.937174 2.197981 1.088681 2.164098 27 H 4.635031 1.082422 2.162136 2.988352 3.659008 28 H 5.855111 3.965871 3.449041 4.499769 5.212781 29 H 7.446021 4.149554 3.006379 3.312244 3.626147 16 17 18 19 20 16 N 0.000000 17 C 1.462008 0.000000 18 H 2.137587 1.101521 0.000000 19 H 2.100771 1.093002 1.739660 0.000000 20 H 1.018659 2.055870 2.467525 2.362739 0.000000 21 H 2.093094 3.328567 3.690845 4.168784 2.441693 22 H 2.169537 2.820613 2.623718 3.756134 2.371234 23 C 2.976869 2.379057 2.370389 3.355883 3.839715 24 H 4.017513 3.398161 3.377467 4.296577 4.913965 25 H 3.263838 2.527720 2.018133 3.456781 3.920153 26 H 3.416483 3.747217 3.803915 4.828785 4.165031 27 H 4.443544 5.193670 5.793874 6.038539 5.220605 28 H 4.620361 4.099804 4.964263 4.182164 5.493437 29 H 2.790697 1.869140 2.710505 1.965660 3.584721 21 22 23 24 25 21 H 0.000000 22 H 1.765145 0.000000 23 C 3.542718 2.912240 0.000000 24 H 4.360766 3.830393 1.092686 0.000000 25 H 3.904270 2.765675 1.092099 1.735376 0.000000 26 H 2.520120 2.413378 2.201550 2.480272 2.652997 27 H 3.230948 4.492020 4.288396 4.406415 5.172283 28 H 5.694253 6.122937 4.104307 4.168191 5.019437 29 H 4.391139 4.341064 2.679695 3.265937 3.303217 26 27 28 29 26 H 0.000000 27 H 2.936872 0.000000 28 H 5.367773 5.047720 0.000000 29 H 4.348510 5.103251 2.313013 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 2.079646 -1.434405 0.496760 2 6 0 0.610121 -0.747982 0.265104 3 6 0 -0.561569 -1.461548 0.106917 4 6 0 -1.791507 -0.732634 -0.006177 5 6 0 -1.778323 0.725197 0.033620 6 7 0 -2.939038 1.433460 -0.078262 7 6 0 -4.062105 0.732280 -0.169460 8 6 0 -4.073796 -0.694906 -0.213276 9 7 0 -2.961681 -1.416520 -0.165051 10 1 0 -5.011445 -1.236180 -0.300506 11 1 0 -4.991429 1.292097 -0.221972 12 6 0 -0.535808 1.419207 0.225788 13 6 0 0.619034 0.678974 0.355612 14 6 0 2.037766 1.059899 0.723564 15 6 0 2.819747 1.358652 -0.567307 16 7 0 2.814154 0.191712 -1.466932 17 6 0 3.145546 -1.011902 -0.706039 18 1 0 4.107109 -0.918764 -0.176821 19 1 0 3.281137 -1.854988 -1.388296 20 1 0 3.499937 0.352064 -2.202905 21 1 0 2.354160 2.198417 -1.089334 22 1 0 3.834025 1.688924 -0.273153 23 6 0 2.530538 -0.252206 1.462957 24 1 0 2.052429 -0.343259 2.441263 25 1 0 3.603400 -0.269186 1.666325 26 1 0 2.110732 1.908092 1.402143 27 1 0 -0.546917 2.498970 0.300789 28 1 0 -0.577221 -2.543427 0.071027 29 1 0 1.654294 -2.065084 -0.305216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4324573 0.3435455 0.3106891 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 1048.5340739664 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= 3.72D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-13362/385243/Gau-17905.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.010914 -0.007476 -0.000332 Ang= -1.52 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. 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) = -667.303229030 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0100 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 -0.056316063 -0.069698319 0.062938695 2 6 -0.001712445 -0.007114221 -0.000577539 3 6 -0.014573535 -0.003715359 0.003777501 4 6 -0.007472926 -0.002695802 0.002547204 5 6 0.008285110 -0.000674852 -0.006106215 6 7 0.004681988 0.003898594 -0.001121171 7 6 0.002916522 -0.000998724 -0.011025814 8 6 -0.010357694 -0.001767690 -0.004886738 9 7 -0.004417112 0.004397077 0.003600753 10 1 0.001193559 -0.000685187 0.001352356 11 1 0.000164056 -0.000671556 0.001766021 12 6 0.009307597 0.000346053 -0.005903283 13 6 0.007695379 0.011768821 -0.001497776 14 6 0.012545732 -0.001525002 0.000319854 15 6 -0.002758034 0.000202872 -0.007121865 16 7 -0.003142692 0.013568041 0.001046798 17 6 -0.004040599 -0.007799839 0.000367722 18 1 0.000781256 -0.000084331 -0.003237859 19 1 0.001606518 -0.004497494 0.003673276 20 1 0.002535070 -0.001505802 -0.000000509 21 1 -0.001438977 0.000085361 0.002503557 22 1 0.001534386 -0.001617209 -0.002919408 23 6 0.016625137 0.023101002 -0.009443716 24 1 -0.001821545 0.001477870 0.005787778 25 1 -0.000826146 -0.003566761 -0.001360832 26 1 -0.003865536 0.001516043 0.002074904 27 1 -0.001962520 -0.000204482 0.002433711 28 1 0.003201569 0.000114160 0.000609572 29 1 0.041631944 0.048346733 -0.039596976 ------------------------------------------------------------------- Cartesian Forces: Max 0.069698319 RMS 0.015293270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034208591 RMS 0.005810868 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= -7.50D-02 DEPred=-6.05D-02 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 8.4853D-01 3.1658D+00 Trust test= 1.24D+00 RLast= 1.06D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00429 0.00836 0.01048 0.01448 0.01608 Eigenvalues --- 0.01750 0.02066 0.02353 0.02615 0.02805 Eigenvalues --- 0.02837 0.02854 0.02870 0.02909 0.02926 Eigenvalues --- 0.03017 0.03117 0.03184 0.03496 0.03888 Eigenvalues --- 0.04144 0.04620 0.05079 0.05309 0.05680 Eigenvalues --- 0.05845 0.06699 0.06976 0.07398 0.07497 Eigenvalues --- 0.08479 0.09199 0.09997 0.10211 0.11756 Eigenvalues --- 0.12480 0.12836 0.15968 0.15996 0.15999 Eigenvalues --- 0.16009 0.16664 0.18621 0.22360 0.23063 Eigenvalues --- 0.23172 0.24001 0.24146 0.24627 0.24844 Eigenvalues --- 0.24989 0.25782 0.27178 0.28418 0.31301 Eigenvalues --- 0.31484 0.31643 0.31930 0.31994 0.32021 Eigenvalues --- 0.32036 0.32121 0.32419 0.33252 0.33267 Eigenvalues --- 0.33294 0.33552 0.34939 0.36576 0.44270 Eigenvalues --- 0.45170 0.50672 0.51577 0.55096 0.56025 Eigenvalues --- 0.56697 0.65035 0.70265 0.74037 0.77223 Eigenvalues --- 0.94587 RFO step: Lambda=-4.59891672D-02 EMin= 4.28547202D-03 Quartic linear search produced a step of 0.54242. Iteration 1 RMS(Cart)= 0.00641932 RMS(Int)= 0.07272237 Iteration 2 RMS(Cart)= 0.00257106 RMS(Int)= 0.07077003 Iteration 3 RMS(Cart)= 0.00233055 RMS(Int)= 0.06898433 Iteration 4 RMS(Cart)= 0.00214970 RMS(Int)= 0.06732335 Iteration 5 RMS(Cart)= 0.00200419 RMS(Int)= 0.06576253 Iteration 6 RMS(Cart)= 0.00188216 RMS(Int)= 0.06428574 Iteration 7 RMS(Cart)= 0.00177778 RMS(Int)= 0.06288247 Iteration 8 RMS(Cart)= 0.00168617 RMS(Int)= 0.06154523 Iteration 9 RMS(Cart)= 0.00160390 RMS(Int)= 0.06026748 Iteration 10 RMS(Cart)= 0.00152928 RMS(Int)= 0.05904382 Iteration 11 RMS(Cart)= 0.00146111 RMS(Int)= 0.05786978 Iteration 12 RMS(Cart)= 0.00139844 RMS(Int)= 0.05674151 Iteration 13 RMS(Cart)= 0.00134052 RMS(Int)= 0.05565569 Iteration 14 RMS(Cart)= 0.00128678 RMS(Int)= 0.05460942 Iteration 15 RMS(Cart)= 0.00123673 RMS(Int)= 0.05360014 Iteration 16 RMS(Cart)= 0.00118996 RMS(Int)= 0.05262555 Iteration 17 RMS(Cart)= 0.00114613 RMS(Int)= 0.05168360 Iteration 18 RMS(Cart)= 0.00110497 RMS(Int)= 0.05077243 Iteration 19 RMS(Cart)= 0.00106621 RMS(Int)= 0.04989038 Iteration 20 RMS(Cart)= 0.00102964 RMS(Int)= 0.04903589 Iteration 21 RMS(Cart)= 0.00099508 RMS(Int)= 0.04820757 Iteration 22 RMS(Cart)= 0.00096236 RMS(Int)= 0.04740413 Iteration 23 RMS(Cart)= 0.00093132 RMS(Int)= 0.04662438 Iteration 24 RMS(Cart)= 0.00090154 RMS(Int)= 0.04586738 Iteration 25 RMS(Cart)= 0.00087019 RMS(Int)= 0.04513381 Iteration 26 RMS(Cart)= 0.00084058 RMS(Int)= 0.04442248 Iteration 27 RMS(Cart)= 0.00081256 RMS(Int)= 0.04373231 Iteration 28 RMS(Cart)= 0.00078600 RMS(Int)= 0.04306230 Iteration 29 RMS(Cart)= 0.00076078 RMS(Int)= 0.04241153 Iteration 30 RMS(Cart)= 0.00073678 RMS(Int)= 0.04177915 Iteration 31 RMS(Cart)= 0.00071390 RMS(Int)= 0.04116438 Iteration 32 RMS(Cart)= 0.00026767 RMS(Int)= 0.04093345 Iteration 33 RMS(Cart)= 0.00026450 RMS(Int)= 0.04070499 Iteration 34 RMS(Cart)= 0.00026138 RMS(Int)= 0.04047897 Iteration 35 RMS(Cart)= 0.00025825 RMS(Int)= 0.04025540 Iteration 36 RMS(Cart)= 0.00025472 RMS(Int)= 0.04003475 Iteration 37 RMS(Cart)= 0.00025125 RMS(Int)= 0.03981696 Iteration 38 RMS(Cart)= 0.00024744 RMS(Int)= 0.03960236 Iteration 39 RMS(Cart)= 0.00024356 RMS(Int)= 0.03939105 Iteration 40 RMS(Cart)= 0.00023977 RMS(Int)= 0.03918295 Iteration 41 RMS(Cart)= 0.00023605 RMS(Int)= 0.03897798 Iteration 42 RMS(Cart)= 0.00023241 RMS(Int)= 0.03877608 Iteration 43 RMS(Cart)= 0.00022884 RMS(Int)= 0.03857718 Iteration 44 RMS(Cart)= 0.00022533 RMS(Int)= 0.03838120 Iteration 45 RMS(Cart)= 0.00022187 RMS(Int)= 0.03818809 Iteration 46 RMS(Cart)= 0.00021846 RMS(Int)= 0.03799774 Iteration 47 RMS(Cart)= 0.00021507 RMS(Int)= 0.03781001 Iteration 48 RMS(Cart)= 0.00021161 RMS(Int)= 0.03762455 Iteration 49 RMS(Cart)= 0.00020777 RMS(Int)= 0.03743761 Iteration 50 RMS(Cart)= 0.00020221 RMS(Int)= 0.39624031 Iteration 51 RMS(Cart)= 0.03125608 RMS(Int)= 0.39433284 Iteration 52 RMS(Cart)= 0.00445543 RMS(Int)= 0.37430260 Iteration 53 RMS(Cart)= 0.00383779 RMS(Int)= 0.35125306 Iteration 54 RMS(Cart)= 0.00419763 RMS(Int)= 0.32746974 Iteration 55 RMS(Cart)= 0.00440382 RMS(Int)= 0.30387919 Iteration 56 RMS(Cart)= 0.00433216 RMS(Int)= 0.28101951 Iteration 57 RMS(Cart)= 0.00409757 RMS(Int)= 0.25885449 Iteration 58 RMS(Cart)= 0.00381803 RMS(Int)= 0.23754036 Iteration 59 RMS(Cart)= 0.00352989 RMS(Int)= 0.21815268 Iteration 60 RMS(Cart)= 0.00279655 RMS(Int)= 0.20441760 Iteration 61 RMS(Cart)= 0.00128653 RMS(Int)= 0.19935680 Iteration 62 RMS(Cart)= 0.00070348 RMS(Int)= 0.19680130 Iteration 63 RMS(Cart)= 0.00058613 RMS(Int)= 0.19469785 Iteration 64 RMS(Cart)= 0.00054296 RMS(Int)= 0.19275112 Iteration 65 RMS(Cart)= 0.00052266 RMS(Int)= 0.19087079 Iteration 66 RMS(Cart)= 0.00051233 RMS(Int)= 0.18901561 Iteration 67 RMS(Cart)= 0.00050736 RMS(Int)= 0.18716031 Iteration 68 RMS(Cart)= 0.00050576 RMS(Int)= 0.18528423 Iteration 69 RMS(Cart)= 0.00050657 RMS(Int)= 0.18336478 Iteration 70 RMS(Cart)= 0.00050940 RMS(Int)= 0.18136944 Iteration 71 RMS(Cart)= 0.00051425 RMS(Int)= 0.17923801 Iteration 72 RMS(Cart)= 0.00052168 RMS(Int)= 0.17681961 Iteration 73 RMS(Cart)= 0.00053358 RMS(Int)= 0.17344943 Iteration 74 RMS(Cart)= 0.00055939 RMS(Int)= 0.21998739 New curvilinear step failed, DQL= 5.44D+00 SP=-9.16D-01. ITry= 1 IFail=1 DXMaxC= 4.49D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00639343 RMS(Int)= 0.06884963 Iteration 2 RMS(Cart)= 0.00250636 RMS(Int)= 0.06694187 Iteration 3 RMS(Cart)= 0.00227261 RMS(Int)= 0.06519684 Iteration 4 RMS(Cart)= 0.00210204 RMS(Int)= 0.06357328 Iteration 5 RMS(Cart)= 0.00196365 RMS(Int)= 0.06204845 Iteration 6 RMS(Cart)= 0.00184657 RMS(Int)= 0.06060718 Iteration 7 RMS(Cart)= 0.00174491 RMS(Int)= 0.05923857 Iteration 8 RMS(Cart)= 0.00165502 RMS(Int)= 0.05793433 Iteration 9 RMS(Cart)= 0.00157446 RMS(Int)= 0.05668796 Iteration 10 RMS(Cart)= 0.00150152 RMS(Int)= 0.05549414 Iteration 11 RMS(Cart)= 0.00143495 RMS(Int)= 0.05434844 Iteration 12 RMS(Cart)= 0.00137380 RMS(Int)= 0.05324711 Iteration 13 RMS(Cart)= 0.00131732 RMS(Int)= 0.05218691 Iteration 14 RMS(Cart)= 0.00126493 RMS(Int)= 0.05116502 Iteration 15 RMS(Cart)= 0.00121615 RMS(Int)= 0.05017894 Iteration 16 RMS(Cart)= 0.00117057 RMS(Int)= 0.04922645 Iteration 17 RMS(Cart)= 0.00112787 RMS(Int)= 0.04830557 Iteration 18 RMS(Cart)= 0.00108777 RMS(Int)= 0.04741451 Iteration 19 RMS(Cart)= 0.00105001 RMS(Int)= 0.04655162 Iteration 20 RMS(Cart)= 0.00101015 RMS(Int)= 0.04571782 Iteration 21 RMS(Cart)= 0.00097254 RMS(Int)= 0.04491157 Iteration 22 RMS(Cart)= 0.00093725 RMS(Int)= 0.04413133 Iteration 23 RMS(Cart)= 0.00090407 RMS(Int)= 0.04337566 Iteration 24 RMS(Cart)= 0.00087281 RMS(Int)= 0.04264328 Iteration 25 RMS(Cart)= 0.00084332 RMS(Int)= 0.04193300 Iteration 26 RMS(Cart)= 0.00081545 RMS(Int)= 0.04124370 Iteration 27 RMS(Cart)= 0.00078906 RMS(Int)= 0.04057439 Iteration 28 RMS(Cart)= 0.00076314 RMS(Int)= 0.03992532 Iteration 29 RMS(Cart)= 0.00073581 RMS(Int)= 0.03929872 Iteration 30 RMS(Cart)= 0.00070953 RMS(Int)= 0.03869389 Iteration 31 RMS(Cart)= 0.00068463 RMS(Int)= 0.03810969 Iteration 32 RMS(Cart)= 0.00066102 RMS(Int)= 0.03754508 Iteration 33 RMS(Cart)= 0.00063630 RMS(Int)= 0.03700110 Iteration 34 RMS(Cart)= 0.00061175 RMS(Int)= 0.03647820 Iteration 35 RMS(Cart)= 0.00021759 RMS(Int)= 0.03629251 Iteration 36 RMS(Cart)= 0.00021378 RMS(Int)= 0.03611009 Iteration 37 RMS(Cart)= 0.00021008 RMS(Int)= 0.03593084 Iteration 38 RMS(Cart)= 0.00020648 RMS(Int)= 0.03575469 Iteration 39 RMS(Cart)= 0.00020297 RMS(Int)= 0.03558154 Iteration 40 RMS(Cart)= 0.00019955 RMS(Int)= 0.03541132 Iteration 41 RMS(Cart)= 0.00019621 RMS(Int)= 0.03524396 Iteration 42 RMS(Cart)= 0.00019296 RMS(Int)= 0.03507937 Iteration 43 RMS(Cart)= 0.00018979 RMS(Int)= 0.03491750 Iteration 44 RMS(Cart)= 0.00018670 RMS(Int)= 0.03475826 Iteration 45 RMS(Cart)= 0.00018366 RMS(Int)= 0.03460161 Iteration 46 RMS(Cart)= 0.00018041 RMS(Int)= 0.03444777 Iteration 47 RMS(Cart)= 0.00017724 RMS(Int)= 0.03429665 Iteration 48 RMS(Cart)= 0.00017415 RMS(Int)= 0.03414817 Iteration 49 RMS(Cart)= 0.00017112 RMS(Int)= 0.03400226 Iteration 50 RMS(Cart)= 0.00016816 RMS(Int)= 0.03385883 Iteration 51 RMS(Cart)= 0.00016524 RMS(Int)= 0.03371778 Iteration 52 RMS(Cart)= 0.00016235 RMS(Int)= 0.03357891 Iteration 53 RMS(Cart)= 0.00015944 RMS(Int)= 0.03344158 Iteration 54 RMS(Cart)= 0.00015627 RMS(Int)= 0.39581926 Iteration 55 RMS(Cart)= 0.02862210 RMS(Int)= 0.39423393 Iteration 56 RMS(Cart)= 0.00348039 RMS(Int)= 0.37381191 Iteration 57 RMS(Cart)= 0.00319554 RMS(Int)= 0.35066482 Iteration 58 RMS(Cart)= 0.00351923 RMS(Int)= 0.32663820 Iteration 59 RMS(Cart)= 0.00372037 RMS(Int)= 0.30256556 Iteration 60 RMS(Cart)= 0.00367160 RMS(Int)= 0.27909682 Iteration 61 RMS(Cart)= 0.00347844 RMS(Int)= 0.25631341 Iteration 62 RMS(Cart)= 0.00324453 RMS(Int)= 0.23466611 Iteration 63 RMS(Cart)= 0.00292550 RMS(Int)= 0.21606122 Iteration 64 RMS(Cart)= 0.00200427 RMS(Int)= 0.20530000 Iteration 65 RMS(Cart)= 0.00081858 RMS(Int)= 0.20172749 Iteration 66 RMS(Cart)= 0.00056432 RMS(Int)= 0.19936155 Iteration 67 RMS(Cart)= 0.00049706 RMS(Int)= 0.19729424 Iteration 68 RMS(Cart)= 0.00046912 RMS(Int)= 0.19534399 Iteration 69 RMS(Cart)= 0.00045535 RMS(Int)= 0.19344468 Iteration 70 RMS(Cart)= 0.00044834 RMS(Int)= 0.19156230 Iteration 71 RMS(Cart)= 0.00044520 RMS(Int)= 0.18967346 Iteration 72 RMS(Cart)= 0.00044464 RMS(Int)= 0.18775650 Iteration 73 RMS(Cart)= 0.00044604 RMS(Int)= 0.18578448 Iteration 74 RMS(Cart)= 0.00044922 RMS(Int)= 0.18371367 Iteration 75 RMS(Cart)= 0.00045437 RMS(Int)= 0.18145088 Iteration 76 RMS(Cart)= 0.00046014 RMS(Int)= 0.17871221 Iteration 77 RMS(Cart)= 0.00046512 RMS(Int)= 0.17309718 Iteration 78 RMS(Cart)= 0.00016038 RMS(Int)= 0.16950644 Iteration 79 RMS(Cart)= 0.00017224 RMS(Int)= 0.23246789 Iteration 80 RMS(Cart)= 0.00018529 RMS(Int)= 0.16760580 Iteration 81 RMS(Cart)= 0.00018019 RMS(Int)= 0.23434294 Iteration 82 RMS(Cart)= 0.00017799 RMS(Int)= 0.16551894 Iteration 83 RMS(Cart)= 0.00018854 RMS(Int)= 0.23647044 Iteration 84 RMS(Cart)= 0.00016997 RMS(Int)= 0.15912097 Iteration 85 RMS(Cart)= 0.00021413 RMS(Int)= 0.24299897 Iteration 86 RMS(Cart)= 0.00044551 RMS(Int)= 0.15786942 Iteration 87 RMS(Cart)= 0.00022295 RMS(Int)= 0.15010887 Iteration 88 RMS(Cart)= 0.00025033 RMS(Int)= 0.25210527 Iteration 89 RMS(Cart)= 0.00033656 RMS(Int)= 0.14638095 Iteration 90 RMS(Cart)= 0.00026661 RMS(Int)= 0.25563084 Iteration 91 RMS(Cart)= 0.00028862 RMS(Int)= 0.14438186 Iteration 92 RMS(Cart)= 0.00027515 RMS(Int)= 0.25758523 Iteration 93 RMS(Cart)= 0.00026362 RMS(Int)= 0.14224895 Iteration 94 RMS(Cart)= 0.00028352 RMS(Int)= 0.25983513 Iteration 95 RMS(Cart)= 0.00023745 RMS(Int)= 0.13685324 Iteration 96 RMS(Cart)= 0.00030391 RMS(Int)= 0.26548383 Iteration 97 RMS(Cart)= 0.00017412 RMS(Int)= 0.26059535 Iteration 98 RMS(Cart)= 0.00022050 RMS(Int)= 0.14082727 Iteration 99 RMS(Cart)= 0.00029032 RMS(Int)= 0.26111691 Iteration100 RMS(Cart)= 0.00021849 RMS(Int)= 0.13729253 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 4.42D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00637068 RMS(Int)= 0.06501589 Iteration 2 RMS(Cart)= 0.00246716 RMS(Int)= 0.06314381 Iteration 3 RMS(Cart)= 0.00223640 RMS(Int)= 0.06143643 Iteration 4 RMS(Cart)= 0.00206418 RMS(Int)= 0.05985155 Iteration 5 RMS(Cart)= 0.00192597 RMS(Int)= 0.05836483 Iteration 6 RMS(Cart)= 0.00181007 RMS(Int)= 0.05696045 Iteration 7 RMS(Cart)= 0.00171001 RMS(Int)= 0.05562723 Iteration 8 RMS(Cart)= 0.00162187 RMS(Int)= 0.05435682 Iteration 9 RMS(Cart)= 0.00154309 RMS(Int)= 0.05314269 Iteration 10 RMS(Cart)= 0.00147189 RMS(Int)= 0.05197957 Iteration 11 RMS(Cart)= 0.00140700 RMS(Int)= 0.05086313 Iteration 12 RMS(Cart)= 0.00134744 RMS(Int)= 0.04978966 Iteration 13 RMS(Cart)= 0.00129247 RMS(Int)= 0.04875601 Iteration 14 RMS(Cart)= 0.00124151 RMS(Int)= 0.04775943 Iteration 15 RMS(Cart)= 0.00119239 RMS(Int)= 0.04679844 Iteration 16 RMS(Cart)= 0.00114238 RMS(Int)= 0.04587315 Iteration 17 RMS(Cart)= 0.00109599 RMS(Int)= 0.04498117 Iteration 18 RMS(Cart)= 0.00105282 RMS(Int)= 0.04412037 Iteration 19 RMS(Cart)= 0.00101254 RMS(Int)= 0.04328883 Iteration 20 RMS(Cart)= 0.00097487 RMS(Int)= 0.04248481 Iteration 21 RMS(Cart)= 0.00093955 RMS(Int)= 0.04170674 Iteration 22 RMS(Cart)= 0.00090638 RMS(Int)= 0.04095317 Iteration 23 RMS(Cart)= 0.00087374 RMS(Int)= 0.04022467 Iteration 24 RMS(Cart)= 0.00083979 RMS(Int)= 0.03952363 Iteration 25 RMS(Cart)= 0.00080788 RMS(Int)= 0.03884842 Iteration 26 RMS(Cart)= 0.00077786 RMS(Int)= 0.03819757 Iteration 27 RMS(Cart)= 0.00074885 RMS(Int)= 0.03757028 Iteration 28 RMS(Cart)= 0.00071834 RMS(Int)= 0.03696847 Iteration 29 RMS(Cart)= 0.00068931 RMS(Int)= 0.03639118 Iteration 30 RMS(Cart)= 0.00066213 RMS(Int)= 0.03583684 Iteration 31 RMS(Cart)= 0.00063663 RMS(Int)= 0.03530402 Iteration 32 RMS(Cart)= 0.00061267 RMS(Int)= 0.03479142 Iteration 33 RMS(Cart)= 0.00058922 RMS(Int)= 0.03429877 Iteration 34 RMS(Cart)= 0.00056611 RMS(Int)= 0.03382596 Iteration 35 RMS(Cart)= 0.00054441 RMS(Int)= 0.03337175 Iteration 36 RMS(Cart)= 0.00052399 RMS(Int)= 0.03293502 Iteration 37 RMS(Cart)= 0.00050474 RMS(Int)= 0.03251475 Iteration 38 RMS(Cart)= 0.00048656 RMS(Int)= 0.03210998 Iteration 39 RMS(Cart)= 0.00015821 RMS(Int)= 0.03197867 Iteration 40 RMS(Cart)= 0.00015577 RMS(Int)= 0.03184942 Iteration 41 RMS(Cart)= 0.00015339 RMS(Int)= 0.03172219 Iteration 42 RMS(Cart)= 0.00015107 RMS(Int)= 0.03159692 Iteration 43 RMS(Cart)= 0.00014881 RMS(Int)= 0.03147358 Iteration 44 RMS(Cart)= 0.00014659 RMS(Int)= 0.03135210 Iteration 45 RMS(Cart)= 0.00014443 RMS(Int)= 0.03123245 Iteration 46 RMS(Cart)= 0.00014232 RMS(Int)= 0.03111458 Iteration 47 RMS(Cart)= 0.00014025 RMS(Int)= 0.03099846 Iteration 48 RMS(Cart)= 0.00013823 RMS(Int)= 0.03088404 Iteration 49 RMS(Cart)= 0.00013626 RMS(Int)= 0.03077128 Iteration 50 RMS(Cart)= 0.00013433 RMS(Int)= 0.03066014 Iteration 51 RMS(Cart)= 0.00013244 RMS(Int)= 0.03055060 Iteration 52 RMS(Cart)= 0.00013059 RMS(Int)= 0.03044261 Iteration 53 RMS(Cart)= 0.00012878 RMS(Int)= 0.03033613 Iteration 54 RMS(Cart)= 0.00012701 RMS(Int)= 0.03023115 Iteration 55 RMS(Cart)= 0.00012527 RMS(Int)= 0.03012761 Iteration 56 RMS(Cart)= 0.00012356 RMS(Int)= 0.03002550 Iteration 57 RMS(Cart)= 0.00012188 RMS(Int)= 0.02992477 Iteration 58 RMS(Cart)= 0.00012024 RMS(Int)= 0.02982540 Iteration 59 RMS(Cart)= 0.00011861 RMS(Int)= 0.02972735 Iteration 60 RMS(Cart)= 0.00011701 RMS(Int)= 0.02963057 Iteration 61 RMS(Cart)= 0.00011542 RMS(Int)= 0.02953501 Iteration 62 RMS(Cart)= 0.00011383 RMS(Int)= 0.02944054 Iteration 63 RMS(Cart)= 0.00011220 RMS(Int)= 0.02934662 Iteration 64 RMS(Cart)= 0.00011038 RMS(Int)= 0.39586107 Iteration 65 RMS(Cart)= 0.02606633 RMS(Int)= 0.39446404 Iteration 66 RMS(Cart)= 0.00244229 RMS(Int)= 0.37240977 Iteration 67 RMS(Cart)= 0.00256231 RMS(Int)= 0.34897563 Iteration 68 RMS(Cart)= 0.00283827 RMS(Int)= 0.32470305 Iteration 69 RMS(Cart)= 0.00300482 RMS(Int)= 0.30023975 Iteration 70 RMS(Cart)= 0.00296794 RMS(Int)= 0.27628216 Iteration 71 RMS(Cart)= 0.00281656 RMS(Int)= 0.25308299 Iteration 72 RMS(Cart)= 0.00262423 RMS(Int)= 0.23160219 Iteration 73 RMS(Cart)= 0.00222092 RMS(Int)= 0.21514152 Iteration 74 RMS(Cart)= 0.00116747 RMS(Int)= 0.20832292 Iteration 75 RMS(Cart)= 0.00055174 RMS(Int)= 0.20549529 Iteration 76 RMS(Cart)= 0.00044466 RMS(Int)= 0.20325708 Iteration 77 RMS(Cart)= 0.00040404 RMS(Int)= 0.20118263 Iteration 78 RMS(Cart)= 0.00037939 RMS(Int)= 0.19919544 Iteration 79 RMS(Cart)= 0.00036302 RMS(Int)= 0.19725521 Iteration 80 RMS(Cart)= 0.00035153 RMS(Int)= 0.19533673 Iteration 81 RMS(Cart)= 0.00034325 RMS(Int)= 0.19342096 Iteration 82 RMS(Cart)= 0.00033728 RMS(Int)= 0.19149020 Iteration 83 RMS(Cart)= 0.00033313 RMS(Int)= 0.18952369 Iteration 84 RMS(Cart)= 0.00033057 RMS(Int)= 0.18749098 Iteration 85 RMS(Cart)= 0.00032963 RMS(Int)= 0.18533606 Iteration 86 RMS(Cart)= 0.00033067 RMS(Int)= 0.18292273 Iteration 87 RMS(Cart)= 0.00033495 RMS(Int)= 0.17969767 Iteration 88 RMS(Cart)= 0.00034834 RMS(Int)= 0.18403188 New curvilinear step failed, DQL= 5.44D+00 SP=-8.63D-01. ITry= 3 IFail=1 DXMaxC= 4.34D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00636089 RMS(Int)= 0.06125541 Iteration 2 RMS(Cart)= 0.00244889 RMS(Int)= 0.05940758 Iteration 3 RMS(Cart)= 0.00220422 RMS(Int)= 0.05773413 Iteration 4 RMS(Cart)= 0.00202764 RMS(Int)= 0.05618601 Iteration 5 RMS(Cart)= 0.00188861 RMS(Int)= 0.05473636 Iteration 6 RMS(Cart)= 0.00177335 RMS(Int)= 0.05336832 Iteration 7 RMS(Cart)= 0.00167460 RMS(Int)= 0.05207027 Iteration 8 RMS(Cart)= 0.00158805 RMS(Int)= 0.05083365 Iteration 9 RMS(Cart)= 0.00151095 RMS(Int)= 0.04965190 Iteration 10 RMS(Cart)= 0.00144145 RMS(Int)= 0.04851976 Iteration 11 RMS(Cart)= 0.00137684 RMS(Int)= 0.04743367 Iteration 12 RMS(Cart)= 0.00131140 RMS(Int)= 0.04639345 Iteration 13 RMS(Cart)= 0.00125164 RMS(Int)= 0.04539533 Iteration 14 RMS(Cart)= 0.00119677 RMS(Int)= 0.04443609 Iteration 15 RMS(Cart)= 0.00114617 RMS(Int)= 0.04351290 Iteration 16 RMS(Cart)= 0.00109934 RMS(Int)= 0.04262327 Iteration 17 RMS(Cart)= 0.00105584 RMS(Int)= 0.04176498 Iteration 18 RMS(Cart)= 0.00101486 RMS(Int)= 0.04093670 Iteration 19 RMS(Cart)= 0.00097192 RMS(Int)= 0.04014229 Iteration 20 RMS(Cart)= 0.00093178 RMS(Int)= 0.03937961 Iteration 21 RMS(Cart)= 0.00089427 RMS(Int)= 0.03864665 Iteration 22 RMS(Cart)= 0.00085914 RMS(Int)= 0.03794158 Iteration 23 RMS(Cart)= 0.00082141 RMS(Int)= 0.03726740 Iteration 24 RMS(Cart)= 0.00078574 RMS(Int)= 0.03662273 Iteration 25 RMS(Cart)= 0.00075255 RMS(Int)= 0.03600552 Iteration 26 RMS(Cart)= 0.00072159 RMS(Int)= 0.03541392 Iteration 27 RMS(Cart)= 0.00069267 RMS(Int)= 0.03484623 Iteration 28 RMS(Cart)= 0.00066342 RMS(Int)= 0.03430318 Iteration 29 RMS(Cart)= 0.00063597 RMS(Int)= 0.03378326 Iteration 30 RMS(Cart)= 0.00061033 RMS(Int)= 0.03328492 Iteration 31 RMS(Cart)= 0.00058632 RMS(Int)= 0.03280677 Iteration 32 RMS(Cart)= 0.00056381 RMS(Int)= 0.03234751 Iteration 33 RMS(Cart)= 0.00054267 RMS(Int)= 0.03190597 Iteration 34 RMS(Cart)= 0.00052279 RMS(Int)= 0.03148110 Iteration 35 RMS(Cart)= 0.00050406 RMS(Int)= 0.03107190 Iteration 36 RMS(Cart)= 0.00048638 RMS(Int)= 0.03067748 Iteration 37 RMS(Cart)= 0.00046968 RMS(Int)= 0.03029700 Iteration 38 RMS(Cart)= 0.00045389 RMS(Int)= 0.02992970 Iteration 39 RMS(Cart)= 0.00043893 RMS(Int)= 0.02957487 Iteration 40 RMS(Cart)= 0.00042473 RMS(Int)= 0.02923185 Iteration 41 RMS(Cart)= 0.00041126 RMS(Int)= 0.02890003 Iteration 42 RMS(Cart)= 0.00039844 RMS(Int)= 0.02857886 Iteration 43 RMS(Cart)= 0.00038624 RMS(Int)= 0.02826781 Iteration 44 RMS(Cart)= 0.00037461 RMS(Int)= 0.02796640 Iteration 45 RMS(Cart)= 0.00036351 RMS(Int)= 0.02767416 Iteration 46 RMS(Cart)= 0.00010632 RMS(Int)= 0.02758887 Iteration 47 RMS(Cart)= 0.00010508 RMS(Int)= 0.02750460 Iteration 48 RMS(Cart)= 0.00010387 RMS(Int)= 0.02742132 Iteration 49 RMS(Cart)= 0.00010267 RMS(Int)= 0.02733903 Iteration 50 RMS(Cart)= 0.00010150 RMS(Int)= 0.02725769 Iteration 51 RMS(Cart)= 0.00010035 RMS(Int)= 0.02717730 Iteration 52 RMS(Cart)= 0.00009922 RMS(Int)= 0.02709783 Iteration 53 RMS(Cart)= 0.00009811 RMS(Int)= 0.02701927 Iteration 54 RMS(Cart)= 0.00009703 RMS(Int)= 0.02694160 Iteration 55 RMS(Cart)= 0.00009596 RMS(Int)= 0.02686480 Iteration 56 RMS(Cart)= 0.00009490 RMS(Int)= 0.02678887 Iteration 57 RMS(Cart)= 0.00009387 RMS(Int)= 0.02671379 Iteration 58 RMS(Cart)= 0.00009285 RMS(Int)= 0.02663953 Iteration 59 RMS(Cart)= 0.00009185 RMS(Int)= 0.02656609 Iteration 60 RMS(Cart)= 0.00009087 RMS(Int)= 0.02649346 Iteration 61 RMS(Cart)= 0.00008990 RMS(Int)= 0.02642161 Iteration 62 RMS(Cart)= 0.00008895 RMS(Int)= 0.02635054 Iteration 63 RMS(Cart)= 0.00008801 RMS(Int)= 0.02628023 Iteration 64 RMS(Cart)= 0.00008709 RMS(Int)= 0.02621067 Iteration 65 RMS(Cart)= 0.00008619 RMS(Int)= 0.02614185 Iteration 66 RMS(Cart)= 0.00008529 RMS(Int)= 0.02607375 Iteration 67 RMS(Cart)= 0.00008442 RMS(Int)= 0.02600636 Iteration 68 RMS(Cart)= 0.00008355 RMS(Int)= 0.02593968 Iteration 69 RMS(Cart)= 0.00008270 RMS(Int)= 0.02587368 Iteration 70 RMS(Cart)= 0.00008185 RMS(Int)= 0.02580837 Iteration 71 RMS(Cart)= 0.00008102 RMS(Int)= 0.02574372 Iteration 72 RMS(Cart)= 0.00008020 RMS(Int)= 0.02567972 Iteration 73 RMS(Cart)= 0.00007939 RMS(Int)= 0.02561637 Iteration 74 RMS(Cart)= 0.00007859 RMS(Int)= 0.02555365 Iteration 75 RMS(Cart)= 0.00007780 RMS(Int)= 0.02549154 Iteration 76 RMS(Cart)= 0.00007700 RMS(Int)= 0.02543002 Iteration 77 RMS(Cart)= 0.00007621 RMS(Int)= 0.02536904 Iteration 78 RMS(Cart)= 0.00007541 RMS(Int)= 0.02530852 Iteration 79 RMS(Cart)= 0.00007457 RMS(Int)= 0.02524789 Iteration 80 RMS(Cart)= 0.00007356 RMS(Int)= 0.39595373 Iteration 81 RMS(Cart)= 0.02327734 RMS(Int)= 0.39473803 Iteration 82 RMS(Cart)= 0.00195535 RMS(Int)= 0.37001302 Iteration 83 RMS(Cart)= 0.00193633 RMS(Int)= 0.34618391 Iteration 84 RMS(Cart)= 0.00214167 RMS(Int)= 0.32167658 Iteration 85 RMS(Cart)= 0.00226177 RMS(Int)= 0.29690374 Iteration 86 RMS(Cart)= 0.00223404 RMS(Int)= 0.27260179 Iteration 87 RMS(Cart)= 0.00212898 RMS(Int)= 0.24934576 Iteration 88 RMS(Cart)= 0.00193063 RMS(Int)= 0.22873377 Iteration 89 RMS(Cart)= 0.00149934 RMS(Int)= 0.21329401 Iteration 90 RMS(Cart)= 0.00079076 RMS(Int)= 0.20652655 Iteration 91 RMS(Cart)= 0.00039827 RMS(Int)= 0.20344304 Iteration 92 RMS(Cart)= 0.00031070 RMS(Int)= 0.20107506 Iteration 93 RMS(Cart)= 0.00027913 RMS(Int)= 0.19894943 Iteration 94 RMS(Cart)= 0.00026377 RMS(Int)= 0.19693271 Iteration 95 RMS(Cart)= 0.00025518 RMS(Int)= 0.19496857 Iteration 96 RMS(Cart)= 0.00025012 RMS(Int)= 0.19302539 Iteration 97 RMS(Cart)= 0.00024722 RMS(Int)= 0.19108003 Iteration 98 RMS(Cart)= 0.00024583 RMS(Int)= 0.18911007 Iteration 99 RMS(Cart)= 0.00024561 RMS(Int)= 0.18708662 Iteration100 RMS(Cart)= 0.00024661 RMS(Int)= 0.18496102 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 4.30D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00635558 RMS(Int)= 0.05755113 Iteration 2 RMS(Cart)= 0.00244553 RMS(Int)= 0.05571642 Iteration 3 RMS(Cart)= 0.00217865 RMS(Int)= 0.05407189 Iteration 4 RMS(Cart)= 0.00199467 RMS(Int)= 0.05255779 Iteration 5 RMS(Cart)= 0.00185339 RMS(Int)= 0.05114359 Iteration 6 RMS(Cart)= 0.00173802 RMS(Int)= 0.04981088 Iteration 7 RMS(Cart)= 0.00164011 RMS(Int)= 0.04854738 Iteration 8 RMS(Cart)= 0.00154781 RMS(Int)= 0.04734816 Iteration 9 RMS(Cart)= 0.00146353 RMS(Int)= 0.04620742 Iteration 10 RMS(Cart)= 0.00138837 RMS(Int)= 0.04511907 Iteration 11 RMS(Cart)= 0.00132067 RMS(Int)= 0.04407814 Iteration 12 RMS(Cart)= 0.00125922 RMS(Int)= 0.04308045 Iteration 13 RMS(Cart)= 0.00120309 RMS(Int)= 0.04212248 Iteration 14 RMS(Cart)= 0.00114848 RMS(Int)= 0.04120505 Iteration 15 RMS(Cart)= 0.00109542 RMS(Int)= 0.04032852 Iteration 16 RMS(Cart)= 0.00104638 RMS(Int)= 0.03948989 Iteration 17 RMS(Cart)= 0.00100092 RMS(Int)= 0.03868645 Iteration 18 RMS(Cart)= 0.00095651 RMS(Int)= 0.03791815 Iteration 19 RMS(Cart)= 0.00091094 RMS(Int)= 0.03718674 Iteration 20 RMS(Cart)= 0.00086888 RMS(Int)= 0.03648937 Iteration 21 RMS(Cart)= 0.00082995 RMS(Int)= 0.03582350 Iteration 22 RMS(Cart)= 0.00079370 RMS(Int)= 0.03518698 Iteration 23 RMS(Cart)= 0.00075738 RMS(Int)= 0.03458047 Iteration 24 RMS(Cart)= 0.00072371 RMS(Int)= 0.03400174 Iteration 25 RMS(Cart)= 0.00069244 RMS(Int)= 0.03344878 Iteration 26 RMS(Cart)= 0.00066332 RMS(Int)= 0.03291977 Iteration 27 RMS(Cart)= 0.00063616 RMS(Int)= 0.03241309 Iteration 28 RMS(Cart)= 0.00061077 RMS(Int)= 0.03192724 Iteration 29 RMS(Cart)= 0.00058701 RMS(Int)= 0.03146089 Iteration 30 RMS(Cart)= 0.00056472 RMS(Int)= 0.03101278 Iteration 31 RMS(Cart)= 0.00054377 RMS(Int)= 0.03058181 Iteration 32 RMS(Cart)= 0.00052407 RMS(Int)= 0.03016694 Iteration 33 RMS(Cart)= 0.00050551 RMS(Int)= 0.02976723 Iteration 34 RMS(Cart)= 0.00048799 RMS(Int)= 0.02938181 Iteration 35 RMS(Cart)= 0.00047144 RMS(Int)= 0.02900986 Iteration 36 RMS(Cart)= 0.00045579 RMS(Int)= 0.02865067 Iteration 37 RMS(Cart)= 0.00044096 RMS(Int)= 0.02830353 Iteration 38 RMS(Cart)= 0.00042690 RMS(Int)= 0.02796782 Iteration 39 RMS(Cart)= 0.00041355 RMS(Int)= 0.02764295 Iteration 40 RMS(Cart)= 0.00040087 RMS(Int)= 0.02732836 Iteration 41 RMS(Cart)= 0.00038880 RMS(Int)= 0.02702356 Iteration 42 RMS(Cart)= 0.00037731 RMS(Int)= 0.02672807 Iteration 43 RMS(Cart)= 0.00036636 RMS(Int)= 0.02644144 Iteration 44 RMS(Cart)= 0.00035591 RMS(Int)= 0.02616326 Iteration 45 RMS(Cart)= 0.00034593 RMS(Int)= 0.02589314 Iteration 46 RMS(Cart)= 0.00033640 RMS(Int)= 0.02563072 Iteration 47 RMS(Cart)= 0.00032727 RMS(Int)= 0.02537566 Iteration 48 RMS(Cart)= 0.00031854 RMS(Int)= 0.02512764 Iteration 49 RMS(Cart)= 0.00031018 RMS(Int)= 0.02488635 Iteration 50 RMS(Cart)= 0.00030216 RMS(Int)= 0.02465153 Iteration 51 RMS(Cart)= 0.00029446 RMS(Int)= 0.02442289 Iteration 52 RMS(Cart)= 0.00028707 RMS(Int)= 0.02420019 Iteration 53 RMS(Cart)= 0.00027996 RMS(Int)= 0.02398320 Iteration 54 RMS(Cart)= 0.00027313 RMS(Int)= 0.02377169 Iteration 55 RMS(Cart)= 0.00026656 RMS(Int)= 0.02356544 Iteration 56 RMS(Cart)= 0.00026022 RMS(Int)= 0.02336426 Iteration 57 RMS(Cart)= 0.00025412 RMS(Int)= 0.02316797 Iteration 58 RMS(Cart)= 0.00024823 RMS(Int)= 0.02297638 Iteration 59 RMS(Cart)= 0.00006336 RMS(Int)= 0.02292758 Iteration 60 RMS(Cart)= 0.00006284 RMS(Int)= 0.02287919 Iteration 61 RMS(Cart)= 0.00006233 RMS(Int)= 0.02283120 Iteration 62 RMS(Cart)= 0.00006183 RMS(Int)= 0.02278361 Iteration 63 RMS(Cart)= 0.00006133 RMS(Int)= 0.02273641 Iteration 64 RMS(Cart)= 0.00006085 RMS(Int)= 0.02268959 Iteration 65 RMS(Cart)= 0.00006036 RMS(Int)= 0.02264316 Iteration 66 RMS(Cart)= 0.00005989 RMS(Int)= 0.02259711 Iteration 67 RMS(Cart)= 0.00005941 RMS(Int)= 0.02255143 Iteration 68 RMS(Cart)= 0.00005895 RMS(Int)= 0.02250611 Iteration 69 RMS(Cart)= 0.00005849 RMS(Int)= 0.02246116 Iteration 70 RMS(Cart)= 0.00005804 RMS(Int)= 0.02241656 Iteration 71 RMS(Cart)= 0.00005759 RMS(Int)= 0.02237232 Iteration 72 RMS(Cart)= 0.00005715 RMS(Int)= 0.02232843 Iteration 73 RMS(Cart)= 0.00005671 RMS(Int)= 0.02228488 Iteration 74 RMS(Cart)= 0.00005628 RMS(Int)= 0.02224167 Iteration 75 RMS(Cart)= 0.00005585 RMS(Int)= 0.02219880 Iteration 76 RMS(Cart)= 0.00005543 RMS(Int)= 0.02215626 Iteration 77 RMS(Cart)= 0.00005501 RMS(Int)= 0.02211406 Iteration 78 RMS(Cart)= 0.00005460 RMS(Int)= 0.02207217 Iteration 79 RMS(Cart)= 0.00005419 RMS(Int)= 0.02203061 Iteration 80 RMS(Cart)= 0.00005379 RMS(Int)= 0.02198936 Iteration 81 RMS(Cart)= 0.00005339 RMS(Int)= 0.02194843 Iteration 82 RMS(Cart)= 0.00005299 RMS(Int)= 0.02190780 Iteration 83 RMS(Cart)= 0.00005260 RMS(Int)= 0.02186748 Iteration 84 RMS(Cart)= 0.00005222 RMS(Int)= 0.02182746 Iteration 85 RMS(Cart)= 0.00005184 RMS(Int)= 0.02178775 Iteration 86 RMS(Cart)= 0.00005146 RMS(Int)= 0.02174832 Iteration 87 RMS(Cart)= 0.00005109 RMS(Int)= 0.02170919 Iteration 88 RMS(Cart)= 0.00005072 RMS(Int)= 0.02167035 Iteration 89 RMS(Cart)= 0.00005035 RMS(Int)= 0.02163179 Iteration 90 RMS(Cart)= 0.00004999 RMS(Int)= 0.02159351 Iteration 91 RMS(Cart)= 0.00004963 RMS(Int)= 0.02155551 Iteration 92 RMS(Cart)= 0.00004928 RMS(Int)= 0.02151779 Iteration 93 RMS(Cart)= 0.00004892 RMS(Int)= 0.02148033 Iteration 94 RMS(Cart)= 0.00004857 RMS(Int)= 0.02144315 Iteration 95 RMS(Cart)= 0.00004823 RMS(Int)= 0.02140623 Iteration 96 RMS(Cart)= 0.00004788 RMS(Int)= 0.02136956 Iteration 97 RMS(Cart)= 0.00004754 RMS(Int)= 0.02133316 Iteration 98 RMS(Cart)= 0.00004719 RMS(Int)= 0.02129699 Iteration 99 RMS(Cart)= 0.00004685 RMS(Int)= 0.02126107 Iteration100 RMS(Cart)= 0.00004650 RMS(Int)= 0.02122535 New curvilinear step not converged. ITry= 5 IFail=1 DXMaxC= 3.39D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00635391 RMS(Int)= 0.05391168 Iteration 2 RMS(Cart)= 0.00246404 RMS(Int)= 0.05207425 Iteration 3 RMS(Cart)= 0.00216135 RMS(Int)= 0.05045268 Iteration 4 RMS(Cart)= 0.00196569 RMS(Int)= 0.04896982 Iteration 5 RMS(Cart)= 0.00180976 RMS(Int)= 0.04759536 Iteration 6 RMS(Cart)= 0.00168270 RMS(Int)= 0.04630890 Iteration 7 RMS(Cart)= 0.00157641 RMS(Int)= 0.04509617 Iteration 8 RMS(Cart)= 0.00148502 RMS(Int)= 0.04394700 Iteration 9 RMS(Cart)= 0.00140489 RMS(Int)= 0.04285374 Iteration 10 RMS(Cart)= 0.00132959 RMS(Int)= 0.04181575 Iteration 11 RMS(Cart)= 0.00125984 RMS(Int)= 0.04083029 Iteration 12 RMS(Cart)= 0.00119647 RMS(Int)= 0.03989267 Iteration 13 RMS(Cart)= 0.00113856 RMS(Int)= 0.03899884 Iteration 14 RMS(Cart)= 0.00108221 RMS(Int)= 0.03814936 Iteration 15 RMS(Cart)= 0.00102599 RMS(Int)= 0.03734435 Iteration 16 RMS(Cart)= 0.00097457 RMS(Int)= 0.03658000 Iteration 17 RMS(Cart)= 0.00092739 RMS(Int)= 0.03585295 Iteration 18 RMS(Cart)= 0.00088111 RMS(Int)= 0.03516322 Iteration 19 RMS(Cart)= 0.00083821 RMS(Int)= 0.03450809 Iteration 20 RMS(Cart)= 0.00079867 RMS(Int)= 0.03388481 Iteration 21 RMS(Cart)= 0.00076213 RMS(Int)= 0.03329093 Iteration 22 RMS(Cart)= 0.00072827 RMS(Int)= 0.03272424 Iteration 23 RMS(Cart)= 0.00069683 RMS(Int)= 0.03218277 Iteration 24 RMS(Cart)= 0.00066757 RMS(Int)= 0.03166475 Iteration 25 RMS(Cart)= 0.00064028 RMS(Int)= 0.03116856 Iteration 26 RMS(Cart)= 0.00061477 RMS(Int)= 0.03069275 Iteration 27 RMS(Cart)= 0.00059090 RMS(Int)= 0.03023600 Iteration 28 RMS(Cart)= 0.00056852 RMS(Int)= 0.02979709 Iteration 29 RMS(Cart)= 0.00054749 RMS(Int)= 0.02937493 Iteration 30 RMS(Cart)= 0.00052771 RMS(Int)= 0.02896852 Iteration 31 RMS(Cart)= 0.00050907 RMS(Int)= 0.02857691 Iteration 32 RMS(Cart)= 0.00049149 RMS(Int)= 0.02819927 Iteration 33 RMS(Cart)= 0.00047488 RMS(Int)= 0.02783481 Iteration 34 RMS(Cart)= 0.00045916 RMS(Int)= 0.02748280 Iteration 35 RMS(Cart)= 0.00044428 RMS(Int)= 0.02714258 Iteration 36 RMS(Cart)= 0.00043018 RMS(Int)= 0.02681352 Iteration 37 RMS(Cart)= 0.00041678 RMS(Int)= 0.02649505 Iteration 38 RMS(Cart)= 0.00040406 RMS(Int)= 0.02618664 Iteration 39 RMS(Cart)= 0.00039195 RMS(Int)= 0.02588777 Iteration 40 RMS(Cart)= 0.00038043 RMS(Int)= 0.02559801 Iteration 41 RMS(Cart)= 0.00036944 RMS(Int)= 0.02531689 Iteration 42 RMS(Cart)= 0.00035896 RMS(Int)= 0.02504404 Iteration 43 RMS(Cart)= 0.00034896 RMS(Int)= 0.02477905 Iteration 44 RMS(Cart)= 0.00033940 RMS(Int)= 0.02452158 Iteration 45 RMS(Cart)= 0.00033026 RMS(Int)= 0.02427130 Iteration 46 RMS(Cart)= 0.00032151 RMS(Int)= 0.02402789 Iteration 47 RMS(Cart)= 0.00031313 RMS(Int)= 0.02379106 Iteration 48 RMS(Cart)= 0.00030510 RMS(Int)= 0.02356053 Iteration 49 RMS(Cart)= 0.00029740 RMS(Int)= 0.02333603 Iteration 50 RMS(Cart)= 0.00029000 RMS(Int)= 0.02311733 Iteration 51 RMS(Cart)= 0.00028290 RMS(Int)= 0.02290419 Iteration 52 RMS(Cart)= 0.00027608 RMS(Int)= 0.02269639 Iteration 53 RMS(Cart)= 0.00026951 RMS(Int)= 0.02249372 Iteration 54 RMS(Cart)= 0.00026320 RMS(Int)= 0.02229598 Iteration 55 RMS(Cart)= 0.00025712 RMS(Int)= 0.02210300 Iteration 56 RMS(Cart)= 0.00025126 RMS(Int)= 0.02191458 Iteration 57 RMS(Cart)= 0.00024562 RMS(Int)= 0.02173057 Iteration 58 RMS(Cart)= 0.00024017 RMS(Int)= 0.02155081 Iteration 59 RMS(Cart)= 0.00023492 RMS(Int)= 0.02137514 Iteration 60 RMS(Cart)= 0.00022985 RMS(Int)= 0.02120342 Iteration 61 RMS(Cart)= 0.00022495 RMS(Int)= 0.02103551 Iteration 62 RMS(Cart)= 0.00022022 RMS(Int)= 0.02087128 Iteration 63 RMS(Cart)= 0.00021564 RMS(Int)= 0.02071061 Iteration 64 RMS(Cart)= 0.00021122 RMS(Int)= 0.02055338 Iteration 65 RMS(Cart)= 0.00020693 RMS(Int)= 0.02039948 Iteration 66 RMS(Cart)= 0.00020279 RMS(Int)= 0.02024880 Iteration 67 RMS(Cart)= 0.00019877 RMS(Int)= 0.02010123 Iteration 68 RMS(Cart)= 0.00019488 RMS(Int)= 0.01995668 Iteration 69 RMS(Cart)= 0.00019111 RMS(Int)= 0.01981504 Iteration 70 RMS(Cart)= 0.00018746 RMS(Int)= 0.01967624 Iteration 71 RMS(Cart)= 0.00018391 RMS(Int)= 0.01954019 Iteration 72 RMS(Cart)= 0.00018046 RMS(Int)= 0.01940680 Iteration 73 RMS(Cart)= 0.00017712 RMS(Int)= 0.01927599 Iteration 74 RMS(Cart)= 0.00017387 RMS(Int)= 0.01914770 Iteration 75 RMS(Cart)= 0.00017072 RMS(Int)= 0.01902183 Iteration 76 RMS(Cart)= 0.00016765 RMS(Int)= 0.01889834 Iteration 77 RMS(Cart)= 0.00016467 RMS(Int)= 0.01877714 Iteration 78 RMS(Cart)= 0.00016177 RMS(Int)= 0.01865818 Iteration 79 RMS(Cart)= 0.00015894 RMS(Int)= 0.01854139 Iteration 80 RMS(Cart)= 0.00015619 RMS(Int)= 0.01842672 Iteration 81 RMS(Cart)= 0.00003394 RMS(Int)= 0.01840184 Iteration 82 RMS(Cart)= 0.00003377 RMS(Int)= 0.01837710 Iteration 83 RMS(Cart)= 0.00003359 RMS(Int)= 0.01835250 Iteration 84 RMS(Cart)= 0.00003341 RMS(Int)= 0.01832803 Iteration 85 RMS(Cart)= 0.00003324 RMS(Int)= 0.01830369 Iteration 86 RMS(Cart)= 0.00003306 RMS(Int)= 0.01827949 Iteration 87 RMS(Cart)= 0.00003289 RMS(Int)= 0.01825541 Iteration 88 RMS(Cart)= 0.00003272 RMS(Int)= 0.01823146 Iteration 89 RMS(Cart)= 0.00003255 RMS(Int)= 0.01820765 Iteration 90 RMS(Cart)= 0.00003238 RMS(Int)= 0.01818395 Iteration 91 RMS(Cart)= 0.00003222 RMS(Int)= 0.01816039 Iteration 92 RMS(Cart)= 0.00003205 RMS(Int)= 0.01813695 Iteration 93 RMS(Cart)= 0.00003189 RMS(Int)= 0.01811363 Iteration 94 RMS(Cart)= 0.00003173 RMS(Int)= 0.01809044 Iteration 95 RMS(Cart)= 0.00003157 RMS(Int)= 0.01806737 Iteration 96 RMS(Cart)= 0.00003141 RMS(Int)= 0.01804442 Iteration 97 RMS(Cart)= 0.00003125 RMS(Int)= 0.01802158 Iteration 98 RMS(Cart)= 0.00003109 RMS(Int)= 0.01799887 Iteration 99 RMS(Cart)= 0.00003094 RMS(Int)= 0.01797628 Iteration100 RMS(Cart)= 0.00003078 RMS(Int)= 0.01795380 New curvilinear step not converged. ITry= 6 IFail=1 DXMaxC= 3.34D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00635589 RMS(Int)= 0.05035111 Iteration 2 RMS(Cart)= 0.00251465 RMS(Int)= 0.04848643 Iteration 3 RMS(Cart)= 0.00213642 RMS(Int)= 0.04688877 Iteration 4 RMS(Cart)= 0.00190891 RMS(Int)= 0.04545072 Iteration 5 RMS(Cart)= 0.00174657 RMS(Int)= 0.04412615 Iteration 6 RMS(Cart)= 0.00161840 RMS(Int)= 0.04289318 Iteration 7 RMS(Cart)= 0.00150980 RMS(Int)= 0.04174031 Iteration 8 RMS(Cart)= 0.00141585 RMS(Int)= 0.04065685 Iteration 9 RMS(Cart)= 0.00133327 RMS(Int)= 0.03963448 Iteration 10 RMS(Cart)= 0.00125779 RMS(Int)= 0.03867044 Iteration 11 RMS(Cart)= 0.00118391 RMS(Int)= 0.03776347 Iteration 12 RMS(Cart)= 0.00111687 RMS(Int)= 0.03690826 Iteration 13 RMS(Cart)= 0.00105456 RMS(Int)= 0.03610171 Iteration 14 RMS(Cart)= 0.00099646 RMS(Int)= 0.03534095 Iteration 15 RMS(Cart)= 0.00094357 RMS(Int)= 0.03462181 Iteration 16 RMS(Cart)= 0.00089524 RMS(Int)= 0.03394063 Iteration 17 RMS(Cart)= 0.00085093 RMS(Int)= 0.03329419 Iteration 18 RMS(Cart)= 0.00081018 RMS(Int)= 0.03267966 Iteration 19 RMS(Cart)= 0.00077260 RMS(Int)= 0.03209451 Iteration 20 RMS(Cart)= 0.00073783 RMS(Int)= 0.03153650 Iteration 21 RMS(Cart)= 0.00070560 RMS(Int)= 0.03100362 Iteration 22 RMS(Cart)= 0.00067565 RMS(Int)= 0.03049406 Iteration 23 RMS(Cart)= 0.00064775 RMS(Int)= 0.03000619 Iteration 24 RMS(Cart)= 0.00062172 RMS(Int)= 0.02953855 Iteration 25 RMS(Cart)= 0.00059737 RMS(Int)= 0.02908980 Iteration 26 RMS(Cart)= 0.00057456 RMS(Int)= 0.02865872 Iteration 27 RMS(Cart)= 0.00055316 RMS(Int)= 0.02824421 Iteration 28 RMS(Cart)= 0.00053304 RMS(Int)= 0.02784526 Iteration 29 RMS(Cart)= 0.00051410 RMS(Int)= 0.02746095 Iteration 30 RMS(Cart)= 0.00049624 RMS(Int)= 0.02709042 Iteration 31 RMS(Cart)= 0.00047939 RMS(Int)= 0.02673288 Iteration 32 RMS(Cart)= 0.00046345 RMS(Int)= 0.02638763 Iteration 33 RMS(Cart)= 0.00044837 RMS(Int)= 0.02605399 Iteration 34 RMS(Cart)= 0.00043407 RMS(Int)= 0.02573134 Iteration 35 RMS(Cart)= 0.00042051 RMS(Int)= 0.02541912 Iteration 36 RMS(Cart)= 0.00040762 RMS(Int)= 0.02511679 Iteration 37 RMS(Cart)= 0.00039538 RMS(Int)= 0.02482386 Iteration 38 RMS(Cart)= 0.00038372 RMS(Int)= 0.02453987 Iteration 39 RMS(Cart)= 0.00037261 RMS(Int)= 0.02426438 Iteration 40 RMS(Cart)= 0.00036202 RMS(Int)= 0.02399701 Iteration 41 RMS(Cart)= 0.00035191 RMS(Int)= 0.02373737 Iteration 42 RMS(Cart)= 0.00034226 RMS(Int)= 0.02348511 Iteration 43 RMS(Cart)= 0.00033303 RMS(Int)= 0.02323991 Iteration 44 RMS(Cart)= 0.00032419 RMS(Int)= 0.02300145 Iteration 45 RMS(Cart)= 0.00031574 RMS(Int)= 0.02276945 Iteration 46 RMS(Cart)= 0.00030763 RMS(Int)= 0.02254362 Iteration 47 RMS(Cart)= 0.00029986 RMS(Int)= 0.02232372 Iteration 48 RMS(Cart)= 0.00029240 RMS(Int)= 0.02210950 Iteration 49 RMS(Cart)= 0.00028524 RMS(Int)= 0.02190073 Iteration 50 RMS(Cart)= 0.00027836 RMS(Int)= 0.02169719 Iteration 51 RMS(Cart)= 0.00027174 RMS(Int)= 0.02149869 Iteration 52 RMS(Cart)= 0.00026538 RMS(Int)= 0.02130502 Iteration 53 RMS(Cart)= 0.00025925 RMS(Int)= 0.02111600 Iteration 54 RMS(Cart)= 0.00025335 RMS(Int)= 0.02093146 Iteration 55 RMS(Cart)= 0.00024767 RMS(Int)= 0.02075124 Iteration 56 RMS(Cart)= 0.00024219 RMS(Int)= 0.02057517 Iteration 57 RMS(Cart)= 0.00023690 RMS(Int)= 0.02040312 Iteration 58 RMS(Cart)= 0.00023179 RMS(Int)= 0.02023492 Iteration 59 RMS(Cart)= 0.00022686 RMS(Int)= 0.02007046 Iteration 60 RMS(Cart)= 0.00022210 RMS(Int)= 0.01990961 Iteration 61 RMS(Cart)= 0.00021750 RMS(Int)= 0.01975223 Iteration 62 RMS(Cart)= 0.00021305 RMS(Int)= 0.01959822 Iteration 63 RMS(Cart)= 0.00020874 RMS(Int)= 0.01944747 Iteration 64 RMS(Cart)= 0.00020457 RMS(Int)= 0.01929986 Iteration 65 RMS(Cart)= 0.00020054 RMS(Int)= 0.01915529 Iteration 66 RMS(Cart)= 0.00019663 RMS(Int)= 0.01901368 Iteration 67 RMS(Cart)= 0.00019285 RMS(Int)= 0.01887491 Iteration 68 RMS(Cart)= 0.00018918 RMS(Int)= 0.01873892 Iteration 69 RMS(Cart)= 0.00018562 RMS(Int)= 0.01860561 Iteration 70 RMS(Cart)= 0.00018216 RMS(Int)= 0.01847490 Iteration 71 RMS(Cart)= 0.00017881 RMS(Int)= 0.01834671 Iteration 72 RMS(Cart)= 0.00017556 RMS(Int)= 0.01822097 Iteration 73 RMS(Cart)= 0.00017240 RMS(Int)= 0.01809761 Iteration 74 RMS(Cart)= 0.00016933 RMS(Int)= 0.01797655 Iteration 75 RMS(Cart)= 0.00016635 RMS(Int)= 0.01785773 Iteration 76 RMS(Cart)= 0.00016345 RMS(Int)= 0.01774109 Iteration 77 RMS(Cart)= 0.00016063 RMS(Int)= 0.01762657 Iteration 78 RMS(Cart)= 0.00015789 RMS(Int)= 0.01751410 Iteration 79 RMS(Cart)= 0.00015522 RMS(Int)= 0.01740364 Iteration 80 RMS(Cart)= 0.00015263 RMS(Int)= 0.01729512 Iteration 81 RMS(Cart)= 0.00015010 RMS(Int)= 0.01718849 Iteration 82 RMS(Cart)= 0.00014764 RMS(Int)= 0.01708371 Iteration 83 RMS(Cart)= 0.00014524 RMS(Int)= 0.01698072 Iteration 84 RMS(Cart)= 0.00014291 RMS(Int)= 0.01687948 Iteration 85 RMS(Cart)= 0.00014063 RMS(Int)= 0.01677995 Iteration 86 RMS(Cart)= 0.00013842 RMS(Int)= 0.01668207 Iteration 87 RMS(Cart)= 0.00013625 RMS(Int)= 0.01658581 Iteration 88 RMS(Cart)= 0.00013414 RMS(Int)= 0.01649113 Iteration 89 RMS(Cart)= 0.00013209 RMS(Int)= 0.01639798 Iteration 90 RMS(Cart)= 0.00013008 RMS(Int)= 0.01630633 Iteration 91 RMS(Cart)= 0.00012812 RMS(Int)= 0.01621614 Iteration 92 RMS(Cart)= 0.00012620 RMS(Int)= 0.01612739 Iteration 93 RMS(Cart)= 0.00012434 RMS(Int)= 0.01604002 Iteration 94 RMS(Cart)= 0.00012251 RMS(Int)= 0.01595402 Iteration 95 RMS(Cart)= 0.00012073 RMS(Int)= 0.01586934 Iteration 96 RMS(Cart)= 0.00011899 RMS(Int)= 0.01578596 Iteration 97 RMS(Cart)= 0.00011729 RMS(Int)= 0.01570384 Iteration 98 RMS(Cart)= 0.00011562 RMS(Int)= 0.01562297 Iteration 99 RMS(Cart)= 0.00011400 RMS(Int)= 0.01554330 Iteration100 RMS(Cart)= 0.00011241 RMS(Int)= 0.01546482 New curvilinear step not converged. ITry= 7 IFail=1 DXMaxC= 3.25D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00709487 RMS(Int)= 0.04635014 Iteration 2 RMS(Cart)= 0.00246975 RMS(Int)= 0.04451829 Iteration 3 RMS(Cart)= 0.00206822 RMS(Int)= 0.04297783 Iteration 4 RMS(Cart)= 0.00182872 RMS(Int)= 0.04161199 Iteration 5 RMS(Cart)= 0.00165743 RMS(Int)= 0.04037137 Iteration 6 RMS(Cart)= 0.00152590 RMS(Int)= 0.03922980 Iteration 7 RMS(Cart)= 0.00141141 RMS(Int)= 0.03817451 Iteration 8 RMS(Cart)= 0.00131124 RMS(Int)= 0.03719507 Iteration 9 RMS(Cart)= 0.00122351 RMS(Int)= 0.03628310 Iteration 10 RMS(Cart)= 0.00114562 RMS(Int)= 0.03543088 Iteration 11 RMS(Cart)= 0.00107602 RMS(Int)= 0.03463196 Iteration 12 RMS(Cart)= 0.00101348 RMS(Int)= 0.03388084 Iteration 13 RMS(Cart)= 0.00095699 RMS(Int)= 0.03317281 Iteration 14 RMS(Cart)= 0.00090573 RMS(Int)= 0.03250383 Iteration 15 RMS(Cart)= 0.00085903 RMS(Int)= 0.03187035 Iteration 16 RMS(Cart)= 0.00081633 RMS(Int)= 0.03126930 Iteration 17 RMS(Cart)= 0.00077713 RMS(Int)= 0.03069797 Iteration 18 RMS(Cart)= 0.00074104 RMS(Int)= 0.03015396 Iteration 19 RMS(Cart)= 0.00070771 RMS(Int)= 0.02963516 Iteration 20 RMS(Cart)= 0.00067686 RMS(Int)= 0.02913966 Iteration 21 RMS(Cart)= 0.00064821 RMS(Int)= 0.02866576 Iteration 22 RMS(Cart)= 0.00062156 RMS(Int)= 0.02821195 Iteration 23 RMS(Cart)= 0.00059671 RMS(Int)= 0.02777684 Iteration 24 RMS(Cart)= 0.00057348 RMS(Int)= 0.02735919 Iteration 25 RMS(Cart)= 0.00055174 RMS(Int)= 0.02695788 Iteration 26 RMS(Cart)= 0.00053134 RMS(Int)= 0.02657187 Iteration 27 RMS(Cart)= 0.00051217 RMS(Int)= 0.02620023 Iteration 28 RMS(Cart)= 0.00049413 RMS(Int)= 0.02584210 Iteration 29 RMS(Cart)= 0.00047713 RMS(Int)= 0.02549669 Iteration 30 RMS(Cart)= 0.00046109 RMS(Int)= 0.02516327 Iteration 31 RMS(Cart)= 0.00044592 RMS(Int)= 0.02484119 Iteration 32 RMS(Cart)= 0.00043156 RMS(Int)= 0.02452983 Iteration 33 RMS(Cart)= 0.00041795 RMS(Int)= 0.02422861 Iteration 34 RMS(Cart)= 0.00040504 RMS(Int)= 0.02393701 Iteration 35 RMS(Cart)= 0.00039278 RMS(Int)= 0.02365455 Iteration 36 RMS(Cart)= 0.00038112 RMS(Int)= 0.02338076 Iteration 37 RMS(Cart)= 0.00037002 RMS(Int)= 0.02311522 Iteration 38 RMS(Cart)= 0.00035944 RMS(Int)= 0.02285755 Iteration 39 RMS(Cart)= 0.00034935 RMS(Int)= 0.02260737 Iteration 40 RMS(Cart)= 0.00033972 RMS(Int)= 0.02236433 Iteration 41 RMS(Cart)= 0.00033052 RMS(Int)= 0.02212811 Iteration 42 RMS(Cart)= 0.00032172 RMS(Int)= 0.02189842 Iteration 43 RMS(Cart)= 0.00031330 RMS(Int)= 0.02167496 Iteration 44 RMS(Cart)= 0.00030524 RMS(Int)= 0.02145747 Iteration 45 RMS(Cart)= 0.00029751 RMS(Int)= 0.02124570 Iteration 46 RMS(Cart)= 0.00029010 RMS(Int)= 0.02103941 Iteration 47 RMS(Cart)= 0.00028298 RMS(Int)= 0.02083838 Iteration 48 RMS(Cart)= 0.00027614 RMS(Int)= 0.02064240 Iteration 49 RMS(Cart)= 0.00026957 RMS(Int)= 0.02045127 Iteration 50 RMS(Cart)= 0.00026326 RMS(Int)= 0.02026479 Iteration 51 RMS(Cart)= 0.00025718 RMS(Int)= 0.02008280 Iteration 52 RMS(Cart)= 0.00025132 RMS(Int)= 0.01990513 Iteration 53 RMS(Cart)= 0.00024568 RMS(Int)= 0.01973161 Iteration 54 RMS(Cart)= 0.00024025 RMS(Int)= 0.01956209 Iteration 55 RMS(Cart)= 0.00023500 RMS(Int)= 0.01939643 Iteration 56 RMS(Cart)= 0.00022994 RMS(Int)= 0.01923449 Iteration 57 RMS(Cart)= 0.00022506 RMS(Int)= 0.01907614 Iteration 58 RMS(Cart)= 0.00022034 RMS(Int)= 0.01892126 Iteration 59 RMS(Cart)= 0.00021578 RMS(Int)= 0.01876973 Iteration 60 RMS(Cart)= 0.00021137 RMS(Int)= 0.01862143 Iteration 61 RMS(Cart)= 0.00020710 RMS(Int)= 0.01847626 Iteration 62 RMS(Cart)= 0.00020298 RMS(Int)= 0.01833412 Iteration 63 RMS(Cart)= 0.00019898 RMS(Int)= 0.01819491 Iteration 64 RMS(Cart)= 0.00019511 RMS(Int)= 0.01805853 Iteration 65 RMS(Cart)= 0.00019136 RMS(Int)= 0.01792490 Iteration 66 RMS(Cart)= 0.00018773 RMS(Int)= 0.01779393 Iteration 67 RMS(Cart)= 0.00018420 RMS(Int)= 0.01766554 Iteration 68 RMS(Cart)= 0.00018079 RMS(Int)= 0.01753964 Iteration 69 RMS(Cart)= 0.00017747 RMS(Int)= 0.01741618 Iteration 70 RMS(Cart)= 0.00017425 RMS(Int)= 0.01729506 Iteration 71 RMS(Cart)= 0.00017112 RMS(Int)= 0.01717623 Iteration 72 RMS(Cart)= 0.00016809 RMS(Int)= 0.01705961 Iteration 73 RMS(Cart)= 0.00016514 RMS(Int)= 0.01694515 Iteration 74 RMS(Cart)= 0.00016227 RMS(Int)= 0.01683278 Iteration 75 RMS(Cart)= 0.00015948 RMS(Int)= 0.01672244 Iteration 76 RMS(Cart)= 0.00015677 RMS(Int)= 0.01661409 Iteration 77 RMS(Cart)= 0.00015413 RMS(Int)= 0.01650765 Iteration 78 RMS(Cart)= 0.00015156 RMS(Int)= 0.01640308 Iteration 79 RMS(Cart)= 0.00014906 RMS(Int)= 0.01630034 Iteration 80 RMS(Cart)= 0.00014663 RMS(Int)= 0.01619936 Iteration 81 RMS(Cart)= 0.00014426 RMS(Int)= 0.01610011 Iteration 82 RMS(Cart)= 0.00014195 RMS(Int)= 0.01600254 Iteration 83 RMS(Cart)= 0.00013969 RMS(Int)= 0.01590661 Iteration 84 RMS(Cart)= 0.00013750 RMS(Int)= 0.01581227 Iteration 85 RMS(Cart)= 0.00013536 RMS(Int)= 0.01571948 Iteration 86 RMS(Cart)= 0.00013328 RMS(Int)= 0.01562821 Iteration 87 RMS(Cart)= 0.00013124 RMS(Int)= 0.01553841 Iteration 88 RMS(Cart)= 0.00012925 RMS(Int)= 0.01545006 Iteration 89 RMS(Cart)= 0.00012732 RMS(Int)= 0.01536311 Iteration 90 RMS(Cart)= 0.00012542 RMS(Int)= 0.01527753 Iteration 91 RMS(Cart)= 0.00012358 RMS(Int)= 0.01519329 Iteration 92 RMS(Cart)= 0.00012177 RMS(Int)= 0.01511036 Iteration 93 RMS(Cart)= 0.00012001 RMS(Int)= 0.01502870 Iteration 94 RMS(Cart)= 0.00011829 RMS(Int)= 0.01494829 Iteration 95 RMS(Cart)= 0.00011661 RMS(Int)= 0.01486910 Iteration 96 RMS(Cart)= 0.00011496 RMS(Int)= 0.01479109 Iteration 97 RMS(Cart)= 0.00011335 RMS(Int)= 0.01471425 Iteration 98 RMS(Cart)= 0.00011178 RMS(Int)= 0.01463855 Iteration 99 RMS(Cart)= 0.00011024 RMS(Int)= 0.01456395 Iteration100 RMS(Cart)= 0.00010874 RMS(Int)= 0.01449044 New curvilinear step not converged. ITry= 8 IFail=1 DXMaxC= 3.06D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01057655 RMS(Int)= 0.04046252 Iteration 2 RMS(Cart)= 0.00233437 RMS(Int)= 0.03875960 Iteration 3 RMS(Cart)= 0.00197041 RMS(Int)= 0.03732592 Iteration 4 RMS(Cart)= 0.00174438 RMS(Int)= 0.03606058 Iteration 5 RMS(Cart)= 0.00156276 RMS(Int)= 0.03493011 Iteration 6 RMS(Cart)= 0.00141374 RMS(Int)= 0.03391001 Iteration 7 RMS(Cart)= 0.00128932 RMS(Int)= 0.03298184 Iteration 8 RMS(Cart)= 0.00118393 RMS(Int)= 0.03213138 Iteration 9 RMS(Cart)= 0.00109354 RMS(Int)= 0.03134743 Iteration 10 RMS(Cart)= 0.00101519 RMS(Int)= 0.03062105 Iteration 11 RMS(Cart)= 0.00094663 RMS(Int)= 0.02994494 Iteration 12 RMS(Cart)= 0.00088615 RMS(Int)= 0.02931311 Iteration 13 RMS(Cart)= 0.00083242 RMS(Int)= 0.02872057 Iteration 14 RMS(Cart)= 0.00078436 RMS(Int)= 0.02816312 Iteration 15 RMS(Cart)= 0.00074115 RMS(Int)= 0.02763719 Iteration 16 RMS(Cart)= 0.00070207 RMS(Int)= 0.02713971 Iteration 17 RMS(Cart)= 0.00066658 RMS(Int)= 0.02666806 Iteration 18 RMS(Cart)= 0.00063421 RMS(Int)= 0.02621993 Iteration 19 RMS(Cart)= 0.00060456 RMS(Int)= 0.02579333 Iteration 20 RMS(Cart)= 0.00057731 RMS(Int)= 0.02538649 Iteration 21 RMS(Cart)= 0.00055219 RMS(Int)= 0.02499786 Iteration 22 RMS(Cart)= 0.00052895 RMS(Int)= 0.02462605 Iteration 23 RMS(Cart)= 0.00050740 RMS(Int)= 0.02426983 Iteration 24 RMS(Cart)= 0.00048736 RMS(Int)= 0.02392809 Iteration 25 RMS(Cart)= 0.00046868 RMS(Int)= 0.02359983 Iteration 26 RMS(Cart)= 0.00045123 RMS(Int)= 0.02328418 Iteration 27 RMS(Cart)= 0.00043489 RMS(Int)= 0.02298030 Iteration 28 RMS(Cart)= 0.00041956 RMS(Int)= 0.02268746 Iteration 29 RMS(Cart)= 0.00040516 RMS(Int)= 0.02240500 Iteration 30 RMS(Cart)= 0.00039159 RMS(Int)= 0.02213229 Iteration 31 RMS(Cart)= 0.00037880 RMS(Int)= 0.02186878 Iteration 32 RMS(Cart)= 0.00036672 RMS(Int)= 0.02161394 Iteration 33 RMS(Cart)= 0.00035530 RMS(Int)= 0.02136731 Iteration 34 RMS(Cart)= 0.00034448 RMS(Int)= 0.02112845 Iteration 35 RMS(Cart)= 0.00033421 RMS(Int)= 0.02089695 Iteration 36 RMS(Cart)= 0.00032446 RMS(Int)= 0.02067243 Iteration 37 RMS(Cart)= 0.00031519 RMS(Int)= 0.02045455 Iteration 38 RMS(Cart)= 0.00030637 RMS(Int)= 0.02024299 Iteration 39 RMS(Cart)= 0.00029797 RMS(Int)= 0.02003744 Iteration 40 RMS(Cart)= 0.00028995 RMS(Int)= 0.01983763 Iteration 41 RMS(Cart)= 0.00028229 RMS(Int)= 0.01964329 Iteration 42 RMS(Cart)= 0.00027497 RMS(Int)= 0.01945417 Iteration 43 RMS(Cart)= 0.00026797 RMS(Int)= 0.01927005 Iteration 44 RMS(Cart)= 0.00026127 RMS(Int)= 0.01909071 Iteration 45 RMS(Cart)= 0.00025485 RMS(Int)= 0.01891596 Iteration 46 RMS(Cart)= 0.00024869 RMS(Int)= 0.01874559 Iteration 47 RMS(Cart)= 0.00024278 RMS(Int)= 0.01857943 Iteration 48 RMS(Cart)= 0.00023711 RMS(Int)= 0.01841732 Iteration 49 RMS(Cart)= 0.00023165 RMS(Int)= 0.01825909 Iteration 50 RMS(Cart)= 0.00022640 RMS(Int)= 0.01810459 Iteration 51 RMS(Cart)= 0.00022136 RMS(Int)= 0.01795368 Iteration 52 RMS(Cart)= 0.00021649 RMS(Int)= 0.01780623 Iteration 53 RMS(Cart)= 0.00021181 RMS(Int)= 0.01766211 Iteration 54 RMS(Cart)= 0.00020729 RMS(Int)= 0.01752119 Iteration 55 RMS(Cart)= 0.00020293 RMS(Int)= 0.01738337 Iteration 56 RMS(Cart)= 0.00019873 RMS(Int)= 0.01724854 Iteration 57 RMS(Cart)= 0.00019466 RMS(Int)= 0.01711658 Iteration 58 RMS(Cart)= 0.00019074 RMS(Int)= 0.01698741 Iteration 59 RMS(Cart)= 0.00018694 RMS(Int)= 0.01686093 Iteration 60 RMS(Cart)= 0.00018327 RMS(Int)= 0.01673705 Iteration 61 RMS(Cart)= 0.00017972 RMS(Int)= 0.01661569 Iteration 62 RMS(Cart)= 0.00017628 RMS(Int)= 0.01649675 Iteration 63 RMS(Cart)= 0.00017295 RMS(Int)= 0.01638018 Iteration 64 RMS(Cart)= 0.00016972 RMS(Int)= 0.01626588 Iteration 65 RMS(Cart)= 0.00016659 RMS(Int)= 0.01615380 Iteration 66 RMS(Cart)= 0.00016356 RMS(Int)= 0.01604387 Iteration 67 RMS(Cart)= 0.00016062 RMS(Int)= 0.01593601 Iteration 68 RMS(Cart)= 0.00015776 RMS(Int)= 0.01583016 Iteration 69 RMS(Cart)= 0.00015499 RMS(Int)= 0.01572628 Iteration 70 RMS(Cart)= 0.00015229 RMS(Int)= 0.01562430 Iteration 71 RMS(Cart)= 0.00014968 RMS(Int)= 0.01552416 Iteration 72 RMS(Cart)= 0.00014713 RMS(Int)= 0.01542581 Iteration 73 RMS(Cart)= 0.00014466 RMS(Int)= 0.01532921 Iteration 74 RMS(Cart)= 0.00014226 RMS(Int)= 0.01523431 Iteration 75 RMS(Cart)= 0.00013992 RMS(Int)= 0.01514105 Iteration 76 RMS(Cart)= 0.00013764 RMS(Int)= 0.01504939 Iteration 77 RMS(Cart)= 0.00013542 RMS(Int)= 0.01495929 Iteration 78 RMS(Cart)= 0.00013326 RMS(Int)= 0.01487072 Iteration 79 RMS(Cart)= 0.00013116 RMS(Int)= 0.01478362 Iteration 80 RMS(Cart)= 0.00012911 RMS(Int)= 0.01469796 Iteration 81 RMS(Cart)= 0.00012711 RMS(Int)= 0.01461370 Iteration 82 RMS(Cart)= 0.00012517 RMS(Int)= 0.01453082 Iteration 83 RMS(Cart)= 0.00012327 RMS(Int)= 0.01444926 Iteration 84 RMS(Cart)= 0.00012142 RMS(Int)= 0.01436900 Iteration 85 RMS(Cart)= 0.00011961 RMS(Int)= 0.01429002 Iteration 86 RMS(Cart)= 0.00011785 RMS(Int)= 0.01421226 Iteration 87 RMS(Cart)= 0.00011613 RMS(Int)= 0.01413572 Iteration 88 RMS(Cart)= 0.00011445 RMS(Int)= 0.01406035 Iteration 89 RMS(Cart)= 0.00011281 RMS(Int)= 0.01398613 Iteration 90 RMS(Cart)= 0.00011120 RMS(Int)= 0.01391304 Iteration 91 RMS(Cart)= 0.00010964 RMS(Int)= 0.01384104 Iteration 92 RMS(Cart)= 0.00010811 RMS(Int)= 0.01377011 Iteration 93 RMS(Cart)= 0.00010661 RMS(Int)= 0.01370023 Iteration 94 RMS(Cart)= 0.00010515 RMS(Int)= 0.01363137 Iteration 95 RMS(Cart)= 0.00010372 RMS(Int)= 0.01356351 Iteration 96 RMS(Cart)= 0.00010232 RMS(Int)= 0.01349662 Iteration 97 RMS(Cart)= 0.00010095 RMS(Int)= 0.01343070 Iteration 98 RMS(Cart)= 0.00009961 RMS(Int)= 0.01336570 Iteration 99 RMS(Cart)= 0.00009831 RMS(Int)= 0.01330163 Iteration100 RMS(Cart)= 0.00009702 RMS(Int)= 0.01323844 New curvilinear step not converged. ITry= 9 IFail=1 DXMaxC= 2.90D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01973322 RMS(Int)= 0.03077167 Iteration 2 RMS(Cart)= 0.01337559 RMS(Int)= 0.02155224 Iteration 3 RMS(Cart)= 0.01508805 RMS(Int)= 0.01171230 Iteration 4 RMS(Cart)= 0.01579240 RMS(Int)= 0.00507840 Iteration 5 RMS(Cart)= 0.00027551 RMS(Int)= 0.00488231 Iteration 6 RMS(Cart)= 0.00002903 RMS(Int)= 0.00488222 Iteration 7 RMS(Cart)= 0.00000081 RMS(Int)= 0.00488222 ITry=10 IFail=0 DXMaxC= 3.68D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.09612 -0.00930 0.05199 -0.04194 0.04692 3.14304 R2 3.14023 0.00358 0.05526 0.00083 0.05691 3.19714 R3 3.00843 -0.00717 0.00553 -0.01868 -0.00093 3.00750 R4 2.08885 -0.00609 -0.00543 -0.01871 -0.00730 2.08155 R5 2.60964 -0.00956 0.01486 -0.01038 0.01331 2.62295 R6 2.70203 -0.00958 0.05076 -0.00940 0.05408 2.75610 R7 2.71020 -0.00816 0.04595 -0.00439 0.04568 2.75587 R8 2.04579 0.00268 -0.01373 0.00799 -0.01293 2.03287 R9 2.75604 -0.01537 0.05483 -0.01556 0.05390 2.80994 R10 2.57880 -0.00574 0.04964 0.00345 0.04995 2.62875 R11 2.57822 -0.00614 0.04949 0.00299 0.04982 2.62804 R12 2.71386 -0.00934 0.04716 -0.00539 0.04714 2.76100 R13 2.50789 -0.00819 0.03121 -0.00309 0.03094 2.53883 R14 2.69835 -0.01025 0.04634 -0.00945 0.04540 2.74375 R15 2.05259 0.00174 -0.01280 0.00680 -0.01212 2.04047 R16 2.50690 -0.00761 0.03116 -0.00252 0.03088 2.53778 R17 2.05257 0.00173 -0.01269 0.00679 -0.01201 2.04056 R18 2.60375 -0.00934 0.01806 -0.00954 0.01697 2.62073 R19 2.04548 0.00281 -0.01320 0.00803 -0.01239 2.03309 R20 2.86173 -0.00465 0.00969 -0.00508 0.01334 2.87507 R21 2.90741 0.00187 0.00449 0.00869 0.00400 2.91142 R22 2.99457 -0.00599 0.02846 -0.01946 0.02329 3.01786 R23 2.05731 0.00441 -0.01780 0.01327 -0.01647 2.04084 R24 2.78445 -0.00174 0.01529 -0.00454 0.01487 2.79932 R25 2.06533 0.00248 -0.01448 0.00778 -0.01371 2.05163 R26 2.09100 0.00081 -0.00592 0.00272 -0.00565 2.08536 R27 2.76279 -0.00835 0.00107 -0.01893 -0.00099 2.76181 R28 1.92499 0.00030 -0.00124 0.00081 -0.00116 1.92383 R29 2.08157 0.00212 -0.00930 0.00675 -0.00863 2.07294 R30 2.06547 0.00227 -0.01973 0.00788 -0.01895 2.04653 R31 2.06488 0.00287 -0.01781 0.00917 -0.01689 2.04799 R32 2.06377 0.00124 -0.01649 0.00527 -0.01596 2.04781 A1 1.94600 0.00215 -0.09551 0.01798 -0.09873 1.84726 A2 1.59953 0.00490 0.04131 0.02612 0.05261 1.65214 A3 1.36057 0.02138 0.06297 0.17305 0.11611 1.47668 A4 1.63967 0.00263 0.00997 0.01294 0.01096 1.65063 A5 1.43714 0.00744 0.04030 0.06588 0.04965 1.48679 A6 2.90872 0.03421 0.18893 0.26118 0.21774 3.12646 A7 2.16605 0.00558 -0.01331 0.02619 -0.00910 2.15695 A8 1.98621 -0.00428 -0.01039 -0.02437 -0.01859 1.96762 A9 2.12729 -0.00150 0.02173 -0.00320 0.02267 2.14995 A10 2.06468 0.00119 -0.01371 0.00631 -0.01414 2.05054 A11 2.13228 0.00131 0.02044 0.00484 0.02141 2.15369 A12 2.08622 -0.00249 -0.00671 -0.01113 -0.00735 2.07886 A13 2.09224 -0.00052 -0.00104 -0.00485 -0.00119 2.09105 A14 2.08272 -0.00016 -0.00855 0.00693 -0.00780 2.07493 A15 2.10815 0.00068 0.00956 -0.00200 0.00896 2.11711 A16 2.10480 0.00157 0.00698 0.00054 0.00651 2.11131 A17 2.08809 0.00081 0.00158 0.00012 0.00235 2.09044 A18 2.08998 -0.00239 -0.00854 -0.00076 -0.00883 2.08115 A19 2.03902 -0.00163 -0.02055 0.00156 -0.02068 2.01834 A20 2.13781 0.00044 0.01499 -0.00123 0.01464 2.15245 A21 2.04322 0.00011 -0.00782 0.00380 -0.00735 2.03587 A22 2.10209 -0.00055 -0.00720 -0.00252 -0.00736 2.09473 A23 2.13614 0.00064 0.01433 -0.00022 0.01402 2.15016 A24 2.10321 -0.00075 -0.00680 -0.00346 -0.00702 2.09619 A25 2.04377 0.00011 -0.00756 0.00372 -0.00706 2.03672 A26 2.03811 -0.00157 -0.02120 0.00209 -0.02149 2.01662 A27 2.06934 0.00022 -0.00251 0.00352 -0.00231 2.06703 A28 2.07426 -0.00153 -0.01811 -0.00576 -0.01850 2.05576 A29 2.13885 0.00131 0.02043 0.00243 0.02065 2.15950 A30 2.12347 -0.00027 -0.00649 -0.00234 -0.00813 2.11534 A31 1.84653 0.00261 -0.02319 0.01393 -0.02164 1.82489 A32 2.30902 -0.00230 0.02952 -0.01039 0.03011 2.33913 A33 1.89774 -0.00146 -0.04638 0.00307 -0.05389 1.84385 A34 1.76850 -0.00027 0.05405 -0.00821 0.05662 1.82512 A35 1.99348 0.00119 0.01137 0.00311 0.01196 2.00545 A36 1.97601 0.00252 0.03465 -0.00070 0.03669 2.01270 A37 1.91518 -0.00058 -0.02254 0.00356 -0.02118 1.89400 A38 1.91073 -0.00124 -0.02197 -0.00159 -0.02450 1.88623 A39 1.93537 -0.00072 -0.01751 -0.00162 -0.02114 1.91423 A40 1.91074 -0.00162 -0.00647 -0.01117 -0.00525 1.90549 A41 1.87634 0.00266 -0.00703 0.02126 -0.00540 1.87094 A42 1.89155 0.00048 -0.00457 0.00328 -0.00535 1.88620 A43 1.98469 -0.00131 0.04004 -0.01851 0.04054 2.02523 A44 1.86306 0.00048 -0.00425 0.00676 -0.00430 1.85877 A45 1.91068 -0.00255 -0.02738 -0.00807 -0.02774 1.88294 A46 1.89009 0.00043 -0.00546 0.00687 -0.00577 1.88432 A47 1.93158 -0.00022 0.00838 -0.01040 0.00865 1.94023 A48 2.02710 -0.00345 0.02164 -0.02258 0.01637 2.04347 A49 1.80666 0.00382 -0.06695 0.03095 -0.06283 1.74383 A50 1.91268 -0.00033 -0.02361 0.00968 -0.02294 1.88974 A51 1.95876 -0.00305 0.01681 -0.02330 0.01534 1.97410 A52 1.91588 0.00318 0.01988 0.00936 0.02157 1.93745 A53 1.83053 0.00007 0.03234 -0.00144 0.02803 1.85856 A54 1.81689 -0.00496 -0.02637 -0.01596 -0.03000 1.78689 A55 1.93647 0.00307 0.01144 0.01577 0.00986 1.94633 A56 1.96028 0.00115 -0.01989 0.00877 -0.01551 1.94477 A57 1.92910 -0.00032 -0.00746 -0.00822 -0.00959 1.91951 A58 1.98805 0.00011 0.01270 -0.00837 0.01243 2.00048 A59 1.83571 0.00113 0.03073 0.00852 0.03146 1.86717 D1 2.09742 -0.00065 -0.01452 -0.01209 -0.01818 2.07924 D2 -1.13442 -0.00333 -0.06268 -0.02966 -0.06518 -1.19960 D3 -2.52956 0.00426 0.01547 0.01335 0.00291 -2.52665 D4 0.52180 0.00158 -0.03269 -0.00422 -0.04410 0.47770 D5 0.75920 -0.01804 -0.15005 -0.15900 -0.13611 0.62309 D6 -2.47264 -0.02072 -0.19821 -0.17656 -0.18312 -2.65575 D7 0.35459 -0.00001 0.03699 0.01248 0.03801 0.39259 D8 2.50941 -0.00314 0.02198 -0.00785 0.02067 2.53008 D9 -1.82839 -0.00137 0.01283 0.00913 0.01555 -1.81284 D10 -1.27436 -0.00654 -0.00793 -0.02250 -0.01148 -1.28584 D11 0.88046 -0.00967 -0.02294 -0.04283 -0.02882 0.85165 D12 2.82585 -0.00790 -0.03209 -0.02585 -0.03393 2.79192 D13 1.64236 0.02640 0.17651 0.22864 0.19880 1.84116 D14 -2.48600 0.02327 0.16150 0.20831 0.18146 -2.30454 D15 -0.54062 0.02504 0.15235 0.22529 0.17635 -0.36427 D16 -0.76586 -0.00188 0.04558 -0.01030 0.05079 -0.71507 D17 1.30942 -0.00359 0.02730 -0.02134 0.02720 1.33662 D18 -2.92473 0.00060 0.06102 0.00544 0.06329 -2.86144 D19 1.18337 0.00085 -0.04744 0.01075 -0.04254 1.14084 D20 -3.02454 -0.00086 -0.06573 -0.00030 -0.06613 -3.09066 D21 -0.97550 0.00333 -0.03200 0.02649 -0.03003 -1.00553 D22 -0.09532 -0.00318 -0.05405 -0.02975 -0.05447 -0.14979 D23 1.97996 -0.00488 -0.07233 -0.04079 -0.07806 1.90190 D24 -2.25419 -0.00069 -0.03861 -0.01400 -0.04197 -2.29616 D25 3.07572 -0.00120 -0.04863 -0.00109 -0.05064 3.02509 D26 -0.06084 -0.00159 -0.03959 -0.00710 -0.04070 -0.10154 D27 0.03139 0.00179 0.00331 0.01870 0.00345 0.03484 D28 -3.10517 0.00140 0.01234 0.01269 0.01339 -3.09178 D29 -3.10835 0.00035 0.03167 0.00287 0.03341 -3.07494 D30 -0.05344 0.00062 0.03152 0.01488 0.03857 -0.01487 D31 -0.05475 -0.00185 -0.01532 -0.01251 -0.01521 -0.06996 D32 3.00016 -0.00158 -0.01547 -0.00051 -0.01005 2.99011 D33 0.01094 -0.00069 0.00727 -0.01258 0.00671 0.01764 D34 3.13999 -0.00035 0.00424 -0.00506 0.00442 -3.13878 D35 -3.13555 -0.00030 -0.00171 -0.00669 -0.00270 -3.13825 D36 -0.00650 0.00003 -0.00474 0.00084 -0.00499 -0.01149 D37 3.13678 0.00009 -0.00706 0.00477 -0.00716 3.12962 D38 -0.03207 -0.00038 -0.00648 0.00043 -0.00591 -0.03798 D39 0.00791 -0.00025 -0.00392 -0.00293 -0.00469 0.00323 D40 3.12226 -0.00071 -0.00334 -0.00727 -0.00344 3.11882 D41 3.09823 0.00131 0.03640 0.00199 0.03655 3.13478 D42 -0.05602 0.00164 0.03331 0.00957 0.03414 -0.02188 D43 0.04489 -0.00129 -0.02628 -0.00615 -0.02640 0.01849 D44 -3.06943 -0.00088 -0.02703 -0.00183 -0.02781 -3.09723 D45 0.01041 0.00035 -0.00486 0.00601 -0.00529 0.00512 D46 -3.09098 0.00040 0.00071 0.00083 -0.00171 -3.09269 D47 3.12499 -0.00005 -0.00403 0.00173 -0.00383 3.12116 D48 0.02360 0.00000 0.00154 -0.00345 -0.00025 0.02335 D49 -0.04991 0.00148 0.02729 0.00849 0.02819 -0.02173 D50 3.10351 0.00135 0.03391 0.00358 0.03434 3.13784 D51 0.00059 -0.00004 0.00212 -0.00168 0.00202 0.00262 D52 -3.12835 -0.00012 0.00699 -0.00515 0.00650 -3.12185 D53 3.12997 0.00009 -0.00472 0.00344 -0.00432 3.12565 D54 0.00103 0.00001 0.00016 -0.00003 0.00016 0.00119 D55 0.05289 -0.00154 -0.03254 -0.00751 -0.03330 0.01959 D56 -3.10094 -0.00147 -0.03726 -0.00420 -0.03765 -3.13859 D57 0.03179 0.00078 0.01523 -0.00021 0.01472 0.04651 D58 -2.99695 0.00011 0.01899 -0.01739 0.01169 -2.98526 D59 3.13160 0.00066 0.00874 0.00497 0.00992 3.14153 D60 0.10287 -0.00002 0.01250 -0.01221 0.00689 0.10976 D61 1.63274 0.00003 0.03958 -0.02061 0.03116 1.66391 D62 -0.45298 -0.00209 -0.01047 -0.01699 -0.01449 -0.46747 D63 -2.50512 -0.00100 -0.02009 -0.01151 -0.02707 -2.53219 D64 -1.60863 0.00053 0.03654 -0.00598 0.03393 -1.57470 D65 2.58883 -0.00159 -0.01350 -0.00236 -0.01172 2.57711 D66 0.53669 -0.00049 -0.02312 0.00312 -0.02431 0.51238 D67 -1.01660 0.00139 -0.00855 0.02017 -0.00263 -1.01923 D68 1.06963 0.00050 -0.03021 0.01609 -0.02520 1.04443 D69 3.08715 0.00168 -0.04269 0.02983 -0.03583 3.05132 D70 0.93443 0.00155 0.05007 0.01167 0.05226 0.98669 D71 3.02067 0.00066 0.02841 0.00760 0.02969 3.05036 D72 -1.24500 0.00183 0.01593 0.02134 0.01906 -1.22594 D73 3.07483 0.00129 0.03026 0.01176 0.02999 3.10482 D74 -1.12212 0.00040 0.00860 0.00769 0.00742 -1.11470 D75 0.89540 0.00157 -0.00388 0.02143 -0.00321 0.89219 D76 0.82191 -0.00003 -0.02112 0.00222 -0.02608 0.79583 D77 -1.25839 -0.00066 -0.01510 -0.00319 -0.01650 -1.27489 D78 2.96266 -0.00195 -0.05692 -0.00276 -0.05851 2.90414 D79 -1.20707 0.00074 -0.00892 0.00366 -0.01375 -1.22082 D80 2.99582 0.00011 -0.00290 -0.00175 -0.00417 2.99165 D81 0.93368 -0.00119 -0.04472 -0.00132 -0.04618 0.88749 D82 2.93325 0.00064 0.01128 0.00071 0.00678 2.94004 D83 0.85295 0.00001 0.01730 -0.00469 0.01637 0.86932 D84 -1.20919 -0.00128 -0.02452 -0.00427 -0.02565 -1.23483 D85 -0.82114 -0.00246 -0.02837 -0.02214 -0.02601 -0.84714 D86 -2.92859 -0.00094 -0.01808 -0.00886 -0.01697 -2.94557 D87 -2.91884 -0.00033 -0.00599 -0.00950 -0.00391 -2.92275 D88 1.25689 0.00119 0.00430 0.00377 0.00512 1.26201 D89 1.29570 -0.00046 -0.02150 -0.00881 -0.02031 1.27538 D90 -0.81176 0.00106 -0.01121 0.00447 -0.01128 -0.82304 D91 1.09849 0.00319 0.01747 0.01744 0.01945 1.11795 D92 -0.97502 0.00302 0.07725 0.01103 0.07943 -0.89560 D93 -3.00334 0.00276 0.01811 0.02092 0.01982 -2.98352 D94 -3.10264 0.00198 -0.00166 0.01440 0.00029 -3.10236 D95 1.10702 0.00181 0.05813 0.00800 0.06026 1.16728 D96 -0.92130 0.00154 -0.00101 0.01788 0.00065 -0.92064 Item Value Threshold Converged? Maximum Force 0.034209 0.000450 NO RMS Force 0.005811 0.000300 NO Maximum Displacement 0.367551 0.001800 NO RMS Displacement 0.063943 0.001200 NO Predicted change in Energy=-2.193008D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041815 0.188756 -0.150905 2 6 0 -0.019007 -0.013297 1.499846 3 6 0 1.144563 -0.019842 2.256565 4 6 0 1.003618 -0.057523 3.707594 5 6 0 -0.351488 -0.109863 4.317499 6 7 0 -0.513527 -0.160780 5.697787 7 6 0 0.620600 -0.136589 6.417607 8 6 0 1.943335 -0.088803 5.820789 9 7 0 2.150883 -0.061563 4.494270 10 1 0 2.821414 -0.089499 6.449263 11 1 0 0.513441 -0.171790 7.491470 12 6 0 -1.534523 -0.075101 3.460810 13 6 0 -1.353591 0.000435 2.087911 14 6 0 -2.288655 0.225477 0.909044 15 6 0 -2.754546 -1.177315 0.474602 16 7 0 -1.578933 -2.005383 0.118808 17 6 0 -0.733217 -1.221728 -0.779294 18 1 0 -1.283094 -0.799905 -1.629594 19 1 0 0.058606 -1.831050 -1.197121 20 1 0 -1.916618 -2.850149 -0.338093 21 1 0 -3.265208 -1.656352 1.304323 22 1 0 -3.508134 -1.039385 -0.319656 23 6 0 -1.403185 1.013033 -0.161494 24 1 0 -1.251286 2.035537 0.163963 25 1 0 -1.831183 1.057732 -1.156040 26 1 0 -3.160553 0.823969 1.127960 27 1 0 -2.498964 -0.068218 3.937557 28 1 0 2.130317 0.014758 1.827236 29 1 0 0.894920 -0.390403 -0.130436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.663227 0.000000 3 C 2.692010 1.388006 0.000000 4 C 4.005197 2.433490 1.458346 0.000000 5 C 4.489065 2.838844 2.548278 1.486955 0.000000 6 N 5.878086 4.229541 3.822452 2.504647 1.390700 7 C 6.609841 4.960713 4.195526 2.738088 2.314330 8 C 6.299126 4.746265 3.653284 2.312928 2.743454 9 N 5.142785 3.698287 2.453924 1.391076 2.509072 10 H 7.199842 5.707060 4.516127 3.289704 3.822583 11 H 7.670997 6.017323 5.275000 3.817203 3.290293 12 C 3.916923 2.479111 2.937816 2.550171 1.461060 13 C 2.601638 1.458467 2.503923 2.860624 2.446924 14 C 2.484578 2.357406 3.696347 4.330247 3.934797 15 C 3.101019 3.144716 4.440517 5.082320 4.656393 16 N 2.692531 2.882542 3.991217 4.831472 4.767455 17 C 1.691855 2.676729 3.766567 4.950165 5.230608 18 H 2.169042 3.465554 4.648037 5.853696 6.059039 19 H 2.276898 3.253287 4.048175 5.300441 5.791519 20 H 3.575593 3.876426 4.910572 5.717878 5.624352 21 H 3.989031 3.643581 4.799063 5.153139 4.467730 22 H 3.681327 4.066627 5.415161 6.126884 5.686091 23 C 1.591500 2.393606 3.661265 4.680666 4.735856 24 H 2.229924 2.738762 3.787303 4.692848 4.760697 25 H 2.228734 3.388926 4.654257 5.738888 5.788990 26 H 3.430090 3.272404 4.529877 4.977134 4.351556 27 H 4.776938 3.477879 4.012900 3.510139 2.181225 28 H 2.943039 2.174296 1.075747 2.193267 3.517996 29 H 1.101507 1.906644 2.428459 3.853972 4.627782 6 7 8 9 10 6 N 0.000000 7 C 1.343491 0.000000 8 C 2.460992 1.451932 0.000000 9 N 2.925300 2.458989 1.342934 0.000000 10 H 3.419302 2.201545 1.079816 2.066976 0.000000 11 H 2.066901 1.079769 2.200604 3.417100 2.533713 12 C 2.460456 3.659370 4.202998 3.827590 5.282542 13 C 3.709839 4.760512 4.981171 4.251558 6.038224 14 C 5.121751 6.240122 6.491051 5.713645 7.543609 15 C 5.773835 6.913323 7.199768 6.439400 8.244468 16 N 5.971822 6.928579 6.970814 6.069154 7.944075 17 C 6.567073 7.403089 7.211695 6.121641 8.134456 18 H 7.395352 8.295872 8.150074 7.059678 9.089532 19 H 7.117366 7.821197 7.472528 6.316695 8.314643 20 H 6.755237 7.709758 7.775352 6.904528 8.725729 21 H 5.395462 6.599610 7.069978 6.484840 8.122339 22 H 6.778587 7.953125 8.266026 7.493630 9.315778 23 C 6.041565 6.978675 6.942690 5.955022 7.922431 24 H 5.999276 6.879692 6.835065 5.892720 7.785093 25 H 7.084909 8.049707 8.014841 7.002548 8.989073 26 H 5.372131 6.572682 6.993244 6.350398 8.058202 27 H 2.654984 3.985850 4.825040 4.683060 5.883497 28 H 4.690617 4.834631 3.999268 2.668204 4.674571 29 H 6.000387 6.558700 6.050390 4.803487 6.862533 11 12 13 14 15 11 H 0.000000 12 C 4.522137 0.000000 13 C 5.719608 1.386828 0.000000 14 C 7.165046 2.677792 1.521419 0.000000 15 C 7.805591 3.408925 2.439782 1.540655 0.000000 16 N 7.880117 3.859655 2.819832 2.470813 1.481335 17 C 8.429831 4.464899 3.177957 2.713720 2.379075 18 H 9.317503 5.147890 3.803335 2.916718 2.595236 19 H 8.857292 5.226637 4.017471 3.764953 3.337043 20 H 8.624433 4.720016 3.785278 3.339647 2.039846 21 H 7.400195 3.185288 2.648250 2.156659 1.085674 22 H 8.828334 4.372289 3.394062 2.143993 1.103524 23 C 7.977789 3.784490 2.467314 1.596983 2.651116 24 H 7.853592 3.924820 2.802443 2.215310 3.560716 25 H 9.043695 4.763047 3.445169 2.272994 2.916681 26 H 7.415121 2.982362 2.205634 1.079964 2.144027 27 H 4.660001 1.075863 2.176645 3.049980 3.645199 28 H 5.893439 4.013439 3.493676 4.518273 5.206971 29 H 7.634577 4.347259 3.182707 3.405140 3.782051 16 17 18 19 20 16 N 0.000000 17 C 1.461485 0.000000 18 H 2.144203 1.096955 0.000000 19 H 2.107984 1.082976 1.746554 0.000000 20 H 1.018047 2.060789 2.504562 2.382856 0.000000 21 H 2.090644 3.307769 3.642821 4.163590 2.437494 22 H 2.201640 2.818630 2.593085 3.757434 2.410836 23 C 3.036493 2.413440 2.335912 3.361274 3.901151 24 H 4.054433 3.430438 3.355233 4.303354 4.956274 25 H 3.327393 2.558008 1.993858 3.452253 3.993479 26 H 3.394870 3.703303 3.710246 4.776831 4.146785 27 H 4.379716 5.166927 5.745161 6.001138 5.134146 28 H 4.556121 4.064816 4.925924 4.104355 5.410548 29 H 2.964834 1.939833 2.675614 1.978055 3.741420 21 22 23 24 25 21 H 0.000000 22 H 1.754130 0.000000 23 C 3.569505 2.944188 0.000000 24 H 4.357332 3.844787 1.083748 0.000000 25 H 3.933963 2.812401 1.083653 1.742065 0.000000 26 H 2.488784 2.385056 2.187871 2.458147 2.653022 27 H 3.169104 4.481680 4.378590 4.496943 5.259128 28 H 5.672542 6.124744 4.175791 4.276127 5.067664 29 H 4.579064 4.454646 2.692932 3.252392 3.252783 26 27 28 29 26 H 0.000000 27 H 3.021180 0.000000 28 H 5.397880 5.088279 0.000000 29 H 4.416460 5.307620 2.350073 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 2.119449 -1.444683 0.523537 2 6 0 0.631087 -0.755607 0.247352 3 6 0 -0.536974 -1.488593 0.089480 4 6 0 -1.789998 -0.747602 0.002087 5 6 0 -1.775733 0.738143 0.060353 6 7 0 -2.954814 1.469399 -0.034927 7 6 0 -4.079763 0.745244 -0.157635 8 6 0 -4.092070 -0.705392 -0.217727 9 7 0 -2.978639 -1.453422 -0.152970 10 1 0 -5.025914 -1.234674 -0.335188 11 1 0 -5.005300 1.296741 -0.229292 12 6 0 -0.511349 1.444575 0.252666 13 6 0 0.651159 0.697541 0.370172 14 6 0 2.088775 1.030194 0.740737 15 6 0 2.791731 1.371519 -0.587031 16 7 0 2.694522 0.219653 -1.513373 17 6 0 3.092370 -0.980545 -0.780447 18 1 0 4.056141 -0.872284 -0.267871 19 1 0 3.192597 -1.827592 -1.447757 20 1 0 3.318482 0.394647 -2.298529 21 1 0 2.291573 2.217643 -1.048122 22 1 0 3.812756 1.708388 -0.338451 23 6 0 2.626026 -0.278818 1.481144 24 1 0 2.183587 -0.354218 2.467588 25 1 0 3.701065 -0.313783 1.612945 26 1 0 2.202897 1.866703 1.414199 27 1 0 -0.543507 2.516715 0.336109 28 1 0 -0.560055 -2.563088 0.043008 29 1 0 1.759928 -2.240465 -0.147874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3855323 0.3420206 0.3092196 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 1040.9315169513 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= 4.32D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-13362/385243/Gau-17905.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.005214 -0.005167 -0.000458 Ang= -0.84 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. 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) = -667.321966456 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0108 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 -0.056223101 -0.095538522 0.085191855 2 6 -0.002040401 0.007796336 -0.007971828 3 6 -0.032055130 -0.003660156 0.022623662 4 6 -0.005729689 -0.003918106 0.004826881 5 6 0.010359897 -0.000553203 -0.004047385 6 7 0.024257270 0.003081187 -0.015793116 7 6 0.004422356 -0.000585535 -0.029827758 8 6 -0.025639490 -0.001206649 -0.016349507 9 7 -0.028364421 0.001103320 0.009294383 10 1 0.004224134 0.000241809 0.003836066 11 1 -0.000090304 -0.000000779 0.005711450 12 6 0.028652436 0.001264390 -0.006671346 13 6 0.029964882 0.017866363 -0.005438777 14 6 0.009120370 -0.004451853 0.003331692 15 6 0.004066125 0.002100724 -0.008533534 16 7 -0.009043428 0.019432136 -0.003209177 17 6 0.002444904 0.008967653 0.000611922 18 1 -0.002495783 -0.006226607 -0.007535245 19 1 0.004427633 -0.009228782 0.000883064 20 1 0.003647414 -0.001651932 -0.001603913 21 1 -0.003733240 -0.001250464 0.006216390 22 1 0.002796781 -0.004725186 -0.007037249 23 6 0.025375885 0.004666482 0.003000113 24 1 -0.001310207 0.007265842 0.005692063 25 1 -0.005240450 -0.001776607 -0.004534338 26 1 -0.008265737 0.005421839 0.005312002 27 1 -0.006635698 0.000412860 0.002999130 28 1 0.006790468 0.000703699 -0.001991364 29 1 0.026316525 0.054449745 -0.038986136 ------------------------------------------------------------------- Cartesian Forces: Max 0.095538522 RMS 0.019919695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037143687 RMS 0.009076326 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.87D-02 DEPred=-2.19D-02 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 6.07D-01 DXNew= 1.4270D+00 1.8223D+00 Trust test= 8.54D-01 RLast= 6.07D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00877 0.01067 0.01469 0.01599 Eigenvalues --- 0.01798 0.02123 0.02443 0.02805 0.02837 Eigenvalues --- 0.02854 0.02871 0.02907 0.02925 0.03019 Eigenvalues --- 0.03117 0.03176 0.03369 0.03575 0.04093 Eigenvalues --- 0.04242 0.04941 0.05200 0.05397 0.05822 Eigenvalues --- 0.05967 0.06530 0.06678 0.07164 0.07345 Eigenvalues --- 0.08174 0.08986 0.09939 0.10163 0.11724 Eigenvalues --- 0.12764 0.13436 0.15956 0.15994 0.15998 Eigenvalues --- 0.16007 0.16529 0.18738 0.22364 0.22987 Eigenvalues --- 0.23148 0.23815 0.24242 0.24452 0.24724 Eigenvalues --- 0.24998 0.25987 0.27514 0.28371 0.31315 Eigenvalues --- 0.31484 0.31646 0.31932 0.32000 0.32023 Eigenvalues --- 0.32036 0.32153 0.32456 0.33252 0.33267 Eigenvalues --- 0.33295 0.33621 0.34916 0.36517 0.44271 Eigenvalues --- 0.45216 0.50852 0.51337 0.54666 0.56006 Eigenvalues --- 0.56620 0.64003 0.70628 0.73744 0.77239 Eigenvalues --- 0.86464 RFO step: Lambda=-4.66660516D-02 EMin= 2.38835078D-03 Quartic linear search produced a step of 0.34493. Iteration 1 RMS(Cart)= 0.00394921 RMS(Int)= 0.39680245 Iteration 2 RMS(Cart)= 0.03148512 RMS(Int)= 0.39356938 Iteration 3 RMS(Cart)= 0.00682434 RMS(Int)= 0.37574056 Iteration 4 RMS(Cart)= 0.00441832 RMS(Int)= 0.35333476 Iteration 5 RMS(Cart)= 0.00488614 RMS(Int)= 0.33025138 Iteration 6 RMS(Cart)= 0.00500477 RMS(Int)= 0.30803357 Iteration 7 RMS(Cart)= 0.00487593 RMS(Int)= 0.28653347 Iteration 8 RMS(Cart)= 0.00458196 RMS(Int)= 0.26565832 Iteration 9 RMS(Cart)= 0.00421171 RMS(Int)= 0.24572044 Iteration 10 RMS(Cart)= 0.00365954 RMS(Int)= 0.22859787 Iteration 11 RMS(Cart)= 0.00233998 RMS(Int)= 0.21909883 Iteration 12 RMS(Cart)= 0.00093758 RMS(Int)= 0.21591039 Iteration 13 RMS(Cart)= 0.00067064 RMS(Int)= 0.21369421 Iteration 14 RMS(Cart)= 0.00059682 RMS(Int)= 0.21172940 Iteration 15 RMS(Cart)= 0.00056607 RMS(Int)= 0.20986151 Iteration 16 RMS(Cart)= 0.00055136 RMS(Int)= 0.20803224 Iteration 17 RMS(Cart)= 0.00054449 RMS(Int)= 0.20621085 Iteration 18 RMS(Cart)= 0.00054221 RMS(Int)= 0.20437570 Iteration 19 RMS(Cart)= 0.00054305 RMS(Int)= 0.20250645 Iteration 20 RMS(Cart)= 0.00054633 RMS(Int)= 0.20057762 Iteration 21 RMS(Cart)= 0.00055184 RMS(Int)= 0.19854806 Iteration 22 RMS(Cart)= 0.00055985 RMS(Int)= 0.19633161 Iteration 23 RMS(Cart)= 0.00057141 RMS(Int)= 0.19366730 Iteration 24 RMS(Cart)= 0.00059069 RMS(Int)= 0.18846284 Iteration 25 RMS(Cart)= 0.00020217 RMS(Int)= 0.18630707 Iteration 26 RMS(Cart)= 0.00021152 RMS(Int)= 0.21818363 New curvilinear step failed, DQL= 5.44D+00 SP=-9.65D-01. ITry= 1 IFail=1 DXMaxC= 1.34D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00380085 RMS(Int)= 0.39641699 Iteration 2 RMS(Cart)= 0.02984963 RMS(Int)= 0.39339077 Iteration 3 RMS(Cart)= 0.00544020 RMS(Int)= 0.37456703 Iteration 4 RMS(Cart)= 0.00401193 RMS(Int)= 0.35175243 Iteration 5 RMS(Cart)= 0.00445969 RMS(Int)= 0.32832131 Iteration 6 RMS(Cart)= 0.00456381 RMS(Int)= 0.30564227 Iteration 7 RMS(Cart)= 0.00443502 RMS(Int)= 0.28362969 Iteration 8 RMS(Cart)= 0.00414950 RMS(Int)= 0.26233084 Iteration 9 RMS(Cart)= 0.00376944 RMS(Int)= 0.24246294 Iteration 10 RMS(Cart)= 0.00307902 RMS(Int)= 0.22698473 Iteration 11 RMS(Cart)= 0.00159759 RMS(Int)= 0.22037094 Iteration 12 RMS(Cart)= 0.00074060 RMS(Int)= 0.21764520 Iteration 13 RMS(Cart)= 0.00059094 RMS(Int)= 0.21550561 Iteration 14 RMS(Cart)= 0.00054095 RMS(Int)= 0.21355077 Iteration 15 RMS(Cart)= 0.00051853 RMS(Int)= 0.21167177 Iteration 16 RMS(Cart)= 0.00050754 RMS(Int)= 0.20982207 Iteration 17 RMS(Cart)= 0.00050253 RMS(Int)= 0.20797455 Iteration 18 RMS(Cart)= 0.00050120 RMS(Int)= 0.20610811 Iteration 19 RMS(Cart)= 0.00050250 RMS(Int)= 0.20420067 Iteration 20 RMS(Cart)= 0.00050596 RMS(Int)= 0.20222165 Iteration 21 RMS(Cart)= 0.00051156 RMS(Int)= 0.20011642 Iteration 22 RMS(Cart)= 0.00051977 RMS(Int)= 0.19775470 Iteration 23 RMS(Cart)= 0.00053226 RMS(Int)= 0.19462424 Iteration 24 RMS(Cart)= 0.00055655 RMS(Int)= 0.03462602 Iteration 25 RMS(Cart)= 0.00022781 RMS(Int)= 0.39234454 Iteration 26 RMS(Cart)= 0.01668589 RMS(Int)= 0.39195634 Iteration 27 RMS(Cart)= 0.00504581 RMS(Int)= 0.37246049 Iteration 28 RMS(Cart)= 0.00405445 RMS(Int)= 0.34950304 Iteration 29 RMS(Cart)= 0.00447813 RMS(Int)= 0.32614536 Iteration 30 RMS(Cart)= 0.00455956 RMS(Int)= 0.30353244 Iteration 31 RMS(Cart)= 0.00441281 RMS(Int)= 0.28158064 Iteration 32 RMS(Cart)= 0.00411745 RMS(Int)= 0.26036751 Iteration 33 RMS(Cart)= 0.00372521 RMS(Int)= 0.24073356 Iteration 34 RMS(Cart)= 0.00297462 RMS(Int)= 0.22595311 Iteration 35 RMS(Cart)= 0.00145026 RMS(Int)= 0.22007393 Iteration 36 RMS(Cart)= 0.00071739 RMS(Int)= 0.21744136 Iteration 37 RMS(Cart)= 0.00058446 RMS(Int)= 0.21532639 Iteration 38 RMS(Cart)= 0.00053826 RMS(Int)= 0.21338120 Iteration 39 RMS(Cart)= 0.00051725 RMS(Int)= 0.21150624 Iteration 40 RMS(Cart)= 0.00050693 RMS(Int)= 0.20965768 Iteration 41 RMS(Cart)= 0.00050231 RMS(Int)= 0.20780931 Iteration 42 RMS(Cart)= 0.00050124 RMS(Int)= 0.20594021 Iteration 43 RMS(Cart)= 0.00050274 RMS(Int)= 0.20402787 Iteration 44 RMS(Cart)= 0.00050639 RMS(Int)= 0.20204045 Iteration 45 RMS(Cart)= 0.00051219 RMS(Int)= 0.19991969 Iteration 46 RMS(Cart)= 0.00052068 RMS(Int)= 0.19752232 Iteration 47 RMS(Cart)= 0.00053389 RMS(Int)= 0.19424250 Iteration 48 RMS(Cart)= 0.00056033 RMS(Int)= 0.19377830 New curvilinear step failed, DQL= 5.43D+00 SP=-9.02D-01. ITry= 2 IFail=1 DXMaxC= 1.26D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00366692 RMS(Int)= 0.39605706 Iteration 2 RMS(Cart)= 0.02812664 RMS(Int)= 0.39319360 Iteration 3 RMS(Cart)= 0.00436068 RMS(Int)= 0.37346169 Iteration 4 RMS(Cart)= 0.00360095 RMS(Int)= 0.35024952 Iteration 5 RMS(Cart)= 0.00400573 RMS(Int)= 0.32648742 Iteration 6 RMS(Cart)= 0.00409334 RMS(Int)= 0.30337873 Iteration 7 RMS(Cart)= 0.00396572 RMS(Int)= 0.28091692 Iteration 8 RMS(Cart)= 0.00369090 RMS(Int)= 0.25934880 Iteration 9 RMS(Cart)= 0.00328638 RMS(Int)= 0.23998743 Iteration 10 RMS(Cart)= 0.00242615 RMS(Int)= 0.22699757 Iteration 11 RMS(Cart)= 0.00103008 RMS(Int)= 0.22255118 Iteration 12 RMS(Cart)= 0.00061133 RMS(Int)= 0.22007160 Iteration 13 RMS(Cart)= 0.00052090 RMS(Int)= 0.21798008 Iteration 14 RMS(Cart)= 0.00048632 RMS(Int)= 0.21602891 Iteration 15 RMS(Cart)= 0.00046996 RMS(Int)= 0.21413751 Iteration 16 RMS(Cart)= 0.00046185 RMS(Int)= 0.21226742 Iteration 17 RMS(Cart)= 0.00045833 RMS(Int)= 0.21039392 Iteration 18 RMS(Cart)= 0.00045779 RMS(Int)= 0.20849561 Iteration 19 RMS(Cart)= 0.00045949 RMS(Int)= 0.20654754 Iteration 20 RMS(Cart)= 0.00046314 RMS(Int)= 0.20451148 Iteration 21 RMS(Cart)= 0.00046888 RMS(Int)= 0.20231122 Iteration 22 RMS(Cart)= 0.00047746 RMS(Int)= 0.19973238 Iteration 23 RMS(Cart)= 0.00049153 RMS(Int)= 0.19545619 Iteration 24 RMS(Cart)= 0.00052911 RMS(Int)= 0.20528029 Iteration 25 RMS(Cart)= 0.00020203 RMS(Int)= 0.20185130 New curvilinear step failed, DQL= 5.44D+00 SP=-9.29D-01. ITry= 3 IFail=1 DXMaxC= 1.23D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00352964 RMS(Int)= 0.39569524 Iteration 2 RMS(Cart)= 0.02592642 RMS(Int)= 0.39289940 Iteration 3 RMS(Cart)= 0.00368508 RMS(Int)= 0.37300166 Iteration 4 RMS(Cart)= 0.00314019 RMS(Int)= 0.34956745 Iteration 5 RMS(Cart)= 0.00350934 RMS(Int)= 0.32547665 Iteration 6 RMS(Cart)= 0.00359264 RMS(Int)= 0.30195998 Iteration 7 RMS(Cart)= 0.00347646 RMS(Int)= 0.27911205 Iteration 8 RMS(Cart)= 0.00321691 RMS(Int)= 0.25745126 Iteration 9 RMS(Cart)= 0.00277401 RMS(Int)= 0.23909023 Iteration 10 RMS(Cart)= 0.00176852 RMS(Int)= 0.22903087 Iteration 11 RMS(Cart)= 0.00071058 RMS(Int)= 0.22568585 Iteration 12 RMS(Cart)= 0.00051038 RMS(Int)= 0.22336045 Iteration 13 RMS(Cart)= 0.00045446 RMS(Int)= 0.22130328 Iteration 14 RMS(Cart)= 0.00043079 RMS(Int)= 0.21935324 Iteration 15 RMS(Cart)= 0.00041917 RMS(Int)= 0.21744927 Iteration 16 RMS(Cart)= 0.00041348 RMS(Int)= 0.21555882 Iteration 17 RMS(Cart)= 0.00041128 RMS(Int)= 0.21365857 Iteration 18 RMS(Cart)= 0.00041148 RMS(Int)= 0.21172582 Iteration 19 RMS(Cart)= 0.00041359 RMS(Int)= 0.20973087 Iteration 20 RMS(Cart)= 0.00041750 RMS(Int)= 0.20762282 Iteration 21 RMS(Cart)= 0.00042351 RMS(Int)= 0.20528557 Iteration 22 RMS(Cart)= 0.00043283 RMS(Int)= 0.20230010 Iteration 23 RMS(Cart)= 0.00045048 RMS(Int)= 0.18774124 Iteration 24 RMS(Cart)= 0.00019383 RMS(Int)= 0.21397836 Iteration 25 RMS(Cart)= 0.00016691 RMS(Int)= 0.18542946 Iteration 26 RMS(Cart)= 0.00020237 RMS(Int)= 0.21642731 Iteration 27 RMS(Cart)= 0.00015846 RMS(Int)= 0.21159811 New curvilinear step failed, DQL= 5.44D+00 SP=-9.53D-01. ITry= 4 IFail=1 DXMaxC= 1.19D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00332908 RMS(Int)= 0.39518832 Iteration 2 RMS(Cart)= 0.02393629 RMS(Int)= 0.39270305 Iteration 3 RMS(Cart)= 0.00286761 RMS(Int)= 0.37204398 Iteration 4 RMS(Cart)= 0.00269603 RMS(Int)= 0.34824513 Iteration 5 RMS(Cart)= 0.00300460 RMS(Int)= 0.32387660 Iteration 6 RMS(Cart)= 0.00307127 RMS(Int)= 0.30002909 Iteration 7 RMS(Cart)= 0.00296170 RMS(Int)= 0.27694680 Iteration 8 RMS(Cart)= 0.00270883 RMS(Int)= 0.25560363 Iteration 9 RMS(Cart)= 0.00218632 RMS(Int)= 0.23936053 Iteration 10 RMS(Cart)= 0.00109672 RMS(Int)= 0.23277970 Iteration 11 RMS(Cart)= 0.00052294 RMS(Int)= 0.22999234 Iteration 12 RMS(Cart)= 0.00042363 RMS(Int)= 0.22777533 Iteration 13 RMS(Cart)= 0.00038949 RMS(Int)= 0.22574550 Iteration 14 RMS(Cart)= 0.00037388 RMS(Int)= 0.22379576 Iteration 15 RMS(Cart)= 0.00036610 RMS(Int)= 0.22187923 Iteration 16 RMS(Cart)= 0.00036248 RMS(Int)= 0.21996773 Iteration 17 RMS(Cart)= 0.00036148 RMS(Int)= 0.21803824 Iteration 18 RMS(Cart)= 0.00035604 RMS(Int)= 0.21607018 Iteration 19 RMS(Cart)= 0.00035159 RMS(Int)= 0.21403376 Iteration 20 RMS(Cart)= 0.00034897 RMS(Int)= 0.21187282 Iteration 21 RMS(Cart)= 0.00034855 RMS(Int)= 0.20944991 Iteration 22 RMS(Cart)= 0.00035159 RMS(Int)= 0.20620342 Iteration 23 RMS(Cart)= 0.00036406 RMS(Int)= 0.16187843 New curvilinear step failed, DQL= 5.44D+00 SP=-8.59D-01. ITry= 5 IFail=1 DXMaxC= 1.15D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00309428 RMS(Int)= 0.39410859 Iteration 2 RMS(Cart)= 0.02219864 RMS(Int)= 0.39221129 Iteration 3 RMS(Cart)= 0.00210301 RMS(Int)= 0.37001993 Iteration 4 RMS(Cart)= 0.00228171 RMS(Int)= 0.34562359 Iteration 5 RMS(Cart)= 0.00249512 RMS(Int)= 0.32104145 Iteration 6 RMS(Cart)= 0.00253241 RMS(Int)= 0.29698609 Iteration 7 RMS(Cart)= 0.00242163 RMS(Int)= 0.27398203 Iteration 8 RMS(Cart)= 0.00214642 RMS(Int)= 0.25393151 Iteration 9 RMS(Cart)= 0.00146952 RMS(Int)= 0.24194391 Iteration 10 RMS(Cart)= 0.00062306 RMS(Int)= 0.23769776 Iteration 11 RMS(Cart)= 0.00041059 RMS(Int)= 0.23492910 Iteration 12 RMS(Cart)= 0.00033876 RMS(Int)= 0.23262822 Iteration 13 RMS(Cart)= 0.00030627 RMS(Int)= 0.23052334 Iteration 14 RMS(Cart)= 0.00028833 RMS(Int)= 0.22851505 Iteration 15 RMS(Cart)= 0.00027727 RMS(Int)= 0.22655595 Iteration 16 RMS(Cart)= 0.00027006 RMS(Int)= 0.22461762 Iteration 17 RMS(Cart)= 0.00026532 RMS(Int)= 0.22267875 Iteration 18 RMS(Cart)= 0.00026235 RMS(Int)= 0.22071875 Iteration 19 RMS(Cart)= 0.00026085 RMS(Int)= 0.21871178 Iteration 20 RMS(Cart)= 0.00026070 RMS(Int)= 0.21661634 Iteration 21 RMS(Cart)= 0.00026204 RMS(Int)= 0.21434594 Iteration 22 RMS(Cart)= 0.00026549 RMS(Int)= 0.21163985 Iteration 23 RMS(Cart)= 0.00027332 RMS(Int)= 0.20643575 Iteration 24 RMS(Cart)= 0.00030516 RMS(Int)= 0.19295922 Iteration 25 RMS(Cart)= 0.00019062 RMS(Int)= 0.19389647 Iteration 26 RMS(Cart)= 0.00013539 RMS(Int)= 0.20655616 Iteration 27 RMS(Cart)= 0.00015394 RMS(Int)= 0.19116399 Iteration 28 RMS(Cart)= 0.00014433 RMS(Int)= 0.20921773 Iteration 29 RMS(Cart)= 0.00014640 RMS(Int)= 0.18874820 Iteration 30 RMS(Cart)= 0.00015190 RMS(Int)= 0.21163999 Iteration 31 RMS(Cart)= 0.00013970 RMS(Int)= 0.18289420 Iteration 32 RMS(Cart)= 0.00017047 RMS(Int)= 0.21756869 Iteration 33 RMS(Cart)= 0.00037945 RMS(Int)= 0.18178764 Iteration 34 RMS(Cart)= 0.00017750 RMS(Int)= 0.17897658 Iteration 35 RMS(Cart)= 0.00018359 RMS(Int)= 0.22139435 Iteration 36 RMS(Cart)= 0.00034352 RMS(Int)= 0.17797104 Iteration 37 RMS(Cart)= 0.00018950 RMS(Int)= 0.16379002 Iteration 38 RMS(Cart)= 0.00023142 RMS(Int)= 0.23676216 Iteration 39 RMS(Cart)= 0.00020742 RMS(Int)= 0.21822746 New curvilinear step failed, DQL= 5.44D+00 SP=-9.77D-01. ITry= 6 IFail=1 DXMaxC= 1.11D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00287702 RMS(Int)= 0.38644907 Iteration 2 RMS(Cart)= 0.02063021 RMS(Int)= 0.38528769 Iteration 3 RMS(Cart)= 0.00176000 RMS(Int)= 0.36085217 Iteration 4 RMS(Cart)= 0.00189989 RMS(Int)= 0.33587785 Iteration 5 RMS(Cart)= 0.00198561 RMS(Int)= 0.31127791 Iteration 6 RMS(Cart)= 0.00196239 RMS(Int)= 0.28752562 Iteration 7 RMS(Cart)= 0.00174810 RMS(Int)= 0.26535784 Iteration 8 RMS(Cart)= 0.00141841 RMS(Int)= 0.24762056 Iteration 9 RMS(Cart)= 0.00080656 RMS(Int)= 0.23906536 Iteration 10 RMS(Cart)= 0.00035820 RMS(Int)= 0.23575251 Iteration 11 RMS(Cart)= 0.00026763 RMS(Int)= 0.23332792 Iteration 12 RMS(Cart)= 0.00023794 RMS(Int)= 0.23117658 Iteration 13 RMS(Cart)= 0.00022410 RMS(Int)= 0.22914363 Iteration 14 RMS(Cart)= 0.00021660 RMS(Int)= 0.22716707 Iteration 15 RMS(Cart)= 0.00021234 RMS(Int)= 0.22521309 Iteration 16 RMS(Cart)= 0.00021004 RMS(Int)= 0.22325736 Iteration 17 RMS(Cart)= 0.00020914 RMS(Int)= 0.22127636 Iteration 18 RMS(Cart)= 0.00020937 RMS(Int)= 0.21923958 Iteration 19 RMS(Cart)= 0.00021059 RMS(Int)= 0.21709494 Iteration 20 RMS(Cart)= 0.00021322 RMS(Int)= 0.21472277 Iteration 21 RMS(Cart)= 0.00021800 RMS(Int)= 0.21168295 Iteration 22 RMS(Cart)= 0.00022838 RMS(Int)= 0.19271335 Iteration 23 RMS(Cart)= 0.00012127 RMS(Int)= 0.20705406 Iteration 24 RMS(Cart)= 0.00013329 RMS(Int)= 0.19127834 Iteration 25 RMS(Cart)= 0.00012516 RMS(Int)= 0.20842005 Iteration 26 RMS(Cart)= 0.00012981 RMS(Int)= 0.19016784 Iteration 27 RMS(Cart)= 0.00012828 RMS(Int)= 0.20951010 Iteration 28 RMS(Cart)= 0.00012710 RMS(Int)= 0.18900724 Iteration 29 RMS(Cart)= 0.00013157 RMS(Int)= 0.21069479 Iteration 30 RMS(Cart)= 0.00012426 RMS(Int)= 0.18729069 Iteration 31 RMS(Cart)= 0.00013636 RMS(Int)= 0.21247364 Iteration 32 RMS(Cart)= 0.00012007 RMS(Int)= 0.18125534 Iteration 33 RMS(Cart)= 0.00015301 RMS(Int)= 0.21860909 Iteration 34 RMS(Cart)= 0.00032350 RMS(Int)= 0.18001716 Iteration 35 RMS(Cart)= 0.00015935 RMS(Int)= 0.17503385 Iteration 36 RMS(Cart)= 0.00017074 RMS(Int)= 0.22481667 Iteration 37 RMS(Cart)= 0.00027456 RMS(Int)= 0.17309180 Iteration 38 RMS(Cart)= 0.00017790 RMS(Int)= 0.22575791 Iteration 39 RMS(Cart)= 0.00008523 RMS(Int)= 0.17306270 Iteration 40 RMS(Cart)= 0.00017432 RMS(Int)= 0.22675995 Iteration 41 RMS(Cart)= 0.00025837 RMS(Int)= 0.17102802 Iteration 42 RMS(Cart)= 0.00018361 RMS(Int)= 0.22814094 Iteration 43 RMS(Cart)= 0.00024199 RMS(Int)= 0.17108814 Iteration 44 RMS(Cart)= 0.00018444 RMS(Int)= 0.22398115 Iteration 45 RMS(Cart)= 0.00008791 RMS(Int)= 0.17579944 Iteration 46 RMS(Cart)= 0.00016974 RMS(Int)= 0.22375043 Iteration 47 RMS(Cart)= 0.00027884 RMS(Int)= 0.17528352 Iteration 48 RMS(Cart)= 0.00017300 RMS(Int)= 0.15769247 Iteration 49 RMS(Cart)= 0.00021941 RMS(Int)= 0.24226865 Iteration 50 RMS(Cart)= 0.00013732 RMS(Int)= 0.23783695 Iteration 51 RMS(Cart)= 0.00016348 RMS(Int)= 0.16067772 Iteration 52 RMS(Cart)= 0.00021212 RMS(Int)= 0.23894403 Iteration 53 RMS(Cart)= 0.00015792 RMS(Int)= 0.15436062 Iteration 54 RMS(Cart)= 0.00022838 RMS(Int)= 0.24555185 Iteration 55 RMS(Cart)= 0.00010942 RMS(Int)= 0.24197102 Iteration 56 RMS(Cart)= 0.00013058 RMS(Int)= 0.15456592 Iteration 57 RMS(Cart)= 0.00022813 RMS(Int)= 0.24531256 Iteration 58 RMS(Cart)= 0.00011042 RMS(Int)= 0.24141013 Iteration 59 RMS(Cart)= 0.00013413 RMS(Int)= 0.15639349 Iteration 60 RMS(Cart)= 0.00022354 RMS(Int)= 0.24341645 Iteration 61 RMS(Cart)= 0.00012420 RMS(Int)= 0.23722323 Iteration 62 RMS(Cart)= 0.00016557 RMS(Int)= 0.16217196 Iteration 63 RMS(Cart)= 0.00020891 RMS(Int)= 0.23707382 Iteration 64 RMS(Cart)= 0.00016982 RMS(Int)= 0.16120304 Iteration 65 RMS(Cart)= 0.00021096 RMS(Int)= 0.23843200 Iteration 66 RMS(Cart)= 0.00016171 RMS(Int)= 0.15527675 Iteration 67 RMS(Cart)= 0.00022631 RMS(Int)= 0.24462354 Iteration 68 RMS(Cart)= 0.00011614 RMS(Int)= 0.24061777 Iteration 69 RMS(Cart)= 0.00014031 RMS(Int)= 0.15736549 Iteration 70 RMS(Cart)= 0.00022119 RMS(Int)= 0.24241306 Iteration 71 RMS(Cart)= 0.00013148 RMS(Int)= 0.23324069 Iteration 72 RMS(Cart)= 0.00006455 RMS(Int)= 0.16630250 Iteration 73 RMS(Cart)= 0.00019622 RMS(Int)= 0.23351988 Iteration 74 RMS(Cart)= 0.00020344 RMS(Int)= 0.16057476 Iteration 75 RMS(Cart)= 0.00021220 RMS(Int)= 0.23925619 Iteration 76 RMS(Cart)= 0.00015763 RMS(Int)= 0.21568666 Iteration 77 RMS(Cart)= 0.00010910 RMS(Int)= 0.18414721 Iteration 78 RMS(Cart)= 0.00014746 RMS(Int)= 0.21473589 Iteration 79 RMS(Cart)= 0.00011226 RMS(Int)= 0.18474474 Iteration 80 RMS(Cart)= 0.00014522 RMS(Int)= 0.21475977 Iteration 81 RMS(Cart)= 0.00011278 RMS(Int)= 0.18370358 Iteration 82 RMS(Cart)= 0.00014739 RMS(Int)= 0.21605949 Iteration 83 RMS(Cart)= 0.00033962 RMS(Int)= 0.18300601 Iteration 84 RMS(Cart)= 0.00047603 RMS(Int)= 0.21552054 Iteration 85 RMS(Cart)= 0.00035335 RMS(Int)= 0.18027585 Iteration 86 RMS(Cart)= 0.00015838 RMS(Int)= 0.21877274 Iteration 87 RMS(Cart)= 0.00010235 RMS(Int)= 0.18040654 Iteration 88 RMS(Cart)= 0.00015704 RMS(Int)= 0.21930154 Iteration 89 RMS(Cart)= 0.00031404 RMS(Int)= 0.17969877 Iteration 90 RMS(Cart)= 0.00016166 RMS(Int)= 0.17699789 Iteration 91 RMS(Cart)= 0.00016660 RMS(Int)= 0.22275968 Iteration 92 RMS(Cart)= 0.00028758 RMS(Int)= 0.17586325 Iteration 93 RMS(Cart)= 0.00017176 RMS(Int)= 0.21791474 Iteration 94 RMS(Cart)= 0.00010321 RMS(Int)= 0.18190639 Iteration 95 RMS(Cart)= 0.00015371 RMS(Int)= 0.21726499 Iteration 96 RMS(Cart)= 0.00010615 RMS(Int)= 0.18185567 Iteration 97 RMS(Cart)= 0.00015297 RMS(Int)= 0.21784452 Iteration 98 RMS(Cart)= 0.00032524 RMS(Int)= 0.18124504 Iteration 99 RMS(Cart)= 0.00015760 RMS(Int)= 0.17930840 Iteration100 RMS(Cart)= 0.00016047 RMS(Int)= 0.22031360 New curvilinear step not converged. ITry= 7 IFail=1 DXMaxC= 1.06D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00268160 RMS(Int)= 0.02117460 New curvilinear step failed, DQL= 5.43D+00 SP=-1.82D-02. ITry= 8 IFail=1 DXMaxC= 1.91D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00251307 RMS(Int)= 0.01842059 Iteration 2 RMS(Cart)= 0.00001211 RMS(Int)= 0.01841078 Iteration 3 RMS(Cart)= 0.00001207 RMS(Int)= 0.01840101 Iteration 4 RMS(Cart)= 0.00001203 RMS(Int)= 0.01839126 Iteration 5 RMS(Cart)= 0.00001199 RMS(Int)= 0.01838155 Iteration 6 RMS(Cart)= 0.00001195 RMS(Int)= 0.01837187 Iteration 7 RMS(Cart)= 0.00001192 RMS(Int)= 0.01836222 Iteration 8 RMS(Cart)= 0.00001188 RMS(Int)= 0.01835260 Iteration 9 RMS(Cart)= 0.00001184 RMS(Int)= 0.01834301 Iteration 10 RMS(Cart)= 0.00001180 RMS(Int)= 0.01833345 Iteration 11 RMS(Cart)= 0.00001176 RMS(Int)= 0.01832393 Iteration 12 RMS(Cart)= 0.00001172 RMS(Int)= 0.01831443 Iteration 13 RMS(Cart)= 0.00001169 RMS(Int)= 0.01830497 Iteration 14 RMS(Cart)= 0.00001165 RMS(Int)= 0.01829554 Iteration 15 RMS(Cart)= 0.00001161 RMS(Int)= 0.01828613 Iteration 16 RMS(Cart)= 0.00001157 RMS(Int)= 0.01827676 Iteration 17 RMS(Cart)= 0.00001154 RMS(Int)= 0.01826742 Iteration 18 RMS(Cart)= 0.00001150 RMS(Int)= 0.01825811 Iteration 19 RMS(Cart)= 0.00001146 RMS(Int)= 0.01824883 Iteration 20 RMS(Cart)= 0.00001143 RMS(Int)= 0.01823957 Iteration 21 RMS(Cart)= 0.00001139 RMS(Int)= 0.01823035 Iteration 22 RMS(Cart)= 0.00001135 RMS(Int)= 0.01822116 Iteration 23 RMS(Cart)= 0.00001132 RMS(Int)= 0.01821199 Iteration 24 RMS(Cart)= 0.00001128 RMS(Int)= 0.01820286 Iteration 25 RMS(Cart)= 0.00001125 RMS(Int)= 0.01819375 Iteration 26 RMS(Cart)= 0.00001121 RMS(Int)= 0.01818467 Iteration 27 RMS(Cart)= 0.00001118 RMS(Int)= 0.01817562 Iteration 28 RMS(Cart)= 0.00001114 RMS(Int)= 0.01816660 Iteration 29 RMS(Cart)= 0.00001111 RMS(Int)= 0.01815761 Iteration 30 RMS(Cart)= 0.00001107 RMS(Int)= 0.01814865 Iteration 31 RMS(Cart)= 0.00001104 RMS(Int)= 0.01813971 Iteration 32 RMS(Cart)= 0.00001100 RMS(Int)= 0.01813081 Iteration 33 RMS(Cart)= 0.00001097 RMS(Int)= 0.01812193 Iteration 34 RMS(Cart)= 0.00001093 RMS(Int)= 0.01811308 Iteration 35 RMS(Cart)= 0.00001090 RMS(Int)= 0.01810425 Iteration 36 RMS(Cart)= 0.00001086 RMS(Int)= 0.01809546 Iteration 37 RMS(Cart)= 0.00001083 RMS(Int)= 0.01808669 Iteration 38 RMS(Cart)= 0.00001080 RMS(Int)= 0.01807795 Iteration 39 RMS(Cart)= 0.00001076 RMS(Int)= 0.01806923 Iteration 40 RMS(Cart)= 0.00001073 RMS(Int)= 0.01806055 Iteration 41 RMS(Cart)= 0.00001069 RMS(Int)= 0.01805189 Iteration 42 RMS(Cart)= 0.00001066 RMS(Int)= 0.01804326 Iteration 43 RMS(Cart)= 0.00001063 RMS(Int)= 0.01803465 Iteration 44 RMS(Cart)= 0.00001060 RMS(Int)= 0.01802608 Iteration 45 RMS(Cart)= 0.00001056 RMS(Int)= 0.01801753 Iteration 46 RMS(Cart)= 0.00001053 RMS(Int)= 0.01800900 Iteration 47 RMS(Cart)= 0.00001050 RMS(Int)= 0.01800050 Iteration 48 RMS(Cart)= 0.00001046 RMS(Int)= 0.01799203 Iteration 49 RMS(Cart)= 0.00001043 RMS(Int)= 0.01798358 Iteration 50 RMS(Cart)= 0.00001040 RMS(Int)= 0.01797516 Iteration 51 RMS(Cart)= 0.00001037 RMS(Int)= 0.01796677 Iteration 52 RMS(Cart)= 0.00001034 RMS(Int)= 0.01795840 Iteration 53 RMS(Cart)= 0.00001030 RMS(Int)= 0.01795006 Iteration 54 RMS(Cart)= 0.00001027 RMS(Int)= 0.01794175 Iteration 55 RMS(Cart)= 0.00001024 RMS(Int)= 0.01793345 Iteration 56 RMS(Cart)= 0.00001021 RMS(Int)= 0.01792519 Iteration 57 RMS(Cart)= 0.00001018 RMS(Int)= 0.01791695 Iteration 58 RMS(Cart)= 0.00001015 RMS(Int)= 0.01790873 Iteration 59 RMS(Cart)= 0.00001011 RMS(Int)= 0.01790055 Iteration 60 RMS(Cart)= 0.00001008 RMS(Int)= 0.01789238 Iteration 61 RMS(Cart)= 0.00001005 RMS(Int)= 0.01788424 Iteration 62 RMS(Cart)= 0.00001002 RMS(Int)= 0.01787613 Iteration 63 RMS(Cart)= 0.00000999 RMS(Int)= 0.01786804 Iteration 64 RMS(Cart)= 0.00000996 RMS(Int)= 0.01785997 Iteration 65 RMS(Cart)= 0.00000992 RMS(Int)= 0.01785193 Iteration 66 RMS(Cart)= 0.00000989 RMS(Int)= 0.01784392 Iteration 67 RMS(Cart)= 0.00000986 RMS(Int)= 0.01783593 Iteration 68 RMS(Cart)= 0.00000983 RMS(Int)= 0.01782796 Iteration 69 RMS(Cart)= 0.00000979 RMS(Int)= 0.01782000 Iteration 70 RMS(Cart)= 0.00000976 RMS(Int)= 0.01781206 Iteration 71 RMS(Cart)= 0.00000972 RMS(Int)= 0.01780374 Iteration 72 RMS(Cart)= 0.00000956 RMS(Int)= 0.39712311 Iteration 73 RMS(Cart)= 0.01790622 RMS(Int)= 0.39621908 Iteration 74 RMS(Cart)= 0.00126465 RMS(Int)= 0.37118126 Iteration 75 RMS(Cart)= 0.00131243 RMS(Int)= 0.34597569 Iteration 76 RMS(Cart)= 0.00137743 RMS(Int)= 0.32095562 Iteration 77 RMS(Cart)= 0.00137150 RMS(Int)= 0.29635216 Iteration 78 RMS(Cart)= 0.00129137 RMS(Int)= 0.27280544 Iteration 79 RMS(Cart)= 0.00112969 RMS(Int)= 0.25230833 Iteration 80 RMS(Cart)= 0.00078442 RMS(Int)= 0.23962298 Iteration 81 RMS(Cart)= 0.00033431 RMS(Int)= 0.23518709 Iteration 82 RMS(Cart)= 0.00021159 RMS(Int)= 0.23250800 Iteration 83 RMS(Cart)= 0.00017975 RMS(Int)= 0.23024786 Iteration 84 RMS(Cart)= 0.00016637 RMS(Int)= 0.22815322 Iteration 85 RMS(Cart)= 0.00015939 RMS(Int)= 0.22613715 Iteration 86 RMS(Cart)= 0.00015542 RMS(Int)= 0.22415733 Iteration 87 RMS(Cart)= 0.00015315 RMS(Int)= 0.22218651 Iteration 88 RMS(Cart)= 0.00015202 RMS(Int)= 0.22020128 Iteration 89 RMS(Cart)= 0.00015176 RMS(Int)= 0.21817444 Iteration 90 RMS(Cart)= 0.00015230 RMS(Int)= 0.21606401 Iteration 91 RMS(Cart)= 0.00015361 RMS(Int)= 0.21378434 Iteration 92 RMS(Cart)= 0.00015623 RMS(Int)= 0.21108014 Iteration 93 RMS(Cart)= 0.00016147 RMS(Int)= 0.20600017 Iteration 94 RMS(Cart)= 0.00018080 RMS(Int)= 0.19175283 Iteration 95 RMS(Cart)= 0.00012274 RMS(Int)= 0.20398682 Iteration 96 RMS(Cart)= 0.00006189 RMS(Int)= 0.19473186 Iteration 97 RMS(Cart)= 0.00011628 RMS(Int)= 0.20386120 Iteration 98 RMS(Cart)= 0.00019335 RMS(Int)= 0.19413976 Iteration 99 RMS(Cart)= 0.00011917 RMS(Int)= 0.18027256 New curvilinear step failed, DQL= 5.44D+00 SP=-3.27D-01. ITry= 9 IFail=1 DXMaxC= 9.80D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00237718 RMS(Int)= 0.01591174 Iteration 2 RMS(Cart)= 0.00001974 RMS(Int)= 0.01589714 Iteration 3 RMS(Cart)= 0.00001967 RMS(Int)= 0.01588259 Iteration 4 RMS(Cart)= 0.00001960 RMS(Int)= 0.01586808 Iteration 5 RMS(Cart)= 0.00001953 RMS(Int)= 0.01585363 Iteration 6 RMS(Cart)= 0.00001946 RMS(Int)= 0.01583923 Iteration 7 RMS(Cart)= 0.00001940 RMS(Int)= 0.01582488 Iteration 8 RMS(Cart)= 0.00001933 RMS(Int)= 0.01581057 Iteration 9 RMS(Cart)= 0.00001927 RMS(Int)= 0.01579632 Iteration 10 RMS(Cart)= 0.00001920 RMS(Int)= 0.01578211 Iteration 11 RMS(Cart)= 0.00001913 RMS(Int)= 0.01576796 Iteration 12 RMS(Cart)= 0.00001907 RMS(Int)= 0.01575385 Iteration 13 RMS(Cart)= 0.00001900 RMS(Int)= 0.01573979 Iteration 14 RMS(Cart)= 0.00001894 RMS(Int)= 0.01572578 Iteration 15 RMS(Cart)= 0.00001888 RMS(Int)= 0.01571181 Iteration 16 RMS(Cart)= 0.00001881 RMS(Int)= 0.01569789 Iteration 17 RMS(Cart)= 0.00001875 RMS(Int)= 0.01568402 Iteration 18 RMS(Cart)= 0.00001869 RMS(Int)= 0.01567020 Iteration 19 RMS(Cart)= 0.00001862 RMS(Int)= 0.01565642 Iteration 20 RMS(Cart)= 0.00001856 RMS(Int)= 0.01564269 Iteration 21 RMS(Cart)= 0.00001850 RMS(Int)= 0.01562900 Iteration 22 RMS(Cart)= 0.00001844 RMS(Int)= 0.01561536 Iteration 23 RMS(Cart)= 0.00001838 RMS(Int)= 0.01560177 Iteration 24 RMS(Cart)= 0.00001832 RMS(Int)= 0.01558822 Iteration 25 RMS(Cart)= 0.00001826 RMS(Int)= 0.01557472 Iteration 26 RMS(Cart)= 0.00001820 RMS(Int)= 0.01556126 Iteration 27 RMS(Cart)= 0.00001814 RMS(Int)= 0.01554785 Iteration 28 RMS(Cart)= 0.00001808 RMS(Int)= 0.01553448 Iteration 29 RMS(Cart)= 0.00001802 RMS(Int)= 0.01552115 Iteration 30 RMS(Cart)= 0.00001796 RMS(Int)= 0.01550787 Iteration 31 RMS(Cart)= 0.00001790 RMS(Int)= 0.01549463 Iteration 32 RMS(Cart)= 0.00001784 RMS(Int)= 0.01548144 Iteration 33 RMS(Cart)= 0.00001778 RMS(Int)= 0.01546829 Iteration 34 RMS(Cart)= 0.00001772 RMS(Int)= 0.01545518 Iteration 35 RMS(Cart)= 0.00001767 RMS(Int)= 0.01544211 Iteration 36 RMS(Cart)= 0.00001761 RMS(Int)= 0.01542909 Iteration 37 RMS(Cart)= 0.00001755 RMS(Int)= 0.01541611 Iteration 38 RMS(Cart)= 0.00001749 RMS(Int)= 0.01540317 Iteration 39 RMS(Cart)= 0.00001744 RMS(Int)= 0.01539027 Iteration 40 RMS(Cart)= 0.00001738 RMS(Int)= 0.01537742 Iteration 41 RMS(Cart)= 0.00001733 RMS(Int)= 0.01536460 Iteration 42 RMS(Cart)= 0.00001727 RMS(Int)= 0.01535183 Iteration 43 RMS(Cart)= 0.00001722 RMS(Int)= 0.01533910 Iteration 44 RMS(Cart)= 0.00001716 RMS(Int)= 0.01532641 Iteration 45 RMS(Cart)= 0.00001711 RMS(Int)= 0.01531376 Iteration 46 RMS(Cart)= 0.00001705 RMS(Int)= 0.01530115 Iteration 47 RMS(Cart)= 0.00001700 RMS(Int)= 0.01528858 Iteration 48 RMS(Cart)= 0.00001694 RMS(Int)= 0.01527605 Iteration 49 RMS(Cart)= 0.00001689 RMS(Int)= 0.01526356 Iteration 50 RMS(Cart)= 0.00001683 RMS(Int)= 0.01525111 Iteration 51 RMS(Cart)= 0.00001678 RMS(Int)= 0.01523871 Iteration 52 RMS(Cart)= 0.00001673 RMS(Int)= 0.01522634 Iteration 53 RMS(Cart)= 0.00001667 RMS(Int)= 0.01521400 Iteration 54 RMS(Cart)= 0.00001662 RMS(Int)= 0.01520171 Iteration 55 RMS(Cart)= 0.00001657 RMS(Int)= 0.01518946 Iteration 56 RMS(Cart)= 0.00001652 RMS(Int)= 0.01517724 Iteration 57 RMS(Cart)= 0.00001647 RMS(Int)= 0.01516507 Iteration 58 RMS(Cart)= 0.00001641 RMS(Int)= 0.01515293 Iteration 59 RMS(Cart)= 0.00001636 RMS(Int)= 0.01514083 Iteration 60 RMS(Cart)= 0.00001631 RMS(Int)= 0.01512877 Iteration 61 RMS(Cart)= 0.00001626 RMS(Int)= 0.01511674 Iteration 62 RMS(Cart)= 0.00001621 RMS(Int)= 0.01510476 Iteration 63 RMS(Cart)= 0.00001616 RMS(Int)= 0.01509281 Iteration 64 RMS(Cart)= 0.00001611 RMS(Int)= 0.01508089 Iteration 65 RMS(Cart)= 0.00001606 RMS(Int)= 0.01506902 Iteration 66 RMS(Cart)= 0.00001600 RMS(Int)= 0.01505718 Iteration 67 RMS(Cart)= 0.00001595 RMS(Int)= 0.01504537 Iteration 68 RMS(Cart)= 0.00001590 RMS(Int)= 0.01503361 Iteration 69 RMS(Cart)= 0.00001585 RMS(Int)= 0.01502188 Iteration 70 RMS(Cart)= 0.00001580 RMS(Int)= 0.01501018 Iteration 71 RMS(Cart)= 0.00001575 RMS(Int)= 0.01499852 Iteration 72 RMS(Cart)= 0.00001570 RMS(Int)= 0.01498690 Iteration 73 RMS(Cart)= 0.00001565 RMS(Int)= 0.01497530 Iteration 74 RMS(Cart)= 0.00001560 RMS(Int)= 0.01496375 Iteration 75 RMS(Cart)= 0.00001555 RMS(Int)= 0.01495222 Iteration 76 RMS(Cart)= 0.00001550 RMS(Int)= 0.01494072 Iteration 77 RMS(Cart)= 0.00001545 RMS(Int)= 0.01492925 Iteration 78 RMS(Cart)= 0.00001539 RMS(Int)= 0.01491779 Iteration 79 RMS(Cart)= 0.00001533 RMS(Int)= 0.01490629 Iteration 80 RMS(Cart)= 0.00001526 RMS(Int)= 0.01489090 Iteration 81 RMS(Cart)= 0.00001457 RMS(Int)= 0.39661068 Iteration 82 RMS(Cart)= 0.01683746 RMS(Int)= 0.39573979 Iteration 83 RMS(Cart)= 0.00100881 RMS(Int)= 0.37066308 Iteration 84 RMS(Cart)= 0.00105349 RMS(Int)= 0.34540958 Iteration 85 RMS(Cart)= 0.00110716 RMS(Int)= 0.32030010 Iteration 86 RMS(Cart)= 0.00110261 RMS(Int)= 0.29557292 Iteration 87 RMS(Cart)= 0.00104010 RMS(Int)= 0.27187950 Iteration 88 RMS(Cart)= 0.00091244 RMS(Int)= 0.25121281 Iteration 89 RMS(Cart)= 0.00063841 RMS(Int)= 0.23833352 Iteration 90 RMS(Cart)= 0.00027387 RMS(Int)= 0.23380939 Iteration 91 RMS(Cart)= 0.00017199 RMS(Int)= 0.23110494 Iteration 92 RMS(Cart)= 0.00014575 RMS(Int)= 0.22882903 Iteration 93 RMS(Cart)= 0.00013474 RMS(Int)= 0.22672266 Iteration 94 RMS(Cart)= 0.00012900 RMS(Int)= 0.22469701 Iteration 95 RMS(Cart)= 0.00012572 RMS(Int)= 0.22270905 Iteration 96 RMS(Cart)= 0.00012383 RMS(Int)= 0.22073123 Iteration 97 RMS(Cart)= 0.00012286 RMS(Int)= 0.21874000 Iteration 98 RMS(Cart)= 0.00012260 RMS(Int)= 0.21670813 Iteration 99 RMS(Cart)= 0.00012298 RMS(Int)= 0.21459378 Iteration100 RMS(Cart)= 0.00012396 RMS(Int)= 0.21231191 New curvilinear step not converged. ITry=10 IFail=1 DXMaxC= 9.59D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00876913 RMS(Int)= 0.40039691 XScale= 0.12038179 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00175383 RMS(Int)= 0.04592070 XScale= 24.25920973 RedQX1 iteration 2 Try 2 RMS(Cart)= 0.00175391 RMS(Int)= 0.39695942 XScale= 0.12043877 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00168375 RMS(Int)= 0.39694027 XScale= 0.12044640 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00033675 RMS(Int)= 0.04552111 XScale= 18.40402870 RedQX1 iteration 4 Try 2 RMS(Cart)= 0.00033677 RMS(Int)= 0.38732684 XScale= 0.12348047 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00033408 RMS(Int)= 0.38660796 XScale= 0.12371159 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00006682 RMS(Int)= 0.04543584 XScale= 16.62500904 RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00006682 RMS(Int)= 0.04534969 XScale= 14.04699463 RedQX1 iteration 6 Try 3 RMS(Cart)= 0.00006682 RMS(Int)= 0.04529216 XScale= 9.93261137 RedQX1 iteration 6 Try 4 RMS(Cart)= 0.00006683 RMS(Int)= 0.04644661 XScale= 3.47253418 RedQX1 iteration 6 Try 5 RMS(Cart)= 0.00006688 RMS(Int)= 0.38827877 XScale= 0.12317593 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00006645 RMS(Int)= 0.38816610 XScale= 0.12321192 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00001329 RMS(Int)= 0.05002147 XScale= 1.95736864 RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00001330 RMS(Int)= 0.11759012 XScale= 0.42936607 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00001330 RMS(Int)= 0.11749021 XScale= 0.42978328 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000266 RMS(Int)= 0.05213881 XScale= 1.65076223 RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.05577486 XScale= 1.34216944 RedQX1 iteration 10 Try 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.06265077 XScale= 1.03278673 RedQX1 iteration 10 Try 4 RMS(Cart)= 0.00000266 RMS(Int)= 0.07750128 XScale= 0.72637401 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000266 RMS(Int)= 0.07749698 XScale= 0.72643234 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.06471531 XScale= 0.97143447 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.06303828 XScale= 1.02052464 RedQX1 iteration 13 Try 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.06343772 XScale= 1.00826612 RedQX1 iteration 13 Try 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.06384955 XScale= 0.99601153 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.06384955 XScale= 0.99601160 RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.06351906 XScale= 1.00581557 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14304 -0.02539 0.01618 -0.07399 -0.00314 3.13990 R2 3.19714 -0.00268 0.01963 -0.01670 0.00017 3.19732 R3 3.00750 -0.01255 -0.00032 -0.01963 -0.00111 3.00639 R4 2.08155 -0.00697 -0.00252 -0.01537 -0.00076 2.08079 R5 2.62295 -0.01943 0.00459 -0.01605 -0.00063 2.62233 R6 2.75610 -0.02607 0.01865 -0.02579 -0.00035 2.75575 R7 2.75587 -0.02557 0.01576 -0.01973 -0.00021 2.75566 R8 2.03287 0.00704 -0.00446 0.01351 0.00049 2.03336 R9 2.80994 -0.03714 0.01859 -0.03293 -0.00077 2.80917 R10 2.62875 -0.02749 0.01723 -0.01295 0.00023 2.62898 R11 2.62804 -0.02826 0.01718 -0.01364 0.00019 2.62823 R12 2.76100 -0.02751 0.01626 -0.02087 -0.00025 2.76076 R13 2.53883 -0.02554 0.01067 -0.01474 -0.00022 2.53861 R14 2.74375 -0.02916 0.01566 -0.02456 -0.00048 2.74327 R15 2.04047 0.00569 -0.00418 0.01264 0.00046 2.04093 R16 2.53778 -0.02475 0.01065 -0.01422 -0.00019 2.53758 R17 2.04056 0.00567 -0.00414 0.01261 0.00046 2.04102 R18 2.62073 -0.02068 0.00585 -0.01706 -0.00061 2.62012 R19 2.03309 0.00728 -0.00428 0.01372 0.00051 2.03360 R20 2.87507 -0.00865 0.00460 -0.00651 -0.00007 2.87499 R21 2.91142 0.00252 0.00138 0.01141 0.00068 2.91210 R22 3.01786 -0.01623 0.00803 -0.03261 -0.00136 3.01650 R23 2.04084 0.01076 -0.00568 0.02141 0.00085 2.04169 R24 2.79932 -0.00566 0.00513 -0.00877 -0.00019 2.79912 R25 2.05163 0.00706 -0.00473 0.01413 0.00051 2.05214 R26 2.08536 0.00257 -0.00195 0.00528 0.00018 2.08554 R27 2.76181 -0.01160 -0.00034 -0.01513 -0.00084 2.76097 R28 1.92383 0.00088 -0.00040 0.00149 0.00006 1.92389 R29 2.07294 0.00470 -0.00298 0.00939 0.00035 2.07329 R30 2.04653 0.00809 -0.00654 0.01691 0.00056 2.04709 R31 2.04799 0.00838 -0.00583 0.01701 0.00061 2.04859 R32 2.04781 0.00616 -0.00551 0.01361 0.00044 2.04825 A1 1.84726 0.01218 -0.03406 0.04115 0.00034 1.84761 A2 1.65214 0.00361 0.01815 0.02564 0.00244 1.65458 A3 1.47668 0.02417 0.04005 0.14508 0.01029 1.48697 A4 1.65063 0.00256 0.00378 0.01310 0.00091 1.65153 A5 1.48679 0.00659 0.01712 0.04303 0.00327 1.49006 A6 3.12646 0.03286 0.07510 0.20213 0.01508 3.14154 A7 2.15695 0.00997 -0.00314 0.03061 0.00150 2.15846 A8 1.96762 -0.00407 -0.00641 -0.02396 -0.00169 1.96593 A9 2.14995 -0.00600 0.00782 -0.00822 -0.00001 2.14994 A10 2.05054 0.00373 -0.00488 0.01019 0.00028 2.05082 A11 2.15369 -0.00097 0.00738 -0.00158 0.00032 2.15401 A12 2.07886 -0.00275 -0.00254 -0.00858 -0.00060 2.07826 A13 2.09105 -0.00014 -0.00041 -0.00495 -0.00029 2.09076 A14 2.07493 0.00047 -0.00269 0.01001 0.00040 2.07532 A15 2.11711 -0.00031 0.00309 -0.00495 -0.00010 2.11701 A16 2.11131 0.00153 0.00224 -0.00126 0.00005 2.11136 A17 2.09044 0.00137 0.00081 -0.00057 0.00002 2.09046 A18 2.08115 -0.00290 -0.00305 0.00181 -0.00007 2.08108 A19 2.01834 0.00081 -0.00713 0.00761 0.00002 2.01836 A20 2.15245 -0.00174 0.00505 -0.00543 -0.00002 2.15243 A21 2.03587 0.00137 -0.00254 0.00610 0.00019 2.03606 A22 2.09473 0.00038 -0.00254 -0.00058 -0.00017 2.09456 A23 2.15016 -0.00132 0.00484 -0.00409 0.00004 2.15020 A24 2.09619 0.00000 -0.00242 -0.00180 -0.00023 2.09596 A25 2.03672 0.00132 -0.00243 0.00594 0.00019 2.03691 A26 2.01662 0.00106 -0.00741 0.00848 0.00005 2.01667 A27 2.06703 0.00100 -0.00080 0.00580 0.00027 2.06730 A28 2.05576 -0.00018 -0.00638 -0.00156 -0.00043 2.05533 A29 2.15950 -0.00078 0.00712 -0.00381 0.00018 2.15968 A30 2.11534 0.00001 -0.00280 -0.00229 -0.00029 2.11505 A31 1.82489 0.00760 -0.00747 0.02626 0.00102 1.82590 A32 2.33913 -0.00745 0.01038 -0.02186 -0.00061 2.33852 A33 1.84385 0.00508 -0.01859 0.03618 0.00090 1.84475 A34 1.82512 -0.00795 0.01953 -0.02876 -0.00048 1.82464 A35 2.00545 0.00134 0.00413 -0.00110 0.00017 2.00562 A36 2.01270 -0.00027 0.01266 -0.02342 -0.00057 2.01213 A37 1.89400 -0.00039 -0.00730 0.00282 -0.00024 1.89377 A38 1.88623 0.00207 -0.00845 0.01253 0.00021 1.88644 A39 1.91423 -0.00183 -0.00729 -0.00328 -0.00059 1.91363 A40 1.90549 -0.00158 -0.00181 -0.01323 -0.00080 1.90469 A41 1.87094 0.00558 -0.00186 0.02800 0.00141 1.87235 A42 1.88620 0.00113 -0.00185 0.00343 0.00008 1.88627 A43 2.02523 -0.00410 0.01398 -0.02377 -0.00052 2.02471 A44 1.85877 0.00086 -0.00148 0.00878 0.00039 1.85916 A45 1.88294 0.00160 -0.00957 0.01286 0.00018 1.88312 A46 1.88432 0.00102 -0.00199 0.01623 0.00076 1.88508 A47 1.94023 -0.00228 0.00298 -0.01717 -0.00076 1.93947 A48 2.04347 -0.00867 0.00565 -0.03394 -0.00156 2.04191 A49 1.74383 0.01111 -0.02167 0.03870 0.00093 1.74476 A50 1.88974 0.00309 -0.00791 0.02182 0.00075 1.89050 A51 1.97410 -0.00577 0.00529 -0.02180 -0.00089 1.97320 A52 1.93745 0.00320 0.00744 0.00184 0.00051 1.93796 A53 1.85856 -0.00193 0.00967 -0.00071 0.00046 1.85901 A54 1.78689 -0.00340 -0.01035 -0.00673 -0.00094 1.78595 A55 1.94633 0.00213 0.00340 0.01011 0.00071 1.94703 A56 1.94477 0.00258 -0.00535 0.00672 0.00010 1.94487 A57 1.91951 -0.00140 -0.00331 -0.01668 -0.00110 1.91841 A58 2.00048 -0.00047 0.00429 -0.00430 0.00001 2.00049 A59 1.86717 0.00054 0.01085 0.01029 0.00115 1.86831 D1 2.07924 -0.00112 -0.00627 -0.02890 -0.00193 2.07731 D2 -1.19960 -0.00255 -0.02248 -0.04239 -0.00352 -1.20311 D3 -2.52665 0.00400 0.00100 -0.00304 -0.00022 -2.52687 D4 0.47770 0.00256 -0.01521 -0.01653 -0.00181 0.47589 D5 0.62309 -0.01363 -0.04695 -0.11173 -0.00835 0.61473 D6 -2.65575 -0.01506 -0.06316 -0.12521 -0.00994 -2.66570 D7 0.39259 -0.00014 0.01311 0.03565 0.00264 0.39524 D8 2.53008 -0.00396 0.00713 0.01824 0.00137 2.53145 D9 -1.81284 -0.00042 0.00536 0.04066 0.00251 -1.81033 D10 -1.28584 -0.00603 -0.00396 0.00042 -0.00021 -1.28605 D11 0.85165 -0.00985 -0.00994 -0.01699 -0.00148 0.85016 D12 2.79192 -0.00631 -0.01170 0.00544 -0.00035 2.79157 D13 1.84116 0.02564 0.06857 0.19527 0.01433 1.85549 D14 -2.30454 0.02183 0.06259 0.17786 0.01306 -2.29148 D15 -0.36427 0.02536 0.06083 0.20029 0.01420 -0.35007 D16 -0.71507 -0.00563 0.01752 -0.01131 0.00039 -0.71468 D17 1.33662 -0.00820 0.00938 -0.02995 -0.00110 1.33552 D18 -2.86144 -0.00433 0.02183 -0.00555 0.00090 -2.86054 D19 1.14084 0.00732 -0.01467 0.03439 0.00110 1.14194 D20 -3.09066 0.00476 -0.02281 0.01575 -0.00039 -3.09105 D21 -1.00553 0.00862 -0.01036 0.04015 0.00161 -1.00392 D22 -0.14979 0.00016 -0.01879 0.00179 -0.37476 -0.52455 D23 1.90190 -0.00240 -0.02693 -0.01685 -0.37625 1.52565 D24 -2.29616 0.00146 -0.01448 0.00755 -0.37425 -2.67041 D25 3.02509 0.00024 -0.01747 -0.00521 -0.00125 3.02384 D26 -0.10154 -0.00039 -0.01404 -0.00795 -0.00120 -0.10273 D27 0.03484 0.00149 0.00119 0.01040 0.00061 0.03545 D28 -3.09178 0.00085 0.00462 0.00765 0.00066 -3.09112 D29 -3.07494 -0.00074 0.01152 0.00631 0.00098 -3.07396 D30 -0.01487 0.00056 0.01330 0.02767 0.00227 -0.01260 D31 -0.06996 -0.00072 -0.00525 -0.00358 -0.00046 -0.07042 D32 2.99011 0.00058 -0.00347 0.01778 0.00082 2.99094 D33 0.01764 -0.00116 0.00231 -0.00982 -0.00040 0.01724 D34 -3.13878 -0.00044 0.00152 -0.00199 -0.00002 -3.13880 D35 -3.13825 -0.00054 -0.00093 -0.00714 -0.00044 -3.13870 D36 -0.01149 0.00018 -0.00172 0.00069 -0.00006 -0.01156 D37 3.12962 0.00046 -0.00247 0.00377 0.00007 3.12969 D38 -0.03798 0.00013 -0.00204 0.00310 0.00006 -0.03791 D39 0.00323 -0.00029 -0.00162 -0.00438 -0.00033 0.00290 D40 3.11882 -0.00061 -0.00119 -0.00506 -0.00033 3.11848 D41 3.13478 0.00000 0.01261 0.00438 0.00092 3.13570 D42 -0.02188 0.00073 0.01178 0.01234 0.00131 -0.02057 D43 0.01849 -0.00040 -0.00911 -0.00685 -0.00086 0.01763 D44 -3.09723 -0.00014 -0.00959 -0.00615 -0.00086 -3.09809 D45 0.00512 0.00056 -0.00183 0.00367 0.00009 0.00521 D46 -3.09269 -0.00021 -0.00059 -0.00662 -0.00041 -3.09311 D47 3.12116 0.00031 -0.00132 0.00297 0.00009 3.12125 D48 0.02335 -0.00047 -0.00009 -0.00733 -0.00041 0.02293 D49 -0.02173 0.00066 0.00972 0.00991 0.00107 -0.02066 D50 3.13784 0.00011 0.01184 0.00469 0.00090 3.13874 D51 0.00262 -0.00017 0.00070 -0.00160 -0.00005 0.00257 D52 -3.12185 -0.00059 0.00224 -0.00570 -0.00019 -3.12203 D53 3.12565 0.00041 -0.00149 0.00385 0.00013 3.12578 D54 0.00119 -0.00001 0.00006 -0.00025 -0.00001 0.00118 D55 0.01959 -0.00055 -0.01149 -0.00977 -0.00115 0.01844 D56 -3.13859 -0.00016 -0.01299 -0.00586 -0.00102 -3.13961 D57 0.04651 -0.00008 0.00508 -0.00326 0.00009 0.04660 D58 -2.98526 -0.00285 0.00403 -0.03517 -0.00174 -2.98699 D59 3.14153 0.00077 0.00342 0.00777 0.00061 -3.14105 D60 0.10976 -0.00200 0.00238 -0.02414 -0.00122 0.10854 D61 1.66391 -0.00474 0.01075 -0.04826 -0.00208 1.66182 D62 -0.46747 -0.00296 -0.00500 -0.02470 -0.00163 -0.46910 D63 -2.53219 -0.00093 -0.00934 -0.02032 -0.00165 -2.53385 D64 -1.57470 -0.00249 0.01170 -0.02089 -0.00051 -1.57521 D65 2.57711 -0.00071 -0.00404 0.00267 -0.00006 2.57705 D66 0.51238 0.00132 -0.00838 0.00704 -0.00008 0.51230 D67 -1.01923 0.00501 -0.00091 0.03618 0.00194 -1.01729 D68 1.04443 0.00437 -0.00869 0.03057 0.00121 1.04565 D69 3.05132 0.00753 -0.01236 0.04899 0.00202 3.05334 D70 0.98669 -0.00157 0.01802 0.01212 0.00164 0.98833 D71 3.05036 -0.00221 0.01024 0.00651 0.00091 3.05127 D72 -1.22594 0.00095 0.00657 0.02493 0.00171 -1.22422 D73 3.10482 0.00063 0.01034 0.01459 0.00134 3.10616 D74 -1.11470 0.00000 0.00256 0.00898 0.00061 -1.11409 D75 0.89219 0.00316 -0.00111 0.02740 0.00142 0.89360 D76 0.79583 0.00040 -0.00900 0.00091 -0.00048 0.79535 D77 -1.27489 0.00038 -0.00569 0.00031 -0.00030 -1.27519 D78 2.90414 0.00104 -0.02018 0.00237 -0.00098 2.90317 D79 -1.22082 -0.00050 -0.00474 -0.01252 -0.00098 -1.22180 D80 2.99165 -0.00052 -0.00144 -0.01312 -0.00080 2.99085 D81 0.88749 0.00014 -0.01593 -0.01107 -0.00147 0.88602 D82 2.94004 -0.00137 0.00234 -0.00986 -0.00044 2.93959 D83 0.86932 -0.00139 0.00565 -0.01046 -0.00026 0.86906 D84 -1.23483 -0.00073 -0.00885 -0.00840 -0.00094 -1.23577 D85 -0.84714 -0.00212 -0.00897 -0.02268 -0.00168 -0.84883 D86 -2.94557 -0.00088 -0.00586 -0.01857 -0.00131 -2.94688 D87 -2.92275 0.00016 -0.00135 -0.00688 -0.00043 -2.92317 D88 1.26201 0.00140 0.00177 -0.00277 -0.00005 1.26196 D89 1.27538 0.00087 -0.00701 -0.00528 -0.00065 1.27473 D90 -0.82304 0.00212 -0.00389 -0.00118 -0.00028 -0.82332 D91 1.11795 0.00254 0.00671 -0.00239 0.00024 1.11819 D92 -0.89560 -0.00162 0.02740 -0.01291 0.00080 -0.89480 D93 -2.98352 0.00254 0.00684 0.00162 0.00046 -2.98307 D94 -3.10236 0.00345 0.00010 0.01536 0.00085 -3.10151 D95 1.16728 -0.00071 0.02079 0.00484 0.00140 1.16868 D96 -0.92064 0.00345 0.00023 0.01938 0.00106 -0.91958 Item Value Threshold Converged? Maximum Force 0.037144 0.000450 NO RMS Force 0.009076 0.000300 NO Maximum Displacement 0.019020 0.001800 NO RMS Displacement 0.002379 0.001200 NO Predicted change in Energy=-2.080742D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043555 0.188836 -0.149033 2 6 0 -0.018627 -0.013951 1.499923 3 6 0 1.144518 -0.021177 2.256682 4 6 0 1.003688 -0.058201 3.707625 5 6 0 -0.351222 -0.108668 4.317128 6 7 0 -0.513662 -0.158864 5.697498 7 6 0 0.620251 -0.136803 6.417510 8 6 0 1.942937 -0.090622 5.821075 9 7 0 2.150812 -0.062928 4.494720 10 1 0 2.820946 -0.092843 6.450061 11 1 0 0.512992 -0.172346 7.491595 12 6 0 -1.533966 -0.072818 3.460303 13 6 0 -1.353126 0.001846 2.087670 14 6 0 -2.289004 0.225685 0.909269 15 6 0 -2.754713 -1.177421 0.474362 16 7 0 -1.578349 -2.005042 0.120437 17 6 0 -0.732848 -1.222486 -0.778102 18 1 0 -1.283557 -0.802013 -1.628772 19 1 0 0.059744 -1.831798 -1.195258 20 1 0 -1.914392 -2.850848 -0.335824 21 1 0 -3.265878 -1.655923 1.304436 22 1 0 -3.507422 -1.041020 -0.321127 23 6 0 -1.404432 1.012769 -0.161282 24 1 0 -1.253714 2.035640 0.164643 25 1 0 -1.832267 1.056082 -1.156214 26 1 0 -3.161543 0.824015 1.128300 27 1 0 -2.498524 -0.064998 3.937412 28 1 0 2.130755 0.012496 1.827737 29 1 0 0.898328 -0.381439 -0.140501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.661566 0.000000 3 C 2.691298 1.387675 0.000000 4 C 4.003943 2.433318 1.458232 0.000000 5 C 4.486620 2.838350 2.547613 1.486547 0.000000 6 N 5.875698 4.229148 3.822007 2.504412 1.390802 7 C 6.608038 4.960435 4.195321 2.738006 2.314337 8 C 6.298129 4.746152 3.653381 2.312987 2.743237 9 N 5.142283 3.698334 2.454218 1.391199 2.508746 10 H 7.199497 5.707300 4.516634 3.290073 3.822605 11 H 7.669380 6.017295 5.275035 3.817360 3.290617 12 C 3.913706 2.478468 2.936945 2.549720 1.460930 13 C 2.598611 1.458280 2.503462 2.860496 2.446734 14 C 2.482620 2.358157 3.696692 4.330498 3.934500 15 C 3.099300 3.145092 4.440447 5.082541 4.656806 16 N 2.690968 2.881000 3.989144 4.829599 4.765951 17 C 1.691947 2.675831 3.765310 4.949027 5.229493 18 H 2.170026 3.465519 4.647796 5.853365 6.058358 19 H 2.277767 3.251879 4.046106 5.298580 5.790032 20 H 3.574158 3.874517 4.907653 5.715204 5.622545 21 H 3.987364 3.644025 4.799037 5.153370 4.468280 22 H 3.679747 4.067283 5.415324 6.127553 5.687204 23 C 1.590912 2.394621 3.662340 4.681288 4.735296 24 H 2.230148 2.740298 3.789279 4.693907 4.759798 25 H 2.228457 3.389590 4.655061 5.739443 5.788576 26 H 3.428831 3.273868 4.530977 4.977989 4.351600 27 H 4.773923 3.477621 4.012297 3.509749 2.181053 28 H 2.943865 2.174398 1.076007 2.193002 3.517380 29 H 1.101104 1.914902 2.436572 3.863116 4.637482 6 7 8 9 10 6 N 0.000000 7 C 1.343376 0.000000 8 C 2.460651 1.451677 0.000000 9 N 2.924944 2.458698 1.342831 0.000000 10 H 3.419111 2.201375 1.080060 2.067204 0.000000 11 H 2.067119 1.080012 2.200468 3.416970 2.533331 12 C 2.460380 3.659210 4.202668 3.827232 5.282454 13 C 3.709635 4.760353 4.981054 4.251549 6.038403 14 C 5.121217 6.239862 6.491164 5.714081 7.544099 15 C 5.774160 6.913340 7.199749 6.439685 8.244590 16 N 5.970389 6.926564 6.968625 6.067356 7.941942 17 C 6.566029 7.401785 7.210415 6.120680 8.133382 18 H 7.394634 8.295157 8.149635 7.059624 9.089412 19 H 7.116010 7.819298 7.470411 6.314850 8.312588 20 H 6.753503 7.707008 7.772081 6.901634 8.722286 21 H 5.395820 6.599488 7.069791 6.485065 8.122198 22 H 6.779724 7.953900 8.266579 7.494309 9.316452 23 C 6.040820 6.978636 6.943410 5.956109 7.923765 24 H 5.998001 6.879651 6.836285 5.894434 7.787155 25 H 7.084362 8.049790 8.015588 7.003582 8.990431 26 H 5.371676 6.572738 6.993884 6.351423 8.059277 27 H 2.654504 3.985322 4.824460 4.682619 5.883106 28 H 4.690134 4.834246 3.999082 2.668125 4.674756 29 H 6.010449 6.568461 6.059387 4.812010 6.871336 11 12 13 14 15 11 H 0.000000 12 C 4.522307 0.000000 13 C 5.719716 1.386506 0.000000 14 C 7.164958 2.677118 1.521381 0.000000 15 C 7.805743 3.409723 2.440876 1.541018 0.000000 16 N 7.878226 3.858777 2.819278 2.470512 1.481233 17 C 8.428689 4.464034 3.177480 2.714045 2.378789 18 H 9.316928 5.147146 3.803020 2.916974 2.593916 19 H 8.855543 5.225722 4.016972 3.765486 3.337216 20 H 8.621778 4.719402 3.784997 3.340007 2.040318 21 H 7.400121 3.186456 2.649579 2.156591 1.085944 22 H 8.829323 4.373918 3.395713 2.145451 1.103622 23 C 7.977940 3.783008 2.466248 1.596261 2.650328 24 H 7.853705 3.922437 2.800756 2.214098 3.559872 25 H 9.043997 4.761893 3.444383 2.272529 2.915171 26 H 7.415286 2.981871 2.206066 1.080416 2.144503 27 H 4.659717 1.076135 2.176684 3.049270 3.646345 28 H 5.893268 4.012821 3.493581 4.519215 5.207238 29 H 7.644678 4.356270 3.190721 3.410235 3.788978 16 17 18 19 20 16 N 0.000000 17 C 1.461041 0.000000 18 H 2.143342 1.097140 0.000000 19 H 2.108179 1.083274 1.747241 0.000000 20 H 1.018080 2.059908 2.503476 2.382080 0.000000 21 H 2.090811 3.307729 3.641766 4.164032 2.438199 22 H 2.201282 2.817804 2.590875 3.756875 2.411108 23 C 3.035918 2.414096 2.337001 3.362214 3.901034 24 H 4.053943 3.431538 3.357007 4.304832 4.956282 25 H 3.326378 2.558038 1.994219 3.452692 3.992980 26 H 3.394975 3.704199 3.711097 4.777966 4.147730 27 H 4.379474 5.166572 5.744714 6.000886 5.134464 28 H 4.554425 4.063964 4.926297 4.102318 5.407676 29 H 2.972895 1.942841 2.674408 1.979717 3.748003 21 22 23 24 25 21 H 0.000000 22 H 1.754681 0.000000 23 C 3.568645 2.943836 0.000000 24 H 4.356095 3.844608 1.084070 0.000000 25 H 3.932557 2.810934 1.083886 1.743250 0.000000 26 H 2.488373 2.387222 2.187713 2.456925 2.653269 27 H 3.170558 4.483933 4.376975 4.493998 5.257923 28 H 5.672840 6.125076 4.177833 4.279442 5.069377 29 H 4.588329 4.458510 2.692016 3.250641 3.248736 26 27 28 29 26 H 0.000000 27 H 3.020108 0.000000 28 H 5.399648 5.087923 0.000000 29 H 4.421033 5.316777 2.355424 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 2.118588 -1.441905 0.525447 2 6 0 0.631050 -0.755730 0.247606 3 6 0 -0.536874 -1.488409 0.090197 4 6 0 -1.789885 -0.747648 0.002564 5 6 0 -1.775395 0.737693 0.060680 6 7 0 -2.954408 1.469236 -0.034726 7 6 0 -4.079321 0.745413 -0.158456 8 6 0 -4.091917 -0.704980 -0.218192 9 7 0 -2.978848 -1.453250 -0.152115 10 1 0 -5.026114 -1.233976 -0.336384 11 1 0 -5.004963 1.297079 -0.231113 12 6 0 -0.511038 1.443908 0.252979 13 6 0 0.651304 0.697220 0.370518 14 6 0 2.088990 1.031304 0.739364 15 6 0 2.792215 1.370454 -0.589239 16 7 0 2.692809 0.217418 -1.513727 17 6 0 3.091227 -0.981723 -0.780267 18 1 0 4.055844 -0.872134 -0.269169 19 1 0 3.190413 -1.830091 -1.446538 20 1 0 3.315531 0.390171 -2.300404 21 1 0 2.291912 2.216549 -1.050860 22 1 0 3.814161 1.706394 -0.342761 23 6 0 2.626653 -0.275897 1.481113 24 1 0 2.184337 -0.348698 2.468160 25 1 0 3.702099 -0.310961 1.611484 26 1 0 2.203402 1.869356 1.411583 27 1 0 -0.543480 2.516353 0.335902 28 1 0 -0.560496 -2.563172 0.044193 29 1 0 1.766901 -2.248892 -0.136005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3858281 0.3420679 0.3092939 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 1041.0133014771 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= 4.30D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-13362/385243/Gau-17905.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000514 -0.000047 0.000022 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -667.324500876 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0108 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 -0.055683768 -0.095977565 0.084941699 2 6 -0.002112038 0.008052689 -0.008687701 3 6 -0.031545395 -0.003625023 0.022628044 4 6 -0.005659001 -0.003870002 0.004867448 5 6 0.010271610 -0.000536097 -0.003886829 6 7 0.024184562 0.002968841 -0.015830004 7 6 0.004318080 -0.000577149 -0.029565615 8 6 -0.025370861 -0.001138491 -0.016274677 9 7 -0.028331094 0.001028767 0.009161559 10 1 0.004105786 0.000257992 0.003716926 11 1 -0.000098827 0.000018175 0.005544551 12 6 0.028339262 0.001197241 -0.006295969 13 6 0.029797686 0.017534860 -0.005427661 14 6 0.008761071 -0.004412013 0.003192411 15 6 0.004126328 0.002032766 -0.008158410 16 7 -0.009078921 0.019054904 -0.003202415 17 6 0.002686024 0.009262436 0.000694277 18 1 -0.002332743 -0.006191480 -0.007487955 19 1 0.004298117 -0.009088818 0.001004606 20 1 0.003559048 -0.001619643 -0.001513877 21 1 -0.003680207 -0.001227292 0.006026286 22 1 0.002840541 -0.004587685 -0.006900292 23 6 0.025427899 0.004993942 0.002769377 24 1 -0.001307199 0.007110749 0.005470822 25 1 -0.005204153 -0.001668955 -0.004355225 26 1 -0.007988481 0.005250085 0.005264777 27 1 -0.006475792 0.000430190 0.002892330 28 1 0.006604018 0.000680803 -0.001959453 29 1 0.025548448 0.054645770 -0.038629029 ------------------------------------------------------------------- Cartesian Forces: Max 0.095977565 RMS 0.019855610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036892895 RMS 0.008556651 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.53D-03 DEPred=-2.08D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 6.51D-01 DXNew= 2.4000D+00 1.9519D+00 Trust test= 1.22D+00 RLast= 6.51D-01 DXMaxT set to 1.95D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00021 0.00903 0.01076 0.01467 0.01636 Eigenvalues --- 0.01822 0.02135 0.02445 0.02805 0.02837 Eigenvalues --- 0.02854 0.02871 0.02908 0.02924 0.03019 Eigenvalues --- 0.03117 0.03176 0.03441 0.03821 0.04185 Eigenvalues --- 0.04443 0.05076 0.05257 0.05742 0.05869 Eigenvalues --- 0.06508 0.06667 0.07152 0.07192 0.08008 Eigenvalues --- 0.08947 0.09493 0.09999 0.10942 0.12070 Eigenvalues --- 0.13288 0.15861 0.15993 0.15998 0.16005 Eigenvalues --- 0.16329 0.17827 0.21756 0.22364 0.22965 Eigenvalues --- 0.23150 0.23973 0.24248 0.24718 0.24989 Eigenvalues --- 0.25394 0.25929 0.27475 0.28393 0.31347 Eigenvalues --- 0.31550 0.31643 0.31933 0.31999 0.32024 Eigenvalues --- 0.32037 0.32167 0.32511 0.33252 0.33268 Eigenvalues --- 0.33295 0.33748 0.35118 0.36523 0.44271 Eigenvalues --- 0.45224 0.50847 0.51355 0.54686 0.56010 Eigenvalues --- 0.56624 0.64356 0.70627 0.73772 0.77240 Eigenvalues --- 0.87269 RFO step: Lambda=-2.45625852D-02 EMin= 2.09660254D-04 Quartic linear search produced a step of 0.98669. Iteration 1 RMS(Cart)= 0.00381532 RMS(Int)= 0.35599340 Iteration 2 RMS(Cart)= 0.03651128 RMS(Int)= 0.34833095 Iteration 3 RMS(Cart)= 0.00115097 RMS(Int)= 0.32320898 Iteration 4 RMS(Cart)= 0.00059021 RMS(Int)= 0.29790160 Iteration 5 RMS(Cart)= 0.00064229 RMS(Int)= 0.27268886 Iteration 6 RMS(Cart)= 0.00066303 RMS(Int)= 0.24776664 Iteration 7 RMS(Cart)= 0.00064331 RMS(Int)= 0.22362156 Iteration 8 RMS(Cart)= 0.00057730 RMS(Int)= 0.20170009 Iteration 9 RMS(Cart)= 0.00043385 RMS(Int)= 0.18601991 Iteration 10 RMS(Cart)= 0.00020096 RMS(Int)= 0.18000386 Iteration 11 RMS(Cart)= 0.00010582 RMS(Int)= 0.17707599 Iteration 12 RMS(Cart)= 0.00008568 RMS(Int)= 0.17472656 Iteration 13 RMS(Cart)= 0.00007799 RMS(Int)= 0.17258482 Iteration 14 RMS(Cart)= 0.00007411 RMS(Int)= 0.17053881 Iteration 15 RMS(Cart)= 0.00007192 RMS(Int)= 0.16853826 Iteration 16 RMS(Cart)= 0.00007065 RMS(Int)= 0.16655286 Iteration 17 RMS(Cart)= 0.00006996 RMS(Int)= 0.16455807 Iteration 18 RMS(Cart)= 0.00006972 RMS(Int)= 0.16252683 Iteration 19 RMS(Cart)= 0.00006987 RMS(Int)= 0.16041893 Iteration 20 RMS(Cart)= 0.00007044 RMS(Int)= 0.15815488 Iteration 21 RMS(Cart)= 0.00007153 RMS(Int)= 0.15550939 Iteration 22 RMS(Cart)= 0.00007376 RMS(Int)= 0.15101955 Iteration 23 RMS(Cart)= 0.00008116 RMS(Int)= 0.24543297 Iteration 24 RMS(Cart)= 0.00018632 RMS(Int)= 0.15232256 Iteration 25 RMS(Cart)= 0.00008453 RMS(Int)= 0.14844982 Iteration 26 RMS(Cart)= 0.00008968 RMS(Int)= 0.24624652 Iteration 27 RMS(Cart)= 0.00006031 RMS(Int)= 0.15146385 Iteration 28 RMS(Cart)= 0.00007937 RMS(Int)= 0.24565022 Iteration 29 RMS(Cart)= 0.00018622 RMS(Int)= 0.15197853 Iteration 30 RMS(Cart)= 0.00008492 RMS(Int)= 0.14771715 Iteration 31 RMS(Cart)= 0.00009125 RMS(Int)= 0.24827905 Iteration 32 RMS(Cart)= 0.00017949 RMS(Int)= 0.14946625 Iteration 33 RMS(Cart)= 0.00009219 RMS(Int)= 0.14470954 Iteration 34 RMS(Cart)= 0.00009953 RMS(Int)= 0.25197838 Iteration 35 RMS(Cart)= 0.00017252 RMS(Int)= 0.14552489 Iteration 36 RMS(Cart)= 0.00010200 RMS(Int)= 0.13485296 Iteration 37 RMS(Cart)= 0.00012653 RMS(Int)= 0.26306946 Iteration 38 RMS(Cart)= 0.00015088 RMS(Int)= 0.13100998 Iteration 39 RMS(Cart)= 0.00013991 RMS(Int)= 0.26647437 Iteration 40 RMS(Cart)= 0.00014185 RMS(Int)= 0.12841967 Iteration 41 RMS(Cart)= 0.00014775 RMS(Int)= 0.26905172 Iteration 42 RMS(Cart)= 0.00013597 RMS(Int)= 0.12432626 Iteration 43 RMS(Cart)= 0.00015967 RMS(Int)= 0.27344988 Iteration 44 RMS(Cart)= 0.00012665 RMS(Int)= 0.05099396 Iteration 45 RMS(Cart)= 0.00015359 RMS(Int)= 0.34747207 Iteration 46 RMS(Cart)= 0.00302284 RMS(Int)= 0.34620728 Iteration 47 RMS(Cart)= 0.00056925 RMS(Int)= 0.32096721 Iteration 48 RMS(Cart)= 0.00059750 RMS(Int)= 0.29566261 Iteration 49 RMS(Cart)= 0.00064526 RMS(Int)= 0.27046608 Iteration 50 RMS(Cart)= 0.00066280 RMS(Int)= 0.24558702 Iteration 51 RMS(Cart)= 0.00063955 RMS(Int)= 0.22155521 Iteration 52 RMS(Cart)= 0.00056834 RMS(Int)= 0.19997054 Iteration 53 RMS(Cart)= 0.00041546 RMS(Int)= 0.18513370 Iteration 54 RMS(Cart)= 0.00018423 RMS(Int)= 0.17969999 Iteration 55 RMS(Cart)= 0.00010293 RMS(Int)= 0.17685764 Iteration 56 RMS(Cart)= 0.00008476 RMS(Int)= 0.17453424 Iteration 57 RMS(Cart)= 0.00007757 RMS(Int)= 0.17240380 Iteration 58 RMS(Cart)= 0.00007389 RMS(Int)= 0.17036327 Iteration 59 RMS(Cart)= 0.00007180 RMS(Int)= 0.16836508 Iteration 60 RMS(Cart)= 0.00007058 RMS(Int)= 0.16637982 Iteration 61 RMS(Cart)= 0.00006994 RMS(Int)= 0.16438305 Iteration 62 RMS(Cart)= 0.00006973 RMS(Int)= 0.16234708 Iteration 63 RMS(Cart)= 0.00006991 RMS(Int)= 0.16022978 Iteration 64 RMS(Cart)= 0.00007052 RMS(Int)= 0.15794561 Iteration 65 RMS(Cart)= 0.00007168 RMS(Int)= 0.15524174 Iteration 66 RMS(Cart)= 0.00007410 RMS(Int)= 0.15020877 Iteration 67 RMS(Cart)= 0.00008286 RMS(Int)= 0.24676803 Iteration 68 RMS(Cart)= 0.00018400 RMS(Int)= 0.15085638 Iteration 69 RMS(Cart)= 0.00008786 RMS(Int)= 0.14621433 Iteration 70 RMS(Cart)= 0.00009467 RMS(Int)= 0.25034798 Iteration 71 RMS(Cart)= 0.00017603 RMS(Int)= 0.14725055 Iteration 72 RMS(Cart)= 0.00009748 RMS(Int)= 0.14041129 Iteration 73 RMS(Cart)= 0.00011075 RMS(Int)= 0.25716739 Iteration 74 RMS(Cart)= 0.00016287 RMS(Int)= 0.13945197 Iteration 75 RMS(Cart)= 0.00011696 RMS(Int)= 0.25498050 Iteration 76 RMS(Cart)= 0.00016468 RMS(Int)= 0.14277729 Iteration 77 RMS(Cart)= 0.00011043 RMS(Int)= 0.13145910 Iteration 78 RMS(Cart)= 0.00013678 RMS(Int)= 0.26648781 Iteration 79 RMS(Cart)= 0.00014336 RMS(Int)= 0.12400259 Iteration 80 RMS(Cart)= 0.00005267 RMS(Int)= 0.27372905 Iteration 81 RMS(Cart)= 0.00011893 RMS(Int)= 0.12399384 Iteration 82 RMS(Cart)= 0.00016443 RMS(Int)= 0.27223099 Iteration 83 RMS(Cart)= 0.00012580 RMS(Int)= 0.12370275 Iteration 84 RMS(Cart)= 0.00016190 RMS(Int)= 0.27374968 Iteration 85 RMS(Cart)= 0.00012470 RMS(Int)= 0.11193880 Iteration 86 RMS(Cart)= 0.00006497 RMS(Int)= 0.28613609 Iteration 87 RMS(Cart)= 0.00008835 RMS(Int)= 0.10994534 Iteration 88 RMS(Cart)= 0.00006689 RMS(Int)= 0.28760231 Iteration 89 RMS(Cart)= 0.00008291 RMS(Int)= 0.10975263 Iteration 90 RMS(Cart)= 0.00020698 RMS(Int)= 0.28792244 Iteration 91 RMS(Cart)= 0.00009093 RMS(Int)= 0.28397310 Iteration 92 RMS(Cart)= 0.00009488 RMS(Int)= 0.11109706 Iteration 93 RMS(Cart)= 0.00006529 RMS(Int)= 0.28662425 Iteration 94 RMS(Cart)= 0.00008579 RMS(Int)= 0.11057811 Iteration 95 RMS(Cart)= 0.00020427 RMS(Int)= 0.28710364 Iteration 96 RMS(Cart)= 0.00009297 RMS(Int)= 0.28296159 Iteration 97 RMS(Cart)= 0.00009722 RMS(Int)= 0.11274938 Iteration 98 RMS(Cart)= 0.00019580 RMS(Int)= 0.28509465 Iteration 99 RMS(Cart)= 0.00009868 RMS(Int)= 0.28081394 Iteration100 RMS(Cart)= 0.00010302 RMS(Int)= 0.11518642 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 1.58D-01 DCOld= 1.00D+10 DXMaxT= 1.95D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00344811 RMS(Int)= 0.35541086 Iteration 2 RMS(Cart)= 0.03301514 RMS(Int)= 0.34800254 Iteration 3 RMS(Cart)= 0.00097118 RMS(Int)= 0.32290785 Iteration 4 RMS(Cart)= 0.00054652 RMS(Int)= 0.29759639 Iteration 5 RMS(Cart)= 0.00059609 RMS(Int)= 0.27237063 Iteration 6 RMS(Cart)= 0.00061682 RMS(Int)= 0.24742402 Iteration 7 RMS(Cart)= 0.00059841 RMS(Int)= 0.22323137 Iteration 8 RMS(Cart)= 0.00053900 RMS(Int)= 0.20118695 Iteration 9 RMS(Cart)= 0.00040876 RMS(Int)= 0.18524186 Iteration 10 RMS(Cart)= 0.00019230 RMS(Int)= 0.17902277 Iteration 11 RMS(Cart)= 0.00009941 RMS(Int)= 0.17606580 Iteration 12 RMS(Cart)= 0.00008007 RMS(Int)= 0.17370670 Iteration 13 RMS(Cart)= 0.00007276 RMS(Int)= 0.17156029 Iteration 14 RMS(Cart)= 0.00006910 RMS(Int)= 0.16951162 Iteration 15 RMS(Cart)= 0.00006703 RMS(Int)= 0.16750947 Iteration 16 RMS(Cart)= 0.00006582 RMS(Int)= 0.16552323 Iteration 17 RMS(Cart)= 0.00006518 RMS(Int)= 0.16352829 Iteration 18 RMS(Cart)= 0.00006494 RMS(Int)= 0.16149776 Iteration 19 RMS(Cart)= 0.00006507 RMS(Int)= 0.15939197 Iteration 20 RMS(Cart)= 0.00006559 RMS(Int)= 0.15713309 Iteration 21 RMS(Cart)= 0.00006659 RMS(Int)= 0.15450318 Iteration 22 RMS(Cart)= 0.00006679 RMS(Int)= 0.15030982 Iteration 23 RMS(Cart)= 0.00007489 RMS(Int)= 0.24570794 Iteration 24 RMS(Cart)= 0.00017471 RMS(Int)= 0.15207492 Iteration 25 RMS(Cart)= 0.00007700 RMS(Int)= 0.14849584 Iteration 26 RMS(Cart)= 0.00007925 RMS(Int)= 0.24280296 Iteration 27 RMS(Cart)= 0.00005893 RMS(Int)= 0.15515732 Iteration 28 RMS(Cart)= 0.00006276 RMS(Int)= 0.23935413 Iteration 29 RMS(Cart)= 0.00006121 RMS(Int)= 0.15854234 Iteration 30 RMS(Cart)= 0.00005444 RMS(Int)= 0.23440959 Iteration 31 RMS(Cart)= 0.00006410 RMS(Int)= 0.16359602 Iteration 32 RMS(Cart)= 0.00004280 RMS(Int)= 0.15321728 Iteration 33 RMS(Cart)= 0.00006535 RMS(Int)= 0.24470113 Iteration 34 RMS(Cart)= 0.00017832 RMS(Int)= 0.15268022 Iteration 35 RMS(Cart)= 0.00007415 RMS(Int)= 0.14842883 Iteration 36 RMS(Cart)= 0.00008016 RMS(Int)= 0.24754126 Iteration 37 RMS(Cart)= 0.00017076 RMS(Int)= 0.15020743 Iteration 38 RMS(Cart)= 0.00008167 RMS(Int)= 0.14614986 Iteration 39 RMS(Cart)= 0.00008675 RMS(Int)= 0.24925085 Iteration 40 RMS(Cart)= 0.00016691 RMS(Int)= 0.14851816 Iteration 41 RMS(Cart)= 0.00008580 RMS(Int)= 0.14402538 Iteration 42 RMS(Cart)= 0.00009194 RMS(Int)= 0.25230381 Iteration 43 RMS(Cart)= 0.00016164 RMS(Int)= 0.14526280 Iteration 44 RMS(Cart)= 0.00009324 RMS(Int)= 0.13753688 Iteration 45 RMS(Cart)= 0.00010793 RMS(Int)= 0.26013444 Iteration 46 RMS(Cart)= 0.00014793 RMS(Int)= 0.13595652 Iteration 47 RMS(Cart)= 0.00011450 RMS(Int)= 0.26011815 Iteration 48 RMS(Cart)= 0.00014547 RMS(Int)= 0.13719814 Iteration 49 RMS(Cart)= 0.00011353 RMS(Int)= 0.25259529 Iteration 50 RMS(Cart)= 0.00005239 RMS(Int)= 0.14527144 Iteration 51 RMS(Cart)= 0.00008774 RMS(Int)= 0.25185468 Iteration 52 RMS(Cart)= 0.00016327 RMS(Int)= 0.14550955 Iteration 53 RMS(Cart)= 0.00009206 RMS(Int)= 0.13520637 Iteration 54 RMS(Cart)= 0.00011393 RMS(Int)= 0.26266215 Iteration 55 RMS(Cart)= 0.00014330 RMS(Int)= 0.13215103 Iteration 56 RMS(Cart)= 0.00012283 RMS(Int)= 0.26503211 Iteration 57 RMS(Cart)= 0.00013658 RMS(Int)= 0.13106598 Iteration 58 RMS(Cart)= 0.00012804 RMS(Int)= 0.26568732 Iteration 59 RMS(Cart)= 0.00013431 RMS(Int)= 0.13080857 Iteration 60 RMS(Cart)= 0.00012920 RMS(Int)= 0.26567745 Iteration 61 RMS(Cart)= 0.00013399 RMS(Int)= 0.13104463 Iteration 62 RMS(Cart)= 0.00012880 RMS(Int)= 0.26516289 Iteration 63 RMS(Cart)= 0.00013476 RMS(Int)= 0.13177858 Iteration 64 RMS(Cart)= 0.00012737 RMS(Int)= 0.26395575 Iteration 65 RMS(Cart)= 0.00013691 RMS(Int)= 0.13325913 Iteration 66 RMS(Cart)= 0.00012386 RMS(Int)= 0.26122628 Iteration 67 RMS(Cart)= 0.00014195 RMS(Int)= 0.13635321 Iteration 68 RMS(Cart)= 0.00011645 RMS(Int)= 0.24819075 Iteration 69 RMS(Cart)= 0.00005511 RMS(Int)= 0.14980557 Iteration 70 RMS(Cart)= 0.00007659 RMS(Int)= 0.24628378 Iteration 71 RMS(Cart)= 0.00017313 RMS(Int)= 0.15147845 Iteration 72 RMS(Cart)= 0.00007868 RMS(Int)= 0.14774293 Iteration 73 RMS(Cart)= 0.00008310 RMS(Int)= 0.24601222 Iteration 74 RMS(Cart)= 0.00005680 RMS(Int)= 0.15179253 Iteration 75 RMS(Cart)= 0.00007095 RMS(Int)= 0.24482473 Iteration 76 RMS(Cart)= 0.00017624 RMS(Int)= 0.15290551 Iteration 77 RMS(Cart)= 0.00007509 RMS(Int)= 0.14938684 Iteration 78 RMS(Cart)= 0.00007910 RMS(Int)= 0.24152778 Iteration 79 RMS(Cart)= 0.00005960 RMS(Int)= 0.15644706 Iteration 80 RMS(Cart)= 0.00005998 RMS(Int)= 0.23677385 Iteration 81 RMS(Cart)= 0.00006252 RMS(Int)= 0.16120299 Iteration 82 RMS(Cart)= 0.00004854 RMS(Int)= 0.16072792 SLEqS3 Cycle: 8 Max:0.561812E-01 RMS:0.985807E-02 Conv:0.533051E-01 New curvilinear step failed, DQL= 5.44D+00 SP=-3.42D-01. ITry= 2 IFail=1 DXMaxC= 1.42D-01 DCOld= 1.00D+10 DXMaxT= 1.95D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00308220 RMS(Int)= 0.35484569 Iteration 2 RMS(Cart)= 0.02951808 RMS(Int)= 0.34768764 Iteration 3 RMS(Cart)= 0.00081094 RMS(Int)= 0.32261892 Iteration 4 RMS(Cart)= 0.00050204 RMS(Int)= 0.29730408 Iteration 5 RMS(Cart)= 0.00054942 RMS(Int)= 0.27206508 Iteration 6 RMS(Cart)= 0.00056920 RMS(Int)= 0.24709150 Iteration 7 RMS(Cart)= 0.00055458 RMS(Int)= 0.22283853 Iteration 8 RMS(Cart)= 0.00050099 RMS(Int)= 0.20066153 Iteration 9 RMS(Cart)= 0.00038396 RMS(Int)= 0.18438979 Iteration 10 RMS(Cart)= 0.00018418 RMS(Int)= 0.17791377 Iteration 11 RMS(Cart)= 0.00009317 RMS(Int)= 0.17491730 Iteration 12 RMS(Cart)= 0.00007452 RMS(Int)= 0.17254637 Iteration 13 RMS(Cart)= 0.00006757 RMS(Int)= 0.17039447 Iteration 14 RMS(Cart)= 0.00006411 RMS(Int)= 0.16834272 Iteration 15 RMS(Cart)= 0.00006216 RMS(Int)= 0.16633883 Iteration 16 RMS(Cart)= 0.00006103 RMS(Int)= 0.16435175 Iteration 17 RMS(Cart)= 0.00006041 RMS(Int)= 0.16235683 Iteration 18 RMS(Cart)= 0.00006018 RMS(Int)= 0.16032738 Iteration 19 RMS(Cart)= 0.00006029 RMS(Int)= 0.15822438 Iteration 20 RMS(Cart)= 0.00006076 RMS(Int)= 0.15597207 Iteration 21 RMS(Cart)= 0.00006166 RMS(Int)= 0.15336147 Iteration 22 RMS(Cart)= 0.00006367 RMS(Int)= 0.14911216 Iteration 23 RMS(Cart)= 0.00006930 RMS(Int)= 0.24683014 Iteration 24 RMS(Cart)= 0.00016189 RMS(Int)= 0.15092437 Iteration 25 RMS(Cart)= 0.00007115 RMS(Int)= 0.14736982 Iteration 26 RMS(Cart)= 0.00007470 RMS(Int)= 0.24405496 Iteration 27 RMS(Cart)= 0.00005460 RMS(Int)= 0.15386325 Iteration 28 RMS(Cart)= 0.00005824 RMS(Int)= 0.24077009 Iteration 29 RMS(Cart)= 0.00005661 RMS(Int)= 0.15708085 Iteration 30 RMS(Cart)= 0.00005077 RMS(Int)= 0.23633788 Iteration 31 RMS(Cart)= 0.00005901 RMS(Int)= 0.16161885 Iteration 32 RMS(Cart)= 0.00004118 RMS(Int)= 0.14491284 Iteration 33 RMS(Cart)= 0.00002554 RMS(Int)= 0.25308562 Iteration 34 RMS(Cart)= 0.00014935 RMS(Int)= 0.14476891 Iteration 35 RMS(Cart)= 0.00008568 RMS(Int)= 0.13982716 Iteration 36 RMS(Cart)= 0.00009223 RMS(Int)= 0.25693505 Iteration 37 RMS(Cart)= 0.00014390 RMS(Int)= 0.14032366 Iteration 38 RMS(Cart)= 0.00009438 RMS(Int)= 0.15619619 New curvilinear step failed, DQL= 5.44D+00 SP=-3.30D-01. ITry= 3 IFail=1 DXMaxC= 1.27D-01 DCOld= 1.00D+10 DXMaxT= 1.95D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00271516 RMS(Int)= 0.35429784 Iteration 2 RMS(Cart)= 0.02601423 RMS(Int)= 0.34736704 Iteration 3 RMS(Cart)= 0.00067005 RMS(Int)= 0.32232083 Iteration 4 RMS(Cart)= 0.00045968 RMS(Int)= 0.29704466 Iteration 5 RMS(Cart)= 0.00050258 RMS(Int)= 0.27179192 Iteration 6 RMS(Cart)= 0.00052150 RMS(Int)= 0.24678868 Iteration 7 RMS(Cart)= 0.00050985 RMS(Int)= 0.22247100 Iteration 8 RMS(Cart)= 0.00046297 RMS(Int)= 0.20013101 Iteration 9 RMS(Cart)= 0.00035959 RMS(Int)= 0.18347753 Iteration 10 RMS(Cart)= 0.00017708 RMS(Int)= 0.17664592 Iteration 11 RMS(Cart)= 0.00008695 RMS(Int)= 0.17360339 Iteration 12 RMS(Cart)= 0.00006898 RMS(Int)= 0.17121875 Iteration 13 RMS(Cart)= 0.00006239 RMS(Int)= 0.16906053 Iteration 14 RMS(Cart)= 0.00005913 RMS(Int)= 0.16700535 Iteration 15 RMS(Cart)= 0.00005730 RMS(Int)= 0.16499955 Iteration 16 RMS(Cart)= 0.00005623 RMS(Int)= 0.16301163 Iteration 17 RMS(Cart)= 0.00005564 RMS(Int)= 0.16101688 Iteration 18 RMS(Cart)= 0.00005541 RMS(Int)= 0.15898886 Iteration 19 RMS(Cart)= 0.00005550 RMS(Int)= 0.15688930 Iteration 20 RMS(Cart)= 0.00005590 RMS(Int)= 0.15464492 Iteration 21 RMS(Cart)= 0.00005674 RMS(Int)= 0.15205650 Iteration 22 RMS(Cart)= 0.00006106 RMS(Int)= 0.14772936 Iteration 23 RMS(Cart)= 0.00006365 RMS(Int)= 0.24814034 Iteration 24 RMS(Cart)= 0.00014928 RMS(Int)= 0.14958875 Iteration 25 RMS(Cart)= 0.00006532 RMS(Int)= 0.14605795 Iteration 26 RMS(Cart)= 0.00006866 RMS(Int)= 0.24489828 Iteration 27 RMS(Cart)= 0.00005068 RMS(Int)= 0.15300393 Iteration 28 RMS(Cart)= 0.00005244 RMS(Int)= 0.24096881 Iteration 29 RMS(Cart)= 0.00005236 RMS(Int)= 0.15689867 Iteration 30 RMS(Cart)= 0.00004427 RMS(Int)= 0.23297854 Iteration 31 RMS(Cart)= 0.00005682 RMS(Int)= 0.16501839 Iteration 32 RMS(Cart)= 0.00002926 RMS(Int)= 0.16099992 Iteration 33 RMS(Cart)= 0.00003482 RMS(Int)= 0.23492570 Iteration 34 RMS(Cart)= 0.00005594 RMS(Int)= 0.16295534 Iteration 35 RMS(Cart)= 0.00003230 RMS(Int)= 0.15494966 Iteration 36 RMS(Cart)= 0.00004634 RMS(Int)= 0.24277822 Iteration 37 RMS(Cart)= 0.00015880 RMS(Int)= 0.15479117 Iteration 38 RMS(Cart)= 0.00005431 RMS(Int)= 0.15180778 Iteration 39 RMS(Cart)= 0.00005684 RMS(Int)= 0.13958845 Iteration 40 RMS(Cart)= 0.00008019 RMS(Int)= 0.25829876 Iteration 41 RMS(Cart)= 0.00013421 RMS(Int)= 0.13794555 Iteration 42 RMS(Cart)= 0.00008746 RMS(Int)= 0.25613349 Iteration 43 RMS(Cart)= 0.00013472 RMS(Int)= 0.14158656 Iteration 44 RMS(Cart)= 0.00008234 RMS(Int)= 0.13499231 Iteration 45 RMS(Cart)= 0.00009198 RMS(Int)= 0.26242547 Iteration 46 RMS(Cart)= 0.00012618 RMS(Int)= 0.13394935 Iteration 47 RMS(Cart)= 0.00009664 RMS(Int)= 0.26138834 Iteration 48 RMS(Cart)= 0.00012591 RMS(Int)= 0.13606563 Iteration 49 RMS(Cart)= 0.00009365 RMS(Int)= 0.22448429 New curvilinear step failed, DQL= 5.44D+00 SP=-3.34D-01. ITry= 4 IFail=1 DXMaxC= 1.12D-01 DCOld= 1.00D+10 DXMaxT= 1.95D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00234855 RMS(Int)= 0.35376899 Iteration 2 RMS(Cart)= 0.02251395 RMS(Int)= 0.34701000 Iteration 3 RMS(Cart)= 0.00054828 RMS(Int)= 0.32199759 Iteration 4 RMS(Cart)= 0.00041658 RMS(Int)= 0.29680225 Iteration 5 RMS(Cart)= 0.00045674 RMS(Int)= 0.27153545 Iteration 6 RMS(Cart)= 0.00047474 RMS(Int)= 0.24649994 Iteration 7 RMS(Cart)= 0.00046575 RMS(Int)= 0.22210904 Iteration 8 RMS(Cart)= 0.00042489 RMS(Int)= 0.19958239 Iteration 9 RMS(Cart)= 0.00033467 RMS(Int)= 0.18245617 Iteration 10 RMS(Cart)= 0.00017049 RMS(Int)= 0.17517103 Iteration 11 RMS(Cart)= 0.00008113 RMS(Int)= 0.17205515 Iteration 12 RMS(Cart)= 0.00006351 RMS(Int)= 0.16965008 Iteration 13 RMS(Cart)= 0.00005722 RMS(Int)= 0.16748292 Iteration 14 RMS(Cart)= 0.00005414 RMS(Int)= 0.16542311 Iteration 15 RMS(Cart)= 0.00005243 RMS(Int)= 0.16341489 Iteration 16 RMS(Cart)= 0.00005143 RMS(Int)= 0.16142605 Iteration 17 RMS(Cart)= 0.00005088 RMS(Int)= 0.15943172 Iteration 18 RMS(Cart)= 0.00005066 RMS(Int)= 0.15740570 Iteration 19 RMS(Cart)= 0.00005073 RMS(Int)= 0.15531078 Iteration 20 RMS(Cart)= 0.00005109 RMS(Int)= 0.15307660 Iteration 21 RMS(Cart)= 0.00005181 RMS(Int)= 0.15051670 Iteration 22 RMS(Cart)= 0.00005326 RMS(Int)= 0.14664769 Iteration 23 RMS(Cart)= 0.00005739 RMS(Int)= 0.24803611 Iteration 24 RMS(Cart)= 0.00013834 RMS(Int)= 0.14976882 Iteration 25 RMS(Cart)= 0.00005656 RMS(Int)= 0.14665855 Iteration 26 RMS(Cart)= 0.00005893 RMS(Int)= 0.11786403 Iteration 27 RMS(Cart)= 0.00003923 RMS(Int)= 0.28014758 Iteration 28 RMS(Cart)= 0.00008509 RMS(Int)= 0.11682681 Iteration 29 RMS(Cart)= 0.00012165 RMS(Int)= 0.28010825 Iteration 30 RMS(Cart)= 0.00008776 RMS(Int)= 0.11076055 Iteration 31 RMS(Cart)= 0.00004386 RMS(Int)= 0.28700576 Iteration 32 RMS(Cart)= 0.00007181 RMS(Int)= 0.11004931 Iteration 33 RMS(Cart)= 0.00013632 RMS(Int)= 0.28726950 Iteration 34 RMS(Cart)= 0.00007583 RMS(Int)= 0.27859316 Iteration 35 RMS(Cart)= 0.00008659 RMS(Int)= 0.11908054 Iteration 36 RMS(Cart)= 0.00011792 RMS(Int)= 0.27670241 Iteration 37 RMS(Cart)= 0.00009218 RMS(Int)= 0.11955209 Iteration 38 RMS(Cart)= 0.00011519 RMS(Int)= 0.27754881 Iteration 39 RMS(Cart)= 0.00009298 RMS(Int)= 0.11488304 Iteration 40 RMS(Cart)= 0.00012434 RMS(Int)= 0.28286873 Iteration 41 RMS(Cart)= 0.00008481 RMS(Int)= 0.27411307 Iteration 42 RMS(Cart)= 0.00009477 RMS(Int)= 0.12355260 Iteration 43 RMS(Cart)= 0.00010844 RMS(Int)= 0.27081142 Iteration 44 RMS(Cart)= 0.00010152 RMS(Int)= 0.12648321 Iteration 45 RMS(Cart)= 0.00010161 RMS(Int)= 0.26824805 Iteration 46 RMS(Cart)= 0.00010601 RMS(Int)= 0.12908537 Iteration 47 RMS(Cart)= 0.00009625 RMS(Int)= 0.26398895 Iteration 48 RMS(Cart)= 0.00011263 RMS(Int)= 0.13364994 Iteration 49 RMS(Cart)= 0.00008754 RMS(Int)= 0.04507263 New curvilinear step failed, DQL= 5.44D+00 SP=-3.33D-01. ITry= 5 IFail=1 DXMaxC= 9.66D-02 DCOld= 1.00D+10 DXMaxT= 1.95D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00198317 RMS(Int)= 0.35325756 Iteration 2 RMS(Cart)= 0.01900913 RMS(Int)= 0.34672129 Iteration 3 RMS(Cart)= 0.00044828 RMS(Int)= 0.32178295 Iteration 4 RMS(Cart)= 0.00037151 RMS(Int)= 0.29669927 Iteration 5 RMS(Cart)= 0.00041008 RMS(Int)= 0.27141782 Iteration 6 RMS(Cart)= 0.00042694 RMS(Int)= 0.24634530 Iteration 7 RMS(Cart)= 0.00042197 RMS(Int)= 0.22186735 Iteration 8 RMS(Cart)= 0.00038649 RMS(Int)= 0.19910623 Iteration 9 RMS(Cart)= 0.00031096 RMS(Int)= 0.18138221 Iteration 10 RMS(Cart)= 0.00016547 RMS(Int)= 0.17343831 Iteration 11 RMS(Cart)= 0.00007555 RMS(Int)= 0.17022373 Iteration 12 RMS(Cart)= 0.00005811 RMS(Int)= 0.16779135 Iteration 13 RMS(Cart)= 0.00005208 RMS(Int)= 0.16561243 Iteration 14 RMS(Cart)= 0.00004918 RMS(Int)= 0.16354666 Iteration 15 RMS(Cart)= 0.00004756 RMS(Int)= 0.16153540 Iteration 16 RMS(Cart)= 0.00004662 RMS(Int)= 0.15954548 Iteration 17 RMS(Cart)= 0.00004610 RMS(Int)= 0.15755182 Iteration 18 RMS(Cart)= 0.00004589 RMS(Int)= 0.15552859 Iteration 19 RMS(Cart)= 0.00004593 RMS(Int)= 0.15343983 Iteration 20 RMS(Cart)= 0.00004623 RMS(Int)= 0.15121897 Iteration 21 RMS(Cart)= 0.00004685 RMS(Int)= 0.14869470 Iteration 22 RMS(Cart)= 0.00004809 RMS(Int)= 0.14503365 Iteration 23 RMS(Cart)= 0.00005140 RMS(Int)= 0.24811731 Iteration 24 RMS(Cart)= 0.00004206 RMS(Int)= 0.14967592 Iteration 25 RMS(Cart)= 0.00004255 RMS(Int)= 0.24489899 Iteration 26 RMS(Cart)= 0.00004317 RMS(Int)= 0.15288214 Iteration 27 RMS(Cart)= 0.00003716 RMS(Int)= 0.23904269 Iteration 28 RMS(Cart)= 0.00004594 RMS(Int)= 0.15887240 Iteration 29 RMS(Cart)= 0.00002759 RMS(Int)= 0.15283425 Iteration 30 RMS(Cart)= 0.00003576 RMS(Int)= 0.24454389 Iteration 31 RMS(Cart)= 0.00013313 RMS(Int)= 0.15309970 Iteration 32 RMS(Cart)= 0.00004194 RMS(Int)= 0.15040847 Iteration 33 RMS(Cart)= 0.00004376 RMS(Int)= 0.14542620 Iteration 34 RMS(Cart)= 0.00004970 RMS(Int)= 0.25139086 Iteration 35 RMS(Cart)= 0.00012388 RMS(Int)= 0.14615856 Iteration 36 RMS(Cart)= 0.00005324 RMS(Int)= 0.14245108 Iteration 37 RMS(Cart)= 0.00005640 RMS(Int)= 0.25095896 Iteration 38 RMS(Cart)= 0.00012340 RMS(Int)= 0.14685521 Iteration 39 RMS(Cart)= 0.00005292 RMS(Int)= 0.14367034 Iteration 40 RMS(Cart)= 0.00005512 RMS(Int)= 0.01442192 New curvilinear step failed, DQL= 5.44D+00 SP=-3.50D-01. ITry= 6 IFail=1 DXMaxC= 8.15D-02 DCOld= 1.00D+10 DXMaxT= 1.95D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 55 Max:0.803006E-01 RMS: 1259.84 Conv:0.783899E-02 Iteration 1 RMS(Cart)= 0.01954591 RMS(Int)= 0.02466877 New curvilinear step failed, DQL= 5.44D+00 SP=-9.85D-01. ITry= 7 IFail=1 DXMaxC= 8.35D-02 DCOld= 1.00D+10 DXMaxT= 1.95D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00125390 RMS(Int)= 0.35228817 Iteration 2 RMS(Cart)= 0.01201225 RMS(Int)= 0.34606433 Iteration 3 RMS(Cart)= 0.00029291 RMS(Int)= 0.32123424 Iteration 4 RMS(Cart)= 0.00028432 RMS(Int)= 0.29644720 Iteration 5 RMS(Cart)= 0.00031912 RMS(Int)= 0.27113691 Iteration 6 RMS(Cart)= 0.00033328 RMS(Int)= 0.24598088 Iteration 7 RMS(Cart)= 0.00033413 RMS(Int)= 0.22129796 Iteration 8 RMS(Cart)= 0.00030900 RMS(Int)= 0.19796977 Iteration 9 RMS(Cart)= 0.00026046 RMS(Int)= 0.17872242 Iteration 10 RMS(Cart)= 0.00015678 RMS(Int)= 0.16872276 Iteration 11 RMS(Cart)= 0.00006607 RMS(Int)= 0.16513472 Iteration 12 RMS(Cart)= 0.00004768 RMS(Int)= 0.16261031 Iteration 13 RMS(Cart)= 0.00004193 RMS(Int)= 0.16039440 Iteration 14 RMS(Cart)= 0.00003933 RMS(Int)= 0.15831051 Iteration 15 RMS(Cart)= 0.00003790 RMS(Int)= 0.15629012 Iteration 16 RMS(Cart)= 0.00003708 RMS(Int)= 0.15429698 Iteration 17 RMS(Cart)= 0.00003661 RMS(Int)= 0.15230521 Iteration 18 RMS(Cart)= 0.00003640 RMS(Int)= 0.15028981 Iteration 19 RMS(Cart)= 0.00003640 RMS(Int)= 0.14821808 Iteration 20 RMS(Cart)= 0.00003660 RMS(Int)= 0.14603300 Iteration 21 RMS(Cart)= 0.00003705 RMS(Int)= 0.14359901 Iteration 22 RMS(Cart)= 0.00003822 RMS(Int)= 0.14035108 Iteration 23 RMS(Cart)= 0.00003971 RMS(Int)= 0.20985273 Iteration 24 RMS(Cart)= 0.00000038 RMS(Int)= 0.19206100 ITry= 8 IFail=0 DXMaxC= 5.14D-02 DCOld= 1.00D+10 DXMaxT= 1.95D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.13990 -0.02531 -0.00310 -0.06576 -0.02028 3.11962 R2 3.19732 -0.00234 0.00017 -0.02042 -0.00585 3.19147 R3 3.00639 -0.01100 -0.00110 -0.00303 0.00158 3.00797 R4 2.08079 -0.00674 -0.00075 -0.01215 -0.00440 2.07639 R5 2.62233 -0.01923 -0.00062 -0.01658 -0.00532 2.61700 R6 2.75575 -0.02488 -0.00035 -0.03214 -0.00967 2.74608 R7 2.75566 -0.02550 -0.00021 -0.02808 -0.00861 2.74705 R8 2.03336 0.00686 0.00049 0.01265 0.00428 2.03764 R9 2.80917 -0.03689 -0.00076 -0.04251 -0.01375 2.79542 R10 2.62898 -0.02753 0.00023 -0.02353 -0.00682 2.62217 R11 2.62823 -0.02828 0.00019 -0.02399 -0.00701 2.62122 R12 2.76076 -0.02738 -0.00024 -0.03013 -0.00954 2.75122 R13 2.53861 -0.02548 -0.00021 -0.02007 -0.00625 2.53237 R14 2.74327 -0.02897 -0.00048 -0.03153 -0.00994 2.73333 R15 2.04093 0.00552 0.00045 0.01125 0.00383 2.04475 R16 2.53758 -0.02471 -0.00019 -0.01954 -0.00605 2.53153 R17 2.04102 0.00550 0.00046 0.01119 0.00381 2.04483 R18 2.62012 -0.02036 -0.00060 -0.01798 -0.00600 2.61412 R19 2.03360 0.00709 0.00051 0.01265 0.00430 2.03790 R20 2.87499 -0.00848 -0.00007 -0.01587 -0.00744 2.86756 R21 2.91210 0.00149 0.00068 0.00062 0.00043 2.91253 R22 3.01650 -0.01856 -0.00135 -0.05234 -0.02185 2.99465 R23 2.04169 0.01043 0.00084 0.01881 0.00648 2.04817 R24 2.79912 -0.00666 -0.00019 -0.01568 -0.00544 2.79368 R25 2.05214 0.00688 0.00050 0.01306 0.00442 2.05656 R26 2.08554 0.00247 0.00018 0.00465 0.00158 2.08712 R27 2.76097 -0.01072 -0.00083 -0.00676 -0.00091 2.76006 R28 1.92389 0.00085 0.00006 0.00123 0.00043 1.92432 R29 2.07329 0.00460 0.00035 0.00944 0.00318 2.07647 R30 2.04709 0.00787 0.00056 0.01552 0.00521 2.05230 R31 2.04859 0.00817 0.00060 0.01578 0.00533 2.05393 R32 2.04825 0.00599 0.00044 0.01210 0.00407 2.05231 A1 1.84761 0.01080 0.00034 0.01414 0.00233 1.84994 A2 1.65458 0.00255 0.00240 -0.00665 -0.00696 1.64762 A3 1.48697 0.02286 0.01015 0.04250 0.00701 1.49398 A4 1.65153 -0.00033 0.00089 0.00809 0.00230 1.65383 A5 1.49006 -0.00214 0.00323 -0.01158 -0.00231 1.48775 A6 3.14154 0.02587 0.01488 0.03651 0.00004 3.14158 A7 2.15846 0.00905 0.00148 0.01600 0.00337 2.16182 A8 1.96593 -0.00319 -0.00167 -0.00023 0.00242 1.96835 A9 2.14994 -0.00593 -0.00001 -0.01608 -0.00597 2.14398 A10 2.05082 0.00369 0.00028 0.01378 0.00502 2.05584 A11 2.15401 -0.00100 0.00031 -0.00501 -0.00149 2.15251 A12 2.07826 -0.00269 -0.00059 -0.00880 -0.00354 2.07473 A13 2.09076 -0.00002 -0.00028 -0.00306 -0.00113 2.08963 A14 2.07532 0.00031 0.00039 0.00768 0.00265 2.07798 A15 2.11701 -0.00028 -0.00010 -0.00450 -0.00149 2.11552 A16 2.11136 0.00151 0.00005 -0.00046 0.00001 2.11136 A17 2.09046 0.00148 0.00002 -0.00110 -0.00051 2.08995 A18 2.08108 -0.00299 -0.00007 0.00163 0.00053 2.08161 A19 2.01836 0.00080 0.00002 0.00804 0.00239 2.02076 A20 2.15243 -0.00174 -0.00002 -0.00659 -0.00203 2.15040 A21 2.03606 0.00134 0.00019 0.00590 0.00197 2.03804 A22 2.09456 0.00041 -0.00017 0.00078 0.00008 2.09464 A23 2.15020 -0.00132 0.00004 -0.00519 -0.00153 2.14866 A24 2.09596 0.00003 -0.00022 -0.00034 -0.00032 2.09564 A25 2.03691 0.00129 0.00019 0.00558 0.00187 2.03878 A26 2.01667 0.00105 0.00005 0.00913 0.00280 2.01947 A27 2.06730 0.00109 0.00027 0.00486 0.00176 2.06906 A28 2.05533 -0.00017 -0.00042 0.00105 -0.00012 2.05521 A29 2.15968 -0.00087 0.00018 -0.00526 -0.00143 2.15825 A30 2.11505 -0.00028 -0.00028 0.00224 0.00104 2.11609 A31 1.82590 0.00777 0.00101 0.02566 0.00799 1.83389 A32 2.33852 -0.00727 -0.00060 -0.02498 -0.00808 2.33045 A33 1.84475 0.00570 0.00089 0.05143 0.01870 1.86345 A34 1.82464 -0.00833 -0.00047 -0.04017 -0.01424 1.81040 A35 2.00562 0.00152 0.00016 -0.00167 -0.00081 2.00481 A36 2.01213 -0.00100 -0.00056 -0.03497 -0.01236 1.99977 A37 1.89377 -0.00068 -0.00023 0.00444 0.00084 1.89461 A38 1.88644 0.00264 0.00020 0.01834 0.00692 1.89336 A39 1.91363 -0.00229 -0.00059 -0.01220 -0.00580 1.90783 A40 1.90469 -0.00123 -0.00079 -0.01241 -0.00473 1.89996 A41 1.87235 0.00546 0.00140 0.03085 0.01175 1.88411 A42 1.88627 0.00137 0.00008 0.00409 0.00187 1.88814 A43 2.02471 -0.00400 -0.00051 -0.02087 -0.00646 2.01825 A44 1.85916 0.00079 0.00039 0.01074 0.00340 1.86256 A45 1.88312 0.00243 0.00018 0.03545 0.01511 1.89823 A46 1.88508 0.00066 0.00075 0.02095 0.00714 1.89222 A47 1.93947 -0.00230 -0.00075 -0.01965 -0.00864 1.93083 A48 2.04191 -0.00772 -0.00154 -0.02529 -0.00860 2.03331 A49 1.74476 0.01080 0.00092 0.03830 0.01121 1.75597 A50 1.89050 0.00269 0.00074 0.01944 0.00738 1.89788 A51 1.97320 -0.00534 -0.00088 -0.00567 -0.00116 1.97205 A52 1.93796 0.00242 0.00050 -0.01818 -0.00656 1.93140 A53 1.85901 -0.00183 0.00045 -0.00139 0.00009 1.85910 A54 1.78595 -0.00081 -0.00093 0.02693 0.01344 1.79939 A55 1.94703 0.00061 0.00070 0.00406 0.00049 1.94752 A56 1.94487 0.00249 0.00010 -0.00009 -0.00230 1.94257 A57 1.91841 -0.00264 -0.00108 -0.02343 -0.00942 1.90899 A58 2.00049 -0.00069 0.00001 -0.01573 -0.00688 1.99360 A59 1.86831 0.00095 0.00113 0.00799 0.00446 1.87277 D1 2.07731 -0.00124 -0.00190 -0.04800 -0.01608 2.06123 D2 -1.20311 -0.00234 -0.00347 -0.05188 -0.01803 -1.22114 D3 -2.52687 0.00041 -0.00022 -0.03987 -0.01547 -2.54234 D4 0.47589 -0.00069 -0.00179 -0.04375 -0.01742 0.45846 D5 0.61473 -0.00449 -0.00824 -0.04680 -0.01548 0.59926 D6 -2.66570 -0.00560 -0.00981 -0.05067 -0.01742 -2.68312 D7 0.39524 -0.00051 0.00261 0.05576 0.02028 0.41551 D8 2.53145 -0.00353 0.00135 0.06265 0.02222 2.55367 D9 -1.81033 -0.00012 0.00247 0.08351 0.02956 -1.78077 D10 -1.28605 -0.00430 -0.00021 0.05873 0.02661 -1.25944 D11 0.85016 -0.00732 -0.00146 0.06562 0.02856 0.87872 D12 2.79157 -0.00391 -0.00034 0.08648 0.03590 2.82747 D13 1.85549 0.02154 0.01414 0.09519 0.02666 1.88215 D14 -2.29148 0.01852 0.01289 0.10208 0.02860 -2.26287 D15 -0.35007 0.02193 0.01401 0.12294 0.03595 -0.31413 D16 -0.71468 -0.00353 0.00039 0.00435 0.00261 -0.71207 D17 1.33552 -0.00678 -0.00108 -0.00610 -0.00062 1.33490 D18 -2.86054 -0.00349 0.00089 0.00673 0.00381 -2.85673 D19 1.14194 0.00761 0.00109 0.01880 0.00445 1.14639 D20 -3.09105 0.00436 -0.00038 0.00835 0.00122 -3.08983 D21 -1.00392 0.00765 0.00159 0.02117 0.00565 -0.99828 D22 -0.52455 0.00107 -0.36977 0.03392 1.15605 0.63150 D23 1.52565 -0.00219 -0.37124 0.02347 1.15281 2.67846 D24 -2.67041 0.00111 -0.36927 0.03629 1.15724 -1.51316 D25 3.02384 -0.00026 -0.00123 -0.00481 -0.00216 3.02168 D26 -0.10273 -0.00039 -0.00118 -0.00227 -0.00117 -0.10391 D27 0.03545 0.00057 0.00060 -0.00214 -0.00077 0.03469 D28 -3.09112 0.00043 0.00065 0.00040 0.00022 -3.09090 D29 -3.07396 0.00011 0.00097 0.01149 0.00456 -3.06940 D30 -0.01260 0.00214 0.00224 0.04178 0.01522 0.00262 D31 -0.07042 0.00039 -0.00046 0.01057 0.00349 -0.06694 D32 2.99094 0.00242 0.00081 0.04087 0.01414 3.00508 D33 0.01724 -0.00094 -0.00040 -0.00627 -0.00202 0.01522 D34 -3.13880 -0.00013 -0.00002 0.00282 0.00106 -3.13774 D35 -3.13870 -0.00079 -0.00044 -0.00868 -0.00295 3.14154 D36 -0.01156 0.00001 -0.00006 0.00042 0.00013 -0.01143 D37 3.12969 0.00046 0.00007 0.00383 0.00119 3.13087 D38 -0.03791 0.00044 0.00006 0.00695 0.00230 -0.03562 D39 0.00290 -0.00037 -0.00033 -0.00559 -0.00200 0.00090 D40 3.11848 -0.00040 -0.00033 -0.00247 -0.00089 3.11760 D41 3.13570 -0.00009 0.00091 0.00599 0.00271 3.13841 D42 -0.02057 0.00074 0.00129 0.01525 0.00584 -0.01473 D43 0.01763 -0.00029 -0.00085 -0.00808 -0.00325 0.01438 D44 -3.09809 -0.00033 -0.00085 -0.01114 -0.00434 -3.10243 D45 0.00521 0.00040 0.00009 0.00106 0.00028 0.00549 D46 -3.09311 -0.00086 -0.00041 -0.01473 -0.00513 -3.09824 D47 3.12125 0.00044 0.00009 0.00409 0.00137 3.12261 D48 0.02293 -0.00082 -0.00041 -0.01169 -0.00405 0.01889 D49 -0.02066 0.00058 0.00105 0.01182 0.00456 -0.01610 D50 3.13874 0.00004 0.00089 0.00657 0.00284 3.14158 D51 0.00257 -0.00018 -0.00005 -0.00169 -0.00054 0.00203 D52 -3.12203 -0.00059 -0.00019 -0.00590 -0.00193 -3.12397 D53 3.12578 0.00039 0.00013 0.00378 0.00125 3.12704 D54 0.00118 -0.00002 -0.00001 -0.00042 -0.00014 0.00104 D55 0.01844 -0.00051 -0.00114 -0.01213 -0.00476 0.01368 D56 -3.13961 -0.00012 -0.00101 -0.00810 -0.00342 3.14015 D57 0.04660 -0.00059 0.00009 -0.00885 -0.00285 0.04376 D58 -2.98699 -0.00431 -0.00172 -0.05304 -0.01813 -3.00512 D59 -3.14105 0.00077 0.00060 0.00814 0.00295 -3.13809 D60 0.10854 -0.00295 -0.00120 -0.03605 -0.01233 0.09621 D61 1.66182 -0.00534 -0.00206 -0.06085 -0.02122 1.64061 D62 -0.46910 -0.00283 -0.00161 -0.02576 -0.00887 -0.47797 D63 -2.53385 -0.00135 -0.00163 -0.02060 -0.00749 -2.54134 D64 -1.57521 -0.00227 -0.00050 -0.02234 -0.00784 -1.58306 D65 2.57705 0.00024 -0.00006 0.01276 0.00450 2.58156 D66 0.51230 0.00172 -0.00008 0.01791 0.00588 0.51818 D67 -1.01729 0.00500 0.00191 0.05526 0.01928 -0.99802 D68 1.04565 0.00460 0.00120 0.04575 0.01541 1.06105 D69 3.05334 0.00779 0.00199 0.06837 0.02321 3.07654 D70 0.98833 -0.00203 0.00162 0.02100 0.00730 0.99563 D71 3.05127 -0.00243 0.00090 0.01149 0.00343 3.05470 D72 -1.22422 0.00076 0.00169 0.03412 0.01123 -1.21299 D73 3.10616 0.00021 0.00132 0.02441 0.00852 3.11468 D74 -1.11409 -0.00019 0.00060 0.01490 0.00465 -1.10944 D75 0.89360 0.00299 0.00140 0.03753 0.01245 0.90605 D76 0.79535 -0.00100 -0.00047 -0.00046 0.00067 0.79602 D77 -1.27519 -0.00009 -0.00030 -0.00900 -0.00276 -1.27795 D78 2.90317 0.00113 -0.00096 0.00901 0.00310 2.90627 D79 -1.22180 -0.00204 -0.00096 -0.01918 -0.00669 -1.22849 D80 2.99085 -0.00113 -0.00079 -0.02772 -0.01012 2.98073 D81 0.88602 0.00009 -0.00145 -0.00972 -0.00426 0.88176 D82 2.93959 -0.00248 -0.00044 -0.01523 -0.00463 2.93497 D83 0.86906 -0.00157 -0.00026 -0.02377 -0.00806 0.86100 D84 -1.23577 -0.00035 -0.00093 -0.00577 -0.00220 -1.23797 D85 -0.84883 -0.00164 -0.00166 -0.03266 -0.01232 -0.86115 D86 -2.94688 -0.00065 -0.00129 -0.04101 -0.01475 -2.96163 D87 -2.92317 0.00033 -0.00042 -0.01317 -0.00444 -2.92761 D88 1.26196 0.00133 -0.00005 -0.02152 -0.00687 1.25510 D89 1.27473 0.00090 -0.00064 -0.01648 -0.00599 1.26874 D90 -0.82332 0.00189 -0.00027 -0.02483 -0.00842 -0.83174 D91 1.11819 0.00288 0.00024 -0.01857 -0.00743 1.11076 D92 -0.89480 -0.00188 0.00079 -0.04713 -0.01529 -0.91009 D93 -2.98307 0.00241 0.00045 -0.02858 -0.01000 -2.99307 D94 -3.10151 0.00386 0.00083 0.01732 0.00552 -3.09599 D95 1.16868 -0.00091 0.00138 -0.01124 -0.00234 1.16634 D96 -0.91958 0.00339 0.00105 0.00731 0.00295 -0.91663 Item Value Threshold Converged? Maximum Force 0.036893 0.000450 NO RMS Force 0.008557 0.000300 NO Maximum Displacement 0.051385 0.001800 NO RMS Displacement 0.013822 0.001200 NO Predicted change in Energy=-4.608871D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045770 0.191715 -0.140894 2 6 0 -0.021300 -0.011041 1.497258 3 6 0 1.137331 -0.026678 2.255651 4 6 0 0.999980 -0.061192 3.702409 5 6 0 -0.347985 -0.097830 4.310596 6 7 0 -0.508820 -0.143949 5.687560 7 6 0 0.621702 -0.135208 6.407028 8 6 0 1.939418 -0.101018 5.811565 9 7 0 2.143771 -0.072831 4.487913 10 1 0 2.819387 -0.111889 6.441190 11 1 0 0.514821 -0.170728 7.483187 12 6 0 -1.526835 -0.054056 3.457372 13 6 0 -1.349058 0.014698 2.087237 14 6 0 -2.295644 0.223974 0.919839 15 6 0 -2.759256 -1.174431 0.467113 16 7 0 -1.577829 -1.992620 0.120239 17 6 0 -0.718839 -1.221611 -0.774702 18 1 0 -1.256865 -0.817560 -1.643424 19 1 0 0.080450 -1.842793 -1.168066 20 1 0 -1.899114 -2.844248 -0.336332 21 1 0 -3.276595 -1.658149 1.293395 22 1 0 -3.502387 -1.042206 -0.339173 23 6 0 -1.415398 1.002747 -0.143155 24 1 0 -1.273423 2.028162 0.188055 25 1 0 -1.849139 1.041795 -1.138053 26 1 0 -3.171427 0.821619 1.144666 27 1 0 -2.493078 -0.041235 3.936101 28 1 0 2.126396 -0.000134 1.827027 29 1 0 0.899674 -0.368144 -0.139332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.650833 0.000000 3 C 2.681576 1.384858 0.000000 4 C 3.991056 2.430684 1.453674 0.000000 5 C 4.471122 2.833571 2.536539 1.479271 0.000000 6 N 5.856446 4.220660 3.808092 2.494825 1.387092 7 C 6.589967 4.953252 4.184684 2.731947 2.310133 8 C 6.281594 4.739806 3.646011 2.309257 2.735896 9 N 5.127370 3.692610 2.449091 1.387591 2.498182 10 H 7.185063 5.702819 4.511686 3.288424 3.817313 11 H 7.653250 6.012011 5.266442 3.813353 3.288629 12 C 3.898907 2.471949 2.922784 2.538679 1.455883 13 C 2.587365 1.453161 2.492430 2.851758 2.440929 14 C 2.487595 2.358237 3.692227 4.322633 3.923540 15 C 3.098231 3.148186 4.438423 5.083139 4.663224 16 N 2.680805 2.871518 3.974545 4.817412 4.760445 17 C 1.688853 2.667178 3.749169 4.934109 5.221175 18 H 2.177840 3.470011 4.643324 5.851784 6.065841 19 H 2.282595 3.235680 4.017102 5.266989 5.765778 20 H 3.562324 3.862033 4.886418 5.697507 5.616294 21 H 3.989663 3.653966 4.803163 5.161658 4.484958 22 H 3.675606 4.068629 5.412152 6.129281 5.697582 23 C 1.591748 2.379544 3.651084 4.664160 4.710259 24 H 2.233356 2.727667 3.782731 4.678081 4.729865 25 H 2.229149 3.375548 4.645199 5.723997 5.765413 26 H 3.437904 3.277338 4.529823 4.972127 4.340544 27 H 4.760826 3.472542 4.000499 3.500923 2.178273 28 H 2.937315 2.172893 1.078272 2.188515 3.507167 29 H 1.098776 1.911581 2.430847 3.855289 4.629425 6 7 8 9 10 6 N 0.000000 7 C 1.340071 0.000000 8 C 2.451752 1.446416 0.000000 9 N 2.912121 2.450221 1.339630 0.000000 10 H 3.412617 2.198075 1.082078 2.067190 0.000000 11 H 2.067084 1.082037 2.197420 3.410971 2.529870 12 C 2.453196 3.650105 4.190387 3.812573 5.272207 13 C 3.700472 4.750469 4.969717 4.239193 6.029002 14 C 5.104828 6.224882 6.478453 5.703302 7.534034 15 C 5.777492 6.913281 7.196730 6.435840 8.242564 16 N 5.962837 6.914595 6.952724 6.050824 7.926354 17 C 6.554867 7.386106 7.190339 6.099947 8.112930 18 H 7.399773 8.294841 8.142882 7.050691 9.081563 19 H 7.087519 7.784012 7.429993 6.275362 8.270344 20 H 6.746244 7.691964 7.749599 6.877428 8.698554 21 H 5.409441 6.607972 7.074270 6.488339 8.127220 22 H 6.788947 7.958767 8.266235 7.491298 9.316847 23 C 6.011159 6.953388 6.923278 5.938969 7.907555 24 H 5.962150 6.851809 6.817596 5.880490 7.773841 25 H 7.056305 8.026122 7.997274 6.988363 8.976138 26 H 5.353474 6.557118 6.982259 6.342608 8.050743 27 H 2.648667 3.976954 4.813310 4.669674 5.873904 28 H 4.676405 4.822733 3.990199 2.661936 4.667251 29 H 5.998898 6.556397 6.046949 4.800665 6.859609 11 12 13 14 15 11 H 0.000000 12 C 4.515436 0.000000 13 C 5.711804 1.383330 0.000000 14 C 7.150667 2.665979 1.517445 0.000000 15 C 7.807195 3.422828 2.455095 1.541244 0.000000 16 N 7.868384 3.859674 2.819706 2.463312 1.478352 17 C 8.415402 4.463910 3.180618 2.729010 2.389065 18 H 9.319458 5.164682 3.823478 2.955363 2.615130 19 H 8.822056 5.213217 4.011330 3.778452 3.344317 20 H 8.609278 4.723977 3.788116 3.339040 2.042954 21 H 7.409506 3.212097 2.672826 2.155039 1.088285 22 H 8.836670 4.392379 3.411940 2.155122 1.104456 23 C 7.953860 3.754070 2.440346 1.584701 2.630301 24 H 7.826358 3.884364 2.768871 2.198986 3.541493 25 H 9.021325 4.735262 3.421623 2.259009 2.883840 26 H 7.399326 2.969865 2.204675 1.083847 2.147831 27 H 4.652531 1.078411 2.174905 3.034329 3.659079 28 H 5.883742 4.000878 3.485212 4.519696 5.205568 29 H 7.634781 4.350043 3.187628 3.417968 3.795477 16 17 18 19 20 16 N 0.000000 17 C 1.460561 0.000000 18 H 2.143430 1.098821 0.000000 19 H 2.105248 1.086032 1.750851 0.000000 20 H 1.018309 2.053818 2.495684 2.369255 0.000000 21 H 2.091404 3.318087 3.662077 4.166850 2.441372 22 H 2.195055 2.823120 2.606512 3.763605 2.412021 23 C 3.011309 2.414915 2.364204 3.374182 3.882097 24 H 4.032858 3.434456 3.384188 4.319298 4.940330 25 H 3.296147 2.555897 2.015786 3.470600 3.968198 26 H 3.392484 3.724775 3.758445 4.798180 4.153399 27 H 4.382509 5.170384 5.767322 5.993428 5.144255 28 H 4.539208 4.044300 4.915147 4.068399 5.382735 29 H 2.973940 1.936927 2.667383 1.975858 3.742074 21 22 23 24 25 21 H 0.000000 22 H 1.759445 0.000000 23 C 3.550788 2.928443 0.000000 24 H 4.338590 3.830589 1.086891 0.000000 25 H 3.903751 2.777499 1.086038 1.750124 0.000000 26 H 2.486449 2.405235 2.185161 2.444028 2.647212 27 H 3.195654 4.505398 4.346449 4.451720 5.228256 28 H 5.676802 6.120582 4.175128 4.284738 5.067760 29 H 4.599787 4.457851 2.690524 3.251433 3.246745 26 27 28 29 26 H 0.000000 27 H 2.999464 0.000000 28 H 5.404426 5.078328 0.000000 29 H 4.431485 5.312889 2.346666 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 2.109106 -1.431472 0.546277 2 6 0 0.632329 -0.751733 0.259337 3 6 0 -0.535269 -1.479990 0.103811 4 6 0 -1.785327 -0.744213 0.008133 5 6 0 -1.772080 0.734126 0.058930 6 7 0 -2.948204 1.462432 -0.042696 7 6 0 -4.070876 0.741800 -0.169532 8 6 0 -4.082854 -0.703659 -0.220761 9 7 0 -2.971630 -1.447849 -0.143490 10 1 0 -5.018283 -1.234228 -0.340601 11 1 0 -4.997944 1.293941 -0.250086 12 6 0 -0.512527 1.439096 0.249029 13 6 0 0.648489 0.697015 0.371345 14 6 0 2.082176 1.049785 0.721680 15 6 0 2.800855 1.360097 -0.605964 16 7 0 2.691073 0.192339 -1.505860 17 6 0 3.080158 -1.006999 -0.768678 18 1 0 4.057241 -0.909528 -0.275509 19 1 0 3.155183 -1.859951 -1.436743 20 1 0 3.308728 0.340379 -2.301811 21 1 0 2.307977 2.204566 -1.083780 22 1 0 3.829261 1.685332 -0.368422 23 6 0 2.613949 -0.240036 1.473248 24 1 0 2.170037 -0.288716 2.464159 25 1 0 3.692115 -0.268850 1.600553 26 1 0 2.193547 1.902343 1.381579 27 1 0 -0.544998 2.514535 0.322156 28 1 0 -0.560926 -2.557269 0.065308 29 1 0 1.760617 -2.253910 -0.093614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3926494 0.3435067 0.3105856 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 1043.1909501495 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= 4.15D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-13362/385243/Gau-17905.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.006206 0.000238 0.000283 Ang= 0.71 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. 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) = -667.331249345 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0107 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 -0.056792576 -0.095447352 0.083055937 2 6 -0.001603646 0.007533902 -0.008517624 3 6 -0.026176684 -0.003077752 0.020223996 4 6 -0.005275274 -0.003346812 0.004666501 5 6 0.009318572 -0.000432362 -0.003218733 6 7 0.020932728 0.002312340 -0.013977379 7 6 0.003521059 -0.000598136 -0.025274163 8 6 -0.021630160 -0.000768784 -0.014041887 9 7 -0.024660160 0.000862992 0.007656152 10 1 0.003151989 0.000294277 0.002815202 11 1 -0.000094438 0.000082919 0.004229495 12 6 0.023964136 0.000608231 -0.004347750 13 6 0.025637790 0.013629198 -0.004417593 14 6 0.006768701 -0.004096461 0.001832750 15 6 0.004491864 0.001378479 -0.005446641 16 7 -0.007843887 0.015434501 -0.003859027 17 6 0.001929175 0.008703399 0.001264299 18 1 -0.001325388 -0.005284190 -0.006554916 19 1 0.003177497 -0.007547069 0.001700945 20 1 0.002792459 -0.001470187 -0.000637608 21 1 -0.003120146 -0.001305067 0.004387373 22 1 0.002908482 -0.003132079 -0.005540679 23 6 0.024389209 0.011060991 -0.002731206 24 1 -0.000922745 0.005636012 0.003676365 25 1 -0.004198081 -0.000909997 -0.003385926 26 1 -0.005901801 0.004225404 0.004384066 27 1 -0.005068457 0.000443785 0.002175769 28 1 0.005216084 0.000549413 -0.001490856 29 1 0.026413698 0.054660406 -0.038626864 ------------------------------------------------------------------- Cartesian Forces: Max 0.095447352 RMS 0.019058174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036631214 RMS 0.008302454 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.75D-03 DEPred=-4.61D-03 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.01D+00 DXNew= 3.2827D+00 6.0172D+00 Trust test= 1.46D+00 RLast= 2.01D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00903 0.01082 0.01448 0.01617 Eigenvalues --- 0.01834 0.02141 0.02398 0.02805 0.02835 Eigenvalues --- 0.02854 0.02871 0.02908 0.02923 0.03019 Eigenvalues --- 0.03117 0.03176 0.03448 0.03846 0.04211 Eigenvalues --- 0.04498 0.05088 0.05244 0.05752 0.05869 Eigenvalues --- 0.06497 0.06784 0.07218 0.07276 0.08156 Eigenvalues --- 0.08939 0.09779 0.09925 0.11244 0.12090 Eigenvalues --- 0.13313 0.15917 0.15992 0.15999 0.16006 Eigenvalues --- 0.16549 0.18154 0.22312 0.22367 0.23125 Eigenvalues --- 0.23375 0.24174 0.24325 0.24718 0.24996 Eigenvalues --- 0.25199 0.26096 0.28376 0.31223 0.31338 Eigenvalues --- 0.31595 0.31939 0.31986 0.32009 0.32036 Eigenvalues --- 0.32107 0.32385 0.33252 0.33267 0.33291 Eigenvalues --- 0.33527 0.34432 0.36582 0.44270 0.45256 Eigenvalues --- 0.49683 0.50827 0.53326 0.55832 0.56406 Eigenvalues --- 0.58052 0.70569 0.73128 0.75502 0.77239 Eigenvalues --- 1.79884 RFO step: Lambda=-3.05597988D-02 EMin= 1.61937721D-05 Quartic linear search produced a step of 2.00000. New curvilinear step failed, DQL= 5.46D+00 SP=-3.87D-01. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.46D+00 SP=-9.26D-02. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.45D+00 SP=-1.09D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.45D+00 SP=-1.25D-01. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.45D+00 SP=-1.42D-01. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.45D+00 SP=-1.58D-01. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.45D+00 SP=-1.75D-01. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.03105070 RMS(Int)= 0.27927135 Iteration 2 RMS(Cart)= 0.00056257 RMS(Int)= 0.11884834 Iteration 3 RMS(Cart)= 0.01206730 RMS(Int)= 0.11493262 Iteration 4 RMS(Cart)= 0.00027865 RMS(Int)= 0.08969509 Iteration 5 RMS(Cart)= 0.00024758 RMS(Int)= 0.06437871 Iteration 6 RMS(Cart)= 0.00023184 RMS(Int)= 0.03917363 Iteration 7 RMS(Cart)= 0.00021576 RMS(Int)= 0.01438357 Iteration 8 RMS(Cart)= 0.00017493 RMS(Int)= 0.00274504 Iteration 9 RMS(Cart)= 0.00013202 RMS(Int)= 0.00263846 Iteration 10 RMS(Cart)= 0.00003864 RMS(Int)= 0.00263795 Iteration 11 RMS(Cart)= 0.00000125 RMS(Int)= 0.00263795 Iteration 12 RMS(Cart)= 0.00000001 RMS(Int)= 0.00263795 ITry= 8 IFail=0 DXMaxC= 1.49D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11962 -0.02134 -0.04056 -0.09360 -0.06811 3.05151 R2 3.19147 -0.00450 -0.01169 -0.03461 -0.02096 3.17051 R3 3.00797 -0.01124 0.00316 -0.01179 0.00110 3.00907 R4 2.07639 -0.00517 -0.00880 -0.01018 -0.01185 2.06453 R5 2.61700 -0.01567 -0.01065 -0.01976 -0.01671 2.60029 R6 2.74608 -0.02439 -0.01935 -0.04295 -0.03083 2.71524 R7 2.74705 -0.02230 -0.01723 -0.03845 -0.02874 2.71831 R8 2.03764 0.00539 0.00856 0.01253 0.01232 2.04996 R9 2.79542 -0.03260 -0.02750 -0.05891 -0.04500 2.75042 R10 2.62217 -0.02442 -0.01364 -0.03280 -0.02347 2.59869 R11 2.62122 -0.02501 -0.01402 -0.03322 -0.02397 2.59725 R12 2.75122 -0.02430 -0.01908 -0.04133 -0.03133 2.71989 R13 2.53237 -0.02231 -0.01249 -0.02791 -0.02087 2.51150 R14 2.73333 -0.02498 -0.01988 -0.04155 -0.03237 2.70096 R15 2.04475 0.00421 0.00765 0.01059 0.01083 2.05558 R16 2.53153 -0.02169 -0.01210 -0.02744 -0.02035 2.51119 R17 2.04483 0.00420 0.00763 0.01057 0.01080 2.05563 R18 2.61412 -0.01718 -0.01200 -0.02217 -0.01867 2.59544 R19 2.03790 0.00551 0.00860 0.01203 0.01221 2.05011 R20 2.86756 -0.00976 -0.01487 -0.02312 -0.02114 2.84642 R21 2.91253 0.00291 0.00086 -0.00153 -0.00091 2.91161 R22 2.99465 -0.01099 -0.04369 -0.05673 -0.06456 2.93009 R23 2.04817 0.00801 0.01297 0.01672 0.01798 2.06616 R24 2.79368 -0.00387 -0.01089 -0.02152 -0.01867 2.77501 R25 2.05656 0.00540 0.00885 0.01288 0.01271 2.06927 R26 2.08712 0.00171 0.00315 0.00279 0.00399 2.09111 R27 2.76006 -0.00942 -0.00181 -0.00963 -0.00362 2.75644 R28 1.92432 0.00063 0.00086 0.00108 0.00119 1.92551 R29 2.07647 0.00389 0.00635 0.01153 0.00981 2.08628 R30 2.05230 0.00604 0.01042 0.01426 0.01470 2.06701 R31 2.05393 0.00632 0.01066 0.01491 0.01514 2.06906 R32 2.05231 0.00475 0.00813 0.01245 0.01187 2.06418 A1 1.84994 0.01049 0.00466 0.02532 0.01014 1.86008 A2 1.64762 0.00009 -0.01392 -0.00736 -0.01693 1.63068 A3 1.49398 0.00817 0.01402 0.02203 0.02103 1.51501 A4 1.65383 0.00831 0.00460 0.02224 0.00764 1.66147 A5 1.48775 0.02357 -0.00462 0.03445 -0.00664 1.48111 A6 3.14158 0.03663 0.00009 0.06514 -0.00469 3.13690 A7 2.16182 0.00810 0.00673 0.02536 0.01393 2.17575 A8 1.96835 -0.00120 0.00483 0.00101 0.00528 1.97362 A9 2.14398 -0.00695 -0.01194 -0.02535 -0.01918 2.12479 A10 2.05584 0.00385 0.01004 0.01804 0.01523 2.07107 A11 2.15251 -0.00121 -0.00299 -0.00702 -0.00499 2.14752 A12 2.07473 -0.00261 -0.00707 -0.01098 -0.01027 2.06446 A13 2.08963 0.00020 -0.00225 -0.00135 -0.00259 2.08704 A14 2.07798 -0.00014 0.00531 0.00558 0.00691 2.08488 A15 2.11552 -0.00005 -0.00298 -0.00413 -0.00426 2.11126 A16 2.11136 0.00163 0.00001 0.00081 0.00018 2.11154 A17 2.08995 0.00077 -0.00102 -0.00157 -0.00127 2.08868 A18 2.08161 -0.00242 0.00106 0.00081 0.00116 2.08277 A19 2.02076 0.00038 0.00479 0.00790 0.00718 2.02794 A20 2.15040 -0.00151 -0.00406 -0.00774 -0.00641 2.14399 A21 2.03804 0.00109 0.00395 0.00615 0.00580 2.04384 A22 2.09464 0.00042 0.00016 0.00170 0.00067 2.09531 A23 2.14866 -0.00111 -0.00307 -0.00576 -0.00483 2.14383 A24 2.09564 0.00011 -0.00064 0.00058 -0.00045 2.09519 A25 2.03878 0.00101 0.00374 0.00527 0.00533 2.04411 A26 2.01947 0.00067 0.00560 0.00917 0.00833 2.02780 A27 2.06906 0.00040 0.00351 0.00373 0.00466 2.07371 A28 2.05521 0.00009 -0.00024 0.00305 0.00063 2.05584 A29 2.15825 -0.00050 -0.00286 -0.00641 -0.00487 2.15338 A30 2.11609 0.00163 0.00207 0.00717 0.00375 2.11983 A31 1.83389 0.00460 0.01598 0.02093 0.02202 1.85592 A32 2.33045 -0.00625 -0.01615 -0.02654 -0.02392 2.30652 A33 1.86345 0.00367 0.03739 0.03983 0.04949 1.91294 A34 1.81040 -0.00660 -0.02847 -0.04012 -0.04040 1.77001 A35 2.00481 0.00045 -0.00161 -0.00319 -0.00276 2.00205 A36 1.99977 0.00112 -0.02473 -0.02218 -0.03221 1.96756 A37 1.89461 0.00038 0.00167 0.00811 0.00348 1.89809 A38 1.89336 0.00083 0.01384 0.01486 0.01913 1.91249 A39 1.90783 -0.00144 -0.01161 -0.00811 -0.01513 1.89270 A40 1.89996 -0.00145 -0.00946 -0.00397 -0.01016 1.88981 A41 1.88411 0.00452 0.02351 0.01943 0.02937 1.91348 A42 1.88814 0.00024 0.00373 0.00012 0.00427 1.89241 A43 2.01825 -0.00262 -0.01292 -0.01687 -0.01784 2.00041 A44 1.86256 0.00077 0.00679 0.01005 0.00966 1.87222 A45 1.89823 0.00253 0.03022 0.03246 0.04070 1.93893 A46 1.89222 0.00180 0.01428 0.02083 0.02025 1.91247 A47 1.93083 -0.00271 -0.01727 -0.01458 -0.02253 1.90831 A48 2.03331 -0.00819 -0.01720 -0.02605 -0.02401 2.00930 A49 1.75597 0.00813 0.02242 0.03657 0.03314 1.78912 A50 1.89788 0.00408 0.01476 0.02438 0.02105 1.91892 A51 1.97205 -0.00390 -0.00232 -0.00808 -0.00393 1.96812 A52 1.93140 0.00246 -0.01312 -0.01651 -0.01894 1.91246 A53 1.85910 -0.00176 0.00017 -0.00395 -0.00164 1.85746 A54 1.79939 -0.00463 0.02687 0.01513 0.03434 1.83372 A55 1.94752 0.00401 0.00097 0.00250 -0.00016 1.94735 A56 1.94257 0.00099 -0.00460 0.00387 -0.00273 1.93984 A57 1.90899 0.00127 -0.01884 -0.01113 -0.02378 1.88521 A58 1.99360 -0.00121 -0.01376 -0.01096 -0.01760 1.97600 A59 1.87277 -0.00028 0.00891 0.00062 0.00923 1.88200 D1 2.06123 -0.00092 -0.03216 -0.04389 -0.04539 2.01584 D2 -1.22114 -0.00200 -0.03606 -0.03824 -0.04688 -1.26803 D3 -2.54234 0.00895 -0.03095 -0.02005 -0.04148 -2.58382 D4 0.45846 0.00786 -0.03484 -0.01441 -0.04297 0.41550 D5 0.59926 -0.02685 -0.03095 -0.08370 -0.04378 0.55548 D6 -2.68312 -0.02793 -0.03485 -0.07806 -0.04527 -2.72839 D7 0.41551 0.00203 0.04055 0.05397 0.05576 0.47128 D8 2.55367 -0.00146 0.04444 0.05587 0.06100 2.61467 D9 -1.78077 0.00154 0.05912 0.07577 0.08218 -1.69858 D10 -1.25944 -0.00172 0.05323 0.05219 0.07003 -1.18941 D11 0.87872 -0.00521 0.05711 0.05409 0.07527 0.95399 D12 2.82747 -0.00221 0.07180 0.07398 0.09645 2.92392 D13 1.88215 0.01638 0.05332 0.08438 0.07464 1.95679 D14 -2.26287 0.01289 0.05721 0.08628 0.07988 -2.18300 D15 -0.31413 0.01589 0.07189 0.10617 0.10106 -0.21307 D16 -0.71207 -0.00854 0.00522 -0.01474 0.00365 -0.70841 D17 1.33490 -0.00780 -0.00125 -0.01807 -0.00482 1.33008 D18 -2.85673 -0.00477 0.00761 -0.01297 0.00493 -2.85180 D19 1.14639 0.00293 0.00890 0.01234 0.01274 1.15913 D20 -3.08983 0.00366 0.00243 0.00901 0.00426 -3.08557 D21 -0.99828 0.00669 0.01129 0.01411 0.01402 -0.98426 D22 0.63150 -0.00150 2.31210 -0.00664 2.31103 2.94254 D23 2.67846 -0.00076 2.30563 -0.00998 2.30256 -1.30216 D24 -1.51316 0.00226 2.31448 -0.00488 2.31232 0.79915 D25 3.02168 0.00205 -0.00432 0.00854 -0.00210 3.01957 D26 -0.10391 0.00046 -0.00234 0.00572 -0.00041 -0.10431 D27 0.03469 0.00262 -0.00154 -0.00029 -0.00271 0.03198 D28 -3.09090 0.00103 0.00044 -0.00311 -0.00101 -3.09191 D29 -3.06940 -0.00259 0.00913 0.00065 0.00985 -3.05955 D30 0.00262 -0.00309 0.03044 0.01914 0.03879 0.04141 D31 -0.06694 -0.00227 0.00697 0.01090 0.01141 -0.05553 D32 3.00508 -0.00277 0.02828 0.02939 0.04035 3.04543 D33 0.01522 -0.00134 -0.00405 -0.00946 -0.00654 0.00868 D34 -3.13774 -0.00090 0.00211 0.00051 0.00268 -3.13506 D35 3.14154 0.00020 -0.00591 -0.00675 -0.00812 3.13342 D36 -0.01143 0.00064 0.00026 0.00322 0.00110 -0.01033 D37 3.13087 0.00045 0.00237 0.00691 0.00436 3.13523 D38 -0.03562 -0.00035 0.00460 0.00920 0.00766 -0.02795 D39 0.00090 0.00001 -0.00400 -0.00333 -0.00508 -0.00418 D40 3.11760 -0.00080 -0.00177 -0.00105 -0.00178 3.11582 D41 3.13841 0.00000 0.00541 0.00048 0.00555 -3.13923 D42 -0.01473 0.00045 0.01168 0.01061 0.01491 0.00018 D43 0.01438 -0.00052 -0.00649 -0.00680 -0.00842 0.00597 D44 -3.10243 0.00024 -0.00867 -0.00904 -0.01168 -3.11411 D45 0.00549 0.00075 0.00057 0.00104 0.00058 0.00607 D46 -3.09824 0.00110 -0.01026 -0.00940 -0.01397 -3.11220 D47 3.12261 0.00001 0.00274 0.00328 0.00382 3.12643 D48 0.01889 0.00037 -0.00809 -0.00715 -0.01073 0.00816 D49 -0.01610 0.00062 0.00912 0.00958 0.01190 -0.00420 D50 3.14158 0.00006 0.00568 0.00170 0.00612 -3.13549 D51 0.00203 -0.00014 -0.00108 -0.00204 -0.00170 0.00033 D52 -3.12397 -0.00059 -0.00387 -0.00905 -0.00655 -3.13052 D53 3.12704 0.00044 0.00250 0.00613 0.00429 3.13133 D54 0.00104 0.00000 -0.00028 -0.00088 -0.00056 0.00048 D55 0.01368 -0.00041 -0.00951 -0.00833 -0.01197 0.00171 D56 3.14015 0.00001 -0.00685 -0.00156 -0.00730 3.13285 D57 0.04376 0.00074 -0.00569 -0.00988 -0.00922 0.03453 D58 -3.00512 0.00074 -0.03626 -0.03741 -0.04932 -3.05444 D59 -3.13809 0.00038 0.00590 0.00145 0.00633 -3.13176 D60 0.09621 0.00038 -0.02466 -0.02608 -0.03377 0.06244 D61 1.64061 -0.00267 -0.04243 -0.04531 -0.05809 1.58252 D62 -0.47797 -0.00236 -0.01774 -0.01849 -0.02285 -0.50082 D63 -2.54134 0.00072 -0.01498 -0.00859 -0.01866 -2.56000 D64 -1.58306 -0.00269 -0.01569 -0.02106 -0.02278 -1.60584 D65 2.58156 -0.00238 0.00901 0.00577 0.01245 2.59401 D66 0.51818 0.00070 0.01177 0.01566 0.01665 0.53483 D67 -0.99802 0.00480 0.03855 0.04882 0.05348 -0.94454 D68 1.06105 0.00342 0.03081 0.04203 0.04440 1.10546 D69 3.07654 0.00598 0.04641 0.06215 0.06624 -3.14041 D70 0.99563 -0.00034 0.01460 0.01322 0.01717 1.01280 D71 3.05470 -0.00171 0.00686 0.00642 0.00809 3.06280 D72 -1.21299 0.00084 0.02246 0.02655 0.02993 -1.18307 D73 3.11468 0.00178 0.01704 0.02346 0.02271 3.13739 D74 -1.10944 0.00040 0.00930 0.01667 0.01364 -1.09580 D75 0.90605 0.00296 0.02490 0.03679 0.03547 0.94152 D76 0.79602 0.00418 0.00134 0.00702 0.00139 0.79741 D77 -1.27795 0.00142 -0.00552 0.00124 -0.00520 -1.28315 D78 2.90627 0.00167 0.00620 0.01587 0.01105 2.91732 D79 -1.22849 0.00335 -0.01338 -0.00484 -0.01805 -1.24654 D80 2.98073 0.00059 -0.02023 -0.01062 -0.02464 2.95609 D81 0.88176 0.00084 -0.00851 0.00401 -0.00839 0.87337 D82 2.93497 0.00148 -0.00926 -0.01139 -0.01474 2.92022 D83 0.86100 -0.00128 -0.01611 -0.01718 -0.02133 0.83967 D84 -1.23797 -0.00103 -0.00439 -0.00254 -0.00509 -1.24305 D85 -0.86115 -0.00273 -0.02464 -0.02112 -0.02986 -0.89100 D86 -2.96163 -0.00200 -0.02950 -0.03475 -0.03985 -3.00148 D87 -2.92761 -0.00031 -0.00887 -0.01186 -0.01173 -2.93934 D88 1.25510 0.00042 -0.01373 -0.02550 -0.02172 1.23337 D89 1.26874 0.00023 -0.01199 -0.01391 -0.01565 1.25309 D90 -0.83174 0.00096 -0.01684 -0.02754 -0.02564 -0.85739 D91 1.11076 -0.00084 -0.01485 -0.02488 -0.02150 1.08926 D92 -0.91009 -0.00282 -0.03059 -0.04865 -0.04519 -0.95528 D93 -2.99307 0.00032 -0.02001 -0.02666 -0.02760 -3.02067 D94 -3.09599 0.00132 0.01105 0.01198 0.01499 -3.08100 D95 1.16634 -0.00066 -0.00468 -0.01180 -0.00870 1.15764 D96 -0.91663 0.00248 0.00590 0.01019 0.00888 -0.90775 Item Value Threshold Converged? Maximum Force 0.036631 0.000450 NO RMS Force 0.008302 0.000300 NO Maximum Displacement 0.149328 0.001800 NO RMS Displacement 0.038180 0.001200 NO Predicted change in Energy=-1.300649D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053887 0.197143 -0.113833 2 6 0 -0.027291 -0.001164 1.488512 3 6 0 1.115868 -0.039438 2.253455 4 6 0 0.986930 -0.069321 3.685819 5 6 0 -0.338092 -0.069473 4.288044 6 7 0 -0.494857 -0.105120 5.653017 7 6 0 0.622988 -0.131647 6.371372 8 6 0 1.924379 -0.129241 5.780409 9 7 0 2.118829 -0.099916 4.466177 10 1 0 2.809420 -0.162141 6.412002 11 1 0 0.516088 -0.165929 7.453332 12 6 0 -1.503515 -0.004818 3.445902 13 6 0 -1.333983 0.048568 2.084003 14 6 0 -2.310351 0.218184 0.949651 15 6 0 -2.768325 -1.165671 0.450504 16 7 0 -1.576912 -1.958315 0.120866 17 6 0 -0.681329 -1.217970 -0.760874 18 1 0 -1.183146 -0.860157 -1.676839 19 1 0 0.132392 -1.871107 -1.089046 20 1 0 -1.858782 -2.824945 -0.334915 21 1 0 -3.301922 -1.665474 1.265685 22 1 0 -3.484725 -1.041673 -0.383692 23 6 0 -1.443789 0.973770 -0.090693 24 1 0 -1.322727 2.005623 0.254899 25 1 0 -1.894402 1.004828 -1.085251 26 1 0 -3.194086 0.814373 1.192576 27 1 0 -2.475067 0.021399 3.927930 28 1 0 2.113367 -0.032100 1.827175 29 1 0 0.901097 -0.333108 -0.133916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.614789 0.000000 3 C 2.651104 1.376014 0.000000 4 C 3.948628 2.421043 1.438466 0.000000 5 C 4.419093 2.817560 2.500891 1.455458 0.000000 6 N 5.791579 4.191960 3.762416 2.463097 1.374408 7 C 6.528718 4.927699 4.148334 2.710818 2.295168 8 C 6.225926 4.716545 3.619552 2.295584 2.710996 9 N 5.077936 3.671795 2.430171 1.375169 2.463558 10 H 7.135415 5.684505 4.491847 3.280573 3.798238 11 H 7.597281 5.991785 5.235881 3.798049 3.279935 12 C 3.848886 2.451658 2.878245 2.502806 1.439303 13 C 2.547784 1.436845 2.457280 2.822472 2.421473 14 C 2.494608 2.356023 3.674949 4.294338 3.888113 15 C 3.089322 3.153855 4.427864 5.076533 4.672729 16 N 2.649658 2.846440 3.934601 4.780217 4.740018 17 C 1.677763 2.639719 3.702030 4.886262 5.189261 18 H 2.199112 3.477544 4.626689 5.838900 6.076111 19 H 2.294209 3.188415 3.936311 5.174553 5.690372 20 H 3.526973 3.827922 4.827758 5.644275 5.592573 21 H 3.990256 3.680053 4.810047 5.176776 4.523954 22 H 3.657613 4.067143 5.396709 6.123894 5.715907 23 C 1.592329 2.334705 3.615724 4.610692 4.635112 24 H 2.239759 2.688336 3.758091 4.627216 4.641314 25 H 2.232375 3.335022 4.615102 5.676176 5.696360 26 H 3.456664 3.283484 4.519973 4.947532 4.303465 27 H 4.714747 3.455846 3.962622 3.471638 2.169009 28 H 2.918400 2.167503 1.084792 2.173661 3.473748 29 H 1.092504 1.898517 2.414935 3.829795 4.599873 6 7 8 9 10 6 N 0.000000 7 C 1.329028 0.000000 8 C 2.422708 1.429288 0.000000 9 N 2.870536 2.422461 1.328862 0.000000 10 H 3.390805 2.187022 1.087792 2.065677 0.000000 11 H 2.065633 1.087768 2.187076 3.390609 2.518680 12 C 2.428746 3.618905 4.149200 3.764490 5.236784 13 C 3.669553 4.716328 4.930715 4.197465 5.995312 14 C 5.051950 6.174295 6.433495 5.664343 7.496265 15 C 5.775774 6.901223 7.176597 6.414494 8.225434 16 N 5.933791 6.873507 6.901810 5.999490 7.876836 17 C 6.512389 7.331458 7.124845 6.034318 8.046754 18 H 7.400717 8.280492 8.111812 7.015530 9.047495 19 H 6.997683 7.676213 7.309905 6.159834 8.145720 20 H 6.716626 7.641160 7.679603 6.804238 8.625747 21 H 5.437187 6.620090 7.075095 6.486807 8.129766 22 H 6.801345 7.958162 8.251489 7.470472 9.304370 23 C 5.920700 6.873995 6.857917 5.883036 7.852715 24 H 5.854937 6.764982 6.755191 5.832021 7.725527 25 H 6.971009 7.951733 7.937662 6.938648 8.927293 26 H 5.294038 6.502687 6.938105 6.307096 8.014866 27 H 2.629290 3.948643 4.775929 4.626911 5.842098 28 H 4.630900 4.783395 3.958940 2.639879 4.639185 29 H 5.957287 6.514347 6.005656 4.764253 6.820555 11 12 13 14 15 11 H 0.000000 12 C 4.490462 0.000000 13 C 5.683174 1.373449 0.000000 14 C 7.101702 2.632866 1.506260 0.000000 15 C 7.799131 3.452496 2.489986 1.540760 0.000000 16 N 7.833157 3.857124 2.817889 2.441713 1.468473 17 C 8.367423 4.454738 3.181729 2.764443 2.413654 18 H 9.312860 5.203529 3.872010 3.054809 2.670528 19 H 8.719350 5.169621 3.987937 3.806365 3.358871 20 H 8.565463 4.730106 3.792579 3.333866 2.048742 21 H 7.423800 3.278017 2.735026 2.152036 1.095011 22 H 8.842645 4.434642 3.450193 2.178118 1.106566 23 C 7.877331 3.669974 2.365874 1.550535 2.573810 24 H 7.740434 3.775853 2.678771 2.157086 3.490719 25 H 8.949219 4.658704 3.357480 2.220956 2.798812 26 H 7.343259 2.933698 2.200246 1.093362 2.156969 27 H 4.627155 1.084874 2.168612 2.989314 3.686139 28 H 5.850030 3.962683 3.457845 4.516854 5.197223 29 H 7.598850 4.324932 3.171817 3.433867 3.807804 16 17 18 19 20 16 N 0.000000 17 C 1.458645 0.000000 18 H 2.143069 1.104013 0.000000 19 H 2.095999 1.093812 1.760159 0.000000 20 H 1.018938 2.037205 2.473386 2.333087 0.000000 21 H 2.090939 3.342860 3.714323 4.169119 2.447233 22 H 2.175904 2.834145 2.646212 3.777435 2.413738 23 C 2.942720 2.415412 2.438664 3.402114 3.829113 24 H 3.974340 3.440166 3.458871 4.353458 4.895879 25 H 3.214924 2.552959 2.081834 3.518367 3.902748 26 H 3.384023 3.776286 3.883487 4.845932 4.166642 27 H 4.384026 5.170920 5.818903 5.962421 5.162686 28 H 4.498884 3.989312 4.881679 3.976248 5.315316 29 H 2.974347 1.918366 2.646217 1.966880 3.723786 21 22 23 24 25 21 H 0.000000 22 H 1.772848 0.000000 23 C 3.501148 2.883276 0.000000 24 H 4.291370 3.790520 1.094902 0.000000 25 H 3.826033 2.685047 1.092319 1.767598 0.000000 26 H 2.483267 2.452346 2.176173 2.408381 2.629439 27 H 3.258340 4.554077 4.256745 4.330841 5.141622 28 H 5.684060 6.102934 4.164535 4.293147 5.061586 29 H 4.625955 4.449706 2.684826 3.250575 3.241902 26 27 28 29 26 H 0.000000 27 H 2.937338 0.000000 28 H 5.411866 5.046757 0.000000 29 H 4.454977 5.293652 2.325099 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 2.078883 -1.398446 0.597308 2 6 0 0.635450 -0.742135 0.291859 3 6 0 -0.531805 -1.454700 0.139604 4 6 0 -1.770472 -0.732880 0.021853 5 6 0 -1.760052 0.722161 0.055105 6 7 0 -2.925646 1.440901 -0.062371 7 6 0 -4.041155 0.731363 -0.198427 8 6 0 -4.052049 -0.697559 -0.228873 9 7 0 -2.947591 -1.428907 -0.123151 10 1 0 -4.991071 -1.232549 -0.352620 11 1 0 -4.971843 1.285477 -0.298512 12 6 0 -0.515872 1.421749 0.240002 13 6 0 0.640114 0.692339 0.374240 14 6 0 2.060563 1.094957 0.672638 15 6 0 2.819346 1.330297 -0.647515 16 7 0 2.684656 0.129014 -1.481295 17 6 0 3.044983 -1.071202 -0.734778 18 1 0 4.053486 -1.010765 -0.289679 19 1 0 3.055495 -1.932642 -1.408749 20 1 0 3.287250 0.211512 -2.298797 21 1 0 2.347494 2.168980 -1.170024 22 1 0 3.863322 1.624931 -0.428899 23 6 0 2.575185 -0.146208 1.446480 24 1 0 2.125768 -0.133120 2.444811 25 1 0 3.660610 -0.158060 1.568432 26 1 0 2.161215 1.985160 1.299414 27 1 0 -0.547012 2.505116 0.287928 28 1 0 -0.564744 -2.538814 0.119969 29 1 0 1.741383 -2.260685 0.017476 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4156540 0.3485304 0.3150957 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 1050.7528836979 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= 3.67D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-13362/385243/Gau-17905.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 0.016058 0.000716 0.000809 Ang= 1.84 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. 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) = -667.345043107 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0101 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 -0.057931504 -0.093659542 0.075586047 2 6 -0.000011830 0.005204856 -0.007082482 3 6 -0.009567646 -0.002110314 0.011600419 4 6 -0.003087205 -0.001921468 0.003339742 5 6 0.005333141 -0.000055757 -0.000933738 6 7 0.009769621 0.000929117 -0.007424916 7 6 0.000905117 -0.000641383 -0.010986397 8 6 -0.009059610 -0.000201722 -0.006641427 9 7 -0.012115615 0.000264362 0.002693500 10 1 0.000567729 0.000418548 0.000417499 11 1 -0.000065495 0.000218845 0.000689506 12 6 0.009870468 -0.000496024 0.001046721 13 6 0.012752640 0.003272163 -0.000500764 14 6 -0.000120847 -0.003505972 -0.000003508 15 6 0.003783427 -0.000890621 0.001883877 16 7 -0.003534816 0.004604846 -0.005469610 17 6 -0.000485717 0.006245447 0.002320557 18 1 0.001274128 -0.002687858 -0.003545582 19 1 0.000325852 -0.003093117 0.003157238 20 1 0.000595177 -0.001087830 0.001618999 21 1 -0.001531989 -0.001129018 -0.000026347 22 1 0.002528224 0.000573508 -0.002020359 23 6 0.021794580 0.029802170 -0.020427856 24 1 0.000244777 0.001828522 -0.001166157 25 1 -0.001241527 0.001044733 -0.000931219 26 1 -0.000395261 0.001428886 0.001915528 27 1 -0.001175417 0.000354311 0.000241298 28 1 0.001397104 0.000302477 -0.000230861 29 1 0.029182493 0.054987835 -0.039119709 ------------------------------------------------------------------- Cartesian Forces: Max 0.093659542 RMS 0.017430630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037347098 RMS 0.006051402 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.38D-02 DEPred=-1.30D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.02D+00 DXNew= 5.0454D+00 1.2049D+01 Trust test= 1.06D+00 RLast= 4.02D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00879 0.01083 0.01407 0.01575 Eigenvalues --- 0.01775 0.02100 0.02286 0.02805 0.02833 Eigenvalues --- 0.02854 0.02869 0.02908 0.02923 0.03019 Eigenvalues --- 0.03118 0.03178 0.03449 0.03831 0.04254 Eigenvalues --- 0.04443 0.05082 0.05261 0.05744 0.05843 Eigenvalues --- 0.06437 0.07064 0.07119 0.07389 0.08456 Eigenvalues --- 0.08802 0.09214 0.09711 0.10335 0.11344 Eigenvalues --- 0.12058 0.15320 0.15934 0.15998 0.15999 Eigenvalues --- 0.16007 0.17481 0.20965 0.22368 0.23096 Eigenvalues --- 0.23488 0.23912 0.24184 0.24592 0.24764 Eigenvalues --- 0.25010 0.25792 0.28380 0.30137 0.31304 Eigenvalues --- 0.31539 0.31833 0.31948 0.32000 0.32031 Eigenvalues --- 0.32037 0.32175 0.33051 0.33252 0.33269 Eigenvalues --- 0.33297 0.34361 0.36643 0.42538 0.44286 Eigenvalues --- 0.45251 0.50651 0.51604 0.54589 0.56044 Eigenvalues --- 0.56627 0.66118 0.70381 0.73639 0.77237 Eigenvalues --- 0.79453 RFO step: Lambda=-4.25409075D-02 EMin= 2.71922924D-05 Quartic linear search produced a step of 0.88945. Iteration 1 RMS(Cart)= 0.05704352 RMS(Int)= 0.25992004 Iteration 2 RMS(Cart)= 0.00781724 RMS(Int)= 0.23832968 Iteration 3 RMS(Cart)= 0.00523600 RMS(Int)= 0.21438372 Iteration 4 RMS(Cart)= 0.00529374 RMS(Int)= 0.19115198 Iteration 5 RMS(Cart)= 0.00523312 RMS(Int)= 0.16859293 Iteration 6 RMS(Cart)= 0.00504596 RMS(Int)= 0.14665890 Iteration 7 RMS(Cart)= 0.00472890 RMS(Int)= 0.12529716 Iteration 8 RMS(Cart)= 0.00432076 RMS(Int)= 0.10447416 Iteration 9 RMS(Cart)= 0.00391500 RMS(Int)= 0.08425947 Iteration 10 RMS(Cart)= 0.00361093 RMS(Int)= 0.06504733 Iteration 11 RMS(Cart)= 0.00337692 RMS(Int)= 0.04805567 Iteration 12 RMS(Cart)= 0.00295148 RMS(Int)= 0.03588627 Iteration 13 RMS(Cart)= 0.00199289 RMS(Int)= 0.03117684 Iteration 14 RMS(Cart)= 0.00097632 RMS(Int)= 0.03019931 Iteration 15 RMS(Cart)= 0.00062502 RMS(Int)= 0.02972344 Iteration 16 RMS(Cart)= 0.00042293 RMS(Int)= 0.02945166 Iteration 17 RMS(Cart)= 0.00029769 RMS(Int)= 0.02928105 Iteration 18 RMS(Cart)= 0.00021794 RMS(Int)= 0.02916583 Iteration 19 RMS(Cart)= 0.00016665 RMS(Int)= 0.02908281 Iteration 20 RMS(Cart)= 0.00013334 RMS(Int)= 0.02901935 Iteration 21 RMS(Cart)= 0.00011128 RMS(Int)= 0.02896828 Iteration 22 RMS(Cart)= 0.00009620 RMS(Int)= 0.02892546 Iteration 23 RMS(Cart)= 0.00008548 RMS(Int)= 0.02888841 Iteration 24 RMS(Cart)= 0.00007755 RMS(Int)= 0.02885559 Iteration 25 RMS(Cart)= 0.00007145 RMS(Int)= 0.02882599 Iteration 26 RMS(Cart)= 0.00006660 RMS(Int)= 0.02879896 Iteration 27 RMS(Cart)= 0.00006263 RMS(Int)= 0.02877402 Iteration 28 RMS(Cart)= 0.00005930 RMS(Int)= 0.02875082 Iteration 29 RMS(Cart)= 0.00005645 RMS(Int)= 0.02872911 Iteration 30 RMS(Cart)= 0.00005397 RMS(Int)= 0.02870870 Iteration 31 RMS(Cart)= 0.00005177 RMS(Int)= 0.02868942 Iteration 32 RMS(Cart)= 0.00004981 RMS(Int)= 0.02867116 Iteration 33 RMS(Cart)= 0.00004804 RMS(Int)= 0.02865381 Iteration 34 RMS(Cart)= 0.00004643 RMS(Int)= 0.02863729 Iteration 35 RMS(Cart)= 0.00004495 RMS(Int)= 0.02862151 Iteration 36 RMS(Cart)= 0.00004358 RMS(Int)= 0.02860643 Iteration 37 RMS(Cart)= 0.00004231 RMS(Int)= 0.02859199 Iteration 38 RMS(Cart)= 0.00004112 RMS(Int)= 0.02857813 Iteration 39 RMS(Cart)= 0.00004001 RMS(Int)= 0.02856482 Iteration 40 RMS(Cart)= 0.00003896 RMS(Int)= 0.02855203 Iteration 41 RMS(Cart)= 0.00003798 RMS(Int)= 0.02853971 Iteration 42 RMS(Cart)= 0.00003704 RMS(Int)= 0.02852784 Iteration 43 RMS(Cart)= 0.00003616 RMS(Int)= 0.02851640 Iteration 44 RMS(Cart)= 0.00003532 RMS(Int)= 0.02850535 Iteration 45 RMS(Cart)= 0.00003451 RMS(Int)= 0.02849469 Iteration 46 RMS(Cart)= 0.00003375 RMS(Int)= 0.02848437 Iteration 47 RMS(Cart)= 0.00003301 RMS(Int)= 0.02847440 Iteration 48 RMS(Cart)= 0.00003231 RMS(Int)= 0.02846475 Iteration 49 RMS(Cart)= 0.00003164 RMS(Int)= 0.02845540 Iteration 50 RMS(Cart)= 0.00003099 RMS(Int)= 0.02844634 Iteration 51 RMS(Cart)= 0.00003037 RMS(Int)= 0.02843756 Iteration 52 RMS(Cart)= 0.00002977 RMS(Int)= 0.02842904 Iteration 53 RMS(Cart)= 0.00002919 RMS(Int)= 0.02842078 Iteration 54 RMS(Cart)= 0.00002864 RMS(Int)= 0.02841276 Iteration 55 RMS(Cart)= 0.00002810 RMS(Int)= 0.02840496 Iteration 56 RMS(Cart)= 0.00002758 RMS(Int)= 0.02839739 Iteration 57 RMS(Cart)= 0.00002708 RMS(Int)= 0.02839003 Iteration 58 RMS(Cart)= 0.00002660 RMS(Int)= 0.02838287 Iteration 59 RMS(Cart)= 0.00002612 RMS(Int)= 0.02837591 Iteration 60 RMS(Cart)= 0.00002567 RMS(Int)= 0.02836913 Iteration 61 RMS(Cart)= 0.00002523 RMS(Int)= 0.02836254 Iteration 62 RMS(Cart)= 0.00002480 RMS(Int)= 0.02835611 Iteration 63 RMS(Cart)= 0.00002438 RMS(Int)= 0.02834986 Iteration 64 RMS(Cart)= 0.00002398 RMS(Int)= 0.02834376 Iteration 65 RMS(Cart)= 0.00002359 RMS(Int)= 0.02833782 Iteration 66 RMS(Cart)= 0.00002321 RMS(Int)= 0.02833202 Iteration 67 RMS(Cart)= 0.00002283 RMS(Int)= 0.02832638 Iteration 68 RMS(Cart)= 0.00002247 RMS(Int)= 0.02832086 Iteration 69 RMS(Cart)= 0.00002212 RMS(Int)= 0.02831549 Iteration 70 RMS(Cart)= 0.00002178 RMS(Int)= 0.02831024 Iteration 71 RMS(Cart)= 0.00002145 RMS(Int)= 0.02830511 Iteration 72 RMS(Cart)= 0.00002112 RMS(Int)= 0.02830011 Iteration 73 RMS(Cart)= 0.00002081 RMS(Int)= 0.02829522 Iteration 74 RMS(Cart)= 0.00002050 RMS(Int)= 0.02829045 Iteration 75 RMS(Cart)= 0.00002020 RMS(Int)= 0.02828579 Iteration 76 RMS(Cart)= 0.00001990 RMS(Int)= 0.02828123 Iteration 77 RMS(Cart)= 0.00001962 RMS(Int)= 0.02827677 Iteration 78 RMS(Cart)= 0.00001934 RMS(Int)= 0.02827241 Iteration 79 RMS(Cart)= 0.00001906 RMS(Int)= 0.02826815 Iteration 80 RMS(Cart)= 0.00001880 RMS(Int)= 0.02826398 Iteration 81 RMS(Cart)= 0.00001853 RMS(Int)= 0.02825990 Iteration 82 RMS(Cart)= 0.00001828 RMS(Int)= 0.02825591 Iteration 83 RMS(Cart)= 0.00001803 RMS(Int)= 0.02825200 Iteration 84 RMS(Cart)= 0.00001779 RMS(Int)= 0.02824818 Iteration 85 RMS(Cart)= 0.00001755 RMS(Int)= 0.02824443 Iteration 86 RMS(Cart)= 0.00001732 RMS(Int)= 0.02824076 Iteration 87 RMS(Cart)= 0.00001709 RMS(Int)= 0.02823717 Iteration 88 RMS(Cart)= 0.00001686 RMS(Int)= 0.02823365 Iteration 89 RMS(Cart)= 0.00001665 RMS(Int)= 0.02823021 Iteration 90 RMS(Cart)= 0.00001643 RMS(Int)= 0.02822683 Iteration 91 RMS(Cart)= 0.00001622 RMS(Int)= 0.02822352 Iteration 92 RMS(Cart)= 0.00001602 RMS(Int)= 0.02822027 Iteration 93 RMS(Cart)= 0.00001582 RMS(Int)= 0.02821709 Iteration 94 RMS(Cart)= 0.00001562 RMS(Int)= 0.02821397 Iteration 95 RMS(Cart)= 0.00001543 RMS(Int)= 0.02821091 Iteration 96 RMS(Cart)= 0.00001524 RMS(Int)= 0.02820791 Iteration 97 RMS(Cart)= 0.00001505 RMS(Int)= 0.02820497 Iteration 98 RMS(Cart)= 0.00001487 RMS(Int)= 0.02820208 Iteration 99 RMS(Cart)= 0.00001469 RMS(Int)= 0.02819925 Iteration100 RMS(Cart)= 0.00001451 RMS(Int)= 0.02819646 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 2.68D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.05479446 RMS(Int)= 0.25978956 Iteration 2 RMS(Cart)= 0.00645443 RMS(Int)= 0.23732716 Iteration 3 RMS(Cart)= 0.00480403 RMS(Int)= 0.21316037 Iteration 4 RMS(Cart)= 0.00486814 RMS(Int)= 0.18959194 Iteration 5 RMS(Cart)= 0.00481795 RMS(Int)= 0.16659325 Iteration 6 RMS(Cart)= 0.00464255 RMS(Int)= 0.14413171 Iteration 7 RMS(Cart)= 0.00433907 RMS(Int)= 0.12217613 Iteration 8 RMS(Cart)= 0.00395127 RMS(Int)= 0.10072892 Iteration 9 RMS(Cart)= 0.00357474 RMS(Int)= 0.07992722 Iteration 10 RMS(Cart)= 0.00329635 RMS(Int)= 0.06030475 Iteration 11 RMS(Cart)= 0.00304751 RMS(Int)= 0.04336097 Iteration 12 RMS(Cart)= 0.00255624 RMS(Int)= 0.03198099 Iteration 13 RMS(Cart)= 0.00154679 RMS(Int)= 0.02856578 Iteration 14 RMS(Cart)= 0.00082922 RMS(Int)= 0.02759387 Iteration 15 RMS(Cart)= 0.00053029 RMS(Int)= 0.02711774 Iteration 16 RMS(Cart)= 0.00035877 RMS(Int)= 0.02684476 Iteration 17 RMS(Cart)= 0.00025311 RMS(Int)= 0.02667254 Iteration 18 RMS(Cart)= 0.00018636 RMS(Int)= 0.02655537 Iteration 19 RMS(Cart)= 0.00014375 RMS(Int)= 0.02647011 Iteration 20 RMS(Cart)= 0.00011617 RMS(Int)= 0.02640425 Iteration 21 RMS(Cart)= 0.00009790 RMS(Int)= 0.02635074 Iteration 22 RMS(Cart)= 0.00008532 RMS(Int)= 0.02630552 Iteration 23 RMS(Cart)= 0.00007629 RMS(Int)= 0.02626616 Iteration 24 RMS(Cart)= 0.00006954 RMS(Int)= 0.02623115 Iteration 25 RMS(Cart)= 0.00006429 RMS(Int)= 0.02619949 Iteration 26 RMS(Cart)= 0.00006009 RMS(Int)= 0.02617051 Iteration 27 RMS(Cart)= 0.00005661 RMS(Int)= 0.02614374 Iteration 28 RMS(Cart)= 0.00005368 RMS(Int)= 0.02611882 Iteration 29 RMS(Cart)= 0.00005115 RMS(Int)= 0.02609550 Iteration 30 RMS(Cart)= 0.00004894 RMS(Int)= 0.02607357 Iteration 31 RMS(Cart)= 0.00004698 RMS(Int)= 0.02605286 Iteration 32 RMS(Cart)= 0.00004522 RMS(Int)= 0.02603325 Iteration 33 RMS(Cart)= 0.00004362 RMS(Int)= 0.02601462 Iteration 34 RMS(Cart)= 0.00004216 RMS(Int)= 0.02599688 Iteration 35 RMS(Cart)= 0.00004082 RMS(Int)= 0.02597996 Iteration 36 RMS(Cart)= 0.00003958 RMS(Int)= 0.02596379 Iteration 37 RMS(Cart)= 0.00003842 RMS(Int)= 0.02594832 Iteration 38 RMS(Cart)= 0.00003735 RMS(Int)= 0.02593348 Iteration 39 RMS(Cart)= 0.00003633 RMS(Int)= 0.02591924 Iteration 40 RMS(Cart)= 0.00003538 RMS(Int)= 0.02590556 Iteration 41 RMS(Cart)= 0.00003448 RMS(Int)= 0.02589240 Iteration 42 RMS(Cart)= 0.00003363 RMS(Int)= 0.02587973 Iteration 43 RMS(Cart)= 0.00003282 RMS(Int)= 0.02586752 Iteration 44 RMS(Cart)= 0.00003205 RMS(Int)= 0.02585574 Iteration 45 RMS(Cart)= 0.00003131 RMS(Int)= 0.02584438 Iteration 46 RMS(Cart)= 0.00003061 RMS(Int)= 0.02583340 Iteration 47 RMS(Cart)= 0.00002994 RMS(Int)= 0.02582278 Iteration 48 RMS(Cart)= 0.00002930 RMS(Int)= 0.02581252 Iteration 49 RMS(Cart)= 0.00002868 RMS(Int)= 0.02580259 Iteration 50 RMS(Cart)= 0.00002809 RMS(Int)= 0.02579297 Iteration 51 RMS(Cart)= 0.00002752 RMS(Int)= 0.02578365 Iteration 52 RMS(Cart)= 0.00002697 RMS(Int)= 0.02577462 Iteration 53 RMS(Cart)= 0.00002644 RMS(Int)= 0.02576586 Iteration 54 RMS(Cart)= 0.00002594 RMS(Int)= 0.02575736 Iteration 55 RMS(Cart)= 0.00002544 RMS(Int)= 0.02574912 Iteration 56 RMS(Cart)= 0.00002497 RMS(Int)= 0.02574111 Iteration 57 RMS(Cart)= 0.00002451 RMS(Int)= 0.02573333 Iteration 58 RMS(Cart)= 0.00002406 RMS(Int)= 0.02572576 Iteration 59 RMS(Cart)= 0.00002363 RMS(Int)= 0.02571841 Iteration 60 RMS(Cart)= 0.00002322 RMS(Int)= 0.02571126 Iteration 61 RMS(Cart)= 0.00002281 RMS(Int)= 0.02570431 Iteration 62 RMS(Cart)= 0.00002242 RMS(Int)= 0.02569754 Iteration 63 RMS(Cart)= 0.00002204 RMS(Int)= 0.02569095 Iteration 64 RMS(Cart)= 0.00002167 RMS(Int)= 0.02568453 Iteration 65 RMS(Cart)= 0.00002131 RMS(Int)= 0.02567828 Iteration 66 RMS(Cart)= 0.00002096 RMS(Int)= 0.02567219 Iteration 67 RMS(Cart)= 0.00002063 RMS(Int)= 0.02566625 Iteration 68 RMS(Cart)= 0.00002030 RMS(Int)= 0.02566047 Iteration 69 RMS(Cart)= 0.00001997 RMS(Int)= 0.02565482 Iteration 70 RMS(Cart)= 0.00001966 RMS(Int)= 0.02564932 Iteration 71 RMS(Cart)= 0.00001936 RMS(Int)= 0.02564394 Iteration 72 RMS(Cart)= 0.00001906 RMS(Int)= 0.02563870 Iteration 73 RMS(Cart)= 0.00001877 RMS(Int)= 0.02563358 Iteration 74 RMS(Cart)= 0.00001849 RMS(Int)= 0.02562858 Iteration 75 RMS(Cart)= 0.00001822 RMS(Int)= 0.02562370 Iteration 76 RMS(Cart)= 0.00001795 RMS(Int)= 0.02561893 Iteration 77 RMS(Cart)= 0.00001769 RMS(Int)= 0.02561427 Iteration 78 RMS(Cart)= 0.00001743 RMS(Int)= 0.02560972 Iteration 79 RMS(Cart)= 0.00001718 RMS(Int)= 0.02560527 Iteration 80 RMS(Cart)= 0.00001694 RMS(Int)= 0.02560091 Iteration 81 RMS(Cart)= 0.00001670 RMS(Int)= 0.02559666 Iteration 82 RMS(Cart)= 0.00001647 RMS(Int)= 0.02559249 Iteration 83 RMS(Cart)= 0.00001624 RMS(Int)= 0.02558842 Iteration 84 RMS(Cart)= 0.00001602 RMS(Int)= 0.02558443 Iteration 85 RMS(Cart)= 0.00001580 RMS(Int)= 0.02558053 Iteration 86 RMS(Cart)= 0.00001559 RMS(Int)= 0.02557672 Iteration 87 RMS(Cart)= 0.00001538 RMS(Int)= 0.02557298 Iteration 88 RMS(Cart)= 0.00001518 RMS(Int)= 0.02556932 Iteration 89 RMS(Cart)= 0.00001498 RMS(Int)= 0.02556573 Iteration 90 RMS(Cart)= 0.00001479 RMS(Int)= 0.02556222 Iteration 91 RMS(Cart)= 0.00001460 RMS(Int)= 0.02555878 Iteration 92 RMS(Cart)= 0.00001441 RMS(Int)= 0.02555541 Iteration 93 RMS(Cart)= 0.00001423 RMS(Int)= 0.02555211 Iteration 94 RMS(Cart)= 0.00001405 RMS(Int)= 0.02554887 Iteration 95 RMS(Cart)= 0.00001387 RMS(Int)= 0.02554570 Iteration 96 RMS(Cart)= 0.00001370 RMS(Int)= 0.02554259 Iteration 97 RMS(Cart)= 0.00001353 RMS(Int)= 0.02553953 Iteration 98 RMS(Cart)= 0.00001337 RMS(Int)= 0.02553654 Iteration 99 RMS(Cart)= 0.00001320 RMS(Int)= 0.02553361 Iteration100 RMS(Cart)= 0.00001304 RMS(Int)= 0.02553073 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 2.54D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.05258844 RMS(Int)= 0.25966635 Iteration 2 RMS(Cart)= 0.00529768 RMS(Int)= 0.23612209 Iteration 3 RMS(Cart)= 0.00435846 RMS(Int)= 0.21175128 Iteration 4 RMS(Cart)= 0.00442069 RMS(Int)= 0.18787039 Iteration 5 RMS(Cart)= 0.00437830 RMS(Int)= 0.16446219 Iteration 6 RMS(Cart)= 0.00421280 RMS(Int)= 0.14150853 Iteration 7 RMS(Cart)= 0.00392465 RMS(Int)= 0.11900056 Iteration 8 RMS(Cart)= 0.00356214 RMS(Int)= 0.09697967 Iteration 9 RMS(Cart)= 0.00321996 RMS(Int)= 0.07565652 Iteration 10 RMS(Cart)= 0.00296644 RMS(Int)= 0.05571292 Iteration 11 RMS(Cart)= 0.00270127 RMS(Int)= 0.03892790 Iteration 12 RMS(Cart)= 0.00216472 RMS(Int)= 0.02836289 Iteration 13 RMS(Cart)= 0.00116648 RMS(Int)= 0.02589815 Iteration 14 RMS(Cart)= 0.00067582 RMS(Int)= 0.02499906 Iteration 15 RMS(Cart)= 0.00043947 RMS(Int)= 0.02453822 Iteration 16 RMS(Cart)= 0.00030094 RMS(Int)= 0.02426730 Iteration 17 RMS(Cart)= 0.00021491 RMS(Int)= 0.02409305 Iteration 18 RMS(Cart)= 0.00016036 RMS(Int)= 0.02397244 Iteration 19 RMS(Cart)= 0.00012536 RMS(Int)= 0.02388330 Iteration 20 RMS(Cart)= 0.00010258 RMS(Int)= 0.02381351 Iteration 21 RMS(Cart)= 0.00008729 RMS(Int)= 0.02375623 Iteration 22 RMS(Cart)= 0.00007663 RMS(Int)= 0.02370747 Iteration 23 RMS(Cart)= 0.00006888 RMS(Int)= 0.02366483 Iteration 24 RMS(Cart)= 0.00006301 RMS(Int)= 0.02362677 Iteration 25 RMS(Cart)= 0.00005840 RMS(Int)= 0.02359228 Iteration 26 RMS(Cart)= 0.00005467 RMS(Int)= 0.02356068 Iteration 27 RMS(Cart)= 0.00005157 RMS(Int)= 0.02353146 Iteration 28 RMS(Cart)= 0.00004894 RMS(Int)= 0.02350426 Iteration 29 RMS(Cart)= 0.00004666 RMS(Int)= 0.02347880 Iteration 30 RMS(Cart)= 0.00004465 RMS(Int)= 0.02345486 Iteration 31 RMS(Cart)= 0.00004287 RMS(Int)= 0.02343227 Iteration 32 RMS(Cart)= 0.00004127 RMS(Int)= 0.02341087 Iteration 33 RMS(Cart)= 0.00003981 RMS(Int)= 0.02339057 Iteration 34 RMS(Cart)= 0.00003847 RMS(Int)= 0.02337124 Iteration 35 RMS(Cart)= 0.00003725 RMS(Int)= 0.02335282 Iteration 36 RMS(Cart)= 0.00003611 RMS(Int)= 0.02333523 Iteration 37 RMS(Cart)= 0.00003505 RMS(Int)= 0.02331840 Iteration 38 RMS(Cart)= 0.00003406 RMS(Int)= 0.02330227 Iteration 39 RMS(Cart)= 0.00003312 RMS(Int)= 0.02328681 Iteration 40 RMS(Cart)= 0.00003225 RMS(Int)= 0.02327196 Iteration 41 RMS(Cart)= 0.00003142 RMS(Int)= 0.02325769 Iteration 42 RMS(Cart)= 0.00003063 RMS(Int)= 0.02324395 Iteration 43 RMS(Cart)= 0.00002989 RMS(Int)= 0.02323073 Iteration 44 RMS(Cart)= 0.00002918 RMS(Int)= 0.02321798 Iteration 45 RMS(Cart)= 0.00002850 RMS(Int)= 0.02320568 Iteration 46 RMS(Cart)= 0.00002786 RMS(Int)= 0.02319382 Iteration 47 RMS(Cart)= 0.00002724 RMS(Int)= 0.02318235 Iteration 48 RMS(Cart)= 0.00002665 RMS(Int)= 0.02317127 Iteration 49 RMS(Cart)= 0.00002608 RMS(Int)= 0.02316055 Iteration 50 RMS(Cart)= 0.00002554 RMS(Int)= 0.02315018 Iteration 51 RMS(Cart)= 0.00002501 RMS(Int)= 0.02314014 Iteration 52 RMS(Cart)= 0.00002451 RMS(Int)= 0.02313041 Iteration 53 RMS(Cart)= 0.00002402 RMS(Int)= 0.02312098 Iteration 54 RMS(Cart)= 0.00002356 RMS(Int)= 0.02311184 Iteration 55 RMS(Cart)= 0.00002310 RMS(Int)= 0.02310297 Iteration 56 RMS(Cart)= 0.00002267 RMS(Int)= 0.02309437 Iteration 57 RMS(Cart)= 0.00002224 RMS(Int)= 0.02308601 Iteration 58 RMS(Cart)= 0.00002184 RMS(Int)= 0.02307790 Iteration 59 RMS(Cart)= 0.00002144 RMS(Int)= 0.02307001 Iteration 60 RMS(Cart)= 0.00002106 RMS(Int)= 0.02306234 Iteration 61 RMS(Cart)= 0.00002069 RMS(Int)= 0.02305489 Iteration 62 RMS(Cart)= 0.00002033 RMS(Int)= 0.02304764 Iteration 63 RMS(Cart)= 0.00001998 RMS(Int)= 0.02304059 Iteration 64 RMS(Cart)= 0.00001964 RMS(Int)= 0.02303372 Iteration 65 RMS(Cart)= 0.00001931 RMS(Int)= 0.02302704 Iteration 66 RMS(Cart)= 0.00001899 RMS(Int)= 0.02302053 Iteration 67 RMS(Cart)= 0.00001868 RMS(Int)= 0.02301418 Iteration 68 RMS(Cart)= 0.00001838 RMS(Int)= 0.02300800 Iteration 69 RMS(Cart)= 0.00001808 RMS(Int)= 0.02300198 Iteration 70 RMS(Cart)= 0.00001779 RMS(Int)= 0.02299610 Iteration 71 RMS(Cart)= 0.00001752 RMS(Int)= 0.02299037 Iteration 72 RMS(Cart)= 0.00001724 RMS(Int)= 0.02298478 Iteration 73 RMS(Cart)= 0.00001698 RMS(Int)= 0.02297933 Iteration 74 RMS(Cart)= 0.00001672 RMS(Int)= 0.02297401 Iteration 75 RMS(Cart)= 0.00001647 RMS(Int)= 0.02296881 Iteration 76 RMS(Cart)= 0.00001623 RMS(Int)= 0.02296374 Iteration 77 RMS(Cart)= 0.00001599 RMS(Int)= 0.02295878 Iteration 78 RMS(Cart)= 0.00001575 RMS(Int)= 0.02295394 Iteration 79 RMS(Cart)= 0.00001553 RMS(Int)= 0.02294921 Iteration 80 RMS(Cart)= 0.00001530 RMS(Int)= 0.02294459 Iteration 81 RMS(Cart)= 0.00001509 RMS(Int)= 0.02294007 Iteration 82 RMS(Cart)= 0.00001487 RMS(Int)= 0.02293565 Iteration 83 RMS(Cart)= 0.00001467 RMS(Int)= 0.02293133 Iteration 84 RMS(Cart)= 0.00001446 RMS(Int)= 0.02292710 Iteration 85 RMS(Cart)= 0.00001426 RMS(Int)= 0.02292296 Iteration 86 RMS(Cart)= 0.00001407 RMS(Int)= 0.02291892 Iteration 87 RMS(Cart)= 0.00001388 RMS(Int)= 0.02291496 Iteration 88 RMS(Cart)= 0.00001370 RMS(Int)= 0.02291108 Iteration 89 RMS(Cart)= 0.00001351 RMS(Int)= 0.02290729 Iteration 90 RMS(Cart)= 0.00001334 RMS(Int)= 0.02290357 Iteration 91 RMS(Cart)= 0.00001316 RMS(Int)= 0.02289994 Iteration 92 RMS(Cart)= 0.00001299 RMS(Int)= 0.02289637 Iteration 93 RMS(Cart)= 0.00001283 RMS(Int)= 0.02289288 Iteration 94 RMS(Cart)= 0.00001266 RMS(Int)= 0.02288946 Iteration 95 RMS(Cart)= 0.00001250 RMS(Int)= 0.02288611 Iteration 96 RMS(Cart)= 0.00001235 RMS(Int)= 0.02288282 Iteration 97 RMS(Cart)= 0.00001219 RMS(Int)= 0.02287960 Iteration 98 RMS(Cart)= 0.00001204 RMS(Int)= 0.02287644 Iteration 99 RMS(Cart)= 0.00001189 RMS(Int)= 0.02287335 Iteration100 RMS(Cart)= 0.00001175 RMS(Int)= 0.02287031 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 2.41D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.05026186 RMS(Int)= 0.25952955 Iteration 2 RMS(Cart)= 0.00448825 RMS(Int)= 0.23513374 Iteration 3 RMS(Cart)= 0.00389352 RMS(Int)= 0.21056842 Iteration 4 RMS(Cart)= 0.00395303 RMS(Int)= 0.18639357 Iteration 5 RMS(Cart)= 0.00391636 RMS(Int)= 0.16260188 Iteration 6 RMS(Cart)= 0.00376274 RMS(Int)= 0.13918890 Iteration 7 RMS(Cart)= 0.00349528 RMS(Int)= 0.11616838 Iteration 8 RMS(Cart)= 0.00316346 RMS(Int)= 0.09362128 Iteration 9 RMS(Cart)= 0.00285808 RMS(Int)= 0.07183087 Iteration 10 RMS(Cart)= 0.00262762 RMS(Int)= 0.05161721 Iteration 11 RMS(Cart)= 0.00235173 RMS(Int)= 0.03499561 Iteration 12 RMS(Cart)= 0.00180231 RMS(Int)= 0.02508816 Iteration 13 RMS(Cart)= 0.00086929 RMS(Int)= 0.02323410 Iteration 14 RMS(Cart)= 0.00053524 RMS(Int)= 0.02242657 Iteration 15 RMS(Cart)= 0.00035690 RMS(Int)= 0.02198716 Iteration 16 RMS(Cart)= 0.00024915 RMS(Int)= 0.02171931 Iteration 17 RMS(Cart)= 0.00018119 RMS(Int)= 0.02154226 Iteration 18 RMS(Cart)= 0.00013757 RMS(Int)= 0.02141691 Iteration 19 RMS(Cart)= 0.00010931 RMS(Int)= 0.02132250 Iteration 20 RMS(Cart)= 0.00009060 RMS(Int)= 0.02124750 Iteration 21 RMS(Cart)= 0.00007784 RMS(Int)= 0.02118531 Iteration 22 RMS(Cart)= 0.00006879 RMS(Int)= 0.02113201 Iteration 23 RMS(Cart)= 0.00006211 RMS(Int)= 0.02108518 Iteration 24 RMS(Cart)= 0.00005699 RMS(Int)= 0.02104326 Iteration 25 RMS(Cart)= 0.00005293 RMS(Int)= 0.02100522 Iteration 26 RMS(Cart)= 0.00004961 RMS(Int)= 0.02097032 Iteration 27 RMS(Cart)= 0.00004684 RMS(Int)= 0.02093803 Iteration 28 RMS(Cart)= 0.00004447 RMS(Int)= 0.02090798 Iteration 29 RMS(Cart)= 0.00004240 RMS(Int)= 0.02087984 Iteration 30 RMS(Cart)= 0.00004059 RMS(Int)= 0.02085340 Iteration 31 RMS(Cart)= 0.00003896 RMS(Int)= 0.02082844 Iteration 32 RMS(Cart)= 0.00003750 RMS(Int)= 0.02080483 Iteration 33 RMS(Cart)= 0.00003617 RMS(Int)= 0.02078242 Iteration 34 RMS(Cart)= 0.00003495 RMS(Int)= 0.02076111 Iteration 35 RMS(Cart)= 0.00003383 RMS(Int)= 0.02074081 Iteration 36 RMS(Cart)= 0.00003279 RMS(Int)= 0.02072143 Iteration 37 RMS(Cart)= 0.00003181 RMS(Int)= 0.02070290 Iteration 38 RMS(Cart)= 0.00003090 RMS(Int)= 0.02068516 Iteration 39 RMS(Cart)= 0.00003005 RMS(Int)= 0.02066816 Iteration 40 RMS(Cart)= 0.00002925 RMS(Int)= 0.02065184 Iteration 41 RMS(Cart)= 0.00002849 RMS(Int)= 0.02063617 Iteration 42 RMS(Cart)= 0.00002777 RMS(Int)= 0.02062109 Iteration 43 RMS(Cart)= 0.00002708 RMS(Int)= 0.02060658 Iteration 44 RMS(Cart)= 0.00002643 RMS(Int)= 0.02059261 Iteration 45 RMS(Cart)= 0.00002581 RMS(Int)= 0.02057913 Iteration 46 RMS(Cart)= 0.00002522 RMS(Int)= 0.02056614 Iteration 47 RMS(Cart)= 0.00002466 RMS(Int)= 0.02055359 Iteration 48 RMS(Cart)= 0.00002411 RMS(Int)= 0.02054146 Iteration 49 RMS(Cart)= 0.00002359 RMS(Int)= 0.02052975 Iteration 50 RMS(Cart)= 0.00002310 RMS(Int)= 0.02051841 Iteration 51 RMS(Cart)= 0.00002262 RMS(Int)= 0.02050745 Iteration 52 RMS(Cart)= 0.00002215 RMS(Int)= 0.02049683 Iteration 53 RMS(Cart)= 0.00002171 RMS(Int)= 0.02048654 Iteration 54 RMS(Cart)= 0.00002128 RMS(Int)= 0.02047657 Iteration 55 RMS(Cart)= 0.00002087 RMS(Int)= 0.02046691 Iteration 56 RMS(Cart)= 0.00002047 RMS(Int)= 0.02045753 Iteration 57 RMS(Cart)= 0.00002008 RMS(Int)= 0.02044843 Iteration 58 RMS(Cart)= 0.00001971 RMS(Int)= 0.02043960 Iteration 59 RMS(Cart)= 0.00001935 RMS(Int)= 0.02043102 Iteration 60 RMS(Cart)= 0.00001900 RMS(Int)= 0.02042268 Iteration 61 RMS(Cart)= 0.00001866 RMS(Int)= 0.02041458 Iteration 62 RMS(Cart)= 0.00001833 RMS(Int)= 0.02040671 Iteration 63 RMS(Cart)= 0.00001801 RMS(Int)= 0.02039905 Iteration 64 RMS(Cart)= 0.00001770 RMS(Int)= 0.02039159 Iteration 65 RMS(Cart)= 0.00001740 RMS(Int)= 0.02038434 Iteration 66 RMS(Cart)= 0.00001711 RMS(Int)= 0.02037728 Iteration 67 RMS(Cart)= 0.00001682 RMS(Int)= 0.02037040 Iteration 68 RMS(Cart)= 0.00001655 RMS(Int)= 0.02036371 Iteration 69 RMS(Cart)= 0.00001628 RMS(Int)= 0.02035718 Iteration 70 RMS(Cart)= 0.00001602 RMS(Int)= 0.02035082 Iteration 71 RMS(Cart)= 0.00001577 RMS(Int)= 0.02034462 Iteration 72 RMS(Cart)= 0.00001552 RMS(Int)= 0.02033857 Iteration 73 RMS(Cart)= 0.00001528 RMS(Int)= 0.02033267 Iteration 74 RMS(Cart)= 0.00001504 RMS(Int)= 0.02032692 Iteration 75 RMS(Cart)= 0.00001481 RMS(Int)= 0.02032130 Iteration 76 RMS(Cart)= 0.00001459 RMS(Int)= 0.02031582 Iteration 77 RMS(Cart)= 0.00001437 RMS(Int)= 0.02031047 Iteration 78 RMS(Cart)= 0.00001416 RMS(Int)= 0.02030524 Iteration 79 RMS(Cart)= 0.00001395 RMS(Int)= 0.02030014 Iteration 80 RMS(Cart)= 0.00001375 RMS(Int)= 0.02029515 Iteration 81 RMS(Cart)= 0.00001355 RMS(Int)= 0.02029028 Iteration 82 RMS(Cart)= 0.00001336 RMS(Int)= 0.02028551 Iteration 83 RMS(Cart)= 0.00001317 RMS(Int)= 0.02028086 Iteration 84 RMS(Cart)= 0.00001299 RMS(Int)= 0.02027630 Iteration 85 RMS(Cart)= 0.00001281 RMS(Int)= 0.02027185 Iteration 86 RMS(Cart)= 0.00001263 RMS(Int)= 0.02026750 Iteration 87 RMS(Cart)= 0.00001246 RMS(Int)= 0.02026323 Iteration 88 RMS(Cart)= 0.00001229 RMS(Int)= 0.02025906 Iteration 89 RMS(Cart)= 0.00001213 RMS(Int)= 0.02025498 Iteration 90 RMS(Cart)= 0.00001197 RMS(Int)= 0.02025099 Iteration 91 RMS(Cart)= 0.00001181 RMS(Int)= 0.02024708 Iteration 92 RMS(Cart)= 0.00001166 RMS(Int)= 0.02024325 Iteration 93 RMS(Cart)= 0.00001150 RMS(Int)= 0.02023950 Iteration 94 RMS(Cart)= 0.00001136 RMS(Int)= 0.02023582 Iteration 95 RMS(Cart)= 0.00001121 RMS(Int)= 0.02023223 Iteration 96 RMS(Cart)= 0.00001107 RMS(Int)= 0.02022870 Iteration 97 RMS(Cart)= 0.00001093 RMS(Int)= 0.02022524 Iteration 98 RMS(Cart)= 0.00001079 RMS(Int)= 0.02022186 Iteration 99 RMS(Cart)= 0.00001066 RMS(Int)= 0.02021854 Iteration100 RMS(Cart)= 0.00001053 RMS(Int)= 0.02021528 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 2.27D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.04782961 RMS(Int)= 0.25935926 Iteration 2 RMS(Cart)= 0.00384587 RMS(Int)= 0.23440375 Iteration 3 RMS(Cart)= 0.00340948 RMS(Int)= 0.20965782 Iteration 4 RMS(Cart)= 0.00346636 RMS(Int)= 0.18521280 Iteration 5 RMS(Cart)= 0.00343489 RMS(Int)= 0.16106976 Iteration 6 RMS(Cart)= 0.00329545 RMS(Int)= 0.13723706 Iteration 7 RMS(Cart)= 0.00305346 RMS(Int)= 0.11375031 Iteration 8 RMS(Cart)= 0.00275726 RMS(Int)= 0.09072865 Iteration 9 RMS(Cart)= 0.00249037 RMS(Int)= 0.06852250 Iteration 10 RMS(Cart)= 0.00228286 RMS(Int)= 0.04807036 Iteration 11 RMS(Cart)= 0.00200714 RMS(Int)= 0.03156222 Iteration 12 RMS(Cart)= 0.00147726 RMS(Int)= 0.02209722 Iteration 13 RMS(Cart)= 0.00064412 RMS(Int)= 0.02062089 Iteration 14 RMS(Cart)= 0.00041549 RMS(Int)= 0.01989206 Iteration 15 RMS(Cart)= 0.00028440 RMS(Int)= 0.01947169 Iteration 16 RMS(Cart)= 0.00020287 RMS(Int)= 0.01920539 Iteration 17 RMS(Cart)= 0.00015050 RMS(Int)= 0.01902409 Iteration 18 RMS(Cart)= 0.00011648 RMS(Int)= 0.01889252 Iteration 19 RMS(Cart)= 0.00009405 RMS(Int)= 0.01879148 Iteration 20 RMS(Cart)= 0.00007893 RMS(Int)= 0.01871006 Iteration 21 RMS(Cart)= 0.00006843 RMS(Int)= 0.01864187 Iteration 22 RMS(Cart)= 0.00006085 RMS(Int)= 0.01858303 Iteration 23 RMS(Cart)= 0.00005517 RMS(Int)= 0.01853110 Iteration 24 RMS(Cart)= 0.00005076 RMS(Int)= 0.01848448 Iteration 25 RMS(Cart)= 0.00004723 RMS(Int)= 0.01844209 Iteration 26 RMS(Cart)= 0.00004432 RMS(Int)= 0.01840317 Iteration 27 RMS(Cart)= 0.00004187 RMS(Int)= 0.01836714 Iteration 28 RMS(Cart)= 0.00003977 RMS(Int)= 0.01833358 Iteration 29 RMS(Cart)= 0.00003793 RMS(Int)= 0.01830217 Iteration 30 RMS(Cart)= 0.00003631 RMS(Int)= 0.01827265 Iteration 31 RMS(Cart)= 0.00003485 RMS(Int)= 0.01824480 Iteration 32 RMS(Cart)= 0.00003354 RMS(Int)= 0.01821845 Iteration 33 RMS(Cart)= 0.00003235 RMS(Int)= 0.01819345 Iteration 34 RMS(Cart)= 0.00003125 RMS(Int)= 0.01816969 Iteration 35 RMS(Cart)= 0.00003024 RMS(Int)= 0.01814706 Iteration 36 RMS(Cart)= 0.00002930 RMS(Int)= 0.01812547 Iteration 37 RMS(Cart)= 0.00002842 RMS(Int)= 0.01810483 Iteration 38 RMS(Cart)= 0.00002760 RMS(Int)= 0.01808509 Iteration 39 RMS(Cart)= 0.00002683 RMS(Int)= 0.01806617 Iteration 40 RMS(Cart)= 0.00002611 RMS(Int)= 0.01804802 Iteration 41 RMS(Cart)= 0.00002542 RMS(Int)= 0.01803059 Iteration 42 RMS(Cart)= 0.00002477 RMS(Int)= 0.01801384 Iteration 43 RMS(Cart)= 0.00002416 RMS(Int)= 0.01799772 Iteration 44 RMS(Cart)= 0.00002357 RMS(Int)= 0.01798221 Iteration 45 RMS(Cart)= 0.00002301 RMS(Int)= 0.01796726 Iteration 46 RMS(Cart)= 0.00002248 RMS(Int)= 0.01795284 Iteration 47 RMS(Cart)= 0.00002197 RMS(Int)= 0.01793892 Iteration 48 RMS(Cart)= 0.00002148 RMS(Int)= 0.01792549 Iteration 49 RMS(Cart)= 0.00002101 RMS(Int)= 0.01791251 Iteration 50 RMS(Cart)= 0.00002056 RMS(Int)= 0.01789995 Iteration 51 RMS(Cart)= 0.00002013 RMS(Int)= 0.01788782 Iteration 52 RMS(Cart)= 0.00001971 RMS(Int)= 0.01787607 Iteration 53 RMS(Cart)= 0.00001931 RMS(Int)= 0.01786469 Iteration 54 RMS(Cart)= 0.00001893 RMS(Int)= 0.01785367 Iteration 55 RMS(Cart)= 0.00001855 RMS(Int)= 0.01784299 Iteration 56 RMS(Cart)= 0.00001820 RMS(Int)= 0.01783263 Iteration 57 RMS(Cart)= 0.00001785 RMS(Int)= 0.01782258 Iteration 58 RMS(Cart)= 0.00001751 RMS(Int)= 0.01781283 Iteration 59 RMS(Cart)= 0.00001719 RMS(Int)= 0.01780336 Iteration 60 RMS(Cart)= 0.00001687 RMS(Int)= 0.01779417 Iteration 61 RMS(Cart)= 0.00001657 RMS(Int)= 0.01778523 Iteration 62 RMS(Cart)= 0.00001627 RMS(Int)= 0.01777655 Iteration 63 RMS(Cart)= 0.00001599 RMS(Int)= 0.01776811 Iteration 64 RMS(Cart)= 0.00001571 RMS(Int)= 0.01775990 Iteration 65 RMS(Cart)= 0.00001544 RMS(Int)= 0.01775192 Iteration 66 RMS(Cart)= 0.00001518 RMS(Int)= 0.01774414 Iteration 67 RMS(Cart)= 0.00001492 RMS(Int)= 0.01773658 Iteration 68 RMS(Cart)= 0.00001468 RMS(Int)= 0.01772921 Iteration 69 RMS(Cart)= 0.00001444 RMS(Int)= 0.01772203 Iteration 70 RMS(Cart)= 0.00001420 RMS(Int)= 0.01771504 Iteration 71 RMS(Cart)= 0.00001398 RMS(Int)= 0.01770822 Iteration 72 RMS(Cart)= 0.00001375 RMS(Int)= 0.01770158 Iteration 73 RMS(Cart)= 0.00001354 RMS(Int)= 0.01769510 Iteration 74 RMS(Cart)= 0.00001333 RMS(Int)= 0.01768879 Iteration 75 RMS(Cart)= 0.00001312 RMS(Int)= 0.01768262 Iteration 76 RMS(Cart)= 0.00001292 RMS(Int)= 0.01767661 Iteration 77 RMS(Cart)= 0.00001273 RMS(Int)= 0.01767074 Iteration 78 RMS(Cart)= 0.00001254 RMS(Int)= 0.01766501 Iteration 79 RMS(Cart)= 0.00001235 RMS(Int)= 0.01765941 Iteration 80 RMS(Cart)= 0.00001217 RMS(Int)= 0.01765394 Iteration 81 RMS(Cart)= 0.00001200 RMS(Int)= 0.01764860 Iteration 82 RMS(Cart)= 0.00001182 RMS(Int)= 0.01764338 Iteration 83 RMS(Cart)= 0.00001166 RMS(Int)= 0.01763829 Iteration 84 RMS(Cart)= 0.00001149 RMS(Int)= 0.01763330 Iteration 85 RMS(Cart)= 0.00001133 RMS(Int)= 0.01762843 Iteration 86 RMS(Cart)= 0.00001117 RMS(Int)= 0.01762366 Iteration 87 RMS(Cart)= 0.00001102 RMS(Int)= 0.01761900 Iteration 88 RMS(Cart)= 0.00001087 RMS(Int)= 0.01761444 Iteration 89 RMS(Cart)= 0.00001072 RMS(Int)= 0.01760998 Iteration 90 RMS(Cart)= 0.00001058 RMS(Int)= 0.01760561 Iteration 91 RMS(Cart)= 0.00001044 RMS(Int)= 0.01760134 Iteration 92 RMS(Cart)= 0.00001030 RMS(Int)= 0.01759716 Iteration 93 RMS(Cart)= 0.00001017 RMS(Int)= 0.01759306 Iteration 94 RMS(Cart)= 0.00001003 RMS(Int)= 0.01758905 Iteration 95 RMS(Cart)= 0.00000990 RMS(Int)= 0.01758512 Iteration 96 RMS(Cart)= 0.00000978 RMS(Int)= 0.01758127 Iteration 97 RMS(Cart)= 0.00000965 RMS(Int)= 0.01757750 Iteration 98 RMS(Cart)= 0.00000953 RMS(Int)= 0.01757381 Iteration 99 RMS(Cart)= 0.00000941 RMS(Int)= 0.01757018 Iteration100 RMS(Cart)= 0.00000930 RMS(Int)= 0.01756663 New curvilinear step not converged. ITry= 5 IFail=1 DXMaxC= 2.14D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.04528666 RMS(Int)= 0.25911194 Iteration 2 RMS(Cart)= 0.00326330 RMS(Int)= 0.23402104 Iteration 3 RMS(Cart)= 0.00290747 RMS(Int)= 0.20911230 Iteration 4 RMS(Cart)= 0.00296184 RMS(Int)= 0.18442564 Iteration 5 RMS(Cart)= 0.00293600 RMS(Int)= 0.15996897 Iteration 6 RMS(Cart)= 0.00281387 RMS(Int)= 0.13576206 Iteration 7 RMS(Cart)= 0.00260188 RMS(Int)= 0.11186053 Iteration 8 RMS(Cart)= 0.00234614 RMS(Int)= 0.08841794 Iteration 9 RMS(Cart)= 0.00211872 RMS(Int)= 0.06584150 Iteration 10 RMS(Cart)= 0.00193548 RMS(Int)= 0.04515784 Iteration 11 RMS(Cart)= 0.00167400 RMS(Int)= 0.02865750 Iteration 12 RMS(Cart)= 0.00117784 RMS(Int)= 0.01978141 Iteration 13 RMS(Cart)= 0.00052048 RMS(Int)= 0.01825964 Iteration 14 RMS(Cart)= 0.00033727 RMS(Int)= 0.01749137 Iteration 15 RMS(Cart)= 0.00023151 RMS(Int)= 0.01704282 Iteration 16 RMS(Cart)= 0.00016569 RMS(Int)= 0.01675608 Iteration 17 RMS(Cart)= 0.00012351 RMS(Int)= 0.01655918 Iteration 18 RMS(Cart)= 0.00009614 RMS(Int)= 0.01641511 Iteration 19 RMS(Cart)= 0.00007810 RMS(Int)= 0.01630362 Iteration 20 RMS(Cart)= 0.00006591 RMS(Int)= 0.01621319 Iteration 21 RMS(Cart)= 0.00005740 RMS(Int)= 0.01613706 Iteration 22 RMS(Cart)= 0.00005122 RMS(Int)= 0.01607110 Iteration 23 RMS(Cart)= 0.00004656 RMS(Int)= 0.01601272 Iteration 24 RMS(Cart)= 0.00004292 RMS(Int)= 0.01596021 Iteration 25 RMS(Cart)= 0.00003999 RMS(Int)= 0.01591239 Iteration 26 RMS(Cart)= 0.00003757 RMS(Int)= 0.01586842 Iteration 27 RMS(Cart)= 0.00003552 RMS(Int)= 0.01582770 Iteration 28 RMS(Cart)= 0.00003376 RMS(Int)= 0.01578975 Iteration 29 RMS(Cart)= 0.00003221 RMS(Int)= 0.01575421 Iteration 30 RMS(Cart)= 0.00003084 RMS(Int)= 0.01572080 Iteration 31 RMS(Cart)= 0.00002961 RMS(Int)= 0.01568927 Iteration 32 RMS(Cart)= 0.00002850 RMS(Int)= 0.01565945 Iteration 33 RMS(Cart)= 0.00002749 RMS(Int)= 0.01563116 Iteration 34 RMS(Cart)= 0.00002656 RMS(Int)= 0.01560428 Iteration 35 RMS(Cart)= 0.00002570 RMS(Int)= 0.01557867 Iteration 36 RMS(Cart)= 0.00002490 RMS(Int)= 0.01555424 Iteration 37 RMS(Cart)= 0.00002415 RMS(Int)= 0.01553090 Iteration 38 RMS(Cart)= 0.00002346 RMS(Int)= 0.01550857 Iteration 39 RMS(Cart)= 0.00002280 RMS(Int)= 0.01548718 Iteration 40 RMS(Cart)= 0.00002218 RMS(Int)= 0.01546666 Iteration 41 RMS(Cart)= 0.00002160 RMS(Int)= 0.01544697 Iteration 42 RMS(Cart)= 0.00002104 RMS(Int)= 0.01542804 Iteration 43 RMS(Cart)= 0.00002052 RMS(Int)= 0.01540984 Iteration 44 RMS(Cart)= 0.00002002 RMS(Int)= 0.01539232 Iteration 45 RMS(Cart)= 0.00001954 RMS(Int)= 0.01537544 Iteration 46 RMS(Cart)= 0.00001909 RMS(Int)= 0.01535917 Iteration 47 RMS(Cart)= 0.00001865 RMS(Int)= 0.01534347 Iteration 48 RMS(Cart)= 0.00001823 RMS(Int)= 0.01532832 Iteration 49 RMS(Cart)= 0.00001783 RMS(Int)= 0.01531368 Iteration 50 RMS(Cart)= 0.00001745 RMS(Int)= 0.01529953 Iteration 51 RMS(Cart)= 0.00001708 RMS(Int)= 0.01528585 Iteration 52 RMS(Cart)= 0.00001673 RMS(Int)= 0.01527262 Iteration 53 RMS(Cart)= 0.00001638 RMS(Int)= 0.01525980 Iteration 54 RMS(Cart)= 0.00001605 RMS(Int)= 0.01524739 Iteration 55 RMS(Cart)= 0.00001574 RMS(Int)= 0.01523537 Iteration 56 RMS(Cart)= 0.00001543 RMS(Int)= 0.01522371 Iteration 57 RMS(Cart)= 0.00001513 RMS(Int)= 0.01521241 Iteration 58 RMS(Cart)= 0.00001485 RMS(Int)= 0.01520145 Iteration 59 RMS(Cart)= 0.00001457 RMS(Int)= 0.01519080 Iteration 60 RMS(Cart)= 0.00001430 RMS(Int)= 0.01518047 Iteration 61 RMS(Cart)= 0.00001404 RMS(Int)= 0.01517043 Iteration 62 RMS(Cart)= 0.00001379 RMS(Int)= 0.01516068 Iteration 63 RMS(Cart)= 0.00001355 RMS(Int)= 0.01515120 Iteration 64 RMS(Cart)= 0.00001331 RMS(Int)= 0.01514199 Iteration 65 RMS(Cart)= 0.00001308 RMS(Int)= 0.01513302 Iteration 66 RMS(Cart)= 0.00001286 RMS(Int)= 0.01512430 Iteration 67 RMS(Cart)= 0.00001264 RMS(Int)= 0.01511582 Iteration 68 RMS(Cart)= 0.00001243 RMS(Int)= 0.01510755 Iteration 69 RMS(Cart)= 0.00001223 RMS(Int)= 0.01509951 Iteration 70 RMS(Cart)= 0.00001203 RMS(Int)= 0.01509167 Iteration 71 RMS(Cart)= 0.00001183 RMS(Int)= 0.01508404 Iteration 72 RMS(Cart)= 0.00001164 RMS(Int)= 0.01507659 Iteration 73 RMS(Cart)= 0.00001146 RMS(Int)= 0.01506934 Iteration 74 RMS(Cart)= 0.00001128 RMS(Int)= 0.01506227 Iteration 75 RMS(Cart)= 0.00001111 RMS(Int)= 0.01505537 Iteration 76 RMS(Cart)= 0.00001094 RMS(Int)= 0.01504864 Iteration 77 RMS(Cart)= 0.00001077 RMS(Int)= 0.01504207 Iteration 78 RMS(Cart)= 0.00001061 RMS(Int)= 0.01503566 Iteration 79 RMS(Cart)= 0.00001045 RMS(Int)= 0.01502940 Iteration 80 RMS(Cart)= 0.00001030 RMS(Int)= 0.01502329 Iteration 81 RMS(Cart)= 0.00001015 RMS(Int)= 0.01501733 Iteration 82 RMS(Cart)= 0.00001000 RMS(Int)= 0.01501150 Iteration 83 RMS(Cart)= 0.00000986 RMS(Int)= 0.01500580 Iteration 84 RMS(Cart)= 0.00000972 RMS(Int)= 0.01500024 Iteration 85 RMS(Cart)= 0.00000958 RMS(Int)= 0.01499480 Iteration 86 RMS(Cart)= 0.00000945 RMS(Int)= 0.01498948 Iteration 87 RMS(Cart)= 0.00000932 RMS(Int)= 0.01498428 Iteration 88 RMS(Cart)= 0.00000919 RMS(Int)= 0.01497919 Iteration 89 RMS(Cart)= 0.00000906 RMS(Int)= 0.01497421 Iteration 90 RMS(Cart)= 0.00000894 RMS(Int)= 0.01496934 Iteration 91 RMS(Cart)= 0.00000882 RMS(Int)= 0.01496458 Iteration 92 RMS(Cart)= 0.00000870 RMS(Int)= 0.01495992 Iteration 93 RMS(Cart)= 0.00000859 RMS(Int)= 0.01495535 Iteration 94 RMS(Cart)= 0.00000848 RMS(Int)= 0.01495088 Iteration 95 RMS(Cart)= 0.00000837 RMS(Int)= 0.01494651 Iteration 96 RMS(Cart)= 0.00000826 RMS(Int)= 0.01494222 Iteration 97 RMS(Cart)= 0.00000816 RMS(Int)= 0.01493803 Iteration 98 RMS(Cart)= 0.00000805 RMS(Int)= 0.01493391 Iteration 99 RMS(Cart)= 0.00000795 RMS(Int)= 0.01492988 Iteration100 RMS(Cart)= 0.00000785 RMS(Int)= 0.01492593 New curvilinear step not converged. ITry= 6 IFail=1 DXMaxC= 2.00D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.04278316 RMS(Int)= 0.25877545 Iteration 2 RMS(Cart)= 0.00270029 RMS(Int)= 0.23364454 Iteration 3 RMS(Cart)= 0.00239351 RMS(Int)= 0.20859769 Iteration 4 RMS(Cart)= 0.00244267 RMS(Int)= 0.18370559 Iteration 5 RMS(Cart)= 0.00242141 RMS(Int)= 0.15898162 Iteration 6 RMS(Cart)= 0.00231780 RMS(Int)= 0.13445555 Iteration 7 RMS(Cart)= 0.00213949 RMS(Int)= 0.11020104 Iteration 8 RMS(Cart)= 0.00192714 RMS(Int)= 0.08640256 Iteration 9 RMS(Cart)= 0.00174066 RMS(Int)= 0.06351631 Iteration 10 RMS(Cart)= 0.00158459 RMS(Int)= 0.04263679 Iteration 11 RMS(Cart)= 0.00135005 RMS(Int)= 0.02610158 Iteration 12 RMS(Cart)= 0.00091121 RMS(Int)= 0.01780501 Iteration 13 RMS(Cart)= 0.00042284 RMS(Int)= 0.01609032 Iteration 14 RMS(Cart)= 0.00027179 RMS(Int)= 0.01522662 Iteration 15 RMS(Cart)= 0.00018567 RMS(Int)= 0.01472235 Iteration 16 RMS(Cart)= 0.00013246 RMS(Int)= 0.01439976 Iteration 17 RMS(Cart)= 0.00009867 RMS(Int)= 0.01417776 Iteration 18 RMS(Cart)= 0.00007683 RMS(Int)= 0.01401491 Iteration 19 RMS(Cart)= 0.00006251 RMS(Int)= 0.01388849 Iteration 20 RMS(Cart)= 0.00005285 RMS(Int)= 0.01378561 Iteration 21 RMS(Cart)= 0.00004612 RMS(Int)= 0.01369873 Iteration 22 RMS(Cart)= 0.00004123 RMS(Int)= 0.01362326 Iteration 23 RMS(Cart)= 0.00003753 RMS(Int)= 0.01355633 Iteration 24 RMS(Cart)= 0.00003464 RMS(Int)= 0.01349602 Iteration 25 RMS(Cart)= 0.00003230 RMS(Int)= 0.01344102 Iteration 26 RMS(Cart)= 0.00003037 RMS(Int)= 0.01339039 Iteration 27 RMS(Cart)= 0.00002873 RMS(Int)= 0.01334345 Iteration 28 RMS(Cart)= 0.00002731 RMS(Int)= 0.01329968 Iteration 29 RMS(Cart)= 0.00002607 RMS(Int)= 0.01325866 Iteration 30 RMS(Cart)= 0.00002497 RMS(Int)= 0.01322008 Iteration 31 RMS(Cart)= 0.00002398 RMS(Int)= 0.01318366 Iteration 32 RMS(Cart)= 0.00002308 RMS(Int)= 0.01314919 Iteration 33 RMS(Cart)= 0.00002226 RMS(Int)= 0.01311649 Iteration 34 RMS(Cart)= 0.00002151 RMS(Int)= 0.01308540 Iteration 35 RMS(Cart)= 0.00002082 RMS(Int)= 0.01305578 Iteration 36 RMS(Cart)= 0.00002017 RMS(Int)= 0.01302751 Iteration 37 RMS(Cart)= 0.00001957 RMS(Int)= 0.01300051 Iteration 38 RMS(Cart)= 0.00001900 RMS(Int)= 0.01297466 Iteration 39 RMS(Cart)= 0.00001847 RMS(Int)= 0.01294991 Iteration 40 RMS(Cart)= 0.00001797 RMS(Int)= 0.01292616 Iteration 41 RMS(Cart)= 0.00001750 RMS(Int)= 0.01290337 Iteration 42 RMS(Cart)= 0.00001705 RMS(Int)= 0.01288146 Iteration 43 RMS(Cart)= 0.00001662 RMS(Int)= 0.01286039 Iteration 44 RMS(Cart)= 0.00001622 RMS(Int)= 0.01284011 Iteration 45 RMS(Cart)= 0.00001583 RMS(Int)= 0.01282057 Iteration 46 RMS(Cart)= 0.00001546 RMS(Int)= 0.01280173 Iteration 47 RMS(Cart)= 0.00001511 RMS(Int)= 0.01278356 Iteration 48 RMS(Cart)= 0.00001477 RMS(Int)= 0.01276602 Iteration 49 RMS(Cart)= 0.00001445 RMS(Int)= 0.01274907 Iteration 50 RMS(Cart)= 0.00001413 RMS(Int)= 0.01273270 Iteration 51 RMS(Cart)= 0.00001383 RMS(Int)= 0.01271686 Iteration 52 RMS(Cart)= 0.00001355 RMS(Int)= 0.01270155 Iteration 53 RMS(Cart)= 0.00001327 RMS(Int)= 0.01268672 Iteration 54 RMS(Cart)= 0.00001300 RMS(Int)= 0.01267236 Iteration 55 RMS(Cart)= 0.00001274 RMS(Int)= 0.01265845 Iteration 56 RMS(Cart)= 0.00001250 RMS(Int)= 0.01264496 Iteration 57 RMS(Cart)= 0.00001225 RMS(Int)= 0.01263188 Iteration 58 RMS(Cart)= 0.00001202 RMS(Int)= 0.01261920 Iteration 59 RMS(Cart)= 0.00001180 RMS(Int)= 0.01260689 Iteration 60 RMS(Cart)= 0.00001158 RMS(Int)= 0.01259494 Iteration 61 RMS(Cart)= 0.00001137 RMS(Int)= 0.01258333 Iteration 62 RMS(Cart)= 0.00001116 RMS(Int)= 0.01257205 Iteration 63 RMS(Cart)= 0.00001097 RMS(Int)= 0.01256109 Iteration 64 RMS(Cart)= 0.00001077 RMS(Int)= 0.01255044 Iteration 65 RMS(Cart)= 0.00001059 RMS(Int)= 0.01254008 Iteration 66 RMS(Cart)= 0.00001041 RMS(Int)= 0.01253000 Iteration 67 RMS(Cart)= 0.00001023 RMS(Int)= 0.01252019 Iteration 68 RMS(Cart)= 0.00001006 RMS(Int)= 0.01251064 Iteration 69 RMS(Cart)= 0.00000989 RMS(Int)= 0.01250135 Iteration 70 RMS(Cart)= 0.00000973 RMS(Int)= 0.01249229 Iteration 71 RMS(Cart)= 0.00000957 RMS(Int)= 0.01248347 Iteration 72 RMS(Cart)= 0.00000942 RMS(Int)= 0.01247488 Iteration 73 RMS(Cart)= 0.00000927 RMS(Int)= 0.01246650 Iteration 74 RMS(Cart)= 0.00000913 RMS(Int)= 0.01245833 Iteration 75 RMS(Cart)= 0.00000899 RMS(Int)= 0.01245037 Iteration 76 RMS(Cart)= 0.00000885 RMS(Int)= 0.01244260 Iteration 77 RMS(Cart)= 0.00000871 RMS(Int)= 0.01243502 Iteration 78 RMS(Cart)= 0.00000858 RMS(Int)= 0.01242762 Iteration 79 RMS(Cart)= 0.00000845 RMS(Int)= 0.01242040 Iteration 80 RMS(Cart)= 0.00000833 RMS(Int)= 0.01241335 Iteration 81 RMS(Cart)= 0.00000821 RMS(Int)= 0.01240646 Iteration 82 RMS(Cart)= 0.00000809 RMS(Int)= 0.01239974 Iteration 83 RMS(Cart)= 0.00000797 RMS(Int)= 0.01239317 Iteration 84 RMS(Cart)= 0.00000786 RMS(Int)= 0.01238675 Iteration 85 RMS(Cart)= 0.00000775 RMS(Int)= 0.01238048 Iteration 86 RMS(Cart)= 0.00000764 RMS(Int)= 0.01237434 Iteration 87 RMS(Cart)= 0.00000753 RMS(Int)= 0.01236835 Iteration 88 RMS(Cart)= 0.00000743 RMS(Int)= 0.01236248 Iteration 89 RMS(Cart)= 0.00000733 RMS(Int)= 0.01235675 Iteration 90 RMS(Cart)= 0.00000723 RMS(Int)= 0.01235114 Iteration 91 RMS(Cart)= 0.00000713 RMS(Int)= 0.01234565 Iteration 92 RMS(Cart)= 0.00000704 RMS(Int)= 0.01234028 Iteration 93 RMS(Cart)= 0.00000695 RMS(Int)= 0.01233502 Iteration 94 RMS(Cart)= 0.00000685 RMS(Int)= 0.01232987 Iteration 95 RMS(Cart)= 0.00000677 RMS(Int)= 0.01232483 Iteration 96 RMS(Cart)= 0.00000668 RMS(Int)= 0.01231990 Iteration 97 RMS(Cart)= 0.00000659 RMS(Int)= 0.01231507 Iteration 98 RMS(Cart)= 0.00000651 RMS(Int)= 0.01231033 Iteration 99 RMS(Cart)= 0.00000643 RMS(Int)= 0.01230570 Iteration100 RMS(Cart)= 0.00000635 RMS(Int)= 0.01230115 New curvilinear step not converged. ITry= 7 IFail=1 DXMaxC= 1.87D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.04036259 RMS(Int)= 0.25828610 Iteration 2 RMS(Cart)= 0.00215494 RMS(Int)= 0.23312974 Iteration 3 RMS(Cart)= 0.00187099 RMS(Int)= 0.20797132 Iteration 4 RMS(Cart)= 0.00191097 RMS(Int)= 0.18291261 Iteration 5 RMS(Cart)= 0.00189358 RMS(Int)= 0.15797142 Iteration 6 RMS(Cart)= 0.00180997 RMS(Int)= 0.13318614 Iteration 7 RMS(Cart)= 0.00166794 RMS(Int)= 0.10864627 Iteration 8 RMS(Cart)= 0.00150150 RMS(Int)= 0.08456337 Iteration 9 RMS(Cart)= 0.00135669 RMS(Int)= 0.06143596 Iteration 10 RMS(Cart)= 0.00123148 RMS(Int)= 0.04041260 Iteration 11 RMS(Cart)= 0.00103467 RMS(Int)= 0.02383815 Iteration 12 RMS(Cart)= 0.00067237 RMS(Int)= 0.01599918 Iteration 13 RMS(Cart)= 0.00032540 RMS(Int)= 0.01409177 Iteration 14 RMS(Cart)= 0.00020846 RMS(Int)= 0.01311990 Iteration 15 RMS(Cart)= 0.00014212 RMS(Int)= 0.01254754 Iteration 16 RMS(Cart)= 0.00010132 RMS(Int)= 0.01217893 Iteration 17 RMS(Cart)= 0.00007543 RMS(Int)= 0.01192402 Iteration 18 RMS(Cart)= 0.00005876 RMS(Int)= 0.01173619 Iteration 19 RMS(Cart)= 0.00004784 RMS(Int)= 0.01158978 Iteration 20 RMS(Cart)= 0.00004050 RMS(Int)= 0.01147021 Iteration 21 RMS(Cart)= 0.00003537 RMS(Int)= 0.01136891 Iteration 22 RMS(Cart)= 0.00003164 RMS(Int)= 0.01128069 Iteration 23 RMS(Cart)= 0.00002882 RMS(Int)= 0.01120226 Iteration 24 RMS(Cart)= 0.00002662 RMS(Int)= 0.01113144 Iteration 25 RMS(Cart)= 0.00002483 RMS(Int)= 0.01106674 Iteration 26 RMS(Cart)= 0.00002335 RMS(Int)= 0.01100710 Iteration 27 RMS(Cart)= 0.00002210 RMS(Int)= 0.01095172 Iteration 28 RMS(Cart)= 0.00002101 RMS(Int)= 0.01090001 Iteration 29 RMS(Cart)= 0.00002006 RMS(Int)= 0.01085150 Iteration 30 RMS(Cart)= 0.00001921 RMS(Int)= 0.01080582 Iteration 31 RMS(Cart)= 0.00001846 RMS(Int)= 0.01076266 Iteration 32 RMS(Cart)= 0.00001777 RMS(Int)= 0.01072177 Iteration 33 RMS(Cart)= 0.00001714 RMS(Int)= 0.01068294 Iteration 34 RMS(Cart)= 0.00001656 RMS(Int)= 0.01064599 Iteration 35 RMS(Cart)= 0.00001603 RMS(Int)= 0.01061076 Iteration 36 RMS(Cart)= 0.00001553 RMS(Int)= 0.01057712 Iteration 37 RMS(Cart)= 0.00001507 RMS(Int)= 0.01054496 Iteration 38 RMS(Cart)= 0.00001463 RMS(Int)= 0.01051417 Iteration 39 RMS(Cart)= 0.00001422 RMS(Int)= 0.01048464 Iteration 40 RMS(Cart)= 0.00001384 RMS(Int)= 0.01045631 Iteration 41 RMS(Cart)= 0.00001347 RMS(Int)= 0.01042910 Iteration 42 RMS(Cart)= 0.00001313 RMS(Int)= 0.01040293 Iteration 43 RMS(Cart)= 0.00001280 RMS(Int)= 0.01037775 Iteration 44 RMS(Cart)= 0.00001249 RMS(Int)= 0.01035350 Iteration 45 RMS(Cart)= 0.00001219 RMS(Int)= 0.01033013 Iteration 46 RMS(Cart)= 0.00001190 RMS(Int)= 0.01030758 Iteration 47 RMS(Cart)= 0.00001163 RMS(Int)= 0.01028583 Iteration 48 RMS(Cart)= 0.00001137 RMS(Int)= 0.01026482 Iteration 49 RMS(Cart)= 0.00001112 RMS(Int)= 0.01024452 Iteration 50 RMS(Cart)= 0.00001088 RMS(Int)= 0.01022489 Iteration 51 RMS(Cart)= 0.00001065 RMS(Int)= 0.01020591 Iteration 52 RMS(Cart)= 0.00001043 RMS(Int)= 0.01018753 Iteration 53 RMS(Cart)= 0.00001022 RMS(Int)= 0.01016974 Iteration 54 RMS(Cart)= 0.00001001 RMS(Int)= 0.01015251 Iteration 55 RMS(Cart)= 0.00000981 RMS(Int)= 0.01013581 Iteration 56 RMS(Cart)= 0.00000962 RMS(Int)= 0.01011961 Iteration 57 RMS(Cart)= 0.00000943 RMS(Int)= 0.01010391 Iteration 58 RMS(Cart)= 0.00000926 RMS(Int)= 0.01008866 Iteration 59 RMS(Cart)= 0.00000908 RMS(Int)= 0.01007387 Iteration 60 RMS(Cart)= 0.00000891 RMS(Int)= 0.01005950 Iteration 61 RMS(Cart)= 0.00000875 RMS(Int)= 0.01004555 Iteration 62 RMS(Cart)= 0.00000860 RMS(Int)= 0.01003198 Iteration 63 RMS(Cart)= 0.00000844 RMS(Int)= 0.01001880 Iteration 64 RMS(Cart)= 0.00000829 RMS(Int)= 0.01000598 Iteration 65 RMS(Cart)= 0.00000815 RMS(Int)= 0.00999351 Iteration 66 RMS(Cart)= 0.00000801 RMS(Int)= 0.00998138 Iteration 67 RMS(Cart)= 0.00000788 RMS(Int)= 0.00996957 Iteration 68 RMS(Cart)= 0.00000774 RMS(Int)= 0.00995808 Iteration 69 RMS(Cart)= 0.00000762 RMS(Int)= 0.00994688 Iteration 70 RMS(Cart)= 0.00000749 RMS(Int)= 0.00993598 Iteration 71 RMS(Cart)= 0.00000737 RMS(Int)= 0.00992535 Iteration 72 RMS(Cart)= 0.00000725 RMS(Int)= 0.00991500 Iteration 73 RMS(Cart)= 0.00000714 RMS(Int)= 0.00990490 Iteration 74 RMS(Cart)= 0.00000703 RMS(Int)= 0.00989506 Iteration 75 RMS(Cart)= 0.00000692 RMS(Int)= 0.00988546 Iteration 76 RMS(Cart)= 0.00000681 RMS(Int)= 0.00987609 Iteration 77 RMS(Cart)= 0.00000671 RMS(Int)= 0.00986695 Iteration 78 RMS(Cart)= 0.00000661 RMS(Int)= 0.00985803 Iteration 79 RMS(Cart)= 0.00000651 RMS(Int)= 0.00984933 Iteration 80 RMS(Cart)= 0.00000641 RMS(Int)= 0.00984082 Iteration 81 RMS(Cart)= 0.00000632 RMS(Int)= 0.00983252 Iteration 82 RMS(Cart)= 0.00000623 RMS(Int)= 0.00982441 Iteration 83 RMS(Cart)= 0.00000614 RMS(Int)= 0.00981649 Iteration 84 RMS(Cart)= 0.00000605 RMS(Int)= 0.00980874 Iteration 85 RMS(Cart)= 0.00000596 RMS(Int)= 0.00980117 Iteration 86 RMS(Cart)= 0.00000588 RMS(Int)= 0.00979377 Iteration 87 RMS(Cart)= 0.00000580 RMS(Int)= 0.00978654 Iteration 88 RMS(Cart)= 0.00000572 RMS(Int)= 0.00977946 Iteration 89 RMS(Cart)= 0.00000564 RMS(Int)= 0.00977254 Iteration 90 RMS(Cart)= 0.00000556 RMS(Int)= 0.00976577 Iteration 91 RMS(Cart)= 0.00000549 RMS(Int)= 0.00975914 Iteration 92 RMS(Cart)= 0.00000542 RMS(Int)= 0.00975266 Iteration 93 RMS(Cart)= 0.00000535 RMS(Int)= 0.00974631 Iteration 94 RMS(Cart)= 0.00000528 RMS(Int)= 0.00974010 Iteration 95 RMS(Cart)= 0.00000521 RMS(Int)= 0.00973402 Iteration 96 RMS(Cart)= 0.00000514 RMS(Int)= 0.00972806 Iteration 97 RMS(Cart)= 0.00000507 RMS(Int)= 0.00972223 Iteration 98 RMS(Cart)= 0.00000501 RMS(Int)= 0.00971651 Iteration 99 RMS(Cart)= 0.00000495 RMS(Int)= 0.00971091 Iteration100 RMS(Cart)= 0.00000488 RMS(Int)= 0.00970542 New curvilinear step not converged. ITry= 8 IFail=1 DXMaxC= 1.73D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.03803323 RMS(Int)= 0.25745354 Iteration 2 RMS(Cart)= 0.00164537 RMS(Int)= 0.23228527 Iteration 3 RMS(Cart)= 0.00134049 RMS(Int)= 0.20704246 Iteration 4 RMS(Cart)= 0.00136962 RMS(Int)= 0.18185758 Iteration 5 RMS(Cart)= 0.00135546 RMS(Int)= 0.15675192 Iteration 6 RMS(Cart)= 0.00129342 RMS(Int)= 0.13177099 Iteration 7 RMS(Cart)= 0.00118955 RMS(Int)= 0.10701811 Iteration 8 RMS(Cart)= 0.00107100 RMS(Int)= 0.08272939 Iteration 9 RMS(Cart)= 0.00096901 RMS(Int)= 0.05944134 Iteration 10 RMS(Cart)= 0.00087671 RMS(Int)= 0.03835014 Iteration 11 RMS(Cart)= 0.00072674 RMS(Int)= 0.02178925 Iteration 12 RMS(Cart)= 0.00045539 RMS(Int)= 0.01441747 Iteration 13 RMS(Cart)= 0.00022970 RMS(Int)= 0.01232944 Iteration 14 RMS(Cart)= 0.00014720 RMS(Int)= 0.01123973 Iteration 15 RMS(Cart)= 0.00010038 RMS(Int)= 0.01058723 Iteration 16 RMS(Cart)= 0.00007160 RMS(Int)= 0.01016202 Iteration 17 RMS(Cart)= 0.00005328 RMS(Int)= 0.00986558 Iteration 18 RMS(Cart)= 0.00004147 RMS(Int)= 0.00964588 Iteration 19 RMS(Cart)= 0.00003373 RMS(Int)= 0.00947391 Iteration 20 RMS(Cart)= 0.00002853 RMS(Int)= 0.00933296 Iteration 21 RMS(Cart)= 0.00002489 RMS(Int)= 0.00921318 Iteration 22 RMS(Cart)= 0.00002226 RMS(Int)= 0.00910856 Iteration 23 RMS(Cart)= 0.00002027 RMS(Int)= 0.00901530 Iteration 24 RMS(Cart)= 0.00001871 RMS(Int)= 0.00893087 Iteration 25 RMS(Cart)= 0.00001745 RMS(Int)= 0.00885355 Iteration 26 RMS(Cart)= 0.00001641 RMS(Int)= 0.00878209 Iteration 27 RMS(Cart)= 0.00001552 RMS(Int)= 0.00871559 Iteration 28 RMS(Cart)= 0.00001476 RMS(Int)= 0.00865335 Iteration 29 RMS(Cart)= 0.00001409 RMS(Int)= 0.00859483 Iteration 30 RMS(Cart)= 0.00001350 RMS(Int)= 0.00853961 Iteration 31 RMS(Cart)= 0.00001297 RMS(Int)= 0.00848733 Iteration 32 RMS(Cart)= 0.00001248 RMS(Int)= 0.00843770 Iteration 33 RMS(Cart)= 0.00001204 RMS(Int)= 0.00839048 Iteration 34 RMS(Cart)= 0.00001164 RMS(Int)= 0.00834547 Iteration 35 RMS(Cart)= 0.00001126 RMS(Int)= 0.00830248 Iteration 36 RMS(Cart)= 0.00001091 RMS(Int)= 0.00826136 Iteration 37 RMS(Cart)= 0.00001059 RMS(Int)= 0.00822197 Iteration 38 RMS(Cart)= 0.00001028 RMS(Int)= 0.00818419 Iteration 39 RMS(Cart)= 0.00001000 RMS(Int)= 0.00814793 Iteration 40 RMS(Cart)= 0.00000973 RMS(Int)= 0.00811307 Iteration 41 RMS(Cart)= 0.00000947 RMS(Int)= 0.00807953 Iteration 42 RMS(Cart)= 0.00000923 RMS(Int)= 0.00804724 Iteration 43 RMS(Cart)= 0.00000900 RMS(Int)= 0.00801612 Iteration 44 RMS(Cart)= 0.00000878 RMS(Int)= 0.00798611 Iteration 45 RMS(Cart)= 0.00000857 RMS(Int)= 0.00795715 Iteration 46 RMS(Cart)= 0.00000837 RMS(Int)= 0.00792918 Iteration 47 RMS(Cart)= 0.00000818 RMS(Int)= 0.00790215 Iteration 48 RMS(Cart)= 0.00000800 RMS(Int)= 0.00787602 Iteration 49 RMS(Cart)= 0.00000782 RMS(Int)= 0.00785074 Iteration 50 RMS(Cart)= 0.00000765 RMS(Int)= 0.00782627 Iteration 51 RMS(Cart)= 0.00000749 RMS(Int)= 0.00780257 Iteration 52 RMS(Cart)= 0.00000734 RMS(Int)= 0.00777961 Iteration 53 RMS(Cart)= 0.00000719 RMS(Int)= 0.00775736 Iteration 54 RMS(Cart)= 0.00000704 RMS(Int)= 0.00773578 Iteration 55 RMS(Cart)= 0.00000690 RMS(Int)= 0.00771484 Iteration 56 RMS(Cart)= 0.00000677 RMS(Int)= 0.00769452 Iteration 57 RMS(Cart)= 0.00000664 RMS(Int)= 0.00767479 Iteration 58 RMS(Cart)= 0.00000651 RMS(Int)= 0.00765563 Iteration 59 RMS(Cart)= 0.00000639 RMS(Int)= 0.00763701 Iteration 60 RMS(Cart)= 0.00000627 RMS(Int)= 0.00761891 Iteration 61 RMS(Cart)= 0.00000616 RMS(Int)= 0.00760132 Iteration 62 RMS(Cart)= 0.00000605 RMS(Int)= 0.00758421 Iteration 63 RMS(Cart)= 0.00000594 RMS(Int)= 0.00756756 Iteration 64 RMS(Cart)= 0.00000584 RMS(Int)= 0.00755136 Iteration 65 RMS(Cart)= 0.00000574 RMS(Int)= 0.00753559 Iteration 66 RMS(Cart)= 0.00000564 RMS(Int)= 0.00752023 Iteration 67 RMS(Cart)= 0.00000554 RMS(Int)= 0.00750528 Iteration 68 RMS(Cart)= 0.00000545 RMS(Int)= 0.00749070 Iteration 69 RMS(Cart)= 0.00000536 RMS(Int)= 0.00747650 Iteration 70 RMS(Cart)= 0.00000527 RMS(Int)= 0.00746266 Iteration 71 RMS(Cart)= 0.00000519 RMS(Int)= 0.00744916 Iteration 72 RMS(Cart)= 0.00000511 RMS(Int)= 0.00743600 Iteration 73 RMS(Cart)= 0.00000503 RMS(Int)= 0.00742315 Iteration 74 RMS(Cart)= 0.00000495 RMS(Int)= 0.00741062 Iteration 75 RMS(Cart)= 0.00000487 RMS(Int)= 0.00739840 Iteration 76 RMS(Cart)= 0.00000480 RMS(Int)= 0.00738646 Iteration 77 RMS(Cart)= 0.00000472 RMS(Int)= 0.00737480 Iteration 78 RMS(Cart)= 0.00000465 RMS(Int)= 0.00736342 Iteration 79 RMS(Cart)= 0.00000458 RMS(Int)= 0.00735230 Iteration 80 RMS(Cart)= 0.00000452 RMS(Int)= 0.00734144 Iteration 81 RMS(Cart)= 0.00000445 RMS(Int)= 0.00733083 Iteration 82 RMS(Cart)= 0.00000439 RMS(Int)= 0.00732046 Iteration 83 RMS(Cart)= 0.00000432 RMS(Int)= 0.00731032 Iteration 84 RMS(Cart)= 0.00000426 RMS(Int)= 0.00730040 Iteration 85 RMS(Cart)= 0.00000420 RMS(Int)= 0.00729071 Iteration 86 RMS(Cart)= 0.00000414 RMS(Int)= 0.00728122 Iteration 87 RMS(Cart)= 0.00000409 RMS(Int)= 0.00727195 Iteration 88 RMS(Cart)= 0.00000403 RMS(Int)= 0.00726287 Iteration 89 RMS(Cart)= 0.00000397 RMS(Int)= 0.00725399 Iteration 90 RMS(Cart)= 0.00000392 RMS(Int)= 0.00724529 Iteration 91 RMS(Cart)= 0.00000387 RMS(Int)= 0.00723678 Iteration 92 RMS(Cart)= 0.00000382 RMS(Int)= 0.00722845 Iteration 93 RMS(Cart)= 0.00000377 RMS(Int)= 0.00722029 Iteration 94 RMS(Cart)= 0.00000372 RMS(Int)= 0.00721230 Iteration 95 RMS(Cart)= 0.00000367 RMS(Int)= 0.00720448 Iteration 96 RMS(Cart)= 0.00000362 RMS(Int)= 0.00719681 Iteration 97 RMS(Cart)= 0.00000358 RMS(Int)= 0.00718929 Iteration 98 RMS(Cart)= 0.00000353 RMS(Int)= 0.00718193 Iteration 99 RMS(Cart)= 0.00000349 RMS(Int)= 0.00717471 Iteration100 RMS(Cart)= 0.00000344 RMS(Int)= 0.00716764 New curvilinear step not converged. ITry= 9 IFail=1 DXMaxC= 1.62D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.03581147 RMS(Int)= 0.25558360 Iteration 2 RMS(Cart)= 0.00119185 RMS(Int)= 0.23042021 Iteration 3 RMS(Cart)= 0.00080508 RMS(Int)= 0.20512076 Iteration 4 RMS(Cart)= 0.00082129 RMS(Int)= 0.17985152 Iteration 5 RMS(Cart)= 0.00081077 RMS(Int)= 0.15463684 Iteration 6 RMS(Cart)= 0.00077087 RMS(Int)= 0.12952904 Iteration 7 RMS(Cart)= 0.00070742 RMS(Int)= 0.10464506 Iteration 8 RMS(Cart)= 0.00063703 RMS(Int)= 0.08024619 Iteration 9 RMS(Cart)= 0.00057800 RMS(Int)= 0.05691797 Iteration 10 RMS(Cart)= 0.00052123 RMS(Int)= 0.03592471 Iteration 11 RMS(Cart)= 0.00042470 RMS(Int)= 0.01958640 Iteration 12 RMS(Cart)= 0.00025373 RMS(Int)= 0.01302908 Iteration 13 RMS(Cart)= 0.00013533 RMS(Int)= 0.01082310 Iteration 14 RMS(Cart)= 0.00008741 RMS(Int)= 0.00963045 Iteration 15 RMS(Cart)= 0.00005992 RMS(Int)= 0.00889859 Iteration 16 RMS(Cart)= 0.00004281 RMS(Int)= 0.00841381 Iteration 17 RMS(Cart)= 0.00003182 RMS(Int)= 0.00807248 Iteration 18 RMS(Cart)= 0.00002466 RMS(Int)= 0.00781830 Iteration 19 RMS(Cart)= 0.00001995 RMS(Int)= 0.00761896 Iteration 20 RMS(Cart)= 0.00001677 RMS(Int)= 0.00745546 Iteration 21 RMS(Cart)= 0.00001456 RMS(Int)= 0.00731641 Iteration 22 RMS(Cart)= 0.00001296 RMS(Int)= 0.00719479 Iteration 23 RMS(Cart)= 0.00001177 RMS(Int)= 0.00708614 Iteration 24 RMS(Cart)= 0.00001084 RMS(Int)= 0.00698754 Iteration 25 RMS(Cart)= 0.00001009 RMS(Int)= 0.00689697 Iteration 26 RMS(Cart)= 0.00000948 RMS(Int)= 0.00681300 Iteration 27 RMS(Cart)= 0.00000896 RMS(Int)= 0.00673459 Iteration 28 RMS(Cart)= 0.00000851 RMS(Int)= 0.00666094 Iteration 29 RMS(Cart)= 0.00000812 RMS(Int)= 0.00659146 Iteration 30 RMS(Cart)= 0.00000778 RMS(Int)= 0.00652564 Iteration 31 RMS(Cart)= 0.00000747 RMS(Int)= 0.00646311 Iteration 32 RMS(Cart)= 0.00000719 RMS(Int)= 0.00640353 Iteration 33 RMS(Cart)= 0.00000694 RMS(Int)= 0.00634664 Iteration 34 RMS(Cart)= 0.00000670 RMS(Int)= 0.00629221 Iteration 35 RMS(Cart)= 0.00000649 RMS(Int)= 0.00624004 Iteration 36 RMS(Cart)= 0.00000629 RMS(Int)= 0.00618997 Iteration 37 RMS(Cart)= 0.00000610 RMS(Int)= 0.00614184 Iteration 38 RMS(Cart)= 0.00000593 RMS(Int)= 0.00609552 Iteration 39 RMS(Cart)= 0.00000576 RMS(Int)= 0.00605090 Iteration 40 RMS(Cart)= 0.00000561 RMS(Int)= 0.00600787 Iteration 41 RMS(Cart)= 0.00000546 RMS(Int)= 0.00596633 Iteration 42 RMS(Cart)= 0.00000532 RMS(Int)= 0.00592621 Iteration 43 RMS(Cart)= 0.00000519 RMS(Int)= 0.00588742 Iteration 44 RMS(Cart)= 0.00000507 RMS(Int)= 0.00584990 Iteration 45 RMS(Cart)= 0.00000495 RMS(Int)= 0.00581358 Iteration 46 RMS(Cart)= 0.00000483 RMS(Int)= 0.00577839 Iteration 47 RMS(Cart)= 0.00000472 RMS(Int)= 0.00574429 Iteration 48 RMS(Cart)= 0.00000462 RMS(Int)= 0.00571122 Iteration 49 RMS(Cart)= 0.00000452 RMS(Int)= 0.00567914 Iteration 50 RMS(Cart)= 0.00000442 RMS(Int)= 0.00564800 Iteration 51 RMS(Cart)= 0.00000433 RMS(Int)= 0.00561776 Iteration 52 RMS(Cart)= 0.00000424 RMS(Int)= 0.00558838 Iteration 53 RMS(Cart)= 0.00000416 RMS(Int)= 0.00555982 Iteration 54 RMS(Cart)= 0.00000407 RMS(Int)= 0.00553205 Iteration 55 RMS(Cart)= 0.00000400 RMS(Int)= 0.00550505 Iteration 56 RMS(Cart)= 0.00000392 RMS(Int)= 0.00547877 Iteration 57 RMS(Cart)= 0.00000384 RMS(Int)= 0.00545319 Iteration 58 RMS(Cart)= 0.00000377 RMS(Int)= 0.00542829 Iteration 59 RMS(Cart)= 0.00000370 RMS(Int)= 0.00540403 Iteration 60 RMS(Cart)= 0.00000364 RMS(Int)= 0.00538040 Iteration 61 RMS(Cart)= 0.00000357 RMS(Int)= 0.00535737 Iteration 62 RMS(Cart)= 0.00000351 RMS(Int)= 0.00533491 Iteration 63 RMS(Cart)= 0.00000345 RMS(Int)= 0.00531302 Iteration 64 RMS(Cart)= 0.00000339 RMS(Int)= 0.00529167 Iteration 65 RMS(Cart)= 0.00000333 RMS(Int)= 0.00527083 Iteration 66 RMS(Cart)= 0.00000327 RMS(Int)= 0.00525050 Iteration 67 RMS(Cart)= 0.00000322 RMS(Int)= 0.00523066 Iteration 68 RMS(Cart)= 0.00000317 RMS(Int)= 0.00521128 Iteration 69 RMS(Cart)= 0.00000311 RMS(Int)= 0.00519236 Iteration 70 RMS(Cart)= 0.00000306 RMS(Int)= 0.00517388 Iteration 71 RMS(Cart)= 0.00000301 RMS(Int)= 0.00515582 Iteration 72 RMS(Cart)= 0.00000297 RMS(Int)= 0.00513818 Iteration 73 RMS(Cart)= 0.00000292 RMS(Int)= 0.00512093 Iteration 74 RMS(Cart)= 0.00000288 RMS(Int)= 0.00510407 Iteration 75 RMS(Cart)= 0.00000283 RMS(Int)= 0.00508759 Iteration 76 RMS(Cart)= 0.00000279 RMS(Int)= 0.00507147 Iteration 77 RMS(Cart)= 0.00000275 RMS(Int)= 0.00505570 Iteration 78 RMS(Cart)= 0.00000271 RMS(Int)= 0.00504027 Iteration 79 RMS(Cart)= 0.00000267 RMS(Int)= 0.00502517 Iteration 80 RMS(Cart)= 0.00000263 RMS(Int)= 0.00501040 Iteration 81 RMS(Cart)= 0.00000259 RMS(Int)= 0.00499594 Iteration 82 RMS(Cart)= 0.00000255 RMS(Int)= 0.00498178 Iteration 83 RMS(Cart)= 0.00000252 RMS(Int)= 0.00496792 Iteration 84 RMS(Cart)= 0.00000248 RMS(Int)= 0.00495434 Iteration 85 RMS(Cart)= 0.00000245 RMS(Int)= 0.00494104 Iteration 86 RMS(Cart)= 0.00000241 RMS(Int)= 0.00492801 Iteration 87 RMS(Cart)= 0.00000238 RMS(Int)= 0.00491525 Iteration 88 RMS(Cart)= 0.00000235 RMS(Int)= 0.00490274 Iteration 89 RMS(Cart)= 0.00000232 RMS(Int)= 0.00489048 Iteration 90 RMS(Cart)= 0.00000229 RMS(Int)= 0.00487847 Iteration 91 RMS(Cart)= 0.00000226 RMS(Int)= 0.00486668 Iteration 92 RMS(Cart)= 0.00000223 RMS(Int)= 0.00485513 Iteration 93 RMS(Cart)= 0.00000220 RMS(Int)= 0.00484381 Iteration 94 RMS(Cart)= 0.00000217 RMS(Int)= 0.00483270 Iteration 95 RMS(Cart)= 0.00000214 RMS(Int)= 0.00482180 Iteration 96 RMS(Cart)= 0.00000211 RMS(Int)= 0.00481111 Iteration 97 RMS(Cart)= 0.00000209 RMS(Int)= 0.00480062 Iteration 98 RMS(Cart)= 0.00000206 RMS(Int)= 0.00479033 Iteration 99 RMS(Cart)= 0.00000204 RMS(Int)= 0.00478023 Iteration100 RMS(Cart)= 0.00000201 RMS(Int)= 0.00477032 New curvilinear step not converged. ITry=10 IFail=1 DXMaxC= 1.50D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.01173951 RMS(Int)= 0.25932804 XScale= 21.68847538 RedQX1 iteration 1 Try 2 RMS(Cart)= 0.01173853 RMS(Int)= 0.25661114 XScale= 11.68873552 RedQX1 iteration 1 Try 3 RMS(Cart)= 0.01173866 RMS(Int)= 0.25415214 XScale= 7.92301688 RedQX1 iteration 1 Try 4 RMS(Cart)= 0.01175007 RMS(Int)= 0.25147502 XScale= 5.96116929 RedQX1 iteration 1 Try 5 RMS(Cart)= 0.01185290 RMS(Int)= 0.24700506 XScale= 4.72411143 RedQX1 iteration 1 Try 6 RMS(Cart)= 0.00186985 RMS(Int)= 0.24110522 XScale= 4.57546402 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00025332 RMS(Int)= 0.23995566 XScale= 4.54548882 RedQX1 iteration 2 Try 2 RMS(Cart)= 0.00031172 RMS(Int)= 0.23853159 XScale= 4.50604380 RedQX1 iteration 2 Try 3 RMS(Cart)= 0.00040913 RMS(Int)= 0.23665437 XScale= 4.45071090 RedQX1 iteration 2 Try 4 RMS(Cart)= 0.00060370 RMS(Int)= 0.23388187 XScale= 4.36346743 RedQX1 iteration 2 Try 5 RMS(Cart)= 0.00118513 RMS(Int)= 0.22847335 XScale= 4.18080405 RedQX1 iteration 2 Try 6 RMS(Cart)= 0.00115376 RMS(Int)= 0.22329139 XScale= 3.99763045 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00022633 RMS(Int)= 0.22228465 XScale= 3.96192496 RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00028176 RMS(Int)= 0.22103609 XScale= 3.91768803 RedQX1 iteration 3 Try 3 RMS(Cart)= 0.00037381 RMS(Int)= 0.21938805 XScale= 3.85946383 RedQX1 iteration 3 Try 4 RMS(Cart)= 0.00055705 RMS(Int)= 0.21695061 XScale= 3.77392690 RedQX1 iteration 3 Try 5 RMS(Cart)= 0.00110349 RMS(Int)= 0.21219151 XScale= 3.60997980 RedQX1 iteration 3 Try 6 RMS(Cart)= 0.00108369 RMS(Int)= 0.20761039 XScale= 3.45748272 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00021275 RMS(Int)= 0.20672180 XScale= 3.42861798 RedQX1 iteration 4 Try 2 RMS(Cart)= 0.00026490 RMS(Int)= 0.20562080 XScale= 3.39318369 RedQX1 iteration 4 Try 3 RMS(Cart)= 0.00035150 RMS(Int)= 0.20416917 XScale= 3.34703989 RedQX1 iteration 4 Try 4 RMS(Cart)= 0.00052396 RMS(Int)= 0.20202544 XScale= 3.28012730 RedQX1 iteration 4 Try 5 RMS(Cart)= 0.00103844 RMS(Int)= 0.19785028 XScale= 3.15415580 RedQX1 iteration 4 Try 6 RMS(Cart)= 0.00102085 RMS(Int)= 0.19383996 XScale= 3.03874960 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00020065 RMS(Int)= 0.19306239 XScale= 3.01701709 RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00024989 RMS(Int)= 0.19209937 XScale= 2.99038315 RedQX1 iteration 5 Try 3 RMS(Cart)= 0.00033169 RMS(Int)= 0.19083037 XScale= 2.95576156 RedQX1 iteration 5 Try 4 RMS(Cart)= 0.00049462 RMS(Int)= 0.18895776 XScale= 2.90565182 RedQX1 iteration 5 Try 5 RMS(Cart)= 0.00098084 RMS(Int)= 0.18531540 XScale= 2.81147985 RedQX1 iteration 5 Try 6 RMS(Cart)= 0.00096528 RMS(Int)= 0.18181996 XScale= 2.72513843 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00018995 RMS(Int)= 0.18114208 XScale= 2.70884432 RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00023662 RMS(Int)= 0.18030268 XScale= 2.68886224 RedQX1 iteration 6 Try 3 RMS(Cart)= 0.00031417 RMS(Int)= 0.17919682 XScale= 2.66286248 RedQX1 iteration 6 Try 4 RMS(Cart)= 0.00046867 RMS(Int)= 0.17756547 XScale= 2.62517310 RedQX1 iteration 6 Try 5 RMS(Cart)= 0.00092992 RMS(Int)= 0.17439413 XScale= 2.55411605 RedQX1 iteration 6 Try 6 RMS(Cart)= 0.00091614 RMS(Int)= 0.17135111 XScale= 2.48860753 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00018048 RMS(Int)= 0.17076064 XScale= 2.47619312 RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00022488 RMS(Int)= 0.17002948 XScale= 2.46094849 RedQX1 iteration 7 Try 3 RMS(Cart)= 0.00029867 RMS(Int)= 0.16906624 XScale= 2.44107819 RedQX1 iteration 7 Try 4 RMS(Cart)= 0.00044572 RMS(Int)= 0.16764530 XScale= 2.41220156 RedQX1 iteration 7 Try 5 RMS(Cart)= 0.00088485 RMS(Int)= 0.16488324 XScale= 2.35751314 RedQX1 iteration 7 Try 6 RMS(Cart)= 0.00087261 RMS(Int)= 0.16223208 XScale= 2.30676324 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00017208 RMS(Int)= 0.16171727 XScale= 2.29710238 RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00021447 RMS(Int)= 0.16107973 XScale= 2.28522173 RedQX1 iteration 8 Try 3 RMS(Cart)= 0.00028492 RMS(Int)= 0.16023973 XScale= 2.26970709 RedQX1 iteration 8 Try 4 RMS(Cart)= 0.00042535 RMS(Int)= 0.15900040 XScale= 2.24710083 RedQX1 iteration 8 Try 5 RMS(Cart)= 0.00084484 RMS(Int)= 0.15659091 XScale= 2.20409019 RedQX1 iteration 8 Try 6 RMS(Cart)= 0.00083394 RMS(Int)= 0.15427683 XScale= 2.16392139 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00016462 RMS(Int)= 0.15382711 XScale= 2.15624226 RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00020521 RMS(Int)= 0.15327011 XScale= 2.14678555 RedQX1 iteration 9 Try 3 RMS(Cart)= 0.00027268 RMS(Int)= 0.15253607 XScale= 2.13441433 RedQX1 iteration 9 Try 4 RMS(Cart)= 0.00040722 RMS(Int)= 0.15145283 XScale= 2.11634357 RedQX1 iteration 9 Try 5 RMS(Cart)= 0.00080921 RMS(Int)= 0.14934609 XScale= 2.08181468 RedQX1 iteration 9 Try 6 RMS(Cart)= 0.00079946 RMS(Int)= 0.14732140 XScale= 2.04937857 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00015796 RMS(Int)= 0.14692761 XScale= 2.04315393 RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00019694 RMS(Int)= 0.14643979 XScale= 2.03547869 RedQX1 iteration 10 Try 3 RMS(Cart)= 0.00026176 RMS(Int)= 0.14579679 XScale= 2.02542182 RedQX1 iteration 10 Try 4 RMS(Cart)= 0.00039102 RMS(Int)= 0.14484764 XScale= 2.01069868 RedQX1 iteration 10 Try 5 RMS(Cart)= 0.00077735 RMS(Int)= 0.14300098 XScale= 1.98245770 RedQX1 iteration 10 Try 6 RMS(Cart)= 0.00076861 RMS(Int)= 0.14122501 XScale= 1.95578998 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00015199 RMS(Int)= 0.14087934 XScale= 1.95065490 RedQX1 iteration 11 Try 2 RMS(Cart)= 0.00018953 RMS(Int)= 0.14045105 XScale= 1.94431598 RedQX1 iteration 11 Try 3 RMS(Cart)= 0.00025196 RMS(Int)= 0.13988640 XScale= 1.93599815 RedQX1 iteration 11 Try 4 RMS(Cart)= 0.00037649 RMS(Int)= 0.13905268 XScale= 1.92379663 RedQX1 iteration 11 Try 5 RMS(Cart)= 0.00074877 RMS(Int)= 0.13742999 XScale= 1.90031219 RedQX1 iteration 11 Try 6 RMS(Cart)= 0.00074089 RMS(Int)= 0.13586842 XScale= 1.87803366 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00014662 RMS(Int)= 0.13556427 XScale= 1.87373086 RedQX1 iteration 12 Try 2 RMS(Cart)= 0.00018286 RMS(Int)= 0.13518737 XScale= 1.86841400 RedQX1 iteration 12 Try 3 RMS(Cart)= 0.00024314 RMS(Int)= 0.13469038 XScale= 1.86142843 RedQX1 iteration 12 Try 4 RMS(Cart)= 0.00036341 RMS(Int)= 0.13395639 XScale= 1.85116306 RedQX1 iteration 12 Try 5 RMS(Cart)= 0.00072301 RMS(Int)= 0.13252732 XScale= 1.83134518 RedQX1 iteration 12 Try 6 RMS(Cart)= 0.00071589 RMS(Int)= 0.13115133 XScale= 1.81246823 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00014177 RMS(Int)= 0.13088317 XScale= 1.80881271 RedQX1 iteration 13 Try 2 RMS(Cart)= 0.00017684 RMS(Int)= 0.13055082 XScale= 1.80429167 RedQX1 iteration 13 Try 3 RMS(Cart)= 0.00023518 RMS(Int)= 0.13011251 XScale= 1.79834499 RedQX1 iteration 13 Try 4 RMS(Cart)= 0.00035158 RMS(Int)= 0.12946505 XScale= 1.78959257 RedQX1 iteration 13 Try 5 RMS(Cart)= 0.00069971 RMS(Int)= 0.12820412 XScale= 1.77265006 RedQX1 iteration 13 Try 6 RMS(Cart)= 0.00069325 RMS(Int)= 0.12698950 XScale= 1.75645368 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00013737 RMS(Int)= 0.12675268 XScale= 1.75330987 RedQX1 iteration 14 Try 2 RMS(Cart)= 0.00017138 RMS(Int)= 0.12645914 XScale= 1.74941864 RedQX1 iteration 14 Try 3 RMS(Cart)= 0.00022795 RMS(Int)= 0.12607195 XScale= 1.74429522 RedQX1 iteration 14 Try 4 RMS(Cart)= 0.00034085 RMS(Int)= 0.12549994 XScale= 1.73674400 RedQX1 iteration 14 Try 5 RMS(Cart)= 0.00067857 RMS(Int)= 0.12438574 XScale= 1.72209179 RedQX1 iteration 14 Try 6 RMS(Cart)= 0.00067268 RMS(Int)= 0.12331216 XScale= 1.70803989 RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00013337 RMS(Int)= 0.12310276 XScale= 1.70530663 RedQX1 iteration 15 Try 2 RMS(Cart)= 0.00016641 RMS(Int)= 0.12284318 XScale= 1.70192118 RedQX1 iteration 15 Try 3 RMS(Cart)= 0.00022138 RMS(Int)= 0.12250078 XScale= 1.69745971 RedQX1 iteration 15 Try 4 RMS(Cart)= 0.00033108 RMS(Int)= 0.12199487 XScale= 1.69087596 RedQX1 iteration 15 Try 5 RMS(Cart)= 0.00065930 RMS(Int)= 0.12100936 XScale= 1.67807379 RedQX1 iteration 15 Try 6 RMS(Cart)= 0.00065393 RMS(Int)= 0.12005965 XScale= 1.66576098 RedQX1 iteration 16 Try 1 RMS(Cart)= 0.00012972 RMS(Int)= 0.11987436 XScale= 1.66336152 RedQX1 iteration 16 Try 2 RMS(Cart)= 0.00016187 RMS(Int)= 0.11964466 XScale= 1.66038765 RedQX1 iteration 16 Try 3 RMS(Cart)= 0.00021537 RMS(Int)= 0.11934166 XScale= 1.65646545 RedQX1 iteration 16 Try 4 RMS(Cart)= 0.00032215 RMS(Int)= 0.11889396 XScale= 1.65067106 RedQX1 iteration 16 Try 5 RMS(Cart)= 0.00064169 RMS(Int)= 0.11802188 XScale= 1.63938234 RedQX1 iteration 16 Try 6 RMS(Cart)= 0.00063677 RMS(Int)= 0.11718148 XScale= 1.62849727 RedQX1 iteration 17 Try 1 RMS(Cart)= 0.00012638 RMS(Int)= 0.11701749 XScale= 1.62637248 RedQX1 iteration 17 Try 2 RMS(Cart)= 0.00015772 RMS(Int)= 0.11681421 XScale= 1.62373756 RedQX1 iteration 17 Try 3 RMS(Cart)= 0.00020987 RMS(Int)= 0.11654605 XScale= 1.62025990 RedQX1 iteration 17 Try 4 RMS(Cart)= 0.00031397 RMS(Int)= 0.11614985 XScale= 1.61511711 RedQX1 iteration 17 Try 5 RMS(Cart)= 0.00062554 RMS(Int)= 0.11537821 XScale= 1.60508071 RedQX1 iteration 17 Try 6 RMS(Cart)= 0.00062102 RMS(Int)= 0.11463475 XScale= 1.59538083 RedQX1 iteration 18 Try 1 RMS(Cart)= 0.00012331 RMS(Int)= 0.11448967 XScale= 1.59348454 RedQX1 iteration 18 Try 2 RMS(Cart)= 0.00015390 RMS(Int)= 0.11430984 XScale= 1.59113177 RedQX1 iteration 18 Try 3 RMS(Cart)= 0.00020481 RMS(Int)= 0.11407263 XScale= 1.58802450 RedQX1 iteration 18 Try 4 RMS(Cart)= 0.00030645 RMS(Int)= 0.11372220 XScale= 1.58342532 RedQX1 iteration 18 Try 5 RMS(Cart)= 0.00061069 RMS(Int)= 0.11303990 XScale= 1.57443591 RedQX1 iteration 18 Try 6 RMS(Cart)= 0.00060653 RMS(Int)= 0.11238277 XScale= 1.56572980 RedQX1 iteration 19 Try 1 RMS(Cart)= 0.00012048 RMS(Int)= 0.11225456 XScale= 1.56402546 RedQX1 iteration 19 Try 2 RMS(Cart)= 0.00015038 RMS(Int)= 0.11209564 XScale= 1.56190988 RedQX1 iteration 19 Try 3 RMS(Cart)= 0.00020015 RMS(Int)= 0.11188604 XScale= 1.55911423 RedQX1 iteration 19 Try 4 RMS(Cart)= 0.00029952 RMS(Int)= 0.11157647 XScale= 1.55497291 RedQX1 iteration 19 Try 5 RMS(Cart)= 0.00059700 RMS(Int)= 0.11097398 XScale= 1.54686710 RedQX1 iteration 19 Try 6 RMS(Cart)= 0.00059316 RMS(Int)= 0.11039406 XScale= 1.53900187 RedQX1 iteration 20 Try 1 RMS(Cart)= 0.00011787 RMS(Int)= 0.11028094 XScale= 1.53746024 RedQX1 iteration 20 Try 2 RMS(Cart)= 0.00014713 RMS(Int)= 0.11014075 XScale= 1.53554582 RedQX1 iteration 20 Try 3 RMS(Cart)= 0.00019585 RMS(Int)= 0.10995588 XScale= 1.53301466 RedQX1 iteration 20 Try 4 RMS(Cart)= 0.00029312 RMS(Int)= 0.10968292 XScale= 1.52926236 RedQX1 iteration 20 Try 5 RMS(Cart)= 0.00058435 RMS(Int)= 0.10915201 XScale= 1.52190863 RedQX1 iteration 20 Try 6 RMS(Cart)= 0.00058079 RMS(Int)= 0.10864142 XScale= 1.51476086 Old curvilinear step not converged, using linear step: SCX= 1.17D+00 DXMaxT= 3.00D+00 SCLim= 1.50D+00 Fact= 1.00D+00 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05151 -0.01288 -0.06058 -0.09316 -0.15268 2.89883 R2 3.17051 -0.00252 -0.01864 -0.03836 -0.05317 3.11734 R3 3.00907 -0.00911 0.00098 -0.02121 -0.02009 2.98898 R4 2.06453 -0.00046 -0.01054 -0.00359 0.02877 2.09330 R5 2.60029 -0.00578 -0.01486 -0.01640 -0.02978 2.57051 R6 2.71524 -0.01055 -0.02742 -0.04084 -0.06756 2.64769 R7 2.71831 -0.01119 -0.02556 -0.03865 -0.06416 2.65415 R8 2.04996 0.00138 0.01096 0.00996 0.02182 2.07178 R9 2.75042 -0.01573 -0.04003 -0.05525 -0.09312 2.65730 R10 2.59869 -0.01309 -0.02088 -0.03568 -0.05590 2.54280 R11 2.59725 -0.01311 -0.02132 -0.03572 -0.05680 2.54046 R12 2.71989 -0.01156 -0.02787 -0.04009 -0.06728 2.65261 R13 2.51150 -0.01104 -0.01856 -0.02770 -0.04423 2.46727 R14 2.70096 -0.01127 -0.02879 -0.03956 -0.06661 2.63435 R15 2.05558 0.00068 0.00963 0.00810 0.01785 2.07343 R16 2.51119 -0.01095 -0.01810 -0.02751 -0.04546 2.46572 R17 2.05563 0.00069 0.00960 0.00809 0.01830 2.07393 R18 2.59544 -0.00635 -0.01661 -0.01809 -0.03423 2.56122 R19 2.05011 0.00117 0.01086 0.00907 0.02058 2.07069 R20 2.84642 0.00106 -0.01880 -0.00723 -0.02206 2.82436 R21 2.91161 0.00047 -0.00081 -0.00185 -0.00014 2.91148 R22 2.93009 0.00307 -0.05743 -0.02787 -0.08471 2.84538 R23 2.06616 0.00153 0.01599 0.01186 0.02875 2.09491 R24 2.77501 -0.00333 -0.01661 -0.01912 -0.03428 2.74073 R25 2.06927 0.00125 0.01130 0.01000 0.02246 2.09173 R26 2.09111 -0.00005 0.00355 0.00183 0.00783 2.09894 R27 2.75644 -0.00665 -0.00322 -0.00854 -0.00914 2.74730 R28 1.92551 0.00004 0.00106 0.00068 0.00451 1.93002 R29 2.08628 0.00149 0.00873 0.00947 0.02503 2.11131 R30 2.06701 0.00114 0.01308 0.01129 0.02970 2.09670 R31 2.06906 0.00138 0.01346 0.01181 0.02559 2.09465 R32 2.06418 0.00139 0.01056 0.01075 0.02163 2.08581 A1 1.86008 0.00476 0.00902 0.03307 0.04205 1.90213 A2 1.63068 0.01071 -0.01506 0.03325 0.01815 1.64883 A3 1.51501 0.02189 0.01871 0.13316 0.14483 1.65983 A4 1.66147 0.00300 0.00679 0.01058 0.02052 1.68198 A5 1.48111 0.00488 -0.00590 0.02962 0.02455 1.50567 A6 3.13690 -0.03735 -0.00417 -0.19064 -0.19348 2.94342 A7 2.17575 0.00791 0.01239 0.03449 0.04812 2.22388 A8 1.97362 -0.00497 0.00469 -0.01598 -0.01177 1.96185 A9 2.12479 -0.00297 -0.01706 -0.01908 -0.03678 2.08801 A10 2.07107 0.00123 0.01355 0.01295 0.02675 2.09782 A11 2.14752 -0.00028 -0.00444 -0.00712 -0.01176 2.13577 A12 2.06446 -0.00095 -0.00913 -0.00579 -0.01499 2.04947 A13 2.08704 0.00078 -0.00230 0.00023 -0.00243 2.08462 A14 2.08488 -0.00139 0.00614 0.00295 0.00907 2.09395 A15 2.11126 0.00061 -0.00379 -0.00316 -0.00674 2.10452 A16 2.11154 0.00099 0.00016 -0.00014 0.00017 2.11170 A17 2.08868 0.00084 -0.00113 -0.00017 -0.00098 2.08770 A18 2.08277 -0.00183 0.00103 0.00032 0.00088 2.08365 A19 2.02794 -0.00025 0.00638 0.00837 0.01399 2.04192 A20 2.14399 -0.00067 -0.00570 -0.00781 -0.01303 2.13096 A21 2.04384 0.00034 0.00516 0.00509 0.00976 2.05360 A22 2.09531 0.00033 0.00060 0.00278 0.00331 2.09862 A23 2.14383 -0.00049 -0.00430 -0.00633 -0.01109 2.13275 A24 2.09519 0.00025 -0.00040 0.00210 0.00220 2.09740 A25 2.04411 0.00024 0.00474 0.00428 0.00893 2.05304 A26 2.02780 -0.00018 0.00741 0.00909 0.01655 2.04435 A27 2.07371 -0.00003 0.00414 0.00313 0.00645 2.08016 A28 2.05584 0.00034 0.00056 0.00561 0.00641 2.06225 A29 2.15338 -0.00031 -0.00433 -0.00857 -0.01261 2.14077 A30 2.11983 0.00013 0.00333 0.00317 0.00749 2.12733 A31 1.85592 0.00210 0.01959 0.01920 0.03647 1.89239 A32 2.30652 -0.00222 -0.02128 -0.02167 -0.04306 2.26346 A33 1.91294 -0.00248 0.04402 0.01758 0.05932 1.97225 A34 1.77001 0.00031 -0.03593 -0.01799 -0.05390 1.71611 A35 2.00205 0.00099 -0.00246 -0.00293 -0.00542 1.99662 A36 1.96756 0.00212 -0.02865 -0.01558 -0.04401 1.92355 A37 1.89809 0.00081 0.00310 0.00845 0.01235 1.91043 A38 1.91249 -0.00170 0.01702 0.00812 0.02481 1.93730 A39 1.89270 0.00172 -0.01346 -0.00085 -0.01533 1.87736 A40 1.88981 0.00128 -0.00903 0.00459 -0.00489 1.88492 A41 1.91348 -0.00155 0.02612 0.00546 0.03273 1.94621 A42 1.89241 -0.00138 0.00380 -0.00053 0.00390 1.89631 A43 2.00041 -0.00069 -0.01587 -0.01495 -0.03081 1.96961 A44 1.87222 0.00072 0.00859 0.00725 0.01503 1.88725 A45 1.93893 -0.00479 0.03620 0.01072 0.04795 1.98687 A46 1.91247 0.00077 0.01801 0.01242 0.03040 1.94287 A47 1.90831 0.00265 -0.02004 -0.00316 -0.02694 1.88137 A48 2.00930 -0.00171 -0.02135 -0.02528 -0.04960 1.95970 A49 1.78912 0.00386 0.02948 0.03356 0.06466 1.85378 A50 1.91892 0.00005 0.01872 0.02055 0.03712 1.95605 A51 1.96812 -0.00241 -0.00350 -0.01301 -0.01599 1.95213 A52 1.91246 0.00102 -0.01685 -0.00574 -0.02095 1.89150 A53 1.85746 -0.00066 -0.00146 -0.00650 -0.00932 1.84814 A54 1.83372 -0.01040 0.03054 -0.01789 0.01190 1.84562 A55 1.94735 0.00189 -0.00015 -0.00132 -0.00084 1.94651 A56 1.93984 0.00447 -0.00243 0.01863 0.01624 1.95608 A57 1.88521 0.00346 -0.02115 0.00091 -0.01954 1.86567 A58 1.97600 0.00313 -0.01565 0.00519 -0.01072 1.96529 A59 1.88200 -0.00247 0.00821 -0.00590 0.00150 1.88350 D1 2.01584 -0.00158 -0.04038 -0.03029 -0.07410 1.94174 D2 -1.26803 -0.00216 -0.04170 -0.03691 -0.08130 -1.34933 D3 -2.58382 0.00529 -0.03689 -0.00591 -0.04172 -2.62554 D4 0.41550 0.00472 -0.03822 -0.01252 -0.04892 0.36658 D5 0.55548 -0.01296 -0.03894 -0.09907 -0.14614 0.40934 D6 -2.72839 -0.01353 -0.04026 -0.10568 -0.15333 -2.88172 D7 0.47128 0.00008 0.04960 0.03283 0.08423 0.55551 D8 2.61467 -0.00118 0.05426 0.02589 0.07971 2.69438 D9 -1.69858 -0.00003 0.07310 0.04297 0.12021 -1.57838 D10 -1.18941 -0.01265 0.06229 -0.00924 0.05246 -1.13695 D11 0.95399 -0.01391 0.06694 -0.01618 0.04794 1.00192 D12 2.92392 -0.01275 0.08579 0.00090 0.08844 3.01235 D13 1.95679 0.02401 0.06639 0.17787 0.24137 2.19816 D14 -2.18300 0.02275 0.07105 0.17093 0.23684 -1.94615 D15 -0.21307 0.02390 0.08989 0.18801 0.27735 0.06428 D16 -0.70841 -0.00236 0.00325 -0.00047 0.00137 -0.70704 D17 1.33008 -0.00333 -0.00429 -0.01041 -0.01538 1.31470 D18 -2.85180 -0.00211 0.00439 -0.00605 -0.00274 -2.85454 D19 1.15913 0.00392 0.01133 0.03759 0.04841 1.20754 D20 -3.08557 0.00296 0.00379 0.02765 0.03166 -3.05391 D21 -0.98426 0.00417 0.01247 0.03201 0.04430 -0.93996 D22 2.94254 0.00033 2.05554 0.01561 0.06106 3.00359 D23 -1.30216 -0.00064 2.04800 0.00567 0.04431 -1.25785 D24 0.79915 0.00058 2.05668 0.01003 0.05694 0.85610 D25 3.01957 0.00040 -0.00187 -0.00091 -0.00129 3.01828 D26 -0.10431 -0.00017 -0.00036 -0.00355 -0.00145 -0.10576 D27 0.03198 0.00107 -0.00241 0.00548 0.00377 0.03575 D28 -3.09191 0.00050 -0.00090 0.00284 0.00362 -3.08829 D29 -3.05955 -0.00102 0.00876 0.00484 0.01183 -3.04771 D30 0.04141 -0.00086 0.03450 0.01987 0.05525 0.09666 D31 -0.05553 -0.00056 0.01015 0.00339 0.01291 -0.04261 D32 3.04543 -0.00040 0.03589 0.01841 0.05634 3.10176 D33 0.00868 -0.00087 -0.00582 -0.01029 -0.01685 -0.00817 D34 -3.13506 -0.00041 0.00238 -0.00206 0.00018 -3.13488 D35 3.13342 -0.00032 -0.00722 -0.00781 -0.01670 3.11672 D36 -0.01033 0.00014 0.00098 0.00042 0.00034 -0.00999 D37 3.13523 0.00042 0.00387 0.00594 0.00981 -3.13814 D38 -0.02795 0.00018 0.00681 0.00671 0.01382 -0.01414 D39 -0.00418 -0.00005 -0.00452 -0.00242 -0.00734 -0.01152 D40 3.11582 -0.00029 -0.00158 -0.00166 -0.00334 3.11248 D41 -3.13923 -0.00027 0.00493 -0.00353 0.00135 -3.13788 D42 0.00018 0.00020 0.01326 0.00482 0.01859 0.01876 D43 0.00597 -0.00020 -0.00749 -0.00232 -0.00989 -0.00393 D44 -3.11411 0.00001 -0.01039 -0.00307 -0.01386 -3.12797 D45 0.00607 0.00029 0.00051 0.00183 0.00206 0.00813 D46 -3.11220 0.00024 -0.01242 -0.00553 -0.01938 -3.13158 D47 3.12643 0.00009 0.00339 0.00258 0.00599 3.13242 D48 0.00816 0.00003 -0.00954 -0.00478 -0.01545 -0.00729 D49 -0.00420 0.00029 0.01059 0.00457 0.01566 0.01146 D50 -3.13549 -0.00016 0.00544 -0.00219 0.00394 -3.13155 D51 0.00033 -0.00013 -0.00151 -0.00215 -0.00421 -0.00388 D52 -3.13052 -0.00051 -0.00583 -0.00780 -0.01497 3.13770 D53 3.13133 0.00033 0.00382 0.00482 0.00784 3.13917 D54 0.00048 -0.00005 -0.00050 -0.00083 -0.00291 -0.00244 D55 0.00171 -0.00013 -0.01065 -0.00274 -0.01330 -0.01160 D56 3.13285 0.00024 -0.00649 0.00275 -0.00285 3.13000 D57 0.03453 -0.00004 -0.00820 -0.00631 -0.01444 0.02010 D58 -3.05444 -0.00038 -0.04387 -0.02710 -0.07048 -3.12493 D59 -3.13176 0.00003 0.00563 0.00170 0.00830 -3.12347 D60 0.06244 -0.00032 -0.03004 -0.01909 -0.04775 0.01469 D61 1.58252 -0.00004 -0.05167 -0.03608 -0.09341 1.48910 D62 -0.50082 -0.00156 -0.02033 -0.01643 -0.03808 -0.53891 D63 -2.56000 -0.00019 -0.01659 -0.01346 -0.03228 -2.59228 D64 -1.60584 0.00024 -0.02027 -0.01778 -0.04358 -1.64942 D65 2.59401 -0.00127 0.01107 0.00188 0.01175 2.60576 D66 0.53483 0.00009 0.01481 0.00484 0.01756 0.55239 D67 -0.94454 0.00105 0.04757 0.02651 0.07696 -0.86758 D68 1.10546 0.00105 0.03949 0.02792 0.07073 1.17619 D69 -3.14041 0.00178 0.05891 0.04219 0.10456 -3.03584 D70 1.01280 0.00112 0.01527 0.00645 0.02029 1.03308 D71 3.06280 0.00112 0.00720 0.00787 0.01405 3.07685 D72 -1.18307 0.00186 0.02662 0.02214 0.04788 -1.13518 D73 3.13739 0.00093 0.02020 0.01243 0.03109 -3.11470 D74 -1.09580 0.00093 0.01213 0.01384 0.02486 -1.07094 D75 0.94152 0.00166 0.03155 0.02811 0.05869 1.00022 D76 0.79741 -0.00183 0.00124 -0.01301 -0.01024 0.78716 D77 -1.28315 -0.00028 -0.00463 -0.00257 -0.00580 -1.28895 D78 2.91732 -0.00145 0.00983 0.00100 0.01149 2.92880 D79 -1.24654 -0.00004 -0.01606 -0.01638 -0.03173 -1.27827 D80 2.95609 0.00151 -0.02192 -0.00594 -0.02729 2.92880 D81 0.87337 0.00034 -0.00747 -0.00237 -0.01000 0.86337 D82 2.92022 -0.00129 -0.01311 -0.02244 -0.03480 2.88543 D83 0.83967 0.00026 -0.01898 -0.01200 -0.03035 0.80931 D84 -1.24305 -0.00091 -0.00452 -0.00843 -0.01307 -1.25612 D85 -0.89100 0.00166 -0.02655 -0.00169 -0.02880 -0.91981 D86 -3.00148 0.00092 -0.03545 -0.01289 -0.04902 -3.05050 D87 -2.93934 -0.00005 -0.01043 -0.00639 -0.01680 -2.95613 D88 1.23337 -0.00079 -0.01932 -0.01759 -0.03701 1.19636 D89 1.25309 0.00047 -0.01392 -0.00559 -0.01886 1.23423 D90 -0.85739 -0.00027 -0.02281 -0.01679 -0.03908 -0.89646 D91 1.08926 0.00193 -0.01912 -0.00843 -0.02619 1.06308 D92 -0.95528 -0.00013 -0.04019 -0.02488 -0.06386 -1.01914 D93 -3.02067 0.00154 -0.02455 -0.00469 -0.02935 -3.05002 D94 -3.08100 0.00158 0.01333 0.01188 0.02518 -3.05582 D95 1.15764 -0.00049 -0.00774 -0.00456 -0.01249 1.14515 D96 -0.90775 0.00118 0.00790 0.01563 0.02202 -0.88573 Item Value Threshold Converged? Maximum Force 0.037347 0.000450 NO RMS Force 0.006051 0.000300 NO Maximum Displacement 0.233673 0.001800 NO RMS Displacement 0.058698 0.001200 NO Predicted change in Energy=-2.383143D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087337 0.185095 -0.038566 2 6 0 -0.029664 0.000844 1.483232 3 6 0 1.080653 -0.067064 2.266099 4 6 0 0.958267 -0.090341 3.665076 5 6 0 -0.320072 -0.032879 4.248085 6 7 0 -0.473173 -0.049132 5.583591 7 6 0 0.613245 -0.124762 6.303750 8 6 0 1.881820 -0.172978 5.727785 9 7 0 2.059937 -0.149756 4.435405 10 1 0 2.774363 -0.232663 6.363595 11 1 0 0.500475 -0.148524 7.394896 12 6 0 -1.453713 0.064050 3.425993 13 6 0 -1.293932 0.090921 2.080376 14 6 0 -2.319673 0.207184 0.999574 15 6 0 -2.767904 -1.158764 0.445506 16 7 0 -1.572355 -1.917172 0.130960 17 6 0 -0.636513 -1.209537 -0.727532 18 1 0 -1.104152 -0.914746 -1.698446 19 1 0 0.191735 -1.900805 -0.986765 20 1 0 -1.803034 -2.802970 -0.322085 21 1 0 -3.322052 -1.686969 1.244965 22 1 0 -3.446340 -1.041924 -0.426129 23 6 0 -1.481326 0.932226 -0.019568 24 1 0 -1.377639 1.977767 0.333615 25 1 0 -1.952844 0.956021 -1.017264 26 1 0 -3.211770 0.803885 1.277168 27 1 0 -2.437425 0.116890 3.905799 28 1 0 2.093635 -0.089283 1.847371 29 1 0 0.930958 -0.209454 -0.224214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533997 0.000000 3 C 2.596010 1.360256 0.000000 4 C 3.858254 2.396824 1.404513 0.000000 5 C 4.298495 2.780267 2.427234 1.406183 0.000000 6 N 5.640247 4.124578 3.663393 2.394038 1.344352 7 C 6.388412 4.864823 4.065025 2.661358 2.259488 8 C 6.103819 4.658349 3.554766 2.261537 2.656590 9 N 4.973865 3.620006 2.381538 1.345591 2.390228 10 H 7.025064 5.633386 4.436840 3.255835 3.753774 11 H 7.464126 5.937266 5.162150 3.758259 3.254088 12 C 3.726232 2.409612 2.790261 2.428713 1.403700 13 C 2.440216 1.401095 2.387070 2.759806 2.379641 14 C 2.462021 2.349604 3.638889 4.235364 3.822153 15 C 3.037387 3.149527 4.395197 5.038999 4.660376 16 N 2.579446 2.808438 3.875587 4.715012 4.697818 17 C 1.649626 2.592444 3.635345 4.805303 5.122638 18 H 2.235792 3.480791 4.605384 5.805221 6.062483 19 H 2.308233 3.125088 3.838477 5.050246 5.581644 20 H 3.457243 3.776954 4.743367 5.557031 5.546082 21 H 3.951639 3.707466 4.801106 5.169844 4.557041 22 H 3.597038 4.050519 5.356502 6.086381 5.713143 23 C 1.581699 2.287620 3.575835 4.535842 4.526897 24 H 2.239882 2.654596 3.736179 4.564227 4.525950 25 H 2.243277 3.295977 4.585769 5.611929 5.600693 26 H 3.446177 3.288333 4.490148 4.887837 4.229473 27 H 4.591904 3.417544 3.885785 3.410515 2.150064 28 H 2.896322 2.156182 1.096339 2.143156 3.404789 29 H 1.107727 1.970379 2.498869 3.891210 4.647334 6 7 8 9 10 6 N 0.000000 7 C 1.305624 0.000000 8 C 2.362651 1.394038 0.000000 9 N 2.783003 2.363103 1.304803 0.000000 10 H 3.344934 2.164637 1.097474 2.057958 0.000000 11 H 2.058809 1.097214 2.165171 3.345222 2.498245 12 C 2.372656 3.548162 4.059583 3.662017 5.156954 13 C 3.600803 4.639045 4.843412 4.105183 5.916223 14 C 4.948583 6.070130 6.336643 5.577932 7.410491 15 C 5.735590 6.842540 7.105926 6.343930 8.160770 16 N 5.867620 6.789177 6.804263 5.903013 7.783140 17 C 6.418995 7.223404 7.006253 5.920296 7.929215 18 H 7.360400 8.222450 8.038356 6.944120 8.972437 19 H 6.858599 7.515558 7.136313 5.996356 7.967462 20 H 6.650501 7.544064 7.556185 6.678009 8.500433 21 H 5.442637 6.596845 7.033358 6.442650 8.092073 22 H 6.778060 7.912819 8.186270 7.399295 9.244047 23 C 5.777095 6.744539 6.750133 5.792928 7.759679 24 H 5.699880 6.635267 6.659344 5.759164 7.647600 25 H 6.838936 7.832634 7.840598 6.859793 8.845142 26 H 5.174247 6.384329 6.834246 6.218906 7.923380 27 H 2.588597 3.887822 4.696758 4.536282 5.772840 28 H 4.533151 4.695970 3.887092 2.588960 4.569489 29 H 5.977282 6.536240 6.027584 4.794811 6.840900 11 12 13 14 15 11 H 0.000000 12 C 4.429021 0.000000 13 C 5.614388 1.355337 0.000000 14 C 6.998564 2.580287 1.494588 0.000000 15 C 7.745767 3.479321 2.531226 1.540687 0.000000 16 N 7.758190 3.846630 2.812504 2.413682 1.450331 17 C 8.269965 4.420590 3.163501 2.796966 2.433397 18 H 9.265570 5.228778 3.914956 3.164733 2.724729 19 H 8.568433 5.102998 3.947345 3.833579 3.370681 20 H 8.479624 4.731798 3.795472 3.327871 2.055136 21 H 7.402714 3.363575 2.823486 2.157033 1.106894 22 H 8.805904 4.475778 3.492674 2.205058 1.110709 23 C 7.750473 3.553362 2.269950 1.505710 2.498763 24 H 7.609870 3.637431 2.572619 2.113266 3.432664 25 H 8.831943 4.559307 3.282976 2.182420 2.697468 26 H 7.219033 2.873251 2.198082 1.108579 2.177307 27 H 4.568971 1.095762 2.154164 2.910010 3.702720 28 H 5.772062 3.885774 3.400349 4.503770 5.171419 29 H 7.631505 4.368693 3.217374 3.498264 3.877022 16 17 18 19 20 16 N 0.000000 17 C 1.453808 0.000000 18 H 2.137942 1.117256 0.000000 19 H 2.088442 1.109527 1.777112 0.000000 20 H 1.021323 2.015983 2.438892 2.287970 0.000000 21 H 2.086969 3.366126 3.765512 4.168099 2.451228 22 H 2.142014 2.830912 2.668484 3.779891 2.410925 23 C 2.854823 2.408749 2.524322 3.429384 3.761210 24 H 3.905065 3.440088 3.545518 4.387443 4.844207 25 H 3.117439 2.550747 2.164269 3.572339 3.825667 26 H 3.377221 3.834662 4.031132 4.901488 4.189456 27 H 4.374376 5.144944 5.852303 5.909379 5.177165 28 H 4.441478 3.916479 4.845622 3.864086 5.220600 29 H 3.051070 1.926256 2.610071 1.997149 3.769697 21 22 23 24 25 21 H 0.000000 22 H 1.795574 0.000000 23 C 3.442019 2.814932 0.000000 24 H 4.247539 3.738351 1.108442 0.000000 25 H 3.738690 2.563544 1.103763 1.788770 0.000000 26 H 2.493501 2.522550 2.166202 2.373252 2.621537 27 H 3.334143 4.596342 4.121578 4.164914 5.017520 28 H 5.678482 6.063634 4.160444 4.314383 5.066832 29 H 4.735993 4.460327 2.676646 3.228735 3.209918 26 27 28 29 26 H 0.000000 27 H 2.825115 0.000000 28 H 5.410194 4.980978 0.000000 29 H 4.521416 5.339430 2.378597 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 2.016034 -1.313631 0.648312 2 6 0 0.633609 -0.730548 0.328845 3 6 0 -0.535638 -1.409587 0.180306 4 6 0 -1.744916 -0.710391 0.033917 5 6 0 -1.736906 0.695649 0.052255 6 7 0 -2.876530 1.396175 -0.081179 7 6 0 -3.978433 0.712188 -0.231589 8 6 0 -3.989468 -0.681773 -0.241246 9 7 0 -2.899918 -1.386628 -0.104960 10 1 0 -4.934809 -1.225040 -0.366304 11 1 0 -4.913842 1.273071 -0.351174 12 6 0 -0.524878 1.380147 0.233425 13 6 0 0.620153 0.669610 0.378267 14 6 0 2.018571 1.147926 0.600611 15 6 0 2.823787 1.282336 -0.706016 16 7 0 2.667878 0.044485 -1.445527 17 6 0 2.988037 -1.145298 -0.673860 18 1 0 4.036700 -1.121661 -0.289142 19 1 0 2.931414 -2.024952 -1.347695 20 1 0 3.249365 0.037798 -2.285127 21 1 0 2.380690 2.106300 -1.297594 22 1 0 3.886852 1.533835 -0.505227 23 6 0 2.523394 -0.020596 1.404895 24 1 0 2.072050 0.063722 2.413767 25 1 0 3.620883 -0.012402 1.522128 26 1 0 2.093580 2.090514 1.179273 27 1 0 -0.547582 2.475493 0.253351 28 1 0 -0.583016 -2.504892 0.185147 29 1 0 1.787629 -2.326198 0.261532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4664928 0.3586955 0.3247156 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 1066.5556067927 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= 2.88D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-13362/385243/Gau-17905.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999764 0.021698 0.001051 0.000845 Ang= 2.49 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. 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) = -667.368435778 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0087 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 -0.033200734 -0.092764013 0.040785040 2 6 0.009050765 0.001238828 -0.006521395 3 6 0.022063070 -0.002745875 -0.012266452 4 6 0.004756993 -0.000455053 -0.003057875 5 6 -0.007044029 0.001112578 0.003529082 6 7 -0.016096299 0.000643718 0.010783644 7 6 -0.005604043 -0.000564248 0.021243831 8 6 0.019476910 -0.001157226 0.010380597 9 7 0.018930055 -0.001493252 -0.007549329 10 1 -0.003475749 0.000539408 -0.002991653 11 1 0.000110759 0.000240301 -0.004500777 12 6 -0.021419121 -0.000087842 0.007545066 13 6 -0.016445733 -0.009550036 0.006345840 14 6 -0.013378023 -0.001939284 0.000796372 15 6 -0.002721431 -0.004845628 0.011337016 16 7 0.004832538 -0.014108459 -0.006852469 17 6 -0.002695613 -0.001535148 0.002023675 18 1 0.006369039 0.001177980 0.003602163 19 1 -0.004877369 0.005004848 0.005726587 20 1 -0.002647035 0.000685888 0.004891458 21 1 0.001254334 0.000800021 -0.006568878 22 1 0.000875896 0.005106758 0.003344513 23 6 0.019693985 0.058267902 -0.045845781 24 1 0.001085420 -0.004015361 -0.006800727 25 1 0.003506758 0.002459670 0.003733730 26 1 0.007219103 -0.003782056 -0.001597252 27 1 0.005243952 -0.000017261 -0.002417259 28 1 -0.004934751 0.000045495 0.001858163 29 1 0.010070353 0.061737348 -0.030956928 ------------------------------------------------------------------- Cartesian Forces: Max 0.092764013 RMS 0.017557955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039217787 RMS 0.007892760 Search for a local minimum. Step number 8 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 7 8 DE= -2.34D-02 DEPred=-2.38D-02 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 7.50D-01 DXNew= 5.0454D+00 2.2512D+00 Trust test= 9.82D-01 RLast= 7.50D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00356 0.00912 0.01099 0.01381 0.01544 Eigenvalues --- 0.01935 0.02060 0.02196 0.02805 0.02829 Eigenvalues --- 0.02854 0.02868 0.02909 0.02923 0.03019 Eigenvalues --- 0.03119 0.03183 0.03449 0.03769 0.04314 Eigenvalues --- 0.04449 0.05052 0.05339 0.05698 0.05814 Eigenvalues --- 0.06468 0.07165 0.07386 0.07687 0.08538 Eigenvalues --- 0.08833 0.09229 0.09638 0.10340 0.11174 Eigenvalues --- 0.11925 0.14440 0.15931 0.15998 0.16000 Eigenvalues --- 0.16006 0.17471 0.20129 0.22371 0.23044 Eigenvalues --- 0.23404 0.23852 0.24097 0.24465 0.24784 Eigenvalues --- 0.25004 0.25736 0.28380 0.29430 0.31195 Eigenvalues --- 0.31458 0.31699 0.31945 0.32000 0.32026 Eigenvalues --- 0.32037 0.32202 0.32925 0.33252 0.33268 Eigenvalues --- 0.33295 0.34175 0.36689 0.38937 0.44282 Eigenvalues --- 0.45001 0.50314 0.51479 0.54771 0.56059 Eigenvalues --- 0.56633 0.68195 0.69959 0.73891 0.77228 Eigenvalues --- 1.00228 RFO step: Lambda=-2.68547723D-02 EMin= 3.56095915D-03 Quartic linear search produced a step of 0.09675. Iteration 1 RMS(Cart)= 0.03537152 RMS(Int)= 0.02046561 Iteration 2 RMS(Cart)= 0.00753526 RMS(Int)= 0.00531589 Iteration 3 RMS(Cart)= 0.00071884 RMS(Int)= 0.00527013 Iteration 4 RMS(Cart)= 0.00001751 RMS(Int)= 0.00527009 Iteration 5 RMS(Cart)= 0.00000073 RMS(Int)= 0.00527009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89883 0.00694 -0.01477 -0.01889 -0.03017 2.86867 R2 3.11734 -0.00124 -0.00514 -0.00706 -0.01481 3.10253 R3 2.98898 -0.00177 -0.00194 -0.01415 -0.01507 2.97391 R4 2.09330 -0.00755 0.00278 -0.00279 0.00000 2.09330 R5 2.57051 0.01461 -0.00288 0.00525 0.00316 2.57367 R6 2.64769 0.01896 -0.00654 0.00751 -0.00261 2.64507 R7 2.65415 0.01702 -0.00621 0.00273 -0.00344 2.65070 R8 2.07178 -0.00527 0.00211 -0.00195 0.00016 2.07194 R9 2.65730 0.02620 -0.00901 0.00937 -0.00046 2.65684 R10 2.54280 0.01745 -0.00541 0.00105 -0.00434 2.53845 R11 2.54046 0.01866 -0.00549 0.00157 -0.00396 2.53650 R12 2.65261 0.01861 -0.00651 0.00383 -0.00351 2.64909 R13 2.46727 0.01630 -0.00428 0.00254 -0.00175 2.46552 R14 2.63435 0.02177 -0.00644 0.00786 0.00144 2.63579 R15 2.07343 -0.00449 0.00173 -0.00228 -0.00056 2.07288 R16 2.46572 0.01670 -0.00440 0.00224 -0.00212 2.46360 R17 2.07393 -0.00459 0.00177 -0.00226 -0.00049 2.07343 R18 2.56122 0.01628 -0.00331 0.00626 0.00295 2.56416 R19 2.07069 -0.00577 0.00199 -0.00267 -0.00068 2.07001 R20 2.82436 0.01219 -0.00213 0.01739 0.00808 2.83245 R21 2.91148 0.00122 -0.00001 0.00741 0.00991 2.92139 R22 2.84538 0.03093 -0.00819 0.03847 0.03225 2.87763 R23 2.09491 -0.00824 0.00278 -0.00358 -0.00080 2.09412 R24 2.74073 0.00496 -0.00332 0.00266 0.00194 2.74267 R25 2.09173 -0.00576 0.00217 -0.00289 -0.00071 2.09101 R26 2.09894 -0.00262 0.00076 -0.00061 0.00015 2.09909 R27 2.74730 0.00050 -0.00088 -0.00541 -0.00379 2.74350 R28 1.93002 -0.00217 0.00044 -0.00124 -0.00080 1.92922 R29 2.11131 -0.00548 0.00242 -0.00301 -0.00059 2.11072 R30 2.09670 -0.00810 0.00287 -0.00440 -0.00152 2.09518 R31 2.09465 -0.00585 0.00248 -0.00135 0.00112 2.09577 R32 2.08581 -0.00482 0.00209 -0.00296 -0.00087 2.08494 A1 1.90213 -0.00521 0.00407 -0.00732 -0.00329 1.89883 A2 1.64883 0.01649 0.00176 0.02363 0.01633 1.66516 A3 1.65983 0.01632 0.01401 0.06469 0.05175 1.71158 A4 1.68198 0.00344 0.00198 0.04155 0.05273 1.73471 A5 1.50567 0.00707 0.00238 0.05116 0.08447 1.59013 A6 2.94342 -0.03922 -0.01872 -0.14289 -0.16369 2.77974 A7 2.22388 0.00248 0.00466 0.01851 0.01972 2.24360 A8 1.96185 -0.00595 -0.00114 -0.01459 -0.01011 1.95174 A9 2.08801 0.00348 -0.00356 0.00034 -0.00596 2.08205 A10 2.09782 -0.00259 0.00259 -0.00199 0.00200 2.09982 A11 2.13577 0.00113 -0.00114 0.00156 -0.00029 2.13548 A12 2.04947 0.00147 -0.00145 0.00054 -0.00161 2.04786 A13 2.08462 0.00081 -0.00023 0.00215 0.00179 2.08641 A14 2.09395 -0.00150 0.00088 -0.00374 -0.00273 2.09122 A15 2.10452 0.00068 -0.00065 0.00156 0.00088 2.10540 A16 2.11170 -0.00063 0.00002 0.00078 0.00115 2.11286 A17 2.08770 -0.00090 -0.00010 0.00033 -0.00074 2.08696 A18 2.08365 0.00153 0.00009 -0.00107 -0.00039 2.08326 A19 2.04192 -0.00116 0.00135 -0.00240 -0.00124 2.04068 A20 2.13096 0.00133 -0.00126 0.00126 -0.00007 2.13089 A21 2.05360 -0.00104 0.00094 -0.00132 -0.00035 2.05325 A22 2.09862 -0.00030 0.00032 0.00005 0.00040 2.09903 A23 2.13275 0.00129 -0.00107 0.00133 0.00023 2.13298 A24 2.09740 -0.00021 0.00021 -0.00022 0.00000 2.09740 A25 2.05304 -0.00108 0.00086 -0.00111 -0.00024 2.05280 A26 2.04435 -0.00152 0.00160 -0.00256 -0.00101 2.04334 A27 2.08016 -0.00129 0.00062 -0.00259 -0.00219 2.07797 A28 2.06225 0.00053 0.00062 0.00155 0.00226 2.06452 A29 2.14077 0.00077 -0.00122 0.00105 -0.00008 2.14070 A30 2.12733 0.00048 0.00072 0.00204 0.00524 2.13257 A31 1.89239 -0.00483 0.00353 -0.00058 0.00003 1.89243 A32 2.26346 0.00435 -0.00417 -0.00146 -0.00528 2.25818 A33 1.97225 -0.00857 0.00574 -0.00427 0.00221 1.97446 A34 1.71611 0.00858 -0.00521 -0.00252 -0.00778 1.70832 A35 1.99662 -0.00004 -0.00052 -0.00553 -0.00738 1.98924 A36 1.92355 0.00310 -0.00426 0.01386 0.00889 1.93244 A37 1.91043 0.00178 0.00119 0.00334 0.00556 1.91599 A38 1.93730 -0.00432 0.00240 -0.00463 -0.00231 1.93499 A39 1.87736 0.00458 -0.00148 0.00032 -0.00220 1.87517 A40 1.88492 0.00265 -0.00047 0.00450 0.00273 1.88765 A41 1.94621 -0.00706 0.00317 -0.00517 -0.00024 1.94597 A42 1.89631 -0.00288 0.00038 -0.00363 -0.00297 1.89334 A43 1.96961 0.00253 -0.00298 0.00250 -0.00020 1.96941 A44 1.88725 0.00025 0.00145 0.00160 0.00291 1.89016 A45 1.98687 -0.01082 0.00464 -0.01123 -0.00195 1.98492 A46 1.94287 0.00033 0.00294 0.00884 0.01298 1.95585 A47 1.88137 0.00723 -0.00261 0.01332 0.00731 1.88868 A48 1.95970 0.00705 -0.00480 0.00859 -0.00004 1.95966 A49 1.85378 -0.00450 0.00626 0.00671 0.01165 1.86543 A50 1.95605 -0.00339 0.00359 -0.00344 0.00347 1.95952 A51 1.95213 -0.00001 -0.00155 -0.00171 -0.00074 1.95139 A52 1.89150 -0.00130 -0.00203 -0.00919 -0.01131 1.88020 A53 1.84814 0.00180 -0.00090 -0.00128 -0.00284 1.84529 A54 1.84562 -0.01510 0.00115 -0.03234 -0.03049 1.81513 A55 1.94651 0.00275 -0.00008 0.00863 0.01011 1.95662 A56 1.95608 0.00398 0.00157 0.00975 0.00966 1.96574 A57 1.86567 0.00671 -0.00189 -0.00378 -0.00110 1.86457 A58 1.96529 0.00630 -0.00104 0.02569 0.01989 1.98518 A59 1.88350 -0.00429 0.00015 -0.00798 -0.00795 1.87556 D1 1.94174 -0.00204 -0.00717 -0.04296 -0.04951 1.89223 D2 -1.34933 -0.00171 -0.00787 -0.00990 -0.01796 -1.36728 D3 -2.62554 0.00687 -0.00404 0.00885 0.01221 -2.61333 D4 0.36658 0.00720 -0.00473 0.04191 0.04376 0.41034 D5 0.40934 -0.01470 -0.01414 -0.11869 -0.15682 0.25252 D6 -2.88172 -0.01437 -0.01483 -0.08563 -0.12527 -3.00699 D7 0.55551 0.00152 0.00815 0.04476 0.05569 0.61120 D8 2.69438 0.00276 0.00771 0.05237 0.06265 2.75703 D9 -1.57838 0.00054 0.01163 0.05300 0.06794 -1.51043 D10 -1.13695 -0.01653 0.00508 0.00567 0.01952 -1.11743 D11 1.00192 -0.01529 0.00464 0.01328 0.02648 1.02840 D12 3.01235 -0.01752 0.00856 0.01391 0.03177 3.04412 D13 2.19816 0.02141 0.02335 0.13092 0.13929 2.33745 D14 -1.94615 0.02265 0.02291 0.13853 0.14625 -1.79990 D15 0.06428 0.02042 0.02683 0.13916 0.15155 0.21583 D16 -0.70704 0.00021 0.00013 -0.03378 -0.03801 -0.74506 D17 1.31470 0.00089 -0.00149 -0.05251 -0.05179 1.26291 D18 -2.85454 0.00012 -0.00027 -0.04977 -0.04785 -2.90239 D19 1.20754 -0.00223 0.00468 -0.03262 -0.03097 1.17657 D20 -3.05391 -0.00155 0.00306 -0.05135 -0.04474 -3.09865 D21 -0.93996 -0.00232 0.00429 -0.04861 -0.04080 -0.98076 D22 3.00359 0.00315 0.00591 0.26900 0.25852 -3.02107 D23 -1.25785 0.00383 0.00429 0.25027 0.24475 -1.01310 D24 0.85610 0.00306 0.00551 0.25300 0.24869 1.10478 D25 3.01828 0.00024 -0.00013 0.03177 0.03417 3.05245 D26 -0.10576 -0.00024 -0.00014 0.02370 0.02429 -0.08147 D27 0.03575 0.00060 0.00037 -0.00245 0.00066 0.03641 D28 -3.08829 0.00012 0.00035 -0.01051 -0.00921 -3.09751 D29 -3.04771 -0.00065 0.00114 -0.02246 -0.02335 -3.07107 D30 0.09666 -0.00252 0.00535 -0.02247 -0.02169 0.07497 D31 -0.04261 -0.00036 0.00125 0.00961 0.00744 -0.03517 D32 3.10176 -0.00222 0.00545 0.00960 0.00910 3.11086 D33 -0.00817 -0.00051 -0.00163 -0.00506 -0.00732 -0.01550 D34 -3.13488 -0.00046 0.00002 -0.00241 -0.00341 -3.13829 D35 3.11672 -0.00005 -0.00162 0.00262 0.00208 3.11880 D36 -0.00999 0.00000 0.00003 0.00527 0.00599 -0.00399 D37 -3.13814 0.00024 0.00095 0.00315 0.00404 -3.13410 D38 -0.01414 0.00017 0.00134 0.00575 0.00603 -0.00811 D39 -0.01152 0.00017 -0.00071 0.00044 0.00006 -0.01146 D40 3.11248 0.00010 -0.00032 0.00303 0.00205 3.11453 D41 -3.13788 -0.00029 0.00013 -0.00212 -0.00174 -3.13962 D42 0.01876 -0.00024 0.00180 0.00056 0.00221 0.02097 D43 -0.00393 -0.00004 -0.00096 -0.00175 -0.00304 -0.00696 D44 -3.12797 0.00005 -0.00134 -0.00436 -0.00502 -3.13299 D45 0.00813 0.00012 0.00020 0.00112 0.00179 0.00992 D46 -3.13158 0.00070 -0.00188 -0.00238 -0.00207 -3.13365 D47 3.13242 0.00004 0.00058 0.00370 0.00376 3.13618 D48 -0.00729 0.00061 -0.00149 0.00019 -0.00010 -0.00739 D49 0.01146 -0.00003 0.00152 0.00206 0.00373 0.01520 D50 -3.13155 -0.00016 0.00038 -0.00129 -0.00081 -3.13236 D51 -0.00388 -0.00004 -0.00041 -0.00111 -0.00151 -0.00539 D52 3.13770 -0.00018 -0.00145 -0.00455 -0.00602 3.13168 D53 3.13917 0.00009 0.00076 0.00233 0.00315 -3.14087 D54 -0.00244 -0.00005 -0.00028 -0.00112 -0.00136 -0.00380 D55 -0.01160 0.00016 -0.00129 -0.00028 -0.00157 -0.01317 D56 3.13000 0.00030 -0.00028 0.00308 0.00283 3.13284 D57 0.02010 -0.00013 -0.00140 -0.00888 -0.00851 0.01159 D58 -3.12493 0.00215 -0.00682 -0.00887 -0.01053 -3.13546 D59 -3.12347 -0.00073 0.00080 -0.00521 -0.00447 -3.12794 D60 0.01469 0.00155 -0.00462 -0.00519 -0.00649 0.00820 D61 1.48910 0.00583 -0.00904 0.01169 0.00290 1.49200 D62 -0.53891 0.00078 -0.00368 -0.00126 -0.00387 -0.54278 D63 -2.59228 0.00080 -0.00312 0.00787 0.00622 -2.58605 D64 -1.64942 0.00378 -0.00422 0.01167 0.00469 -1.64472 D65 2.60576 -0.00127 0.00114 -0.00128 -0.00208 2.60368 D66 0.55239 -0.00125 0.00170 0.00785 0.00802 0.56041 D67 -0.86758 -0.00342 0.00745 0.02766 0.03575 -0.83182 D68 1.17619 -0.00301 0.00684 0.02591 0.03253 1.20872 D69 -3.03584 -0.00517 0.01012 0.02765 0.03768 -2.99817 D70 1.03308 0.00416 0.00196 0.03029 0.03263 1.06571 D71 3.07685 0.00458 0.00136 0.02854 0.02941 3.10626 D72 -1.13518 0.00242 0.00463 0.03028 0.03455 -1.10063 D73 -3.11470 0.00196 0.00301 0.03573 0.03933 -3.07537 D74 -1.07094 0.00238 0.00240 0.03399 0.03611 -1.03483 D75 1.00022 0.00021 0.00568 0.03573 0.04126 1.04147 D76 0.78716 -0.00207 -0.00099 0.01428 0.01864 0.80580 D77 -1.28895 -0.00094 -0.00056 0.02245 0.02258 -1.26637 D78 2.92880 -0.00355 0.00111 0.01999 0.02163 2.95043 D79 -1.27827 0.00219 -0.00307 0.01529 0.01682 -1.26145 D80 2.92880 0.00332 -0.00264 0.02346 0.02076 2.94956 D81 0.86337 0.00071 -0.00097 0.02100 0.01981 0.88318 D82 2.88543 0.00073 -0.00337 0.00481 0.00529 2.89071 D83 0.80931 0.00186 -0.00294 0.01298 0.00923 0.81854 D84 -1.25612 -0.00075 -0.00126 0.01052 0.00828 -1.24784 D85 -0.91981 0.00341 -0.00279 -0.00821 -0.01346 -0.93327 D86 -3.05050 0.00159 -0.00474 -0.02426 -0.03179 -3.08229 D87 -2.95613 -0.00066 -0.00163 -0.01178 -0.01396 -2.97009 D88 1.19636 -0.00248 -0.00358 -0.02783 -0.03228 1.16408 D89 1.23423 -0.00062 -0.00182 -0.01289 -0.01547 1.21876 D90 -0.89646 -0.00243 -0.00378 -0.02894 -0.03379 -0.93025 D91 1.06308 0.00066 -0.00253 -0.01934 -0.02694 1.03614 D92 -1.01914 0.00158 -0.00618 -0.03268 -0.04136 -1.06050 D93 -3.05002 0.00019 -0.00284 -0.02452 -0.03065 -3.08067 D94 -3.05582 -0.00090 0.00244 -0.00565 -0.00591 -3.06174 D95 1.14515 0.00001 -0.00121 -0.01899 -0.02034 1.12481 D96 -0.88573 -0.00137 0.00213 -0.01083 -0.00963 -0.89537 Item Value Threshold Converged? Maximum Force 0.039218 0.000450 NO RMS Force 0.007893 0.000300 NO Maximum Displacement 0.269865 0.001800 NO RMS Displacement 0.036427 0.001200 NO Predicted change in Energy=-1.960674D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118234 0.175461 -0.035790 2 6 0 -0.034062 0.019706 1.471884 3 6 0 1.076458 -0.052842 2.256952 4 6 0 0.954676 -0.090369 3.653843 5 6 0 -0.321906 -0.033652 4.240176 6 7 0 -0.473205 -0.058771 5.573641 7 6 0 0.613778 -0.145800 6.289971 8 6 0 1.881524 -0.192539 5.710222 9 7 0 2.056783 -0.158084 4.418832 10 1 0 2.775403 -0.256389 6.343295 11 1 0 0.503280 -0.176181 7.380888 12 6 0 -1.455265 0.069486 3.421630 13 6 0 -1.294751 0.100750 2.074623 14 6 0 -2.329380 0.212425 0.995887 15 6 0 -2.778215 -1.158785 0.440699 16 7 0 -1.579909 -1.930114 0.165824 17 6 0 -0.626055 -1.243685 -0.686644 18 1 0 -1.060962 -1.004400 -1.687225 19 1 0 0.213814 -1.940385 -0.882827 20 1 0 -1.794352 -2.833663 -0.258259 21 1 0 -3.356089 -1.677496 1.228976 22 1 0 -3.430499 -1.043156 -0.450934 23 6 0 -1.483786 0.957651 -0.028053 24 1 0 -1.368145 1.995552 0.345241 25 1 0 -1.945743 1.015135 -1.028336 26 1 0 -3.217535 0.809306 1.283858 27 1 0 -2.438951 0.119788 3.900941 28 1 0 2.089847 -0.077144 1.839105 29 1 0 0.935649 -0.066648 -0.276147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518034 0.000000 3 C 2.595396 1.361929 0.000000 4 C 3.851649 2.398055 1.402692 0.000000 5 C 4.285919 2.783728 2.426719 1.405940 0.000000 6 N 5.625530 4.125944 3.660862 2.392794 1.342256 7 C 6.376073 4.864263 4.060536 2.658656 2.256045 8 C 6.095171 4.655967 3.548622 2.257915 2.653561 9 N 4.968462 3.617699 2.376097 1.343292 2.388632 10 H 7.018002 5.630272 4.430129 3.252039 3.750473 11 H 7.450976 5.936618 5.157369 3.755260 3.250433 12 C 3.708455 2.413256 2.789454 2.426374 1.401841 13 C 2.417357 1.399713 2.383163 2.755066 2.377838 14 C 2.440264 2.352062 3.641481 4.235734 3.823077 15 C 3.013760 3.159518 4.402316 5.039870 4.662124 16 N 2.571106 2.810202 3.866944 4.687757 4.666850 17 C 1.641788 2.570186 3.602973 4.761164 5.082346 18 H 2.237866 3.476102 4.585909 5.781459 6.051665 19 H 2.303157 3.073770 3.763666 4.955079 5.492521 20 H 3.451622 3.772762 4.722373 5.512474 5.499462 21 H 3.939136 3.738363 4.831533 5.194387 4.579937 22 H 3.553656 4.045082 5.350330 6.081674 5.717426 23 C 1.573726 2.287193 3.577317 4.538811 4.533259 24 H 2.240579 2.636867 3.718419 4.549001 4.514732 25 H 2.242764 3.300985 4.589923 5.617595 5.611954 26 H 3.427667 3.285319 4.486489 4.881966 4.223158 27 H 4.570195 3.419623 3.884662 3.409095 2.149536 28 H 2.907690 2.157597 1.096424 2.140576 3.403468 29 H 1.107726 2.000852 2.537047 3.930108 4.688252 6 7 8 9 10 6 N 0.000000 7 C 1.304697 0.000000 8 C 2.362477 1.394802 0.000000 9 N 2.782855 2.362959 1.303683 0.000000 10 H 3.344379 2.165109 1.097214 2.056608 0.000000 11 H 2.057534 1.096919 2.165860 3.344768 2.499115 12 C 2.368975 3.543257 4.054685 3.657961 5.151783 13 C 3.597710 4.633835 4.836561 4.098182 5.908914 14 C 4.947198 6.067770 6.334088 5.576043 7.407656 15 C 5.733254 6.837086 7.100329 6.340674 8.154608 16 N 5.828482 6.745459 6.763212 5.869727 7.741528 17 C 6.373269 7.170474 6.950738 5.868734 7.871767 18 H 7.345737 8.196195 8.002472 6.908004 8.931207 19 H 6.760062 7.404697 7.021717 5.889033 7.849485 20 H 6.592156 7.476832 7.490686 6.623077 8.432409 21 H 5.459617 6.612081 7.051189 6.463976 8.109933 22 H 6.783075 7.912094 8.179302 7.389739 9.235463 23 C 5.782160 6.747949 6.751004 5.792692 7.759424 24 H 5.688350 6.622176 6.643125 5.741291 7.629998 25 H 6.848923 7.839422 7.843125 6.860634 8.845730 26 H 5.165960 6.375920 6.826185 6.211468 7.915107 27 H 2.587271 3.885506 4.694417 4.533988 5.770277 28 H 4.529496 4.689744 3.878435 2.581209 4.559588 29 H 6.017055 6.574479 6.061942 4.827849 6.872969 11 12 13 14 15 11 H 0.000000 12 C 4.424022 0.000000 13 C 5.609461 1.356897 0.000000 14 C 6.995943 2.582390 1.498866 0.000000 15 C 7.739505 3.484939 2.541024 1.545931 0.000000 16 N 7.711881 3.822854 2.801649 2.416854 1.451358 17 C 8.215840 4.392029 3.143128 2.802228 2.431028 18 H 9.239235 5.235371 3.927788 3.207591 2.738769 19 H 8.454891 5.035251 3.897244 3.825179 3.363756 20 H 8.408204 4.699451 3.781894 3.337333 2.064399 21 H 7.415841 3.387154 2.850683 2.163392 1.106517 22 H 8.807025 4.487346 3.499768 2.209579 1.110790 23 C 7.754122 3.562298 2.278434 1.522775 2.524793 24 H 7.597301 3.630632 2.566402 2.127640 3.456479 25 H 8.839230 4.575699 3.299734 2.211108 2.752635 26 H 7.210369 2.867577 2.196465 1.108158 2.185704 27 H 4.566657 1.095403 2.155225 2.908595 3.704474 28 H 5.765272 3.885062 3.397443 4.508263 5.179142 29 H 7.670014 4.405514 3.244815 3.515162 3.936930 16 17 18 19 20 16 N 0.000000 17 C 1.451800 0.000000 18 H 2.135426 1.116944 0.000000 19 H 2.077792 1.108720 1.774311 0.000000 20 H 1.020899 2.019025 2.434340 2.284899 0.000000 21 H 2.085407 3.363164 3.771591 4.156084 2.446960 22 H 2.142841 2.821467 2.672944 3.777906 2.433109 23 C 2.895862 2.452616 2.604088 3.465703 3.810973 24 H 3.935465 3.479675 3.636618 4.416146 4.885405 25 H 3.199116 2.638294 2.301194 3.663326 3.928000 26 H 3.381751 3.848820 4.094835 4.901988 4.204141 27 H 4.346395 5.117771 5.864320 5.845161 5.141724 28 H 4.438522 3.887975 4.818963 3.794743 5.204262 29 H 3.161626 1.998211 2.618583 2.097617 3.887108 21 22 23 24 25 21 H 0.000000 22 H 1.797226 0.000000 23 C 3.468378 2.823429 0.000000 24 H 4.268980 3.757785 1.109035 0.000000 25 H 3.786132 2.602779 1.103302 1.783690 0.000000 26 H 2.491264 2.546855 2.179221 2.389231 2.646897 27 H 3.348249 4.612420 4.129328 4.160303 5.034151 28 H 5.708906 6.054063 4.162684 4.299466 5.069643 29 H 4.824857 4.477429 2.639016 3.153768 3.168353 26 27 28 29 26 H 0.000000 27 H 2.816159 0.000000 28 H 5.409473 4.979956 0.000000 29 H 4.522151 5.373151 2.409683 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 2.021256 -1.294603 0.633513 2 6 0 0.639167 -0.735577 0.347604 3 6 0 -0.534354 -1.409842 0.195730 4 6 0 -1.738838 -0.708192 0.039366 5 6 0 -1.729801 0.697579 0.059164 6 7 0 -2.865591 1.399382 -0.079057 7 6 0 -3.965949 0.716883 -0.239184 8 6 0 -3.977991 -0.677829 -0.249513 9 7 0 -2.891082 -1.383227 -0.105872 10 1 0 -4.923173 -1.220214 -0.377292 11 1 0 -4.899976 1.278748 -0.362201 12 6 0 -0.518922 1.379141 0.244642 13 6 0 0.624654 0.663417 0.390052 14 6 0 2.027452 1.145491 0.605374 15 6 0 2.831800 1.279518 -0.708005 16 7 0 2.634212 0.057509 -1.465693 17 6 0 2.940863 -1.149039 -0.718745 18 1 0 4.007903 -1.173274 -0.389502 19 1 0 2.818440 -2.011209 -1.404993 20 1 0 3.182198 0.047517 -2.326998 21 1 0 2.409456 2.123002 -1.286400 22 1 0 3.903171 1.494943 -0.508984 23 6 0 2.529825 -0.034201 1.426833 24 1 0 2.058508 0.047296 2.427422 25 1 0 3.623092 -0.038703 1.575228 26 1 0 2.095876 2.087618 1.184796 27 1 0 -0.537299 2.474217 0.264102 28 1 0 -0.586151 -2.505041 0.196559 29 1 0 1.810223 -2.357032 0.401635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4540388 0.3603328 0.3268926 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 1066.9596272665 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= 2.85D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-13362/385243/Gau-17905.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001601 -0.001093 0.000918 Ang= -0.25 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. 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) = -667.393630329 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0088 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 -0.021555431 -0.084622853 0.031767251 2 6 0.011111326 -0.001384556 0.000257474 3 6 0.021445763 -0.002779252 -0.015502319 4 6 0.003653852 0.000410646 -0.003920613 5 6 -0.007144317 0.001180750 0.002141642 6 7 -0.016525328 0.000346765 0.012432625 7 6 -0.004423469 -0.000452859 0.021765854 8 6 0.019210100 -0.001212833 0.011870520 9 7 0.020530856 -0.001536967 -0.006994367 10 1 -0.003401826 0.000356870 -0.002771587 11 1 0.000222821 0.000177988 -0.004278525 12 6 -0.021333744 0.000015918 0.005111204 13 6 -0.020000687 -0.009618567 0.005714949 14 6 -0.011019176 0.003312301 -0.003664166 15 6 -0.000913299 -0.003489573 0.010846189 16 7 0.003935620 -0.011771482 -0.003550206 17 6 0.000867084 0.002608881 0.000307036 18 1 0.005023361 0.002810437 0.003675693 19 1 -0.003340718 0.006857018 0.005107514 20 1 -0.003247292 0.001625292 0.004150022 21 1 0.001252917 0.001283731 -0.006247089 22 1 0.000562116 0.005075010 0.003575448 23 6 0.016073181 0.045614887 -0.038998042 24 1 0.001895954 -0.005013190 -0.006484359 25 1 0.001949536 -0.000103368 0.003659449 26 1 0.006481076 -0.004367025 -0.001933095 27 1 0.005127078 -0.000082498 -0.002372007 28 1 -0.004938331 0.000027476 0.001848416 29 1 -0.001499022 0.054731050 -0.027514912 ------------------------------------------------------------------- Cartesian Forces: Max 0.084622853 RMS 0.015545378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036094002 RMS 0.007603852 Search for a local minimum. Step number 9 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 8 9 DE= -2.52D-02 DEPred=-1.96D-02 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 6.27D-01 DXNew= 5.0454D+00 1.8808D+00 Trust test= 1.28D+00 RLast= 6.27D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.01001 0.01105 0.01322 0.01535 Eigenvalues --- 0.01948 0.02031 0.02171 0.02805 0.02830 Eigenvalues --- 0.02854 0.02867 0.02911 0.02924 0.03019 Eigenvalues --- 0.03119 0.03183 0.03445 0.03554 0.04251 Eigenvalues --- 0.04330 0.05031 0.05341 0.05684 0.05838 Eigenvalues --- 0.06147 0.06782 0.07185 0.07687 0.07782 Eigenvalues --- 0.08830 0.08967 0.09576 0.09885 0.11007 Eigenvalues --- 0.11928 0.13121 0.15917 0.15999 0.16000 Eigenvalues --- 0.16007 0.16963 0.18645 0.22371 0.22999 Eigenvalues --- 0.23175 0.23799 0.24153 0.24344 0.24996 Eigenvalues --- 0.25031 0.25955 0.27592 0.29628 0.31040 Eigenvalues --- 0.31324 0.31677 0.31869 0.31963 0.32007 Eigenvalues --- 0.32039 0.32387 0.33091 0.33255 0.33268 Eigenvalues --- 0.33295 0.34017 0.35538 0.36743 0.44251 Eigenvalues --- 0.45109 0.50314 0.50765 0.54109 0.56009 Eigenvalues --- 0.56519 0.59408 0.69967 0.73481 0.76960 Eigenvalues --- 0.77300 RFO step: Lambda=-5.99076446D-02 EMin= 2.94315732D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.04859515 RMS(Int)= 0.01429597 Iteration 2 RMS(Cart)= 0.01110254 RMS(Int)= 0.00625707 Iteration 3 RMS(Cart)= 0.00056142 RMS(Int)= 0.00623232 Iteration 4 RMS(Cart)= 0.00001290 RMS(Int)= 0.00623231 Iteration 5 RMS(Cart)= 0.00000041 RMS(Int)= 0.00623231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86867 0.01132 0.00000 -0.00570 -0.00106 2.86760 R2 3.10253 -0.00997 0.00000 -0.07595 -0.07814 3.02439 R3 2.97391 -0.00304 0.00000 -0.05630 -0.05305 2.92087 R4 2.09330 -0.00743 0.00000 -0.06484 -0.06484 2.02846 R5 2.57367 0.01307 0.00000 0.01809 0.01882 2.59249 R6 2.64507 0.01921 0.00000 0.03224 0.02892 2.67400 R7 2.65070 0.01826 0.00000 0.02565 0.02577 2.67647 R8 2.07194 -0.00527 0.00000 -0.01215 -0.01215 2.05979 R9 2.65684 0.02668 0.00000 0.04541 0.04473 2.70158 R10 2.53845 0.02011 0.00000 0.02134 0.02135 2.55981 R11 2.53650 0.02118 0.00000 0.02340 0.02336 2.55986 R12 2.64909 0.02000 0.00000 0.02727 0.02650 2.67560 R13 2.46552 0.01759 0.00000 0.01754 0.01753 2.48305 R14 2.63579 0.02136 0.00000 0.03590 0.03593 2.67172 R15 2.07288 -0.00428 0.00000 -0.01085 -0.01085 2.06202 R16 2.46360 0.01818 0.00000 0.01975 0.01979 2.48340 R17 2.07343 -0.00439 0.00000 -0.01146 -0.01146 2.06197 R18 2.56416 0.01493 0.00000 0.02206 0.02198 2.58614 R19 2.07001 -0.00564 0.00000 -0.01355 -0.01355 2.05646 R20 2.83245 0.00970 0.00000 0.02910 0.02165 2.85409 R21 2.92139 -0.00223 0.00000 0.00663 0.00864 2.93003 R22 2.87763 0.02357 0.00000 0.09590 0.09619 2.97382 R23 2.09412 -0.00805 0.00000 -0.01836 -0.01836 2.07575 R24 2.74267 0.00451 0.00000 0.01700 0.01754 2.76020 R25 2.09101 -0.00571 0.00000 -0.01535 -0.01535 2.07566 R26 2.09909 -0.00267 0.00000 -0.00783 -0.00783 2.09126 R27 2.74350 0.00239 0.00000 -0.01031 -0.00755 2.73596 R28 1.92922 -0.00248 0.00000 -0.00976 -0.00976 1.91946 R29 2.11072 -0.00464 0.00000 -0.01747 -0.01747 2.09325 R30 2.09518 -0.00775 0.00000 -0.02593 -0.02593 2.06924 R31 2.09577 -0.00667 0.00000 -0.01507 -0.01507 2.08070 R32 2.08494 -0.00414 0.00000 -0.01138 -0.01138 2.07356 A1 1.89883 -0.00437 0.00000 -0.00111 -0.00338 1.89546 A2 1.66516 0.01322 0.00000 0.06385 0.05343 1.71859 A3 1.71158 0.01046 0.00000 0.11920 0.08333 1.79491 A4 1.73471 0.00478 0.00000 0.07435 0.08213 1.81684 A5 1.59013 0.01426 0.00000 0.17303 0.20127 1.79140 A6 2.77974 -0.03609 0.00000 -0.36782 -0.36959 2.41015 A7 2.24360 0.00142 0.00000 0.03474 0.03065 2.27425 A8 1.95174 -0.00642 0.00000 -0.03856 -0.03190 1.91984 A9 2.08205 0.00492 0.00000 0.00575 0.00288 2.08494 A10 2.09982 -0.00309 0.00000 -0.00952 -0.00823 2.09158 A11 2.13548 0.00137 0.00000 0.00739 0.00670 2.14218 A12 2.04786 0.00173 0.00000 0.00223 0.00153 2.04939 A13 2.08641 0.00035 0.00000 0.00577 0.00576 2.09217 A14 2.09122 -0.00058 0.00000 -0.00990 -0.00982 2.08140 A15 2.10540 0.00023 0.00000 0.00413 0.00407 2.10947 A16 2.11286 -0.00125 0.00000 0.00081 0.00116 2.11402 A17 2.08696 -0.00098 0.00000 -0.00123 -0.00215 2.08481 A18 2.08326 0.00222 0.00000 0.00038 0.00094 2.08421 A19 2.04068 -0.00050 0.00000 -0.00710 -0.00728 2.03339 A20 2.13089 0.00135 0.00000 0.00536 0.00530 2.13619 A21 2.05325 -0.00089 0.00000 -0.00365 -0.00362 2.04963 A22 2.09903 -0.00046 0.00000 -0.00173 -0.00170 2.09733 A23 2.13298 0.00117 0.00000 0.00583 0.00582 2.13879 A24 2.09740 -0.00027 0.00000 -0.00235 -0.00234 2.09505 A25 2.05280 -0.00089 0.00000 -0.00349 -0.00349 2.04932 A26 2.04334 -0.00099 0.00000 -0.00902 -0.00906 2.03429 A27 2.07797 -0.00103 0.00000 -0.00848 -0.00887 2.06910 A28 2.06452 0.00041 0.00000 0.00258 0.00275 2.06726 A29 2.14070 0.00063 0.00000 0.00592 0.00611 2.14680 A30 2.13257 -0.00021 0.00000 0.00734 0.01008 2.14265 A31 1.89243 -0.00490 0.00000 -0.01450 -0.01832 1.87411 A32 2.25818 0.00512 0.00000 0.00723 0.00817 2.26634 A33 1.97446 -0.00844 0.00000 -0.03947 -0.03831 1.93615 A34 1.70832 0.00896 0.00000 0.02000 0.02066 1.72898 A35 1.98924 -0.00028 0.00000 -0.00573 -0.00666 1.98258 A36 1.93244 0.00160 0.00000 0.03121 0.02844 1.96088 A37 1.91599 0.00199 0.00000 0.00973 0.00975 1.92574 A38 1.93499 -0.00331 0.00000 -0.01367 -0.01222 1.92277 A39 1.87517 0.00382 0.00000 0.00416 0.00274 1.87791 A40 1.88765 0.00180 0.00000 0.01093 0.00966 1.89731 A41 1.94597 -0.00621 0.00000 -0.02404 -0.02198 1.92399 A42 1.89334 -0.00188 0.00000 -0.00793 -0.00703 1.88630 A43 1.96941 0.00243 0.00000 0.01614 0.01602 1.98543 A44 1.89016 0.00012 0.00000 0.00100 0.00084 1.89100 A45 1.98492 -0.00959 0.00000 -0.04101 -0.03605 1.94887 A46 1.95585 -0.00006 0.00000 0.00456 0.00626 1.96211 A47 1.88868 0.00627 0.00000 0.02868 0.02515 1.91383 A48 1.95966 0.00549 0.00000 0.01235 0.00964 1.96930 A49 1.86543 -0.00484 0.00000 -0.00798 -0.00974 1.85569 A50 1.95952 -0.00436 0.00000 -0.01914 -0.01595 1.94357 A51 1.95139 0.00011 0.00000 -0.01240 -0.00928 1.94212 A52 1.88020 0.00104 0.00000 0.01726 0.01595 1.89615 A53 1.84529 0.00229 0.00000 0.00882 0.00849 1.85378 A54 1.81513 -0.01118 0.00000 -0.07622 -0.07392 1.74120 A55 1.95662 0.00187 0.00000 0.02966 0.02917 1.98580 A56 1.96574 0.00278 0.00000 0.01141 0.01133 1.97707 A57 1.86457 0.00610 0.00000 0.01464 0.02111 1.88568 A58 1.98518 0.00355 0.00000 0.03224 0.02462 2.00980 A59 1.87556 -0.00279 0.00000 -0.01030 -0.01082 1.86474 D1 1.89223 -0.00179 0.00000 -0.03755 -0.03577 1.85646 D2 -1.36728 -0.00234 0.00000 -0.01846 -0.01839 -1.38567 D3 -2.61333 0.00745 0.00000 0.06526 0.07252 -2.54081 D4 0.41034 0.00690 0.00000 0.08435 0.08991 0.50025 D5 0.25252 -0.01999 0.00000 -0.26420 -0.28576 -0.03324 D6 -3.00699 -0.02054 0.00000 -0.24511 -0.26837 3.00782 D7 0.61120 0.00250 0.00000 0.04122 0.04316 0.65435 D8 2.75703 0.00277 0.00000 0.02799 0.03090 2.78792 D9 -1.51043 0.00031 0.00000 0.02366 0.02706 -1.48337 D10 -1.11743 -0.01257 0.00000 -0.05504 -0.04624 -1.16368 D11 1.02840 -0.01230 0.00000 -0.06826 -0.05850 0.96989 D12 3.04412 -0.01476 0.00000 -0.07259 -0.06233 2.98179 D13 2.33745 0.01821 0.00000 0.22748 0.20899 2.54644 D14 -1.79990 0.01848 0.00000 0.21425 0.19673 -1.60317 D15 0.21583 0.01603 0.00000 0.20992 0.19290 0.40872 D16 -0.74506 -0.00017 0.00000 -0.05320 -0.05503 -0.80008 D17 1.26291 0.00155 0.00000 -0.06526 -0.05961 1.20331 D18 -2.90239 0.00131 0.00000 -0.04857 -0.04313 -2.94552 D19 1.17657 -0.00110 0.00000 -0.02889 -0.02695 1.14962 D20 -3.09865 0.00062 0.00000 -0.04095 -0.03153 -3.13018 D21 -0.98076 0.00039 0.00000 -0.02426 -0.01505 -0.99581 D22 -3.02107 -0.00002 0.00000 0.15327 0.12396 -2.89710 D23 -1.01310 0.00170 0.00000 0.14121 0.11939 -0.89371 D24 1.10478 0.00146 0.00000 0.15790 0.13587 1.24065 D25 3.05245 0.00007 0.00000 0.03095 0.03211 3.08456 D26 -0.08147 -0.00062 0.00000 0.01599 0.01589 -0.06558 D27 0.03641 0.00134 0.00000 0.01297 0.01509 0.05150 D28 -3.09751 0.00064 0.00000 -0.00199 -0.00113 -3.09864 D29 -3.07107 -0.00075 0.00000 -0.02931 -0.02977 -3.10084 D30 0.07497 -0.00359 0.00000 -0.04448 -0.04716 0.02781 D31 -0.03517 -0.00142 0.00000 -0.00962 -0.01209 -0.04726 D32 3.11086 -0.00425 0.00000 -0.02479 -0.02948 3.08139 D33 -0.01550 -0.00049 0.00000 -0.00865 -0.00931 -0.02481 D34 -3.13829 -0.00067 0.00000 -0.00887 -0.00968 3.13521 D35 3.11880 0.00017 0.00000 0.00560 0.00608 3.12488 D36 -0.00399 -0.00001 0.00000 0.00538 0.00571 0.00172 D37 -3.13410 0.00011 0.00000 0.00286 0.00295 -3.13116 D38 -0.00811 -0.00027 0.00000 0.00035 -0.00038 -0.00849 D39 -0.01146 0.00029 0.00000 0.00293 0.00317 -0.00829 D40 3.11453 -0.00010 0.00000 0.00043 -0.00015 3.11438 D41 -3.13962 -0.00014 0.00000 -0.00152 -0.00143 -3.14105 D42 0.02097 -0.00032 0.00000 -0.00176 -0.00182 0.01915 D43 -0.00696 -0.00008 0.00000 -0.00274 -0.00299 -0.00995 D44 -3.13299 0.00033 0.00000 -0.00022 0.00036 -3.13263 D45 0.00992 0.00026 0.00000 0.00333 0.00388 0.01380 D46 -3.13365 0.00140 0.00000 0.01088 0.01262 -3.12103 D47 3.13618 -0.00015 0.00000 0.00087 0.00062 3.13680 D48 -0.00739 0.00100 0.00000 0.00841 0.00935 0.00196 D49 0.01520 -0.00007 0.00000 0.00145 0.00160 0.01680 D50 -3.13236 -0.00005 0.00000 -0.00151 -0.00142 -3.13378 D51 -0.00539 0.00003 0.00000 -0.00033 -0.00034 -0.00572 D52 3.13168 0.00001 0.00000 -0.00324 -0.00328 3.12840 D53 -3.14087 0.00001 0.00000 0.00271 0.00277 -3.13809 D54 -0.00380 -0.00001 0.00000 -0.00020 -0.00017 -0.00397 D55 -0.01317 0.00016 0.00000 0.00044 0.00039 -0.01278 D56 3.13284 0.00018 0.00000 0.00327 0.00326 3.13610 D57 0.01159 0.00047 0.00000 0.00104 0.00209 0.01368 D58 -3.13546 0.00392 0.00000 0.01960 0.02363 -3.11183 D59 -3.12794 -0.00072 0.00000 -0.00685 -0.00706 -3.13500 D60 0.00820 0.00273 0.00000 0.01171 0.01448 0.02268 D61 1.49200 0.00589 0.00000 0.03743 0.03754 1.52954 D62 -0.54278 0.00227 0.00000 0.00520 0.00849 -0.53429 D63 -2.58605 0.00111 0.00000 0.01184 0.01350 -2.57255 D64 -1.64472 0.00281 0.00000 0.02083 0.01850 -1.62622 D65 2.60368 -0.00081 0.00000 -0.01140 -0.01055 2.59313 D66 0.56041 -0.00198 0.00000 -0.00476 -0.00554 0.55487 D67 -0.83182 -0.00380 0.00000 0.00302 0.00332 -0.82850 D68 1.20872 -0.00306 0.00000 0.00157 0.00155 1.21027 D69 -2.99817 -0.00547 0.00000 -0.00454 -0.00441 -3.00258 D70 1.06571 0.00342 0.00000 0.02393 0.02310 1.08882 D71 3.10626 0.00416 0.00000 0.02249 0.02134 3.12760 D72 -1.10063 0.00176 0.00000 0.01637 0.01537 -1.08526 D73 -3.07537 0.00167 0.00000 0.03423 0.03407 -3.04129 D74 -1.03483 0.00241 0.00000 0.03279 0.03231 -1.00252 D75 1.04147 0.00001 0.00000 0.02667 0.02634 1.06782 D76 0.80580 -0.00136 0.00000 0.02020 0.02274 0.82854 D77 -1.26637 -0.00085 0.00000 0.01658 0.01624 -1.25013 D78 2.95043 -0.00351 0.00000 0.00086 0.00022 2.95065 D79 -1.26145 0.00306 0.00000 0.04335 0.04484 -1.21661 D80 2.94956 0.00358 0.00000 0.03973 0.03834 2.98790 D81 0.88318 0.00091 0.00000 0.02401 0.02232 0.90550 D82 2.89071 0.00171 0.00000 0.01891 0.02113 2.91184 D83 0.81854 0.00222 0.00000 0.01529 0.01463 0.83317 D84 -1.24784 -0.00045 0.00000 -0.00043 -0.00139 -1.24923 D85 -0.93327 0.00205 0.00000 0.00291 0.00039 -0.93288 D86 -3.08229 0.00111 0.00000 -0.00743 -0.01021 -3.09250 D87 -2.97009 -0.00112 0.00000 -0.00803 -0.00875 -2.97884 D88 1.16408 -0.00206 0.00000 -0.01837 -0.01935 1.14473 D89 1.21876 -0.00151 0.00000 -0.01405 -0.01509 1.20367 D90 -0.93025 -0.00245 0.00000 -0.02438 -0.02569 -0.95594 D91 1.03614 0.00040 0.00000 -0.00525 -0.01035 1.02579 D92 -1.06050 0.00271 0.00000 0.00514 0.00203 -1.05846 D93 -3.08067 -0.00074 0.00000 -0.00905 -0.01265 -3.09333 D94 -3.06174 -0.00168 0.00000 -0.00645 -0.00903 -3.07076 D95 1.12481 0.00063 0.00000 0.00394 0.00335 1.12816 D96 -0.89537 -0.00282 0.00000 -0.01024 -0.01134 -0.90670 Item Value Threshold Converged? Maximum Force 0.036094 0.000450 NO RMS Force 0.007604 0.000300 NO Maximum Displacement 0.506950 0.001800 NO RMS Displacement 0.056393 0.001200 NO Predicted change in Energy=-5.257859D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171517 0.133865 -0.048894 2 6 0 -0.033126 0.008962 1.457082 3 6 0 1.089648 -0.050622 2.243152 4 6 0 0.961236 -0.098646 3.652827 5 6 0 -0.336191 -0.054120 4.251567 6 7 0 -0.487804 -0.086322 5.597289 7 6 0 0.613079 -0.171599 6.309547 8 6 0 1.896846 -0.207670 5.718350 9 7 0 2.077485 -0.164819 4.417373 10 1 0 2.786436 -0.266481 6.347458 11 1 0 0.508124 -0.206163 7.395114 12 6 0 -1.481182 0.048265 3.425016 13 6 0 -1.307153 0.085101 2.068097 14 6 0 -2.329060 0.224004 0.964701 15 6 0 -2.779991 -1.166947 0.448973 16 7 0 -1.577746 -1.964889 0.222355 17 6 0 -0.635973 -1.279912 -0.637884 18 1 0 -1.077208 -1.072970 -1.632611 19 1 0 0.220343 -1.939143 -0.814395 20 1 0 -1.787761 -2.881240 -0.162231 21 1 0 -3.372392 -1.658192 1.232684 22 1 0 -3.416190 -1.054262 -0.449484 23 6 0 -1.452698 0.997594 -0.088869 24 1 0 -1.306764 2.025467 0.277889 25 1 0 -1.890972 1.077084 -1.091675 26 1 0 -3.202066 0.827727 1.247455 27 1 0 -2.459483 0.100524 3.898774 28 1 0 2.098090 -0.071058 1.829970 29 1 0 0.848161 0.201619 -0.377358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517471 0.000000 3 C 2.622604 1.371889 0.000000 4 C 3.878135 2.412806 1.416326 0.000000 5 C 4.307716 2.811578 2.463079 1.429612 0.000000 6 N 5.659320 4.166188 3.706733 2.425037 1.354619 7 C 6.413944 4.898633 4.096013 2.680429 2.269405 8 C 6.136438 4.682961 3.571166 2.270162 2.676095 9 N 5.009467 3.639808 2.390836 1.354592 2.421896 10 H 7.058547 5.651689 4.446461 3.258920 3.766784 11 H 7.482699 5.966528 5.187010 3.771151 3.258508 12 C 3.713569 2.443598 2.831209 2.457415 1.415864 13 C 2.402852 1.415020 2.407015 2.773215 2.393677 14 C 2.385475 2.357964 3.660249 4.261006 3.853876 15 C 2.957046 3.153460 4.409010 5.040112 4.655133 16 N 2.540831 2.794010 3.855260 4.658050 4.628936 17 C 1.600436 2.532490 3.576212 4.728284 5.049670 18 H 2.187438 3.436115 4.556534 5.748079 6.017533 19 H 2.244306 3.003160 3.697404 4.887988 5.433876 20 H 3.422857 3.748891 4.698696 5.463925 5.438867 21 H 3.885809 3.739044 4.849240 5.202846 4.572222 22 H 3.478508 4.026233 5.344170 6.074867 5.708463 23 C 1.545655 2.320030 3.605635 4.585751 4.603485 24 H 2.230186 2.660628 3.730308 4.587580 4.588770 25 H 2.221166 3.329961 4.612688 5.659305 5.678662 26 H 3.368411 3.279710 4.492407 4.896638 4.244476 27 H 4.562892 3.443465 3.919217 3.435329 2.157950 28 H 2.953513 2.165071 1.089996 2.148489 3.433678 29 H 1.073416 2.044249 2.643675 4.042937 4.784876 6 7 8 9 10 6 N 0.000000 7 C 1.313974 0.000000 8 C 2.390802 1.413815 0.000000 9 N 2.824725 2.392667 1.314157 0.000000 10 H 3.363906 2.175758 1.091150 2.058684 0.000000 11 H 2.058740 1.091176 2.177175 3.366236 2.508372 12 C 2.392422 3.571385 4.090960 3.700579 5.181921 13 C 3.627109 4.662948 4.865765 4.127630 5.932455 14 C 4.994737 6.113923 6.375092 5.611574 7.441972 15 C 5.738208 6.844704 7.110509 6.351971 8.160152 16 N 5.797147 6.713383 6.735470 5.848003 7.710225 17 C 6.350118 7.145299 6.925791 5.844819 7.844421 18 H 7.320678 8.169909 7.976864 6.883250 8.902790 19 H 6.711491 7.350443 6.963147 5.828259 7.789402 20 H 6.532498 7.415531 7.436768 6.579653 8.374742 21 H 5.462728 6.623328 7.070366 6.486414 8.125819 22 H 6.787917 7.918245 8.184573 7.393096 9.235345 23 C 5.868414 6.824527 6.811453 5.841199 7.809895 24 H 5.781554 6.700283 6.696912 5.778046 7.671179 25 H 6.932866 7.912495 7.897759 6.902216 8.889546 26 H 5.208047 6.417067 6.860017 6.237562 7.941630 27 H 2.609097 3.914910 4.731114 4.574214 5.800899 28 H 4.569439 4.720379 3.895979 2.589183 4.573807 29 H 6.128958 6.701437 6.198783 4.963362 7.014213 11 12 13 14 15 11 H 0.000000 12 C 4.447893 0.000000 13 C 5.635351 1.368529 0.000000 14 C 7.041652 2.608242 1.510321 0.000000 15 C 7.744913 3.467056 2.521594 1.550503 0.000000 16 N 7.674142 3.784066 2.771722 2.430392 1.460637 17 C 8.184801 4.357246 3.104204 2.774273 2.406415 18 H 9.206761 5.196147 3.884487 3.161535 2.690965 19 H 8.395361 4.981725 3.839215 3.787327 3.345801 20 H 8.339100 4.641587 3.742262 3.347465 2.072895 21 H 7.425788 3.360802 2.828816 2.168644 1.098392 22 H 8.812334 4.468956 3.476262 2.194478 1.106648 23 C 7.829678 3.639975 2.346556 1.573678 2.595422 24 H 7.676515 3.720773 2.640050 2.182217 3.520110 25 H 8.912237 4.650472 3.362891 2.268998 2.863499 26 H 7.254526 2.882841 2.194456 1.098440 2.189622 27 H 4.596210 1.088234 2.163211 2.939564 3.689219 28 H 5.789393 3.920407 3.417129 4.520554 5.186887 29 H 7.790587 4.461771 3.261780 3.449110 3.964755 16 17 18 19 20 16 N 0.000000 17 C 1.447805 0.000000 18 H 2.118243 1.107698 0.000000 19 H 2.075725 1.094997 1.761639 0.000000 20 H 1.015732 2.029067 2.436543 2.312000 0.000000 21 H 2.082206 3.336182 3.717562 4.144539 2.439813 22 H 2.158816 2.795714 2.621254 3.760391 2.464172 23 C 2.981409 2.481026 2.609859 3.456860 3.893970 24 H 3.999932 3.494872 3.647330 4.386716 4.949832 25 H 3.328421 2.708575 2.361685 3.692176 4.067290 26 H 3.389388 3.818570 4.052462 4.860008 4.212352 27 H 4.308068 5.080557 5.820995 5.792726 5.082705 28 H 4.436529 3.876433 4.803729 3.742773 5.192863 29 H 3.307330 2.113164 2.628171 2.273328 4.061820 21 22 23 24 25 21 H 0.000000 22 H 1.787831 0.000000 23 C 3.533401 2.862770 0.000000 24 H 4.329873 3.803088 1.101059 0.000000 25 H 3.883167 2.698395 1.097280 1.765343 0.000000 26 H 2.491791 2.543095 2.207919 2.442706 2.693080 27 H 3.321825 4.599583 4.209471 4.259692 5.116782 28 H 5.727296 6.047304 4.175172 4.289219 5.076106 29 H 4.885100 4.446023 2.451684 2.898184 2.963028 26 27 28 29 26 H 0.000000 27 H 2.847761 0.000000 28 H 5.407290 5.008080 0.000000 29 H 4.408670 5.407036 2.551269 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 2.062138 -1.269195 0.565726 2 6 0 0.654936 -0.753122 0.328730 3 6 0 -0.526783 -1.434051 0.180550 4 6 0 -1.739629 -0.717299 0.034776 5 6 0 -1.731220 0.711773 0.073164 6 7 0 -2.877755 1.422331 -0.051564 7 6 0 -3.981616 0.729622 -0.219413 8 6 0 -3.991670 -0.683836 -0.249524 9 7 0 -2.898653 -1.401530 -0.118233 10 1 0 -4.932741 -1.220720 -0.378948 11 1 0 -4.913215 1.287081 -0.329086 12 6 0 -0.506862 1.395751 0.267568 13 6 0 0.639877 0.660165 0.397080 14 6 0 2.058709 1.114983 0.644316 15 6 0 2.823167 1.296369 -0.692382 16 7 0 2.577975 0.108362 -1.506006 17 6 0 2.900178 -1.106910 -0.788064 18 1 0 3.968806 -1.130728 -0.497444 19 1 0 2.746184 -1.959958 -1.457103 20 1 0 3.084995 0.130001 -2.385878 21 1 0 2.406402 2.163914 -1.221662 22 1 0 3.895191 1.489492 -0.497092 23 6 0 2.576210 -0.123089 1.466405 24 1 0 2.103889 -0.093820 2.460582 25 1 0 3.660726 -0.153647 1.630455 26 1 0 2.128291 2.028144 1.250836 27 1 0 -0.522067 2.482907 0.313535 28 1 0 -0.581483 -2.522500 0.161083 29 1 0 1.919442 -2.331274 0.627757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4279918 0.3582916 0.3258238 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 1062.3146453433 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= 3.18D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-13362/385243/Gau-17905.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.012544 -0.002904 0.000006 Ang= -1.48 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. 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) = -667.436744835 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0093 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 -0.014675320 -0.050590010 0.029520269 2 6 0.007146818 0.000721585 0.011746529 3 6 0.005961699 -0.003365921 -0.009083126 4 6 -0.002335365 0.001170363 -0.001148004 5 6 -0.000470780 0.000562458 -0.001679148 6 7 -0.004868928 -0.000480060 0.004473155 7 6 0.001462448 0.000139991 0.005314658 8 6 0.003557387 -0.000146775 0.004846884 9 7 0.006807552 -0.000790038 -0.000593486 10 1 -0.000720920 -0.000018351 -0.000644927 11 1 0.000151904 0.000026288 -0.001009313 12 6 -0.003877211 -0.000310225 -0.001899492 13 6 -0.011556856 -0.002890197 0.001873843 14 6 -0.003955983 0.011708623 -0.006972757 15 6 0.003880867 0.000223633 0.006024281 16 7 -0.001120997 0.000123621 0.002489642 17 6 0.005291777 0.007265798 -0.007425662 18 1 0.002543458 0.001855170 -0.002274123 19 1 0.002258095 0.001188926 0.003460821 20 1 -0.003065245 -0.000467734 0.000719657 21 1 -0.001237542 0.000736949 -0.002076727 22 1 0.000285806 0.002063240 0.000206585 23 6 0.002770727 0.010155046 -0.010996763 24 1 0.002749054 -0.003145643 -0.001304860 25 1 -0.002009363 -0.003230798 0.001171796 26 1 0.000508549 -0.003186241 0.000196839 27 1 0.001121803 0.000148790 -0.000620775 28 1 -0.001492338 -0.000170627 0.000464454 29 1 0.004888901 0.030702139 -0.024780251 ------------------------------------------------------------------- Cartesian Forces: Max 0.050590010 RMS 0.008718549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016476322 RMS 0.003482011 Search for a local minimum. Step number 10 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 9 10 DE= -4.31D-02 DEPred=-5.26D-02 R= 8.20D-01 TightC=F SS= 1.41D+00 RLast= 7.91D-01 DXNew= 5.0454D+00 2.3725D+00 Trust test= 8.20D-01 RLast= 7.91D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00469 0.01096 0.01282 0.01387 0.01797 Eigenvalues --- 0.02044 0.02176 0.02795 0.02809 0.02853 Eigenvalues --- 0.02867 0.02906 0.02920 0.03019 0.03117 Eigenvalues --- 0.03178 0.03304 0.03453 0.03593 0.04285 Eigenvalues --- 0.04346 0.05125 0.05391 0.05685 0.05861 Eigenvalues --- 0.05962 0.06362 0.07085 0.07384 0.07628 Eigenvalues --- 0.08643 0.08863 0.09426 0.09838 0.10436 Eigenvalues --- 0.11852 0.13155 0.15921 0.15997 0.16000 Eigenvalues --- 0.16007 0.17096 0.17773 0.21631 0.22371 Eigenvalues --- 0.23223 0.23543 0.23926 0.24317 0.24834 Eigenvalues --- 0.24996 0.25205 0.27761 0.29829 0.31248 Eigenvalues --- 0.31368 0.31759 0.31937 0.31988 0.32010 Eigenvalues --- 0.32039 0.32712 0.33219 0.33263 0.33268 Eigenvalues --- 0.33296 0.34228 0.36316 0.36689 0.44160 Eigenvalues --- 0.45191 0.46770 0.50511 0.52367 0.56115 Eigenvalues --- 0.56299 0.57771 0.70179 0.71754 0.74566 Eigenvalues --- 0.77236 RFO step: Lambda=-1.36347841D-02 EMin= 4.69260289D-03 Quartic linear search produced a step of 0.56979. Iteration 1 RMS(Cart)= 0.04401930 RMS(Int)= 0.02133701 Iteration 2 RMS(Cart)= 0.01785384 RMS(Int)= 0.00505482 Iteration 3 RMS(Cart)= 0.00116950 RMS(Int)= 0.00492611 Iteration 4 RMS(Cart)= 0.00000540 RMS(Int)= 0.00492610 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00492610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86760 0.00778 -0.00061 -0.02572 -0.02294 2.84466 R2 3.02439 -0.00961 -0.04453 -0.03146 -0.07630 2.94809 R3 2.92087 -0.00015 -0.03023 0.00896 -0.01859 2.90228 R4 2.02846 0.01416 -0.03694 0.10155 0.06461 2.09307 R5 2.59249 0.00049 0.01072 -0.01216 -0.00091 2.59158 R6 2.67400 0.00766 0.01648 -0.01396 0.00075 2.67474 R7 2.67647 0.00554 0.01468 -0.01988 -0.00514 2.67133 R8 2.05979 -0.00155 -0.00692 0.00666 -0.00026 2.05953 R9 2.70158 0.00592 0.02549 -0.02917 -0.00417 2.69740 R10 2.55981 0.00785 0.01217 -0.01661 -0.00443 2.55538 R11 2.55986 0.00759 0.01331 -0.01795 -0.00466 2.55520 R12 2.67560 0.00674 0.01510 -0.01896 -0.00441 2.67119 R13 2.48305 0.00593 0.00999 -0.01160 -0.00162 2.48143 R14 2.67172 0.00357 0.02047 -0.02380 -0.00332 2.66841 R15 2.06202 -0.00102 -0.00618 0.00599 -0.00020 2.06183 R16 2.48340 0.00535 0.01128 -0.01461 -0.00331 2.48008 R17 2.06197 -0.00096 -0.00653 0.00676 0.00023 2.06220 R18 2.58614 0.00128 0.01252 -0.01354 -0.00106 2.58509 R19 2.05646 -0.00127 -0.00772 0.00761 -0.00011 2.05635 R20 2.85409 0.00341 0.01233 0.00222 0.00971 2.86380 R21 2.93003 -0.00474 0.00492 -0.00393 0.00128 2.93131 R22 2.97382 -0.00078 0.05481 -0.04464 0.01122 2.98504 R23 2.07575 -0.00210 -0.01046 0.00934 -0.00112 2.07463 R24 2.76020 0.00215 0.00999 0.00087 0.00958 2.76978 R25 2.07566 -0.00114 -0.00875 0.00918 0.00043 2.07609 R26 2.09126 -0.00012 -0.00446 0.00725 0.00279 2.09406 R27 2.73596 0.00584 -0.00430 0.02119 0.01799 2.75395 R28 1.91946 0.00078 -0.00556 0.00816 0.00259 1.92205 R29 2.09325 0.00138 -0.00996 0.01941 0.00946 2.10270 R30 2.06924 0.00049 -0.01478 0.02315 0.00837 2.07761 R31 2.08070 -0.00300 -0.00859 0.00553 -0.00306 2.07764 R32 2.07356 -0.00050 -0.00648 0.00764 0.00116 2.07472 A1 1.89546 0.00177 -0.00192 0.02356 0.01630 1.91176 A2 1.71859 0.00315 0.03044 -0.00522 0.01829 1.73688 A3 1.79491 0.00655 0.04748 0.06628 0.07464 1.86955 A4 1.81684 0.00123 0.04680 0.02990 0.07939 1.89623 A5 1.79140 0.00649 0.11468 0.05059 0.17805 1.96945 A6 2.41015 -0.01648 -0.21059 -0.14015 -0.34821 2.06194 A7 2.27425 -0.00061 0.01746 0.00213 0.01607 2.29032 A8 1.91984 -0.00442 -0.01818 -0.00480 -0.01815 1.90168 A9 2.08494 0.00497 0.00164 0.00501 0.00456 2.08950 A10 2.09158 -0.00264 -0.00469 -0.00035 -0.00408 2.08751 A11 2.14218 0.00119 0.00382 -0.00186 0.00143 2.14361 A12 2.04939 0.00145 0.00087 0.00222 0.00256 2.05196 A13 2.09217 -0.00019 0.00328 -0.00122 0.00207 2.09424 A14 2.08140 0.00038 -0.00560 0.00321 -0.00236 2.07904 A15 2.10947 -0.00018 0.00232 -0.00194 0.00033 2.10980 A16 2.11402 -0.00131 0.00066 -0.00350 -0.00261 2.11141 A17 2.08481 0.00057 -0.00123 0.00368 0.00184 2.08664 A18 2.08421 0.00073 0.00054 -0.00007 0.00083 2.08504 A19 2.03339 0.00059 -0.00415 0.00716 0.00288 2.03628 A20 2.13619 0.00054 0.00302 -0.00347 -0.00050 2.13569 A21 2.04963 -0.00021 -0.00206 0.00254 0.00050 2.05014 A22 2.09733 -0.00033 -0.00097 0.00094 0.00000 2.09733 A23 2.13879 -0.00007 0.00331 -0.00656 -0.00326 2.13553 A24 2.09505 0.00015 -0.00134 0.00346 0.00213 2.09718 A25 2.04932 -0.00008 -0.00199 0.00310 0.00112 2.05044 A26 2.03429 0.00043 -0.00516 0.00843 0.00326 2.03754 A27 2.06910 0.00037 -0.00505 0.00547 0.00022 2.06932 A28 2.06726 -0.00011 0.00156 0.00208 0.00371 2.07097 A29 2.14680 -0.00027 0.00348 -0.00754 -0.00397 2.14283 A30 2.14265 -0.00313 0.00574 -0.01184 -0.00432 2.13832 A31 1.87411 -0.00014 -0.01044 0.01885 0.00613 1.88023 A32 2.26634 0.00325 0.00465 -0.00686 -0.00182 2.26453 A33 1.93615 -0.00362 -0.02183 0.00739 -0.01411 1.92204 A34 1.72898 0.00335 0.01177 -0.01726 -0.00478 1.72420 A35 1.98258 0.00014 -0.00380 0.00856 0.00443 1.98701 A36 1.96088 -0.00130 0.01620 -0.04237 -0.02908 1.93180 A37 1.92574 0.00087 0.00556 0.00487 0.01046 1.93620 A38 1.92277 0.00069 -0.00696 0.03591 0.03029 1.95306 A39 1.87791 0.00196 0.00156 0.01213 0.01241 1.89031 A40 1.89731 -0.00020 0.00550 -0.00421 0.00110 1.89841 A41 1.92399 -0.00203 -0.01253 0.00082 -0.01087 1.91311 A42 1.88630 0.00046 -0.00401 0.00980 0.00634 1.89264 A43 1.98543 -0.00011 0.00913 -0.01543 -0.00613 1.97930 A44 1.89100 -0.00005 0.00048 -0.00268 -0.00236 1.88864 A45 1.94887 -0.00241 -0.02054 0.04094 0.02279 1.97166 A46 1.96211 -0.00134 0.00357 -0.00516 -0.00126 1.96085 A47 1.91383 0.00207 0.01433 -0.00538 0.00742 1.92126 A48 1.96930 -0.00201 0.00549 -0.04814 -0.04331 1.92599 A49 1.85569 -0.00083 -0.00555 0.02210 0.01565 1.87134 A50 1.94357 -0.00190 -0.00909 0.01021 0.00229 1.94586 A51 1.94212 0.00064 -0.00529 0.01593 0.01269 1.95481 A52 1.89615 0.00358 0.00909 0.00386 0.01118 1.90733 A53 1.85378 0.00055 0.00484 -0.00063 0.00396 1.85774 A54 1.74120 -0.00020 -0.04212 0.02314 -0.01641 1.72479 A55 1.98580 -0.00137 0.01662 -0.02100 -0.00597 1.97982 A56 1.97707 0.00048 0.00646 0.00806 0.01488 1.99195 A57 1.88568 0.00091 0.01203 -0.00567 0.01099 1.89667 A58 2.00980 -0.00114 0.01403 -0.02348 -0.01553 1.99426 A59 1.86474 0.00115 -0.00616 0.01599 0.00978 1.87451 D1 1.85646 -0.00184 -0.02038 -0.08265 -0.10127 1.75519 D2 -1.38567 -0.00229 -0.01048 -0.05416 -0.06474 -1.45041 D3 -2.54081 0.00124 0.04132 -0.04594 -0.00110 -2.54190 D4 0.50025 0.00079 0.05123 -0.01745 0.03543 0.53568 D5 -0.03324 -0.01250 -0.16282 -0.17566 -0.35310 -0.38634 D6 3.00782 -0.01295 -0.15292 -0.14717 -0.31657 2.69124 D7 0.65435 0.00157 0.02459 0.06745 0.09189 0.74625 D8 2.78792 0.00057 0.01760 0.07292 0.09162 2.87954 D9 -1.48337 -0.00022 0.01542 0.08997 0.10664 -1.37673 D10 -1.16368 -0.00304 -0.02635 0.05286 0.02933 -1.13435 D11 0.96989 -0.00404 -0.03334 0.05833 0.02905 0.99895 D12 2.98179 -0.00483 -0.03552 0.07539 0.04407 3.02586 D13 2.54644 0.01225 0.11908 0.17102 0.28078 2.82722 D14 -1.60317 0.01125 0.11210 0.17649 0.28050 -1.32267 D15 0.40872 0.01046 0.10991 0.19354 0.29552 0.70424 D16 -0.80008 0.00022 -0.03135 0.00454 -0.02555 -0.82563 D17 1.20331 0.00062 -0.03396 0.00277 -0.02427 1.17903 D18 -2.94552 0.00147 -0.02457 0.01417 -0.00386 -2.94937 D19 1.14962 0.00346 -0.01536 0.03565 0.02284 1.17246 D20 -3.13018 0.00386 -0.01796 0.03389 0.02411 -3.10606 D21 -0.99581 0.00471 -0.00857 0.04528 0.04453 -0.95129 D22 -2.89710 -0.00179 0.07063 0.01343 0.05829 -2.83881 D23 -0.89371 -0.00139 0.06803 0.01166 0.05957 -0.83415 D24 1.24065 -0.00054 0.07742 0.02306 0.07998 1.32063 D25 3.08456 0.00002 0.01830 0.01361 0.03235 3.11691 D26 -0.06558 -0.00044 0.00906 0.01615 0.02480 -0.04078 D27 0.05150 0.00099 0.00860 -0.01667 -0.00647 0.04503 D28 -3.09864 0.00053 -0.00065 -0.01413 -0.01402 -3.11266 D29 -3.10084 -0.00068 -0.01696 -0.00911 -0.02555 -3.12640 D30 0.02781 -0.00225 -0.02687 0.00158 -0.02635 0.00146 D31 -0.04726 -0.00137 -0.00689 0.01573 0.00704 -0.04022 D32 3.08139 -0.00294 -0.01680 0.02642 0.00624 3.08763 D33 -0.02481 -0.00005 -0.00531 0.00742 0.00153 -0.02328 D34 3.13521 -0.00036 -0.00552 0.00463 -0.00151 3.13370 D35 3.12488 0.00039 0.00346 0.00503 0.00869 3.13357 D36 0.00172 0.00008 0.00325 0.00224 0.00565 0.00737 D37 -3.13116 -0.00011 0.00168 -0.00234 -0.00057 -3.13172 D38 -0.00849 -0.00042 -0.00022 0.00408 0.00335 -0.00514 D39 -0.00829 0.00021 0.00181 0.00054 0.00250 -0.00580 D40 3.11438 -0.00009 -0.00009 0.00697 0.00641 3.12079 D41 -3.14105 0.00002 -0.00082 -0.00132 -0.00212 3.14001 D42 0.01915 -0.00029 -0.00104 -0.00414 -0.00521 0.01395 D43 -0.00995 0.00004 -0.00170 0.00389 0.00200 -0.00795 D44 -3.13263 0.00035 0.00021 -0.00258 -0.00192 -3.13455 D45 0.01380 0.00008 0.00221 -0.00561 -0.00294 0.01086 D46 -3.12103 0.00104 0.00719 -0.00681 0.00166 -3.11937 D47 3.13680 -0.00025 0.00035 0.00066 0.00088 3.13768 D48 0.00196 0.00072 0.00533 -0.00053 0.00548 0.00744 D49 0.01680 -0.00017 0.00091 -0.00463 -0.00359 0.01321 D50 -3.13378 -0.00002 -0.00081 -0.00259 -0.00333 -3.13711 D51 -0.00572 0.00009 -0.00019 0.00096 0.00076 -0.00496 D52 3.12840 0.00017 -0.00187 0.00108 -0.00083 3.12757 D53 -3.13809 -0.00006 0.00158 -0.00114 0.00049 -3.13760 D54 -0.00397 0.00002 -0.00010 -0.00102 -0.00110 -0.00507 D55 -0.01278 0.00015 0.00022 0.00358 0.00375 -0.00903 D56 3.13610 0.00007 0.00186 0.00346 0.00529 3.14139 D57 0.01368 0.00069 0.00119 -0.00417 -0.00227 0.01141 D58 -3.11183 0.00269 0.01346 -0.01765 -0.00133 -3.11316 D59 -3.13500 -0.00032 -0.00402 -0.00288 -0.00704 3.14115 D60 0.02268 0.00167 0.00825 -0.01636 -0.00610 0.01658 D61 1.52954 0.00127 0.02139 -0.04833 -0.02652 1.50302 D62 -0.53429 0.00242 0.00484 0.00602 0.01391 -0.52038 D63 -2.57255 -0.00035 0.00769 -0.02929 -0.02046 -2.59301 D64 -1.62622 -0.00051 0.01054 -0.03664 -0.02742 -1.65364 D65 2.59313 0.00063 -0.00601 0.01771 0.01301 2.60614 D66 0.55487 -0.00214 -0.00316 -0.01760 -0.02135 0.53351 D67 -0.82850 -0.00162 0.00189 0.03555 0.03719 -0.79132 D68 1.21027 -0.00013 0.00088 0.05144 0.05209 1.26237 D69 -3.00258 -0.00150 -0.00252 0.04611 0.04356 -2.95902 D70 1.08882 -0.00036 0.01316 -0.00470 0.00828 1.09709 D71 3.12760 0.00113 0.01216 0.01119 0.02318 -3.13241 D72 -1.08526 -0.00024 0.00876 0.00586 0.01465 -1.07061 D73 -3.04129 0.00024 0.01941 0.01515 0.03415 -3.00714 D74 -1.00252 0.00173 0.01841 0.03104 0.04906 -0.95346 D75 1.06782 0.00037 0.01501 0.02571 0.04053 1.10834 D76 0.82854 -0.00161 0.01296 -0.01535 -0.00264 0.82590 D77 -1.25013 -0.00032 0.00925 -0.00058 0.00767 -1.24246 D78 2.95065 -0.00172 0.00013 -0.00193 -0.00269 2.94796 D79 -1.21661 0.00124 0.02555 0.00208 0.02665 -1.18996 D80 2.98790 0.00253 0.02185 0.01686 0.03696 3.02486 D81 0.90550 0.00113 0.01272 0.01551 0.02660 0.93210 D82 2.91184 0.00054 0.01204 -0.00047 0.01203 2.92387 D83 0.83317 0.00182 0.00833 0.01431 0.02233 0.85550 D84 -1.24923 0.00042 -0.00079 0.01296 0.01197 -1.23726 D85 -0.93288 -0.00011 0.00022 -0.01289 -0.01303 -0.94591 D86 -3.09250 0.00001 -0.00582 -0.03309 -0.03977 -3.13226 D87 -2.97884 -0.00115 -0.00498 -0.01951 -0.02445 -3.00328 D88 1.14473 -0.00103 -0.01103 -0.03971 -0.05118 1.09355 D89 1.20367 -0.00135 -0.00860 -0.01319 -0.02198 1.18169 D90 -0.95594 -0.00122 -0.01464 -0.03339 -0.04872 -1.00466 D91 1.02579 0.00053 -0.00590 -0.04377 -0.05180 0.97399 D92 -1.05846 0.00252 0.00116 -0.05037 -0.05093 -1.10940 D93 -3.09333 -0.00068 -0.00721 -0.06105 -0.07022 3.11963 D94 -3.07076 -0.00142 -0.00514 -0.02500 -0.03083 -3.10159 D95 1.12816 0.00057 0.00191 -0.03160 -0.02995 1.09821 D96 -0.90670 -0.00262 -0.00646 -0.04227 -0.04925 -0.95595 Item Value Threshold Converged? Maximum Force 0.016476 0.000450 NO RMS Force 0.003482 0.000300 NO Maximum Displacement 0.536227 0.001800 NO RMS Displacement 0.057747 0.001200 NO Predicted change in Energy=-1.968501D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216007 0.092261 -0.036836 2 6 0 -0.046625 0.004318 1.456347 3 6 0 1.079481 -0.073719 2.235160 4 6 0 0.953638 -0.117363 3.642478 5 6 0 -0.338366 -0.051453 4.245694 6 7 0 -0.481029 -0.080135 5.589994 7 6 0 0.620589 -0.180071 6.297611 8 6 0 1.899240 -0.239176 5.701395 9 7 0 2.070032 -0.203580 4.400639 10 1 0 2.792183 -0.308917 6.324819 11 1 0 0.520172 -0.208668 7.383676 12 6 0 -1.484997 0.063640 3.427122 13 6 0 -1.319002 0.095586 2.069637 14 6 0 -2.351538 0.244394 0.970395 15 6 0 -2.779833 -1.151925 0.447884 16 7 0 -1.573014 -1.960468 0.252596 17 6 0 -0.587149 -1.313091 -0.603427 18 1 0 -0.968683 -1.161068 -1.637558 19 1 0 0.298279 -1.959015 -0.690245 20 1 0 -1.783795 -2.891122 -0.099478 21 1 0 -3.404383 -1.638181 1.209762 22 1 0 -3.385070 -1.034917 -0.472954 23 6 0 -1.459978 0.990838 -0.098772 24 1 0 -1.276100 2.016856 0.250867 25 1 0 -1.914376 1.060192 -1.095809 26 1 0 -3.226821 0.839832 1.261252 27 1 0 -2.461053 0.133874 3.903051 28 1 0 2.084903 -0.119140 1.817008 29 1 0 0.733472 0.485378 -0.450037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505330 0.000000 3 C 2.620649 1.371406 0.000000 4 C 3.866440 2.407176 1.413607 0.000000 5 C 4.286686 2.805116 2.460291 1.427405 0.000000 6 N 5.635705 4.157268 3.700020 2.419189 1.352154 7 C 6.395254 4.890502 4.089670 2.676674 2.268590 8 C 6.124655 4.676121 3.565692 2.268951 2.676038 9 N 5.000467 3.632122 2.384817 1.352249 2.418166 10 H 7.048461 5.644375 4.440043 3.257591 3.766880 11 H 7.463010 5.958175 5.180565 3.767332 3.257106 12 C 3.689195 2.440571 2.831287 2.454807 1.413531 13 C 2.377780 1.415414 2.410141 2.772015 2.391336 14 C 2.366042 2.367786 3.670520 4.265569 3.855901 15 C 2.890702 3.134377 4.387618 5.021409 4.647059 16 N 2.477687 2.763921 3.811313 4.612191 4.594945 17 C 1.560059 2.504077 3.517282 4.672418 5.016731 18 H 2.167871 3.432283 4.513895 5.715191 6.020066 19 H 2.213406 2.929419 3.566877 4.753279 5.329878 20 H 3.370824 3.717784 4.646143 5.402732 5.388274 21 H 3.835907 3.746084 4.858397 5.217599 4.597287 22 H 3.391709 3.993423 5.309426 6.050047 5.702214 23 C 1.535819 2.321462 3.609622 4.588093 4.606383 24 H 2.215996 2.648603 3.722456 4.585809 4.595202 25 H 2.223235 3.334196 4.619988 5.662464 5.679015 26 H 3.362870 3.293902 4.508582 4.905374 4.247877 27 H 4.534828 3.439855 3.919226 3.433821 2.158136 28 H 2.962366 2.165348 1.089857 2.147581 3.431520 29 H 1.107604 2.115247 2.764524 4.142517 4.846329 6 7 8 9 10 6 N 0.000000 7 C 1.313115 0.000000 8 C 2.388176 1.412060 0.000000 9 N 2.817396 2.387454 1.312403 0.000000 10 H 3.362474 2.175583 1.091270 2.057928 0.000000 11 H 2.058208 1.091072 2.175507 3.361637 2.508637 12 C 2.388857 3.568276 4.088652 3.695588 5.179741 13 C 3.622981 4.659803 4.864032 4.124151 5.930602 14 C 4.994479 6.114977 6.378504 5.614048 7.445393 15 C 5.733632 6.835691 7.094097 6.328098 8.142260 16 N 5.763324 6.672625 6.686464 5.793505 7.658620 17 C 6.315846 7.096949 6.861938 5.773413 7.773599 18 H 7.324188 8.151997 7.933164 6.827180 8.847018 19 H 6.601433 7.217940 6.809844 5.669018 7.625844 20 H 6.478344 7.352116 7.365303 6.505837 8.299334 21 H 5.491807 6.649263 7.089457 6.496845 8.144212 22 H 6.790023 7.913067 8.165765 7.362144 9.213862 23 C 5.870893 6.827408 6.814632 5.842285 7.812346 24 H 5.791009 6.707237 6.699306 5.774732 7.671573 25 H 6.932157 7.913720 7.901519 6.905329 8.893362 26 H 5.208044 6.419321 6.866995 6.245087 7.949072 27 H 2.609994 3.915226 4.731317 4.570798 5.801509 28 H 4.562999 4.714205 3.890674 2.585054 4.566905 29 H 6.186824 6.781321 6.302706 5.078396 7.125157 11 12 13 14 15 11 H 0.000000 12 C 4.444005 0.000000 13 C 5.631531 1.367969 0.000000 14 C 7.041460 2.611335 1.515457 0.000000 15 C 7.738539 3.468437 2.514040 1.551181 0.000000 16 N 7.635610 3.765949 2.755634 2.445967 1.465705 17 C 8.138779 4.352797 3.108899 2.831209 2.437025 18 H 9.192737 5.236170 3.930038 3.269409 2.762140 19 H 8.264451 4.921780 3.801833 3.825477 3.379572 20 H 8.276559 4.610510 3.720420 3.361313 2.077620 21 H 7.454050 3.390711 2.845022 2.170224 1.098620 22 H 8.812505 4.475232 3.465754 2.188169 1.108127 23 C 7.832422 3.645854 2.350181 1.579613 2.575322 24 H 7.684823 3.734606 2.645948 2.194518 3.513005 25 H 8.912839 4.651278 3.362289 2.264031 2.832926 26 H 7.254198 2.885727 2.201627 1.097845 2.197376 27 H 4.595627 1.088175 2.160359 2.936780 3.700416 28 H 5.783096 3.920467 3.420014 4.531106 5.158178 29 H 7.867290 4.486851 3.273125 3.404848 3.978736 16 17 18 19 20 16 N 0.000000 17 C 1.457326 0.000000 18 H 2.139377 1.112702 0.000000 19 H 2.095397 1.099426 1.771811 0.000000 20 H 1.017105 2.043552 2.454218 2.356451 0.000000 21 H 2.091399 3.366028 3.777235 4.174047 2.431106 22 H 2.160235 2.814741 2.685357 3.803713 2.479731 23 C 2.974296 2.514875 2.690712 3.484672 3.895442 24 H 3.988391 3.506140 3.709428 4.378574 4.946589 25 H 3.325524 2.763412 2.474232 3.765094 4.077083 26 H 3.405018 3.883294 4.184004 4.905937 4.225391 27 H 4.301244 5.090536 5.882379 5.752605 5.062560 28 H 4.383860 3.797879 4.726947 3.586569 5.130655 29 H 3.434491 2.236529 2.649212 2.494424 4.226142 21 22 23 24 25 21 H 0.000000 22 H 1.787690 0.000000 23 C 3.522033 2.819517 0.000000 24 H 4.336861 3.779549 1.099442 0.000000 25 H 3.849285 2.634458 1.097894 1.770915 0.000000 26 H 2.484900 2.558750 2.234772 2.492303 2.706808 27 H 3.359145 4.622694 4.213208 4.276468 5.113269 28 H 5.727870 6.000265 4.179526 4.279207 5.086212 29 H 4.938247 4.390241 2.278179 2.622036 2.785414 26 27 28 29 26 H 0.000000 27 H 2.839697 0.000000 28 H 5.426132 5.008124 0.000000 29 H 4.328749 5.410907 2.707637 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 2.071519 -1.215432 0.556079 2 6 0 0.659939 -0.735546 0.348303 3 6 0 -0.517159 -1.424642 0.205681 4 6 0 -1.728522 -0.712944 0.049570 5 6 0 -1.725203 0.714317 0.069612 6 7 0 -2.873688 1.414872 -0.066494 7 6 0 -3.974557 0.716890 -0.225184 8 6 0 -3.978980 -0.695096 -0.238976 9 7 0 -2.882260 -1.402317 -0.099529 10 1 0 -4.917068 -1.239269 -0.360376 11 1 0 -4.908362 1.269275 -0.340583 12 6 0 -0.506228 1.406239 0.252404 13 6 0 0.643935 0.679079 0.392773 14 6 0 2.064654 1.149399 0.631441 15 6 0 2.820989 1.268975 -0.717567 16 7 0 2.540939 0.068432 -1.510384 17 6 0 2.843834 -1.166598 -0.798518 18 1 0 3.927606 -1.257089 -0.563239 19 1 0 2.591349 -2.025082 -1.437263 20 1 0 3.016586 0.078978 -2.409357 21 1 0 2.436799 2.142422 -1.262043 22 1 0 3.900769 1.427873 -0.525805 23 6 0 2.592644 -0.087926 1.459349 24 1 0 2.123679 -0.072097 2.453630 25 1 0 3.680174 -0.099409 1.609404 26 1 0 2.132628 2.083967 1.203477 27 1 0 -0.523448 2.493750 0.286299 28 1 0 -0.566372 -2.513299 0.191823 29 1 0 2.009539 -2.237208 0.979067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4255674 0.3606508 0.3280363 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 1063.8880833246 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= 3.13D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-13362/385243/Gau-17905.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.010848 -0.001780 0.000264 Ang= 1.26 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. 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) = -667.452675446 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0093 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 0.017669650 -0.001006122 0.005810040 2 6 0.008121953 -0.000411862 0.014142692 3 6 0.005319446 -0.003301139 -0.011347194 4 6 -0.001893003 0.001203287 -0.001090916 5 6 -0.000413499 0.000226786 -0.001653220 6 7 -0.006262276 -0.000190222 0.006720514 7 6 0.001124139 0.000143013 0.006568217 8 6 0.004183044 -0.000200705 0.005771189 9 7 0.009381034 -0.000649158 -0.001219011 10 1 -0.000807097 -0.000188136 -0.000622889 11 1 0.000031513 -0.000038888 -0.000882341 12 6 -0.005663453 0.000477892 -0.002457274 13 6 -0.013092317 -0.000779500 0.002112285 14 6 0.000930047 0.010669844 -0.007202635 15 6 0.002683759 0.000540340 0.002362719 16 7 -0.000089499 -0.000465633 0.000649403 17 6 0.001907227 0.004719927 -0.011963699 18 1 0.002446459 0.000305385 0.001017082 19 1 -0.001287245 0.002016372 0.003641593 20 1 -0.002420032 0.001431726 0.000520325 21 1 0.000254823 -0.000436582 -0.002250048 22 1 0.000116067 0.001299859 0.001128678 23 6 -0.013140502 -0.003641198 -0.000689327 24 1 0.003302832 -0.003103146 -0.001189719 25 1 -0.000645311 -0.002982312 0.000797702 26 1 0.000434733 -0.003224069 -0.000082000 27 1 0.001261438 -0.000101824 -0.000206289 28 1 -0.001676518 0.000024706 0.000443861 29 1 -0.011777411 -0.002338639 -0.008829737 ------------------------------------------------------------------- Cartesian Forces: Max 0.017669650 RMS 0.004941216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011193810 RMS 0.002705559 Search for a local minimum. Step number 11 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 10 11 DE= -1.59D-02 DEPred=-1.97D-02 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 8.74D-01 DXNew= 5.0454D+00 2.6220D+00 Trust test= 8.09D-01 RLast= 8.74D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00690 0.01057 0.01282 0.01420 0.01833 Eigenvalues --- 0.02000 0.02151 0.02795 0.02812 0.02853 Eigenvalues --- 0.02867 0.02904 0.02920 0.03019 0.03117 Eigenvalues --- 0.03180 0.03430 0.03445 0.03790 0.04301 Eigenvalues --- 0.04504 0.05112 0.05370 0.05734 0.05873 Eigenvalues --- 0.06137 0.06548 0.06947 0.07387 0.07824 Eigenvalues --- 0.08603 0.08869 0.09281 0.09900 0.10408 Eigenvalues --- 0.11882 0.12994 0.15922 0.15996 0.16000 Eigenvalues --- 0.16008 0.17134 0.17366 0.21173 0.22373 Eigenvalues --- 0.23236 0.23486 0.24145 0.24354 0.24755 Eigenvalues --- 0.25000 0.25284 0.27742 0.29785 0.31187 Eigenvalues --- 0.31366 0.31829 0.31928 0.31975 0.32007 Eigenvalues --- 0.32039 0.32272 0.33058 0.33252 0.33269 Eigenvalues --- 0.33297 0.34104 0.36561 0.38445 0.44132 Eigenvalues --- 0.45252 0.45684 0.50519 0.52320 0.56072 Eigenvalues --- 0.56310 0.57781 0.70143 0.71250 0.74515 Eigenvalues --- 0.77236 RFO step: Lambda=-1.22691155D-02 EMin= 6.89736105D-03 Quartic linear search produced a step of 0.11445. Iteration 1 RMS(Cart)= 0.05215131 RMS(Int)= 0.00174781 Iteration 2 RMS(Cart)= 0.00177283 RMS(Int)= 0.00076703 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00076702 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00076702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84466 0.01119 -0.00263 0.08061 0.07790 2.92256 R2 2.94809 -0.00491 -0.00873 -0.07519 -0.08333 2.86476 R3 2.90228 0.00374 -0.00213 -0.00507 -0.00782 2.89445 R4 2.09307 -0.00763 0.00739 -0.08894 -0.08155 2.01152 R5 2.59158 0.00040 -0.00010 0.00407 0.00391 2.59549 R6 2.67474 0.00953 0.00009 0.05660 0.05727 2.73201 R7 2.67133 0.00810 -0.00059 0.04290 0.04228 2.71361 R8 2.05953 -0.00172 -0.00003 -0.01676 -0.01679 2.04274 R9 2.69740 0.00802 -0.00048 0.04837 0.04792 2.74533 R10 2.55538 0.01010 -0.00051 0.04376 0.04326 2.59864 R11 2.55520 0.01018 -0.00053 0.04480 0.04427 2.59948 R12 2.67119 0.00867 -0.00050 0.04428 0.04383 2.71501 R13 2.48143 0.00684 -0.00019 0.02557 0.02538 2.50680 R14 2.66841 0.00525 -0.00038 0.03383 0.03344 2.70184 R15 2.06183 -0.00088 -0.00002 -0.01148 -0.01151 2.05032 R16 2.48008 0.00748 -0.00038 0.03026 0.02987 2.50995 R17 2.06220 -0.00100 0.00003 -0.01270 -0.01268 2.04952 R18 2.58509 0.00261 -0.00012 0.01279 0.01270 2.59779 R19 2.05635 -0.00123 -0.00001 -0.01410 -0.01411 2.04224 R20 2.86380 0.00371 0.00111 0.01350 0.01507 2.87887 R21 2.93131 -0.00275 0.00015 -0.02833 -0.02870 2.90260 R22 2.98504 -0.00634 0.00128 -0.03710 -0.03527 2.94976 R23 2.07463 -0.00212 -0.00013 -0.02130 -0.02143 2.05320 R24 2.76978 -0.00064 0.00110 0.00318 0.00395 2.77373 R25 2.07609 -0.00152 0.00005 -0.01681 -0.01676 2.05933 R26 2.09406 -0.00086 0.00032 -0.01145 -0.01113 2.08292 R27 2.75395 0.00250 0.00206 0.01342 0.01484 2.76879 R28 1.92205 -0.00099 0.00030 -0.01000 -0.00970 1.91235 R29 2.10270 -0.00174 0.00108 -0.01929 -0.01820 2.08450 R30 2.07761 -0.00251 0.00096 -0.02832 -0.02736 2.05025 R31 2.07764 -0.00272 -0.00035 -0.02583 -0.02618 2.05147 R32 2.07472 -0.00065 0.00013 -0.01057 -0.01043 2.06428 A1 1.91176 0.00273 0.00187 0.02169 0.02386 1.93562 A2 1.73688 0.00038 0.00209 0.03371 0.03493 1.77181 A3 1.86955 0.00354 0.00854 0.07619 0.08435 1.95390 A4 1.89623 -0.00367 0.00909 -0.05267 -0.04443 1.85180 A5 1.96945 -0.00278 0.02038 -0.02909 -0.01603 1.95342 A6 2.06194 0.00083 -0.03985 -0.03207 -0.07453 1.98741 A7 2.29032 -0.00113 0.00184 -0.01155 -0.00940 2.28092 A8 1.90168 -0.00396 -0.00208 -0.02526 -0.02784 1.87385 A9 2.08950 0.00510 0.00052 0.03625 0.03687 2.12637 A10 2.08751 -0.00218 -0.00047 -0.02125 -0.02189 2.06562 A11 2.14361 0.00086 0.00016 0.01388 0.01409 2.15771 A12 2.05196 0.00133 0.00029 0.00756 0.00790 2.05986 A13 2.09424 -0.00059 0.00024 0.00044 0.00058 2.09483 A14 2.07904 0.00109 -0.00027 -0.00292 -0.00318 2.07586 A15 2.10980 -0.00050 0.00004 0.00263 0.00270 2.11249 A16 2.11141 -0.00089 -0.00030 -0.00238 -0.00267 2.10874 A17 2.08664 0.00023 0.00021 0.00366 0.00389 2.09053 A18 2.08504 0.00066 0.00009 -0.00128 -0.00121 2.08383 A19 2.03628 0.00029 0.00033 -0.00561 -0.00528 2.03100 A20 2.13569 0.00060 -0.00006 0.00742 0.00733 2.14302 A21 2.05014 -0.00035 0.00006 -0.00349 -0.00344 2.04670 A22 2.09733 -0.00025 0.00000 -0.00386 -0.00386 2.09347 A23 2.13553 0.00059 -0.00037 0.00724 0.00684 2.14237 A24 2.09718 -0.00024 0.00024 -0.00329 -0.00305 2.09414 A25 2.05044 -0.00034 0.00013 -0.00389 -0.00376 2.04668 A26 2.03754 -0.00009 0.00037 -0.00921 -0.00884 2.02870 A27 2.06932 0.00063 0.00003 0.00187 0.00189 2.07121 A28 2.07097 -0.00070 0.00042 -0.00940 -0.00902 2.06195 A29 2.14283 0.00006 -0.00045 0.00738 0.00688 2.14971 A30 2.13832 -0.00318 -0.00049 -0.02051 -0.02107 2.11726 A31 1.88023 0.00031 0.00070 -0.00327 -0.00259 1.87765 A32 2.26453 0.00287 -0.00021 0.02359 0.02338 2.28791 A33 1.92204 -0.00039 -0.00161 -0.02909 -0.03023 1.89181 A34 1.72420 0.00315 -0.00055 0.05344 0.05152 1.77572 A35 1.98701 -0.00109 0.00051 0.01143 0.01050 1.99751 A36 1.93180 -0.00368 -0.00333 -0.04527 -0.04768 1.88413 A37 1.93620 0.00045 0.00120 -0.01307 -0.01160 1.92461 A38 1.95306 0.00160 0.00347 0.02638 0.02835 1.98141 A39 1.89031 0.00234 0.00142 0.01716 0.01797 1.90829 A40 1.89841 0.00045 0.00013 0.01864 0.01911 1.91752 A41 1.91311 -0.00172 -0.00124 -0.03743 -0.03891 1.87421 A42 1.89264 -0.00038 0.00073 0.00308 0.00330 1.89594 A43 1.97930 -0.00059 -0.00070 0.00888 0.00868 1.98798 A44 1.88864 -0.00005 -0.00027 -0.00920 -0.00942 1.87921 A45 1.97166 -0.00082 0.00261 -0.00014 0.00123 1.97289 A46 1.96085 -0.00145 -0.00014 -0.03112 -0.03140 1.92945 A47 1.92126 0.00108 0.00085 0.01490 0.01655 1.93781 A48 1.92599 -0.00061 -0.00496 -0.01007 -0.01487 1.91113 A49 1.87134 -0.00031 0.00179 -0.02433 -0.02197 1.84936 A50 1.94586 -0.00115 0.00026 -0.03318 -0.03342 1.91244 A51 1.95481 0.00037 0.00145 0.02457 0.02524 1.98005 A52 1.90733 0.00103 0.00128 0.01895 0.01987 1.92720 A53 1.85774 0.00067 0.00045 0.02415 0.02365 1.88139 A54 1.72479 0.00338 -0.00188 0.02172 0.01891 1.74370 A55 1.97982 -0.00327 -0.00068 -0.03641 -0.03723 1.94260 A56 1.99195 -0.00064 0.00170 -0.00636 -0.00427 1.98768 A57 1.89667 0.00003 0.00126 0.02611 0.02762 1.92429 A58 1.99426 -0.00154 -0.00178 -0.03650 -0.03738 1.95688 A59 1.87451 0.00188 0.00112 0.02890 0.02999 1.90450 D1 1.75519 -0.00051 -0.01159 -0.00060 -0.01200 1.74319 D2 -1.45041 -0.00001 -0.00741 -0.01011 -0.01723 -1.46764 D3 -2.54190 -0.00349 -0.00013 -0.03634 -0.03666 -2.57856 D4 0.53568 -0.00300 0.00406 -0.04586 -0.04189 0.49379 D5 -0.38634 -0.00095 -0.04041 -0.02529 -0.06591 -0.45226 D6 2.69124 -0.00045 -0.03623 -0.03481 -0.07115 2.62010 D7 0.74625 0.00007 0.01052 -0.01904 -0.00898 0.73727 D8 2.87954 -0.00004 0.01049 -0.01044 -0.00065 2.87890 D9 -1.37673 -0.00003 0.01220 -0.01365 -0.00219 -1.37892 D10 -1.13435 0.00012 0.00336 -0.04297 -0.03833 -1.17268 D11 0.99895 0.00001 0.00333 -0.03437 -0.03000 0.96895 D12 3.02586 0.00001 0.00504 -0.03758 -0.03154 2.99432 D13 2.82722 0.00462 0.03214 0.07312 0.10576 2.93298 D14 -1.32267 0.00451 0.03210 0.08172 0.11409 -1.20858 D15 0.70424 0.00451 0.03382 0.07850 0.11255 0.81679 D16 -0.82563 0.00176 -0.00292 0.06467 0.06232 -0.76331 D17 1.17903 0.00244 -0.00278 0.09313 0.08995 1.26898 D18 -2.94937 0.00179 -0.00044 0.09744 0.09695 -2.85242 D19 1.17246 0.00372 0.00261 0.08598 0.08817 1.26063 D20 -3.10606 0.00440 0.00276 0.11445 0.11580 -2.99026 D21 -0.95129 0.00375 0.00510 0.11876 0.12280 -0.82848 D22 -2.83881 -0.00316 0.00667 -0.03652 -0.02738 -2.86619 D23 -0.83415 -0.00249 0.00682 -0.00806 0.00025 -0.83389 D24 1.32063 -0.00314 0.00915 -0.00375 0.00726 1.32789 D25 3.11691 0.00001 0.00370 -0.02943 -0.02574 3.09117 D26 -0.04078 0.00022 0.00284 -0.01449 -0.01175 -0.05253 D27 0.04503 -0.00023 -0.00074 -0.01701 -0.01765 0.02738 D28 -3.11266 -0.00003 -0.00160 -0.00207 -0.00366 -3.11632 D29 -3.12640 -0.00043 -0.00292 0.01051 0.00765 -3.11874 D30 0.00146 -0.00067 -0.00302 -0.00242 -0.00503 -0.00357 D31 -0.04022 -0.00021 0.00081 0.00056 0.00129 -0.03894 D32 3.08763 -0.00045 0.00071 -0.01237 -0.01139 3.07623 D33 -0.02328 0.00052 0.00017 0.02098 0.02098 -0.00230 D34 3.13370 0.00018 -0.00017 0.00965 0.00928 -3.14021 D35 3.13357 0.00032 0.00099 0.00674 0.00770 3.14127 D36 0.00737 -0.00002 0.00065 -0.00459 -0.00400 0.00337 D37 -3.13172 -0.00026 -0.00007 -0.00840 -0.00858 -3.14030 D38 -0.00514 -0.00020 0.00038 -0.00767 -0.00747 -0.01261 D39 -0.00580 0.00010 0.00029 0.00309 0.00332 -0.00247 D40 3.12079 0.00016 0.00073 0.00381 0.00443 3.12522 D41 3.14001 0.00016 -0.00024 0.00688 0.00671 -3.13647 D42 0.01395 -0.00018 -0.00060 -0.00454 -0.00510 0.00885 D43 -0.00795 0.00009 0.00023 0.00230 0.00255 -0.00540 D44 -3.13455 0.00003 -0.00022 0.00154 0.00140 -3.13314 D45 0.01086 -0.00025 -0.00034 -0.00835 -0.00875 0.00211 D46 -3.11937 0.00011 0.00019 0.00557 0.00573 -3.11364 D47 3.13768 -0.00020 0.00010 -0.00764 -0.00768 3.13000 D48 0.00744 0.00015 0.00063 0.00627 0.00681 0.01425 D49 0.01321 -0.00017 -0.00041 -0.00600 -0.00640 0.00681 D50 -3.13711 0.00006 -0.00038 0.00325 0.00287 -3.13423 D51 -0.00496 0.00009 0.00009 0.00471 0.00477 -0.00019 D52 3.12757 0.00029 -0.00009 0.01305 0.01295 3.14052 D53 -3.13760 -0.00014 0.00006 -0.00480 -0.00475 3.14084 D54 -0.00507 0.00006 -0.00013 0.00354 0.00343 -0.00164 D55 -0.00903 0.00008 0.00043 0.00086 0.00130 -0.00772 D56 3.14139 -0.00011 0.00061 -0.00727 -0.00666 3.13473 D57 0.01141 0.00035 -0.00026 0.01138 0.01128 0.02269 D58 -3.11316 0.00068 -0.00015 0.02775 0.02768 -3.08548 D59 3.14115 -0.00003 -0.00081 -0.00327 -0.00409 3.13706 D60 0.01658 0.00031 -0.00070 0.01311 0.01231 0.02889 D61 1.50302 -0.00103 -0.00304 0.00497 0.00180 1.50482 D62 -0.52038 0.00171 0.00159 0.04011 0.04193 -0.47845 D63 -2.59301 -0.00157 -0.00234 -0.02705 -0.02947 -2.62248 D64 -1.65364 -0.00136 -0.00314 -0.00971 -0.01308 -1.66672 D65 2.60614 0.00138 0.00149 0.02543 0.02705 2.63319 D66 0.53351 -0.00190 -0.00244 -0.04173 -0.04435 0.48916 D67 -0.79132 -0.00213 0.00426 -0.05679 -0.05271 -0.84402 D68 1.26237 -0.00103 0.00596 -0.03328 -0.02723 1.23514 D69 -2.95902 -0.00182 0.00499 -0.05502 -0.04998 -3.00900 D70 1.09709 -0.00048 0.00095 -0.03164 -0.03066 1.06643 D71 -3.13241 0.00062 0.00265 -0.00813 -0.00518 -3.13759 D72 -1.07061 -0.00017 0.00168 -0.02987 -0.02793 -1.09854 D73 -3.00714 -0.00076 0.00391 -0.04001 -0.03599 -3.04313 D74 -0.95346 0.00035 0.00562 -0.01650 -0.01051 -0.96397 D75 1.10834 -0.00044 0.00464 -0.03824 -0.03326 1.07508 D76 0.82590 -0.00144 -0.00030 -0.05753 -0.05896 0.76694 D77 -1.24246 0.00062 0.00088 -0.03651 -0.03662 -1.27908 D78 2.94796 -0.00080 -0.00031 -0.06831 -0.06956 2.87840 D79 -1.18996 -0.00126 0.00305 -0.03520 -0.03209 -1.22205 D80 3.02486 0.00080 0.00423 -0.01417 -0.00975 3.01511 D81 0.93210 -0.00062 0.00304 -0.04597 -0.04269 0.88941 D82 2.92387 -0.00028 0.00138 -0.00377 -0.00193 2.92194 D83 0.85550 0.00177 0.00256 0.01726 0.02041 0.87591 D84 -1.23726 0.00036 0.00137 -0.01454 -0.01253 -1.24979 D85 -0.94591 -0.00007 -0.00149 0.02726 0.02664 -0.91927 D86 -3.13226 0.00031 -0.00455 0.03246 0.02856 -3.10370 D87 -3.00328 -0.00169 -0.00280 -0.00608 -0.00846 -3.01175 D88 1.09355 -0.00131 -0.00586 -0.00089 -0.00654 1.08701 D89 1.18169 -0.00098 -0.00252 -0.00227 -0.00441 1.17729 D90 -1.00466 -0.00060 -0.00558 0.00292 -0.00249 -1.00715 D91 0.97399 0.00071 -0.00593 0.00751 0.00253 0.97652 D92 -1.10940 0.00126 -0.00583 0.02892 0.02406 -1.08533 D93 3.11963 -0.00044 -0.00804 -0.02801 -0.03586 3.08377 D94 -3.10159 -0.00099 -0.00353 -0.02212 -0.02517 -3.12676 D95 1.09821 -0.00043 -0.00343 -0.00071 -0.00364 1.09457 D96 -0.95595 -0.00214 -0.00564 -0.05764 -0.06356 -1.01951 Item Value Threshold Converged? Maximum Force 0.011194 0.000450 NO RMS Force 0.002706 0.000300 NO Maximum Displacement 0.296398 0.001800 NO RMS Displacement 0.052264 0.001200 NO Predicted change in Energy=-7.506544D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219944 0.077549 -0.049695 2 6 0 -0.033329 -0.023481 1.482228 3 6 0 1.107779 -0.114667 2.241169 4 6 0 0.976119 -0.133105 3.670983 5 6 0 -0.340010 -0.053376 4.280880 6 7 0 -0.485028 -0.068160 5.648717 7 6 0 0.631483 -0.164470 6.358540 8 6 0 1.926629 -0.241360 5.757806 9 7 0 2.110880 -0.222437 4.442573 10 1 0 2.810077 -0.318092 6.382229 11 1 0 0.533495 -0.184497 7.438904 12 6 0 -1.506157 0.059509 3.449294 13 6 0 -1.342947 0.086757 2.084600 14 6 0 -2.354181 0.261022 0.958596 15 6 0 -2.763487 -1.131149 0.455009 16 7 0 -1.559165 -1.937405 0.222669 17 6 0 -0.580768 -1.271025 -0.640713 18 1 0 -0.959436 -1.065643 -1.656189 19 1 0 0.314060 -1.876971 -0.736756 20 1 0 -1.806366 -2.847711 -0.143827 21 1 0 -3.377358 -1.630308 1.204384 22 1 0 -3.384540 -0.986679 -0.444071 23 6 0 -1.484421 0.936340 -0.147757 24 1 0 -1.280327 1.970078 0.113465 25 1 0 -1.966648 0.903345 -1.127372 26 1 0 -3.234557 0.837025 1.229982 27 1 0 -2.469749 0.143509 3.931333 28 1 0 2.102290 -0.175412 1.821932 29 1 0 0.629780 0.505971 -0.526640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546551 0.000000 3 C 2.654779 1.373475 0.000000 4 C 3.913871 2.412810 1.435981 0.000000 5 C 4.334217 2.815564 2.502053 1.452766 0.000000 6 N 5.706435 4.191141 3.761726 2.459797 1.375583 7 C 6.469078 4.923441 4.145127 2.709746 2.296260 8 C 6.199721 4.708447 3.612935 2.295652 2.711881 9 N 5.069833 3.660719 2.421571 1.375142 2.462030 10 H 7.120899 5.672897 4.481917 3.278487 3.795892 11 H 7.530966 5.985750 5.229831 3.794179 3.279226 12 C 3.727948 2.458751 2.884886 2.499588 1.436724 13 C 2.411729 1.445719 2.463969 2.818336 2.418504 14 C 2.367548 2.396139 3.710970 4.313151 3.897858 15 C 2.860994 3.120235 4.382956 5.032219 4.655333 16 N 2.434695 2.752775 3.809109 4.644786 4.637346 17 C 1.515965 2.522486 3.534628 4.723291 5.075698 18 H 2.105840 3.434157 4.512996 5.744106 6.054516 19 H 2.139477 2.912043 3.550175 4.786183 5.378659 20 H 3.329075 3.709985 4.652953 5.446474 5.434753 21 H 3.802467 3.720433 4.846498 5.222881 4.601850 22 H 3.361961 3.983590 5.305831 6.056204 5.697840 23 C 1.531679 2.384067 3.678462 4.666984 4.679961 24 H 2.175477 2.720808 3.817897 4.708594 4.727146 25 H 2.212307 3.377387 4.672849 5.723488 5.728041 26 H 3.361885 3.324448 4.558958 4.962804 4.298742 27 H 4.573244 3.458633 3.965100 3.466743 2.167195 28 H 2.993283 2.167799 1.080973 2.165419 3.467874 29 H 1.064450 2.180730 2.876533 4.260094 4.936153 6 7 8 9 10 6 N 0.000000 7 C 1.326544 0.000000 8 C 2.420327 1.429754 0.000000 9 N 2.866588 2.421344 1.328211 0.000000 10 H 3.384999 2.184132 1.084561 2.064047 0.000000 11 H 2.062933 1.084984 2.184067 3.386382 2.513411 12 C 2.428264 3.617095 4.147742 3.761523 5.232071 13 C 3.669190 4.714663 4.928512 4.193395 5.990086 14 C 5.059579 6.185032 6.450592 5.684066 7.511373 15 C 5.770263 6.878369 7.135024 6.362852 8.176651 16 N 5.838652 6.752122 6.757593 5.849611 7.723512 17 C 6.404138 7.189127 6.948978 5.846735 7.856693 18 H 7.387943 8.220646 7.998508 6.879879 8.909783 19 H 6.684655 7.305932 6.888754 5.726386 7.703256 20 H 6.559376 7.444707 7.453696 6.578142 8.384505 21 H 5.527927 6.692145 7.127068 6.526004 8.174126 22 H 6.809767 7.942291 8.199225 7.393443 9.242222 23 C 5.967154 6.929699 6.920831 5.944753 7.915619 24 H 5.951969 6.871119 6.858105 5.920185 7.827166 25 H 7.003885 7.995585 7.992098 6.994134 8.983491 26 H 5.282470 6.500104 6.949959 6.325891 8.026054 27 H 2.633122 3.950167 4.776219 4.623576 5.839223 28 H 4.620606 4.769088 3.940344 2.621077 4.617102 29 H 6.301386 6.917745 6.460230 5.236154 7.291450 11 12 13 14 15 11 H 0.000000 12 C 4.487394 0.000000 13 C 5.680069 1.374689 0.000000 14 C 7.108555 2.638812 1.523433 0.000000 15 C 7.780812 3.458943 2.481289 1.535991 0.000000 16 N 7.715307 3.794942 2.758763 2.450861 1.467795 17 C 8.228143 4.399412 3.138761 2.837243 2.446310 18 H 9.258833 5.256504 3.933016 3.246914 2.777777 19 H 8.351889 4.958444 3.816013 3.816378 3.383467 20 H 8.370512 4.631692 3.713724 3.343599 2.054573 21 H 7.500292 3.375870 2.803912 2.164355 1.089753 22 H 8.839445 4.447598 3.422652 2.141465 1.102236 23 C 7.930049 3.702443 2.392744 1.560946 2.504765 24 H 7.848198 3.850848 2.726938 2.188214 3.454566 25 H 8.989727 4.676536 3.372326 2.216759 2.697785 26 H 7.334332 2.918431 2.207138 1.086505 2.167072 27 H 4.629267 1.080707 2.164100 2.977303 3.714279 28 H 5.831945 3.965399 3.465168 4.560258 5.143704 29 H 7.995993 4.535373 3.299389 3.342148 3.893335 16 17 18 19 20 16 N 0.000000 17 C 1.465179 0.000000 18 H 2.156328 1.103070 0.000000 19 H 2.105498 1.084948 1.767881 0.000000 20 H 1.011970 2.057892 2.486020 2.406265 0.000000 21 H 2.088994 3.369626 3.787885 4.177970 2.401616 22 H 2.163427 2.825006 2.712304 3.815485 2.458499 23 C 2.898485 2.435581 2.561038 3.390601 3.797723 24 H 3.918941 3.400429 3.528491 4.250262 4.853247 25 H 3.171516 2.624002 2.273991 3.617232 3.881168 26 H 3.393977 3.871172 4.138394 4.881241 4.183821 27 H 4.348972 5.145169 5.912994 5.798534 5.098471 28 H 4.366751 3.803129 4.718475 3.555271 5.126693 29 H 3.364972 2.153174 2.504289 2.412932 4.162756 21 22 23 24 25 21 H 0.000000 22 H 1.769665 0.000000 23 C 3.463983 2.719606 0.000000 24 H 4.307020 3.671644 1.085590 0.000000 25 H 3.721100 2.459574 1.092372 1.774439 0.000000 26 H 2.471595 2.480090 2.229575 2.519808 2.677519 27 H 3.377342 4.610676 4.270647 4.396271 5.140132 28 H 5.703037 5.991513 4.240302 4.354777 5.139880 29 H 4.859762 4.283642 2.190575 2.490352 2.694481 26 27 28 29 26 H 0.000000 27 H 2.891918 0.000000 28 H 5.464189 5.045278 0.000000 29 H 4.257748 5.441690 2.854533 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 2.103842 -1.200757 0.557224 2 6 0 0.648245 -0.729645 0.331143 3 6 0 -0.514157 -1.448066 0.192846 4 6 0 -1.748494 -0.727694 0.053135 5 6 0 -1.747478 0.725037 0.063167 6 7 0 -2.920436 1.431589 -0.067912 7 6 0 -4.027699 0.714521 -0.207554 8 6 0 -4.028302 -0.715209 -0.215816 9 7 0 -2.919762 -1.434951 -0.084461 10 1 0 -4.961091 -1.256192 -0.332080 11 1 0 -4.960569 1.257186 -0.319171 12 6 0 -0.510374 1.436593 0.228805 13 6 0 0.651170 0.715486 0.372294 14 6 0 2.084293 1.165715 0.625867 15 6 0 2.809655 1.257528 -0.724944 16 7 0 2.565701 0.030125 -1.492009 17 6 0 2.884593 -1.187573 -0.742162 18 1 0 3.947801 -1.262271 -0.457957 19 1 0 2.634638 -2.067636 -1.325364 20 1 0 3.064952 0.055983 -2.371874 21 1 0 2.427669 2.105084 -1.293536 22 1 0 3.874647 1.448455 -0.514555 23 6 0 2.668022 -0.055453 1.403405 24 1 0 2.273494 -0.080659 2.414453 25 1 0 3.759340 -0.032706 1.445641 26 1 0 2.171849 2.105074 1.164784 27 1 0 -0.543489 2.516379 0.258717 28 1 0 -0.552482 -2.528297 0.181290 29 1 0 2.144817 -2.150636 1.035870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4276577 0.3537917 0.3201216 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 1057.2660834114 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= 3.53D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-13362/385243/Gau-17905.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.007058 -0.001438 -0.001266 Ang= 0.84 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. 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) = -667.452878538 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0097 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 -0.007008288 0.002100259 0.025565964 2 6 -0.007067402 0.006178784 -0.004126213 3 6 -0.010968232 -0.001252746 0.008194739 4 6 -0.001549190 -0.000519107 0.004358828 5 6 0.005193557 -0.000740578 0.000720901 6 7 0.007625073 -0.000479769 -0.007967637 7 6 0.002533355 -0.000008146 -0.012412036 8 6 -0.010832672 0.001071932 -0.007547652 9 7 -0.011527701 0.000421319 0.003407048 10 1 0.002540214 -0.000095675 0.001486159 11 1 -0.000479066 0.000100245 0.002664863 12 6 0.012321373 -0.000218283 -0.002210324 13 6 0.009826710 0.005070043 -0.000300065 14 6 0.007991364 -0.000578790 0.001588760 15 6 0.000822861 -0.001624665 -0.002966548 16 7 -0.000815148 0.002750662 -0.002367752 17 6 -0.002675927 -0.006936732 -0.004022037 18 1 -0.000099156 -0.004081412 -0.004082873 19 1 0.003193706 -0.008929286 0.000976915 20 1 -0.000749342 -0.003125564 -0.001923687 21 1 -0.001944290 -0.003227509 0.002565166 22 1 -0.001734912 -0.001720536 -0.003326319 23 6 -0.007425156 -0.000886930 0.012932951 24 1 0.000323017 0.007079562 0.000657324 25 1 0.000486302 0.000243490 -0.002368118 26 1 -0.004165454 0.002344576 0.002324504 27 1 -0.003448536 0.000302285 0.001829928 28 1 0.003105417 -0.000043378 -0.001772389 29 1 0.016527524 0.006805949 -0.011880401 ------------------------------------------------------------------- Cartesian Forces: Max 0.025565964 RMS 0.005955345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021257856 RMS 0.003945110 Search for a local minimum. Step number 12 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 11 12 DE= -2.03D-04 DEPred=-7.51D-03 R= 2.71D-02 Trust test= 2.71D-02 RLast= 4.84D-01 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00729 0.01053 0.01327 0.01424 0.01797 Eigenvalues --- 0.02031 0.02143 0.02804 0.02833 0.02853 Eigenvalues --- 0.02869 0.02908 0.02923 0.03019 0.03118 Eigenvalues --- 0.03179 0.03439 0.03763 0.04122 0.04420 Eigenvalues --- 0.04754 0.05076 0.05389 0.05805 0.05920 Eigenvalues --- 0.06272 0.06543 0.07189 0.07433 0.08461 Eigenvalues --- 0.08846 0.09119 0.09285 0.09846 0.10685 Eigenvalues --- 0.11831 0.13656 0.15937 0.15990 0.16000 Eigenvalues --- 0.16007 0.17211 0.18765 0.22071 0.22370 Eigenvalues --- 0.23205 0.23485 0.24302 0.24519 0.25001 Eigenvalues --- 0.25046 0.26251 0.28040 0.30706 0.31354 Eigenvalues --- 0.31701 0.31895 0.31963 0.32005 0.32038 Eigenvalues --- 0.32179 0.32880 0.33248 0.33266 0.33288 Eigenvalues --- 0.33845 0.34010 0.36631 0.41076 0.44459 Eigenvalues --- 0.45408 0.48990 0.50720 0.52955 0.56042 Eigenvalues --- 0.56419 0.58562 0.70369 0.72518 0.74983 Eigenvalues --- 0.77244 RFO step: Lambda=-3.96871255D-03 EMin= 7.29329698D-03 Quartic linear search produced a step of -0.49108. Iteration 1 RMS(Cart)= 0.04239018 RMS(Int)= 0.00150237 Iteration 2 RMS(Cart)= 0.00161773 RMS(Int)= 0.00047703 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00047703 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92256 -0.00991 -0.03825 0.00871 -0.02904 2.89352 R2 2.86476 0.02017 0.04092 0.02293 0.06347 2.92823 R3 2.89445 0.00667 0.00384 0.03101 0.03448 2.92893 R4 2.01152 0.02126 0.04005 0.01155 0.05160 2.06312 R5 2.59549 -0.00653 -0.00192 -0.00644 -0.00828 2.58721 R6 2.73201 -0.01031 -0.02812 0.00469 -0.02352 2.70850 R7 2.71361 -0.00901 -0.02076 0.00074 -0.01998 2.69364 R8 2.04274 0.00355 0.00824 0.00174 0.00998 2.05273 R9 2.74533 -0.01440 -0.02353 -0.00521 -0.02878 2.71655 R10 2.59864 -0.01233 -0.02125 0.00011 -0.02113 2.57751 R11 2.59948 -0.01306 -0.02174 -0.00028 -0.02203 2.57745 R12 2.71501 -0.01022 -0.02152 0.00039 -0.02122 2.69380 R13 2.50680 -0.00938 -0.01246 -0.00107 -0.01353 2.49327 R14 2.70184 -0.01087 -0.01642 -0.00508 -0.02150 2.68034 R15 2.05032 0.00270 0.00565 0.00236 0.00802 2.05834 R16 2.50995 -0.01075 -0.01467 -0.00131 -0.01597 2.49398 R17 2.04952 0.00293 0.00623 0.00241 0.00863 2.05816 R18 2.59779 -0.00681 -0.00624 -0.00328 -0.00956 2.58822 R19 2.04224 0.00392 0.00693 0.00341 0.01034 2.05258 R20 2.87887 -0.00347 -0.00740 0.00348 -0.00449 2.87438 R21 2.90260 0.01051 0.01410 0.00826 0.02269 2.92530 R22 2.94976 -0.00357 0.01732 -0.04097 -0.02413 2.92563 R23 2.05320 0.00520 0.01052 0.00330 0.01382 2.06702 R24 2.77373 0.00098 -0.00194 -0.00499 -0.00624 2.76749 R25 2.05933 0.00434 0.00823 0.00343 0.01166 2.07099 R26 2.08292 0.00347 0.00547 0.00321 0.00868 2.09160 R27 2.76879 -0.00173 -0.00729 0.00577 -0.00107 2.76772 R28 1.91235 0.00369 0.00477 0.00225 0.00701 1.91936 R29 2.08450 0.00304 0.00894 0.00080 0.00974 2.09424 R30 2.05025 0.00753 0.01344 0.00563 0.01907 2.06932 R31 2.05147 0.00696 0.01285 0.00478 0.01763 2.06910 R32 2.06428 0.00190 0.00512 0.00183 0.00696 2.07124 A1 1.93562 0.00216 -0.01172 0.00584 -0.00610 1.92952 A2 1.77181 -0.00416 -0.01715 -0.01466 -0.03105 1.74076 A3 1.95390 0.00064 -0.04142 0.04424 0.00163 1.95552 A4 1.85180 0.00152 0.02182 0.01379 0.03519 1.88699 A5 1.95342 -0.00211 0.00787 -0.02309 -0.01152 1.94191 A6 1.98741 0.00199 0.03660 -0.02632 0.01177 1.99917 A7 2.28092 -0.00149 0.00462 -0.00580 -0.00200 2.27893 A8 1.87385 0.00391 0.01367 -0.00042 0.01334 1.88718 A9 2.12637 -0.00235 -0.01811 0.00931 -0.00937 2.11700 A10 2.06562 0.00163 0.01075 -0.00229 0.00866 2.07427 A11 2.15771 -0.00126 -0.00692 -0.00138 -0.00838 2.14932 A12 2.05986 -0.00038 -0.00388 0.00369 -0.00027 2.05959 A13 2.09483 -0.00024 -0.00029 -0.00208 -0.00229 2.09254 A14 2.07586 -0.00025 0.00156 0.00242 0.00396 2.07982 A15 2.11249 0.00049 -0.00132 -0.00033 -0.00168 2.11081 A16 2.10874 0.00131 0.00131 0.00044 0.00177 2.11051 A17 2.09053 0.00061 -0.00191 0.00207 0.00009 2.09062 A18 2.08383 -0.00192 0.00059 -0.00241 -0.00179 2.08204 A19 2.03100 -0.00081 0.00259 -0.00042 0.00216 2.03316 A20 2.14302 -0.00040 -0.00360 0.00015 -0.00344 2.13958 A21 2.04670 -0.00005 0.00169 -0.00118 0.00051 2.04721 A22 2.09347 0.00045 0.00190 0.00103 0.00293 2.09640 A23 2.14237 -0.00039 -0.00336 0.00046 -0.00289 2.13948 A24 2.09414 0.00045 0.00150 0.00080 0.00230 2.09644 A25 2.04668 -0.00006 0.00185 -0.00126 0.00059 2.04727 A26 2.02870 -0.00020 0.00434 -0.00024 0.00411 2.03281 A27 2.07121 0.00064 -0.00093 0.00464 0.00360 2.07481 A28 2.06195 -0.00040 0.00443 -0.00389 0.00057 2.06252 A29 2.14971 -0.00023 -0.00338 -0.00056 -0.00391 2.14580 A30 2.11726 -0.00028 0.01035 -0.01070 -0.00015 2.11711 A31 1.87765 0.00141 0.00127 0.00686 0.00767 1.88531 A32 2.28791 -0.00110 -0.01148 0.00412 -0.00720 2.28071 A33 1.89181 0.00225 0.01484 0.02660 0.04081 1.93263 A34 1.77572 -0.00321 -0.02530 -0.00080 -0.02499 1.75073 A35 1.99751 0.00022 -0.00516 -0.00312 -0.00768 1.98983 A36 1.88413 0.00159 0.02341 -0.03467 -0.01191 1.87222 A37 1.92461 -0.00079 0.00570 -0.00989 -0.00395 1.92066 A38 1.98141 0.00004 -0.01392 0.02135 0.00782 1.98923 A39 1.90829 0.00070 -0.00883 0.01519 0.00608 1.91437 A40 1.91752 0.00060 -0.00938 0.01484 0.00588 1.92340 A41 1.87421 0.00144 0.01911 -0.00688 0.01211 1.88632 A42 1.89594 -0.00167 -0.00162 -0.01017 -0.01166 1.88427 A43 1.98798 -0.00083 -0.00426 -0.00561 -0.00976 1.97822 A44 1.87921 -0.00017 0.00463 -0.00666 -0.00227 1.87694 A45 1.97289 0.00330 -0.00061 0.03317 0.03291 2.00580 A46 1.92945 0.00012 0.01542 -0.00544 0.00957 1.93901 A47 1.93781 -0.00149 -0.00813 0.00522 -0.00344 1.93437 A48 1.91113 -0.00329 0.00730 -0.01015 -0.00464 1.90648 A49 1.84936 0.00315 0.01079 0.02246 0.03329 1.88266 A50 1.91244 0.00519 0.01641 0.00520 0.02190 1.93434 A51 1.98005 -0.00100 -0.01239 0.01650 0.00471 1.98476 A52 1.92720 -0.00211 -0.00976 -0.03443 -0.04349 1.88371 A53 1.88139 -0.00143 -0.01161 0.00287 -0.00922 1.87217 A54 1.74370 -0.00103 -0.00929 0.01814 0.00863 1.75234 A55 1.94260 0.00127 0.01828 -0.02315 -0.00470 1.93790 A56 1.98768 -0.00083 0.00210 -0.00920 -0.00716 1.98052 A57 1.92429 0.00115 -0.01356 0.01570 0.00257 1.92686 A58 1.95688 0.00026 0.01836 -0.00838 0.00946 1.96634 A59 1.90450 -0.00070 -0.01473 0.00755 -0.00734 1.89716 D1 1.74319 -0.00083 0.00589 -0.07691 -0.07085 1.67234 D2 -1.46764 0.00024 0.00846 -0.02402 -0.01503 -1.48267 D3 -2.57856 -0.00035 0.01800 -0.06633 -0.04856 -2.62712 D4 0.49379 0.00071 0.02057 -0.01345 0.00726 0.50105 D5 -0.45226 -0.00019 0.03237 -0.08463 -0.05230 -0.50455 D6 2.62010 0.00087 0.03494 -0.03174 0.00353 2.62362 D7 0.73727 -0.00010 0.00441 0.06816 0.07245 0.80972 D8 2.87890 -0.00126 0.00032 0.09582 0.09610 2.97500 D9 -1.37892 0.00131 0.00107 0.11377 0.11540 -1.26352 D10 -1.17268 0.00300 0.01883 0.07556 0.09353 -1.07916 D11 0.96895 0.00183 0.01473 0.10323 0.11718 1.08613 D12 2.99432 0.00441 0.01549 0.12118 0.13648 3.13080 D13 2.93298 0.00080 -0.05194 0.11347 0.06137 2.99435 D14 -1.20858 -0.00036 -0.05603 0.14114 0.08502 -1.12355 D15 0.81679 0.00221 -0.05527 0.15909 0.10432 0.92111 D16 -0.76331 -0.00206 -0.03060 0.00620 -0.02481 -0.78812 D17 1.26898 -0.00080 -0.04417 0.02460 -0.01920 1.24978 D18 -2.85242 -0.00136 -0.04761 0.00923 -0.03799 -2.89041 D19 1.26063 -0.00087 -0.04330 0.01155 -0.03241 1.22822 D20 -2.99026 0.00039 -0.05687 0.02995 -0.02681 -3.01707 D21 -0.82848 -0.00017 -0.06031 0.01458 -0.04559 -0.87408 D22 -2.86619 -0.00118 0.01344 -0.02458 -0.01285 -2.87904 D23 -0.83389 0.00009 -0.00012 -0.00618 -0.00725 -0.84114 D24 1.32789 -0.00048 -0.00356 -0.02154 -0.02603 1.30185 D25 3.09117 0.00122 0.01264 0.02522 0.03780 3.12897 D26 -0.05253 0.00106 0.00577 0.03542 0.04117 -0.01135 D27 0.02738 -0.00018 0.00867 -0.03377 -0.02508 0.00230 D28 -3.11632 -0.00035 0.00180 -0.02357 -0.02170 -3.13802 D29 -3.11874 -0.00080 -0.00376 -0.01278 -0.01697 -3.13571 D30 -0.00357 0.00031 0.00247 -0.00300 -0.00086 -0.00443 D31 -0.03894 0.00016 -0.00063 0.03373 0.03289 -0.00605 D32 3.07623 0.00127 0.00560 0.04351 0.04900 3.12523 D33 -0.00230 0.00009 -0.01030 0.01490 0.00472 0.00242 D34 -3.14021 0.00008 -0.00456 0.01104 0.00660 -3.13361 D35 3.14127 0.00025 -0.00378 0.00528 0.00153 -3.14038 D36 0.00337 0.00024 0.00196 0.00143 0.00341 0.00678 D37 -3.14030 -0.00003 0.00421 -0.00299 0.00123 -3.13907 D38 -0.01261 0.00003 0.00367 0.00520 0.00895 -0.00366 D39 -0.00247 -0.00002 -0.00163 0.00096 -0.00067 -0.00314 D40 3.12522 0.00004 -0.00217 0.00914 0.00705 3.13227 D41 -3.13647 -0.00010 -0.00329 -0.00070 -0.00401 -3.14048 D42 0.00885 -0.00011 0.00250 -0.00459 -0.00211 0.00674 D43 -0.00540 0.00011 -0.00125 0.00375 0.00251 -0.00289 D44 -3.13314 0.00003 -0.00069 -0.00444 -0.00519 -3.13833 D45 0.00211 -0.00010 0.00430 -0.00631 -0.00204 0.00007 D46 -3.11364 -0.00041 -0.00281 -0.01440 -0.01730 -3.13094 D47 3.13000 0.00000 0.00377 0.00178 0.00558 3.13558 D48 0.01425 -0.00032 -0.00334 -0.00631 -0.00968 0.00457 D49 0.00681 -0.00008 0.00314 -0.00480 -0.00167 0.00514 D50 -3.13423 -0.00017 -0.00141 -0.00166 -0.00307 -3.13730 D51 -0.00019 -0.00006 -0.00234 0.00110 -0.00123 -0.00142 D52 3.14052 -0.00007 -0.00636 0.00405 -0.00230 3.13822 D53 3.14084 0.00003 0.00233 -0.00212 0.00021 3.14105 D54 -0.00164 0.00002 -0.00168 0.00082 -0.00086 -0.00250 D55 -0.00772 0.00015 -0.00064 0.00370 0.00306 -0.00466 D56 3.13473 0.00016 0.00327 0.00083 0.00410 3.13883 D57 0.02269 0.00006 -0.00554 -0.01239 -0.01801 0.00468 D58 -3.08548 -0.00139 -0.01359 -0.02472 -0.03850 -3.12398 D59 3.13706 0.00039 0.00201 -0.00392 -0.00191 3.13515 D60 0.02889 -0.00106 -0.00604 -0.01625 -0.02239 0.00649 D61 1.50482 -0.00198 -0.00088 -0.02564 -0.02738 1.47744 D62 -0.47845 -0.00314 -0.02059 0.00357 -0.01716 -0.49560 D63 -2.62248 -0.00114 0.01447 -0.02034 -0.00621 -2.62869 D64 -1.66672 -0.00070 0.00642 -0.01485 -0.00905 -1.67577 D65 2.63319 -0.00185 -0.01329 0.01436 0.00118 2.63437 D66 0.48916 0.00015 0.02178 -0.00955 0.01212 0.50128 D67 -0.84402 0.00208 0.02588 0.01947 0.04588 -0.79814 D68 1.23514 0.00083 0.01337 0.02524 0.03888 1.27402 D69 -3.00900 0.00176 0.02454 0.02136 0.04630 -2.96269 D70 1.06643 0.00017 0.01506 0.01462 0.02991 1.09634 D71 -3.13759 -0.00108 0.00255 0.02039 0.02291 -3.11468 D72 -1.09854 -0.00015 0.01372 0.01651 0.03033 -1.06821 D73 -3.04313 0.00077 0.01767 0.01156 0.02919 -3.01394 D74 -0.96397 -0.00048 0.00516 0.01733 0.02219 -0.94177 D75 1.07508 0.00044 0.01633 0.01346 0.02961 1.10470 D76 0.76694 0.00213 0.02895 -0.00593 0.02350 0.79044 D77 -1.27908 0.00076 0.01798 0.00509 0.02344 -1.25564 D78 2.87840 0.00068 0.03416 -0.00992 0.02449 2.90289 D79 -1.22205 0.00046 0.01576 -0.02235 -0.00649 -1.22854 D80 3.01511 -0.00090 0.00479 -0.01133 -0.00656 3.00856 D81 0.88941 -0.00099 0.02096 -0.02634 -0.00550 0.88390 D82 2.92194 0.00030 0.00095 0.00121 0.00202 2.92396 D83 0.87591 -0.00106 -0.01002 0.01223 0.00196 0.87787 D84 -1.24979 -0.00115 0.00615 -0.00278 0.00301 -1.24678 D85 -0.91927 -0.00009 -0.01308 0.01054 -0.00193 -0.92120 D86 -3.10370 -0.00072 -0.01403 -0.01726 -0.03129 -3.13499 D87 -3.01175 -0.00023 0.00416 -0.01035 -0.00563 -3.01737 D88 1.08701 -0.00086 0.00321 -0.03815 -0.03498 1.05202 D89 1.17729 0.00170 0.00216 0.00891 0.01140 1.18869 D90 -1.00715 0.00107 0.00122 -0.01889 -0.01795 -1.02510 D91 0.97652 -0.00243 -0.00124 -0.06779 -0.06958 0.90694 D92 -1.08533 -0.00353 -0.01182 -0.09964 -0.11166 -1.19699 D93 3.08377 0.00056 0.01761 -0.08967 -0.07235 3.01142 D94 -3.12676 -0.00092 0.01236 -0.04552 -0.03333 3.12310 D95 1.09457 -0.00202 0.00179 -0.07737 -0.07541 1.01917 D96 -1.01951 0.00207 0.03121 -0.06740 -0.03609 -1.05560 Item Value Threshold Converged? Maximum Force 0.021258 0.000450 NO RMS Force 0.003945 0.000300 NO Maximum Displacement 0.264283 0.001800 NO RMS Displacement 0.042338 0.001200 NO Predicted change in Energy=-5.407933D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223999 0.095442 -0.037508 2 6 0 -0.044003 0.022296 1.481297 3 6 0 1.090217 -0.095894 2.238923 4 6 0 0.968779 -0.125795 3.658836 5 6 0 -0.329738 -0.035398 4.268915 6 7 0 -0.470011 -0.058989 5.625403 7 6 0 0.639822 -0.171366 6.329973 8 6 0 1.921285 -0.257950 5.728185 9 7 0 2.095310 -0.233889 4.420172 10 1 0 2.811728 -0.346617 6.349032 11 1 0 0.542633 -0.195665 7.414581 12 6 0 -1.489842 0.088300 3.449832 13 6 0 -1.338554 0.118280 2.088914 14 6 0 -2.369590 0.260592 0.979716 15 6 0 -2.776752 -1.127519 0.428652 16 7 0 -1.579201 -1.940601 0.206162 17 6 0 -0.546048 -1.305833 -0.615278 18 1 0 -0.837131 -1.177257 -1.676830 19 1 0 0.340860 -1.947831 -0.596904 20 1 0 -1.821756 -2.855611 -0.161982 21 1 0 -3.410948 -1.651114 1.153005 22 1 0 -3.376862 -0.970608 -0.488037 23 6 0 -1.512793 0.953545 -0.107746 24 1 0 -1.308904 1.992435 0.171517 25 1 0 -1.991717 0.942190 -1.093564 26 1 0 -3.260567 0.824805 1.269998 27 1 0 -2.456865 0.164784 3.938501 28 1 0 2.085861 -0.167483 1.810530 29 1 0 0.642954 0.537910 -0.532023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531182 0.000000 3 C 2.635510 1.369095 0.000000 4 C 3.890325 2.406103 1.425410 0.000000 5 C 4.309708 2.802817 2.478064 1.437537 0.000000 6 N 5.670356 4.166738 3.728796 2.437615 1.363926 7 C 6.431344 4.900487 4.116460 2.691702 2.281774 8 C 6.162008 4.687957 3.590527 2.281871 2.691858 9 N 5.035729 3.644074 2.405639 1.363961 2.437854 10 H 7.085122 5.655628 4.463122 3.268390 3.780549 11 H 7.497073 5.966197 5.205501 3.780490 3.268322 12 C 3.709980 2.443345 2.856035 2.476760 1.425497 13 C 2.400922 1.433274 2.442807 2.801431 2.407018 14 C 2.380248 2.390967 3.699047 4.297870 3.881680 15 C 2.868709 3.146118 4.392583 5.046439 4.682759 16 N 2.457930 2.799244 3.828949 4.659043 4.657995 17 C 1.549550 2.532115 3.505393 4.685642 5.051350 18 H 2.164040 3.470122 4.496347 5.730290 6.075621 19 H 2.192477 2.889367 3.468879 4.671768 5.270986 20 H 3.358130 3.760734 4.675464 5.462383 5.460088 21 H 3.824190 3.774175 4.884508 5.271413 4.670470 22 H 3.358569 3.996510 5.306245 6.065877 5.726096 23 C 1.549924 2.355765 3.658393 4.637921 4.640344 24 H 2.195289 2.682713 3.793556 4.672914 4.675419 25 H 2.226446 3.357038 4.656330 5.700038 5.698600 26 H 3.385601 3.321890 4.551464 4.949501 4.280562 27 H 4.560609 3.446746 3.941866 3.449302 2.161924 28 H 2.969820 2.163500 1.086256 2.160056 3.449090 29 H 1.091755 2.188887 2.877481 4.255581 4.931918 6 7 8 9 10 6 N 0.000000 7 C 1.319384 0.000000 8 C 2.401758 1.418377 0.000000 9 N 2.839726 2.402019 1.319758 0.000000 10 H 3.372859 2.179048 1.089129 2.060695 0.000000 11 H 2.060409 1.089225 2.179104 3.373241 2.511369 12 C 2.407252 3.591393 4.116621 3.728093 5.205576 13 C 3.645895 4.688757 4.900244 4.165358 5.965700 14 C 5.029209 6.153730 6.420938 5.658319 7.486275 15 C 5.785243 6.885695 7.135317 6.361431 8.178742 16 N 5.842854 6.749467 6.751107 5.845748 7.717246 17 C 6.364472 7.136512 6.886603 5.786328 7.790787 18 H 7.396480 8.203786 7.955390 6.831002 8.855428 19 H 6.553041 7.157292 6.734997 5.584509 7.544209 20 H 6.568267 7.443790 7.446627 6.573657 8.376009 21 H 5.584472 6.737906 7.162812 6.557575 8.211096 22 H 6.830446 7.953477 8.198759 7.387688 9.243026 23 C 5.914526 6.880654 6.878859 5.910199 7.879206 24 H 5.887016 6.812205 6.809912 5.881858 7.785400 25 H 6.961499 7.954489 7.955386 6.963349 8.951332 26 H 5.247652 6.465967 6.920937 6.303162 8.002598 27 H 2.615971 3.927034 4.748670 4.594915 5.816378 28 H 4.593202 4.745145 3.922153 2.610503 4.599670 29 H 6.285609 6.898556 6.438767 5.218165 7.268761 11 12 13 14 15 11 H 0.000000 12 C 4.464396 0.000000 13 C 5.656868 1.369630 0.000000 14 C 7.077902 2.627758 1.521054 0.000000 15 C 7.790371 3.501697 2.525252 1.548000 0.000000 16 N 7.714161 3.826985 2.800295 2.463402 1.464490 17 C 8.179018 4.399940 3.157343 2.884960 2.469337 18 H 9.247758 5.320745 4.013810 3.387192 2.863155 19 H 8.203334 4.886039 3.781913 3.835283 3.382925 20 H 8.370780 4.671400 3.760856 3.363675 2.060865 21 H 7.546951 3.462892 2.881232 2.183821 1.095921 22 H 8.855188 4.493211 3.461366 2.164428 1.106829 23 C 7.882313 3.661357 2.356553 1.548179 2.493220 24 H 7.789605 3.795499 2.681370 2.185754 3.457574 25 H 8.950206 4.650103 3.351659 2.214916 2.686470 26 H 7.298054 2.903374 2.205433 1.093820 2.180255 27 H 4.605436 1.086177 2.161887 2.961622 3.753854 28 H 5.812722 3.941876 3.447576 4.552422 5.145509 29 H 7.981022 4.539398 3.312367 3.381964 3.923129 16 17 18 19 20 16 N 0.000000 17 C 1.464615 0.000000 18 H 2.163105 1.108221 0.000000 19 H 2.081250 1.095037 1.774173 0.000000 20 H 1.015680 2.057843 2.465994 2.385399 0.000000 21 H 2.082213 3.384330 3.854483 4.150456 2.388626 22 H 2.157402 2.853432 2.811790 3.845553 2.465340 23 C 2.911877 2.509377 2.731091 3.477541 3.822051 24 H 3.942465 3.475568 3.699446 4.340264 4.886491 25 H 3.189035 2.715202 2.483006 3.746973 3.914080 26 H 3.406789 3.932238 4.308722 4.913564 4.203119 27 H 4.374162 5.152750 5.996379 5.732391 5.132261 28 H 4.376143 3.755973 4.661031 3.465603 5.136760 29 H 3.409678 2.195460 2.538313 2.504871 4.210429 21 22 23 24 25 21 H 0.000000 22 H 1.776870 0.000000 23 C 3.460742 2.705872 0.000000 24 H 4.319416 3.673022 1.094921 0.000000 25 H 3.713020 2.438050 1.096054 1.780359 0.000000 26 H 2.483239 2.515496 2.229230 2.525670 2.685179 27 H 3.459299 4.661518 4.229129 4.341462 5.112964 28 H 5.731353 5.980783 4.229279 4.344657 5.127551 29 H 4.905636 4.293773 2.236070 2.533843 2.724015 26 27 28 29 26 H 0.000000 27 H 2.863996 0.000000 28 H 5.464532 5.027427 0.000000 29 H 4.308952 5.452860 2.840267 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 2.083192 -1.190549 0.593163 2 6 0 0.642711 -0.714909 0.385072 3 6 0 -0.516673 -1.426698 0.231429 4 6 0 -1.742202 -0.717715 0.066457 5 6 0 -1.743120 0.719811 0.060770 6 7 0 -2.903886 1.419375 -0.092613 7 6 0 -4.005441 0.707541 -0.236290 8 6 0 -4.004972 -0.710812 -0.228090 9 7 0 -2.902358 -1.420311 -0.077712 10 1 0 -4.938945 -1.258308 -0.347023 11 1 0 -4.939572 1.253004 -0.363889 12 6 0 -0.517675 1.429329 0.224809 13 6 0 0.641920 0.718365 0.385293 14 6 0 2.072294 1.189667 0.598625 15 6 0 2.841486 1.231478 -0.744096 16 7 0 2.587567 0.001039 -1.496609 17 6 0 2.840988 -1.237821 -0.757621 18 1 0 3.912977 -1.415773 -0.540076 19 1 0 2.490711 -2.074191 -1.371541 20 1 0 3.087963 0.003184 -2.380467 21 1 0 2.497066 2.076211 -1.351422 22 1 0 3.913067 1.395953 -0.521085 23 6 0 2.636731 0.001375 1.414854 24 1 0 2.224177 0.004797 2.429072 25 1 0 3.730724 0.015854 1.480456 26 1 0 2.151678 2.155221 1.106411 27 1 0 -0.549951 2.515025 0.226513 28 1 0 -0.551303 -2.512401 0.229874 29 1 0 2.126712 -2.153659 1.105467 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4214012 0.3560047 0.3228328 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 1058.9757892944 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= 3.29D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-13362/385243/Gau-17905.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.009321 0.001079 0.001229 Ang= 1.08 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. 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) = -667.457881402 A.U. after 13 cycles NFock= 13 Conv=0.62D-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 -0.000386416 0.000724507 0.009926585 2 6 -0.002044946 -0.000908810 -0.003051360 3 6 -0.000670704 -0.000601518 0.001028229 4 6 -0.000313570 0.000060637 0.001181267 5 6 0.001157318 -0.000150019 0.000108221 6 7 0.000467678 0.000115214 -0.001256332 7 6 0.000401417 -0.000042544 -0.001088526 8 6 -0.001048906 0.000176471 -0.000727185 9 7 -0.001396987 0.000032953 0.000108124 10 1 0.000147775 -0.000031193 0.000049682 11 1 -0.000034216 0.000043771 0.000096751 12 6 0.001109749 0.000002043 -0.000012741 13 6 0.000632880 -0.000320246 -0.000522787 14 6 0.002840260 -0.000656722 -0.000642387 15 6 0.000224172 -0.002121145 0.000836390 16 7 0.000346845 0.000665018 -0.000507203 17 6 -0.001147486 0.001352874 0.000162887 18 1 -0.000019854 0.000191527 0.000147796 19 1 0.001100821 0.000089870 0.000559395 20 1 -0.000545077 0.000130586 -0.000249451 21 1 -0.000159485 -0.000484251 0.000151748 22 1 -0.000824094 0.000698692 0.000074171 23 6 -0.000818270 0.000133280 -0.001463934 24 1 0.000630653 0.000786423 -0.001079437 25 1 0.000576353 0.000060700 -0.000527146 26 1 -0.000341499 0.000168927 0.000208469 27 1 -0.000120040 -0.000142257 0.000242214 28 1 0.000116464 0.000146361 -0.000177606 29 1 0.000119166 -0.000121152 -0.003575838 ------------------------------------------------------------------- Cartesian Forces: Max 0.009926585 RMS 0.001387403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003537342 RMS 0.000622406 Search for a local minimum. Step number 13 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 11 12 13 DE= -5.00D-03 DEPred=-5.41D-03 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 2.5227D+00 1.3186D+00 Trust test= 9.25D-01 RLast= 4.40D-01 DXMaxT set to 1.50D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00893 0.01006 0.01323 0.01423 0.01805 Eigenvalues --- 0.01939 0.02129 0.02804 0.02831 0.02854 Eigenvalues --- 0.02868 0.02908 0.02923 0.03019 0.03118 Eigenvalues --- 0.03180 0.03440 0.03760 0.04043 0.04369 Eigenvalues --- 0.04709 0.05061 0.05392 0.05719 0.05828 Eigenvalues --- 0.06251 0.06441 0.07287 0.07607 0.08359 Eigenvalues --- 0.08967 0.09249 0.09338 0.09765 0.10445 Eigenvalues --- 0.12054 0.13747 0.15938 0.15984 0.16000 Eigenvalues --- 0.16007 0.17630 0.19367 0.22369 0.22630 Eigenvalues --- 0.23176 0.23315 0.24306 0.24704 0.24994 Eigenvalues --- 0.25653 0.26016 0.28011 0.30660 0.31345 Eigenvalues --- 0.31658 0.31913 0.31962 0.32000 0.32038 Eigenvalues --- 0.32120 0.32640 0.33244 0.33262 0.33279 Eigenvalues --- 0.33392 0.34140 0.36760 0.40539 0.44419 Eigenvalues --- 0.45379 0.48010 0.50618 0.52759 0.55994 Eigenvalues --- 0.56372 0.58221 0.70249 0.72262 0.74837 Eigenvalues --- 0.77239 RFO step: Lambda=-4.60288480D-04 EMin= 8.92741801D-03 Quartic linear search produced a step of 0.01231. Iteration 1 RMS(Cart)= 0.01141570 RMS(Int)= 0.00008541 Iteration 2 RMS(Cart)= 0.00010048 RMS(Int)= 0.00002426 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89352 -0.00354 -0.00036 -0.01642 -0.01678 2.87674 R2 2.92823 -0.00137 0.00078 -0.01096 -0.01017 2.91805 R3 2.92893 -0.00071 0.00042 -0.00287 -0.00244 2.92649 R4 2.06312 0.00167 0.00064 -0.00006 0.00058 2.06370 R5 2.58721 -0.00025 -0.00010 -0.00166 -0.00176 2.58545 R6 2.70850 -0.00179 -0.00029 -0.00410 -0.00437 2.70412 R7 2.69364 -0.00083 -0.00025 -0.00185 -0.00209 2.69154 R8 2.05273 0.00017 0.00012 0.00095 0.00108 2.05380 R9 2.71655 -0.00200 -0.00035 -0.00537 -0.00572 2.71083 R10 2.57751 -0.00164 -0.00026 -0.00241 -0.00267 2.57484 R11 2.57745 -0.00173 -0.00027 -0.00249 -0.00277 2.57468 R12 2.69380 -0.00108 -0.00026 -0.00255 -0.00281 2.69099 R13 2.49327 -0.00084 -0.00017 -0.00173 -0.00190 2.49138 R14 2.68034 -0.00115 -0.00026 -0.00320 -0.00347 2.67688 R15 2.05834 0.00010 0.00010 0.00093 0.00103 2.05937 R16 2.49398 -0.00117 -0.00020 -0.00194 -0.00214 2.49184 R17 2.05816 0.00015 0.00011 0.00104 0.00114 2.05930 R18 2.58822 -0.00049 -0.00012 -0.00177 -0.00189 2.58633 R19 2.05258 0.00021 0.00013 0.00122 0.00134 2.05392 R20 2.87438 -0.00094 -0.00006 -0.00514 -0.00518 2.86920 R21 2.92530 0.00074 0.00028 0.00214 0.00242 2.92772 R22 2.92563 0.00080 -0.00030 -0.00549 -0.00580 2.91983 R23 2.06702 0.00042 0.00017 0.00212 0.00229 2.06931 R24 2.76749 -0.00106 -0.00008 -0.00225 -0.00233 2.76515 R25 2.07099 0.00042 0.00014 0.00186 0.00200 2.07299 R26 2.09160 0.00049 0.00011 0.00160 0.00171 2.09331 R27 2.76772 -0.00073 -0.00001 -0.00019 -0.00020 2.76752 R28 1.91936 0.00010 0.00009 -0.00009 0.00000 1.91935 R29 2.09424 -0.00011 0.00012 -0.00052 -0.00040 2.09383 R30 2.06932 0.00085 0.00023 0.00296 0.00319 2.07251 R31 2.06910 0.00059 0.00022 0.00252 0.00274 2.07184 R32 2.07124 0.00022 0.00009 0.00135 0.00144 2.07268 A1 1.92952 -0.00071 -0.00008 -0.00080 -0.00086 1.92866 A2 1.74076 0.00125 -0.00038 0.00921 0.00884 1.74960 A3 1.95552 0.00107 0.00002 0.01083 0.01089 1.96641 A4 1.88699 -0.00004 0.00043 -0.00399 -0.00363 1.88336 A5 1.94191 -0.00069 -0.00014 -0.00577 -0.00595 1.93595 A6 1.99917 -0.00075 0.00014 -0.00836 -0.00830 1.99088 A7 2.27893 -0.00014 -0.00002 0.00066 0.00065 2.27958 A8 1.88718 0.00039 0.00016 0.00040 0.00053 1.88771 A9 2.11700 -0.00025 -0.00012 -0.00099 -0.00112 2.11588 A10 2.07427 0.00022 0.00011 0.00139 0.00148 2.07575 A11 2.14932 -0.00024 -0.00010 -0.00141 -0.00152 2.14781 A12 2.05959 0.00002 0.00000 0.00001 0.00001 2.05960 A13 2.09254 -0.00017 -0.00003 -0.00102 -0.00104 2.09150 A14 2.07982 -0.00006 0.00005 0.00091 0.00096 2.08078 A15 2.11081 0.00024 -0.00002 0.00011 0.00009 2.11090 A16 2.11051 0.00030 0.00002 0.00075 0.00077 2.11128 A17 2.09062 0.00017 0.00000 0.00041 0.00041 2.09102 A18 2.08204 -0.00047 -0.00002 -0.00114 -0.00117 2.08088 A19 2.03316 -0.00024 0.00003 -0.00037 -0.00035 2.03281 A20 2.13958 -0.00008 -0.00004 -0.00027 -0.00032 2.13926 A21 2.04721 0.00001 0.00001 0.00014 0.00015 2.04735 A22 2.09640 0.00007 0.00004 0.00013 0.00017 2.09657 A23 2.13948 -0.00008 -0.00004 -0.00012 -0.00015 2.13933 A24 2.09644 0.00008 0.00003 0.00011 0.00014 2.09658 A25 2.04727 -0.00001 0.00001 0.00000 0.00001 2.04728 A26 2.03281 -0.00013 0.00005 -0.00009 -0.00004 2.03277 A27 2.07481 0.00013 0.00004 0.00063 0.00067 2.07548 A28 2.06252 -0.00024 0.00001 -0.00156 -0.00155 2.06097 A29 2.14580 0.00011 -0.00005 0.00095 0.00091 2.14671 A30 2.11711 -0.00010 0.00000 -0.00040 -0.00041 2.11671 A31 1.88531 -0.00012 0.00009 -0.00071 -0.00064 1.88467 A32 2.28071 0.00022 -0.00009 0.00117 0.00109 2.28179 A33 1.93263 -0.00049 0.00050 -0.00116 -0.00067 1.93196 A34 1.75073 0.00016 -0.00031 0.00433 0.00402 1.75475 A35 1.98983 0.00025 -0.00009 -0.00244 -0.00255 1.98727 A36 1.87222 0.00073 -0.00015 0.00052 0.00034 1.87256 A37 1.92066 -0.00038 -0.00005 -0.00367 -0.00371 1.91695 A38 1.98923 -0.00019 0.00010 0.00322 0.00334 1.99256 A39 1.91437 -0.00086 0.00007 -0.00194 -0.00199 1.91238 A40 1.92340 0.00089 0.00007 0.00558 0.00570 1.92909 A41 1.88632 -0.00070 0.00015 -0.00695 -0.00677 1.87956 A42 1.88427 -0.00003 -0.00014 -0.00165 -0.00176 1.88251 A43 1.97822 0.00095 -0.00012 0.00708 0.00699 1.98521 A44 1.87694 -0.00020 -0.00003 -0.00186 -0.00190 1.87504 A45 2.00580 0.00016 0.00041 0.01135 0.01167 2.01747 A46 1.93901 -0.00039 0.00012 -0.00388 -0.00376 1.93525 A47 1.93437 0.00038 -0.00004 0.00121 0.00118 1.93555 A48 1.90648 0.00065 -0.00006 0.00243 0.00227 1.90875 A49 1.88266 -0.00028 0.00041 -0.00060 -0.00019 1.88247 A50 1.93434 -0.00078 0.00027 -0.00712 -0.00680 1.92754 A51 1.98476 -0.00005 0.00006 0.00041 0.00050 1.98526 A52 1.88371 0.00006 -0.00054 0.00063 0.00011 1.88382 A53 1.87217 0.00036 -0.00011 0.00391 0.00377 1.87593 A54 1.75234 -0.00135 0.00011 -0.00284 -0.00278 1.74956 A55 1.93790 -0.00035 -0.00006 -0.00318 -0.00322 1.93468 A56 1.98052 0.00047 -0.00009 -0.00789 -0.00799 1.97254 A57 1.92686 0.00119 0.00003 0.01529 0.01533 1.94219 A58 1.96634 0.00060 0.00012 0.00090 0.00099 1.96733 A59 1.89716 -0.00053 -0.00009 -0.00162 -0.00179 1.89537 D1 1.67234 -0.00027 -0.00087 -0.01596 -0.01681 1.65553 D2 -1.48267 -0.00029 -0.00019 -0.00966 -0.00981 -1.49248 D3 -2.62712 0.00004 -0.00060 -0.01627 -0.01691 -2.64403 D4 0.50105 0.00002 0.00009 -0.00997 -0.00990 0.49115 D5 -0.50455 0.00038 -0.00064 -0.01581 -0.01642 -0.52097 D6 2.62362 0.00035 0.00004 -0.00951 -0.00942 2.61420 D7 0.80972 0.00015 0.00089 0.01167 0.01253 0.82225 D8 2.97500 0.00031 0.00118 0.01330 0.01445 2.98945 D9 -1.26352 0.00015 0.00142 0.01369 0.01510 -1.24842 D10 -1.07916 -0.00095 0.00115 0.00331 0.00446 -1.07470 D11 1.08613 -0.00080 0.00144 0.00494 0.00638 1.09251 D12 3.13080 -0.00096 0.00168 0.00533 0.00702 3.13782 D13 2.99435 0.00051 0.00076 0.02092 0.02167 3.01602 D14 -1.12355 0.00067 0.00105 0.02256 0.02359 -1.09996 D15 0.92111 0.00050 0.00128 0.02294 0.02424 0.94535 D16 -0.78812 0.00051 -0.00031 0.01098 0.01068 -0.77744 D17 1.24978 0.00103 -0.00024 0.02571 0.02546 1.27524 D18 -2.89041 0.00041 -0.00047 0.01534 0.01488 -2.87552 D19 1.22822 0.00027 -0.00040 0.01281 0.01239 1.24060 D20 -3.01707 0.00079 -0.00033 0.02754 0.02717 -2.98991 D21 -0.87408 0.00017 -0.00056 0.01717 0.01659 -0.85749 D22 -2.87904 -0.00120 -0.00016 -0.00383 -0.00395 -2.88299 D23 -0.84114 -0.00068 -0.00009 0.01090 0.01083 -0.83032 D24 1.30185 -0.00130 -0.00032 0.00053 0.00025 1.30210 D25 3.12897 -0.00023 0.00047 -0.00168 -0.00122 3.12775 D26 -0.01135 -0.00001 0.00051 0.00549 0.00599 -0.00536 D27 0.00230 -0.00020 -0.00031 -0.00870 -0.00902 -0.00672 D28 -3.13802 0.00002 -0.00027 -0.00154 -0.00181 -3.13983 D29 -3.13571 0.00024 -0.00021 0.00155 0.00134 -3.13437 D30 -0.00443 0.00037 -0.00001 0.00673 0.00672 0.00229 D31 -0.00605 0.00022 0.00040 0.00716 0.00757 0.00152 D32 3.12523 0.00035 0.00060 0.01235 0.01296 3.13819 D33 0.00242 0.00006 0.00006 0.00422 0.00428 0.00670 D34 -3.13361 0.00009 0.00008 0.00403 0.00411 -3.12950 D35 -3.14038 -0.00015 0.00002 -0.00258 -0.00257 3.14024 D36 0.00678 -0.00011 0.00004 -0.00277 -0.00273 0.00405 D37 -3.13907 0.00005 0.00002 0.00082 0.00083 -3.13824 D38 -0.00366 0.00008 0.00011 0.00195 0.00207 -0.00160 D39 -0.00314 0.00002 -0.00001 0.00101 0.00100 -0.00214 D40 3.13227 0.00004 0.00009 0.00215 0.00224 3.13450 D41 -3.14048 -0.00006 -0.00005 -0.00027 -0.00032 -3.14080 D42 0.00674 -0.00002 -0.00003 -0.00046 -0.00048 0.00625 D43 -0.00289 0.00000 0.00003 -0.00077 -0.00074 -0.00363 D44 -3.13833 -0.00003 -0.00006 -0.00190 -0.00197 -3.14030 D45 0.00007 -0.00007 -0.00003 -0.00361 -0.00364 -0.00357 D46 -3.13094 -0.00018 -0.00021 -0.00643 -0.00665 -3.13759 D47 3.13558 -0.00004 0.00007 -0.00249 -0.00242 3.13316 D48 0.00457 -0.00016 -0.00012 -0.00531 -0.00543 -0.00086 D49 0.00514 -0.00001 -0.00002 0.00006 0.00004 0.00518 D50 -3.13730 -0.00002 -0.00004 0.00017 0.00013 -3.13717 D51 -0.00142 0.00000 -0.00002 0.00048 0.00047 -0.00095 D52 3.13822 0.00002 -0.00003 0.00128 0.00125 3.13947 D53 3.14105 0.00002 0.00000 0.00038 0.00038 3.14142 D54 -0.00250 0.00003 -0.00001 0.00117 0.00116 -0.00134 D55 -0.00466 0.00001 0.00004 -0.00025 -0.00021 -0.00488 D56 3.13883 0.00000 0.00005 -0.00103 -0.00098 3.13786 D57 0.00468 -0.00007 -0.00022 -0.00075 -0.00098 0.00370 D58 -3.12398 -0.00024 -0.00047 -0.00723 -0.00772 -3.13170 D59 3.13515 0.00005 -0.00002 0.00220 0.00217 3.13733 D60 0.00649 -0.00012 -0.00028 -0.00429 -0.00457 0.00192 D61 1.47744 0.00050 -0.00034 0.00156 0.00119 1.47863 D62 -0.49560 -0.00023 -0.00021 -0.00072 -0.00092 -0.49652 D63 -2.62869 -0.00022 -0.00008 -0.00617 -0.00624 -2.63493 D64 -1.67577 0.00065 -0.00011 0.00739 0.00725 -1.66852 D65 2.63437 -0.00008 0.00001 0.00510 0.00514 2.63951 D66 0.50128 -0.00007 0.00015 -0.00034 -0.00018 0.50110 D67 -0.79814 -0.00026 0.00056 -0.01626 -0.01567 -0.81381 D68 1.27402 -0.00028 0.00048 -0.01608 -0.01559 1.25843 D69 -2.96269 -0.00044 0.00057 -0.01926 -0.01866 -2.98136 D70 1.09634 0.00007 0.00037 -0.01150 -0.01113 1.08521 D71 -3.11468 0.00005 0.00028 -0.01131 -0.01105 -3.12573 D72 -1.06821 -0.00011 0.00037 -0.01449 -0.01412 -1.08234 D73 -3.01394 0.00007 0.00036 -0.00948 -0.00911 -3.02305 D74 -0.94177 0.00005 0.00027 -0.00930 -0.00903 -0.95081 D75 1.10470 -0.00011 0.00036 -0.01247 -0.01211 1.09259 D76 0.79044 -0.00076 0.00029 -0.00947 -0.00917 0.78128 D77 -1.25564 -0.00014 0.00029 -0.01048 -0.01018 -1.26583 D78 2.90289 -0.00073 0.00030 -0.02005 -0.01977 2.88312 D79 -1.22854 -0.00054 -0.00008 -0.01024 -0.01029 -1.23883 D80 3.00856 0.00008 -0.00008 -0.01126 -0.01131 2.99724 D81 0.88390 -0.00052 -0.00007 -0.02082 -0.02089 0.86301 D82 2.92396 -0.00045 0.00002 -0.00803 -0.00798 2.91598 D83 0.87787 0.00016 0.00002 -0.00904 -0.00900 0.86887 D84 -1.24678 -0.00043 0.00004 -0.01861 -0.01858 -1.26536 D85 -0.92120 0.00093 -0.00002 0.02519 0.02519 -0.89601 D86 -3.13499 0.00061 -0.00039 0.01748 0.01710 -3.11789 D87 -3.01737 0.00037 -0.00007 0.02056 0.02051 -2.99686 D88 1.05202 0.00005 -0.00043 0.01284 0.01242 1.06445 D89 1.18869 0.00006 0.00014 0.01967 0.01980 1.20849 D90 -1.02510 -0.00026 -0.00022 0.01195 0.01171 -1.01338 D91 0.90694 0.00010 -0.00086 -0.01751 -0.01843 0.88851 D92 -1.19699 0.00003 -0.00137 -0.01876 -0.02016 -1.21715 D93 3.01142 -0.00043 -0.00089 -0.02432 -0.02526 2.98616 D94 3.12310 0.00003 -0.00041 -0.01243 -0.01286 3.11024 D95 1.01917 -0.00004 -0.00093 -0.01368 -0.01458 1.00458 D96 -1.05560 -0.00050 -0.00044 -0.01924 -0.01969 -1.07529 Item Value Threshold Converged? Maximum Force 0.003537 0.000450 NO RMS Force 0.000622 0.000300 NO Maximum Displacement 0.054795 0.001800 NO RMS Displacement 0.011420 0.001200 NO Predicted change in Energy=-2.330631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225466 0.101168 -0.029306 2 6 0 -0.046442 0.026140 1.480571 3 6 0 1.085681 -0.103532 2.237771 4 6 0 0.966121 -0.131288 3.656775 5 6 0 -0.328844 -0.032135 4.265921 6 7 0 -0.469590 -0.052330 5.620943 7 6 0 0.638611 -0.170934 6.325183 8 6 0 1.917612 -0.267090 5.723934 9 7 0 2.091086 -0.245899 4.416942 10 1 0 2.808108 -0.361969 6.344850 11 1 0 0.541359 -0.192821 7.410385 12 6 0 -1.487770 0.095491 3.448360 13 6 0 -1.338172 0.125139 2.088256 14 6 0 -2.367925 0.261952 0.980931 15 6 0 -2.776615 -1.130457 0.438309 16 7 0 -1.577809 -1.935241 0.201029 17 6 0 -0.536832 -1.296531 -0.607179 18 1 0 -0.813966 -1.169740 -1.672450 19 1 0 0.355728 -1.932877 -0.572419 20 1 0 -1.822020 -2.845902 -0.176674 21 1 0 -3.398626 -1.660965 1.169766 22 1 0 -3.393259 -0.970827 -0.467968 23 6 0 -1.518570 0.949331 -0.111527 24 1 0 -1.315305 1.996313 0.142521 25 1 0 -1.991914 0.914888 -1.100347 26 1 0 -3.261289 0.823462 1.273684 27 1 0 -2.454392 0.172326 3.939343 28 1 0 2.080989 -0.179475 1.807905 29 1 0 0.633678 0.548963 -0.533238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522304 0.000000 3 C 2.626908 1.368163 0.000000 4 C 3.880865 2.405396 1.424302 0.000000 5 C 4.298538 2.800235 2.473736 1.434511 0.000000 6 N 5.657603 4.162678 3.723888 2.434226 1.362462 7 C 6.418738 4.896774 4.112341 2.688724 2.279429 8 C 6.150461 4.685042 3.587784 2.279676 2.688414 9 N 5.025534 3.642156 2.404141 1.362547 2.434042 10 H 7.074386 5.653343 4.461125 3.266784 3.777724 11 H 7.484881 5.962897 5.201941 3.778068 3.266608 12 C 3.699676 2.440170 2.850927 2.473145 1.424010 13 C 2.392228 1.430960 2.439202 2.799245 2.405349 14 C 2.374144 2.386321 3.693321 4.293092 3.877563 15 C 2.871224 3.142908 4.382918 5.036361 4.674238 16 N 2.455371 2.798094 3.820688 4.654891 4.658870 17 C 1.544167 2.519652 3.485619 4.668829 5.038756 18 H 2.159042 3.458434 4.476080 5.713820 6.065784 19 H 2.184056 2.866053 3.431691 4.637282 5.243185 20 H 3.354985 3.761352 4.669568 5.462434 5.466580 21 H 3.822542 3.765642 4.865721 5.251299 4.654334 22 H 3.372908 3.998991 5.304161 6.059911 5.716772 23 C 1.548631 2.356739 3.661946 4.641286 4.641204 24 H 2.192908 2.698513 3.816302 4.699104 4.700014 25 H 2.220272 3.351996 4.653150 5.698655 5.697323 26 H 3.381673 3.318699 4.548069 4.945874 4.276069 27 H 4.552290 3.444583 3.937456 3.445567 2.160188 28 H 2.962067 2.162265 1.086826 2.159531 3.445409 29 H 1.092061 2.188912 2.882455 4.257872 4.929102 6 7 8 9 10 6 N 0.000000 7 C 1.318381 0.000000 8 C 2.399054 1.416542 0.000000 9 N 2.836221 2.399310 1.318625 0.000000 10 H 3.370937 2.177980 1.089734 2.060200 0.000000 11 H 2.060062 1.089771 2.178005 3.371227 2.510404 12 C 2.403884 3.587281 4.111731 3.723292 5.201297 13 C 3.642226 4.684750 4.896134 4.161761 5.962173 14 C 5.023163 6.147168 6.414187 5.652155 7.480122 15 C 5.774462 6.873117 7.121727 6.348738 8.164981 16 N 5.843712 6.747633 6.745604 5.838543 7.710900 17 C 6.351541 7.120834 6.867827 5.766418 7.771277 18 H 7.386528 8.189611 7.936170 6.809810 8.834535 19 H 6.524978 7.124702 6.697641 5.545366 7.505367 20 H 6.576129 7.448778 7.446629 6.570671 8.374860 21 H 5.565963 6.715490 7.137627 6.533261 8.184890 22 H 6.816620 7.939943 8.187811 7.380102 9.232667 23 C 5.913113 6.880382 6.880381 5.913140 7.881907 24 H 5.909762 6.836670 6.835709 5.907765 7.812357 25 H 6.959075 7.952180 7.953130 6.961235 8.949946 26 H 5.240158 6.458768 6.914843 6.298533 7.997472 27 H 2.611071 3.921317 4.742602 4.589595 5.810838 28 H 4.589213 4.741975 3.920415 2.609902 4.598464 29 H 6.281138 6.896101 6.439459 5.221123 7.270903 11 12 13 14 15 11 H 0.000000 12 C 4.460732 0.000000 13 C 5.653211 1.368628 0.000000 14 C 7.071678 2.624993 1.518314 0.000000 15 C 7.778043 3.496352 2.523482 1.549280 0.000000 16 N 7.713735 3.831076 2.804321 2.461745 1.463255 17 C 8.164681 4.391971 3.150978 2.881643 2.477348 18 H 9.235214 5.317661 4.011784 3.391896 2.882506 19 H 8.172357 4.866151 3.766154 3.827330 3.387775 20 H 8.377819 4.680212 3.767107 3.361074 2.057233 21 H 7.524909 3.453766 2.877371 2.189889 1.096979 22 H 8.840529 4.483921 3.458150 2.161102 1.107732 23 C 7.882067 3.660982 2.356031 1.545108 2.492091 24 H 7.814177 3.817256 2.699574 2.195210 3.464045 25 H 8.948578 4.649335 3.349369 2.213465 2.677062 26 H 7.290546 2.899057 2.202172 1.095033 2.179578 27 H 4.599564 1.086888 2.162105 2.961032 3.749441 28 H 5.810200 3.937352 3.444132 4.546601 5.135804 29 H 7.978716 4.534237 3.307575 3.374123 3.923577 16 17 18 19 20 16 N 0.000000 17 C 1.464508 0.000000 18 H 2.163186 1.108008 0.000000 19 H 2.082496 1.096726 1.777816 0.000000 20 H 1.015678 2.058541 2.462324 2.394330 0.000000 21 H 2.080638 3.388246 3.872978 4.147808 2.388025 22 H 2.161830 2.878305 2.853611 3.871867 2.463646 23 C 2.902061 2.500675 2.724593 3.468794 3.807902 24 H 3.940742 3.465673 3.683660 4.329206 4.879107 25 H 3.160427 2.692741 2.461816 3.728257 3.876284 26 H 3.405163 3.931244 4.317633 4.907984 4.199912 27 H 4.380094 5.148344 5.998697 5.717049 5.143072 28 H 4.364811 3.732752 4.634033 3.422994 5.126585 29 H 3.406038 2.186644 2.519408 2.497663 4.205080 21 22 23 24 25 21 H 0.000000 22 H 1.777214 0.000000 23 C 3.462653 2.707123 0.000000 24 H 4.332567 3.673487 1.096371 0.000000 25 H 3.710427 2.433022 1.096816 1.781011 0.000000 26 H 2.490389 2.504044 2.229736 2.538102 2.693640 27 H 3.452983 4.648941 4.229545 4.363520 5.115052 28 H 5.712112 5.981073 4.232641 4.363757 5.122900 29 H 4.903415 4.304677 2.229418 2.519922 2.710950 26 27 28 29 26 H 0.000000 27 H 2.860210 0.000000 28 H 5.461796 5.023592 0.000000 29 H 4.302451 5.448120 2.847153 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 2.076140 -1.183007 0.600403 2 6 0 0.644014 -0.711287 0.390875 3 6 0 -0.513494 -1.422821 0.230358 4 6 0 -1.739337 -0.716470 0.066002 5 6 0 -1.741513 0.718036 0.062832 6 7 0 -2.901160 1.416995 -0.088757 7 6 0 -4.001479 0.705453 -0.234141 8 6 0 -3.999803 -0.711079 -0.229280 9 7 0 -2.897508 -1.419210 -0.080053 10 1 0 -4.933585 -1.259531 -0.350822 11 1 0 -4.936426 1.250852 -0.360693 12 6 0 -0.518001 1.428099 0.226023 13 6 0 0.641782 0.719668 0.387799 14 6 0 2.070574 1.191114 0.591687 15 6 0 2.831477 1.231561 -0.757261 16 7 0 2.588826 -0.009012 -1.494290 17 6 0 2.827567 -1.245763 -0.747139 18 1 0 3.897327 -1.437077 -0.531051 19 1 0 2.458943 -2.082620 -1.352609 20 1 0 3.097167 -0.013061 -2.373593 21 1 0 2.475211 2.065096 -1.375046 22 1 0 3.900829 1.416529 -0.535129 23 6 0 2.644046 0.010665 1.407179 24 1 0 2.255154 0.009095 2.432259 25 1 0 3.740048 0.017449 1.448887 26 1 0 2.149582 2.161928 1.092063 27 1 0 -0.552527 2.514435 0.223074 28 1 0 -0.546379 -2.509149 0.229479 29 1 0 2.131713 -2.140376 1.122852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4239235 0.3569571 0.3236131 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 1060.1511298503 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= 3.24D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-13362/385243/Gau-17905.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001807 -0.000345 -0.000017 Ang= 0.21 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. 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) = -667.458141183 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030696 0.001981726 0.005149802 2 6 -0.000911628 -0.000470518 -0.000469569 3 6 0.001146293 -0.000035177 0.000452097 4 6 0.000313340 -0.000137214 0.000202251 5 6 -0.000033085 -0.000062634 0.000267497 6 7 -0.000419756 0.000098079 -0.000339568 7 6 -0.000086668 -0.000036870 0.000638930 8 6 0.000587739 -0.000015383 0.000118271 9 7 -0.000082551 -0.000098101 -0.000385843 10 1 -0.000151165 0.000043802 -0.000134084 11 1 0.000009344 0.000052184 -0.000220732 12 6 -0.000568069 -0.000038110 0.000627737 13 6 0.000254949 -0.000334118 -0.000011358 14 6 -0.000747714 -0.000226921 0.000736133 15 6 0.000165883 -0.000503176 0.000220871 16 7 0.000260237 -0.000828607 -0.000424240 17 6 -0.000784966 -0.000831100 -0.000682529 18 1 0.000170697 -0.000106784 0.000037261 19 1 -0.000097404 0.000075119 0.000024633 20 1 -0.000019743 -0.000011030 -0.000132998 21 1 0.000225024 0.000330866 0.000013838 22 1 -0.000234156 0.000063205 0.000078323 23 6 0.000117641 0.001138931 -0.002694950 24 1 -0.000467175 -0.000226613 -0.000263571 25 1 0.000421132 0.000424103 0.000046190 26 1 0.000212730 -0.000012020 -0.000149848 27 1 0.000238978 -0.000040556 -0.000075551 28 1 -0.000164953 0.000110859 0.000024041 29 1 0.000675743 -0.000303940 -0.002653033 ------------------------------------------------------------------- Cartesian Forces: Max 0.005149802 RMS 0.000811062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001632024 RMS 0.000321905 Search for a local minimum. Step number 14 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 12 13 14 DE= -2.60D-04 DEPred=-2.33D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 2.5227D+00 3.7543D-01 Trust test= 1.11D+00 RLast= 1.25D-01 DXMaxT set to 1.50D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00833 0.00945 0.01351 0.01437 0.01833 Eigenvalues --- 0.01918 0.02124 0.02800 0.02835 0.02850 Eigenvalues --- 0.02868 0.02908 0.02924 0.03018 0.03118 Eigenvalues --- 0.03180 0.03442 0.03727 0.04037 0.04383 Eigenvalues --- 0.04720 0.05063 0.05404 0.05698 0.05837 Eigenvalues --- 0.05979 0.06405 0.07232 0.07661 0.08356 Eigenvalues --- 0.08918 0.09153 0.09271 0.09765 0.10365 Eigenvalues --- 0.12128 0.13585 0.15944 0.15977 0.16000 Eigenvalues --- 0.16007 0.18037 0.18956 0.22371 0.23009 Eigenvalues --- 0.23193 0.23445 0.24313 0.24744 0.25000 Eigenvalues --- 0.25878 0.26547 0.28055 0.30467 0.31336 Eigenvalues --- 0.31750 0.31909 0.31956 0.31989 0.32030 Eigenvalues --- 0.32143 0.32957 0.33249 0.33266 0.33287 Eigenvalues --- 0.33515 0.34303 0.36763 0.39808 0.44353 Eigenvalues --- 0.45377 0.48003 0.50625 0.52716 0.56071 Eigenvalues --- 0.56568 0.60381 0.70224 0.71812 0.75162 Eigenvalues --- 0.77233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-3.68307547D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13788 -0.13788 Iteration 1 RMS(Cart)= 0.00455486 RMS(Int)= 0.00001993 Iteration 2 RMS(Cart)= 0.00002170 RMS(Int)= 0.00000869 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87674 0.00015 -0.00231 0.00045 -0.00186 2.87488 R2 2.91805 0.00155 -0.00140 0.00420 0.00280 2.92085 R3 2.92649 0.00047 -0.00034 0.00116 0.00083 2.92732 R4 2.06370 0.00163 0.00008 0.00303 0.00311 2.06680 R5 2.58545 0.00101 -0.00024 0.00133 0.00109 2.58654 R6 2.70412 0.00005 -0.00060 0.00029 -0.00031 2.70381 R7 2.69154 0.00009 -0.00029 0.00054 0.00026 2.69180 R8 2.05380 -0.00017 0.00015 -0.00045 -0.00030 2.05350 R9 2.71083 0.00037 -0.00079 0.00045 -0.00034 2.71050 R10 2.57484 -0.00018 -0.00037 0.00028 -0.00009 2.57475 R11 2.57468 -0.00011 -0.00038 0.00039 0.00001 2.57469 R12 2.69099 0.00027 -0.00039 0.00078 0.00039 2.69138 R13 2.49138 0.00042 -0.00026 0.00072 0.00046 2.49184 R14 2.67688 0.00048 -0.00048 0.00080 0.00032 2.67719 R15 2.05937 -0.00022 0.00014 -0.00055 -0.00041 2.05896 R16 2.49184 0.00018 -0.00030 0.00049 0.00019 2.49203 R17 2.05930 -0.00020 0.00016 -0.00052 -0.00036 2.05894 R18 2.58633 0.00063 -0.00026 0.00069 0.00042 2.58676 R19 2.05392 -0.00025 0.00019 -0.00062 -0.00043 2.05349 R20 2.86920 0.00061 -0.00071 0.00053 -0.00019 2.86901 R21 2.92772 0.00046 0.00033 0.00092 0.00125 2.92896 R22 2.91983 0.00148 -0.00080 0.00189 0.00108 2.92091 R23 2.06931 -0.00022 0.00032 -0.00037 -0.00005 2.06926 R24 2.76515 0.00012 -0.00032 0.00038 0.00005 2.76520 R25 2.07299 -0.00028 0.00028 -0.00077 -0.00050 2.07250 R26 2.09331 0.00008 0.00024 0.00031 0.00054 2.09385 R27 2.76752 -0.00029 -0.00003 -0.00088 -0.00090 2.76662 R28 1.91935 0.00006 0.00000 -0.00005 -0.00005 1.91930 R29 2.09383 -0.00009 -0.00006 -0.00047 -0.00052 2.09331 R30 2.07251 -0.00012 0.00044 -0.00029 0.00015 2.07266 R31 2.07184 -0.00036 0.00038 -0.00115 -0.00077 2.07107 R32 2.07268 -0.00024 0.00020 -0.00056 -0.00037 2.07232 A1 1.92866 -0.00032 -0.00012 0.00095 0.00084 1.92950 A2 1.74960 0.00070 0.00122 0.00174 0.00296 1.75256 A3 1.96641 0.00066 0.00150 0.00496 0.00646 1.97287 A4 1.88336 -0.00017 -0.00050 -0.00163 -0.00215 1.88121 A5 1.93595 -0.00050 -0.00082 -0.00733 -0.00815 1.92781 A6 1.99088 -0.00031 -0.00114 0.00209 0.00089 1.99177 A7 2.27958 -0.00001 0.00009 -0.00012 -0.00004 2.27954 A8 1.88771 0.00001 0.00007 -0.00040 -0.00033 1.88738 A9 2.11588 0.00000 -0.00015 0.00054 0.00038 2.11627 A10 2.07575 -0.00006 0.00020 -0.00037 -0.00016 2.07559 A11 2.14781 -0.00002 -0.00021 -0.00004 -0.00025 2.14756 A12 2.05960 0.00008 0.00000 0.00040 0.00040 2.06000 A13 2.09150 0.00001 -0.00014 -0.00019 -0.00033 2.09116 A14 2.08078 -0.00016 0.00013 -0.00022 -0.00008 2.08069 A15 2.11090 0.00015 0.00001 0.00040 0.00041 2.11131 A16 2.11128 0.00002 0.00011 -0.00003 0.00008 2.11135 A17 2.09102 0.00011 0.00006 0.00049 0.00054 2.09157 A18 2.08088 -0.00013 -0.00016 -0.00047 -0.00063 2.08025 A19 2.03281 -0.00005 -0.00005 -0.00020 -0.00025 2.03256 A20 2.13926 -0.00004 -0.00004 0.00009 0.00005 2.13931 A21 2.04735 0.00001 0.00002 -0.00003 -0.00001 2.04734 A22 2.09657 0.00004 0.00002 -0.00006 -0.00004 2.09653 A23 2.13933 -0.00006 -0.00002 -0.00001 -0.00003 2.13930 A24 2.09658 0.00005 0.00002 0.00005 0.00007 2.09665 A25 2.04728 0.00001 0.00000 -0.00004 -0.00004 2.04724 A26 2.03277 -0.00001 -0.00001 -0.00025 -0.00026 2.03251 A27 2.07548 -0.00004 0.00009 -0.00014 -0.00005 2.07543 A28 2.06097 -0.00003 -0.00021 -0.00058 -0.00079 2.06018 A29 2.14671 0.00006 0.00013 0.00072 0.00085 2.14755 A30 2.11671 -0.00003 -0.00006 -0.00033 -0.00038 2.11632 A31 1.88467 -0.00010 -0.00009 -0.00051 -0.00061 1.88407 A32 2.28179 0.00013 0.00015 0.00084 0.00099 2.28279 A33 1.93196 -0.00034 -0.00009 -0.00187 -0.00197 1.92999 A34 1.75475 0.00036 0.00055 0.00226 0.00282 1.75757 A35 1.98727 0.00010 -0.00035 0.00002 -0.00034 1.98693 A36 1.87256 0.00006 0.00005 0.00181 0.00184 1.87440 A37 1.91695 0.00002 -0.00051 -0.00128 -0.00178 1.91517 A38 1.99256 -0.00019 0.00046 -0.00063 -0.00017 1.99240 A39 1.91238 0.00040 -0.00027 0.00298 0.00266 1.91505 A40 1.92909 -0.00021 0.00079 -0.00346 -0.00266 1.92643 A41 1.87956 -0.00027 -0.00093 -0.00113 -0.00205 1.87750 A42 1.88251 -0.00003 -0.00024 -0.00021 -0.00043 1.88208 A43 1.98521 0.00003 0.00096 0.00227 0.00324 1.98846 A44 1.87504 0.00007 -0.00026 -0.00072 -0.00099 1.87405 A45 2.01747 -0.00027 0.00161 0.00096 0.00253 2.02000 A46 1.93525 0.00016 -0.00052 0.00030 -0.00020 1.93505 A47 1.93555 0.00016 0.00016 0.00010 0.00027 1.93581 A48 1.90875 0.00020 0.00031 0.00310 0.00338 1.91213 A49 1.88247 -0.00010 -0.00003 -0.00054 -0.00057 1.88190 A50 1.92754 0.00000 -0.00094 -0.00208 -0.00301 1.92453 A51 1.98526 0.00015 0.00007 0.00003 0.00011 1.98537 A52 1.88382 -0.00024 0.00002 -0.00027 -0.00024 1.88358 A53 1.87593 -0.00001 0.00052 -0.00040 0.00011 1.87605 A54 1.74956 -0.00078 -0.00038 -0.00226 -0.00266 1.74690 A55 1.93468 0.00026 -0.00044 0.00362 0.00318 1.93786 A56 1.97254 0.00029 -0.00110 -0.00146 -0.00256 1.96998 A57 1.94219 0.00022 0.00211 -0.00053 0.00159 1.94378 A58 1.96733 0.00038 0.00014 0.00267 0.00279 1.97012 A59 1.89537 -0.00036 -0.00025 -0.00187 -0.00213 1.89323 D1 1.65553 -0.00001 -0.00232 -0.00076 -0.00307 1.65247 D2 -1.49248 0.00005 -0.00135 0.00255 0.00120 -1.49127 D3 -2.64403 0.00003 -0.00233 -0.00140 -0.00374 -2.64777 D4 0.49115 0.00009 -0.00137 0.00190 0.00053 0.49168 D5 -0.52097 0.00040 -0.00226 0.00445 0.00220 -0.51878 D6 2.61420 0.00045 -0.00130 0.00775 0.00647 2.62067 D7 0.82225 -0.00014 0.00173 0.00162 0.00335 0.82559 D8 2.98945 0.00011 0.00199 0.00325 0.00524 2.99469 D9 -1.24842 0.00003 0.00208 0.00130 0.00339 -1.24503 D10 -1.07470 -0.00072 0.00061 -0.00003 0.00059 -1.07411 D11 1.09251 -0.00048 0.00088 0.00160 0.00248 1.09499 D12 3.13782 -0.00055 0.00097 -0.00035 0.00063 3.13845 D13 3.01602 0.00012 0.00299 0.00338 0.00636 3.02238 D14 -1.09996 0.00037 0.00325 0.00502 0.00826 -1.09170 D15 0.94535 0.00029 0.00334 0.00307 0.00640 0.95175 D16 -0.77744 0.00031 0.00147 0.00053 0.00201 -0.77543 D17 1.27524 0.00025 0.00351 0.00020 0.00371 1.27895 D18 -2.87552 0.00019 0.00205 -0.00059 0.00146 -2.87407 D19 1.24060 0.00021 0.00171 0.00179 0.00349 1.24409 D20 -2.98991 0.00016 0.00375 0.00146 0.00519 -2.98471 D21 -0.85749 0.00009 0.00229 0.00066 0.00294 -0.85455 D22 -2.88299 -0.00078 -0.00055 -0.00747 -0.00802 -2.89101 D23 -0.83032 -0.00083 0.00149 -0.00780 -0.00631 -0.83663 D24 1.30210 -0.00089 0.00003 -0.00860 -0.00857 1.29354 D25 3.12775 0.00003 -0.00017 0.00399 0.00383 3.13157 D26 -0.00536 0.00007 0.00083 0.00434 0.00517 -0.00020 D27 -0.00672 -0.00003 -0.00124 0.00033 -0.00092 -0.00764 D28 -3.13983 0.00001 -0.00025 0.00067 0.00042 -3.13941 D29 -3.13437 0.00002 0.00018 -0.00292 -0.00274 -3.13711 D30 0.00229 0.00011 0.00093 -0.00230 -0.00138 0.00091 D31 0.00152 0.00007 0.00104 0.00001 0.00105 0.00257 D32 3.13819 0.00016 0.00179 0.00062 0.00241 3.14060 D33 0.00670 -0.00004 0.00059 -0.00081 -0.00021 0.00648 D34 -3.12950 0.00000 0.00057 -0.00009 0.00048 -3.12901 D35 3.14024 -0.00007 -0.00035 -0.00114 -0.00149 3.13875 D36 0.00405 -0.00003 -0.00038 -0.00042 -0.00080 0.00325 D37 -3.13824 0.00007 0.00011 0.00227 0.00239 -3.13585 D38 -0.00160 0.00006 0.00028 0.00096 0.00125 -0.00035 D39 -0.00214 0.00003 0.00014 0.00154 0.00168 -0.00046 D40 3.13450 0.00002 0.00031 0.00023 0.00053 3.13504 D41 -3.14080 -0.00008 -0.00004 -0.00215 -0.00220 3.14019 D42 0.00625 -0.00004 -0.00007 -0.00142 -0.00149 0.00477 D43 -0.00363 0.00000 -0.00010 -0.00050 -0.00061 -0.00423 D44 -3.14030 0.00001 -0.00027 0.00080 0.00053 -3.13977 D45 -0.00357 -0.00002 -0.00050 -0.00063 -0.00113 -0.00470 D46 -3.13759 -0.00007 -0.00092 -0.00067 -0.00159 -3.13917 D47 3.13316 -0.00003 -0.00033 -0.00191 -0.00225 3.13091 D48 -0.00086 -0.00007 -0.00075 -0.00195 -0.00270 -0.00356 D49 0.00518 -0.00002 0.00001 -0.00052 -0.00051 0.00467 D50 -3.13717 -0.00004 0.00002 -0.00081 -0.00080 -3.13797 D51 -0.00095 0.00001 0.00006 0.00060 0.00067 -0.00028 D52 3.13947 -0.00001 0.00017 0.00042 0.00059 3.14006 D53 3.14142 0.00003 0.00005 0.00091 0.00096 -3.14080 D54 -0.00134 0.00001 0.00016 0.00072 0.00088 -0.00046 D55 -0.00488 0.00002 -0.00003 0.00041 0.00038 -0.00449 D56 3.13786 0.00004 -0.00013 0.00060 0.00046 3.13832 D57 0.00370 -0.00004 -0.00013 0.00014 0.00001 0.00371 D58 -3.13170 -0.00016 -0.00106 -0.00063 -0.00170 -3.13340 D59 3.13733 0.00001 0.00030 0.00018 0.00048 3.13781 D60 0.00192 -0.00011 -0.00063 -0.00059 -0.00122 0.00070 D61 1.47863 0.00007 0.00016 0.00430 0.00445 1.48309 D62 -0.49652 -0.00004 -0.00013 0.00183 0.00171 -0.49481 D63 -2.63493 -0.00010 -0.00086 0.00113 0.00027 -2.63467 D64 -1.66852 0.00017 0.00100 0.00500 0.00598 -1.66253 D65 2.63951 0.00006 0.00071 0.00252 0.00324 2.64275 D66 0.50110 0.00000 -0.00002 0.00183 0.00180 0.50290 D67 -0.81381 -0.00015 -0.00216 -0.00718 -0.00935 -0.82316 D68 1.25843 -0.00007 -0.00215 -0.00770 -0.00985 1.24858 D69 -2.98136 -0.00026 -0.00257 -0.01112 -0.01369 -2.99505 D70 1.08521 0.00014 -0.00153 -0.00450 -0.00604 1.07917 D71 -3.12573 0.00021 -0.00152 -0.00501 -0.00655 -3.13228 D72 -1.08234 0.00003 -0.00195 -0.00844 -0.01039 -1.09272 D73 -3.02305 -0.00004 -0.00126 -0.00490 -0.00616 -3.02921 D74 -0.95081 0.00003 -0.00125 -0.00541 -0.00667 -0.95747 D75 1.09259 -0.00015 -0.00167 -0.00884 -0.01050 1.08208 D76 0.78128 -0.00035 -0.00126 -0.00172 -0.00298 0.77830 D77 -1.26583 -0.00032 -0.00140 -0.00446 -0.00586 -1.27169 D78 2.88312 -0.00029 -0.00273 -0.00356 -0.00629 2.87683 D79 -1.23883 -0.00015 -0.00142 -0.00127 -0.00269 -1.24152 D80 2.99724 -0.00012 -0.00156 -0.00402 -0.00557 2.99167 D81 0.86301 -0.00009 -0.00288 -0.00311 -0.00600 0.85701 D82 2.91598 -0.00009 -0.00110 -0.00055 -0.00165 2.91433 D83 0.86887 -0.00007 -0.00124 -0.00329 -0.00453 0.86434 D84 -1.26536 -0.00003 -0.00256 -0.00239 -0.00496 -1.27032 D85 -0.89601 0.00022 0.00347 0.01048 0.01395 -0.88205 D86 -3.11789 0.00008 0.00236 0.00926 0.01162 -3.10627 D87 -2.99686 0.00027 0.00283 0.01306 0.01589 -2.98097 D88 1.06445 0.00013 0.00171 0.01184 0.01355 1.07800 D89 1.20849 0.00018 0.00273 0.01271 0.01544 1.22393 D90 -1.01338 0.00004 0.00162 0.01149 0.01310 -1.00028 D91 0.88851 -0.00013 -0.00254 -0.00766 -0.01022 0.87829 D92 -1.21715 -0.00025 -0.00278 -0.00922 -0.01200 -1.22915 D93 2.98616 -0.00016 -0.00348 -0.00855 -0.01204 2.97412 D94 3.11024 0.00001 -0.00177 -0.00634 -0.00812 3.10212 D95 1.00458 -0.00011 -0.00201 -0.00790 -0.00990 0.99468 D96 -1.07529 -0.00002 -0.00271 -0.00723 -0.00994 -1.08524 Item Value Threshold Converged? Maximum Force 0.001632 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.021981 0.001800 NO RMS Displacement 0.004556 0.001200 NO Predicted change in Energy=-5.018684D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224921 0.103389 -0.027746 2 6 0 -0.045969 0.029871 1.481221 3 6 0 1.086438 -0.101823 2.238689 4 6 0 0.966376 -0.132189 3.657733 5 6 0 -0.328762 -0.033278 4.266128 6 7 0 -0.470285 -0.053115 5.621082 7 6 0 0.637859 -0.171906 6.325832 8 6 0 1.917153 -0.269181 5.724990 9 7 0 2.091103 -0.248188 4.417956 10 1 0 2.807234 -0.364694 6.346070 11 1 0 0.540326 -0.192762 7.410810 12 6 0 -1.487808 0.095192 3.448508 13 6 0 -1.337941 0.127236 2.088261 14 6 0 -2.366571 0.263408 0.979950 15 6 0 -2.776254 -1.131437 0.442473 16 7 0 -1.579595 -1.936742 0.196134 17 6 0 -0.536022 -1.295815 -0.606084 18 1 0 -0.807600 -1.169216 -1.672519 19 1 0 0.357605 -1.930522 -0.566614 20 1 0 -1.826683 -2.843770 -0.188306 21 1 0 -3.390613 -1.660029 1.181353 22 1 0 -3.403871 -0.972353 -0.456692 23 6 0 -1.519190 0.950040 -0.115314 24 1 0 -1.320520 1.998994 0.132394 25 1 0 -1.988692 0.909733 -1.105529 26 1 0 -3.260546 0.824149 1.272211 27 1 0 -2.453988 0.170203 3.940139 28 1 0 2.081643 -0.176174 1.808712 29 1 0 0.634264 0.546138 -0.539569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521319 0.000000 3 C 2.626500 1.368739 0.000000 4 C 3.880392 2.405891 1.424438 0.000000 5 C 4.297304 2.799941 2.473459 1.434333 0.000000 6 N 5.656320 4.162376 3.723754 2.434130 1.362469 7 C 6.417798 4.896794 4.112283 2.688541 2.279463 8 C 6.149900 4.685388 3.587812 2.279539 2.688506 9 N 5.025121 3.642637 2.404158 1.362499 2.434129 10 H 7.073797 5.653602 4.461034 3.266493 3.777628 11 H 7.483677 5.962661 5.201667 3.777668 3.266462 12 C 3.698553 2.439956 2.851179 2.473559 1.424217 13 C 2.390998 1.430794 2.439818 2.800075 2.405683 14 C 2.372282 2.385582 3.693384 4.293664 3.878099 15 C 2.873186 3.143579 4.382566 5.034250 4.670814 16 N 2.459146 2.805535 3.827100 4.660585 4.663970 17 C 1.545649 2.520800 3.485789 4.668121 5.037400 18 H 2.159703 3.458897 4.474847 5.712618 6.065243 19 H 2.183234 2.863502 3.427107 4.631383 5.236987 20 H 3.358149 3.770421 4.679193 5.472281 5.475821 21 H 3.820100 3.759298 4.856949 5.239285 4.640807 22 H 3.383333 4.004431 5.309028 6.060811 5.713422 23 C 1.549070 2.359240 3.665657 4.645981 4.645543 24 H 2.195290 2.705783 3.826665 4.711672 4.711844 25 H 2.218714 3.352551 4.654402 5.701463 5.700819 26 H 3.380000 3.317841 4.548381 4.946935 4.277157 27 H 4.551628 3.444492 3.937454 3.445299 2.159689 28 H 2.961583 2.162507 1.086665 2.159776 3.445195 29 H 1.093704 2.193819 2.888431 4.264712 4.935370 6 7 8 9 10 6 N 0.000000 7 C 1.318624 0.000000 8 C 2.399447 1.416710 0.000000 9 N 2.836596 2.399526 1.318726 0.000000 10 H 3.371176 2.178019 1.089545 2.060108 0.000000 11 H 2.060088 1.089552 2.177953 3.371224 2.510399 12 C 2.403627 3.587310 4.112043 3.723753 5.201418 13 C 3.642276 4.685112 4.896793 4.162543 5.962669 14 C 5.023563 6.147727 6.414776 5.652651 7.480509 15 C 5.770464 6.869554 7.118746 6.346318 8.161844 16 N 5.848819 6.753144 6.751020 5.843716 7.716044 17 C 6.350292 7.119875 6.866917 5.765438 7.770251 18 H 7.386208 8.188870 7.934576 6.807691 8.832444 19 H 6.519021 7.118784 6.691527 5.539061 7.499180 20 H 6.586088 7.459679 7.457338 6.580557 8.385528 21 H 5.551727 6.701400 7.124008 6.520590 8.171017 22 H 6.811039 7.935926 8.186632 7.381148 9.231720 23 C 5.917158 6.884765 6.885064 5.917812 7.886442 24 H 5.921127 6.848849 6.848670 5.920730 7.825290 25 H 6.962752 7.955742 7.956221 6.963791 8.952731 26 H 5.240975 6.459781 6.916009 6.299663 7.998459 27 H 2.609696 3.920215 4.741901 4.589249 5.809912 28 H 4.589297 4.742247 3.920835 2.610255 4.598875 29 H 6.287508 6.902850 6.446337 5.227847 7.277599 11 12 13 14 15 11 H 0.000000 12 C 4.460502 0.000000 13 C 5.653301 1.368853 0.000000 14 C 7.072065 2.625700 1.518214 0.000000 15 C 7.774222 3.492987 2.522225 1.549940 0.000000 16 N 7.719267 3.836029 2.810436 2.464621 1.463281 17 C 8.163690 4.390958 3.150816 2.880553 2.478938 18 H 9.234567 5.318489 4.013168 3.393876 2.889674 19 H 8.166547 4.861098 3.762660 3.824438 3.387900 20 H 8.389108 4.688150 3.774719 3.363161 2.057098 21 H 7.510745 3.441142 2.868843 2.188340 1.096717 22 H 8.835272 4.479011 3.457448 2.160333 1.108020 23 C 7.886073 3.665048 2.359153 1.545679 2.494772 24 H 7.825719 3.827410 2.707250 2.196551 3.466253 25 H 8.952064 4.653344 3.352025 2.215796 2.680100 26 H 7.291305 2.900042 2.201825 1.095007 2.178835 27 H 4.598175 1.086661 2.162604 2.962946 3.745903 28 H 5.810287 3.937455 3.444381 4.546062 5.135981 29 H 7.985194 4.539967 3.312185 3.375483 3.925595 16 17 18 19 20 16 N 0.000000 17 C 1.464031 0.000000 18 H 2.162623 1.107730 0.000000 19 H 2.081963 1.096805 1.777728 0.000000 20 H 1.015650 2.058278 2.458770 2.397551 0.000000 21 H 2.080147 3.387664 3.880391 4.144598 2.392297 22 H 2.164303 2.889897 2.873607 3.883153 2.462063 23 C 2.904163 2.500268 2.724425 3.467517 3.806951 24 H 3.944769 3.466490 3.682167 4.329644 4.879694 25 H 3.156597 2.687775 2.457332 3.723250 3.867341 26 H 3.406767 3.930047 4.319940 4.905151 4.200322 27 H 4.384217 5.147421 6.000547 5.712173 5.149913 28 H 4.370889 3.733229 4.631719 3.419388 5.136064 29 H 3.406924 2.183297 2.510973 2.492212 4.203704 21 22 23 24 25 21 H 0.000000 22 H 1.776587 0.000000 23 C 3.463529 2.713699 0.000000 24 H 4.332903 3.676449 1.095962 0.000000 25 H 3.714685 2.442534 1.096623 1.779156 0.000000 26 H 2.489240 2.497413 2.230111 2.538335 2.697885 27 H 3.440627 4.641103 4.234229 4.373574 5.120758 28 H 5.704471 5.988056 4.235118 4.372198 5.122461 29 H 4.901875 4.315000 2.231701 2.526560 2.707842 26 27 28 29 26 H 0.000000 27 H 2.862869 0.000000 28 H 5.461452 5.023436 0.000000 29 H 4.304577 5.454027 2.851502 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 2.074858 -1.182852 0.600753 2 6 0 0.643321 -0.711416 0.393722 3 6 0 -0.514355 -1.423298 0.231072 4 6 0 -1.740016 -0.716732 0.065114 5 6 0 -1.741658 0.717598 0.062875 6 7 0 -2.901106 1.417185 -0.087394 7 6 0 -4.001788 0.705831 -0.233141 8 6 0 -4.000297 -0.710876 -0.230516 9 7 0 -2.897982 -1.419405 -0.082435 10 1 0 -4.933964 -1.258985 -0.352784 11 1 0 -4.936621 1.251407 -0.357877 12 6 0 -0.518151 1.427875 0.226986 13 6 0 0.641655 0.719373 0.390178 14 6 0 2.070902 1.189415 0.593373 15 6 0 2.827238 1.233928 -0.758768 16 7 0 2.593625 -0.008044 -1.496414 17 6 0 2.826188 -1.244988 -0.748570 18 1 0 3.894750 -1.441821 -0.532933 19 1 0 2.452652 -2.080294 -1.353315 20 1 0 3.108679 -0.011327 -2.371773 21 1 0 2.460506 2.064244 -1.374294 22 1 0 3.894963 1.431780 -0.538482 23 6 0 2.648302 0.008973 1.407185 24 1 0 2.267346 0.008156 2.434805 25 1 0 3.744340 0.011427 1.442903 26 1 0 2.150703 2.160144 1.093729 27 1 0 -0.553501 2.513953 0.223029 28 1 0 -0.547031 -2.509472 0.230958 29 1 0 2.138231 -2.144345 1.118153 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4227887 0.3568108 0.3235239 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 1059.9389212505 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= 3.24D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-13362/385243/Gau-17905.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000372 -0.000071 -0.000031 Ang= -0.04 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. 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) = -667.458212366 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000293484 0.001753607 0.003235469 2 6 -0.000301240 -0.000617237 -0.000243079 3 6 0.000637007 0.000080323 0.000362923 4 6 0.000369579 -0.000075526 -0.000154858 5 6 -0.000293816 0.000022779 0.000278182 6 7 -0.000144542 0.000008559 -0.000186440 7 6 -0.000166501 -0.000006082 0.000351943 8 6 0.000393050 -0.000026187 -0.000012439 9 7 -0.000104307 -0.000029575 -0.000208025 10 1 -0.000060318 0.000023565 -0.000058973 11 1 -0.000011365 0.000031558 -0.000086857 12 6 -0.000293002 -0.000096396 0.000484025 13 6 0.000502126 -0.000038715 -0.000085983 14 6 -0.001123473 -0.000532724 0.000636269 15 6 -0.000127124 0.000146029 0.000029353 16 7 0.000133883 -0.000350644 -0.000015858 17 6 -0.000437746 -0.000572345 -0.000427445 18 1 0.000165264 0.000011089 -0.000083034 19 1 -0.000156422 -0.000023119 -0.000094180 20 1 0.000034210 -0.000042085 -0.000041600 21 1 0.000049208 0.000179972 0.000078666 22 1 0.000117459 -0.000149477 -0.000021785 23 6 0.000513078 0.000400302 -0.002205269 24 1 -0.000243480 -0.000081931 0.000082867 25 1 0.000074251 0.000260797 0.000106572 26 1 0.000176017 -0.000020720 -0.000120186 27 1 0.000076116 0.000027272 -0.000074424 28 1 -0.000082869 0.000039324 0.000001696 29 1 0.000011474 -0.000322410 -0.001527531 ------------------------------------------------------------------- Cartesian Forces: Max 0.003235469 RMS 0.000556985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001077560 RMS 0.000194660 Search for a local minimum. Step number 15 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 12 13 14 15 DE= -7.12D-05 DEPred=-5.02D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 6.13D-02 DXNew= 2.5227D+00 1.8399D-01 Trust test= 1.42D+00 RLast= 6.13D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00792 0.00984 0.01356 0.01431 0.01752 Eigenvalues --- 0.01915 0.02132 0.02787 0.02831 0.02853 Eigenvalues --- 0.02870 0.02905 0.02917 0.03018 0.03118 Eigenvalues --- 0.03180 0.03442 0.03590 0.04059 0.04390 Eigenvalues --- 0.04729 0.04984 0.05341 0.05478 0.05763 Eigenvalues --- 0.05860 0.06423 0.07173 0.07786 0.08271 Eigenvalues --- 0.08869 0.09063 0.09245 0.09769 0.10024 Eigenvalues --- 0.12251 0.13406 0.15947 0.15985 0.16000 Eigenvalues --- 0.16010 0.18170 0.18607 0.22371 0.22975 Eigenvalues --- 0.23256 0.23482 0.24331 0.24753 0.24998 Eigenvalues --- 0.25963 0.26193 0.28001 0.30232 0.31323 Eigenvalues --- 0.31751 0.31927 0.31962 0.32018 0.32048 Eigenvalues --- 0.32135 0.32884 0.33229 0.33264 0.33289 Eigenvalues --- 0.33343 0.34213 0.35523 0.37010 0.44320 Eigenvalues --- 0.45193 0.48094 0.50613 0.52679 0.56175 Eigenvalues --- 0.56457 0.58777 0.70191 0.71581 0.75023 Eigenvalues --- 0.77230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-1.70700382D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.74176 -0.77286 0.03111 Iteration 1 RMS(Cart)= 0.00361583 RMS(Int)= 0.00001488 Iteration 2 RMS(Cart)= 0.00001286 RMS(Int)= 0.00000898 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87488 0.00012 -0.00086 -0.00216 -0.00302 2.87186 R2 2.92085 0.00099 0.00239 0.00100 0.00339 2.92424 R3 2.92732 0.00012 0.00069 -0.00082 -0.00012 2.92720 R4 2.06680 0.00059 0.00229 -0.00102 0.00127 2.06807 R5 2.58654 0.00052 0.00086 0.00017 0.00103 2.58758 R6 2.70381 0.00011 -0.00010 0.00013 0.00003 2.70384 R7 2.69180 -0.00006 0.00025 -0.00034 -0.00009 2.69171 R8 2.05350 -0.00008 -0.00026 -0.00002 -0.00028 2.05322 R9 2.71050 0.00044 -0.00007 0.00039 0.00032 2.71081 R10 2.57475 -0.00014 0.00002 -0.00016 -0.00014 2.57461 R11 2.57469 -0.00008 0.00009 -0.00007 0.00002 2.57471 R12 2.69138 0.00008 0.00038 -0.00014 0.00023 2.69161 R13 2.49184 0.00018 0.00040 -0.00004 0.00036 2.49220 R14 2.67719 0.00036 0.00034 0.00029 0.00063 2.67783 R15 2.05896 -0.00009 -0.00034 0.00005 -0.00029 2.05867 R16 2.49203 0.00009 0.00021 -0.00003 0.00018 2.49221 R17 2.05894 -0.00008 -0.00030 0.00003 -0.00027 2.05867 R18 2.58676 0.00042 0.00037 0.00030 0.00068 2.58743 R19 2.05349 -0.00010 -0.00036 0.00006 -0.00031 2.05319 R20 2.86901 0.00055 0.00002 0.00128 0.00130 2.87031 R21 2.92896 -0.00002 0.00085 -0.00121 -0.00036 2.92860 R22 2.92091 0.00108 0.00098 0.00169 0.00266 2.92357 R23 2.06926 -0.00019 -0.00011 -0.00031 -0.00042 2.06885 R24 2.76520 0.00010 0.00011 -0.00053 -0.00042 2.76478 R25 2.07250 -0.00006 -0.00043 0.00034 -0.00009 2.07241 R26 2.09385 -0.00007 0.00035 -0.00039 -0.00004 2.09382 R27 2.76662 -0.00003 -0.00066 0.00003 -0.00062 2.76599 R28 1.91930 0.00004 -0.00004 -0.00004 -0.00008 1.91922 R29 2.09331 0.00004 -0.00038 0.00025 -0.00012 2.09318 R30 2.07266 -0.00012 0.00001 -0.00022 -0.00021 2.07246 R31 2.07107 -0.00010 -0.00066 0.00029 -0.00037 2.07070 R32 2.07232 -0.00014 -0.00032 -0.00013 -0.00044 2.07187 A1 1.92950 -0.00022 0.00065 -0.00200 -0.00135 1.92816 A2 1.75256 0.00052 0.00192 0.00214 0.00406 1.75662 A3 1.97287 0.00040 0.00445 0.00476 0.00920 1.98207 A4 1.88121 -0.00019 -0.00148 -0.00100 -0.00250 1.87871 A5 1.92781 -0.00026 -0.00586 -0.00268 -0.00853 1.91928 A6 1.99177 -0.00022 0.00092 -0.00107 -0.00024 1.99153 A7 2.27954 0.00006 -0.00005 0.00089 0.00083 2.28037 A8 1.88738 -0.00006 -0.00026 -0.00101 -0.00127 1.88611 A9 2.11627 0.00000 0.00032 0.00012 0.00044 2.11670 A10 2.07559 -0.00006 -0.00017 -0.00025 -0.00041 2.07518 A11 2.14756 0.00000 -0.00014 0.00001 -0.00013 2.14743 A12 2.06000 0.00007 0.00030 0.00024 0.00054 2.06054 A13 2.09116 0.00008 -0.00021 0.00030 0.00008 2.09124 A14 2.08069 -0.00011 -0.00009 -0.00018 -0.00027 2.08042 A15 2.11131 0.00003 0.00030 -0.00012 0.00019 2.11150 A16 2.11135 0.00000 0.00004 0.00004 0.00007 2.11143 A17 2.09157 0.00001 0.00039 -0.00006 0.00033 2.09190 A18 2.08025 -0.00002 -0.00043 0.00002 -0.00041 2.07984 A19 2.03256 0.00000 -0.00017 0.00006 -0.00012 2.03245 A20 2.13931 -0.00003 0.00005 -0.00010 -0.00005 2.13926 A21 2.04734 -0.00001 -0.00001 -0.00007 -0.00009 2.04725 A22 2.09653 0.00004 -0.00003 0.00017 0.00014 2.09667 A23 2.13930 -0.00002 -0.00002 0.00002 0.00000 2.13930 A24 2.09665 0.00002 0.00005 0.00000 0.00004 2.09669 A25 2.04724 0.00000 -0.00003 -0.00002 -0.00005 2.04719 A26 2.03251 0.00003 -0.00019 0.00010 -0.00009 2.03242 A27 2.07543 -0.00007 -0.00006 -0.00014 -0.00020 2.07523 A28 2.06018 0.00007 -0.00054 0.00030 -0.00024 2.05994 A29 2.14755 0.00000 0.00060 -0.00016 0.00044 2.14799 A30 2.11632 0.00004 -0.00027 0.00003 -0.00024 2.11609 A31 1.88407 0.00002 -0.00043 0.00108 0.00064 1.88471 A32 2.28279 -0.00006 0.00070 -0.00110 -0.00040 2.28239 A33 1.92999 -0.00017 -0.00144 -0.00001 -0.00145 1.92854 A34 1.75757 0.00008 0.00197 -0.00098 0.00099 1.75856 A35 1.98693 0.00013 -0.00018 0.00067 0.00049 1.98742 A36 1.87440 0.00005 0.00136 0.00055 0.00190 1.87630 A37 1.91517 0.00000 -0.00121 -0.00010 -0.00130 1.91387 A38 1.99240 -0.00008 -0.00023 -0.00018 -0.00040 1.99200 A39 1.91505 0.00019 0.00204 -0.00145 0.00056 1.91561 A40 1.92643 -0.00018 -0.00215 -0.00106 -0.00321 1.92322 A41 1.87750 0.00004 -0.00131 0.00220 0.00089 1.87839 A42 1.88208 0.00003 -0.00027 0.00118 0.00093 1.88300 A43 1.98846 -0.00016 0.00219 -0.00192 0.00027 1.98872 A44 1.87405 0.00006 -0.00068 0.00105 0.00036 1.87441 A45 2.02000 -0.00013 0.00151 -0.00070 0.00079 2.02078 A46 1.93505 0.00004 -0.00003 -0.00037 -0.00039 1.93466 A47 1.93581 0.00007 0.00016 -0.00092 -0.00076 1.93506 A48 1.91213 0.00005 0.00244 0.00051 0.00293 1.91507 A49 1.88190 -0.00006 -0.00042 -0.00111 -0.00154 1.88036 A50 1.92453 0.00007 -0.00202 0.00011 -0.00190 1.92263 A51 1.98537 0.00016 0.00007 0.00155 0.00162 1.98699 A52 1.88358 -0.00015 -0.00019 -0.00027 -0.00045 1.88313 A53 1.87605 -0.00007 -0.00003 -0.00081 -0.00085 1.87519 A54 1.74690 -0.00038 -0.00188 -0.00034 -0.00222 1.74469 A55 1.93786 0.00008 0.00246 -0.00012 0.00234 1.94020 A56 1.96998 0.00029 -0.00165 0.00231 0.00066 1.97064 A57 1.94378 0.00005 0.00070 -0.00251 -0.00180 1.94198 A58 1.97012 0.00010 0.00204 0.00001 0.00204 1.97216 A59 1.89323 -0.00014 -0.00153 0.00052 -0.00100 1.89223 D1 1.65247 0.00006 -0.00175 0.00083 -0.00092 1.65155 D2 -1.49127 0.00002 0.00120 0.00019 0.00139 -1.48988 D3 -2.64777 0.00002 -0.00225 0.00001 -0.00224 -2.65001 D4 0.49168 -0.00002 0.00070 -0.00063 0.00006 0.49175 D5 -0.51878 0.00027 0.00214 0.00235 0.00452 -0.51426 D6 2.62067 0.00023 0.00509 0.00171 0.00683 2.62750 D7 0.82559 -0.00006 0.00209 0.00041 0.00250 0.82810 D8 2.99469 0.00013 0.00344 0.00193 0.00536 3.00006 D9 -1.24503 0.00005 0.00204 0.00037 0.00241 -1.24262 D10 -1.07411 -0.00046 0.00030 -0.00064 -0.00033 -1.07445 D11 1.09499 -0.00028 0.00164 0.00088 0.00253 1.09751 D12 3.13845 -0.00035 0.00025 -0.00068 -0.00043 3.13802 D13 3.02238 0.00011 0.00405 0.00315 0.00718 3.02956 D14 -1.09170 0.00030 0.00539 0.00467 0.01004 -1.08166 D15 0.95175 0.00022 0.00399 0.00311 0.00709 0.95885 D16 -0.77543 0.00020 0.00116 0.00042 0.00158 -0.77385 D17 1.27895 0.00009 0.00196 -0.00268 -0.00071 1.27824 D18 -2.87407 0.00018 0.00062 -0.00043 0.00019 -2.87387 D19 1.24409 0.00012 0.00220 -0.00120 0.00099 1.24508 D20 -2.98471 0.00001 0.00301 -0.00431 -0.00130 -2.98602 D21 -0.85455 0.00010 0.00166 -0.00206 -0.00040 -0.85494 D22 -2.89101 -0.00050 -0.00583 -0.00612 -0.01195 -2.90296 D23 -0.83663 -0.00061 -0.00502 -0.00922 -0.01425 -0.85087 D24 1.29354 -0.00052 -0.00636 -0.00697 -0.01334 1.28020 D25 3.13157 -0.00004 0.00288 0.00066 0.00354 3.13511 D26 -0.00020 -0.00003 0.00365 -0.00009 0.00356 0.00336 D27 -0.00764 0.00000 -0.00040 0.00138 0.00098 -0.00666 D28 -3.13941 0.00001 0.00037 0.00062 0.00099 -3.13841 D29 -3.13711 0.00007 -0.00207 -0.00074 -0.00281 -3.13993 D30 0.00091 0.00014 -0.00123 0.00079 -0.00044 0.00047 D31 0.00257 0.00004 0.00054 -0.00131 -0.00076 0.00181 D32 3.14060 0.00011 0.00139 0.00022 0.00161 -3.14098 D33 0.00648 -0.00004 -0.00029 -0.00072 -0.00101 0.00547 D34 -3.12901 -0.00001 0.00023 -0.00098 -0.00075 -3.12976 D35 3.13875 -0.00005 -0.00103 0.00000 -0.00103 3.13772 D36 0.00325 -0.00002 -0.00050 -0.00026 -0.00077 0.00248 D37 -3.13585 0.00002 0.00174 -0.00019 0.00156 -3.13429 D38 -0.00035 0.00003 0.00086 -0.00005 0.00081 0.00046 D39 -0.00046 0.00000 0.00121 0.00008 0.00129 0.00083 D40 3.13504 0.00001 0.00033 0.00022 0.00055 3.13559 D41 3.14019 -0.00003 -0.00162 0.00034 -0.00128 3.13891 D42 0.00477 -0.00001 -0.00109 0.00007 -0.00101 0.00375 D43 -0.00423 0.00001 -0.00043 -0.00009 -0.00051 -0.00475 D44 -3.13977 0.00000 0.00045 -0.00023 0.00022 -3.13955 D45 -0.00470 0.00000 -0.00072 0.00015 -0.00058 -0.00528 D46 -3.13917 -0.00003 -0.00097 0.00054 -0.00043 -3.13961 D47 3.13091 0.00001 -0.00159 0.00029 -0.00131 3.12960 D48 -0.00356 -0.00002 -0.00184 0.00068 -0.00116 -0.00473 D49 0.00467 -0.00001 -0.00038 -0.00005 -0.00044 0.00423 D50 -3.13797 -0.00002 -0.00060 -0.00022 -0.00081 -3.13878 D51 -0.00028 0.00000 0.00048 0.00022 0.00070 0.00042 D52 3.14006 -0.00001 0.00040 0.00016 0.00056 3.14062 D53 -3.14080 0.00001 0.00070 0.00039 0.00109 -3.13972 D54 -0.00046 0.00001 0.00062 0.00033 0.00094 0.00048 D55 -0.00449 0.00001 0.00029 -0.00022 0.00008 -0.00442 D56 3.13832 0.00002 0.00037 -0.00016 0.00021 3.13853 D57 0.00371 -0.00004 0.00004 0.00050 0.00054 0.00425 D58 -3.13340 -0.00013 -0.00102 -0.00142 -0.00244 -3.13584 D59 3.13781 -0.00001 0.00029 0.00009 0.00038 3.13819 D60 0.00070 -0.00009 -0.00077 -0.00183 -0.00260 -0.00190 D61 1.48309 0.00004 0.00326 0.00029 0.00355 1.48663 D62 -0.49481 0.00001 0.00130 0.00015 0.00146 -0.49336 D63 -2.63467 -0.00001 0.00039 0.00066 0.00104 -2.63362 D64 -1.66253 0.00012 0.00421 0.00202 0.00622 -1.65631 D65 2.64275 0.00009 0.00225 0.00188 0.00413 2.64689 D66 0.50290 0.00007 0.00134 0.00238 0.00372 0.50662 D67 -0.82316 0.00000 -0.00644 0.00279 -0.00366 -0.82682 D68 1.24858 0.00005 -0.00682 0.00269 -0.00414 1.24445 D69 -2.99505 0.00005 -0.00957 0.00464 -0.00493 -2.99997 D70 1.07917 0.00003 -0.00414 0.00192 -0.00223 1.07694 D71 -3.13228 0.00008 -0.00451 0.00182 -0.00270 -3.13498 D72 -1.09272 0.00009 -0.00726 0.00377 -0.00349 -1.09621 D73 -3.02921 -0.00004 -0.00429 0.00200 -0.00230 -3.03151 D74 -0.95747 0.00001 -0.00467 0.00190 -0.00277 -0.96025 D75 1.08208 0.00001 -0.00742 0.00385 -0.00357 1.07852 D76 0.77830 -0.00028 -0.00193 -0.00142 -0.00335 0.77495 D77 -1.27169 -0.00019 -0.00403 -0.00009 -0.00413 -1.27582 D78 2.87683 -0.00011 -0.00405 0.00109 -0.00296 2.87387 D79 -1.24152 -0.00014 -0.00167 -0.00118 -0.00286 -1.24438 D80 2.99167 -0.00005 -0.00378 0.00015 -0.00364 2.98804 D81 0.85701 0.00003 -0.00380 0.00133 -0.00247 0.85454 D82 2.91433 -0.00011 -0.00097 -0.00134 -0.00231 2.91202 D83 0.86434 -0.00003 -0.00308 -0.00001 -0.00309 0.86125 D84 -1.27032 0.00005 -0.00310 0.00118 -0.00192 -1.27225 D85 -0.88205 0.00003 0.00957 -0.00242 0.00714 -0.87491 D86 -3.10627 0.00000 0.00809 -0.00020 0.00788 -3.09838 D87 -2.98097 0.00012 0.01115 -0.00100 0.01014 -2.97083 D88 1.07800 0.00008 0.00967 0.00122 0.01089 1.08888 D89 1.22393 0.00012 0.01084 -0.00195 0.00888 1.23281 D90 -1.00028 0.00008 0.00936 0.00027 0.00962 -0.99066 D91 0.87829 0.00003 -0.00701 0.00238 -0.00464 0.87365 D92 -1.22915 -0.00004 -0.00828 0.00239 -0.00589 -1.23504 D93 2.97412 0.00005 -0.00815 0.00264 -0.00551 2.96861 D94 3.10212 0.00005 -0.00562 0.00043 -0.00520 3.09692 D95 0.99468 -0.00002 -0.00689 0.00044 -0.00645 0.98823 D96 -1.08524 0.00007 -0.00676 0.00070 -0.00607 -1.09131 Item Value Threshold Converged? Maximum Force 0.001078 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.017540 0.001800 NO RMS Displacement 0.003615 0.001200 NO Predicted change in Energy=-2.879093D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224232 0.106407 -0.026315 2 6 0 -0.044410 0.033795 1.480983 3 6 0 1.088268 -0.098418 2.238946 4 6 0 0.967055 -0.131978 3.657773 5 6 0 -0.328686 -0.034488 4.265509 6 7 0 -0.471144 -0.055568 5.620358 7 6 0 0.636779 -0.174796 6.325738 8 6 0 1.916663 -0.271807 5.725324 9 7 0 2.091334 -0.249332 4.418315 10 1 0 2.806302 -0.368200 6.346648 11 1 0 0.538617 -0.195861 7.410503 12 6 0 -1.487601 0.094795 3.447617 13 6 0 -1.336909 0.129685 2.087171 14 6 0 -2.366149 0.264628 0.978334 15 6 0 -2.776461 -1.131759 0.445915 16 7 0 -1.580632 -1.937155 0.197180 17 6 0 -0.535929 -1.295562 -0.602428 18 1 0 -0.802839 -1.169947 -1.670090 19 1 0 0.358196 -1.929154 -0.559486 20 1 0 -1.828757 -2.842283 -0.190940 21 1 0 -3.387047 -1.656414 1.190634 22 1 0 -3.408566 -0.976456 -0.450740 23 6 0 -1.519433 0.950900 -0.119658 24 1 0 -1.325626 2.001012 0.126126 25 1 0 -1.986676 0.907620 -1.110554 26 1 0 -3.260378 0.825005 1.269693 27 1 0 -2.453759 0.168213 3.939174 28 1 0 2.083547 -0.170730 1.809164 29 1 0 0.632642 0.543007 -0.548622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519723 0.000000 3 C 2.626027 1.369287 0.000000 4 C 3.879239 2.406024 1.424390 0.000000 5 C 4.295407 2.799832 2.473622 1.434501 0.000000 6 N 5.654389 4.162272 3.723915 2.434337 1.362480 7 C 6.416307 4.896854 4.112365 2.688672 2.279551 8 C 6.148807 4.685469 3.587636 2.279490 2.688675 9 N 5.024254 3.642729 2.403864 1.362424 2.434339 10 H 7.072768 5.653570 4.460677 3.266295 3.777652 11 H 7.481950 5.962538 5.201597 3.777648 3.266381 12 C 3.696544 2.440117 2.851897 2.474051 1.424341 13 C 2.388601 1.430808 2.440604 2.800626 2.405956 14 C 2.371110 2.386717 3.695124 4.294990 3.878949 15 C 2.875748 3.145471 4.383935 5.032843 4.667431 16 N 2.462908 2.809408 3.830508 4.661017 4.662490 17 C 1.547442 2.519798 3.484907 4.664997 5.032899 18 H 2.160060 3.457379 4.472698 5.709293 6.061801 19 H 2.183347 2.859856 3.422839 4.624481 5.228972 20 H 3.361008 3.775056 4.684248 5.474934 5.476665 21 H 3.819935 3.756904 4.853324 5.231527 4.630234 22 H 3.390090 4.008704 5.312897 6.061277 5.711039 23 C 1.549009 2.361954 3.669358 4.650186 4.649576 24 H 2.196778 2.710553 3.833862 4.720017 4.719284 25 H 2.218947 3.354405 4.656881 5.704580 5.704258 26 H 3.378491 3.318601 4.550042 4.948731 4.278839 27 H 4.549694 3.444668 3.937997 3.445471 2.159518 28 H 2.961694 2.162806 1.086518 2.159956 3.445441 29 H 1.094375 2.199317 2.896473 4.273312 4.943027 6 7 8 9 10 6 N 0.000000 7 C 1.318813 0.000000 8 C 2.399875 1.417044 0.000000 9 N 2.837031 2.399906 1.318821 0.000000 10 H 3.371482 2.178227 1.089400 2.060044 0.000000 11 H 2.060078 1.089401 2.178212 3.371495 2.510754 12 C 2.403456 3.587374 4.112343 3.724172 5.201572 13 C 3.642428 4.685467 4.897253 4.163020 5.962989 14 C 5.024137 6.148610 6.415930 5.653917 7.481545 15 C 5.766068 6.865734 7.115975 6.344609 8.158978 16 N 5.846554 6.751448 6.750173 5.843805 7.715100 17 C 6.345459 7.115536 6.863216 5.762375 7.766606 18 H 7.382580 8.185114 7.930605 6.803855 8.828182 19 H 6.510653 7.110675 6.683895 5.532095 7.491628 20 H 6.586355 7.460660 7.459068 6.582988 8.387188 21 H 5.539643 6.689967 7.114063 6.512331 8.160977 22 H 6.806961 7.932725 8.185253 7.381416 9.230333 23 C 5.921120 6.889091 6.889527 5.922110 7.890825 24 H 5.928427 6.857139 6.857781 5.929801 7.834595 25 H 6.966329 7.959434 7.959669 6.966857 8.956016 26 H 5.242473 6.461503 6.917904 6.301495 8.000239 27 H 2.609065 3.919791 4.741787 4.589312 5.809640 28 H 4.589652 4.742636 3.921017 2.610346 4.598928 29 H 6.295470 6.911735 6.455620 5.236988 7.286964 11 12 13 14 15 11 H 0.000000 12 C 4.460326 0.000000 13 C 5.653445 1.369211 0.000000 14 C 7.072660 2.626413 1.518903 0.000000 15 C 7.769887 3.489385 2.521363 1.549749 0.000000 16 N 7.717211 3.834425 2.811279 2.464769 1.463058 17 C 8.159109 4.386529 3.147513 2.877970 2.479080 18 H 9.230684 5.315956 4.011394 3.393537 2.893807 19 H 8.158283 4.853886 3.757258 3.820946 3.387145 20 H 8.389872 4.688487 3.776810 3.362869 2.056604 21 H 7.498721 3.430538 2.863039 2.185796 1.096670 22 H 8.831123 4.476033 3.457789 2.160828 1.108000 23 C 7.890117 3.668702 2.361737 1.547089 2.497491 24 H 7.833505 3.833040 2.710662 2.196355 3.467195 25 H 8.955624 4.656896 3.354523 2.218308 2.684291 26 H 7.292742 2.901602 2.202606 1.094786 2.177547 27 H 4.597498 1.086499 2.163043 2.963705 3.741247 28 H 5.810546 3.938036 3.444859 4.547484 5.138258 29 H 7.993900 4.546014 3.316228 3.376661 3.926312 16 17 18 19 20 16 N 0.000000 17 C 1.463701 0.000000 18 H 2.163393 1.107665 0.000000 19 H 2.081265 1.096696 1.777031 0.000000 20 H 1.015608 2.057443 2.457051 2.398415 0.000000 21 H 2.080601 3.387353 3.885682 4.142965 2.396518 22 H 2.164274 2.894284 2.883412 3.886895 2.458577 23 C 2.906027 2.499388 2.723112 3.466072 3.806442 24 H 3.947054 3.467249 3.681668 4.330304 4.879670 25 H 3.157180 2.686423 2.455775 3.721476 3.864246 26 H 3.406076 3.927374 4.319913 4.901568 4.199046 27 H 4.381489 5.142651 5.998338 5.704734 5.148937 28 H 4.375495 3.733989 4.629780 3.417512 5.142346 29 H 3.406759 2.179172 2.500502 2.487372 4.200787 21 22 23 24 25 21 H 0.000000 22 H 1.776771 0.000000 23 C 3.464525 2.719033 0.000000 24 H 4.331212 3.679230 1.095768 0.000000 25 H 3.718975 2.450891 1.096387 1.778166 0.000000 26 H 2.485907 2.495418 2.230927 2.536534 2.700874 27 H 3.428522 4.636084 4.237886 4.378490 5.124905 28 H 5.702388 5.993301 4.237909 4.378531 5.123895 29 H 4.901057 4.318531 2.231997 2.532958 2.703615 26 27 28 29 26 H 0.000000 27 H 2.864985 0.000000 28 H 5.462604 5.023840 0.000000 29 H 4.305972 5.459547 2.858968 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 2.073406 -1.183969 0.599962 2 6 0 0.642865 -0.713400 0.395813 3 6 0 -0.515529 -1.424905 0.232011 4 6 0 -1.740301 -0.717150 0.064967 5 6 0 -1.740819 0.717351 0.064054 6 7 0 -2.899697 1.418074 -0.085417 7 6 0 -4.001003 0.707566 -0.232299 8 6 0 -4.000338 -0.709478 -0.232098 9 7 0 -2.898450 -1.418957 -0.084557 10 1 0 -4.934121 -1.256800 -0.355714 11 1 0 -4.935372 1.253954 -0.355622 12 6 0 -0.516987 1.426991 0.229559 13 6 0 0.642467 0.717406 0.393556 14 6 0 2.072720 1.187137 0.595530 15 6 0 2.824016 1.236706 -0.759026 16 7 0 2.592300 -0.004118 -1.498757 17 6 0 2.822307 -1.242367 -0.752929 18 1 0 3.890159 -1.444538 -0.539059 19 1 0 2.444864 -2.075391 -1.358197 20 1 0 3.110427 -0.006307 -2.372255 21 1 0 2.449845 2.067556 -1.369247 22 1 0 3.891821 1.438870 -0.543188 23 6 0 2.653262 0.004517 1.406618 24 1 0 2.276694 0.005470 2.435648 25 1 0 3.749176 0.004238 1.438819 26 1 0 2.153907 2.156736 1.097371 27 1 0 -0.552040 2.512919 0.226091 28 1 0 -0.548685 -2.510917 0.231887 29 1 0 2.147850 -2.149213 1.110274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4215580 0.3568536 0.3236018 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 1059.8484439972 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= 3.25D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-13362/385243/Gau-17905.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000906 -0.000201 0.000085 Ang= -0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -667.458247727 A.U. after 9 cycles NFock= 9 Conv=0.56D-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 0.000169308 0.000812656 0.001044476 2 6 -0.000001805 -0.000215405 0.000139176 3 6 0.000063471 0.000110428 0.000178931 4 6 0.000284411 -0.000035977 -0.000251852 5 6 -0.000358269 0.000079706 0.000216438 6 7 0.000086809 -0.000041983 -0.000086558 7 6 -0.000115968 0.000013921 0.000047562 8 6 0.000123389 -0.000008121 -0.000061786 9 7 -0.000102889 0.000012843 0.000003459 10 1 0.000005982 0.000011117 0.000000729 11 1 -0.000007401 0.000002422 0.000002887 12 6 0.000003508 -0.000079659 0.000196753 13 6 0.000320719 0.000029410 0.000032373 14 6 -0.000794225 -0.000421123 0.000294741 15 6 -0.000211909 0.000449606 0.000044687 16 7 0.000168453 -0.000217430 0.000056558 17 6 -0.000111366 -0.000222958 -0.000327470 18 1 -0.000024609 -0.000004915 -0.000084222 19 1 -0.000079291 -0.000108182 -0.000109943 20 1 0.000063011 -0.000139013 0.000040702 21 1 -0.000019917 -0.000040534 -0.000034204 22 1 0.000147198 -0.000098244 -0.000019185 23 6 0.000373464 0.000005906 -0.000958643 24 1 0.000005233 0.000023049 0.000123198 25 1 -0.000044126 0.000039696 0.000082529 26 1 0.000123448 0.000091780 0.000008150 27 1 -0.000026062 0.000047551 -0.000059021 28 1 -0.000015638 -0.000009425 -0.000014814 29 1 -0.000024928 -0.000087123 -0.000505652 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044476 RMS 0.000246887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000568896 RMS 0.000090456 Search for a local minimum. Step number 16 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 12 13 14 15 16 DE= -3.54D-05 DEPred=-2.88D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.67D-02 DXNew= 2.5227D+00 1.3999D-01 Trust test= 1.23D+00 RLast= 4.67D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00899 0.01018 0.01332 0.01430 0.01661 Eigenvalues --- 0.01921 0.02133 0.02778 0.02826 0.02858 Eigenvalues --- 0.02870 0.02906 0.02918 0.03018 0.03118 Eigenvalues --- 0.03180 0.03443 0.03486 0.04047 0.04376 Eigenvalues --- 0.04685 0.04968 0.05123 0.05467 0.05756 Eigenvalues --- 0.05866 0.06296 0.07128 0.07725 0.08085 Eigenvalues --- 0.08820 0.09050 0.09271 0.09778 0.09824 Eigenvalues --- 0.12184 0.13603 0.15941 0.15997 0.16000 Eigenvalues --- 0.16011 0.18116 0.18639 0.22371 0.22902 Eigenvalues --- 0.23085 0.23430 0.24317 0.24758 0.24998 Eigenvalues --- 0.25912 0.26119 0.27167 0.30035 0.31303 Eigenvalues --- 0.31761 0.31776 0.31952 0.32007 0.32022 Eigenvalues --- 0.32101 0.32518 0.33229 0.33265 0.33285 Eigenvalues --- 0.33382 0.33640 0.34766 0.36992 0.44312 Eigenvalues --- 0.45228 0.47677 0.50622 0.52711 0.55844 Eigenvalues --- 0.56516 0.58310 0.70193 0.71517 0.75037 Eigenvalues --- 0.77230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-3.65705266D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37771 -0.48025 0.04148 0.06106 Iteration 1 RMS(Cart)= 0.00163229 RMS(Int)= 0.00000392 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87186 0.00026 0.00008 0.00003 0.00011 2.87197 R2 2.92424 0.00057 0.00161 0.00103 0.00264 2.92689 R3 2.92720 -0.00007 0.00002 -0.00073 -0.00071 2.92649 R4 2.06807 0.00019 0.00013 0.00054 0.00066 2.06873 R5 2.58758 0.00005 0.00039 -0.00017 0.00022 2.58779 R6 2.70384 0.00007 0.00031 -0.00029 0.00002 2.70385 R7 2.69171 -0.00009 0.00007 -0.00028 -0.00021 2.69149 R8 2.05322 -0.00001 -0.00014 0.00007 -0.00007 2.05315 R9 2.71081 0.00029 0.00050 0.00010 0.00060 2.71142 R10 2.57461 -0.00007 0.00012 -0.00022 -0.00010 2.57450 R11 2.57471 -0.00009 0.00018 -0.00028 -0.00011 2.57461 R12 2.69161 -0.00006 0.00022 -0.00032 -0.00010 2.69151 R13 2.49220 -0.00002 0.00020 -0.00017 0.00003 2.49223 R14 2.67783 0.00011 0.00042 -0.00014 0.00028 2.67810 R15 2.05867 0.00000 -0.00013 0.00011 -0.00002 2.05865 R16 2.49221 -0.00002 0.00018 -0.00018 0.00000 2.49221 R17 2.05867 0.00000 -0.00014 0.00012 -0.00001 2.05865 R18 2.58743 0.00011 0.00033 -0.00003 0.00030 2.58773 R19 2.05319 0.00000 -0.00015 0.00011 -0.00004 2.05314 R20 2.87031 0.00027 0.00083 0.00004 0.00086 2.87117 R21 2.92860 -0.00007 -0.00041 -0.00007 -0.00048 2.92812 R22 2.92357 0.00047 0.00125 0.00121 0.00246 2.92604 R23 2.06885 -0.00005 -0.00029 0.00009 -0.00020 2.06865 R24 2.76478 0.00028 -0.00002 0.00069 0.00067 2.76545 R25 2.07241 0.00001 -0.00011 0.00013 0.00002 2.07243 R26 2.09382 -0.00008 -0.00017 -0.00011 -0.00029 2.09353 R27 2.76599 0.00008 -0.00013 0.00005 -0.00008 2.76591 R28 1.91922 0.00009 -0.00002 0.00023 0.00020 1.91942 R29 2.09318 0.00009 0.00003 0.00024 0.00027 2.09346 R30 2.07246 -0.00001 -0.00029 0.00029 0.00000 2.07245 R31 2.07070 0.00005 -0.00023 0.00038 0.00015 2.07085 R32 2.07187 -0.00006 -0.00022 -0.00005 -0.00027 2.07161 A1 1.92816 0.00000 -0.00054 0.00111 0.00056 1.92872 A2 1.75662 0.00012 0.00069 0.00007 0.00076 1.75738 A3 1.98207 0.00015 0.00215 0.00108 0.00323 1.98530 A4 1.87871 -0.00009 -0.00050 -0.00134 -0.00183 1.87688 A5 1.91928 -0.00009 -0.00202 -0.00069 -0.00271 1.91657 A6 1.99153 -0.00008 0.00032 -0.00023 0.00010 1.99163 A7 2.28037 0.00007 0.00028 0.00016 0.00044 2.28081 A8 1.88611 -0.00003 -0.00048 0.00022 -0.00025 1.88586 A9 2.11670 -0.00004 0.00019 -0.00038 -0.00019 2.11651 A10 2.07518 0.00000 -0.00023 0.00020 -0.00003 2.07515 A11 2.14743 -0.00002 0.00007 -0.00027 -0.00020 2.14723 A12 2.06054 0.00002 0.00016 0.00007 0.00023 2.06077 A13 2.09124 0.00006 0.00013 0.00011 0.00023 2.09148 A14 2.08042 -0.00001 -0.00015 0.00008 -0.00007 2.08035 A15 2.11150 -0.00005 0.00002 -0.00019 -0.00016 2.11134 A16 2.11143 -0.00003 -0.00003 -0.00007 -0.00010 2.11133 A17 2.09190 -0.00006 0.00005 -0.00024 -0.00019 2.09171 A18 2.07984 0.00008 -0.00002 0.00031 0.00029 2.08013 A19 2.03245 0.00004 0.00000 0.00019 0.00019 2.03264 A20 2.13926 -0.00001 0.00000 -0.00007 -0.00008 2.13919 A21 2.04725 0.00000 -0.00004 0.00003 -0.00001 2.04725 A22 2.09667 0.00001 0.00004 0.00004 0.00009 2.09675 A23 2.13930 -0.00001 0.00001 -0.00012 -0.00010 2.13920 A24 2.09669 0.00001 0.00000 0.00006 0.00006 2.09675 A25 2.04719 0.00000 -0.00001 0.00006 0.00005 2.04724 A26 2.03242 0.00005 -0.00001 0.00025 0.00025 2.03267 A27 2.07523 -0.00003 -0.00011 -0.00002 -0.00013 2.07510 A28 2.05994 0.00009 0.00009 0.00037 0.00046 2.06040 A29 2.14799 -0.00005 0.00002 -0.00036 -0.00034 2.14765 A30 2.11609 0.00007 -0.00003 0.00033 0.00031 2.11640 A31 1.88471 0.00004 0.00034 0.00008 0.00043 1.88514 A32 2.28239 -0.00011 -0.00032 -0.00041 -0.00073 2.28165 A33 1.92854 0.00003 -0.00030 -0.00014 -0.00044 1.92810 A34 1.75856 -0.00004 -0.00016 -0.00027 -0.00043 1.75812 A35 1.98742 0.00000 0.00038 -0.00067 -0.00029 1.98714 A36 1.87630 -0.00005 0.00051 0.00000 0.00051 1.87680 A37 1.91387 0.00005 -0.00008 0.00130 0.00122 1.91508 A38 1.99200 0.00000 -0.00034 -0.00035 -0.00069 1.99131 A39 1.91561 0.00012 0.00006 -0.00004 0.00004 1.91565 A40 1.92322 -0.00002 -0.00129 0.00122 -0.00008 1.92315 A41 1.87839 0.00006 0.00096 -0.00013 0.00083 1.87922 A42 1.88300 -0.00004 0.00050 -0.00029 0.00021 1.88321 A43 1.98872 -0.00014 -0.00066 -0.00054 -0.00120 1.98752 A44 1.87441 0.00002 0.00036 -0.00015 0.00021 1.87462 A45 2.02078 -0.00010 -0.00068 -0.00098 -0.00163 2.01915 A46 1.93466 0.00007 0.00010 0.00036 0.00045 1.93511 A47 1.93506 0.00001 -0.00039 0.00016 -0.00023 1.93483 A48 1.91507 -0.00002 0.00062 -0.00040 0.00024 1.91531 A49 1.88036 0.00001 -0.00051 0.00024 -0.00027 1.88010 A50 1.92263 0.00011 0.00000 0.00067 0.00067 1.92330 A51 1.98699 0.00004 0.00057 -0.00069 -0.00013 1.98687 A52 1.88313 -0.00010 -0.00015 0.00016 0.00000 1.88312 A53 1.87519 -0.00005 -0.00056 0.00007 -0.00049 1.87470 A54 1.74469 -0.00003 -0.00040 0.00010 -0.00029 1.74440 A55 1.94020 -0.00005 0.00075 -0.00076 -0.00001 1.94019 A56 1.97064 0.00011 0.00100 0.00006 0.00106 1.97170 A57 1.94198 -0.00002 -0.00178 0.00057 -0.00121 1.94077 A58 1.97216 -0.00004 0.00042 -0.00040 0.00003 1.97219 A59 1.89223 0.00002 -0.00005 0.00038 0.00034 1.89257 D1 1.65155 0.00007 0.00099 0.00163 0.00262 1.65416 D2 -1.48988 0.00004 0.00100 0.00108 0.00208 -1.48780 D3 -2.65001 0.00002 0.00057 0.00056 0.00113 -2.64888 D4 0.49175 0.00000 0.00057 0.00001 0.00059 0.49234 D5 -0.51426 0.00008 0.00248 0.00087 0.00335 -0.51091 D6 2.62750 0.00005 0.00249 0.00033 0.00281 2.63031 D7 0.82810 -0.00009 -0.00016 -0.00297 -0.00314 0.82496 D8 3.00006 -0.00004 0.00061 -0.00393 -0.00332 2.99674 D9 -1.24262 -0.00003 -0.00036 -0.00333 -0.00369 -1.24631 D10 -1.07445 -0.00018 -0.00046 -0.00290 -0.00336 -1.07781 D11 1.09751 -0.00013 0.00031 -0.00385 -0.00354 1.09397 D12 3.13802 -0.00012 -0.00065 -0.00326 -0.00391 3.13411 D13 3.02956 0.00004 0.00074 -0.00128 -0.00054 3.02902 D14 -1.08166 0.00009 0.00151 -0.00223 -0.00072 -1.08239 D15 0.95885 0.00010 0.00054 -0.00164 -0.00110 0.95775 D16 -0.77385 0.00005 -0.00026 0.00022 -0.00004 -0.77389 D17 1.27824 0.00000 -0.00221 0.00062 -0.00158 1.27666 D18 -2.87387 0.00007 -0.00099 0.00060 -0.00038 -2.87426 D19 1.24508 0.00007 -0.00074 0.00100 0.00026 1.24534 D20 -2.98602 0.00002 -0.00268 0.00140 -0.00128 -2.98730 D21 -0.85494 0.00009 -0.00146 0.00138 -0.00008 -0.85503 D22 -2.90296 -0.00016 -0.00345 -0.00102 -0.00447 -2.90744 D23 -0.85087 -0.00022 -0.00539 -0.00062 -0.00601 -0.85689 D24 1.28020 -0.00015 -0.00417 -0.00064 -0.00482 1.27538 D25 3.13511 -0.00002 0.00102 -0.00015 0.00087 3.13598 D26 0.00336 -0.00003 0.00045 -0.00048 -0.00003 0.00333 D27 -0.00666 0.00001 0.00101 0.00045 0.00147 -0.00519 D28 -3.13841 0.00000 0.00044 0.00012 0.00056 -3.13785 D29 -3.13993 0.00004 -0.00086 0.00002 -0.00084 -3.14077 D30 0.00047 0.00005 -0.00044 0.00007 -0.00036 0.00011 D31 0.00181 0.00001 -0.00086 -0.00046 -0.00132 0.00049 D32 -3.14098 0.00002 -0.00043 -0.00041 -0.00084 3.14137 D33 0.00547 -0.00002 -0.00062 -0.00019 -0.00081 0.00466 D34 -3.12976 -0.00001 -0.00058 -0.00031 -0.00089 -3.13065 D35 3.13772 -0.00001 -0.00008 0.00013 0.00005 3.13777 D36 0.00248 0.00000 -0.00004 0.00001 -0.00003 0.00245 D37 -3.13429 -0.00001 0.00029 -0.00054 -0.00024 -3.13454 D38 0.00046 0.00001 0.00005 -0.00008 -0.00002 0.00044 D39 0.00083 -0.00001 0.00025 -0.00041 -0.00016 0.00067 D40 3.13559 0.00000 0.00002 0.00004 0.00006 3.13564 D41 3.13891 0.00000 -0.00024 0.00032 0.00008 3.13900 D42 0.00375 0.00001 -0.00020 0.00020 0.00000 0.00375 D43 -0.00475 0.00001 -0.00009 0.00030 0.00022 -0.00453 D44 -3.13955 -0.00001 0.00015 -0.00015 0.00000 -3.13955 D45 -0.00528 0.00001 0.00012 0.00008 0.00020 -0.00508 D46 -3.13961 0.00001 0.00040 0.00045 0.00086 -3.13875 D47 3.12960 0.00003 -0.00012 0.00053 0.00042 3.13002 D48 -0.00473 0.00002 0.00017 0.00090 0.00107 -0.00365 D49 0.00423 0.00000 -0.00011 -0.00001 -0.00013 0.00410 D50 -3.13878 0.00000 -0.00023 0.00007 -0.00016 -3.13894 D51 0.00042 0.00000 0.00017 -0.00020 -0.00003 0.00039 D52 3.14062 0.00000 0.00007 0.00001 0.00008 3.14070 D53 -3.13972 0.00000 0.00029 -0.00029 0.00000 -3.13972 D54 0.00048 0.00000 0.00020 -0.00008 0.00012 0.00060 D55 -0.00442 0.00000 0.00000 0.00009 0.00009 -0.00432 D56 3.13853 0.00000 0.00009 -0.00011 -0.00002 3.13852 D57 0.00425 -0.00002 0.00026 0.00018 0.00044 0.00469 D58 -3.13584 -0.00003 -0.00028 0.00011 -0.00016 -3.13600 D59 3.13819 -0.00002 -0.00004 -0.00021 -0.00025 3.13795 D60 -0.00190 -0.00003 -0.00058 -0.00027 -0.00085 -0.00275 D61 1.48663 -0.00002 0.00081 0.00008 0.00089 1.48752 D62 -0.49336 0.00004 0.00043 0.00026 0.00069 -0.49267 D63 -2.63362 0.00007 0.00075 0.00120 0.00195 -2.63167 D64 -1.65631 -0.00001 0.00129 0.00013 0.00143 -1.65488 D65 2.64689 0.00006 0.00091 0.00032 0.00123 2.64812 D66 0.50662 0.00008 0.00123 0.00125 0.00249 0.50911 D67 -0.82682 0.00004 0.00053 -0.00018 0.00035 -0.82647 D68 1.24445 0.00005 0.00040 0.00018 0.00059 1.24503 D69 -2.99997 0.00009 0.00068 0.00059 0.00127 -2.99870 D70 1.07694 -0.00002 0.00046 -0.00056 -0.00010 1.07684 D71 -3.13498 -0.00001 0.00033 -0.00019 0.00014 -3.13484 D72 -1.09621 0.00004 0.00061 0.00021 0.00082 -1.09539 D73 -3.03151 -0.00002 0.00032 -0.00017 0.00015 -3.03136 D74 -0.96025 -0.00001 0.00019 0.00019 0.00038 -0.95986 D75 1.07852 0.00003 0.00047 0.00060 0.00107 1.07959 D76 0.77495 -0.00007 -0.00040 -0.00022 -0.00062 0.77433 D77 -1.27582 0.00000 -0.00034 0.00037 0.00003 -1.27578 D78 2.87387 0.00003 0.00073 -0.00026 0.00047 2.87435 D79 -1.24438 -0.00006 -0.00018 0.00006 -0.00012 -1.24451 D80 2.98804 0.00001 -0.00011 0.00065 0.00053 2.98856 D81 0.85454 0.00003 0.00096 0.00001 0.00097 0.85551 D82 2.91202 -0.00010 -0.00022 -0.00137 -0.00159 2.91043 D83 0.86125 -0.00002 -0.00015 -0.00079 -0.00094 0.86031 D84 -1.27225 0.00000 0.00092 -0.00142 -0.00050 -1.27275 D85 -0.87491 -0.00005 -0.00027 -0.00122 -0.00149 -0.87641 D86 -3.09838 -0.00004 0.00074 -0.00094 -0.00019 -3.09858 D87 -2.97083 -0.00007 0.00095 -0.00250 -0.00155 -2.97238 D88 1.08888 -0.00006 0.00196 -0.00221 -0.00025 1.08863 D89 1.23281 0.00002 0.00056 -0.00178 -0.00121 1.23160 D90 -0.99066 0.00003 0.00158 -0.00149 0.00009 -0.99057 D91 0.87365 0.00002 0.00042 0.00282 0.00325 0.87690 D92 -1.23504 -0.00002 0.00024 0.00327 0.00351 -1.23153 D93 2.96861 0.00008 0.00070 0.00350 0.00420 2.97281 D94 3.09692 0.00003 -0.00035 0.00264 0.00229 3.09922 D95 0.98823 0.00000 -0.00053 0.00308 0.00255 0.99078 D96 -1.09131 0.00010 -0.00007 0.00332 0.00325 -1.08806 Item Value Threshold Converged? Maximum Force 0.000569 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.009328 0.001800 NO RMS Displacement 0.001632 0.001200 NO Predicted change in Energy=-5.488846D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223384 0.106856 -0.026275 2 6 0 -0.043423 0.034582 1.481081 3 6 0 1.089185 -0.096342 2.239578 4 6 0 0.967309 -0.130907 3.658210 5 6 0 -0.328948 -0.034756 4.265811 6 7 0 -0.471627 -0.057141 5.620560 7 6 0 0.636146 -0.176035 6.326261 8 6 0 1.916411 -0.271605 5.726077 9 7 0 2.091299 -0.248028 4.419116 10 1 0 2.805970 -0.367853 6.347525 11 1 0 0.537602 -0.197958 7.410962 12 6 0 -1.487543 0.094238 3.447515 13 6 0 -1.336093 0.129901 2.087014 14 6 0 -2.365932 0.264685 0.978089 15 6 0 -2.776271 -1.131882 0.446909 16 7 0 -1.580243 -1.937829 0.198822 17 6 0 -0.537638 -1.295798 -0.603089 18 1 0 -0.807775 -1.168908 -1.669939 19 1 0 0.356106 -1.930178 -0.564061 20 1 0 -1.828058 -2.843530 -0.188437 21 1 0 -3.387132 -1.655707 1.192004 22 1 0 -3.407536 -0.978227 -0.450434 23 6 0 -1.518196 0.951120 -0.120849 24 1 0 -1.324779 2.001152 0.125937 25 1 0 -1.985476 0.908231 -1.111589 26 1 0 -3.259267 0.826299 1.269415 27 1 0 -2.454103 0.167480 3.938255 28 1 0 2.084590 -0.167678 1.810018 29 1 0 0.632976 0.540976 -0.552216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519780 0.000000 3 C 2.626445 1.369402 0.000000 4 C 3.879395 2.406004 1.424278 0.000000 5 C 4.295719 2.800188 2.473968 1.434819 0.000000 6 N 5.654667 4.162577 3.724072 2.434500 1.362425 7 C 6.416660 4.897136 4.112490 2.688903 2.279654 8 C 6.149106 4.685583 3.587576 2.279619 2.688887 9 N 5.024460 3.642658 2.403670 1.362369 2.434458 10 H 7.073023 5.653607 4.460527 3.266379 3.777856 11 H 7.482279 5.962814 5.201710 3.777869 3.266423 12 C 3.696684 2.440472 2.852186 2.474143 1.424286 13 C 2.388439 1.430816 2.440581 2.800417 2.405952 14 C 2.371533 2.387466 3.695880 4.295351 3.879186 15 C 2.876736 3.146205 4.384947 5.032773 4.666593 16 N 2.464238 2.810055 3.831658 4.660724 4.661311 17 C 1.548841 2.521493 3.487980 4.666960 5.033882 18 H 2.161184 3.458547 4.475843 5.711177 6.062071 19 H 2.185070 2.864003 3.429395 4.630175 5.233506 20 H 3.362448 3.775678 4.685361 5.474404 5.475114 21 H 3.821012 3.757796 4.854528 5.231476 4.629067 22 H 3.390596 4.009213 5.313605 6.061203 5.710588 23 C 1.548633 2.362451 3.669772 4.650786 4.650704 24 H 2.196496 2.710292 3.833299 4.719778 4.719657 25 H 2.219252 3.355111 4.657578 5.705238 5.705239 26 H 3.378312 3.318624 4.549892 4.948387 4.278618 27 H 4.549427 3.444814 3.938274 3.445798 2.159740 28 H 2.962108 2.162764 1.086481 2.159973 3.445831 29 H 1.094727 2.201874 2.899726 4.276785 4.946731 6 7 8 9 10 6 N 0.000000 7 C 1.318830 0.000000 8 C 2.399969 1.417191 0.000000 9 N 2.836987 2.399970 1.318821 0.000000 10 H 3.371596 2.178389 1.089392 2.060066 0.000000 11 H 2.060076 1.089389 2.178388 3.371591 2.511026 12 C 2.403565 3.587518 4.112492 3.724147 5.201715 13 C 3.642558 4.685567 4.897220 4.162757 5.962918 14 C 5.024390 6.148955 6.416343 5.654242 7.481946 15 C 5.764817 6.864767 7.115544 6.344515 8.158580 16 N 5.844763 6.749948 6.749329 5.843503 7.714287 17 C 6.346057 7.116708 6.865106 5.764693 7.768644 18 H 7.382438 8.185958 7.932679 6.806559 8.830660 19 H 6.514825 7.115615 6.689638 5.538283 7.497514 20 H 6.583944 7.458494 7.457703 6.582366 8.385821 21 H 5.537841 6.688557 7.113446 6.512221 8.160421 22 H 6.806242 7.932117 8.184927 7.381254 9.229976 23 C 5.922472 6.890349 6.890438 5.922643 7.891639 24 H 5.929192 6.857798 6.858011 5.929569 7.834758 25 H 6.967461 7.960538 7.960554 6.967477 8.956826 26 H 5.242506 6.461472 6.917722 6.301060 8.000019 27 H 2.609754 3.920487 4.742415 4.589615 5.810295 28 H 4.589846 4.742838 3.921046 2.610343 4.598850 29 H 6.299289 6.915747 6.459447 5.240551 7.290699 11 12 13 14 15 11 H 0.000000 12 C 4.460438 0.000000 13 C 5.653551 1.369369 0.000000 14 C 7.072935 2.626534 1.519359 0.000000 15 C 7.768656 3.488241 2.521142 1.549494 0.000000 16 N 7.715399 3.833001 2.810763 2.464880 1.463414 17 C 8.160050 4.386561 3.147508 2.877132 2.478072 18 H 9.231226 5.314692 4.010077 3.390441 2.890915 19 H 8.162997 4.856958 3.759742 3.821667 3.386905 20 H 8.387268 4.686852 3.776374 3.363197 2.057307 21 H 7.496933 3.429005 2.862901 2.185524 1.096682 22 H 8.830317 4.475552 3.457958 2.161122 1.107849 23 C 7.891443 3.669933 2.362673 1.548391 2.498800 24 H 7.834293 3.833496 2.710633 2.196697 3.467817 25 H 8.956755 4.657891 3.355378 2.219382 2.686324 26 H 7.292731 2.901558 2.202734 1.094682 2.178136 27 H 4.598211 1.086476 2.162973 2.963074 3.739202 28 H 5.810737 3.938290 3.444757 4.548207 5.139623 29 H 7.997958 4.549068 3.318396 3.378109 3.926789 16 17 18 19 20 16 N 0.000000 17 C 1.463656 0.000000 18 H 2.163380 1.107810 0.000000 19 H 2.081224 1.096695 1.776828 0.000000 20 H 1.015715 2.057327 2.457679 2.397056 0.000000 21 H 2.081070 3.386962 3.883397 4.143782 2.397343 22 H 2.163648 2.891448 2.877900 3.883828 2.458200 23 C 2.907244 2.498537 2.720091 3.465735 3.807880 24 H 3.947929 3.467123 3.679910 4.330915 4.880887 25 H 3.159343 2.685619 2.452190 3.720129 3.866873 26 H 3.406713 3.926427 4.316302 4.902114 4.200159 27 H 4.379420 5.141773 5.995679 5.706864 5.146621 28 H 4.377258 3.737890 4.634473 3.424955 5.144203 29 H 3.406885 2.178684 2.499754 2.486644 4.200465 21 22 23 24 25 21 H 0.000000 22 H 1.776795 0.000000 23 C 3.465841 2.720407 0.000000 24 H 4.331561 3.680595 1.095846 0.000000 25 H 3.720882 2.453183 1.096246 1.778332 0.000000 26 H 2.486503 2.497235 2.231534 2.535757 2.701562 27 H 3.425850 4.634898 4.238673 4.378527 5.125354 28 H 5.704026 5.994171 4.237927 4.377642 5.124335 29 H 4.901937 4.317879 2.232003 2.534721 2.702604 26 27 28 29 26 H 0.000000 27 H 2.864444 0.000000 28 H 5.462330 5.024088 0.000000 29 H 4.306890 5.462041 2.861734 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 2.073403 -1.185289 0.598512 2 6 0 0.642655 -0.714684 0.395480 3 6 0 -0.516196 -1.425723 0.231936 4 6 0 -1.740543 -0.717432 0.065003 5 6 0 -1.740812 0.717387 0.064859 6 7 0 -2.899516 1.418248 -0.084808 7 6 0 -4.000987 0.708108 -0.232368 8 6 0 -4.000608 -0.709083 -0.232821 9 7 0 -2.898831 -1.418739 -0.085291 10 1 0 -4.934415 -1.256210 -0.357053 11 1 0 -4.935155 1.254816 -0.355691 12 6 0 -0.516814 1.426462 0.231091 13 6 0 0.642414 0.716132 0.394772 14 6 0 2.072965 1.186244 0.597178 15 6 0 2.823078 1.238435 -0.757643 16 7 0 2.590845 -0.001275 -1.499781 17 6 0 2.824002 -1.239636 -0.755207 18 1 0 3.892453 -1.438639 -0.540606 19 1 0 2.450375 -2.073185 -1.362116 20 1 0 3.108050 -0.002067 -2.373952 21 1 0 2.448484 2.070595 -1.365837 22 1 0 3.891246 1.439260 -0.543125 23 6 0 2.654116 0.001198 1.406774 24 1 0 2.276881 0.001363 2.435643 25 1 0 3.749881 0.001139 1.439281 26 1 0 2.153620 2.154376 1.101700 27 1 0 -0.551087 2.512396 0.229104 28 1 0 -0.549534 -2.511692 0.231175 29 1 0 2.151671 -2.152512 1.105247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4211842 0.3568015 0.3235819 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 1059.7552038333 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= 3.25D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-13362/385243/Gau-17905.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000666 -0.000030 -0.000028 Ang= -0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -667.458255721 A.U. after 9 cycles NFock= 9 Conv=0.31D-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 0.000105272 0.000176799 0.000320672 2 6 0.000038949 -0.000127177 0.000008388 3 6 -0.000043052 0.000039470 0.000048498 4 6 0.000127584 -0.000000491 -0.000098005 5 6 -0.000169876 0.000032890 0.000100315 6 7 0.000070423 -0.000017331 -0.000043387 7 6 -0.000035052 0.000013089 -0.000041695 8 6 -0.000005581 -0.000005371 -0.000042924 9 7 -0.000038739 0.000019986 0.000029707 10 1 0.000007672 0.000012659 0.000002812 11 1 -0.000003613 -0.000003609 0.000008755 12 6 0.000074505 -0.000014615 0.000039199 13 6 0.000120782 0.000029946 -0.000028046 14 6 -0.000172958 -0.000185835 0.000068230 15 6 -0.000163462 0.000217925 -0.000022642 16 7 0.000126829 -0.000018091 0.000078098 17 6 0.000039984 -0.000066019 -0.000103620 18 1 0.000001881 0.000047347 0.000005913 19 1 -0.000051437 -0.000056842 -0.000036633 20 1 0.000009055 -0.000044311 0.000069934 21 1 -0.000008192 -0.000047923 -0.000046706 22 1 0.000048923 -0.000019043 -0.000028426 23 6 0.000051012 0.000001237 -0.000236660 24 1 -0.000017157 0.000003632 0.000057687 25 1 -0.000025939 -0.000005213 0.000020335 26 1 0.000035047 0.000037285 0.000005616 27 1 -0.000024406 0.000019996 -0.000027363 28 1 0.000008472 -0.000015823 -0.000001766 29 1 -0.000106925 -0.000024567 -0.000106285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320672 RMS 0.000081116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120856 RMS 0.000028214 Search for a local minimum. Step number 17 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 12 13 14 15 16 17 DE= -7.99D-06 DEPred=-5.49D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 2.5227D+00 5.5950D-02 Trust test= 1.46D+00 RLast= 1.87D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00820 0.00977 0.01367 0.01442 0.01690 Eigenvalues --- 0.01916 0.02135 0.02763 0.02813 0.02850 Eigenvalues --- 0.02862 0.02908 0.02919 0.03018 0.03118 Eigenvalues --- 0.03165 0.03182 0.03445 0.03895 0.04335 Eigenvalues --- 0.04547 0.05037 0.05213 0.05453 0.05752 Eigenvalues --- 0.05867 0.06257 0.07082 0.07559 0.07911 Eigenvalues --- 0.08813 0.08997 0.09275 0.09601 0.09967 Eigenvalues --- 0.12140 0.13566 0.15895 0.15979 0.16000 Eigenvalues --- 0.16008 0.17849 0.18664 0.22369 0.22633 Eigenvalues --- 0.23132 0.23467 0.24229 0.24760 0.25003 Eigenvalues --- 0.25782 0.26073 0.26893 0.30315 0.31325 Eigenvalues --- 0.31711 0.31850 0.31959 0.32005 0.32029 Eigenvalues --- 0.32070 0.32702 0.33244 0.33266 0.33288 Eigenvalues --- 0.33500 0.34012 0.34485 0.36833 0.44311 Eigenvalues --- 0.45310 0.47924 0.50631 0.52638 0.55624 Eigenvalues --- 0.56549 0.59139 0.70198 0.71503 0.75243 Eigenvalues --- 0.77230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.55866044D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34493 -0.20398 -0.36353 0.23235 -0.00978 Iteration 1 RMS(Cart)= 0.00119318 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87197 -0.00001 -0.00014 -0.00020 -0.00034 2.87163 R2 2.92689 0.00008 0.00067 0.00015 0.00082 2.92771 R3 2.92649 0.00001 -0.00047 0.00044 -0.00003 2.92646 R4 2.06873 -0.00004 -0.00028 0.00014 -0.00013 2.06860 R5 2.58779 -0.00003 -0.00004 0.00001 -0.00003 2.58776 R6 2.70385 -0.00001 0.00004 -0.00005 -0.00002 2.70383 R7 2.69149 -0.00006 -0.00016 -0.00001 -0.00018 2.69132 R8 2.05315 0.00001 0.00001 0.00000 0.00001 2.05316 R9 2.71142 0.00010 0.00027 0.00008 0.00035 2.71177 R10 2.57450 -0.00004 -0.00006 -0.00001 -0.00007 2.57444 R11 2.57461 -0.00007 -0.00006 -0.00007 -0.00013 2.57448 R12 2.69151 -0.00006 -0.00012 -0.00003 -0.00015 2.69136 R13 2.49223 -0.00005 -0.00006 -0.00002 -0.00008 2.49215 R14 2.67810 0.00000 0.00008 -0.00005 0.00003 2.67814 R15 2.05865 0.00001 0.00005 -0.00003 0.00002 2.05867 R16 2.49221 -0.00004 -0.00004 -0.00004 -0.00007 2.49214 R17 2.05865 0.00001 0.00005 -0.00003 0.00001 2.05867 R18 2.58773 -0.00001 0.00009 -0.00006 0.00003 2.58776 R19 2.05314 0.00001 0.00005 -0.00004 0.00001 2.05316 R20 2.87117 0.00006 0.00047 0.00000 0.00048 2.87165 R21 2.92812 -0.00008 -0.00047 -0.00004 -0.00051 2.92761 R22 2.92604 0.00005 0.00093 -0.00029 0.00064 2.92667 R23 2.06865 -0.00001 -0.00009 0.00002 -0.00007 2.06858 R24 2.76545 0.00012 0.00014 0.00027 0.00041 2.76587 R25 2.07243 -0.00001 0.00012 -0.00018 -0.00005 2.07237 R26 2.09353 -0.00001 -0.00021 0.00013 -0.00008 2.09345 R27 2.76591 0.00003 0.00008 -0.00007 0.00001 2.76592 R28 1.91942 0.00001 0.00007 -0.00002 0.00005 1.91948 R29 2.09346 0.00000 0.00019 -0.00016 0.00003 2.09349 R30 2.07245 -0.00001 -0.00003 -0.00004 -0.00007 2.07238 R31 2.07085 0.00002 0.00020 -0.00015 0.00005 2.07090 R32 2.07161 -0.00001 -0.00006 -0.00004 -0.00010 2.07151 A1 1.92872 0.00000 -0.00019 -0.00005 -0.00024 1.92848 A2 1.75738 0.00004 0.00026 0.00012 0.00038 1.75776 A3 1.98530 0.00004 0.00108 0.00049 0.00157 1.98687 A4 1.87688 -0.00002 -0.00054 0.00014 -0.00040 1.87648 A5 1.91657 -0.00002 -0.00038 -0.00032 -0.00070 1.91587 A6 1.99163 -0.00004 -0.00028 -0.00035 -0.00062 1.99101 A7 2.28081 0.00002 0.00028 0.00007 0.00035 2.28116 A8 1.88586 -0.00002 -0.00019 -0.00014 -0.00032 1.88554 A9 2.11651 0.00000 -0.00010 0.00007 -0.00003 2.11648 A10 2.07515 0.00000 -0.00002 0.00002 0.00001 2.07515 A11 2.14723 0.00000 -0.00005 0.00004 -0.00001 2.14722 A12 2.06077 0.00000 0.00007 -0.00006 0.00000 2.06078 A13 2.09148 0.00001 0.00016 -0.00008 0.00007 2.09155 A14 2.08035 0.00001 -0.00003 0.00004 0.00000 2.08036 A15 2.11134 -0.00002 -0.00012 0.00005 -0.00008 2.11126 A16 2.11133 -0.00001 -0.00003 -0.00005 -0.00008 2.11125 A17 2.09171 -0.00003 -0.00014 -0.00001 -0.00014 2.09157 A18 2.08013 0.00004 0.00017 0.00005 0.00022 2.08035 A19 2.03264 0.00001 0.00010 -0.00001 0.00009 2.03273 A20 2.13919 0.00001 -0.00005 0.00005 0.00000 2.13919 A21 2.04725 -0.00001 -0.00001 -0.00001 -0.00002 2.04723 A22 2.09675 0.00000 0.00006 -0.00005 0.00001 2.09677 A23 2.13920 0.00000 -0.00003 0.00000 -0.00003 2.13917 A24 2.09675 0.00000 0.00001 0.00001 0.00002 2.09677 A25 2.04724 0.00000 0.00002 -0.00001 0.00001 2.04724 A26 2.03267 0.00000 0.00013 -0.00005 0.00008 2.03275 A27 2.07510 0.00000 -0.00005 0.00010 0.00005 2.07515 A28 2.06040 0.00004 0.00029 0.00005 0.00034 2.06074 A29 2.14765 -0.00004 -0.00023 -0.00015 -0.00039 2.14727 A30 2.11640 0.00001 0.00015 -0.00010 0.00005 2.11644 A31 1.88514 0.00003 0.00037 0.00009 0.00046 1.88560 A32 2.28165 -0.00005 -0.00052 0.00001 -0.00051 2.28115 A33 1.92810 0.00002 0.00008 0.00030 0.00038 1.92848 A34 1.75812 -0.00003 -0.00060 0.00015 -0.00045 1.75768 A35 1.98714 0.00001 0.00002 -0.00016 -0.00014 1.98700 A36 1.87680 0.00000 0.00004 -0.00040 -0.00036 1.87645 A37 1.91508 0.00001 0.00060 0.00029 0.00088 1.91597 A38 1.99131 -0.00001 -0.00022 -0.00021 -0.00044 1.99087 A39 1.91565 0.00000 -0.00052 -0.00028 -0.00079 1.91486 A40 1.92315 0.00003 0.00017 0.00050 0.00067 1.92381 A41 1.87922 0.00003 0.00080 -0.00020 0.00060 1.87982 A42 1.88321 -0.00004 0.00028 -0.00042 -0.00015 1.88306 A43 1.98752 -0.00002 -0.00103 0.00060 -0.00043 1.98709 A44 1.87462 0.00000 0.00033 -0.00016 0.00017 1.87479 A45 2.01915 -0.00003 -0.00090 -0.00035 -0.00125 2.01790 A46 1.93511 -0.00002 0.00011 0.00001 0.00011 1.93523 A47 1.93483 0.00002 -0.00023 0.00042 0.00019 1.93501 A48 1.91531 -0.00002 -0.00023 -0.00027 -0.00050 1.91481 A49 1.88010 -0.00002 -0.00018 -0.00028 -0.00046 1.87964 A50 1.92330 0.00006 0.00057 0.00042 0.00099 1.92429 A51 1.98687 0.00003 0.00017 -0.00008 0.00009 1.98695 A52 1.88312 -0.00003 -0.00001 -0.00005 -0.00006 1.88307 A53 1.87470 -0.00001 -0.00028 0.00029 0.00001 1.87471 A54 1.74440 0.00000 0.00015 -0.00019 -0.00004 1.74436 A55 1.94019 -0.00001 -0.00041 0.00046 0.00004 1.94023 A56 1.97170 0.00004 0.00095 -0.00035 0.00059 1.97230 A57 1.94077 -0.00002 -0.00088 -0.00003 -0.00091 1.93985 A58 1.97219 -0.00002 -0.00031 0.00018 -0.00013 1.97207 A59 1.89257 0.00001 0.00043 -0.00006 0.00038 1.89294 D1 1.65416 0.00001 0.00129 -0.00008 0.00121 1.65538 D2 -1.48780 -0.00002 0.00055 0.00000 0.00055 -1.48725 D3 -2.64888 0.00001 0.00074 0.00012 0.00086 -2.64803 D4 0.49234 -0.00002 0.00000 0.00020 0.00020 0.49253 D5 -0.51091 0.00001 0.00114 0.00001 0.00115 -0.50975 D6 2.63031 -0.00002 0.00040 0.00009 0.00049 2.63080 D7 0.82496 0.00000 -0.00135 0.00021 -0.00114 0.82382 D8 2.99674 0.00000 -0.00141 -0.00024 -0.00165 2.99509 D9 -1.24631 0.00001 -0.00154 0.00018 -0.00136 -1.24768 D10 -1.07781 -0.00004 -0.00129 0.00003 -0.00127 -1.07907 D11 1.09397 -0.00003 -0.00136 -0.00042 -0.00178 1.09220 D12 3.13411 -0.00002 -0.00148 -0.00001 -0.00149 3.13261 D13 3.02902 0.00003 -0.00038 0.00058 0.00020 3.02922 D14 -1.08239 0.00003 -0.00044 0.00013 -0.00031 -1.08269 D15 0.95775 0.00004 -0.00057 0.00054 -0.00002 0.95773 D16 -0.77389 0.00001 -0.00013 -0.00005 -0.00019 -0.77408 D17 1.27666 -0.00002 -0.00122 -0.00001 -0.00123 1.27542 D18 -2.87426 0.00002 -0.00028 0.00000 -0.00028 -2.87454 D19 1.24534 0.00002 -0.00043 -0.00001 -0.00043 1.24491 D20 -2.98730 -0.00001 -0.00152 0.00004 -0.00148 -2.98878 D21 -0.85503 0.00003 -0.00058 0.00005 -0.00053 -0.85555 D22 -2.90744 -0.00004 -0.00148 -0.00054 -0.00202 -2.90945 D23 -0.85689 -0.00007 -0.00257 -0.00050 -0.00307 -0.85995 D24 1.27538 -0.00003 -0.00163 -0.00049 -0.00211 1.27327 D25 3.13598 -0.00002 -0.00006 -0.00006 -0.00013 3.13586 D26 0.00333 -0.00003 -0.00060 -0.00005 -0.00065 0.00268 D27 -0.00519 0.00000 0.00076 -0.00015 0.00061 -0.00458 D28 -3.13785 0.00000 0.00022 -0.00014 0.00009 -3.13777 D29 -3.14077 0.00002 -0.00006 0.00006 0.00000 -3.14077 D30 0.00011 0.00002 0.00018 -0.00031 -0.00013 -0.00002 D31 0.00049 0.00000 -0.00072 0.00013 -0.00059 -0.00009 D32 3.14137 0.00000 -0.00047 -0.00024 -0.00071 3.14066 D33 0.00466 0.00000 -0.00033 0.00015 -0.00018 0.00448 D34 -3.13065 0.00000 -0.00048 0.00017 -0.00031 -3.13096 D35 3.13777 0.00000 0.00018 0.00014 0.00032 3.13808 D36 0.00245 0.00000 0.00003 0.00016 0.00019 0.00264 D37 -3.13454 -0.00001 -0.00039 -0.00015 -0.00054 -3.13508 D38 0.00044 0.00000 -0.00015 -0.00013 -0.00028 0.00016 D39 0.00067 -0.00001 -0.00024 -0.00017 -0.00041 0.00026 D40 3.13564 0.00000 0.00000 -0.00015 -0.00015 3.13549 D41 3.13900 0.00001 0.00033 0.00011 0.00044 3.13944 D42 0.00375 0.00001 0.00018 0.00013 0.00031 0.00407 D43 -0.00453 0.00000 0.00013 0.00005 0.00018 -0.00435 D44 -3.13955 0.00000 -0.00010 0.00003 -0.00007 -3.13962 D45 -0.00508 0.00001 0.00020 0.00011 0.00031 -0.00476 D46 -3.13875 0.00001 0.00052 0.00013 0.00065 -3.13810 D47 3.13002 0.00001 0.00044 0.00013 0.00057 3.13058 D48 -0.00365 0.00001 0.00075 0.00015 0.00090 -0.00275 D49 0.00410 0.00000 0.00001 0.00010 0.00010 0.00421 D50 -3.13894 0.00000 0.00001 0.00014 0.00015 -3.13879 D51 0.00039 0.00000 -0.00006 -0.00014 -0.00019 0.00019 D52 3.14070 -0.00001 -0.00001 -0.00022 -0.00023 3.14047 D53 -3.13972 -0.00001 -0.00006 -0.00018 -0.00024 -3.13995 D54 0.00060 -0.00001 -0.00001 -0.00027 -0.00028 0.00032 D55 -0.00432 0.00000 -0.00004 0.00001 -0.00003 -0.00435 D56 3.13852 0.00000 -0.00009 0.00009 0.00001 3.13852 D57 0.00469 0.00000 0.00022 -0.00011 0.00011 0.00480 D58 -3.13600 -0.00001 -0.00010 0.00036 0.00026 -3.13574 D59 3.13795 0.00000 -0.00012 -0.00013 -0.00024 3.13770 D60 -0.00275 0.00000 -0.00043 0.00034 -0.00009 -0.00283 D61 1.48752 -0.00001 -0.00017 -0.00011 -0.00027 1.48725 D62 -0.49267 0.00000 0.00005 0.00016 0.00021 -0.49246 D63 -2.63167 0.00003 0.00070 0.00040 0.00109 -2.63058 D64 -1.65488 -0.00001 0.00011 -0.00053 -0.00041 -1.65529 D65 2.64812 0.00000 0.00034 -0.00026 0.00007 2.64819 D66 0.50911 0.00003 0.00098 -0.00003 0.00095 0.51006 D67 -0.82647 0.00005 0.00153 0.00120 0.00273 -0.82374 D68 1.24503 0.00002 0.00166 0.00081 0.00247 1.24750 D69 -2.99870 0.00005 0.00261 0.00077 0.00337 -2.99533 D70 1.07684 0.00002 0.00089 0.00131 0.00221 1.07905 D71 -3.13484 -0.00001 0.00102 0.00092 0.00194 -3.13290 D72 -1.09539 0.00003 0.00196 0.00089 0.00285 -1.09254 D73 -3.03136 0.00001 0.00101 0.00097 0.00199 -3.02937 D74 -0.95986 -0.00002 0.00114 0.00058 0.00172 -0.95814 D75 1.07959 0.00002 0.00209 0.00055 0.00263 1.08222 D76 0.77433 -0.00003 -0.00011 -0.00019 -0.00030 0.77404 D77 -1.27578 -0.00001 0.00064 -0.00059 0.00004 -1.27574 D78 2.87435 0.00001 0.00095 -0.00063 0.00032 2.87467 D79 -1.24451 -0.00004 0.00005 -0.00044 -0.00039 -1.24490 D80 2.98856 -0.00001 0.00080 -0.00085 -0.00005 2.98851 D81 0.85551 0.00000 0.00112 -0.00089 0.00023 0.85574 D82 2.91043 -0.00004 -0.00059 -0.00039 -0.00097 2.90945 D83 0.86031 -0.00001 0.00016 -0.00079 -0.00063 0.85968 D84 -1.27275 0.00000 0.00048 -0.00083 -0.00035 -1.27310 D85 -0.87641 -0.00004 -0.00237 -0.00137 -0.00374 -0.88014 D86 -3.09858 -0.00003 -0.00137 -0.00167 -0.00304 -3.10162 D87 -2.97238 -0.00005 -0.00244 -0.00155 -0.00399 -2.97637 D88 1.08863 -0.00004 -0.00145 -0.00185 -0.00330 1.08534 D89 1.23160 -0.00001 -0.00241 -0.00143 -0.00384 1.22776 D90 -0.99057 0.00000 -0.00142 -0.00173 -0.00314 -0.99371 D91 0.87690 0.00003 0.00256 0.00064 0.00320 0.88011 D92 -1.23153 0.00005 0.00286 0.00125 0.00410 -1.22743 D93 2.97281 0.00007 0.00311 0.00097 0.00407 2.97689 D94 3.09922 0.00000 0.00174 0.00073 0.00247 3.10169 D95 0.99078 0.00003 0.00203 0.00134 0.00337 0.99415 D96 -1.08806 0.00004 0.00228 0.00106 0.00335 -1.08472 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.008125 0.001800 NO RMS Displacement 0.001194 0.001200 YES Predicted change in Energy=-1.541894D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223207 0.106902 -0.026103 2 6 0 -0.042935 0.034523 1.481030 3 6 0 1.089635 -0.095612 2.239689 4 6 0 0.967580 -0.130313 3.658209 5 6 0 -0.328943 -0.034885 4.265799 6 7 0 -0.471647 -0.058059 5.620461 7 6 0 0.636061 -0.176773 6.326217 8 6 0 1.916477 -0.271273 5.726146 9 7 0 2.091478 -0.247014 4.419252 10 1 0 2.806038 -0.367196 6.347654 11 1 0 0.537358 -0.199454 7.410898 12 6 0 -1.487335 0.093865 3.447316 13 6 0 -1.335675 0.129629 2.086826 14 6 0 -2.366075 0.264577 0.978095 15 6 0 -2.776461 -1.131400 0.446190 16 7 0 -1.579784 -1.937668 0.200998 17 6 0 -0.538233 -1.296147 -0.602702 18 1 0 -0.810228 -1.168678 -1.669028 19 1 0 0.355064 -1.931201 -0.565519 20 1 0 -1.826888 -2.844501 -0.184137 21 1 0 -3.389191 -1.655314 1.189643 22 1 0 -3.405159 -0.977892 -0.452925 23 6 0 -1.517962 0.951195 -0.120914 24 1 0 -1.324810 2.001048 0.126959 25 1 0 -1.985449 0.908813 -1.111522 26 1 0 -3.258802 0.826971 1.269642 27 1 0 -2.454157 0.167201 3.937544 28 1 0 2.085117 -0.166692 1.810253 29 1 0 0.632304 0.540508 -0.553699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519600 0.000000 3 C 2.626476 1.369384 0.000000 4 C 3.879226 2.405914 1.424185 0.000000 5 C 4.295545 2.800278 2.474101 1.435007 0.000000 6 N 5.654433 4.162602 3.724061 2.434548 1.362354 7 C 6.416445 4.897092 4.112424 2.688927 2.279624 8 C 6.148953 4.685490 3.587466 2.279614 2.688941 9 N 5.024361 3.642544 2.403562 1.362333 2.434540 10 H 7.072896 5.653499 4.460401 3.266367 3.777917 11 H 7.482065 5.962787 5.201654 3.777902 3.266376 12 C 3.696326 2.440511 2.852199 2.474134 1.424207 13 C 2.388005 1.430807 2.440538 2.800321 2.405930 14 C 2.371741 2.388063 3.696388 4.295602 3.879250 15 C 2.876727 3.146814 4.385909 5.033596 4.667131 16 N 2.464171 2.808901 3.830826 4.659174 4.659162 17 C 1.549275 2.521496 3.488613 4.667119 5.033576 18 H 2.161227 3.458222 4.476496 5.711240 6.061295 19 H 2.186145 2.865456 3.431934 4.632305 5.235028 20 H 3.362669 3.774129 4.683741 5.471699 5.471720 21 H 3.821897 3.760038 4.857484 5.234587 4.631808 22 H 3.388772 4.008705 5.313357 6.061407 5.711281 23 C 1.548615 2.362671 3.669851 4.650736 4.650739 24 H 2.196530 2.709969 3.832643 4.718843 4.718768 25 H 2.219616 3.355454 4.657857 5.705305 5.705275 26 H 3.378208 3.318804 4.549841 4.948126 4.278297 27 H 4.548765 3.444714 3.938305 3.445986 2.159890 28 H 2.962333 2.162749 1.086486 2.159897 3.445979 29 H 1.094657 2.202746 2.901174 4.278151 4.947993 6 7 8 9 10 6 N 0.000000 7 C 1.318787 0.000000 8 C 2.399950 1.417209 0.000000 9 N 2.836937 2.399935 1.318782 0.000000 10 H 3.371586 2.178422 1.089400 2.060042 0.000000 11 H 2.060036 1.089399 2.178420 3.371572 2.511082 12 C 2.403594 3.587496 4.112461 3.724079 5.201691 13 C 3.642574 4.685516 4.897128 4.162625 5.962824 14 C 5.024392 6.148984 6.416492 5.654473 7.482115 15 C 5.765181 6.865226 7.116279 6.345407 8.159386 16 N 5.842215 6.747519 6.747441 5.842100 7.712534 17 C 6.345475 7.116310 6.865150 5.765074 7.768818 18 H 7.381379 8.185326 7.932771 6.807093 8.831022 19 H 6.516015 7.117092 6.691668 5.540718 7.499689 20 H 6.579840 7.454368 7.454242 6.579644 8.382442 21 H 5.540346 6.691272 7.116568 6.515475 8.163650 22 H 6.807173 7.932844 8.185355 7.381416 9.230373 23 C 5.922563 6.890400 6.890421 5.922573 7.891609 24 H 5.928438 6.857019 6.857133 5.928624 7.833871 25 H 6.967499 7.960576 7.960612 6.967549 8.956889 26 H 5.242246 6.461146 6.917375 6.300713 7.999658 27 H 2.610229 3.920908 4.742762 4.589816 5.810667 28 H 4.589828 4.742762 3.920918 2.610243 4.598688 29 H 6.300574 6.917206 6.461001 5.242100 7.292305 11 12 13 14 15 11 H 0.000000 12 C 4.460427 0.000000 13 C 5.653521 1.369384 0.000000 14 C 7.072921 2.626476 1.519611 0.000000 15 C 7.768983 3.488535 2.521458 1.549224 0.000000 16 N 7.712739 3.830698 2.808853 2.464147 1.463634 17 C 8.159499 4.385838 3.146794 2.876767 2.477293 18 H 9.230409 5.313141 4.008508 3.388531 2.888184 19 H 8.164276 4.857795 3.760393 3.822144 3.386693 20 H 8.382750 4.683667 3.774124 3.362718 2.057599 21 H 7.499422 3.431292 2.864942 2.185750 1.096653 22 H 8.831145 4.476448 3.458281 2.161306 1.107805 23 C 7.891548 3.669906 2.362692 1.548728 2.498525 24 H 7.833623 3.832562 2.709872 2.196360 3.467194 25 H 8.956811 4.657817 3.355408 2.219553 2.686008 26 H 7.292422 2.901345 2.202838 1.094645 2.178519 27 H 4.598672 1.086483 2.162770 2.962360 3.738957 28 H 5.810668 3.938310 3.444723 4.548801 5.140650 29 H 7.999460 4.549778 3.318755 3.378285 3.926161 16 17 18 19 20 16 N 0.000000 17 C 1.463664 0.000000 18 H 2.163461 1.107828 0.000000 19 H 2.081160 1.096657 1.776818 0.000000 20 H 1.015744 2.057481 2.459040 2.395931 0.000000 21 H 2.081129 3.386660 3.880705 4.144413 2.396296 22 H 2.163511 2.888423 2.872103 3.880819 2.459149 23 C 2.907401 2.498506 2.718714 3.466137 3.808771 24 H 3.947655 3.467363 3.679338 4.331753 4.881414 25 H 3.160654 2.686109 2.451107 3.720458 3.869438 26 H 3.406513 3.926168 4.314384 4.902587 4.200423 27 H 4.376846 5.140621 5.993391 5.707240 5.143158 28 H 4.376935 3.738982 4.635990 3.427954 5.143155 29 H 3.406503 2.178500 2.499236 2.487237 4.200296 21 22 23 24 25 21 H 0.000000 22 H 1.776847 0.000000 23 C 3.465970 2.719030 0.000000 24 H 4.331276 3.679430 1.095874 0.000000 25 H 3.720296 2.451323 1.096196 1.778555 0.000000 26 H 2.486994 2.499237 2.231502 2.534661 2.701494 27 H 3.427362 4.635932 4.238182 4.377097 5.124719 28 H 5.706944 5.993593 4.238072 4.377234 5.124744 29 H 4.902378 4.314720 2.231504 2.535107 2.701750 26 27 28 29 26 H 0.000000 27 H 2.863644 0.000000 28 H 5.462335 5.024128 0.000000 29 H 4.306663 5.462313 2.863401 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 2.073231 -1.185824 0.597778 2 6 0 0.642586 -0.715381 0.394994 3 6 0 -0.516510 -1.426085 0.231868 4 6 0 -1.740624 -0.717503 0.065252 5 6 0 -1.740612 0.717504 0.065189 6 7 0 -2.899126 1.418469 -0.084815 7 6 0 -4.000690 0.708589 -0.232557 8 6 0 -4.000658 -0.708620 -0.232749 9 7 0 -2.899083 -1.418468 -0.084986 10 1 0 -4.934588 -1.255561 -0.356931 11 1 0 -4.934685 1.255520 -0.356291 12 6 0 -0.516455 1.426115 0.231549 13 6 0 0.642619 0.715427 0.394890 14 6 0 2.073268 1.185917 0.597629 15 6 0 2.823962 1.238589 -0.756541 16 7 0 2.588741 -0.000067 -1.499928 17 6 0 2.823933 -1.238704 -0.756439 18 1 0 3.892661 -1.435968 -0.541523 19 1 0 2.452119 -2.072306 -1.364319 20 1 0 3.103769 -0.000226 -2.375418 21 1 0 2.451691 2.072108 -1.364249 22 1 0 3.892663 1.436134 -0.541861 23 6 0 2.654253 0.000015 1.406734 24 1 0 2.276205 0.000317 2.435336 25 1 0 3.749954 0.000133 1.439683 26 1 0 2.153504 2.153357 1.103467 27 1 0 -0.550080 2.512077 0.230307 28 1 0 -0.550092 -2.512051 0.230743 29 1 0 2.153337 -2.153306 1.103578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4212588 0.3568263 0.3236110 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 1059.7742557638 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= 3.25D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-13362/385243/Gau-17905.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000245 -0.000029 0.000037 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -667.458257637 A.U. after 8 cycles NFock= 8 Conv=0.54D-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 0.000050738 -0.000033082 0.000023233 2 6 -0.000015968 0.000009446 -0.000020692 3 6 -0.000020952 0.000000745 -0.000003615 4 6 0.000018523 0.000000106 0.000000745 5 6 -0.000024105 0.000002999 0.000026111 6 7 0.000010219 0.000003309 -0.000025380 7 6 0.000011758 0.000006925 -0.000015121 8 6 -0.000024263 0.000003063 0.000001397 9 7 -0.000007126 0.000008541 -0.000002948 10 1 0.000002935 0.000010925 0.000002477 11 1 0.000000939 -0.000000176 0.000003518 12 6 0.000028953 0.000020646 -0.000002329 13 6 -0.000017319 -0.000006475 -0.000008565 14 6 0.000056074 -0.000005186 -0.000010685 15 6 -0.000041754 -0.000024542 0.000037858 16 7 0.000021025 0.000017919 -0.000020919 17 6 -0.000018020 -0.000002263 -0.000033306 18 1 -0.000003435 0.000005952 0.000006305 19 1 -0.000003172 0.000002126 0.000005087 20 1 -0.000001145 -0.000015660 0.000037323 21 1 -0.000010577 -0.000030014 -0.000021166 22 1 0.000011579 0.000011206 -0.000009752 23 6 -0.000044490 0.000005697 0.000048332 24 1 0.000016836 0.000001511 -0.000020205 25 1 0.000007970 -0.000007402 -0.000010279 26 1 -0.000003543 0.000005975 0.000011733 27 1 -0.000006518 -0.000003318 0.000001146 28 1 0.000004101 -0.000002489 -0.000000348 29 1 0.000000737 0.000013519 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056074 RMS 0.000018504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029519 RMS 0.000007770 Search for a local minimum. Step number 18 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 12 13 14 15 16 17 18 DE= -1.92D-06 DEPred=-1.54D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 2.5227D+00 4.8881D-02 Trust test= 1.24D+00 RLast= 1.63D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00662 0.00971 0.01361 0.01437 0.01686 Eigenvalues --- 0.01886 0.02131 0.02779 0.02824 0.02841 Eigenvalues --- 0.02868 0.02905 0.02917 0.03019 0.03118 Eigenvalues --- 0.03179 0.03242 0.03444 0.03848 0.04369 Eigenvalues --- 0.04549 0.04963 0.05187 0.05394 0.05759 Eigenvalues --- 0.05870 0.06464 0.07103 0.07612 0.07871 Eigenvalues --- 0.08799 0.08965 0.09240 0.09696 0.09942 Eigenvalues --- 0.12176 0.13568 0.15891 0.15969 0.16000 Eigenvalues --- 0.16010 0.17854 0.18582 0.22372 0.22549 Eigenvalues --- 0.23193 0.23558 0.24228 0.24756 0.25002 Eigenvalues --- 0.25874 0.25983 0.27638 0.30294 0.31332 Eigenvalues --- 0.31727 0.31886 0.31958 0.32018 0.32022 Eigenvalues --- 0.32142 0.32828 0.33239 0.33265 0.33289 Eigenvalues --- 0.33392 0.34201 0.34262 0.36777 0.44294 Eigenvalues --- 0.45229 0.48190 0.50632 0.52531 0.55705 Eigenvalues --- 0.56518 0.58926 0.70195 0.71356 0.75136 Eigenvalues --- 0.77230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.84458888D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17070 -0.14810 -0.09106 0.09827 -0.02981 Iteration 1 RMS(Cart)= 0.00033573 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87163 -0.00003 0.00010 -0.00013 -0.00003 2.87160 R2 2.92771 0.00000 0.00005 0.00001 0.00006 2.92777 R3 2.92646 0.00001 0.00001 0.00007 0.00008 2.92654 R4 2.06860 0.00001 0.00000 0.00003 0.00003 2.06863 R5 2.58776 -0.00001 -0.00004 0.00002 -0.00002 2.58774 R6 2.70383 0.00000 -0.00001 0.00001 -0.00001 2.70383 R7 2.69132 0.00000 -0.00002 0.00001 -0.00001 2.69130 R8 2.05316 0.00000 0.00001 0.00000 0.00001 2.05318 R9 2.71177 0.00000 0.00004 0.00000 0.00004 2.71181 R10 2.57444 -0.00001 -0.00001 -0.00002 -0.00002 2.57441 R11 2.57448 -0.00003 -0.00003 -0.00003 -0.00006 2.57442 R12 2.69136 -0.00002 -0.00003 -0.00002 -0.00005 2.69131 R13 2.49215 -0.00001 -0.00002 0.00001 -0.00002 2.49213 R14 2.67814 -0.00002 -0.00002 -0.00002 -0.00004 2.67809 R15 2.05867 0.00000 0.00001 0.00000 0.00001 2.05868 R16 2.49214 0.00000 -0.00002 0.00001 -0.00001 2.49213 R17 2.05867 0.00000 0.00001 0.00000 0.00001 2.05868 R18 2.58776 -0.00001 -0.00002 0.00001 -0.00001 2.58775 R19 2.05316 0.00001 0.00001 0.00001 0.00002 2.05318 R20 2.87165 -0.00003 0.00001 -0.00007 -0.00007 2.87158 R21 2.92761 0.00003 -0.00004 0.00011 0.00007 2.92768 R22 2.92667 -0.00001 0.00001 0.00000 0.00002 2.92669 R23 2.06858 0.00001 0.00001 0.00002 0.00003 2.06861 R24 2.76587 0.00001 0.00012 -0.00007 0.00004 2.76591 R25 2.07237 0.00000 -0.00002 0.00002 0.00000 2.07238 R26 2.09345 0.00000 0.00000 0.00001 0.00001 2.09346 R27 2.76592 0.00001 0.00002 0.00000 0.00001 2.76594 R28 1.91948 0.00000 0.00002 -0.00002 0.00000 1.91948 R29 2.09349 0.00000 0.00000 -0.00001 -0.00001 2.09348 R30 2.07238 -0.00001 0.00001 -0.00004 -0.00003 2.07235 R31 2.07090 0.00000 0.00001 -0.00001 0.00000 2.07090 R32 2.07151 0.00000 0.00000 0.00001 0.00001 2.07152 A1 1.92848 0.00001 0.00009 0.00005 0.00014 1.92862 A2 1.75776 -0.00001 -0.00011 -0.00003 -0.00013 1.75762 A3 1.98687 0.00000 -0.00010 0.00012 0.00003 1.98690 A4 1.87648 -0.00001 0.00000 -0.00015 -0.00015 1.87633 A5 1.91587 0.00000 0.00016 0.00000 0.00016 1.91602 A6 1.99101 0.00000 -0.00006 -0.00001 -0.00007 1.99094 A7 2.28116 0.00000 0.00001 -0.00003 -0.00002 2.28114 A8 1.88554 0.00001 0.00002 0.00004 0.00006 1.88559 A9 2.11648 0.00000 -0.00003 -0.00001 -0.00004 2.11645 A10 2.07515 0.00000 0.00002 0.00001 0.00003 2.07518 A11 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A12 2.06078 0.00000 -0.00002 -0.00001 -0.00003 2.06075 A13 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 A14 2.08036 0.00000 0.00001 0.00000 0.00002 2.08038 A15 2.11126 0.00000 -0.00002 0.00000 -0.00002 2.11124 A16 2.11125 0.00000 -0.00002 0.00002 0.00000 2.11125 A17 2.09157 0.00000 -0.00004 0.00000 -0.00004 2.09153 A18 2.08035 0.00000 0.00005 -0.00002 0.00004 2.08039 A19 2.03273 0.00000 0.00002 -0.00001 0.00001 2.03275 A20 2.13919 0.00000 0.00000 -0.00001 0.00000 2.13919 A21 2.04723 0.00000 0.00000 0.00001 0.00001 2.04724 A22 2.09677 0.00000 -0.00001 0.00000 -0.00001 2.09676 A23 2.13917 0.00000 -0.00001 0.00002 0.00001 2.13918 A24 2.09677 0.00000 0.00000 -0.00002 -0.00001 2.09676 A25 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 A26 2.03275 0.00000 0.00002 -0.00002 0.00000 2.03275 A27 2.07515 0.00001 0.00002 0.00001 0.00003 2.07518 A28 2.06074 0.00000 0.00006 -0.00003 0.00003 2.06077 A29 2.14727 0.00000 -0.00008 0.00002 -0.00006 2.14721 A30 2.11644 0.00000 0.00002 0.00000 0.00002 2.11646 A31 1.88560 0.00000 0.00003 0.00000 0.00003 1.88562 A32 2.28115 0.00000 -0.00005 0.00000 -0.00004 2.28110 A33 1.92848 0.00001 0.00010 0.00004 0.00014 1.92862 A34 1.75768 -0.00001 -0.00007 -0.00003 -0.00010 1.75758 A35 1.98700 -0.00001 -0.00007 -0.00004 -0.00012 1.98688 A36 1.87645 0.00001 -0.00012 0.00009 -0.00004 1.87641 A37 1.91597 0.00000 0.00021 -0.00008 0.00013 1.91610 A38 1.99087 0.00000 -0.00007 0.00004 -0.00003 1.99085 A39 1.91486 -0.00001 -0.00009 -0.00015 -0.00024 1.91461 A40 1.92381 0.00003 0.00025 0.00025 0.00050 1.92431 A41 1.87982 -0.00001 0.00000 -0.00010 -0.00010 1.87972 A42 1.88306 -0.00001 -0.00010 0.00012 0.00002 1.88308 A43 1.98709 0.00000 -0.00002 -0.00015 -0.00017 1.98692 A44 1.87479 0.00000 -0.00002 0.00005 0.00003 1.87482 A45 2.01790 0.00000 -0.00023 0.00004 -0.00019 2.01771 A46 1.93523 -0.00001 0.00005 0.00002 0.00007 1.93529 A47 1.93501 0.00001 0.00009 0.00019 0.00028 1.93529 A48 1.91481 0.00001 -0.00018 0.00000 -0.00018 1.91463 A49 1.87964 0.00000 0.00000 0.00001 0.00001 1.87965 A50 1.92429 -0.00001 0.00022 -0.00018 0.00004 1.92433 A51 1.98695 0.00000 -0.00010 0.00016 0.00007 1.98702 A52 1.88307 0.00000 0.00001 -0.00004 -0.00002 1.88304 A53 1.87471 0.00001 0.00005 0.00003 0.00008 1.87479 A54 1.74436 0.00000 0.00006 0.00000 0.00006 1.74442 A55 1.94023 -0.00001 -0.00006 -0.00007 -0.00013 1.94010 A56 1.97230 -0.00001 0.00000 -0.00012 -0.00011 1.97219 A57 1.93985 0.00001 -0.00001 0.00021 0.00019 1.94005 A58 1.97207 0.00000 -0.00008 0.00009 0.00002 1.97208 A59 1.89294 0.00000 0.00008 -0.00009 -0.00002 1.89293 D1 1.65538 0.00001 0.00024 0.00017 0.00041 1.65579 D2 -1.48725 0.00001 0.00008 0.00011 0.00019 -1.48706 D3 -2.64803 0.00000 0.00021 0.00002 0.00023 -2.64779 D4 0.49253 0.00000 0.00006 -0.00005 0.00001 0.49254 D5 -0.50975 -0.00001 0.00003 0.00005 0.00007 -0.50968 D6 2.63080 -0.00001 -0.00013 -0.00002 -0.00015 2.63066 D7 0.82382 -0.00001 -0.00034 -0.00022 -0.00055 0.82327 D8 2.99509 -0.00001 -0.00057 -0.00001 -0.00057 2.99452 D9 -1.24768 -0.00001 -0.00038 -0.00006 -0.00044 -1.24812 D10 -1.07907 0.00000 -0.00025 -0.00014 -0.00039 -1.07946 D11 1.09220 0.00000 -0.00048 0.00008 -0.00041 1.09179 D12 3.13261 0.00000 -0.00030 0.00002 -0.00028 3.13234 D13 3.02922 0.00000 -0.00028 -0.00002 -0.00030 3.02892 D14 -1.08269 0.00000 -0.00051 0.00019 -0.00032 -1.08301 D15 0.95773 0.00001 -0.00032 0.00013 -0.00019 0.95753 D16 -0.77408 0.00000 -0.00008 0.00001 -0.00007 -0.77415 D17 1.27542 0.00001 -0.00009 0.00022 0.00013 1.27555 D18 -2.87454 -0.00001 -0.00003 -0.00005 -0.00007 -2.87461 D19 1.24491 0.00000 -0.00003 0.00000 -0.00003 1.24488 D20 -2.98878 0.00001 -0.00004 0.00021 0.00017 -2.98860 D21 -0.85555 0.00000 0.00002 -0.00005 -0.00003 -0.85558 D22 -2.90945 0.00000 0.00013 -0.00011 0.00002 -2.90944 D23 -0.85995 0.00001 0.00013 0.00009 0.00022 -0.85974 D24 1.27327 0.00000 0.00019 -0.00017 0.00002 1.27328 D25 3.13586 0.00000 -0.00013 -0.00013 -0.00026 3.13560 D26 0.00268 0.00000 -0.00020 -0.00004 -0.00024 0.00243 D27 -0.00458 0.00000 0.00004 -0.00006 -0.00001 -0.00460 D28 -3.13777 0.00000 -0.00003 0.00003 0.00000 -3.13776 D29 -3.14077 0.00000 0.00009 0.00014 0.00023 -3.14054 D30 -0.00002 0.00000 -0.00004 0.00007 0.00002 0.00001 D31 -0.00009 0.00000 -0.00005 0.00008 0.00003 -0.00006 D32 3.14066 0.00000 -0.00018 0.00001 -0.00017 3.14048 D33 0.00448 0.00000 0.00001 0.00005 0.00006 0.00454 D34 -3.13096 0.00000 -0.00001 0.00011 0.00010 -3.13086 D35 3.13808 0.00000 0.00008 -0.00004 0.00004 3.13812 D36 0.00264 0.00000 0.00006 0.00002 0.00009 0.00272 D37 -3.13508 0.00000 -0.00013 -0.00001 -0.00014 -3.13522 D38 0.00016 0.00000 -0.00007 -0.00005 -0.00012 0.00004 D39 0.00026 0.00000 -0.00011 -0.00007 -0.00019 0.00007 D40 3.13549 0.00000 -0.00005 -0.00012 -0.00016 3.13533 D41 3.13944 0.00000 0.00010 -0.00002 0.00008 3.13952 D42 0.00407 0.00000 0.00008 0.00004 0.00012 0.00419 D43 -0.00435 0.00000 0.00005 0.00003 0.00009 -0.00426 D44 -3.13962 0.00000 -0.00001 0.00008 0.00006 -3.13956 D45 -0.00476 0.00000 0.00006 0.00007 0.00014 -0.00463 D46 -3.13810 0.00000 0.00011 -0.00008 0.00004 -3.13807 D47 3.13058 0.00000 0.00013 0.00003 0.00016 3.13074 D48 -0.00275 0.00000 0.00018 -0.00012 0.00006 -0.00270 D49 0.00421 0.00000 0.00003 0.00003 0.00006 0.00427 D50 -3.13879 0.00000 0.00005 0.00004 0.00009 -3.13870 D51 0.00019 0.00000 -0.00006 -0.00007 -0.00013 0.00006 D52 3.14047 0.00000 -0.00006 -0.00012 -0.00018 3.14029 D53 -3.13995 0.00000 -0.00009 -0.00007 -0.00016 -3.14011 D54 0.00032 0.00000 -0.00008 -0.00012 -0.00021 0.00011 D55 -0.00435 0.00000 0.00000 0.00002 0.00003 -0.00433 D56 3.13852 0.00000 0.00000 0.00007 0.00007 3.13860 D57 0.00480 0.00000 -0.00001 -0.00008 -0.00009 0.00471 D58 -3.13574 0.00000 0.00016 0.00001 0.00016 -3.13557 D59 3.13770 0.00000 -0.00006 0.00007 0.00001 3.13772 D60 -0.00283 0.00000 0.00011 0.00016 0.00027 -0.00256 D61 1.48725 0.00000 -0.00014 0.00003 -0.00011 1.48714 D62 -0.49246 -0.00001 0.00000 -0.00007 -0.00006 -0.49252 D63 -2.63058 0.00000 0.00017 -0.00008 0.00009 -2.63049 D64 -1.65529 0.00000 -0.00029 -0.00005 -0.00034 -1.65563 D65 2.64819 -0.00001 -0.00015 -0.00015 -0.00029 2.64789 D66 0.51006 0.00000 0.00002 -0.00016 -0.00014 0.50992 D67 -0.82374 0.00000 0.00045 -0.00006 0.00038 -0.82335 D68 1.24750 0.00000 0.00042 0.00014 0.00056 1.24806 D69 -2.99533 0.00001 0.00053 0.00027 0.00081 -2.99452 D70 1.07905 0.00000 0.00035 -0.00003 0.00031 1.07936 D71 -3.13290 0.00000 0.00032 0.00017 0.00049 -3.13241 D72 -1.09254 0.00001 0.00043 0.00031 0.00074 -1.09180 D73 -3.02937 0.00000 0.00032 0.00002 0.00034 -3.02904 D74 -0.95814 0.00000 0.00029 0.00022 0.00051 -0.95763 D75 1.08222 0.00001 0.00040 0.00036 0.00076 1.08298 D76 0.77404 0.00001 0.00008 0.00003 0.00010 0.77414 D77 -1.27574 0.00001 0.00012 0.00003 0.00015 -1.27560 D78 2.87467 0.00000 0.00008 -0.00007 0.00001 2.87468 D79 -1.24490 -0.00001 0.00005 -0.00004 0.00001 -1.24489 D80 2.98851 0.00000 0.00009 -0.00004 0.00005 2.98856 D81 0.85574 -0.00001 0.00005 -0.00014 -0.00009 0.85565 D82 2.90945 -0.00001 -0.00009 -0.00002 -0.00011 2.90934 D83 0.85968 0.00000 -0.00005 -0.00002 -0.00007 0.85960 D84 -1.27310 -0.00001 -0.00009 -0.00012 -0.00021 -1.27330 D85 -0.88014 0.00001 -0.00074 -0.00006 -0.00081 -0.88095 D86 -3.10162 0.00000 -0.00072 -0.00037 -0.00109 -3.10271 D87 -2.97637 -0.00002 -0.00094 -0.00034 -0.00128 -2.97765 D88 1.08534 -0.00003 -0.00091 -0.00065 -0.00156 1.08377 D89 1.22776 -0.00001 -0.00083 -0.00040 -0.00123 1.22653 D90 -0.99371 -0.00002 -0.00080 -0.00071 -0.00151 -0.99523 D91 0.88011 0.00001 0.00063 0.00026 0.00090 0.88100 D92 -1.22743 0.00001 0.00082 0.00013 0.00096 -1.22647 D93 2.97689 0.00000 0.00081 0.00002 0.00083 2.97772 D94 3.10169 0.00001 0.00059 0.00049 0.00108 3.10277 D95 0.99415 0.00001 0.00078 0.00036 0.00114 0.99529 D96 -1.08472 0.00000 0.00076 0.00025 0.00101 -1.08370 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001708 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-1.095558D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5196 -DE/DX = 0.0 ! ! R2 R(1,17) 1.5493 -DE/DX = 0.0 ! ! R3 R(1,23) 1.5486 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3694 -DE/DX = 0.0 ! ! R6 R(2,13) 1.4308 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4242 -DE/DX = 0.0 ! ! R8 R(3,28) 1.0865 -DE/DX = 0.0 ! ! R9 R(4,5) 1.435 -DE/DX = 0.0 ! ! R10 R(4,9) 1.3623 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3624 -DE/DX = 0.0 ! ! R12 R(5,12) 1.4242 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3188 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4172 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0894 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3188 -DE/DX = 0.0 ! ! R17 R(8,10) 1.0894 -DE/DX = 0.0 ! ! R18 R(12,13) 1.3694 -DE/DX = 0.0 ! ! R19 R(12,27) 1.0865 -DE/DX = 0.0 ! ! R20 R(13,14) 1.5196 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5492 -DE/DX = 0.0 ! ! R22 R(14,23) 1.5487 -DE/DX = 0.0 ! ! R23 R(14,26) 1.0946 -DE/DX = 0.0 ! ! R24 R(15,16) 1.4636 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0967 -DE/DX = 0.0 ! ! R26 R(15,22) 1.1078 -DE/DX = 0.0 ! ! R27 R(16,17) 1.4637 -DE/DX = 0.0 ! ! R28 R(16,20) 1.0157 -DE/DX = 0.0 ! ! R29 R(17,18) 1.1078 -DE/DX = 0.0 ! ! R30 R(17,19) 1.0967 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0959 -DE/DX = 0.0 ! ! R32 R(23,25) 1.0962 -DE/DX = 0.0 ! ! A1 A(2,1,17) 110.4939 -DE/DX = 0.0 ! ! A2 A(2,1,23) 100.712 -DE/DX = 0.0 ! ! A3 A(2,1,29) 113.8392 -DE/DX = 0.0 ! ! A4 A(17,1,23) 107.5143 -DE/DX = 0.0 ! ! A5 A(17,1,29) 109.7711 -DE/DX = 0.0 ! ! A6 A(23,1,29) 114.0764 -DE/DX = 0.0 ! ! A7 A(1,2,3) 130.701 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.0334 -DE/DX = 0.0 ! ! A9 A(3,2,13) 121.2656 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.8976 -DE/DX = 0.0 ! ! A11 A(2,3,28) 123.0269 -DE/DX = 0.0 ! ! A12 A(4,3,28) 118.0738 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.8369 -DE/DX = 0.0 ! ! A14 A(3,4,9) 119.1958 -DE/DX = 0.0 ! ! A15 A(5,4,9) 120.9664 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.9656 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.838 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.1954 -DE/DX = 0.0 ! ! A19 A(5,6,7) 116.467 -DE/DX = 0.0 ! ! A20 A(6,7,8) 122.5666 -DE/DX = 0.0 ! ! A21 A(6,7,11) 117.2975 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.1359 -DE/DX = 0.0 ! ! A23 A(7,8,9) 122.5656 -DE/DX = 0.0 ! ! A24 A(7,8,10) 120.136 -DE/DX = 0.0 ! ! A25 A(9,8,10) 117.2984 -DE/DX = 0.0 ! ! A26 A(4,9,8) 116.468 -DE/DX = 0.0 ! ! A27 A(5,12,13) 118.8974 -DE/DX = 0.0 ! ! A28 A(5,12,27) 118.0716 -DE/DX = 0.0 ! ! A29 A(13,12,27) 123.0292 -DE/DX = 0.0 ! ! A30 A(2,13,12) 121.2634 -DE/DX = 0.0 ! ! A31 A(2,13,14) 108.0366 -DE/DX = 0.0 ! ! A32 A(12,13,14) 130.7 -DE/DX = 0.0 ! ! A33 A(13,14,15) 110.4936 -DE/DX = 0.0 ! ! A34 A(13,14,23) 100.7076 -DE/DX = 0.0 ! ! A35 A(13,14,26) 113.8468 -DE/DX = 0.0 ! ! A36 A(15,14,23) 107.5124 -DE/DX = 0.0 ! ! A37 A(15,14,26) 109.7767 -DE/DX = 0.0 ! ! A38 A(23,14,26) 114.0686 -DE/DX = 0.0 ! ! A39 A(14,15,16) 109.7131 -DE/DX = 0.0 ! ! A40 A(14,15,21) 110.2263 -DE/DX = 0.0 ! ! A41 A(14,15,22) 107.7058 -DE/DX = 0.0 ! ! A42 A(16,15,21) 107.8916 -DE/DX = 0.0 ! ! A43 A(16,15,22) 113.852 -DE/DX = 0.0 ! ! A44 A(21,15,22) 107.4175 -DE/DX = 0.0 ! ! A45 A(15,16,17) 115.6172 -DE/DX = 0.0 ! ! A46 A(15,16,20) 110.8804 -DE/DX = 0.0 ! ! A47 A(17,16,20) 110.868 -DE/DX = 0.0 ! ! A48 A(1,17,16) 109.7103 -DE/DX = 0.0 ! ! A49 A(1,17,18) 107.6952 -DE/DX = 0.0 ! ! A50 A(1,17,19) 110.2536 -DE/DX = 0.0 ! ! A51 A(16,17,18) 113.844 -DE/DX = 0.0 ! ! A52 A(16,17,19) 107.8918 -DE/DX = 0.0 ! ! A53 A(18,17,19) 107.4131 -DE/DX = 0.0 ! ! A54 A(1,23,14) 99.9446 -DE/DX = 0.0 ! ! A55 A(1,23,24) 111.167 -DE/DX = 0.0 ! ! A56 A(1,23,25) 113.0044 -DE/DX = 0.0 ! ! A57 A(14,23,24) 111.1455 -DE/DX = 0.0 ! ! A58 A(14,23,25) 112.9911 -DE/DX = 0.0 ! ! A59 A(24,23,25) 108.4577 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 94.846 -DE/DX = 0.0 ! ! D2 D(17,1,2,13) -85.2132 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) -151.7207 -DE/DX = 0.0 ! ! D4 D(23,1,2,13) 28.22 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) -29.2068 -DE/DX = 0.0 ! ! D6 D(29,1,2,13) 150.734 -DE/DX = 0.0 ! ! D7 D(2,1,17,16) 47.2015 -DE/DX = 0.0 ! ! D8 D(2,1,17,18) 171.6061 -DE/DX = 0.0 ! ! D9 D(2,1,17,19) -71.4865 -DE/DX = 0.0 ! ! D10 D(23,1,17,16) -61.8264 -DE/DX = 0.0 ! ! D11 D(23,1,17,18) 62.5783 -DE/DX = 0.0 ! ! D12 D(23,1,17,19) 179.4856 -DE/DX = 0.0 ! ! D13 D(29,1,17,16) 173.5617 -DE/DX = 0.0 ! ! D14 D(29,1,17,18) -62.0337 -DE/DX = 0.0 ! ! D15 D(29,1,17,19) 54.8736 -DE/DX = 0.0 ! ! D16 D(2,1,23,14) -44.3513 -DE/DX = 0.0 ! ! D17 D(2,1,23,24) 73.0763 -DE/DX = 0.0 ! ! D18 D(2,1,23,25) -164.699 -DE/DX = 0.0 ! ! D19 D(17,1,23,14) 71.3281 -DE/DX = 0.0 ! ! D20 D(17,1,23,24) -171.2443 -DE/DX = 0.0 ! ! D21 D(17,1,23,25) -49.0196 -DE/DX = 0.0 ! ! D22 D(29,1,23,14) -166.6994 -DE/DX = 0.0 ! ! D23 D(29,1,23,24) -49.2718 -DE/DX = 0.0 ! ! D24 D(29,1,23,25) 72.9529 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 179.6714 -DE/DX = 0.0 ! ! D26 D(1,2,3,28) 0.1533 -DE/DX = 0.0 ! ! D27 D(13,2,3,4) -0.2626 -DE/DX = 0.0 ! ! D28 D(13,2,3,28) -179.7807 -DE/DX = 0.0 ! ! D29 D(1,2,13,12) -179.9527 -DE/DX = 0.0 ! ! D30 D(1,2,13,14) -0.001 -DE/DX = 0.0 ! ! D31 D(3,2,13,12) -0.0053 -DE/DX = 0.0 ! ! D32 D(3,2,13,14) 179.9464 -DE/DX = 0.0 ! ! D33 D(2,3,4,5) 0.2568 -DE/DX = 0.0 ! ! D34 D(2,3,4,9) -179.391 -DE/DX = 0.0 ! ! D35 D(28,3,4,5) 179.7989 -DE/DX = 0.0 ! ! D36 D(28,3,4,9) 0.1511 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) -179.6266 -DE/DX = 0.0 ! ! D38 D(3,4,5,12) 0.0091 -DE/DX = 0.0 ! ! D39 D(9,4,5,6) 0.0148 -DE/DX = 0.0 ! ! D40 D(9,4,5,12) 179.6505 -DE/DX = 0.0 ! ! D41 D(3,4,9,8) 179.8766 -DE/DX = 0.0 ! ! D42 D(5,4,9,8) 0.2329 -DE/DX = 0.0 ! ! D43 D(4,5,6,7) -0.249 -DE/DX = 0.0 ! ! D44 D(12,5,6,7) -179.887 -DE/DX = 0.0 ! ! D45 D(4,5,12,13) -0.2729 -DE/DX = 0.0 ! ! D46 D(4,5,12,27) -179.8 -DE/DX = 0.0 ! ! D47 D(6,5,12,13) 179.3692 -DE/DX = 0.0 ! ! D48 D(6,5,12,27) -0.1578 -DE/DX = 0.0 ! ! D49 D(5,6,7,8) 0.241 -DE/DX = 0.0 ! ! D50 D(5,6,7,11) -179.8396 -DE/DX = 0.0 ! ! D51 D(6,7,8,9) 0.011 -DE/DX = 0.0 ! ! D52 D(6,7,8,10) 179.9356 -DE/DX = 0.0 ! ! D53 D(11,7,8,9) -179.9061 -DE/DX = 0.0 ! ! D54 D(11,7,8,10) 0.0184 -DE/DX = 0.0 ! ! D55 D(7,8,9,4) -0.2494 -DE/DX = 0.0 ! ! D56 D(10,8,9,4) 179.8241 -DE/DX = 0.0 ! ! D57 D(5,12,13,2) 0.2749 -DE/DX = 0.0 ! ! D58 D(5,12,13,14) -179.6645 -DE/DX = 0.0 ! ! D59 D(27,12,13,2) 179.7771 -DE/DX = 0.0 ! ! D60 D(27,12,13,14) -0.1623 -DE/DX = 0.0 ! ! D61 D(2,13,14,15) 85.2132 -DE/DX = 0.0 ! ! D62 D(2,13,14,23) -28.2157 -DE/DX = 0.0 ! ! D63 D(2,13,14,26) -150.7211 -DE/DX = 0.0 ! ! D64 D(12,13,14,15) -94.8413 -DE/DX = 0.0 ! ! D65 D(12,13,14,23) 151.7299 -DE/DX = 0.0 ! ! D66 D(12,13,14,26) 29.2244 -DE/DX = 0.0 ! ! D67 D(13,14,15,16) -47.1966 -DE/DX = 0.0 ! ! D68 D(13,14,15,21) 71.4764 -DE/DX = 0.0 ! ! D69 D(13,14,15,22) -171.6197 -DE/DX = 0.0 ! ! D70 D(23,14,15,16) 61.825 -DE/DX = 0.0 ! ! D71 D(23,14,15,21) -179.502 -DE/DX = 0.0 ! ! D72 D(23,14,15,22) -62.5981 -DE/DX = 0.0 ! ! D73 D(26,14,15,16) -173.5703 -DE/DX = 0.0 ! ! D74 D(26,14,15,21) -54.8974 -DE/DX = 0.0 ! ! D75 D(26,14,15,22) 62.0065 -DE/DX = 0.0 ! ! D76 D(13,14,23,1) 44.3491 -DE/DX = 0.0 ! ! D77 D(13,14,23,24) -73.0946 -DE/DX = 0.0 ! ! D78 D(13,14,23,25) 164.7064 -DE/DX = 0.0 ! ! D79 D(15,14,23,1) -71.3273 -DE/DX = 0.0 ! ! D80 D(15,14,23,24) 171.229 -DE/DX = 0.0 ! ! D81 D(15,14,23,25) 49.03 -DE/DX = 0.0 ! ! D82 D(26,14,23,1) 166.6995 -DE/DX = 0.0 ! ! D83 D(26,14,23,24) 49.2558 -DE/DX = 0.0 ! ! D84 D(26,14,23,25) -72.9432 -DE/DX = 0.0 ! ! D85 D(14,15,16,17) -50.4285 -DE/DX = 0.0 ! ! D86 D(14,15,16,20) -177.7096 -DE/DX = 0.0 ! ! D87 D(21,15,16,17) -170.5337 -DE/DX = 0.0 ! ! D88 D(21,15,16,20) 62.1852 -DE/DX = 0.0 ! ! D89 D(22,15,16,17) 70.3456 -DE/DX = 0.0 ! ! D90 D(22,15,16,20) -56.9356 -DE/DX = 0.0 ! ! D91 D(15,16,17,1) 50.4264 -DE/DX = 0.0 ! ! D92 D(15,16,17,18) -70.3265 -DE/DX = 0.0 ! ! D93 D(15,16,17,19) 170.563 -DE/DX = 0.0 ! ! D94 D(20,16,17,1) 177.7138 -DE/DX = 0.0 ! ! D95 D(20,16,17,18) 56.9608 -DE/DX = 0.0 ! ! D96 D(20,16,17,19) -62.1496 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223207 0.106902 -0.026103 2 6 0 -0.042935 0.034523 1.481030 3 6 0 1.089635 -0.095612 2.239689 4 6 0 0.967580 -0.130313 3.658209 5 6 0 -0.328943 -0.034885 4.265799 6 7 0 -0.471647 -0.058059 5.620461 7 6 0 0.636061 -0.176773 6.326217 8 6 0 1.916477 -0.271273 5.726146 9 7 0 2.091478 -0.247014 4.419252 10 1 0 2.806038 -0.367196 6.347654 11 1 0 0.537358 -0.199454 7.410898 12 6 0 -1.487335 0.093865 3.447316 13 6 0 -1.335675 0.129629 2.086826 14 6 0 -2.366075 0.264577 0.978095 15 6 0 -2.776461 -1.131400 0.446190 16 7 0 -1.579784 -1.937668 0.200998 17 6 0 -0.538233 -1.296147 -0.602702 18 1 0 -0.810228 -1.168678 -1.669028 19 1 0 0.355064 -1.931201 -0.565519 20 1 0 -1.826888 -2.844501 -0.184137 21 1 0 -3.389191 -1.655314 1.189643 22 1 0 -3.405159 -0.977892 -0.452925 23 6 0 -1.517962 0.951195 -0.120914 24 1 0 -1.324810 2.001048 0.126959 25 1 0 -1.985449 0.908813 -1.111522 26 1 0 -3.258802 0.826971 1.269642 27 1 0 -2.454157 0.167201 3.937544 28 1 0 2.085117 -0.166692 1.810253 29 1 0 0.632304 0.540508 -0.553699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519600 0.000000 3 C 2.626476 1.369384 0.000000 4 C 3.879226 2.405914 1.424185 0.000000 5 C 4.295545 2.800278 2.474101 1.435007 0.000000 6 N 5.654433 4.162602 3.724061 2.434548 1.362354 7 C 6.416445 4.897092 4.112424 2.688927 2.279624 8 C 6.148953 4.685490 3.587466 2.279614 2.688941 9 N 5.024361 3.642544 2.403562 1.362333 2.434540 10 H 7.072896 5.653499 4.460401 3.266367 3.777917 11 H 7.482065 5.962787 5.201654 3.777902 3.266376 12 C 3.696326 2.440511 2.852199 2.474134 1.424207 13 C 2.388005 1.430807 2.440538 2.800321 2.405930 14 C 2.371741 2.388063 3.696388 4.295602 3.879250 15 C 2.876727 3.146814 4.385909 5.033596 4.667131 16 N 2.464171 2.808901 3.830826 4.659174 4.659162 17 C 1.549275 2.521496 3.488613 4.667119 5.033576 18 H 2.161227 3.458222 4.476496 5.711240 6.061295 19 H 2.186145 2.865456 3.431934 4.632305 5.235028 20 H 3.362669 3.774129 4.683741 5.471699 5.471720 21 H 3.821897 3.760038 4.857484 5.234587 4.631808 22 H 3.388772 4.008705 5.313357 6.061407 5.711281 23 C 1.548615 2.362671 3.669851 4.650736 4.650739 24 H 2.196530 2.709969 3.832643 4.718843 4.718768 25 H 2.219616 3.355454 4.657857 5.705305 5.705275 26 H 3.378208 3.318804 4.549841 4.948126 4.278297 27 H 4.548765 3.444714 3.938305 3.445986 2.159890 28 H 2.962333 2.162749 1.086486 2.159897 3.445979 29 H 1.094657 2.202746 2.901174 4.278151 4.947993 6 7 8 9 10 6 N 0.000000 7 C 1.318787 0.000000 8 C 2.399950 1.417209 0.000000 9 N 2.836937 2.399935 1.318782 0.000000 10 H 3.371586 2.178422 1.089400 2.060042 0.000000 11 H 2.060036 1.089399 2.178420 3.371572 2.511082 12 C 2.403594 3.587496 4.112461 3.724079 5.201691 13 C 3.642574 4.685516 4.897128 4.162625 5.962824 14 C 5.024392 6.148984 6.416492 5.654473 7.482115 15 C 5.765181 6.865226 7.116279 6.345407 8.159386 16 N 5.842215 6.747519 6.747441 5.842100 7.712534 17 C 6.345475 7.116310 6.865150 5.765074 7.768818 18 H 7.381379 8.185326 7.932771 6.807093 8.831022 19 H 6.516015 7.117092 6.691668 5.540718 7.499689 20 H 6.579840 7.454368 7.454242 6.579644 8.382442 21 H 5.540346 6.691272 7.116568 6.515475 8.163650 22 H 6.807173 7.932844 8.185355 7.381416 9.230373 23 C 5.922563 6.890400 6.890421 5.922573 7.891609 24 H 5.928438 6.857019 6.857133 5.928624 7.833871 25 H 6.967499 7.960576 7.960612 6.967549 8.956889 26 H 5.242246 6.461146 6.917375 6.300713 7.999658 27 H 2.610229 3.920908 4.742762 4.589816 5.810667 28 H 4.589828 4.742762 3.920918 2.610243 4.598688 29 H 6.300574 6.917206 6.461001 5.242100 7.292305 11 12 13 14 15 11 H 0.000000 12 C 4.460427 0.000000 13 C 5.653521 1.369384 0.000000 14 C 7.072921 2.626476 1.519611 0.000000 15 C 7.768983 3.488535 2.521458 1.549224 0.000000 16 N 7.712739 3.830698 2.808853 2.464147 1.463634 17 C 8.159499 4.385838 3.146794 2.876767 2.477293 18 H 9.230409 5.313141 4.008508 3.388531 2.888184 19 H 8.164276 4.857795 3.760393 3.822144 3.386693 20 H 8.382750 4.683667 3.774124 3.362718 2.057599 21 H 7.499422 3.431292 2.864942 2.185750 1.096653 22 H 8.831145 4.476448 3.458281 2.161306 1.107805 23 C 7.891548 3.669906 2.362692 1.548728 2.498525 24 H 7.833623 3.832562 2.709872 2.196360 3.467194 25 H 8.956811 4.657817 3.355408 2.219553 2.686008 26 H 7.292422 2.901345 2.202838 1.094645 2.178519 27 H 4.598672 1.086483 2.162770 2.962360 3.738957 28 H 5.810668 3.938310 3.444723 4.548801 5.140650 29 H 7.999460 4.549778 3.318755 3.378285 3.926161 16 17 18 19 20 16 N 0.000000 17 C 1.463664 0.000000 18 H 2.163461 1.107828 0.000000 19 H 2.081160 1.096657 1.776818 0.000000 20 H 1.015744 2.057481 2.459040 2.395931 0.000000 21 H 2.081129 3.386660 3.880705 4.144413 2.396296 22 H 2.163511 2.888423 2.872103 3.880819 2.459149 23 C 2.907401 2.498506 2.718714 3.466137 3.808771 24 H 3.947655 3.467363 3.679338 4.331753 4.881414 25 H 3.160654 2.686109 2.451107 3.720458 3.869438 26 H 3.406513 3.926168 4.314384 4.902587 4.200423 27 H 4.376846 5.140621 5.993391 5.707240 5.143158 28 H 4.376935 3.738982 4.635990 3.427954 5.143155 29 H 3.406503 2.178500 2.499236 2.487237 4.200296 21 22 23 24 25 21 H 0.000000 22 H 1.776847 0.000000 23 C 3.465970 2.719030 0.000000 24 H 4.331276 3.679430 1.095874 0.000000 25 H 3.720296 2.451323 1.096196 1.778555 0.000000 26 H 2.486994 2.499237 2.231502 2.534661 2.701494 27 H 3.427362 4.635932 4.238182 4.377097 5.124719 28 H 5.706944 5.993593 4.238072 4.377234 5.124744 29 H 4.902378 4.314720 2.231504 2.535107 2.701750 26 27 28 29 26 H 0.000000 27 H 2.863644 0.000000 28 H 5.462335 5.024128 0.000000 29 H 4.306663 5.462313 2.863401 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 2.073231 -1.185824 0.597778 2 6 0 0.642586 -0.715381 0.394994 3 6 0 -0.516510 -1.426085 0.231868 4 6 0 -1.740624 -0.717503 0.065252 5 6 0 -1.740612 0.717504 0.065189 6 7 0 -2.899126 1.418469 -0.084815 7 6 0 -4.000690 0.708589 -0.232557 8 6 0 -4.000658 -0.708620 -0.232749 9 7 0 -2.899083 -1.418468 -0.084986 10 1 0 -4.934588 -1.255561 -0.356931 11 1 0 -4.934685 1.255520 -0.356291 12 6 0 -0.516455 1.426115 0.231549 13 6 0 0.642619 0.715427 0.394890 14 6 0 2.073268 1.185917 0.597629 15 6 0 2.823962 1.238589 -0.756541 16 7 0 2.588741 -0.000067 -1.499928 17 6 0 2.823933 -1.238704 -0.756439 18 1 0 3.892661 -1.435968 -0.541523 19 1 0 2.452119 -2.072306 -1.364319 20 1 0 3.103769 -0.000226 -2.375418 21 1 0 2.451691 2.072108 -1.364249 22 1 0 3.892663 1.436134 -0.541861 23 6 0 2.654253 0.000015 1.406734 24 1 0 2.276205 0.000317 2.435336 25 1 0 3.749954 0.000133 1.439683 26 1 0 2.153504 2.153357 1.103467 27 1 0 -0.550080 2.512077 0.230307 28 1 0 -0.550092 -2.512051 0.230743 29 1 0 2.153337 -2.153306 1.103578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4212588 0.3568263 0.3236110 ********************************************************************** 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 -- -14.33805 -14.33805 -14.32000 -10.22487 -10.22449 Alpha occ. eigenvalues -- -10.22440 -10.22407 -10.21415 -10.21413 -10.19905 Alpha occ. eigenvalues -- -10.19903 -10.19551 -10.19508 -10.18883 -10.18835 Alpha occ. eigenvalues -- -10.18834 -0.96988 -0.91978 -0.90012 -0.85979 Alpha occ. eigenvalues -- -0.80683 -0.77354 -0.73561 -0.73466 -0.65792 Alpha occ. eigenvalues -- -0.65085 -0.64032 -0.60892 -0.60587 -0.55374 Alpha occ. eigenvalues -- -0.52871 -0.51043 -0.50460 -0.49712 -0.45566 Alpha occ. eigenvalues -- -0.44977 -0.44682 -0.43582 -0.43135 -0.42371 Alpha occ. eigenvalues -- -0.41677 -0.40453 -0.39628 -0.39321 -0.36882 Alpha occ. eigenvalues -- -0.34478 -0.34228 -0.33079 -0.32978 -0.31662 Alpha occ. eigenvalues -- -0.31132 -0.29808 -0.23905 -0.23732 -0.23436 Alpha occ. eigenvalues -- -0.21973 Alpha virt. eigenvalues -- -0.05902 -0.01453 0.01695 0.07711 0.08255 Alpha virt. eigenvalues -- 0.12109 0.12253 0.12704 0.12934 0.13752 Alpha virt. eigenvalues -- 0.15120 0.15207 0.16349 0.16481 0.17043 Alpha virt. eigenvalues -- 0.17840 0.18847 0.18893 0.19987 0.21131 Alpha virt. eigenvalues -- 0.21732 0.22551 0.23201 0.24436 0.25881 Alpha virt. eigenvalues -- 0.27378 0.28288 0.30066 0.31252 0.34015 Alpha virt. eigenvalues -- 0.35741 0.37063 0.38919 0.40229 0.47626 Alpha virt. eigenvalues -- 0.49533 0.50696 0.51343 0.52490 0.53384 Alpha virt. eigenvalues -- 0.53549 0.53975 0.54076 0.55365 0.55517 Alpha virt. eigenvalues -- 0.57181 0.58254 0.58975 0.60653 0.61339 Alpha virt. eigenvalues -- 0.62007 0.62384 0.62772 0.64325 0.64518 Alpha virt. eigenvalues -- 0.65550 0.65993 0.66453 0.68747 0.69229 Alpha virt. eigenvalues -- 0.70495 0.72969 0.75255 0.76328 0.76772 Alpha virt. eigenvalues -- 0.79752 0.80227 0.81324 0.81340 0.82277 Alpha virt. eigenvalues -- 0.83462 0.84493 0.85085 0.85301 0.85688 Alpha virt. eigenvalues -- 0.86803 0.87149 0.87594 0.89372 0.89536 Alpha virt. eigenvalues -- 0.90598 0.92612 0.92897 0.93741 0.94102 Alpha virt. eigenvalues -- 0.94456 0.94883 0.97095 0.98225 1.03457 Alpha virt. eigenvalues -- 1.03959 1.06488 1.08023 1.08527 1.11454 Alpha virt. eigenvalues -- 1.13836 1.17415 1.19359 1.21153 1.24017 Alpha virt. eigenvalues -- 1.24425 1.25506 1.26150 1.31835 1.35574 Alpha virt. eigenvalues -- 1.37265 1.39766 1.41125 1.43491 1.44570 Alpha virt. eigenvalues -- 1.47825 1.48624 1.49583 1.50294 1.51403 Alpha virt. eigenvalues -- 1.53671 1.53945 1.58143 1.61857 1.62781 Alpha virt. eigenvalues -- 1.65622 1.67111 1.69239 1.74424 1.75970 Alpha virt. eigenvalues -- 1.76276 1.81012 1.81688 1.81768 1.83277 Alpha virt. eigenvalues -- 1.83554 1.84347 1.85134 1.87253 1.87432 Alpha virt. eigenvalues -- 1.88490 1.90189 1.95238 1.98196 1.98838 Alpha virt. eigenvalues -- 1.99325 2.01406 2.05473 2.07518 2.08154 Alpha virt. eigenvalues -- 2.09204 2.09499 2.12922 2.13845 2.14401 Alpha virt. eigenvalues -- 2.15781 2.17543 2.18936 2.21026 2.22933 Alpha virt. eigenvalues -- 2.25551 2.28725 2.30233 2.30785 2.33426 Alpha virt. eigenvalues -- 2.34442 2.35278 2.35898 2.38722 2.40816 Alpha virt. eigenvalues -- 2.41373 2.42854 2.44435 2.46191 2.49799 Alpha virt. eigenvalues -- 2.49824 2.53707 2.56128 2.60275 2.63638 Alpha virt. eigenvalues -- 2.65693 2.66679 2.69086 2.72230 2.72707 Alpha virt. eigenvalues -- 2.74680 2.75447 2.75907 2.79641 2.81325 Alpha virt. eigenvalues -- 2.82107 2.82151 2.92900 2.95778 2.97024 Alpha virt. eigenvalues -- 3.09576 3.12184 3.43032 3.46067 3.94417 Alpha virt. eigenvalues -- 3.97008 4.08473 4.12612 4.14124 4.23673 Alpha virt. eigenvalues -- 4.27523 4.29029 4.33892 4.44173 4.46257 Alpha virt. eigenvalues -- 4.50776 4.56489 4.63978 4.68822 4.84682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.178412 0.327007 -0.071572 0.005905 -0.000227 0.000001 2 C 0.327007 4.761267 0.493243 0.005858 -0.034947 0.000077 3 C -0.071572 0.493243 5.267786 0.399765 -0.040780 0.007635 4 C 0.005905 0.005858 0.399765 4.799138 0.386180 -0.064685 5 C -0.000227 -0.034947 -0.040780 0.386180 4.799168 0.381671 6 N 0.000001 0.000077 0.007635 -0.064685 0.381671 6.836750 7 C 0.000000 0.000034 0.000932 -0.027153 -0.067679 0.491908 8 C 0.000002 -0.000186 0.005071 -0.067681 -0.027155 -0.037099 9 N -0.000098 0.003695 -0.068602 0.381679 -0.064688 -0.036106 10 H 0.000000 -0.000001 -0.000218 0.005158 0.000688 0.003865 11 H 0.000000 0.000000 0.000028 0.000688 0.005158 -0.052173 12 C 0.014028 -0.033733 -0.061988 -0.040774 0.399775 -0.068599 13 C -0.062639 0.520194 -0.033736 -0.034950 0.005855 0.003695 14 C -0.052072 -0.062643 0.014026 -0.000227 0.005904 -0.000098 15 C -0.011121 -0.012986 -0.000371 0.000055 -0.000141 0.000001 16 N -0.049444 0.002946 -0.000799 -0.000010 -0.000011 0.000000 17 C 0.352827 -0.037698 0.000092 -0.000141 0.000055 0.000000 18 H -0.048072 0.005879 -0.000119 0.000003 -0.000001 0.000000 19 H -0.022550 -0.005708 0.002067 -0.000026 0.000000 0.000000 20 H 0.005629 0.000028 -0.000012 -0.000001 -0.000001 0.000000 21 H 0.000050 -0.000346 0.000000 0.000000 -0.000026 0.000000 22 H -0.002224 0.001020 0.000014 -0.000001 0.000003 0.000000 23 C 0.352900 -0.059938 0.004214 -0.000211 -0.000211 0.000001 24 H -0.033178 0.000385 0.000030 -0.000018 -0.000018 0.000000 25 H -0.034388 0.005660 -0.000097 0.000002 0.000002 0.000000 26 H 0.004651 0.004741 -0.000162 0.000001 0.000045 0.000001 27 H -0.000155 0.004736 -0.000048 0.006085 -0.033983 0.002247 28 H -0.006390 -0.041815 0.339357 -0.033983 0.006085 -0.000099 29 H 0.366041 -0.032670 -0.003428 0.000045 0.000001 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000002 -0.000098 0.000000 0.000000 0.014028 2 C 0.000034 -0.000186 0.003695 -0.000001 0.000000 -0.033733 3 C 0.000932 0.005071 -0.068602 -0.000218 0.000028 -0.061988 4 C -0.027153 -0.067681 0.381679 0.005158 0.000688 -0.040774 5 C -0.067679 -0.027155 -0.064688 0.000688 0.005158 0.399775 6 N 0.491908 -0.037099 -0.036106 0.003865 -0.052173 -0.068599 7 C 4.865724 0.434394 -0.037101 -0.058541 0.363749 0.005070 8 C 0.434394 4.865717 0.491914 0.363750 -0.058541 0.000931 9 N -0.037101 0.491914 6.836749 -0.052172 0.003865 0.007635 10 H -0.058541 0.363750 -0.052172 0.592452 0.001684 0.000028 11 H 0.363749 -0.058541 0.003865 0.001684 0.592455 -0.000218 12 C 0.005070 0.000931 0.007635 0.000028 -0.000218 5.267748 13 C -0.000186 0.000034 0.000077 0.000000 -0.000001 0.493243 14 C 0.000002 0.000000 0.000001 0.000000 0.000000 -0.071573 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000089 16 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000799 17 C 0.000000 0.000000 0.000001 0.000000 0.000000 -0.000371 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000014 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000012 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.002070 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000119 23 C 0.000000 0.000000 0.000001 0.000000 0.000000 0.004215 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000029 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000097 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.003426 27 H 0.000099 0.000019 -0.000099 -0.000001 -0.000032 0.339357 28 H 0.000019 0.000099 0.002246 -0.000032 -0.000001 -0.000048 29 H 0.000000 0.000000 0.000001 0.000000 0.000000 -0.000162 13 14 15 16 17 18 1 C -0.062639 -0.052072 -0.011121 -0.049444 0.352827 -0.048072 2 C 0.520194 -0.062643 -0.012986 0.002946 -0.037698 0.005879 3 C -0.033736 0.014026 -0.000371 -0.000799 0.000092 -0.000119 4 C -0.034950 -0.000227 0.000055 -0.000010 -0.000141 0.000003 5 C 0.005855 0.005904 -0.000141 -0.000011 0.000055 -0.000001 6 N 0.003695 -0.000098 0.000001 0.000000 0.000000 0.000000 7 C -0.000186 0.000002 0.000000 0.000000 0.000000 0.000000 8 C 0.000034 0.000000 0.000000 0.000000 0.000000 0.000000 9 N 0.000077 0.000001 0.000000 0.000000 0.000001 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.493243 -0.071573 0.000089 -0.000799 -0.000371 0.000014 13 C 4.761324 0.327001 -0.037703 0.002950 -0.012991 0.001021 14 C 0.327001 5.178478 0.352848 -0.049444 -0.011124 -0.002225 15 C -0.037703 0.352848 4.926756 0.327788 -0.048614 -0.001384 16 N 0.002950 -0.049444 0.327788 6.883311 0.327759 -0.051504 17 C -0.012991 -0.011124 -0.048614 0.327759 4.926827 0.353965 18 H 0.001021 -0.002225 -0.001384 -0.051504 0.353965 0.679147 19 H -0.000346 0.000050 0.005088 -0.041855 0.370586 -0.048176 20 H 0.000028 0.005629 -0.035960 0.313329 -0.035970 -0.004234 21 H -0.005716 -0.022578 0.370578 -0.041865 0.005089 -0.000328 22 H 0.005879 -0.048054 0.353969 -0.051497 -0.001384 0.007274 23 C -0.059945 0.352888 -0.045728 -0.011811 -0.045707 -0.011761 24 H 0.000383 -0.033195 0.004917 -0.000039 0.004915 -0.000018 25 H 0.005660 -0.034395 -0.003512 -0.001055 -0.003513 0.006271 26 H -0.032661 0.366049 -0.037607 0.003696 0.000152 -0.000004 27 H -0.041818 -0.006389 0.000169 0.000006 -0.000010 0.000000 28 H 0.004736 -0.000155 -0.000010 0.000006 0.000170 -0.000023 29 H 0.004743 0.004652 0.000152 0.003696 -0.037610 0.000130 19 20 21 22 23 24 1 C -0.022550 0.005629 0.000050 -0.002224 0.352900 -0.033178 2 C -0.005708 0.000028 -0.000346 0.001020 -0.059938 0.000385 3 C 0.002067 -0.000012 0.000000 0.000014 0.004214 0.000030 4 C -0.000026 -0.000001 0.000000 -0.000001 -0.000211 -0.000018 5 C 0.000000 -0.000001 -0.000026 0.000003 -0.000211 -0.000018 6 N 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 N 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 -0.000012 0.002070 -0.000119 0.004215 0.000029 13 C -0.000346 0.000028 -0.005716 0.005879 -0.059945 0.000383 14 C 0.000050 0.005629 -0.022578 -0.048054 0.352888 -0.033195 15 C 0.005088 -0.035960 0.370578 0.353969 -0.045728 0.004917 16 N -0.041855 0.313329 -0.041865 -0.051497 -0.011811 -0.000039 17 C 0.370586 -0.035970 0.005089 -0.001384 -0.045707 0.004915 18 H -0.048176 -0.004234 -0.000328 0.007274 -0.011761 -0.000018 19 H 0.595156 -0.002500 -0.000146 -0.000328 0.005543 -0.000163 20 H -0.002500 0.459739 -0.002499 -0.004234 0.000104 0.000023 21 H -0.000146 -0.002499 0.595202 -0.048172 0.005548 -0.000163 22 H -0.000328 -0.004234 -0.048172 0.679102 -0.011757 -0.000018 23 C 0.005543 0.000104 0.005548 -0.011757 5.143188 0.367379 24 H -0.000163 0.000023 -0.000163 -0.000018 0.367379 0.582213 25 H -0.000028 -0.000180 -0.000028 0.006268 0.356931 -0.032976 26 H 0.000015 -0.000170 -0.002680 0.000128 -0.033960 -0.004655 27 H 0.000000 0.000000 0.000239 -0.000023 0.000068 0.000001 28 H 0.000239 0.000000 0.000000 0.000000 0.000068 0.000001 29 H -0.002680 -0.000170 0.000015 -0.000004 -0.033960 -0.004654 25 26 27 28 29 1 C -0.034388 0.004651 -0.000155 -0.006390 0.366041 2 C 0.005660 0.004741 0.004736 -0.041815 -0.032670 3 C -0.000097 -0.000162 -0.000048 0.339357 -0.003428 4 C 0.000002 0.000001 0.006085 -0.033983 0.000045 5 C 0.000002 0.000045 -0.033983 0.006085 0.000001 6 N 0.000000 0.000001 0.002247 -0.000099 0.000000 7 C 0.000000 0.000000 0.000099 0.000019 0.000000 8 C 0.000000 0.000000 0.000019 0.000099 0.000000 9 N 0.000000 0.000000 -0.000099 0.002246 0.000001 10 H 0.000000 0.000000 -0.000001 -0.000032 0.000000 11 H 0.000000 0.000000 -0.000032 -0.000001 0.000000 12 C -0.000097 -0.003426 0.339357 -0.000048 -0.000162 13 C 0.005660 -0.032661 -0.041818 0.004736 0.004743 14 C -0.034395 0.366049 -0.006389 -0.000155 0.004652 15 C -0.003512 -0.037607 0.000169 -0.000010 0.000152 16 N -0.001055 0.003696 0.000006 0.000006 0.003696 17 C -0.003513 0.000152 -0.000010 0.000170 -0.037610 18 H 0.006271 -0.000004 0.000000 -0.000023 0.000130 19 H -0.000028 0.000015 0.000000 0.000239 -0.002680 20 H -0.000180 -0.000170 0.000000 0.000000 -0.000170 21 H -0.000028 -0.002680 0.000239 0.000000 0.000015 22 H 0.006268 0.000128 -0.000023 0.000000 -0.000004 23 C 0.356931 -0.033960 0.000068 0.000068 -0.033960 24 H -0.032976 -0.004655 0.000001 0.000001 -0.004654 25 H 0.595673 0.000133 -0.000002 -0.000002 0.000133 26 H 0.000133 0.597410 0.002467 0.000003 -0.000127 27 H -0.000002 0.002467 0.588400 0.000023 0.000003 28 H -0.000002 0.000003 0.000023 0.588399 0.002468 29 H 0.000133 -0.000127 0.000003 0.002468 0.597431 Mulliken charges: 1 1 C -0.213325 2 C 0.185901 3 C -0.252325 4 C 0.279300 5 C 0.279276 6 N -0.468992 7 C 0.028729 8 C 0.028731 9 N -0.468997 10 H 0.143340 11 H 0.143338 12 C -0.252313 13 C 0.185868 14 C -0.213357 15 C -0.107272 16 N -0.565353 17 C -0.107303 18 H 0.114147 19 H 0.145763 20 H 0.301430 21 H 0.145757 22 H 0.114159 23 C -0.278059 24 H 0.148821 25 H 0.133541 26 H 0.135961 27 H 0.138640 28 H 0.138640 29 H 0.135956 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.077369 2 C 0.185901 3 C -0.113685 4 C 0.279300 5 C 0.279276 6 N -0.468992 7 C 0.172067 8 C 0.172071 9 N -0.468997 12 C -0.113673 13 C 0.185868 14 C -0.077396 15 C 0.152643 16 N -0.263923 17 C 0.152607 23 C 0.004302 Electronic spatial extent (au): = 3508.7219 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6834 Y= 0.0000 Z= -0.0414 Tot= 2.6837 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.8895 YY= -93.7496 ZZ= -91.6980 XY= 0.0002 XZ= -0.9726 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5562 YY= -5.3039 ZZ= -3.2523 XY= 0.0002 XZ= -0.9726 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.0617 YYY= -0.0011 ZZZ= -10.2467 XYY= 24.3265 XXY= -0.0005 XXZ= -18.7511 XZZ= 13.6118 YZZ= -0.0016 YYZ= -1.0658 XYZ= 0.0045 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3193.6203 YYYY= -788.6773 ZZZZ= -363.5269 XXXY= 0.0089 XXXZ= -15.1389 YYYX= -0.0011 YYYZ= 0.0014 ZZZX= -38.0324 ZZZY= 0.0125 XXYY= -768.5617 XXZZ= -635.3773 YYZZ= -195.5147 XXYZ= 0.0233 YYXZ= -3.9866 ZZXY= -0.0027 N-N= 1.059774255764D+03 E-N=-3.667740842457D+03 KE= 6.611426038666D+02 B after Tr= 0.033414 0.080386 -0.014525 Rot= 0.999820 -0.004540 0.001627 -0.018364 Ang= -2.18 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 N,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 N,4,B8,5,A7,6,D6,0 H,8,B9,9,A8,4,D7,0 H,7,B10,8,A9,9,D8,0 C,5,B11,4,A10,9,D9,0 C,2,B12,3,A11,4,D10,0 C,13,B13,2,A12,3,D11,0 C,14,B14,13,A13,2,D12,0 N,15,B15,14,A14,13,D13,0 C,1,B16,2,A15,3,D14,0 H,17,B17,1,A16,2,D15,0 H,17,B18,1,A17,2,D16,0 H,16,B19,15,A18,14,D17,0 H,15,B20,14,A19,13,D18,0 H,15,B21,14,A20,13,D19,0 C,1,B22,2,A21,3,D20,0 H,23,B23,1,A22,2,D21,0 H,23,B24,1,A23,2,D22,0 H,14,B25,13,A24,2,D23,0 H,12,B26,13,A25,2,D24,0 H,3,B27,4,A26,5,D25,0 H,1,B28,2,A27,3,D26,0 Variables: B1=1.51960022 B2=1.36938408 B3=1.42418486 B4=1.43500654 B5=1.36235419 B6=1.31878705 B7=1.4172085 B8=1.36233336 B9=1.08939985 B10=1.08939946 B11=1.42420668 B12=1.43080743 B13=1.51961147 B14=1.54922366 B15=1.46363364 B16=1.5492752 B17=1.10782751 B18=1.09665678 B19=1.01574369 B20=1.09665285 B21=1.10780548 B22=1.54861539 B23=1.09587426 B24=1.09619603 B25=1.09464518 B26=1.08648324 B27=1.08648627 B28=1.09465656 A1=130.70097613 A2=118.8975873 A3=119.83691335 A4=120.96556546 A5=116.46701526 A6=122.56655712 A7=120.96637524 A8=117.29841048 A9=120.13588254 A10=119.83803869 A11=121.2656355 A12=108.03663974 A13=110.49358461 A14=109.7131179 A15=110.49390641 A16=107.69518414 A17=110.25357078 A18=110.88037996 A19=110.22632939 A20=107.70582144 A21=100.71203388 A22=111.16702765 A23=113.00441056 A24=113.84677853 A25=123.02922356 A26=118.073837 A27=113.83924878 D1=179.67142373 D2=0.25676794 D3=-179.62658359 D4=-0.24897634 D5=0.24096808 D6=0.01477566 D7=179.82406436 D8=-179.90614605 D9=179.65046355 D10=-0.26263176 D11=179.94637426 D12=85.21315387 D13=-47.19657872 D14=94.84603176 D15=171.60614365 D16=-71.48651762 D17=-177.70964185 D18=71.47638028 D19=-171.61972914 D20=-151.72068035 D21=73.07631394 D22=-164.69899504 D23=-150.72114754 D24=179.77714037 D25=179.79886033 D26=-29.206761 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C13H13N3\BESSELMAN\23-Jun-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C13H13N3 chantix\\ 0,1\C,-0.2205154138,0.0695061629,-0.0300814858\C,-0.0402430318,-0.0028 724034,1.4770509066\C,1.0923269472,-0.133006964,2.2357095816\C,0.97027 15246,-0.1677080997,3.6542302262\C,-0.3262513215,-0.0722799152,4.26182 03385\N,-0.4689546475,-0.0954543685,5.6164817892\C,0.6387524964,-0.214 1680905,6.3222375679\C,1.9191685092,-0.3086685597,5.7221672139\N,2.094 1694895,-0.2844095541,4.4152731459\H,2.8087296388,-0.4045915504,6.3436 749036\H,0.5400502847,-0.2368494454,7.4069193716\C,-1.4846435502,0.056 4696816,3.4433365858\C,-1.3329827317,0.0922339596,2.0828468713\C,-2.36 33828689,0.2271819366,0.9741162359\C,-2.7737691197,-1.1687957175,0.442 2107238\N,-1.5770918361,-1.975063778,0.1970195184\C,-0.5355409302,-1.3 335425671,-0.6066808529\H,-0.8075364222,-1.206073655,-1.6730072201\H,0 .3577564166,-1.9685963877,-0.5694977292\H,-1.8241957317,-2.8818963019, -0.1881164114\H,-3.3864995002,-1.6927093301,1.1856644817\H,-3.40246731 37,-1.0152877473,-0.4569037653\C,-1.5152700153,0.9137993289,-0.1248928 483\H,-1.3221177852,1.9636525176,0.1229798702\H,-1.9827575001,0.871417 7156,-1.1155012394\H,-3.2561103934,0.7895752881,1.2656627149\H,-2.4514 648651,0.1298059185,3.9335652813\H,2.0878094163,-0.2040871498,1.806274 2803\H,0.6349963848,0.503112932,-0.557677653\\Version=EM64L-G09RevD.01 \State=1-A\HF=-667.4582576\RMSD=5.352e-09\RMSF=1.850e-05\Dipole=-0.451 8039,-0.0886412,-0.9501932\Quadrupole=-2.0395061,-2.28452,4.3240261,0. 6577245,3.958964,1.1447839\PG=C01 [X(C13H13N3)]\\@ SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 1 hours 19 minutes 59.0 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 15:16:49 2019. 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-13362/385243/Gau-17905.chk" ---------------- C13H13N3 chantix ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2232073521,0.1069015237,-0.0261025524 C,0,-0.04293497,0.0345229574,1.4810298399 C,0,1.0896350089,-0.0956116032,2.2396885149 C,0,0.9675795863,-0.1303127388,3.6582091596 C,0,-0.3289432597,-0.0348845544,4.2657992718 N,0,-0.4716465858,-0.0580590077,5.6204607225 C,0,0.6360605581,-0.1767727297,6.3262165012 C,0,1.9164765709,-0.2712731989,5.7261461473 N,0,2.0914775512,-0.2470141933,4.4192520793 H,0,2.8060377006,-0.3671961896,6.3476538369 H,0,0.5373583465,-0.1994540846,7.410898305 C,0,-1.4873354885,0.0938650424,3.4473155191 C,0,-1.33567467,0.1296293204,2.0868258046 C,0,-2.3660748072,0.2645772974,0.9780951692 C,0,-2.776461058,-1.1314003567,0.4461896572 N,0,-1.5797837743,-1.9376684172,0.2009984518 C,0,-0.5382328685,-1.2961472063,-0.6027019196 H,0,-0.8102283605,-1.1686782942,-1.6690282867 H,0,0.3550644783,-1.9312010268,-0.5655187958 H,0,-1.8268876699,-2.8445009411,-0.184137478 H,0,-3.3891914385,-1.6553139693,1.189643415 H,0,-3.4051592519,-0.9778923865,-0.452924832 C,0,-1.5179619536,0.9511946897,-0.120913915 H,0,-1.3248097235,2.0010478784,0.1269588035 H,0,-1.9854494383,0.9088130765,-1.111522306 H,0,-3.2588023316,0.8269706489,1.2696416482 H,0,-2.4541568033,0.1672012793,3.9375442146 H,0,2.085117478,-0.1666917889,1.8102532137 H,0,0.6323044466,0.5405082928,-0.5536987196 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5196 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.5493 calculate D2E/DX2 analytically ! ! R3 R(1,23) 1.5486 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.0947 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3694 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.4308 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4242 calculate D2E/DX2 analytically ! ! R8 R(3,28) 1.0865 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.435 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.3623 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3624 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.4242 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3188 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4172 calculate D2E/DX2 analytically ! ! R15 R(7,11) 1.0894 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3188 calculate D2E/DX2 analytically ! ! R17 R(8,10) 1.0894 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.3694 calculate D2E/DX2 analytically ! ! R19 R(12,27) 1.0865 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.5196 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5492 calculate D2E/DX2 analytically ! ! R22 R(14,23) 1.5487 calculate D2E/DX2 analytically ! ! R23 R(14,26) 1.0946 calculate D2E/DX2 analytically ! ! R24 R(15,16) 1.4636 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.0967 calculate D2E/DX2 analytically ! ! R26 R(15,22) 1.1078 calculate D2E/DX2 analytically ! ! R27 R(16,17) 1.4637 calculate D2E/DX2 analytically ! ! R28 R(16,20) 1.0157 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.1078 calculate D2E/DX2 analytically ! ! R30 R(17,19) 1.0967 calculate D2E/DX2 analytically ! ! R31 R(23,24) 1.0959 calculate D2E/DX2 analytically ! ! R32 R(23,25) 1.0962 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 110.4939 calculate D2E/DX2 analytically ! ! A2 A(2,1,23) 100.712 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 113.8392 calculate D2E/DX2 analytically ! ! A4 A(17,1,23) 107.5143 calculate D2E/DX2 analytically ! ! A5 A(17,1,29) 109.7711 calculate D2E/DX2 analytically ! ! A6 A(23,1,29) 114.0764 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 130.701 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 108.0334 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 121.2656 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.8976 calculate D2E/DX2 analytically ! ! A11 A(2,3,28) 123.0269 calculate D2E/DX2 analytically ! ! A12 A(4,3,28) 118.0738 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.8369 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 119.1958 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 120.9664 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.9656 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.838 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 119.1954 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 116.467 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 122.5666 calculate D2E/DX2 analytically ! ! A21 A(6,7,11) 117.2975 calculate D2E/DX2 analytically ! ! A22 A(8,7,11) 120.1359 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 122.5656 calculate D2E/DX2 analytically ! ! A24 A(7,8,10) 120.136 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 117.2984 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 116.468 calculate D2E/DX2 analytically ! ! A27 A(5,12,13) 118.8974 calculate D2E/DX2 analytically ! ! A28 A(5,12,27) 118.0716 calculate D2E/DX2 analytically ! ! A29 A(13,12,27) 123.0292 calculate D2E/DX2 analytically ! ! A30 A(2,13,12) 121.2634 calculate D2E/DX2 analytically ! ! A31 A(2,13,14) 108.0366 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 130.7 calculate D2E/DX2 analytically ! ! A33 A(13,14,15) 110.4936 calculate D2E/DX2 analytically ! ! A34 A(13,14,23) 100.7076 calculate D2E/DX2 analytically ! ! A35 A(13,14,26) 113.8468 calculate D2E/DX2 analytically ! ! A36 A(15,14,23) 107.5124 calculate D2E/DX2 analytically ! ! A37 A(15,14,26) 109.7767 calculate D2E/DX2 analytically ! ! A38 A(23,14,26) 114.0686 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 109.7131 calculate D2E/DX2 analytically ! ! A40 A(14,15,21) 110.2263 calculate D2E/DX2 analytically ! ! A41 A(14,15,22) 107.7058 calculate D2E/DX2 analytically ! ! A42 A(16,15,21) 107.8916 calculate D2E/DX2 analytically ! ! A43 A(16,15,22) 113.852 calculate D2E/DX2 analytically ! ! A44 A(21,15,22) 107.4175 calculate D2E/DX2 analytically ! ! A45 A(15,16,17) 115.6172 calculate D2E/DX2 analytically ! ! A46 A(15,16,20) 110.8804 calculate D2E/DX2 analytically ! ! A47 A(17,16,20) 110.868 calculate D2E/DX2 analytically ! ! A48 A(1,17,16) 109.7103 calculate D2E/DX2 analytically ! ! A49 A(1,17,18) 107.6952 calculate D2E/DX2 analytically ! ! A50 A(1,17,19) 110.2536 calculate D2E/DX2 analytically ! ! A51 A(16,17,18) 113.844 calculate D2E/DX2 analytically ! ! A52 A(16,17,19) 107.8918 calculate D2E/DX2 analytically ! ! A53 A(18,17,19) 107.4131 calculate D2E/DX2 analytically ! ! A54 A(1,23,14) 99.9446 calculate D2E/DX2 analytically ! ! A55 A(1,23,24) 111.167 calculate D2E/DX2 analytically ! ! A56 A(1,23,25) 113.0044 calculate D2E/DX2 analytically ! ! A57 A(14,23,24) 111.1455 calculate D2E/DX2 analytically ! ! A58 A(14,23,25) 112.9911 calculate D2E/DX2 analytically ! ! A59 A(24,23,25) 108.4577 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 94.846 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,13) -85.2132 calculate D2E/DX2 analytically ! ! D3 D(23,1,2,3) -151.7207 calculate D2E/DX2 analytically ! ! D4 D(23,1,2,13) 28.22 calculate D2E/DX2 analytically ! ! D5 D(29,1,2,3) -29.2068 calculate D2E/DX2 analytically ! ! D6 D(29,1,2,13) 150.734 calculate D2E/DX2 analytically ! ! D7 D(2,1,17,16) 47.2015 calculate D2E/DX2 analytically ! ! D8 D(2,1,17,18) 171.6061 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,19) -71.4865 calculate D2E/DX2 analytically ! ! D10 D(23,1,17,16) -61.8264 calculate D2E/DX2 analytically ! ! D11 D(23,1,17,18) 62.5783 calculate D2E/DX2 analytically ! ! D12 D(23,1,17,19) 179.4856 calculate D2E/DX2 analytically ! ! D13 D(29,1,17,16) 173.5617 calculate D2E/DX2 analytically ! ! D14 D(29,1,17,18) -62.0337 calculate D2E/DX2 analytically ! ! D15 D(29,1,17,19) 54.8736 calculate D2E/DX2 analytically ! ! D16 D(2,1,23,14) -44.3513 calculate D2E/DX2 analytically ! ! D17 D(2,1,23,24) 73.0763 calculate D2E/DX2 analytically ! ! D18 D(2,1,23,25) -164.699 calculate D2E/DX2 analytically ! ! D19 D(17,1,23,14) 71.3281 calculate D2E/DX2 analytically ! ! D20 D(17,1,23,24) -171.2443 calculate D2E/DX2 analytically ! ! D21 D(17,1,23,25) -49.0196 calculate D2E/DX2 analytically ! ! D22 D(29,1,23,14) -166.6994 calculate D2E/DX2 analytically ! ! D23 D(29,1,23,24) -49.2718 calculate D2E/DX2 analytically ! ! D24 D(29,1,23,25) 72.9529 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 179.6714 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,28) 0.1533 calculate D2E/DX2 analytically ! ! D27 D(13,2,3,4) -0.2626 calculate D2E/DX2 analytically ! ! D28 D(13,2,3,28) -179.7807 calculate D2E/DX2 analytically ! ! D29 D(1,2,13,12) -179.9527 calculate D2E/DX2 analytically ! ! D30 D(1,2,13,14) -0.001 calculate D2E/DX2 analytically ! ! D31 D(3,2,13,12) -0.0053 calculate D2E/DX2 analytically ! ! D32 D(3,2,13,14) 179.9464 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,5) 0.2568 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,9) -179.391 calculate D2E/DX2 analytically ! ! D35 D(28,3,4,5) 179.7989 calculate D2E/DX2 analytically ! ! D36 D(28,3,4,9) 0.1511 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) -179.6266 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,12) 0.0091 calculate D2E/DX2 analytically ! ! D39 D(9,4,5,6) 0.0148 calculate D2E/DX2 analytically ! ! D40 D(9,4,5,12) 179.6505 calculate D2E/DX2 analytically ! ! D41 D(3,4,9,8) 179.8766 calculate D2E/DX2 analytically ! ! D42 D(5,4,9,8) 0.2329 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,7) -0.249 calculate D2E/DX2 analytically ! ! D44 D(12,5,6,7) -179.887 calculate D2E/DX2 analytically ! ! D45 D(4,5,12,13) -0.2729 calculate D2E/DX2 analytically ! ! D46 D(4,5,12,27) -179.8 calculate D2E/DX2 analytically ! ! D47 D(6,5,12,13) 179.3692 calculate D2E/DX2 analytically ! ! D48 D(6,5,12,27) -0.1578 calculate D2E/DX2 analytically ! ! D49 D(5,6,7,8) 0.241 calculate D2E/DX2 analytically ! ! D50 D(5,6,7,11) -179.8396 calculate D2E/DX2 analytically ! ! D51 D(6,7,8,9) 0.011 calculate D2E/DX2 analytically ! ! D52 D(6,7,8,10) 179.9356 calculate D2E/DX2 analytically ! ! D53 D(11,7,8,9) -179.9061 calculate D2E/DX2 analytically ! ! D54 D(11,7,8,10) 0.0184 calculate D2E/DX2 analytically ! ! D55 D(7,8,9,4) -0.2494 calculate D2E/DX2 analytically ! ! D56 D(10,8,9,4) 179.8241 calculate D2E/DX2 analytically ! ! D57 D(5,12,13,2) 0.2749 calculate D2E/DX2 analytically ! ! D58 D(5,12,13,14) -179.6645 calculate D2E/DX2 analytically ! ! D59 D(27,12,13,2) 179.7771 calculate D2E/DX2 analytically ! ! D60 D(27,12,13,14) -0.1623 calculate D2E/DX2 analytically ! ! D61 D(2,13,14,15) 85.2132 calculate D2E/DX2 analytically ! ! D62 D(2,13,14,23) -28.2157 calculate D2E/DX2 analytically ! ! D63 D(2,13,14,26) -150.7211 calculate D2E/DX2 analytically ! ! D64 D(12,13,14,15) -94.8413 calculate D2E/DX2 analytically ! ! D65 D(12,13,14,23) 151.7299 calculate D2E/DX2 analytically ! ! D66 D(12,13,14,26) 29.2244 calculate D2E/DX2 analytically ! ! D67 D(13,14,15,16) -47.1966 calculate D2E/DX2 analytically ! ! D68 D(13,14,15,21) 71.4764 calculate D2E/DX2 analytically ! ! D69 D(13,14,15,22) -171.6197 calculate D2E/DX2 analytically ! ! D70 D(23,14,15,16) 61.825 calculate D2E/DX2 analytically ! ! D71 D(23,14,15,21) -179.502 calculate D2E/DX2 analytically ! ! D72 D(23,14,15,22) -62.5981 calculate D2E/DX2 analytically ! ! D73 D(26,14,15,16) -173.5703 calculate D2E/DX2 analytically ! ! D74 D(26,14,15,21) -54.8974 calculate D2E/DX2 analytically ! ! D75 D(26,14,15,22) 62.0065 calculate D2E/DX2 analytically ! ! D76 D(13,14,23,1) 44.3491 calculate D2E/DX2 analytically ! ! D77 D(13,14,23,24) -73.0946 calculate D2E/DX2 analytically ! ! D78 D(13,14,23,25) 164.7064 calculate D2E/DX2 analytically ! ! D79 D(15,14,23,1) -71.3273 calculate D2E/DX2 analytically ! ! D80 D(15,14,23,24) 171.229 calculate D2E/DX2 analytically ! ! D81 D(15,14,23,25) 49.03 calculate D2E/DX2 analytically ! ! D82 D(26,14,23,1) 166.6995 calculate D2E/DX2 analytically ! ! D83 D(26,14,23,24) 49.2558 calculate D2E/DX2 analytically ! ! D84 D(26,14,23,25) -72.9432 calculate D2E/DX2 analytically ! ! D85 D(14,15,16,17) -50.4285 calculate D2E/DX2 analytically ! ! D86 D(14,15,16,20) -177.7096 calculate D2E/DX2 analytically ! ! D87 D(21,15,16,17) -170.5337 calculate D2E/DX2 analytically ! ! D88 D(21,15,16,20) 62.1852 calculate D2E/DX2 analytically ! ! D89 D(22,15,16,17) 70.3456 calculate D2E/DX2 analytically ! ! D90 D(22,15,16,20) -56.9356 calculate D2E/DX2 analytically ! ! D91 D(15,16,17,1) 50.4264 calculate D2E/DX2 analytically ! ! D92 D(15,16,17,18) -70.3265 calculate D2E/DX2 analytically ! ! D93 D(15,16,17,19) 170.563 calculate D2E/DX2 analytically ! ! D94 D(20,16,17,1) 177.7138 calculate D2E/DX2 analytically ! ! D95 D(20,16,17,18) 56.9608 calculate D2E/DX2 analytically ! ! D96 D(20,16,17,19) -62.1496 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 -0.223207 0.106902 -0.026103 2 6 0 -0.042935 0.034523 1.481030 3 6 0 1.089635 -0.095612 2.239689 4 6 0 0.967580 -0.130313 3.658209 5 6 0 -0.328943 -0.034885 4.265799 6 7 0 -0.471647 -0.058059 5.620461 7 6 0 0.636061 -0.176773 6.326217 8 6 0 1.916477 -0.271273 5.726146 9 7 0 2.091478 -0.247014 4.419252 10 1 0 2.806038 -0.367196 6.347654 11 1 0 0.537358 -0.199454 7.410898 12 6 0 -1.487335 0.093865 3.447316 13 6 0 -1.335675 0.129629 2.086826 14 6 0 -2.366075 0.264577 0.978095 15 6 0 -2.776461 -1.131400 0.446190 16 7 0 -1.579784 -1.937668 0.200998 17 6 0 -0.538233 -1.296147 -0.602702 18 1 0 -0.810228 -1.168678 -1.669028 19 1 0 0.355064 -1.931201 -0.565519 20 1 0 -1.826888 -2.844501 -0.184137 21 1 0 -3.389191 -1.655314 1.189643 22 1 0 -3.405159 -0.977892 -0.452925 23 6 0 -1.517962 0.951195 -0.120914 24 1 0 -1.324810 2.001048 0.126959 25 1 0 -1.985449 0.908813 -1.111522 26 1 0 -3.258802 0.826971 1.269642 27 1 0 -2.454157 0.167201 3.937544 28 1 0 2.085117 -0.166692 1.810253 29 1 0 0.632304 0.540508 -0.553699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519600 0.000000 3 C 2.626476 1.369384 0.000000 4 C 3.879226 2.405914 1.424185 0.000000 5 C 4.295545 2.800278 2.474101 1.435007 0.000000 6 N 5.654433 4.162602 3.724061 2.434548 1.362354 7 C 6.416445 4.897092 4.112424 2.688927 2.279624 8 C 6.148953 4.685490 3.587466 2.279614 2.688941 9 N 5.024361 3.642544 2.403562 1.362333 2.434540 10 H 7.072896 5.653499 4.460401 3.266367 3.777917 11 H 7.482065 5.962787 5.201654 3.777902 3.266376 12 C 3.696326 2.440511 2.852199 2.474134 1.424207 13 C 2.388005 1.430807 2.440538 2.800321 2.405930 14 C 2.371741 2.388063 3.696388 4.295602 3.879250 15 C 2.876727 3.146814 4.385909 5.033596 4.667131 16 N 2.464171 2.808901 3.830826 4.659174 4.659162 17 C 1.549275 2.521496 3.488613 4.667119 5.033576 18 H 2.161227 3.458222 4.476496 5.711240 6.061295 19 H 2.186145 2.865456 3.431934 4.632305 5.235028 20 H 3.362669 3.774129 4.683741 5.471699 5.471720 21 H 3.821897 3.760038 4.857484 5.234587 4.631808 22 H 3.388772 4.008705 5.313357 6.061407 5.711281 23 C 1.548615 2.362671 3.669851 4.650736 4.650739 24 H 2.196530 2.709969 3.832643 4.718843 4.718768 25 H 2.219616 3.355454 4.657857 5.705305 5.705275 26 H 3.378208 3.318804 4.549841 4.948126 4.278297 27 H 4.548765 3.444714 3.938305 3.445986 2.159890 28 H 2.962333 2.162749 1.086486 2.159897 3.445979 29 H 1.094657 2.202746 2.901174 4.278151 4.947993 6 7 8 9 10 6 N 0.000000 7 C 1.318787 0.000000 8 C 2.399950 1.417209 0.000000 9 N 2.836937 2.399935 1.318782 0.000000 10 H 3.371586 2.178422 1.089400 2.060042 0.000000 11 H 2.060036 1.089399 2.178420 3.371572 2.511082 12 C 2.403594 3.587496 4.112461 3.724079 5.201691 13 C 3.642574 4.685516 4.897128 4.162625 5.962824 14 C 5.024392 6.148984 6.416492 5.654473 7.482115 15 C 5.765181 6.865226 7.116279 6.345407 8.159386 16 N 5.842215 6.747519 6.747441 5.842100 7.712534 17 C 6.345475 7.116310 6.865150 5.765074 7.768818 18 H 7.381379 8.185326 7.932771 6.807093 8.831022 19 H 6.516015 7.117092 6.691668 5.540718 7.499689 20 H 6.579840 7.454368 7.454242 6.579644 8.382442 21 H 5.540346 6.691272 7.116568 6.515475 8.163650 22 H 6.807173 7.932844 8.185355 7.381416 9.230373 23 C 5.922563 6.890400 6.890421 5.922573 7.891609 24 H 5.928438 6.857019 6.857133 5.928624 7.833871 25 H 6.967499 7.960576 7.960612 6.967549 8.956889 26 H 5.242246 6.461146 6.917375 6.300713 7.999658 27 H 2.610229 3.920908 4.742762 4.589816 5.810667 28 H 4.589828 4.742762 3.920918 2.610243 4.598688 29 H 6.300574 6.917206 6.461001 5.242100 7.292305 11 12 13 14 15 11 H 0.000000 12 C 4.460427 0.000000 13 C 5.653521 1.369384 0.000000 14 C 7.072921 2.626476 1.519611 0.000000 15 C 7.768983 3.488535 2.521458 1.549224 0.000000 16 N 7.712739 3.830698 2.808853 2.464147 1.463634 17 C 8.159499 4.385838 3.146794 2.876767 2.477293 18 H 9.230409 5.313141 4.008508 3.388531 2.888184 19 H 8.164276 4.857795 3.760393 3.822144 3.386693 20 H 8.382750 4.683667 3.774124 3.362718 2.057599 21 H 7.499422 3.431292 2.864942 2.185750 1.096653 22 H 8.831145 4.476448 3.458281 2.161306 1.107805 23 C 7.891548 3.669906 2.362692 1.548728 2.498525 24 H 7.833623 3.832562 2.709872 2.196360 3.467194 25 H 8.956811 4.657817 3.355408 2.219553 2.686008 26 H 7.292422 2.901345 2.202838 1.094645 2.178519 27 H 4.598672 1.086483 2.162770 2.962360 3.738957 28 H 5.810668 3.938310 3.444723 4.548801 5.140650 29 H 7.999460 4.549778 3.318755 3.378285 3.926161 16 17 18 19 20 16 N 0.000000 17 C 1.463664 0.000000 18 H 2.163461 1.107828 0.000000 19 H 2.081160 1.096657 1.776818 0.000000 20 H 1.015744 2.057481 2.459040 2.395931 0.000000 21 H 2.081129 3.386660 3.880705 4.144413 2.396296 22 H 2.163511 2.888423 2.872103 3.880819 2.459149 23 C 2.907401 2.498506 2.718714 3.466137 3.808771 24 H 3.947655 3.467363 3.679338 4.331753 4.881414 25 H 3.160654 2.686109 2.451107 3.720458 3.869438 26 H 3.406513 3.926168 4.314384 4.902587 4.200423 27 H 4.376846 5.140621 5.993391 5.707240 5.143158 28 H 4.376935 3.738982 4.635990 3.427954 5.143155 29 H 3.406503 2.178500 2.499236 2.487237 4.200296 21 22 23 24 25 21 H 0.000000 22 H 1.776847 0.000000 23 C 3.465970 2.719030 0.000000 24 H 4.331276 3.679430 1.095874 0.000000 25 H 3.720296 2.451323 1.096196 1.778555 0.000000 26 H 2.486994 2.499237 2.231502 2.534661 2.701494 27 H 3.427362 4.635932 4.238182 4.377097 5.124719 28 H 5.706944 5.993593 4.238072 4.377234 5.124744 29 H 4.902378 4.314720 2.231504 2.535107 2.701750 26 27 28 29 26 H 0.000000 27 H 2.863644 0.000000 28 H 5.462335 5.024128 0.000000 29 H 4.306663 5.462313 2.863401 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 2.073231 -1.185824 0.597778 2 6 0 0.642586 -0.715381 0.394994 3 6 0 -0.516510 -1.426085 0.231868 4 6 0 -1.740624 -0.717503 0.065252 5 6 0 -1.740612 0.717504 0.065189 6 7 0 -2.899126 1.418469 -0.084815 7 6 0 -4.000690 0.708589 -0.232557 8 6 0 -4.000658 -0.708620 -0.232749 9 7 0 -2.899083 -1.418468 -0.084986 10 1 0 -4.934588 -1.255561 -0.356931 11 1 0 -4.934685 1.255520 -0.356291 12 6 0 -0.516455 1.426115 0.231549 13 6 0 0.642619 0.715427 0.394890 14 6 0 2.073268 1.185917 0.597629 15 6 0 2.823962 1.238589 -0.756541 16 7 0 2.588741 -0.000067 -1.499928 17 6 0 2.823933 -1.238704 -0.756439 18 1 0 3.892661 -1.435968 -0.541523 19 1 0 2.452119 -2.072306 -1.364319 20 1 0 3.103769 -0.000226 -2.375418 21 1 0 2.451691 2.072108 -1.364249 22 1 0 3.892663 1.436134 -0.541861 23 6 0 2.654253 0.000015 1.406734 24 1 0 2.276205 0.000317 2.435336 25 1 0 3.749954 0.000133 1.439683 26 1 0 2.153504 2.153357 1.103467 27 1 0 -0.550080 2.512077 0.230307 28 1 0 -0.550092 -2.512051 0.230743 29 1 0 2.153337 -2.153306 1.103578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4212588 0.3568263 0.3236110 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 1059.7742557638 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= 3.25D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Initial guess from the checkpoint file: "/scratch/webmo-13362/385243/Gau-17905.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -667.458257637 A.U. after 1 cycles NFock= 1 Conv=0.49D-08 -V/T= 2.0096 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. 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= 3.19D+02 1.24D+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= 5.01D+01 1.43D+00. 87 vectors produced by pass 2 Test12= 1.31D-14 1.11D-09 XBig12= 5.30D-01 1.15D-01. 87 vectors produced by pass 3 Test12= 1.31D-14 1.11D-09 XBig12= 1.95D-03 6.23D-03. 87 vectors produced by pass 4 Test12= 1.31D-14 1.11D-09 XBig12= 3.20D-06 1.89D-04. 67 vectors produced by pass 5 Test12= 1.31D-14 1.11D-09 XBig12= 3.42D-09 9.47D-06. 13 vectors produced by pass 6 Test12= 1.31D-14 1.11D-09 XBig12= 3.07D-12 2.12D-07. 3 vectors produced by pass 7 Test12= 1.31D-14 1.11D-09 XBig12= 2.83D-15 6.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 518 with 90 vectors. Isotropic polarizability for W= 0.000000 153.53 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 -- -14.33805 -14.33805 -14.32000 -10.22487 -10.22449 Alpha occ. eigenvalues -- -10.22440 -10.22407 -10.21415 -10.21413 -10.19905 Alpha occ. eigenvalues -- -10.19903 -10.19551 -10.19508 -10.18883 -10.18835 Alpha occ. eigenvalues -- -10.18834 -0.96988 -0.91978 -0.90012 -0.85979 Alpha occ. eigenvalues -- -0.80683 -0.77354 -0.73561 -0.73466 -0.65792 Alpha occ. eigenvalues -- -0.65085 -0.64032 -0.60892 -0.60587 -0.55374 Alpha occ. eigenvalues -- -0.52871 -0.51043 -0.50460 -0.49712 -0.45566 Alpha occ. eigenvalues -- -0.44977 -0.44682 -0.43582 -0.43135 -0.42371 Alpha occ. eigenvalues -- -0.41677 -0.40453 -0.39628 -0.39321 -0.36882 Alpha occ. eigenvalues -- -0.34478 -0.34228 -0.33080 -0.32978 -0.31662 Alpha occ. eigenvalues -- -0.31132 -0.29808 -0.23905 -0.23732 -0.23436 Alpha occ. eigenvalues -- -0.21973 Alpha virt. eigenvalues -- -0.05902 -0.01453 0.01695 0.07711 0.08255 Alpha virt. eigenvalues -- 0.12109 0.12253 0.12704 0.12934 0.13752 Alpha virt. eigenvalues -- 0.15120 0.15207 0.16349 0.16481 0.17043 Alpha virt. eigenvalues -- 0.17840 0.18847 0.18893 0.19987 0.21131 Alpha virt. eigenvalues -- 0.21732 0.22551 0.23201 0.24436 0.25881 Alpha virt. eigenvalues -- 0.27378 0.28288 0.30066 0.31252 0.34015 Alpha virt. eigenvalues -- 0.35741 0.37063 0.38919 0.40229 0.47626 Alpha virt. eigenvalues -- 0.49533 0.50696 0.51343 0.52490 0.53384 Alpha virt. eigenvalues -- 0.53549 0.53975 0.54076 0.55365 0.55517 Alpha virt. eigenvalues -- 0.57181 0.58254 0.58975 0.60653 0.61339 Alpha virt. eigenvalues -- 0.62007 0.62384 0.62772 0.64325 0.64518 Alpha virt. eigenvalues -- 0.65550 0.65993 0.66453 0.68747 0.69229 Alpha virt. eigenvalues -- 0.70495 0.72969 0.75255 0.76328 0.76772 Alpha virt. eigenvalues -- 0.79752 0.80227 0.81324 0.81340 0.82277 Alpha virt. eigenvalues -- 0.83462 0.84493 0.85085 0.85301 0.85688 Alpha virt. eigenvalues -- 0.86803 0.87149 0.87594 0.89372 0.89536 Alpha virt. eigenvalues -- 0.90598 0.92612 0.92897 0.93741 0.94102 Alpha virt. eigenvalues -- 0.94456 0.94883 0.97095 0.98225 1.03457 Alpha virt. eigenvalues -- 1.03959 1.06488 1.08023 1.08527 1.11454 Alpha virt. eigenvalues -- 1.13836 1.17415 1.19359 1.21153 1.24017 Alpha virt. eigenvalues -- 1.24425 1.25506 1.26150 1.31835 1.35574 Alpha virt. eigenvalues -- 1.37265 1.39766 1.41125 1.43491 1.44570 Alpha virt. eigenvalues -- 1.47825 1.48624 1.49583 1.50294 1.51403 Alpha virt. eigenvalues -- 1.53671 1.53945 1.58143 1.61857 1.62781 Alpha virt. eigenvalues -- 1.65622 1.67111 1.69239 1.74424 1.75970 Alpha virt. eigenvalues -- 1.76276 1.81012 1.81688 1.81768 1.83277 Alpha virt. eigenvalues -- 1.83554 1.84347 1.85134 1.87253 1.87432 Alpha virt. eigenvalues -- 1.88490 1.90189 1.95238 1.98196 1.98838 Alpha virt. eigenvalues -- 1.99325 2.01406 2.05473 2.07518 2.08154 Alpha virt. eigenvalues -- 2.09204 2.09499 2.12922 2.13845 2.14401 Alpha virt. eigenvalues -- 2.15781 2.17543 2.18936 2.21026 2.22933 Alpha virt. eigenvalues -- 2.25551 2.28725 2.30233 2.30785 2.33426 Alpha virt. eigenvalues -- 2.34442 2.35278 2.35898 2.38722 2.40816 Alpha virt. eigenvalues -- 2.41373 2.42854 2.44435 2.46191 2.49799 Alpha virt. eigenvalues -- 2.49824 2.53707 2.56128 2.60275 2.63638 Alpha virt. eigenvalues -- 2.65693 2.66679 2.69086 2.72230 2.72707 Alpha virt. eigenvalues -- 2.74680 2.75447 2.75907 2.79641 2.81325 Alpha virt. eigenvalues -- 2.82107 2.82151 2.92900 2.95778 2.97024 Alpha virt. eigenvalues -- 3.09576 3.12184 3.43032 3.46067 3.94417 Alpha virt. eigenvalues -- 3.97008 4.08473 4.12612 4.14124 4.23673 Alpha virt. eigenvalues -- 4.27523 4.29029 4.33892 4.44173 4.46257 Alpha virt. eigenvalues -- 4.50776 4.56489 4.63978 4.68822 4.84682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.178412 0.327007 -0.071572 0.005905 -0.000227 0.000001 2 C 0.327007 4.761267 0.493243 0.005858 -0.034947 0.000077 3 C -0.071572 0.493243 5.267785 0.399765 -0.040780 0.007635 4 C 0.005905 0.005858 0.399765 4.799137 0.386180 -0.064685 5 C -0.000227 -0.034947 -0.040780 0.386180 4.799170 0.381671 6 N 0.000001 0.000077 0.007635 -0.064685 0.381671 6.836751 7 C 0.000000 0.000034 0.000932 -0.027153 -0.067678 0.491908 8 C 0.000002 -0.000186 0.005071 -0.067681 -0.027155 -0.037099 9 N -0.000098 0.003695 -0.068602 0.381679 -0.064688 -0.036106 10 H 0.000000 -0.000001 -0.000218 0.005158 0.000688 0.003865 11 H 0.000000 0.000000 0.000028 0.000688 0.005158 -0.052173 12 C 0.014028 -0.033733 -0.061988 -0.040774 0.399775 -0.068599 13 C -0.062639 0.520194 -0.033736 -0.034950 0.005855 0.003695 14 C -0.052072 -0.062643 0.014026 -0.000227 0.005904 -0.000098 15 C -0.011121 -0.012986 -0.000371 0.000055 -0.000141 0.000001 16 N -0.049444 0.002946 -0.000799 -0.000010 -0.000011 0.000000 17 C 0.352827 -0.037698 0.000092 -0.000141 0.000055 0.000000 18 H -0.048072 0.005879 -0.000119 0.000003 -0.000001 0.000000 19 H -0.022550 -0.005708 0.002067 -0.000026 0.000000 0.000000 20 H 0.005629 0.000028 -0.000012 -0.000001 -0.000001 0.000000 21 H 0.000050 -0.000346 0.000000 0.000000 -0.000026 0.000000 22 H -0.002224 0.001020 0.000014 -0.000001 0.000003 0.000000 23 C 0.352900 -0.059938 0.004214 -0.000211 -0.000211 0.000001 24 H -0.033178 0.000385 0.000030 -0.000018 -0.000018 0.000000 25 H -0.034388 0.005660 -0.000097 0.000002 0.000002 0.000000 26 H 0.004651 0.004741 -0.000162 0.000001 0.000045 0.000001 27 H -0.000155 0.004736 -0.000048 0.006085 -0.033983 0.002247 28 H -0.006390 -0.041815 0.339357 -0.033983 0.006085 -0.000099 29 H 0.366041 -0.032670 -0.003428 0.000045 0.000001 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000002 -0.000098 0.000000 0.000000 0.014028 2 C 0.000034 -0.000186 0.003695 -0.000001 0.000000 -0.033733 3 C 0.000932 0.005071 -0.068602 -0.000218 0.000028 -0.061988 4 C -0.027153 -0.067681 0.381679 0.005158 0.000688 -0.040774 5 C -0.067678 -0.027155 -0.064688 0.000688 0.005158 0.399775 6 N 0.491908 -0.037099 -0.036106 0.003865 -0.052173 -0.068599 7 C 4.865723 0.434394 -0.037101 -0.058541 0.363749 0.005070 8 C 0.434394 4.865717 0.491914 0.363750 -0.058541 0.000931 9 N -0.037101 0.491914 6.836748 -0.052172 0.003865 0.007635 10 H -0.058541 0.363750 -0.052172 0.592452 0.001684 0.000028 11 H 0.363749 -0.058541 0.003865 0.001684 0.592455 -0.000218 12 C 0.005070 0.000931 0.007635 0.000028 -0.000218 5.267749 13 C -0.000186 0.000034 0.000077 0.000000 -0.000001 0.493243 14 C 0.000002 0.000000 0.000001 0.000000 0.000000 -0.071573 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000089 16 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000799 17 C 0.000000 0.000000 0.000001 0.000000 0.000000 -0.000371 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000014 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000012 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.002070 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000119 23 C 0.000000 0.000000 0.000001 0.000000 0.000000 0.004215 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000029 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000097 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.003426 27 H 0.000099 0.000019 -0.000099 -0.000001 -0.000032 0.339357 28 H 0.000019 0.000099 0.002246 -0.000032 -0.000001 -0.000048 29 H 0.000000 0.000000 0.000001 0.000000 0.000000 -0.000162 13 14 15 16 17 18 1 C -0.062639 -0.052072 -0.011121 -0.049444 0.352827 -0.048072 2 C 0.520194 -0.062643 -0.012986 0.002946 -0.037698 0.005879 3 C -0.033736 0.014026 -0.000371 -0.000799 0.000092 -0.000119 4 C -0.034950 -0.000227 0.000055 -0.000010 -0.000141 0.000003 5 C 0.005855 0.005904 -0.000141 -0.000011 0.000055 -0.000001 6 N 0.003695 -0.000098 0.000001 0.000000 0.000000 0.000000 7 C -0.000186 0.000002 0.000000 0.000000 0.000000 0.000000 8 C 0.000034 0.000000 0.000000 0.000000 0.000000 0.000000 9 N 0.000077 0.000001 0.000000 0.000000 0.000001 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.493243 -0.071573 0.000089 -0.000799 -0.000371 0.000014 13 C 4.761324 0.327001 -0.037703 0.002950 -0.012991 0.001021 14 C 0.327001 5.178478 0.352848 -0.049444 -0.011124 -0.002225 15 C -0.037703 0.352848 4.926756 0.327788 -0.048614 -0.001384 16 N 0.002950 -0.049444 0.327788 6.883310 0.327759 -0.051504 17 C -0.012991 -0.011124 -0.048614 0.327759 4.926827 0.353965 18 H 0.001021 -0.002225 -0.001384 -0.051504 0.353965 0.679147 19 H -0.000346 0.000050 0.005088 -0.041855 0.370586 -0.048176 20 H 0.000028 0.005629 -0.035960 0.313329 -0.035970 -0.004234 21 H -0.005716 -0.022578 0.370578 -0.041865 0.005089 -0.000328 22 H 0.005879 -0.048054 0.353969 -0.051497 -0.001384 0.007274 23 C -0.059945 0.352888 -0.045728 -0.011811 -0.045707 -0.011761 24 H 0.000383 -0.033195 0.004917 -0.000039 0.004915 -0.000018 25 H 0.005660 -0.034395 -0.003512 -0.001055 -0.003513 0.006271 26 H -0.032661 0.366049 -0.037607 0.003696 0.000152 -0.000004 27 H -0.041818 -0.006389 0.000169 0.000006 -0.000010 0.000000 28 H 0.004736 -0.000155 -0.000010 0.000006 0.000170 -0.000023 29 H 0.004743 0.004652 0.000152 0.003696 -0.037610 0.000130 19 20 21 22 23 24 1 C -0.022550 0.005629 0.000050 -0.002224 0.352900 -0.033178 2 C -0.005708 0.000028 -0.000346 0.001020 -0.059938 0.000385 3 C 0.002067 -0.000012 0.000000 0.000014 0.004214 0.000030 4 C -0.000026 -0.000001 0.000000 -0.000001 -0.000211 -0.000018 5 C 0.000000 -0.000001 -0.000026 0.000003 -0.000211 -0.000018 6 N 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 N 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 -0.000012 0.002070 -0.000119 0.004215 0.000029 13 C -0.000346 0.000028 -0.005716 0.005879 -0.059945 0.000383 14 C 0.000050 0.005629 -0.022578 -0.048054 0.352888 -0.033195 15 C 0.005088 -0.035960 0.370578 0.353969 -0.045728 0.004917 16 N -0.041855 0.313329 -0.041865 -0.051497 -0.011811 -0.000039 17 C 0.370586 -0.035970 0.005089 -0.001384 -0.045707 0.004915 18 H -0.048176 -0.004234 -0.000328 0.007274 -0.011761 -0.000018 19 H 0.595156 -0.002500 -0.000146 -0.000328 0.005543 -0.000163 20 H -0.002500 0.459739 -0.002499 -0.004234 0.000104 0.000023 21 H -0.000146 -0.002499 0.595202 -0.048172 0.005548 -0.000163 22 H -0.000328 -0.004234 -0.048172 0.679102 -0.011757 -0.000018 23 C 0.005543 0.000104 0.005548 -0.011757 5.143187 0.367379 24 H -0.000163 0.000023 -0.000163 -0.000018 0.367379 0.582213 25 H -0.000028 -0.000180 -0.000028 0.006268 0.356931 -0.032976 26 H 0.000015 -0.000170 -0.002680 0.000128 -0.033960 -0.004655 27 H 0.000000 0.000000 0.000239 -0.000023 0.000068 0.000001 28 H 0.000239 0.000000 0.000000 0.000000 0.000068 0.000001 29 H -0.002680 -0.000170 0.000015 -0.000004 -0.033960 -0.004654 25 26 27 28 29 1 C -0.034388 0.004651 -0.000155 -0.006390 0.366041 2 C 0.005660 0.004741 0.004736 -0.041815 -0.032670 3 C -0.000097 -0.000162 -0.000048 0.339357 -0.003428 4 C 0.000002 0.000001 0.006085 -0.033983 0.000045 5 C 0.000002 0.000045 -0.033983 0.006085 0.000001 6 N 0.000000 0.000001 0.002247 -0.000099 0.000000 7 C 0.000000 0.000000 0.000099 0.000019 0.000000 8 C 0.000000 0.000000 0.000019 0.000099 0.000000 9 N 0.000000 0.000000 -0.000099 0.002246 0.000001 10 H 0.000000 0.000000 -0.000001 -0.000032 0.000000 11 H 0.000000 0.000000 -0.000032 -0.000001 0.000000 12 C -0.000097 -0.003426 0.339357 -0.000048 -0.000162 13 C 0.005660 -0.032661 -0.041818 0.004736 0.004743 14 C -0.034395 0.366049 -0.006389 -0.000155 0.004652 15 C -0.003512 -0.037607 0.000169 -0.000010 0.000152 16 N -0.001055 0.003696 0.000006 0.000006 0.003696 17 C -0.003513 0.000152 -0.000010 0.000170 -0.037610 18 H 0.006271 -0.000004 0.000000 -0.000023 0.000130 19 H -0.000028 0.000015 0.000000 0.000239 -0.002680 20 H -0.000180 -0.000170 0.000000 0.000000 -0.000170 21 H -0.000028 -0.002680 0.000239 0.000000 0.000015 22 H 0.006268 0.000128 -0.000023 0.000000 -0.000004 23 C 0.356931 -0.033960 0.000068 0.000068 -0.033960 24 H -0.032976 -0.004655 0.000001 0.000001 -0.004654 25 H 0.595673 0.000133 -0.000002 -0.000002 0.000133 26 H 0.000133 0.597410 0.002467 0.000003 -0.000127 27 H -0.000002 0.002467 0.588400 0.000023 0.000003 28 H -0.000002 0.000003 0.000023 0.588399 0.002468 29 H 0.000133 -0.000127 0.000003 0.002468 0.597431 Mulliken charges: 1 1 C -0.213326 2 C 0.185901 3 C -0.252324 4 C 0.279300 5 C 0.279276 6 N -0.468993 7 C 0.028730 8 C 0.028731 9 N -0.468996 10 H 0.143340 11 H 0.143338 12 C -0.252314 13 C 0.185868 14 C -0.213358 15 C -0.107272 16 N -0.565352 17 C -0.107303 18 H 0.114147 19 H 0.145763 20 H 0.301430 21 H 0.145757 22 H 0.114159 23 C -0.278059 24 H 0.148821 25 H 0.133541 26 H 0.135961 27 H 0.138640 28 H 0.138640 29 H 0.135956 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.077369 2 C 0.185901 3 C -0.113684 4 C 0.279300 5 C 0.279276 6 N -0.468993 7 C 0.172068 8 C 0.172071 9 N -0.468996 12 C -0.113674 13 C 0.185868 14 C -0.077396 15 C 0.152644 16 N -0.263922 17 C 0.152607 23 C 0.004302 APT charges: 1 1 C 0.114942 2 C 0.029376 3 C -0.028733 4 C 0.071514 5 C 0.071493 6 N -0.216878 7 C 0.095948 8 C 0.095956 9 N -0.216885 10 H -0.010416 11 H -0.010419 12 C -0.028725 13 C 0.029383 14 C 0.114938 15 C 0.355511 16 N -0.495278 17 C 0.355550 18 H -0.131921 19 H -0.048150 20 H 0.103496 21 H -0.048159 22 H -0.131884 23 C 0.057424 24 H -0.031092 25 H -0.049223 26 H -0.056407 27 H 0.032523 28 H 0.032522 29 H -0.056408 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058534 2 C 0.029376 3 C 0.003788 4 C 0.071514 5 C 0.071493 6 N -0.216878 7 C 0.085530 8 C 0.085540 9 N -0.216885 12 C 0.003798 13 C 0.029383 14 C 0.058531 15 C 0.175468 16 N -0.391782 17 C 0.175480 23 C -0.022891 Electronic spatial extent (au): = 3508.7219 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6834 Y= -0.0001 Z= -0.0414 Tot= 2.6837 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.8894 YY= -93.7496 ZZ= -91.6980 XY= 0.0003 XZ= -0.9726 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5562 YY= -5.3039 ZZ= -3.2523 XY= 0.0003 XZ= -0.9726 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.0619 YYY= -0.0011 ZZZ= -10.2467 XYY= 24.3265 XXY= -0.0006 XXZ= -18.7511 XZZ= 13.6118 YZZ= -0.0016 YYZ= -1.0658 XYZ= 0.0045 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3193.6196 YYYY= -788.6773 ZZZZ= -363.5270 XXXY= 0.0090 XXXZ= -15.1389 YYYX= -0.0011 YYYZ= 0.0014 ZZZX= -38.0323 ZZZY= 0.0125 XXYY= -768.5617 XXZZ= -635.3773 YYZZ= -195.5148 XXYZ= 0.0233 YYXZ= -3.9865 ZZXY= -0.0027 N-N= 1.059774255764D+03 E-N=-3.667740839744D+03 KE= 6.611426021134D+02 Exact polarizability: 233.877 0.000 140.381 11.655 0.001 86.338 Approx polarizability: 351.406 0.000 254.417 27.033 -0.001 131.725 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 --- -25.8237 -4.5918 -0.8341 0.0006 0.0007 0.0007 Low frequencies --- 73.3327 94.2775 181.2346 Diagonal vibrational polarizability: 7.1681000 3.2683894 15.6207837 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 -- 73.3308 94.1870 181.2344 Red. masses -- 4.6029 5.1991 5.2042 Frc consts -- 0.0146 0.0272 0.1007 IR Inten -- 1.1470 0.0007 0.1740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 0.00 0.05 0.09 -0.01 0.00 -0.10 2 6 -0.02 0.00 -0.15 0.01 0.04 0.00 -0.02 0.00 -0.06 3 6 -0.02 0.00 -0.15 0.03 0.03 -0.09 -0.06 0.00 0.16 4 6 -0.03 0.00 -0.08 0.02 0.02 -0.10 -0.07 0.00 0.20 5 6 -0.03 0.00 -0.08 -0.02 0.02 0.10 -0.07 0.00 0.20 6 7 -0.05 0.00 0.04 -0.05 0.00 0.26 -0.06 0.00 0.08 7 6 -0.06 0.00 0.19 -0.03 -0.01 0.15 -0.03 0.00 -0.17 8 6 -0.06 0.00 0.19 0.03 -0.01 -0.15 -0.03 0.00 -0.17 9 7 -0.05 0.00 0.04 0.05 0.00 -0.26 -0.06 0.00 0.08 10 1 -0.08 0.00 0.30 0.06 -0.03 -0.30 0.00 0.00 -0.36 11 1 -0.08 0.00 0.30 -0.06 -0.03 0.30 0.00 0.00 -0.36 12 6 -0.02 0.00 -0.15 -0.03 0.03 0.09 -0.06 0.00 0.16 13 6 -0.02 0.00 -0.15 -0.01 0.04 0.00 -0.02 0.00 -0.06 14 6 -0.03 0.00 -0.02 0.00 0.05 -0.09 -0.01 0.00 -0.10 15 6 0.13 0.00 0.07 -0.03 -0.09 -0.12 0.10 0.02 -0.03 16 7 0.24 0.00 0.04 0.00 -0.17 0.00 0.27 0.00 -0.06 17 6 0.13 0.00 0.07 0.03 -0.09 0.12 0.10 -0.02 -0.03 18 1 0.10 -0.01 0.21 0.03 -0.04 0.16 0.06 -0.10 0.08 19 1 0.21 0.00 0.02 0.06 -0.16 0.21 0.12 0.01 -0.09 20 1 0.35 0.00 0.11 0.00 -0.24 0.00 0.43 0.00 0.04 21 1 0.21 0.00 0.02 -0.05 -0.16 -0.21 0.12 -0.01 -0.09 22 1 0.10 0.01 0.21 -0.03 -0.04 -0.16 0.06 0.10 0.08 23 6 -0.13 0.00 0.05 0.00 0.12 0.00 -0.03 0.00 -0.08 24 1 -0.25 0.00 0.00 0.00 0.21 0.00 -0.06 0.00 -0.09 25 1 -0.13 0.00 0.18 0.00 0.12 0.00 -0.03 0.00 -0.04 26 1 -0.09 0.00 -0.01 0.03 0.10 -0.19 -0.02 0.00 -0.09 27 1 -0.02 0.00 -0.12 -0.05 0.03 0.15 -0.07 0.00 0.20 28 1 -0.02 0.00 -0.12 0.05 0.03 -0.15 -0.07 0.00 0.20 29 1 -0.09 0.00 -0.01 -0.03 0.10 0.19 -0.02 0.00 -0.09 4 5 6 A A A Frequencies -- 211.5735 233.7832 269.9336 Red. masses -- 2.9142 4.6122 2.4285 Frc consts -- 0.0769 0.1485 0.1043 IR Inten -- 0.5571 0.0966 4.6928 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.01 0.03 -0.01 0.04 -0.01 0.00 0.02 2 6 0.02 -0.09 -0.04 -0.02 -0.10 0.11 -0.02 0.00 0.09 3 6 -0.01 -0.06 -0.07 -0.06 -0.09 0.24 -0.01 0.00 0.00 4 6 -0.01 -0.03 -0.01 -0.03 -0.06 0.05 -0.01 0.00 -0.05 5 6 0.01 -0.03 0.01 0.03 -0.06 -0.05 -0.01 0.00 -0.05 6 7 0.06 0.03 -0.03 0.06 0.01 0.12 -0.01 0.00 -0.05 7 6 0.03 0.09 -0.04 0.02 0.08 0.14 -0.03 0.00 0.04 8 6 -0.03 0.09 0.04 -0.02 0.08 -0.14 -0.03 0.00 0.04 9 7 -0.06 0.03 0.03 -0.06 0.01 -0.12 -0.01 0.00 -0.05 10 1 -0.06 0.12 0.09 -0.02 0.13 -0.33 -0.03 0.00 0.09 11 1 0.06 0.12 -0.09 0.02 0.13 0.33 -0.03 0.00 0.09 12 6 0.01 -0.06 0.07 0.06 -0.09 -0.24 -0.01 0.00 0.00 13 6 -0.02 -0.09 0.04 0.02 -0.10 -0.11 -0.02 0.00 0.09 14 6 -0.07 -0.02 -0.01 -0.03 -0.01 -0.04 -0.01 0.00 0.02 15 6 -0.19 0.05 -0.07 0.01 0.08 0.01 -0.08 0.08 -0.01 16 7 0.00 -0.03 0.00 0.00 0.10 0.00 0.19 0.00 0.04 17 6 0.19 0.05 0.07 -0.01 0.08 -0.01 -0.08 -0.08 -0.01 18 1 0.21 0.28 0.19 0.00 0.09 -0.03 -0.13 -0.37 -0.04 19 1 0.43 -0.05 0.07 0.00 0.10 -0.03 -0.30 0.04 -0.04 20 1 0.00 0.00 0.00 0.00 0.08 0.00 0.31 0.00 0.11 21 1 -0.43 -0.05 -0.07 0.00 0.10 0.03 -0.30 -0.04 -0.04 22 1 -0.21 0.28 -0.19 0.00 0.09 0.03 -0.13 0.37 -0.04 23 6 0.00 0.03 0.00 0.00 0.03 0.00 0.13 0.00 -0.09 24 1 0.00 0.04 0.00 0.00 0.05 0.00 0.34 0.00 -0.01 25 1 0.00 0.07 0.00 0.00 0.06 0.00 0.14 0.00 -0.31 26 1 -0.11 0.00 -0.03 -0.16 -0.01 -0.01 0.01 -0.01 0.05 27 1 0.04 -0.06 0.11 0.09 -0.09 -0.38 -0.01 0.00 -0.03 28 1 -0.04 -0.06 -0.11 -0.09 -0.09 0.38 -0.01 0.00 -0.03 29 1 0.11 0.00 0.03 0.16 -0.01 0.01 0.01 0.01 0.05 7 8 9 A A A Frequencies -- 323.9837 354.7083 389.0895 Red. masses -- 3.5200 3.4406 4.1051 Frc consts -- 0.2177 0.2551 0.3662 IR Inten -- 0.4408 0.0145 11.8107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.06 -0.09 0.00 -0.01 0.03 -0.02 0.04 2 6 0.00 0.03 -0.01 -0.02 0.00 -0.08 0.03 0.00 -0.04 3 6 -0.03 0.10 0.11 0.04 -0.03 -0.05 0.02 0.02 -0.20 4 6 0.02 0.13 0.06 0.08 0.00 0.05 -0.04 0.00 0.05 5 6 -0.02 0.13 -0.06 0.08 0.00 0.05 -0.04 0.00 0.05 6 7 -0.11 0.03 0.00 0.10 0.01 0.09 -0.07 -0.01 0.19 7 6 -0.06 -0.09 0.05 0.13 0.00 -0.03 -0.04 0.00 -0.12 8 6 0.06 -0.09 -0.05 0.13 0.00 -0.03 -0.04 0.00 -0.12 9 7 0.11 0.03 0.00 0.10 -0.01 0.09 -0.07 0.01 0.19 10 1 0.12 -0.17 -0.14 0.13 0.02 -0.09 -0.02 -0.01 -0.23 11 1 -0.12 -0.17 0.14 0.14 -0.02 -0.09 -0.02 0.01 -0.23 12 6 0.03 0.10 -0.11 0.04 0.03 -0.05 0.02 -0.02 -0.20 13 6 0.00 0.03 0.01 -0.02 0.00 -0.08 0.03 0.00 -0.04 14 6 0.02 -0.08 0.06 -0.09 0.00 -0.01 0.03 0.02 0.04 15 6 -0.13 0.00 -0.01 -0.14 0.06 0.00 0.01 0.03 0.05 16 7 0.00 -0.04 0.00 0.04 0.00 0.02 -0.06 0.00 0.14 17 6 0.13 0.00 0.01 -0.14 -0.06 0.00 0.01 -0.03 0.05 18 1 0.13 0.18 0.16 -0.17 -0.29 -0.07 0.02 -0.04 0.00 19 1 0.36 -0.06 -0.04 -0.34 0.03 -0.01 -0.01 0.00 0.02 20 1 0.00 0.02 0.00 0.14 0.00 0.08 -0.28 0.00 0.01 21 1 -0.36 -0.06 0.04 -0.34 -0.03 -0.01 -0.01 0.00 0.02 22 1 -0.13 0.18 -0.16 -0.17 0.29 -0.07 0.02 0.04 0.00 23 6 0.00 -0.16 0.00 -0.17 0.00 0.04 0.15 0.00 -0.06 24 1 0.00 -0.19 0.00 -0.33 0.00 -0.02 0.39 0.00 0.03 25 1 0.00 -0.19 0.00 -0.18 0.00 0.20 0.16 0.00 -0.31 26 1 0.10 -0.12 0.11 -0.14 0.00 0.00 0.01 -0.01 0.09 27 1 0.10 0.10 -0.15 0.04 0.03 -0.05 0.04 -0.02 -0.35 28 1 -0.10 0.10 0.15 0.04 -0.03 -0.05 0.04 0.02 -0.35 29 1 -0.10 -0.12 -0.11 -0.14 0.00 0.00 0.01 0.01 0.09 10 11 12 A A A Frequencies -- 422.6949 448.6223 472.9130 Red. masses -- 3.7195 3.3212 4.8705 Frc consts -- 0.3916 0.3938 0.6418 IR Inten -- 2.1479 1.0870 1.7215 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.01 0.02 0.05 0.05 0.02 0.12 0.08 -0.15 2 6 0.06 -0.16 0.03 -0.01 0.00 0.18 0.07 0.12 -0.10 3 6 -0.01 -0.03 -0.02 0.02 0.01 -0.10 0.10 0.02 0.07 4 6 0.06 0.13 0.00 -0.01 0.00 0.01 0.00 -0.09 0.09 5 6 -0.06 0.13 0.00 -0.01 0.00 0.01 0.00 -0.09 -0.09 6 7 -0.11 0.08 -0.01 -0.03 -0.01 0.05 0.05 -0.01 -0.02 7 6 -0.06 -0.02 -0.02 -0.03 0.00 -0.03 0.01 0.07 0.08 8 6 0.06 -0.02 0.02 -0.03 0.00 -0.03 -0.01 0.07 -0.08 9 7 0.11 0.08 0.01 -0.03 0.01 0.05 -0.05 -0.01 0.02 10 1 0.11 -0.11 0.05 -0.02 -0.01 -0.06 -0.01 0.11 -0.22 11 1 -0.11 -0.11 -0.05 -0.02 0.01 -0.06 0.01 0.11 0.22 12 6 0.01 -0.03 0.02 0.02 -0.01 -0.10 -0.10 0.02 -0.07 13 6 -0.06 -0.16 -0.03 -0.01 0.00 0.18 -0.07 0.12 0.10 14 6 -0.16 -0.01 -0.02 0.05 -0.05 0.02 -0.12 0.08 0.15 15 6 0.00 -0.05 0.08 -0.02 -0.07 -0.06 -0.10 -0.14 0.14 16 7 0.00 0.00 0.00 0.07 0.00 -0.22 0.00 -0.11 0.00 17 6 0.00 -0.05 -0.08 -0.02 0.07 -0.06 0.10 -0.14 -0.14 18 1 0.01 -0.17 -0.27 -0.02 0.06 -0.06 0.11 -0.19 -0.22 19 1 -0.20 0.00 -0.03 -0.04 0.00 0.04 0.00 -0.15 -0.08 20 1 0.00 0.06 0.00 0.50 0.00 0.03 0.00 0.11 0.00 21 1 0.20 0.00 0.03 -0.04 0.00 0.04 0.00 -0.15 0.08 22 1 -0.01 -0.17 0.27 -0.02 -0.06 -0.06 -0.11 -0.19 0.22 23 6 0.00 0.12 0.00 -0.03 0.00 0.14 0.00 0.06 0.00 24 1 0.00 0.03 0.00 -0.26 0.00 0.06 0.00 -0.20 0.00 25 1 0.00 0.31 0.00 -0.04 0.00 0.37 0.00 0.24 0.00 26 1 -0.32 0.03 -0.07 0.13 0.00 -0.08 -0.02 0.11 0.06 27 1 0.22 -0.02 0.05 0.05 -0.01 -0.36 -0.25 0.01 -0.08 28 1 -0.22 -0.02 -0.05 0.05 0.01 -0.36 0.25 0.01 0.08 29 1 0.32 0.03 0.07 0.13 0.00 -0.08 0.02 0.11 -0.06 13 14 15 A A A Frequencies -- 494.2321 506.0903 574.7509 Red. masses -- 2.3543 4.5678 2.5524 Frc consts -- 0.3388 0.6893 0.4968 IR Inten -- 0.7480 0.5380 57.3801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 -0.02 0.04 -0.02 -0.01 0.00 -0.05 -0.07 2 6 -0.09 0.00 0.07 0.03 0.00 -0.01 -0.03 -0.01 0.15 3 6 -0.03 -0.04 -0.05 0.03 0.01 -0.09 -0.02 0.00 0.00 4 6 0.01 -0.01 0.05 -0.04 0.00 0.28 0.00 0.00 -0.06 5 6 0.01 0.01 0.05 -0.04 0.00 0.28 0.00 0.00 -0.06 6 7 0.06 0.03 -0.02 0.01 -0.01 -0.21 0.00 0.02 0.04 7 6 0.09 0.00 0.02 -0.04 0.00 0.08 0.03 0.00 -0.01 8 6 0.09 0.00 0.02 -0.04 0.00 0.08 0.03 0.00 -0.01 9 7 0.06 -0.03 -0.02 0.01 0.01 -0.21 0.00 -0.02 0.04 10 1 0.07 0.03 -0.01 -0.01 -0.01 -0.08 0.01 0.02 0.04 11 1 0.07 -0.03 -0.01 -0.01 0.01 -0.08 0.01 -0.02 0.04 12 6 -0.03 0.04 -0.05 0.03 -0.01 -0.09 -0.02 0.00 0.00 13 6 -0.09 0.00 0.07 0.03 0.00 -0.01 -0.03 0.01 0.15 14 6 -0.11 -0.01 -0.02 0.04 0.02 -0.01 0.00 0.05 -0.07 15 6 0.02 -0.05 0.04 0.01 0.04 -0.02 0.07 0.04 -0.06 16 7 -0.01 0.00 -0.04 0.00 0.00 0.08 0.06 0.00 0.13 17 6 0.02 0.05 0.05 0.01 -0.04 -0.02 0.07 -0.04 -0.06 18 1 0.01 0.25 0.25 0.01 -0.14 -0.10 0.05 -0.10 -0.01 19 1 0.29 -0.04 0.00 -0.10 0.02 -0.04 0.08 0.03 -0.16 20 1 0.22 0.00 0.09 -0.30 0.00 -0.08 -0.67 0.00 -0.28 21 1 0.29 0.04 0.00 -0.10 -0.02 -0.04 0.08 -0.03 -0.16 22 1 0.01 -0.25 0.25 0.01 0.14 -0.10 0.05 0.10 -0.01 23 6 0.01 0.00 -0.13 -0.03 0.00 0.02 -0.11 0.00 -0.08 24 1 0.30 0.00 -0.02 -0.18 0.00 -0.03 -0.34 0.00 -0.16 25 1 0.02 0.00 -0.42 -0.04 0.00 0.18 -0.12 0.00 0.17 26 1 -0.09 -0.01 -0.02 0.03 0.01 0.02 0.06 0.02 -0.01 27 1 -0.02 0.04 -0.22 0.08 -0.01 -0.46 -0.01 0.00 -0.15 28 1 -0.02 -0.04 -0.22 0.08 0.01 -0.46 -0.01 0.00 -0.15 29 1 -0.09 0.01 -0.02 0.03 -0.01 0.02 0.06 -0.02 -0.01 16 17 18 A A A Frequencies -- 586.4800 611.1958 625.5516 Red. masses -- 3.5278 8.7256 5.9363 Frc consts -- 0.7149 1.9205 1.3687 IR Inten -- 0.1840 1.4780 0.2350 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.02 0.06 0.01 0.03 -0.03 -0.05 0.06 2 6 0.02 0.05 0.07 0.02 0.04 -0.04 0.09 0.03 0.03 3 6 0.04 0.01 0.11 -0.11 0.20 -0.01 0.23 -0.11 0.00 4 6 0.04 -0.03 -0.15 -0.19 -0.03 -0.01 0.17 -0.10 0.05 5 6 -0.04 -0.03 0.15 -0.19 0.03 -0.01 -0.17 -0.10 -0.05 6 7 -0.02 0.00 0.14 -0.02 0.41 -0.01 -0.13 0.09 -0.05 7 6 0.01 0.03 -0.19 0.21 0.05 0.03 -0.16 0.15 0.02 8 6 -0.01 0.03 0.19 0.21 -0.05 0.03 0.16 0.15 -0.02 9 7 0.02 0.00 -0.14 -0.02 -0.41 -0.01 0.13 0.09 0.05 10 1 -0.06 0.03 0.55 0.03 0.27 -0.01 0.23 0.05 -0.09 11 1 0.06 0.03 -0.55 0.03 -0.27 -0.01 -0.23 0.05 0.09 12 6 -0.04 0.01 -0.11 -0.11 -0.20 -0.01 -0.23 -0.11 0.00 13 6 -0.02 0.05 -0.07 0.02 -0.04 -0.04 -0.09 0.03 -0.03 14 6 -0.03 -0.01 0.02 0.06 -0.01 0.03 0.03 -0.05 -0.06 15 6 -0.04 -0.02 0.04 0.01 0.00 -0.02 0.05 0.05 -0.07 16 7 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 0.03 0.00 17 6 0.04 -0.02 -0.04 0.01 0.00 -0.02 -0.05 0.05 0.07 18 1 0.04 0.00 -0.03 0.02 -0.06 -0.11 -0.06 0.05 0.08 19 1 0.07 -0.03 -0.05 -0.10 0.01 0.03 -0.04 0.06 0.05 20 1 0.00 0.05 0.00 -0.03 0.00 -0.04 0.00 -0.10 0.00 21 1 -0.07 -0.03 0.05 -0.10 -0.01 0.03 0.04 0.06 -0.05 22 1 -0.04 0.00 0.03 0.02 0.06 -0.11 0.06 0.05 -0.08 23 6 0.00 -0.04 0.00 0.07 0.00 0.09 0.00 -0.13 0.00 24 1 0.00 -0.10 0.00 0.04 0.00 0.08 0.00 -0.04 0.00 25 1 0.00 0.03 0.00 0.07 0.00 0.11 0.00 -0.19 0.00 26 1 0.00 -0.02 0.04 0.04 0.01 0.00 0.13 -0.11 0.03 27 1 -0.09 0.01 -0.23 -0.16 -0.20 0.04 -0.37 -0.12 0.01 28 1 0.09 0.01 0.24 -0.16 0.20 0.04 0.37 -0.12 -0.01 29 1 0.00 -0.02 -0.04 0.04 -0.01 0.00 -0.13 -0.11 -0.03 19 20 21 A A A Frequencies -- 691.9840 730.3257 758.0532 Red. masses -- 2.4133 6.2854 4.4015 Frc consts -- 0.6809 1.9752 1.4902 IR Inten -- 32.8500 0.0997 22.2573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.11 0.03 0.13 -0.14 0.12 -0.10 0.04 0.00 2 6 -0.08 -0.01 -0.04 0.04 0.09 0.32 0.05 0.08 0.01 3 6 -0.04 -0.11 -0.01 0.08 0.15 -0.09 0.00 0.29 0.00 4 6 0.01 -0.02 0.01 -0.03 -0.01 -0.03 0.00 0.11 0.00 5 6 0.01 0.02 0.01 0.03 -0.01 0.03 0.00 -0.11 0.00 6 7 0.01 0.00 0.00 0.08 -0.05 -0.07 0.05 -0.12 0.01 7 6 0.02 -0.01 0.00 0.06 -0.01 0.08 0.01 0.00 0.00 8 6 0.02 0.01 0.00 -0.06 -0.01 -0.08 0.01 0.00 0.00 9 7 0.01 0.00 0.00 -0.08 -0.05 0.07 0.05 0.12 0.01 10 1 0.02 0.01 -0.01 -0.09 0.06 -0.17 0.06 -0.09 0.00 11 1 0.02 -0.01 -0.01 0.09 0.06 0.17 0.06 0.09 0.00 12 6 -0.04 0.11 -0.01 -0.08 0.15 0.09 0.00 -0.29 0.00 13 6 -0.08 0.01 -0.04 -0.04 0.09 -0.32 0.05 -0.08 0.01 14 6 -0.01 -0.11 0.03 -0.13 -0.14 -0.12 -0.10 -0.04 0.00 15 6 0.02 -0.08 -0.04 -0.05 -0.01 0.06 -0.04 -0.08 -0.01 16 7 0.11 0.00 0.00 0.00 0.04 0.00 0.09 0.00 -0.01 17 6 0.02 0.08 -0.04 0.05 -0.01 -0.06 -0.04 0.08 -0.01 18 1 0.00 -0.07 -0.04 0.08 0.01 -0.16 -0.07 0.05 0.14 19 1 -0.13 0.09 0.05 0.04 0.03 -0.10 0.01 0.06 0.00 20 1 -0.65 0.00 -0.43 0.00 0.10 0.00 -0.42 0.00 -0.30 21 1 -0.13 -0.09 0.05 -0.04 0.03 0.10 0.01 -0.06 0.00 22 1 0.00 0.07 -0.04 -0.08 0.01 0.16 -0.07 -0.05 0.14 23 6 0.08 0.00 0.14 0.00 -0.10 0.00 -0.02 0.00 0.04 24 1 0.27 0.00 0.21 0.00 -0.04 0.00 0.19 0.00 0.12 25 1 0.09 0.00 -0.08 0.00 0.15 0.00 -0.02 0.00 -0.20 26 1 -0.01 -0.04 -0.11 -0.15 -0.17 -0.07 -0.15 0.03 -0.13 27 1 -0.07 0.11 0.04 -0.20 0.15 0.20 -0.04 -0.30 0.01 28 1 -0.07 -0.11 0.04 0.20 0.15 -0.20 -0.04 0.30 0.01 29 1 -0.01 0.04 -0.11 0.15 -0.17 0.07 -0.15 -0.03 -0.13 22 23 24 A A A Frequencies -- 796.7368 807.7348 817.6727 Red. masses -- 4.6431 3.9249 4.1811 Frc consts -- 1.7366 1.5087 1.6470 IR Inten -- 0.3145 3.6997 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.12 0.13 -0.04 0.09 -0.06 0.00 0.00 -0.01 2 6 0.12 0.01 -0.22 0.09 0.04 0.02 -0.01 0.00 0.07 3 6 0.05 0.10 0.04 0.18 -0.02 0.03 0.00 0.00 -0.01 4 6 -0.03 0.02 0.05 0.02 -0.08 0.00 -0.04 0.00 0.31 5 6 0.03 0.02 -0.05 0.02 0.08 0.00 0.04 0.00 -0.31 6 7 0.04 -0.03 0.06 -0.08 0.11 -0.01 -0.02 0.00 0.14 7 6 0.07 -0.02 -0.03 -0.08 0.02 -0.01 0.02 0.00 -0.13 8 6 -0.07 -0.02 0.03 -0.08 -0.02 -0.01 -0.02 0.00 0.13 9 7 -0.04 -0.03 -0.06 -0.08 -0.11 -0.01 0.02 0.00 -0.14 10 1 -0.10 0.04 0.05 -0.11 0.03 0.00 -0.02 0.00 0.14 11 1 0.10 0.04 -0.05 -0.11 -0.03 0.00 0.02 0.00 -0.14 12 6 -0.05 0.10 -0.04 0.18 0.02 0.03 0.00 0.00 0.01 13 6 -0.12 0.01 0.22 0.09 -0.04 0.02 0.01 0.00 -0.07 14 6 -0.13 -0.12 -0.13 -0.04 -0.09 -0.06 0.00 0.00 0.01 15 6 0.01 0.06 -0.11 -0.09 -0.13 0.05 0.00 0.00 0.00 16 7 0.00 0.07 0.00 0.07 0.00 0.06 0.00 -0.01 0.00 17 6 -0.01 0.06 0.11 -0.09 0.13 0.05 0.00 0.00 0.00 18 1 0.02 -0.12 -0.23 -0.11 0.09 0.20 -0.01 0.02 0.03 19 1 -0.33 0.16 0.17 -0.05 0.10 0.07 0.03 -0.01 -0.01 20 1 0.00 -0.13 0.00 -0.18 0.00 -0.07 0.00 0.00 0.00 21 1 0.33 0.16 -0.17 -0.05 -0.10 0.07 -0.03 -0.01 0.01 22 1 -0.02 -0.12 0.23 -0.11 -0.09 0.20 0.01 0.02 -0.03 23 6 0.00 -0.10 0.00 -0.06 0.00 -0.10 0.00 0.01 0.00 24 1 0.00 0.06 0.00 -0.07 0.00 -0.11 0.00 -0.01 0.00 25 1 0.00 0.02 0.00 -0.07 0.00 -0.12 0.00 0.00 0.00 26 1 0.00 -0.17 -0.05 0.00 -0.05 -0.15 -0.02 0.01 0.00 27 1 -0.03 0.10 -0.20 0.47 0.03 0.03 -0.08 0.00 0.58 28 1 0.03 0.10 0.20 0.47 -0.03 0.04 0.09 0.00 -0.58 29 1 0.00 -0.17 0.05 0.00 0.05 -0.15 0.02 0.01 0.00 25 26 27 A A A Frequencies -- 836.8750 866.9638 868.1607 Red. masses -- 2.9221 2.5958 1.2429 Frc consts -- 1.2058 1.1495 0.5519 IR Inten -- 3.0048 0.0225 1.0223 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.13 -0.08 -0.09 -0.10 0.12 -0.01 0.00 -0.01 2 6 -0.04 -0.01 -0.01 -0.03 0.02 -0.06 0.00 0.01 -0.02 3 6 -0.08 0.02 0.01 -0.01 0.00 -0.01 0.00 0.00 0.05 4 6 -0.02 0.04 -0.01 0.00 -0.02 0.02 0.00 0.00 0.01 5 6 -0.02 -0.04 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 6 7 0.03 -0.05 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 7 6 0.04 -0.01 0.00 -0.04 0.02 -0.01 0.01 0.00 -0.07 8 6 0.04 0.01 0.00 0.03 0.02 0.01 0.01 0.00 -0.07 9 7 0.03 0.05 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 10 1 0.04 -0.01 0.08 0.05 0.00 0.00 -0.08 0.00 0.58 11 1 0.04 0.01 0.08 -0.05 0.00 -0.01 -0.08 0.00 0.58 12 6 -0.08 -0.02 0.01 0.01 0.00 0.01 0.00 0.00 0.05 13 6 -0.04 0.01 -0.01 0.03 0.02 0.06 0.00 -0.01 -0.02 14 6 0.12 -0.13 -0.08 0.09 -0.10 -0.12 -0.01 0.00 -0.01 15 6 -0.04 -0.10 0.08 -0.06 -0.06 0.10 0.01 0.01 0.00 16 7 -0.02 0.00 0.12 0.00 0.09 0.00 -0.01 0.00 0.00 17 6 -0.04 0.10 0.08 0.06 -0.06 -0.10 0.01 -0.01 0.00 18 1 -0.03 0.01 -0.04 0.07 0.02 -0.13 0.01 -0.02 -0.02 19 1 -0.18 0.11 0.15 0.14 0.02 -0.26 0.00 0.00 -0.01 20 1 0.19 0.00 0.24 0.00 0.26 0.00 0.03 0.00 0.02 21 1 -0.18 -0.11 0.15 -0.14 0.02 0.26 0.00 0.00 -0.01 22 1 -0.03 -0.01 -0.04 -0.07 0.02 0.13 0.01 0.02 -0.02 23 6 0.02 0.00 -0.12 0.00 0.13 0.00 0.02 0.00 0.04 24 1 -0.31 0.00 -0.25 0.00 0.54 0.00 0.05 0.00 0.05 25 1 0.01 0.00 0.20 0.00 0.12 0.00 0.02 0.00 0.00 26 1 0.31 -0.15 -0.07 0.26 -0.06 -0.22 -0.09 0.02 -0.04 27 1 -0.22 -0.02 -0.13 -0.01 -0.01 -0.12 0.08 0.00 -0.35 28 1 -0.22 0.02 -0.13 0.01 -0.01 0.12 0.08 0.00 -0.35 29 1 0.31 0.15 -0.07 -0.26 -0.06 0.22 -0.09 -0.02 -0.04 28 29 30 A A A Frequencies -- 900.7480 911.7815 918.9386 Red. masses -- 1.9800 1.7448 1.5038 Frc consts -- 0.9465 0.8546 0.7482 IR Inten -- 11.1979 14.6781 0.0113 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.09 0.00 0.09 0.01 0.00 0.02 -0.01 2 6 0.01 -0.01 0.01 -0.01 0.03 -0.02 -0.01 0.00 0.03 3 6 0.01 0.01 -0.05 0.00 0.02 0.09 0.02 0.00 -0.12 4 6 -0.01 0.00 0.04 0.01 0.00 -0.05 -0.01 0.00 0.07 5 6 -0.01 0.00 0.04 0.01 0.00 -0.05 0.01 0.00 -0.07 6 7 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.03 7 6 0.00 0.00 -0.04 -0.01 0.00 0.04 0.00 0.00 -0.03 8 6 0.00 0.00 -0.04 -0.01 0.00 0.04 0.00 0.00 0.03 9 7 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 10 1 -0.04 0.00 0.32 0.04 -0.01 -0.35 0.01 0.00 -0.06 11 1 -0.04 0.00 0.31 0.04 0.01 -0.35 -0.01 0.00 0.06 12 6 0.01 -0.01 -0.05 0.00 -0.01 0.09 -0.02 0.00 0.12 13 6 0.01 0.01 0.01 -0.01 -0.03 -0.02 0.01 0.00 -0.03 14 6 0.02 -0.06 0.09 0.00 -0.09 0.01 0.00 0.02 0.01 15 6 0.03 0.04 0.02 0.05 0.07 0.03 0.01 0.00 0.01 16 7 0.01 0.00 -0.11 -0.03 0.00 -0.06 0.00 -0.01 0.00 17 6 0.03 -0.04 0.02 0.05 -0.07 0.03 -0.01 0.00 -0.01 18 1 0.03 -0.06 -0.02 0.04 -0.11 -0.04 -0.01 0.02 0.03 19 1 -0.07 -0.10 0.17 -0.06 -0.10 0.13 0.02 -0.02 0.01 20 1 -0.21 0.00 -0.24 -0.07 0.00 -0.09 0.00 0.00 0.00 21 1 -0.07 0.10 0.17 -0.06 0.10 0.13 -0.02 -0.02 -0.01 22 1 0.03 0.06 -0.02 0.04 0.11 -0.04 0.01 0.02 -0.03 23 6 -0.12 0.00 -0.13 -0.03 0.00 -0.02 0.00 -0.02 0.00 24 1 -0.02 0.00 -0.09 0.01 0.00 -0.01 0.00 -0.08 0.00 25 1 -0.12 0.00 -0.22 -0.03 0.00 -0.08 0.00 -0.02 0.00 26 1 0.17 -0.19 0.31 -0.09 -0.14 0.13 -0.05 0.02 0.02 27 1 -0.05 -0.01 0.25 0.13 -0.01 -0.47 0.10 0.00 -0.67 28 1 -0.05 0.01 0.25 0.13 0.01 -0.47 -0.10 0.00 0.67 29 1 0.17 0.19 0.31 -0.09 0.14 0.13 0.05 0.02 -0.02 31 32 33 A A A Frequencies -- 945.3606 951.6314 967.5306 Red. masses -- 2.3938 6.0870 2.0536 Frc consts -- 1.2604 3.2478 1.1326 IR Inten -- 8.5985 18.8861 0.5095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.12 -0.08 -0.05 0.00 0.01 0.00 -0.09 -0.07 2 6 -0.04 0.08 0.04 0.06 0.00 0.01 0.05 -0.03 -0.02 3 6 0.02 0.02 -0.06 0.14 -0.12 0.02 0.03 0.05 0.01 4 6 0.01 -0.01 0.02 0.04 0.05 0.01 0.00 0.00 0.00 5 6 0.01 0.01 0.02 -0.04 0.05 -0.01 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.05 0.25 0.01 0.01 -0.03 0.00 7 6 0.00 0.01 -0.01 0.26 -0.20 0.04 0.00 0.01 0.00 8 6 0.00 -0.01 -0.01 -0.26 -0.20 -0.04 0.00 0.01 0.00 9 7 0.00 0.00 0.00 -0.05 0.25 -0.01 -0.01 -0.03 0.00 10 1 -0.01 -0.02 0.09 -0.26 -0.22 -0.02 -0.02 0.05 0.00 11 1 -0.01 0.02 0.09 0.26 -0.22 0.02 0.02 0.05 0.00 12 6 0.02 -0.02 -0.06 -0.14 -0.12 -0.02 -0.03 0.05 -0.01 13 6 -0.04 -0.08 0.04 -0.06 0.00 -0.01 -0.05 -0.03 0.02 14 6 -0.03 -0.12 -0.08 0.05 0.00 -0.01 0.00 -0.09 0.07 15 6 0.02 0.12 0.02 0.02 -0.02 0.03 0.13 0.01 0.00 16 7 -0.05 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 17 6 0.02 -0.12 0.02 -0.02 -0.02 -0.03 -0.13 0.00 0.00 18 1 0.00 -0.06 0.15 -0.02 0.07 0.08 -0.13 0.25 0.29 19 1 0.11 -0.15 0.01 0.13 -0.03 -0.10 0.28 -0.08 -0.13 20 1 -0.02 0.00 0.01 0.00 0.05 0.00 0.00 -0.19 0.00 21 1 0.11 0.15 0.01 -0.13 -0.04 0.10 -0.28 -0.08 0.13 22 1 0.00 0.06 0.15 0.02 0.07 -0.08 0.13 0.25 -0.29 23 6 0.15 0.00 0.03 0.00 0.03 0.00 0.00 0.13 0.00 24 1 -0.28 0.00 -0.13 0.00 0.11 0.00 0.00 0.05 0.00 25 1 0.14 0.00 0.44 0.00 -0.03 0.00 0.00 0.49 0.00 26 1 -0.28 -0.12 -0.04 0.17 0.00 -0.03 -0.07 -0.12 0.13 27 1 0.08 -0.01 0.33 -0.27 -0.12 -0.04 -0.03 0.06 -0.02 28 1 0.08 0.01 0.33 0.27 -0.12 0.04 0.03 0.06 0.02 29 1 -0.28 0.12 -0.04 -0.17 0.00 0.03 0.07 -0.12 -0.13 34 35 36 A A A Frequencies -- 978.4367 989.1673 1041.4640 Red. masses -- 1.4476 1.7409 1.6869 Frc consts -- 0.8165 1.0036 1.0780 IR Inten -- 0.0022 5.3401 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.05 -0.03 0.01 -0.07 -0.06 2 6 0.00 0.00 0.00 -0.02 0.03 0.04 -0.07 0.05 0.03 3 6 0.00 0.00 -0.01 0.02 0.02 -0.02 -0.03 -0.04 -0.01 4 6 -0.01 0.00 0.04 0.01 -0.01 0.01 -0.01 -0.02 0.00 5 6 0.01 0.00 -0.04 0.01 0.01 0.01 0.01 -0.02 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 7 6 -0.02 0.00 0.13 0.00 0.00 0.00 -0.01 -0.01 0.00 8 6 0.02 0.00 -0.13 0.00 0.00 0.00 0.01 -0.01 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.00 10 1 -0.09 0.00 0.68 0.00 -0.01 0.02 0.04 -0.07 0.00 11 1 0.09 0.00 -0.68 0.00 0.01 0.02 -0.04 -0.07 0.00 12 6 0.00 0.00 0.01 0.02 -0.02 -0.02 0.03 -0.04 0.01 13 6 0.00 0.00 0.00 -0.02 -0.03 0.04 0.07 0.05 -0.03 14 6 0.00 0.00 0.00 -0.01 -0.05 -0.03 -0.01 -0.07 0.06 15 6 0.00 0.00 0.00 0.10 -0.02 -0.03 -0.05 0.04 -0.06 16 7 0.00 0.00 0.00 -0.08 0.00 0.07 0.00 -0.03 0.00 17 6 0.00 0.00 0.00 0.10 0.02 -0.03 0.05 0.04 0.06 18 1 0.00 0.00 0.00 0.13 -0.16 -0.33 0.04 -0.21 -0.11 19 1 0.00 0.00 0.00 -0.20 0.15 -0.02 -0.22 0.12 0.10 20 1 0.00 0.00 0.00 0.29 0.00 0.28 0.00 -0.09 0.00 21 1 0.00 0.00 0.00 -0.20 -0.15 -0.02 0.22 0.12 -0.10 22 1 0.00 0.00 0.00 0.13 0.15 -0.33 -0.04 -0.21 0.11 23 6 0.00 0.00 0.00 -0.10 0.00 0.04 0.00 0.06 0.00 24 1 0.00 0.00 0.00 0.27 0.00 0.18 0.00 0.24 0.00 25 1 0.00 0.00 0.00 -0.09 0.00 -0.36 0.00 0.50 0.00 26 1 0.00 0.00 0.00 -0.11 -0.02 -0.09 0.13 -0.22 0.33 27 1 0.01 0.00 -0.05 0.08 -0.01 0.16 -0.05 -0.04 -0.04 28 1 -0.01 0.00 0.05 0.08 0.01 0.16 0.05 -0.04 0.04 29 1 0.00 0.00 0.00 -0.11 0.02 -0.09 -0.13 -0.22 -0.33 37 38 39 A A A Frequencies -- 1058.1347 1062.8695 1080.4398 Red. masses -- 1.7813 2.6021 2.1766 Frc consts -- 1.1751 1.7320 1.4971 IR Inten -- 0.4669 21.3132 10.1667 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.10 0.00 0.00 -0.01 -0.08 0.03 -0.04 2 6 0.03 -0.04 0.03 0.00 -0.01 0.00 0.11 -0.10 0.04 3 6 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.06 0.05 0.00 4 6 -0.01 0.01 0.00 0.08 0.04 0.01 0.03 0.04 0.00 5 6 -0.01 -0.01 0.00 0.08 -0.04 0.01 -0.03 0.04 0.00 6 7 0.00 0.00 0.00 0.05 0.08 0.01 0.02 -0.06 0.00 7 6 0.00 -0.01 0.00 -0.10 0.21 -0.01 0.02 0.02 0.00 8 6 0.00 0.01 0.00 -0.10 -0.21 -0.01 -0.02 0.02 0.00 9 7 0.00 0.00 0.00 0.05 -0.08 0.01 -0.02 -0.06 0.00 10 1 -0.01 0.04 0.00 0.11 -0.59 0.01 -0.08 0.13 -0.01 11 1 -0.01 -0.04 0.00 0.11 0.59 0.01 0.08 0.13 0.01 12 6 0.00 0.01 -0.01 -0.02 0.00 0.00 -0.06 0.05 0.00 13 6 0.03 0.04 0.03 0.00 0.01 0.00 -0.11 -0.10 -0.04 14 6 0.02 0.04 -0.10 0.00 0.00 -0.01 0.08 0.03 0.04 15 6 0.01 0.04 0.11 0.00 0.00 0.00 -0.05 0.03 0.02 16 7 -0.02 0.00 -0.08 0.00 0.00 0.00 0.00 -0.06 0.00 17 6 0.01 -0.04 0.11 0.00 0.00 0.00 0.05 0.03 -0.02 18 1 -0.03 -0.16 0.13 0.00 -0.01 0.00 0.01 -0.18 -0.01 19 1 -0.15 -0.15 0.35 0.00 -0.01 0.01 -0.15 0.04 0.09 20 1 -0.16 0.00 -0.16 0.00 0.00 0.00 0.00 0.03 0.00 21 1 -0.15 0.15 0.35 0.00 0.01 0.01 0.15 0.04 -0.09 22 1 -0.03 0.16 0.13 0.00 0.01 0.00 -0.01 -0.18 0.01 23 6 -0.04 0.00 0.05 0.00 0.00 0.01 0.00 0.05 0.00 24 1 0.17 0.00 0.12 0.01 0.00 0.01 0.00 0.53 0.00 25 1 -0.03 0.00 -0.19 0.00 0.00 -0.01 0.00 -0.39 0.00 26 1 0.08 0.18 -0.37 0.00 0.01 -0.02 0.19 -0.11 0.29 27 1 -0.11 0.01 0.04 -0.26 0.00 -0.04 0.11 0.06 0.00 28 1 -0.11 -0.01 0.04 -0.26 0.00 -0.04 -0.11 0.06 0.00 29 1 0.08 -0.18 -0.37 0.00 -0.01 -0.02 -0.19 -0.11 -0.29 40 41 42 A A A Frequencies -- 1120.6521 1123.7094 1166.5640 Red. masses -- 1.9609 2.0237 1.3154 Frc consts -- 1.4509 1.5056 1.0547 IR Inten -- 5.2442 4.9989 1.1322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 0.04 -0.03 -0.01 -0.06 0.03 0.05 0.04 2 6 -0.03 0.03 0.00 0.04 -0.03 0.03 0.02 0.01 0.01 3 6 -0.01 0.00 0.00 0.02 0.01 0.00 0.00 -0.04 0.00 4 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.02 0.03 0.00 5 6 0.00 0.01 0.00 -0.01 0.02 0.00 -0.02 0.03 0.00 6 7 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.03 0.00 7 6 0.00 0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 8 6 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 9 7 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.03 0.00 10 1 0.01 -0.03 0.00 -0.04 0.06 -0.01 -0.05 0.07 -0.01 11 1 0.01 0.03 0.00 0.04 0.06 0.01 0.05 0.07 0.01 12 6 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 -0.04 0.00 13 6 -0.03 -0.03 0.00 -0.04 -0.03 -0.03 -0.02 0.01 -0.01 14 6 -0.04 0.09 0.04 0.03 -0.01 0.06 -0.03 0.05 -0.04 15 6 0.07 -0.09 0.06 -0.04 -0.08 -0.11 0.02 -0.01 0.02 16 7 -0.01 0.00 -0.07 0.00 0.16 0.00 0.00 0.01 0.00 17 6 0.07 0.09 0.06 0.04 -0.08 0.11 -0.02 -0.01 -0.02 18 1 0.07 -0.14 -0.23 -0.02 -0.29 0.19 0.02 0.20 -0.08 19 1 -0.28 0.17 0.17 -0.05 0.16 -0.15 0.05 -0.14 0.11 20 1 -0.07 0.00 -0.11 0.00 0.20 0.00 0.00 0.05 0.00 21 1 -0.28 -0.17 0.17 0.05 0.16 0.15 -0.05 -0.14 -0.11 22 1 0.07 0.14 -0.23 0.03 -0.29 -0.19 -0.02 0.20 0.08 23 6 0.10 0.00 -0.11 0.00 0.03 0.00 0.00 -0.06 0.00 24 1 -0.28 0.00 -0.25 0.00 -0.46 0.00 0.00 -0.09 0.00 25 1 0.08 0.00 0.31 0.00 0.29 0.00 0.00 0.40 0.00 26 1 -0.29 0.14 -0.01 0.21 0.12 -0.20 0.46 -0.08 0.13 27 1 0.11 0.00 0.02 0.09 0.01 -0.01 0.27 -0.04 0.05 28 1 0.11 0.00 0.02 -0.09 0.01 0.01 -0.27 -0.04 -0.05 29 1 -0.29 -0.14 -0.01 -0.22 0.12 0.20 -0.46 -0.08 -0.13 43 44 45 A A A Frequencies -- 1171.7233 1203.9008 1239.0124 Red. masses -- 1.5445 1.4614 2.5514 Frc consts -- 1.2494 1.2480 2.3077 IR Inten -- 0.1363 6.6526 4.0650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.00 0.03 0.02 0.00 0.00 -0.02 0.01 2 6 0.09 -0.05 0.02 -0.01 0.00 0.00 -0.06 0.06 -0.02 3 6 0.02 -0.02 0.00 -0.01 0.01 0.00 0.03 -0.11 0.01 4 6 0.06 0.04 0.01 -0.02 -0.02 0.00 0.06 0.17 0.01 5 6 0.06 -0.04 0.01 0.02 -0.02 0.00 -0.06 0.17 -0.01 6 7 -0.05 0.02 -0.01 0.00 0.02 0.00 -0.02 -0.11 0.00 7 6 0.01 -0.02 0.00 -0.01 0.00 0.00 0.04 0.01 0.01 8 6 0.01 0.02 0.00 0.01 0.00 0.00 -0.04 0.02 -0.01 9 7 -0.05 -0.02 -0.01 0.00 0.02 0.00 0.02 -0.11 0.00 10 1 -0.12 0.23 -0.02 0.05 -0.07 0.01 -0.27 0.40 -0.03 11 1 -0.12 -0.23 -0.02 -0.05 -0.07 -0.01 0.27 0.41 0.03 12 6 0.02 0.02 0.00 0.01 0.01 0.00 -0.03 -0.11 -0.01 13 6 0.09 0.05 0.02 0.01 0.00 0.00 0.06 0.07 0.02 14 6 -0.04 -0.04 0.00 -0.03 0.02 0.00 0.00 -0.02 -0.01 15 6 0.01 -0.01 -0.01 0.02 -0.09 -0.03 0.00 -0.01 0.00 16 7 -0.01 0.00 0.00 0.00 0.12 0.00 0.00 0.01 0.00 17 6 0.01 0.01 -0.01 -0.02 -0.09 0.03 0.00 -0.01 0.00 18 1 0.01 -0.02 -0.01 -0.03 0.02 0.18 -0.02 -0.06 0.08 19 1 -0.03 0.05 -0.03 0.02 -0.27 0.26 0.01 -0.01 0.00 20 1 0.02 0.00 0.02 0.00 0.50 0.00 0.00 0.11 0.00 21 1 -0.03 -0.05 -0.03 -0.02 -0.27 -0.26 -0.01 -0.02 -0.01 22 1 0.01 0.02 -0.01 0.03 0.02 -0.18 0.02 -0.05 -0.07 23 6 0.01 0.00 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 24 1 -0.06 0.00 -0.04 0.00 0.33 0.00 0.00 0.16 0.00 25 1 0.00 0.00 0.02 0.00 -0.15 0.00 0.00 0.02 0.00 26 1 -0.30 -0.04 0.03 -0.13 -0.12 0.27 -0.34 -0.02 0.05 27 1 -0.55 0.01 -0.08 -0.06 0.01 0.00 -0.19 -0.12 -0.02 28 1 -0.55 -0.01 -0.08 0.06 0.01 0.00 0.19 -0.12 0.02 29 1 -0.30 0.04 0.03 0.13 -0.12 -0.27 0.33 -0.02 -0.04 46 47 48 A A A Frequencies -- 1239.4521 1251.4566 1260.3074 Red. masses -- 5.3188 1.3145 1.3261 Frc consts -- 4.8142 1.2130 1.2410 IR Inten -- 10.0747 9.5289 1.3710 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.07 0.01 0.00 0.04 0.07 0.06 0.00 0.00 2 6 -0.10 0.19 -0.02 0.01 0.02 -0.02 0.01 0.01 0.01 3 6 -0.09 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.28 0.03 0.04 0.01 -0.03 0.00 -0.04 -0.02 -0.01 5 6 0.27 -0.02 0.04 -0.01 -0.03 0.00 -0.05 0.02 -0.01 6 7 -0.18 0.00 -0.02 0.00 0.01 0.00 0.02 -0.01 0.00 7 6 0.06 0.06 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 8 6 0.06 -0.06 0.01 0.00 0.00 0.00 0.00 0.01 0.00 9 7 -0.18 0.00 -0.02 0.00 0.01 0.00 0.02 0.01 0.00 10 1 -0.20 0.36 -0.03 0.01 -0.03 0.00 0.06 -0.08 0.01 11 1 -0.19 -0.34 -0.03 -0.01 -0.03 0.00 0.06 0.09 0.01 12 6 -0.09 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 13 6 -0.10 -0.19 -0.02 -0.01 0.02 0.02 0.01 -0.01 0.01 14 6 0.10 0.07 0.01 0.00 0.04 -0.07 0.06 0.00 0.01 15 6 -0.04 0.01 0.01 -0.01 0.02 0.04 -0.05 0.01 -0.02 16 7 0.04 0.00 0.01 0.00 -0.04 0.00 0.06 0.00 0.04 17 6 -0.04 -0.01 0.01 0.01 0.02 -0.04 -0.05 -0.01 -0.02 18 1 0.03 0.17 -0.14 -0.12 -0.31 0.40 0.07 0.33 -0.26 19 1 0.06 -0.15 0.13 0.04 0.15 -0.23 0.04 -0.24 0.24 20 1 -0.04 0.00 -0.03 0.00 0.11 0.00 -0.03 0.00 0.00 21 1 0.06 0.15 0.13 -0.04 0.15 0.23 0.04 0.24 0.24 22 1 0.03 -0.18 -0.14 0.12 -0.31 -0.40 0.07 -0.33 -0.26 23 6 -0.05 0.00 0.00 0.00 -0.06 0.00 -0.04 0.00 -0.02 24 1 0.08 0.00 0.05 0.00 0.03 0.00 0.01 0.00 -0.01 25 1 -0.05 0.00 -0.11 0.00 0.21 0.00 -0.04 0.00 -0.09 26 1 0.10 0.12 -0.09 -0.16 -0.07 0.16 -0.41 0.06 -0.05 27 1 0.06 -0.04 0.01 0.23 0.01 0.05 -0.01 0.02 0.01 28 1 0.07 0.03 0.01 -0.23 0.01 -0.05 -0.03 -0.02 0.01 29 1 0.12 -0.12 -0.09 0.16 -0.07 -0.16 -0.41 -0.06 -0.05 49 50 51 A A A Frequencies -- 1261.2977 1297.7155 1323.5556 Red. masses -- 1.4633 1.4597 1.6485 Frc consts -- 1.3716 1.4483 1.7015 IR Inten -- 5.2439 3.6578 0.5160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.05 0.10 0.04 -0.01 -0.10 0.03 0.07 2 6 0.00 -0.08 -0.01 0.00 0.01 0.01 -0.02 -0.03 -0.01 3 6 -0.01 0.02 0.00 -0.02 -0.03 0.00 0.03 0.02 0.01 4 6 -0.06 0.04 -0.01 -0.04 0.03 -0.01 0.02 0.03 0.00 5 6 0.06 0.05 0.01 0.04 0.03 0.01 0.02 -0.03 0.00 6 7 0.00 -0.01 0.00 0.01 -0.01 0.00 0.02 0.02 0.00 7 6 -0.03 0.01 0.00 -0.02 0.00 0.00 -0.03 -0.01 0.00 8 6 0.03 0.01 0.00 0.02 0.00 0.00 -0.03 0.01 0.00 9 7 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.02 -0.02 0.00 10 1 0.06 -0.05 0.01 0.05 -0.05 0.01 -0.11 0.13 -0.01 11 1 -0.06 -0.05 -0.01 -0.05 -0.05 -0.01 -0.11 -0.13 -0.01 12 6 0.01 0.02 0.00 0.02 -0.03 0.00 0.03 -0.02 0.01 13 6 0.00 -0.08 0.01 0.00 0.01 -0.01 -0.02 0.03 -0.01 14 6 0.03 0.04 -0.05 -0.10 0.04 0.01 -0.10 -0.03 0.07 15 6 -0.01 0.02 0.03 0.03 -0.04 -0.04 0.03 0.03 -0.06 16 7 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 0.00 0.06 17 6 0.01 0.02 -0.03 -0.03 -0.04 0.04 0.03 -0.03 -0.06 18 1 -0.03 -0.06 0.10 -0.02 -0.04 0.04 0.07 0.13 -0.16 19 1 -0.03 -0.01 0.04 0.16 0.19 -0.38 -0.03 -0.24 0.26 20 1 0.00 0.11 0.00 0.00 -0.29 0.00 0.07 0.00 0.09 21 1 0.03 -0.01 -0.03 -0.16 0.19 0.38 -0.03 0.24 0.26 22 1 0.03 -0.07 -0.11 0.02 -0.04 -0.04 0.07 -0.13 -0.16 23 6 0.00 -0.04 0.00 0.00 -0.01 0.00 0.04 0.00 -0.04 24 1 0.00 -0.21 0.00 0.00 0.36 0.00 -0.11 0.00 -0.09 25 1 0.00 0.34 0.00 0.00 -0.37 0.00 0.03 0.00 0.12 26 1 0.12 -0.03 0.07 0.25 -0.03 0.09 0.34 0.14 -0.33 27 1 -0.59 0.00 -0.07 -0.14 -0.04 -0.03 -0.01 -0.02 -0.02 28 1 0.59 0.00 0.07 0.14 -0.04 0.03 -0.01 0.02 -0.02 29 1 -0.13 -0.03 -0.08 -0.25 -0.03 -0.09 0.34 -0.14 -0.33 52 53 54 A A A Frequencies -- 1331.5795 1342.2118 1354.1682 Red. masses -- 1.5817 1.3560 3.2289 Frc consts -- 1.6524 1.4393 3.4886 IR Inten -- 8.0454 0.4324 4.4482 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 0.11 0.00 -0.01 0.06 0.08 -0.01 0.01 2 6 0.02 0.03 -0.01 -0.01 0.01 0.00 -0.08 0.05 -0.01 3 6 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 0.04 0.00 4 6 -0.02 -0.02 0.00 0.01 0.00 0.00 0.04 -0.07 0.01 5 6 -0.02 0.02 0.00 -0.01 0.00 0.00 0.04 0.07 0.01 6 7 -0.02 -0.02 0.00 0.00 0.00 0.00 0.17 0.06 0.02 7 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.17 -0.07 -0.02 8 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.17 0.07 -0.02 9 7 -0.02 0.02 0.00 0.00 0.00 0.00 0.17 -0.06 0.02 10 1 0.09 -0.11 0.01 -0.02 0.03 0.00 -0.36 0.39 -0.05 11 1 0.09 0.11 0.01 0.02 0.03 0.00 -0.36 -0.39 -0.05 12 6 -0.02 0.01 0.00 0.00 -0.01 0.00 0.01 -0.04 0.00 13 6 0.02 -0.03 -0.01 0.01 0.01 0.00 -0.08 -0.05 -0.01 14 6 0.05 -0.05 0.11 0.00 0.00 -0.06 0.08 0.01 0.01 15 6 0.01 0.01 -0.03 0.00 -0.02 -0.01 -0.01 0.00 0.02 16 7 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.03 17 6 0.01 -0.01 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.02 18 1 -0.07 -0.17 0.26 0.03 0.02 -0.09 -0.03 -0.07 0.07 19 1 0.07 0.07 -0.18 0.04 0.03 -0.08 0.06 0.10 -0.16 20 1 0.03 0.00 0.03 0.00 0.07 0.00 -0.03 0.00 -0.04 21 1 0.07 -0.07 -0.18 -0.04 0.03 0.08 0.06 -0.10 -0.16 22 1 -0.07 0.17 0.26 -0.03 0.02 0.09 -0.03 0.07 0.07 23 6 -0.04 0.00 -0.07 0.00 0.15 0.00 -0.03 0.00 -0.01 24 1 -0.06 0.00 -0.08 0.00 -0.66 0.00 0.04 0.00 0.01 25 1 -0.05 0.00 -0.05 0.00 -0.39 0.00 -0.03 0.00 -0.04 26 1 -0.14 0.27 -0.46 0.00 -0.22 0.34 -0.12 0.05 -0.03 27 1 -0.02 0.02 -0.02 0.00 -0.01 0.01 -0.22 -0.06 -0.02 28 1 -0.02 -0.02 -0.02 0.00 -0.01 -0.01 -0.22 0.06 -0.02 29 1 -0.14 -0.27 -0.46 0.00 -0.22 -0.34 -0.12 -0.05 -0.03 55 56 57 A A A Frequencies -- 1373.5827 1392.0587 1392.9638 Red. masses -- 1.6505 1.8824 2.8850 Frc consts -- 1.8347 2.1492 3.2982 IR Inten -- 5.7793 4.2341 24.9706 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.07 -0.02 0.06 0.00 0.00 0.05 0.02 0.01 2 6 0.02 0.04 0.01 -0.05 -0.04 0.00 -0.05 -0.09 0.00 3 6 0.00 -0.05 0.00 -0.06 0.06 -0.01 0.04 -0.03 0.00 4 6 -0.03 0.04 -0.01 0.05 -0.08 0.01 -0.04 0.24 0.00 5 6 0.03 0.04 0.01 -0.05 -0.08 -0.01 -0.03 -0.24 0.00 6 7 0.03 -0.01 0.00 -0.09 0.03 -0.01 0.01 0.02 0.00 7 6 -0.02 0.01 0.00 0.03 -0.03 0.00 0.01 0.09 0.00 8 6 0.02 0.01 0.00 -0.03 -0.03 0.00 0.01 -0.09 0.00 9 7 -0.03 -0.01 0.00 0.09 0.03 0.01 0.01 -0.02 0.00 10 1 0.10 -0.13 0.01 -0.33 0.47 -0.04 -0.25 0.32 -0.03 11 1 -0.10 -0.13 -0.01 0.33 0.47 0.04 -0.25 -0.33 -0.03 12 6 0.00 -0.05 0.00 0.06 0.06 0.01 0.04 0.03 0.00 13 6 -0.02 0.04 -0.01 0.05 -0.04 0.00 -0.06 0.09 0.00 14 6 -0.06 -0.07 0.02 -0.06 0.00 0.00 0.06 -0.02 0.01 15 6 0.00 0.07 0.06 0.01 0.02 0.02 -0.01 0.01 0.02 16 7 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 17 6 0.00 0.07 -0.06 -0.01 0.02 -0.02 -0.01 -0.01 0.02 18 1 -0.11 -0.17 0.34 -0.05 -0.08 0.15 -0.01 -0.02 0.00 19 1 -0.08 -0.12 0.25 0.00 -0.03 0.05 0.06 0.08 -0.14 20 1 0.00 0.20 0.00 0.00 0.03 0.00 -0.03 0.00 -0.03 21 1 0.08 -0.12 -0.25 0.00 -0.03 -0.05 0.06 -0.08 -0.14 22 1 0.11 -0.17 -0.34 0.05 -0.08 -0.15 -0.01 0.02 0.01 23 6 0.00 0.08 0.00 0.00 0.02 0.00 -0.01 0.00 -0.01 24 1 0.00 -0.13 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 25 1 0.00 -0.34 0.00 0.00 -0.13 0.00 -0.01 0.00 -0.03 26 1 0.24 0.03 -0.23 0.24 0.01 -0.08 -0.23 0.05 -0.06 27 1 0.03 -0.06 0.00 -0.13 0.06 -0.02 0.39 0.04 0.06 28 1 -0.03 -0.06 0.00 0.13 0.06 0.02 0.39 -0.04 0.06 29 1 -0.24 0.03 0.23 -0.24 0.01 0.07 -0.23 -0.05 -0.06 58 59 60 A A A Frequencies -- 1431.1344 1486.2186 1501.4338 Red. masses -- 1.4215 3.5468 2.7520 Frc consts -- 1.7153 4.6159 3.6553 IR Inten -- 14.1256 22.3370 0.7015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.03 -0.04 0.00 0.03 0.01 0.01 2 6 0.00 0.01 0.00 -0.14 0.13 -0.02 -0.10 -0.04 -0.01 3 6 0.02 0.00 0.00 0.22 -0.03 0.03 -0.02 0.05 0.00 4 6 -0.01 0.00 0.00 -0.07 0.11 -0.01 0.21 0.01 0.03 5 6 -0.01 0.00 0.00 -0.07 -0.11 -0.01 -0.21 0.01 -0.03 6 7 -0.01 0.00 0.00 -0.04 0.02 -0.01 0.06 -0.04 0.01 7 6 0.01 -0.01 0.00 0.02 -0.06 0.00 0.08 0.05 0.01 8 6 0.01 0.01 0.00 0.02 0.06 0.00 -0.08 0.05 -0.01 9 7 -0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.06 -0.04 -0.01 10 1 0.05 -0.06 0.01 0.19 -0.21 0.03 0.18 -0.40 0.02 11 1 0.05 0.06 0.01 0.19 0.21 0.03 -0.18 -0.40 -0.02 12 6 0.02 0.00 0.00 0.22 0.03 0.03 0.02 0.05 0.00 13 6 0.00 -0.01 0.00 -0.14 -0.13 -0.02 0.10 -0.04 0.01 14 6 -0.02 -0.03 0.00 0.03 0.04 0.00 -0.03 0.01 -0.01 15 6 -0.03 0.05 0.11 0.01 -0.01 -0.02 -0.02 0.00 0.04 16 7 0.03 0.00 -0.04 0.00 0.00 0.01 0.00 0.08 0.00 17 6 -0.03 -0.05 0.11 0.01 0.01 -0.02 0.02 0.00 -0.04 18 1 0.11 0.12 -0.45 -0.03 -0.05 0.09 -0.02 -0.12 0.09 19 1 0.18 0.18 -0.34 -0.01 -0.05 0.07 0.04 -0.12 0.11 20 1 -0.08 0.00 -0.11 0.01 0.00 0.02 0.00 -0.55 0.00 21 1 0.18 -0.18 -0.34 -0.01 0.05 0.07 -0.04 -0.12 -0.11 22 1 0.11 -0.12 -0.45 -0.03 0.05 0.09 0.02 -0.12 -0.09 23 6 0.01 0.00 0.00 -0.02 0.00 -0.02 0.00 0.01 0.00 24 1 -0.08 0.00 -0.03 0.21 0.00 0.08 0.00 -0.04 0.00 25 1 0.00 0.00 -0.08 -0.01 0.00 0.20 0.00 -0.03 0.00 26 1 0.14 0.04 -0.17 0.10 0.02 0.05 0.07 -0.02 0.04 27 1 -0.08 0.00 -0.01 -0.47 0.01 -0.06 -0.12 0.06 -0.02 28 1 -0.08 0.00 -0.01 -0.47 -0.01 -0.06 0.12 0.06 0.02 29 1 0.14 -0.04 -0.17 0.10 -0.02 0.05 -0.07 -0.02 -0.04 61 62 63 A A A Frequencies -- 1502.3922 1525.7243 1526.7523 Red. masses -- 1.5218 1.9594 1.5785 Frc consts -- 2.0238 2.6874 2.1679 IR Inten -- 7.5492 34.8617 10.1054 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 0.02 0.02 0.00 -0.02 0.00 -0.01 2 6 -0.04 -0.02 0.00 -0.04 -0.11 0.00 0.05 0.07 0.01 3 6 0.00 0.02 0.00 -0.01 0.05 0.00 -0.01 -0.03 0.00 4 6 0.07 0.00 0.01 0.08 0.01 0.01 -0.05 -0.02 -0.01 5 6 -0.07 0.00 -0.01 0.08 -0.01 0.01 -0.05 0.02 -0.01 6 7 0.02 -0.02 0.00 -0.03 0.05 0.00 0.03 -0.04 0.00 7 6 0.03 0.02 0.00 -0.02 -0.10 0.00 0.02 0.09 0.00 8 6 -0.03 0.02 0.00 -0.02 0.10 0.00 0.02 -0.09 0.00 9 7 -0.02 -0.02 0.00 -0.03 -0.05 0.00 0.03 0.04 0.00 10 1 0.06 -0.14 0.01 0.17 -0.21 0.02 -0.15 0.17 -0.02 11 1 -0.06 -0.14 -0.01 0.17 0.21 0.02 -0.15 -0.17 -0.02 12 6 0.00 0.02 0.00 -0.01 -0.05 0.00 -0.01 0.03 0.00 13 6 0.04 -0.02 0.00 -0.04 0.11 0.00 0.05 -0.07 0.01 14 6 -0.03 0.00 0.02 0.02 -0.02 0.00 -0.02 0.00 -0.01 15 6 0.04 0.02 -0.06 0.00 0.02 0.01 0.01 0.03 0.01 16 7 0.00 -0.12 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 17 6 -0.04 0.02 0.06 0.00 -0.02 0.01 0.01 -0.03 0.01 18 1 0.00 0.07 -0.13 0.02 0.17 0.05 0.03 0.20 0.03 19 1 0.04 0.15 -0.16 -0.14 0.10 -0.07 -0.17 0.10 -0.06 20 1 0.00 0.86 0.00 -0.01 0.00 -0.02 -0.01 0.00 -0.02 21 1 -0.04 0.15 0.16 -0.14 -0.10 -0.07 -0.16 -0.10 -0.06 22 1 0.00 0.07 0.13 0.02 -0.17 0.05 0.03 -0.20 0.03 23 6 0.00 -0.01 0.00 -0.03 0.00 -0.06 -0.04 0.00 -0.06 24 1 0.00 0.07 0.00 0.51 0.00 0.15 0.54 0.00 0.17 25 1 0.00 -0.01 0.00 -0.04 0.00 0.54 -0.05 0.00 0.57 26 1 0.08 0.03 -0.07 -0.10 0.01 -0.03 0.08 0.00 -0.03 27 1 -0.04 0.02 -0.01 0.12 -0.06 0.02 -0.05 0.04 -0.01 28 1 0.04 0.02 0.01 0.12 0.06 0.02 -0.05 -0.04 -0.01 29 1 -0.08 0.03 0.07 -0.10 -0.01 -0.03 0.08 0.00 -0.03 64 65 66 A A A Frequencies -- 1530.6278 1546.0728 1611.1980 Red. masses -- 1.0891 1.1028 6.6808 Frc consts -- 1.5033 1.5531 10.2183 IR Inten -- 0.5199 2.9320 0.0015 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 3 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.01 -0.01 4 6 0.01 0.00 0.00 0.00 0.01 0.00 0.16 0.04 0.02 5 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.16 0.03 -0.02 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.28 0.09 0.04 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.30 -0.19 -0.04 8 6 0.00 0.00 0.00 0.00 0.01 0.00 0.30 -0.19 0.04 9 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.28 0.09 -0.04 10 1 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.10 0.49 -0.01 11 1 -0.01 -0.02 0.00 0.01 0.01 0.00 0.10 0.49 0.01 12 6 0.01 0.00 0.00 0.01 0.00 0.00 0.04 0.01 0.01 13 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 14 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 -0.04 0.02 0.02 0.05 -0.01 0.00 0.00 0.00 16 7 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 17 6 0.03 -0.04 -0.02 0.02 -0.05 -0.01 0.00 0.00 0.00 18 1 0.03 0.42 0.27 0.05 0.40 0.20 0.00 0.01 -0.01 19 1 -0.44 0.21 -0.06 -0.40 0.20 -0.07 0.00 0.00 0.00 20 1 0.00 -0.02 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 21 1 0.44 0.22 0.06 -0.40 -0.20 -0.07 0.00 0.00 0.00 22 1 -0.03 0.42 -0.27 0.05 -0.40 0.20 0.00 0.01 0.01 23 6 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.28 0.00 -0.09 0.00 0.01 0.00 25 1 0.00 -0.03 0.00 0.03 0.00 -0.30 0.00 0.01 0.00 26 1 0.01 -0.01 0.00 0.02 0.01 -0.01 0.00 0.01 -0.01 27 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.09 0.01 -0.01 28 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.09 0.01 0.01 29 1 -0.01 -0.01 0.00 0.02 -0.01 -0.01 0.00 0.01 0.01 67 68 69 A A A Frequencies -- 1624.9596 1693.6843 2926.1388 Red. masses -- 7.4525 7.6753 1.0740 Frc consts -- 11.5941 12.9721 5.4182 IR Inten -- 0.6433 1.2990 54.9216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.00 2 6 0.20 0.23 0.03 0.34 0.12 0.05 0.00 0.00 0.00 3 6 -0.18 -0.16 -0.02 -0.36 -0.08 -0.05 0.00 0.00 0.00 4 6 0.00 0.25 0.00 0.14 -0.03 0.02 0.00 0.00 0.00 5 6 0.00 -0.25 0.00 -0.14 -0.03 -0.02 0.00 0.00 0.00 6 7 0.07 0.11 0.01 -0.04 -0.02 -0.01 0.00 0.00 0.00 7 6 -0.10 -0.22 -0.01 0.07 0.03 0.01 0.00 0.00 0.00 8 6 -0.10 0.22 -0.01 -0.07 0.03 -0.01 0.00 0.00 0.00 9 7 0.07 -0.11 0.01 0.04 -0.02 0.01 0.00 0.00 0.00 10 1 0.19 -0.22 0.03 0.00 -0.10 0.00 0.00 0.00 0.00 11 1 0.19 0.22 0.03 0.00 -0.10 0.00 0.00 0.00 0.00 12 6 -0.18 0.16 -0.02 0.36 -0.08 0.05 0.00 0.00 0.00 13 6 0.20 -0.23 0.03 -0.34 0.12 -0.05 0.00 0.00 0.00 14 6 -0.05 0.01 -0.01 0.05 -0.01 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 0.01 0.01 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.01 -0.01 18 1 0.01 0.00 -0.04 0.01 0.00 -0.06 0.69 -0.10 0.13 19 1 0.01 -0.01 0.01 0.02 0.00 0.00 -0.05 -0.06 -0.04 20 1 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.01 0.00 21 1 0.01 0.01 0.01 -0.02 0.00 0.00 0.04 -0.06 0.04 22 1 0.01 0.00 -0.04 -0.01 0.00 0.06 -0.67 -0.10 -0.13 23 6 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 24 1 0.04 0.00 0.02 0.00 0.02 0.00 0.00 0.00 0.00 25 1 -0.02 0.00 0.02 0.00 0.03 0.00 0.00 0.00 0.00 26 1 0.14 -0.01 0.00 -0.12 0.02 -0.02 0.00 0.02 0.01 27 1 0.26 0.19 0.03 -0.39 -0.12 -0.05 0.00 0.00 0.00 28 1 0.26 -0.19 0.03 0.39 -0.12 0.05 0.00 0.00 0.00 29 1 0.14 0.01 0.00 0.12 0.02 0.02 0.00 0.02 -0.01 70 71 72 A A A Frequencies -- 2932.2789 3060.4533 3070.8502 Red. masses -- 1.0729 1.0600 1.0878 Frc consts -- 5.4353 5.8494 6.0440 IR Inten -- 189.2853 32.7507 30.0254 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 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 7 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 15 6 -0.05 -0.01 -0.01 0.00 -0.01 0.00 0.03 -0.04 0.03 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.05 0.01 -0.01 0.00 0.01 0.00 -0.03 -0.04 -0.03 18 1 0.66 -0.11 0.14 0.01 0.00 0.00 0.07 -0.02 0.00 19 1 -0.04 -0.05 -0.04 -0.03 -0.06 -0.04 0.24 0.52 0.39 20 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 21 1 -0.04 0.06 -0.04 -0.03 0.06 -0.04 -0.24 0.52 -0.39 22 1 0.69 0.12 0.14 0.01 0.00 0.00 -0.07 -0.02 0.00 23 6 0.00 0.00 0.00 -0.04 0.00 -0.05 0.00 0.00 0.00 24 1 0.01 0.00 -0.01 -0.25 0.00 0.63 0.00 0.00 0.00 25 1 -0.05 0.00 0.00 0.70 0.00 0.00 0.00 0.00 0.00 26 1 0.00 -0.02 -0.01 -0.01 -0.13 -0.07 -0.01 -0.09 -0.05 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.02 -0.01 -0.01 0.13 -0.07 0.01 -0.09 0.05 73 74 75 A A A Frequencies -- 3072.2660 3094.0050 3095.4946 Red. masses -- 1.0888 1.0860 1.0880 Frc consts -- 6.0549 6.1254 6.1424 IR Inten -- 38.7099 59.6259 28.6807 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.05 0.03 0.00 0.05 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 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 7 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 -0.05 -0.03 0.00 -0.05 -0.03 15 6 -0.03 0.04 -0.03 0.00 -0.01 0.00 0.00 -0.01 0.01 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 -0.04 -0.03 0.00 -0.01 0.00 0.00 0.01 0.00 18 1 0.06 -0.02 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 19 1 0.24 0.52 0.38 0.04 0.08 0.06 -0.04 -0.08 -0.06 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.24 -0.52 0.38 -0.03 0.07 -0.06 -0.04 0.09 -0.06 22 1 0.06 0.02 0.00 0.01 0.00 0.00 0.02 0.00 0.00 23 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 24 1 -0.04 0.00 0.11 0.00 0.00 0.00 -0.01 0.00 0.01 25 1 0.08 0.00 0.00 -0.01 0.00 0.00 0.25 0.00 0.01 26 1 0.01 0.08 0.04 0.05 0.59 0.31 0.05 0.62 0.32 27 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 28 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 29 1 0.01 -0.08 0.04 -0.05 0.64 -0.34 0.05 -0.57 0.30 76 77 78 A A A Frequencies -- 3105.6348 3160.5633 3179.0738 Red. masses -- 1.1068 1.0872 1.0953 Frc consts -- 6.2895 6.3987 6.5218 IR Inten -- 37.0038 9.1444 69.3679 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 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 0.05 -0.03 0.01 -0.05 0.04 -0.01 8 6 0.00 0.00 0.00 -0.05 -0.03 -0.01 -0.05 -0.04 -0.01 9 7 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 0.60 0.36 0.08 0.60 0.36 0.08 11 1 0.00 0.00 0.00 -0.60 0.36 -0.08 0.60 -0.36 0.08 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 0.01 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.25 0.00 -0.68 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.66 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.01 -0.10 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 29 1 -0.01 0.10 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3202.8437 3204.4052 3528.8832 Red. masses -- 1.0915 1.0915 1.0750 Frc consts -- 6.5970 6.6031 7.8873 IR Inten -- 11.5575 0.6122 0.1668 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.06 0.00 0.00 0.06 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 7 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 7 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 -0.01 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.01 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.06 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 0.87 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 27 1 0.02 -0.70 0.00 -0.02 0.71 0.00 0.00 0.00 0.00 28 1 -0.02 -0.71 0.00 -0.02 -0.70 0.00 0.00 0.00 0.00 29 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 7 and mass 14.00307 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 7 and mass 14.00307 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 7 and mass 14.00307 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 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 -- 1269.818838 5057.758147 5576.885139 X 1.000000 0.000000 0.000548 Y 0.000000 1.000000 0.000006 Z -0.000548 -0.000006 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06821 0.01712 0.01553 Rotational constants (GHZ): 1.42126 0.35683 0.32361 Zero-point vibrational energy 635901.1 (Joules/Mol) 151.98401 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.51 135.51 260.76 304.41 336.36 (Kelvin) 388.37 466.14 510.35 559.81 608.16 645.47 680.42 711.09 728.15 826.94 843.81 879.37 900.03 995.61 1050.77 1090.67 1146.33 1162.15 1176.45 1204.07 1247.37 1249.09 1295.97 1311.85 1322.15 1360.16 1369.18 1392.06 1407.75 1423.19 1498.43 1522.42 1529.23 1554.51 1612.37 1616.77 1678.42 1685.85 1732.14 1782.66 1783.29 1800.56 1813.30 1814.72 1867.12 1904.30 1915.84 1931.14 1948.34 1976.28 2002.86 2004.16 2059.08 2138.33 2160.23 2161.60 2195.17 2196.65 2202.23 2224.45 2318.15 2337.95 2436.83 4210.06 4218.89 4403.30 4418.26 4420.30 4451.58 4453.72 4468.31 4547.34 4573.97 4608.17 4610.42 5077.27 Zero-point correction= 0.242202 (Hartree/Particle) Thermal correction to Energy= 0.253124 Thermal correction to Enthalpy= 0.254068 Thermal correction to Gibbs Free Energy= 0.205526 Sum of electronic and zero-point Energies= -667.216056 Sum of electronic and thermal Energies= -667.205134 Sum of electronic and thermal Enthalpies= -667.204190 Sum of electronic and thermal Free Energies= -667.252732 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 158.838 47.021 102.165 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.945 Rotational 0.889 2.981 31.949 Vibrational 157.060 41.059 28.271 Vibration 1 0.599 1.967 4.062 Vibration 2 0.603 1.953 3.571 Vibration 3 0.630 1.865 2.316 Vibration 4 0.643 1.823 2.030 Vibration 5 0.654 1.789 1.850 Vibration 6 0.674 1.729 1.597 Vibration 7 0.709 1.627 1.290 Vibration 8 0.731 1.566 1.145 Vibration 9 0.757 1.493 1.004 Vibration 10 0.785 1.421 0.883 Vibration 11 0.808 1.364 0.800 Vibration 12 0.830 1.310 0.729 Vibration 13 0.850 1.263 0.673 Vibration 14 0.861 1.237 0.643 Vibration 15 0.931 1.086 0.495 Vibration 16 0.944 1.061 0.474 Vibration 17 0.970 1.008 0.431 Q Log10(Q) Ln(Q) Total Bot 0.291609D-94 -94.535199 -217.675339 Total V=0 0.740839D+17 16.869724 38.843975 Vib (Bot) 0.112898-108 -108.947312 -250.860457 Vib (Bot) 1 0.281120D+01 0.448892 1.033612 Vib (Bot) 2 0.218132D+01 0.338719 0.779929 Vib (Bot) 3 0.110776D+01 0.044447 0.102344 Vib (Bot) 4 0.938164D+00 -0.027721 -0.063830 Vib (Bot) 5 0.841079D+00 -0.075163 -0.173070 Vib (Bot) 6 0.715984D+00 -0.145097 -0.334098 Vib (Bot) 7 0.578835D+00 -0.237446 -0.546739 Vib (Bot) 8 0.518548D+00 -0.285211 -0.656723 Vib (Bot) 9 0.461714D+00 -0.335627 -0.772810 Vib (Bot) 10 0.414548D+00 -0.382426 -0.880567 Vib (Bot) 11 0.382680D+00 -0.417164 -0.960556 Vib (Bot) 12 0.355794D+00 -0.448801 -1.033402 Vib (Bot) 13 0.334241D+00 -0.475940 -1.095893 Vib (Bot) 14 0.322991D+00 -0.490809 -1.130131 Vib (Bot) 15 0.266520D+00 -0.574271 -1.322307 Vib (Bot) 16 0.258137D+00 -0.588150 -1.354266 Vib (Bot) 17 0.241490D+00 -0.617100 -1.420926 Vib (V=0) 0.286821D+03 2.457610 5.658857 Vib (V=0) 1 0.335532D+01 0.525734 1.210547 Vib (V=0) 2 0.273789D+01 0.437416 1.007187 Vib (V=0) 3 0.171538D+01 0.234360 0.539633 Vib (V=0) 4 0.156309D+01 0.193983 0.446662 Vib (V=0) 5 0.147848D+01 0.169814 0.391011 Vib (V=0) 6 0.137329D+01 0.137762 0.317208 Vib (V=0) 7 0.126489D+01 0.102051 0.234981 Vib (V=0) 8 0.122034D+01 0.086481 0.199131 Vib (V=0) 9 0.118057D+01 0.072093 0.166000 Vib (V=0) 10 0.114950D+01 0.060509 0.139327 Vib (V=0) 11 0.112964D+01 0.052939 0.121897 Vib (V=0) 12 0.111367D+01 0.046756 0.107660 Vib (V=0) 13 0.110143D+01 0.041957 0.096609 Vib (V=0) 14 0.109525D+01 0.039513 0.090983 Vib (V=0) 15 0.106660D+01 0.028001 0.064474 Vib (V=0) 16 0.106270D+01 0.026412 0.060816 Vib (V=0) 17 0.105526D+01 0.023361 0.053791 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.120565D+09 8.081221 18.607700 Rotational 0.214236D+07 6.330892 14.577418 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050735 -0.000033077 0.000023223 2 6 -0.000015893 0.000009445 -0.000020618 3 6 -0.000021004 0.000000747 -0.000003606 4 6 0.000018729 0.000000088 0.000000668 5 6 -0.000023919 0.000002984 0.000025992 6 7 0.000010162 0.000003305 -0.000025113 7 6 0.000011905 0.000006911 -0.000015109 8 6 -0.000024293 0.000003069 0.000001250 9 7 -0.000007236 0.000008555 -0.000002784 10 1 0.000002893 0.000010931 0.000002464 11 1 0.000000904 -0.000000177 0.000003483 12 6 0.000028806 0.000020668 -0.000002338 13 6 -0.000017334 -0.000006466 -0.000008776 14 6 0.000056080 -0.000005253 -0.000010696 15 6 -0.000041673 -0.000024581 0.000037846 16 7 0.000020971 0.000017961 -0.000020913 17 6 -0.000018067 -0.000002311 -0.000033283 18 1 -0.000003419 0.000005962 0.000006296 19 1 -0.000003163 0.000002134 0.000005081 20 1 -0.000001132 -0.000015649 0.000037322 21 1 -0.000010583 -0.000030007 -0.000021163 22 1 0.000011571 0.000011218 -0.000009743 23 6 -0.000044496 0.000005698 0.000048320 24 1 0.000016841 0.000001525 -0.000020201 25 1 0.000007973 -0.000007401 -0.000010272 26 1 -0.000003558 0.000005999 0.000011746 27 1 -0.000006583 -0.000003313 0.000001206 28 1 0.000004050 -0.000002486 -0.000000328 29 1 0.000000734 0.000013521 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056080 RMS 0.000018494 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029512 RMS 0.000007763 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 --- 0.00564 0.00874 0.00946 0.01015 0.01217 Eigenvalues --- 0.01283 0.01460 0.01718 0.01763 0.02136 Eigenvalues --- 0.02255 0.02392 0.02563 0.02830 0.03036 Eigenvalues --- 0.03058 0.03375 0.03584 0.03643 0.04041 Eigenvalues --- 0.04073 0.04371 0.04697 0.04765 0.05415 Eigenvalues --- 0.05477 0.06080 0.06884 0.06957 0.07149 Eigenvalues --- 0.08234 0.08527 0.08924 0.09292 0.09403 Eigenvalues --- 0.10630 0.11242 0.11535 0.12370 0.13240 Eigenvalues --- 0.13477 0.16302 0.18526 0.18780 0.19575 Eigenvalues --- 0.19793 0.20481 0.21712 0.22196 0.22843 Eigenvalues --- 0.22930 0.23279 0.24324 0.24423 0.24721 Eigenvalues --- 0.26112 0.28299 0.29175 0.29927 0.31719 Eigenvalues --- 0.31783 0.33438 0.33820 0.33895 0.33941 Eigenvalues --- 0.34141 0.34220 0.35149 0.35193 0.35720 Eigenvalues --- 0.35840 0.36324 0.37007 0.40232 0.42897 Eigenvalues --- 0.44474 0.45244 0.50043 0.51579 0.55758 Eigenvalues --- 0.59740 Angle between quadratic step and forces= 61.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041011 RMS(Int)= 0.00000016 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 2.87163 -0.00003 0.00000 -0.00009 -0.00009 2.87154 R2 2.92771 0.00000 0.00000 0.00007 0.00007 2.92777 R3 2.92646 0.00001 0.00000 0.00017 0.00017 2.92662 R4 2.06860 0.00001 0.00000 0.00001 0.00001 2.06861 R5 2.58776 -0.00001 0.00000 -0.00002 -0.00002 2.58774 R6 2.70383 0.00000 0.00000 0.00001 0.00001 2.70385 R7 2.69132 0.00000 0.00000 0.00000 0.00000 2.69132 R8 2.05316 0.00000 0.00000 0.00001 0.00001 2.05318 R9 2.71177 0.00000 0.00000 0.00004 0.00004 2.71181 R10 2.57444 -0.00001 0.00000 -0.00004 -0.00004 2.57439 R11 2.57448 -0.00003 0.00000 -0.00008 -0.00008 2.57439 R12 2.69136 -0.00002 0.00000 -0.00004 -0.00004 2.69132 R13 2.49215 -0.00001 0.00000 0.00001 0.00001 2.49215 R14 2.67814 -0.00002 0.00000 -0.00007 -0.00007 2.67807 R15 2.05867 0.00000 0.00000 0.00001 0.00001 2.05868 R16 2.49214 0.00000 0.00000 0.00001 0.00001 2.49215 R17 2.05867 0.00000 0.00000 0.00001 0.00001 2.05868 R18 2.58776 -0.00001 0.00000 -0.00002 -0.00002 2.58774 R19 2.05316 0.00001 0.00000 0.00002 0.00002 2.05318 R20 2.87165 -0.00003 0.00000 -0.00011 -0.00011 2.87154 R21 2.92761 0.00003 0.00000 0.00017 0.00017 2.92778 R22 2.92667 -0.00001 0.00000 -0.00005 -0.00005 2.92662 R23 2.06858 0.00001 0.00000 0.00003 0.00003 2.06861 R24 2.76587 0.00001 0.00000 -0.00006 -0.00006 2.76581 R25 2.07237 0.00000 0.00000 -0.00002 -0.00002 2.07236 R26 2.09345 0.00000 0.00000 0.00003 0.00003 2.09348 R27 2.76592 0.00001 0.00000 -0.00012 -0.00012 2.76581 R28 1.91948 0.00000 0.00000 -0.00003 -0.00003 1.91945 R29 2.09349 0.00000 0.00000 -0.00001 -0.00001 2.09348 R30 2.07238 -0.00001 0.00000 -0.00002 -0.00002 2.07236 R31 2.07090 0.00000 0.00000 0.00000 0.00000 2.07091 R32 2.07151 0.00000 0.00000 0.00002 0.00002 2.07153 A1 1.92848 0.00001 0.00000 0.00015 0.00015 1.92863 A2 1.75776 -0.00001 0.00000 -0.00013 -0.00013 1.75763 A3 1.98687 0.00000 0.00000 0.00002 0.00002 1.98689 A4 1.87648 -0.00001 0.00000 -0.00014 -0.00014 1.87634 A5 1.91587 0.00000 0.00000 0.00019 0.00019 1.91606 A6 1.99101 0.00000 0.00000 -0.00013 -0.00013 1.99088 A7 2.28116 0.00000 0.00000 -0.00003 -0.00003 2.28113 A8 1.88554 0.00001 0.00000 0.00006 0.00006 1.88560 A9 2.11648 0.00000 0.00000 -0.00004 -0.00004 2.11645 A10 2.07515 0.00000 0.00000 0.00004 0.00004 2.07519 A11 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A12 2.06078 0.00000 0.00000 -0.00004 -0.00004 2.06074 A13 2.09155 0.00000 0.00000 -0.00001 -0.00001 2.09153 A14 2.08036 0.00000 0.00000 0.00002 0.00002 2.08038 A15 2.11126 0.00000 0.00000 -0.00001 -0.00001 2.11125 A16 2.11125 0.00000 0.00000 0.00000 0.00000 2.11125 A17 2.09157 0.00000 0.00000 -0.00003 -0.00003 2.09154 A18 2.08035 0.00000 0.00000 0.00003 0.00003 2.08038 A19 2.03273 0.00000 0.00000 0.00001 0.00001 2.03274 A20 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A21 2.04723 0.00000 0.00000 0.00001 0.00001 2.04724 A22 2.09677 0.00000 0.00000 0.00000 0.00000 2.09676 A23 2.13917 0.00000 0.00000 0.00001 0.00001 2.13919 A24 2.09677 0.00000 0.00000 -0.00001 -0.00001 2.09676 A25 2.04724 0.00000 0.00000 -0.00001 -0.00001 2.04724 A26 2.03275 0.00000 0.00000 -0.00001 -0.00001 2.03274 A27 2.07515 0.00001 0.00000 0.00004 0.00004 2.07519 A28 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 A29 2.14727 0.00000 0.00000 -0.00004 -0.00004 2.14722 A30 2.11644 0.00000 0.00000 0.00000 0.00000 2.11645 A31 1.88560 0.00000 0.00000 0.00001 0.00001 1.88560 A32 2.28115 0.00000 0.00000 -0.00001 -0.00001 2.28113 A33 1.92848 0.00001 0.00000 0.00016 0.00016 1.92863 A34 1.75768 -0.00001 0.00000 -0.00005 -0.00005 1.75763 A35 1.98700 -0.00001 0.00000 -0.00011 -0.00011 1.98689 A36 1.87645 0.00001 0.00000 -0.00011 -0.00011 1.87634 A37 1.91597 0.00000 0.00000 0.00010 0.00010 1.91606 A38 1.99087 0.00000 0.00000 0.00001 0.00001 1.99088 A39 1.91486 -0.00001 0.00000 -0.00028 -0.00028 1.91458 A40 1.92381 0.00003 0.00000 0.00052 0.00052 1.92433 A41 1.87982 -0.00001 0.00000 -0.00020 -0.00020 1.87962 A42 1.88306 -0.00001 0.00000 0.00004 0.00004 1.88310 A43 1.98709 0.00000 0.00000 -0.00007 -0.00007 1.98702 A44 1.87479 0.00000 0.00000 0.00003 0.00003 1.87482 A45 2.01790 0.00000 0.00000 -0.00011 -0.00011 2.01779 A46 1.93523 -0.00001 0.00000 0.00025 0.00025 1.93548 A47 1.93501 0.00001 0.00000 0.00046 0.00046 1.93548 A48 1.91481 0.00001 0.00000 -0.00023 -0.00023 1.91458 A49 1.87964 0.00000 0.00000 -0.00002 -0.00002 1.87962 A50 1.92429 -0.00001 0.00000 0.00004 0.00004 1.92433 A51 1.98695 0.00000 0.00000 0.00007 0.00007 1.98702 A52 1.88307 0.00000 0.00000 0.00004 0.00004 1.88310 A53 1.87471 0.00001 0.00000 0.00011 0.00011 1.87482 A54 1.74436 0.00000 0.00000 0.00003 0.00003 1.74439 A55 1.94023 -0.00001 0.00000 -0.00012 -0.00012 1.94011 A56 1.97230 -0.00001 0.00000 -0.00017 -0.00017 1.97213 A57 1.93985 0.00001 0.00000 0.00026 0.00026 1.94011 A58 1.97207 0.00000 0.00000 0.00006 0.00006 1.97213 A59 1.89294 0.00000 0.00000 -0.00006 -0.00006 1.89289 D1 1.65538 0.00001 0.00000 0.00045 0.00045 1.65582 D2 -1.48725 0.00001 0.00000 0.00016 0.00016 -1.48709 D3 -2.64803 0.00000 0.00000 0.00028 0.00028 -2.64774 D4 0.49253 0.00000 0.00000 -0.00001 -0.00001 0.49253 D5 -0.50975 -0.00001 0.00000 0.00006 0.00006 -0.50970 D6 2.63080 -0.00001 0.00000 -0.00023 -0.00023 2.63057 D7 0.82382 -0.00001 0.00000 -0.00050 -0.00050 0.82332 D8 2.99509 -0.00001 0.00000 -0.00057 -0.00057 2.99452 D9 -1.24768 -0.00001 0.00000 -0.00043 -0.00043 -1.24810 D10 -1.07907 0.00000 0.00000 -0.00035 -0.00035 -1.07942 D11 1.09220 0.00000 0.00000 -0.00042 -0.00042 1.09177 D12 3.13261 0.00000 0.00000 -0.00028 -0.00028 3.13233 D13 3.02922 0.00000 0.00000 -0.00022 -0.00022 3.02900 D14 -1.08269 0.00000 0.00000 -0.00030 -0.00030 -1.08299 D15 0.95773 0.00001 0.00000 -0.00015 -0.00015 0.95757 D16 -0.77408 0.00000 0.00000 -0.00005 -0.00005 -0.77412 D17 1.27542 0.00001 0.00000 0.00022 0.00022 1.27564 D18 -2.87454 -0.00001 0.00000 -0.00006 -0.00006 -2.87460 D19 1.24491 0.00000 0.00000 0.00002 0.00002 1.24493 D20 -2.98878 0.00001 0.00000 0.00028 0.00028 -2.98850 D21 -0.85555 0.00000 0.00000 0.00000 0.00000 -0.85556 D22 -2.90945 0.00000 0.00000 0.00008 0.00008 -2.90938 D23 -0.85995 0.00001 0.00000 0.00034 0.00034 -0.85961 D24 1.27327 0.00000 0.00000 0.00006 0.00006 1.27333 D25 3.13586 0.00000 0.00000 -0.00039 -0.00039 3.13546 D26 0.00268 0.00000 0.00000 -0.00032 -0.00032 0.00236 D27 -0.00458 0.00000 0.00000 -0.00007 -0.00007 -0.00466 D28 -3.13777 0.00000 0.00000 0.00000 0.00000 -3.13776 D29 -3.14077 0.00000 0.00000 0.00035 0.00035 -3.14042 D30 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D31 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D32 3.14066 0.00000 0.00000 -0.00024 -0.00024 3.14042 D33 0.00448 0.00000 0.00000 0.00011 0.00011 0.00459 D34 -3.13096 0.00000 0.00000 0.00019 0.00019 -3.13077 D35 3.13808 0.00000 0.00000 0.00003 0.00003 3.13812 D36 0.00264 0.00000 0.00000 0.00012 0.00012 0.00276 D37 -3.13508 0.00000 0.00000 -0.00017 -0.00017 -3.13525 D38 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D39 0.00026 0.00000 0.00000 -0.00026 -0.00026 0.00000 D40 3.13549 0.00000 0.00000 -0.00024 -0.00024 3.13525 D41 3.13944 0.00000 0.00000 0.00008 0.00008 3.13951 D42 0.00407 0.00000 0.00000 0.00016 0.00016 0.00423 D43 -0.00435 0.00000 0.00000 0.00012 0.00012 -0.00423 D44 -3.13962 0.00000 0.00000 0.00010 0.00010 -3.13951 D45 -0.00476 0.00000 0.00000 0.00017 0.00017 -0.00459 D46 -3.13810 0.00000 0.00000 -0.00001 -0.00001 -3.13812 D47 3.13058 0.00000 0.00000 0.00019 0.00019 3.13077 D48 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00276 D49 0.00421 0.00000 0.00000 0.00010 0.00010 0.00430 D50 -3.13879 0.00000 0.00000 0.00015 0.00015 -3.13865 D51 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D52 3.14047 0.00000 0.00000 -0.00027 -0.00027 3.14020 D53 -3.13995 0.00000 0.00000 -0.00025 -0.00025 -3.14020 D54 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D55 -0.00435 0.00000 0.00000 0.00005 0.00005 -0.00430 D56 3.13852 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0.00057 -0.95757 D75 1.08222 0.00001 0.00000 0.00077 0.00077 1.08299 D76 0.77404 0.00001 0.00000 0.00008 0.00008 0.77412 D77 -1.27574 0.00001 0.00000 0.00010 0.00010 -1.27564 D78 2.87467 0.00000 0.00000 -0.00007 -0.00007 2.87460 D79 -1.24490 -0.00001 0.00000 -0.00003 -0.00003 -1.24492 D80 2.98851 0.00000 0.00000 -0.00001 -0.00001 2.98850 D81 0.85574 -0.00001 0.00000 -0.00018 -0.00018 0.85556 D82 2.90945 -0.00001 0.00000 -0.00008 -0.00008 2.90938 D83 0.85968 0.00000 0.00000 -0.00006 -0.00006 0.85961 D84 -1.27310 -0.00001 0.00000 -0.00023 -0.00023 -1.27333 D85 -0.88014 0.00001 0.00000 -0.00088 -0.00088 -0.88102 D86 -3.10162 0.00000 0.00000 -0.00165 -0.00165 -3.10327 D87 -2.97637 -0.00002 0.00000 -0.00137 -0.00137 -2.97774 D88 1.08534 -0.00003 0.00000 -0.00214 -0.00214 1.08319 D89 1.22776 -0.00001 0.00000 -0.00139 -0.00139 1.22637 D90 -0.99371 -0.00002 0.00000 -0.00217 -0.00217 -0.99588 D91 0.88011 0.00001 0.00000 0.00092 0.00092 0.88102 D92 -1.22743 0.00001 0.00000 0.00106 0.00106 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File lengths (MBytes): RWF= 241 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 15:58:53 2019.