Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/385260/Gau-25352.inp" -scrdir="/scratch/webmo-13362/385260/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25353. 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; ----------------- C22H19O4N3 cialis ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 N 8 B8 3 A7 4 D6 0 C 2 B9 3 A8 4 D7 0 C 10 B10 2 A9 3 D8 0 N 11 B11 10 A10 2 D9 0 C 12 B12 11 A11 10 D10 0 H 13 B13 12 A12 11 D11 0 C 13 B14 12 A13 11 D12 0 O 15 B15 13 A14 12 D13 0 N 15 B16 13 A15 12 D14 0 C 17 B17 15 A16 13 D15 0 H 18 B18 17 A17 15 D16 0 H 18 B19 17 A18 15 D17 0 H 18 B20 17 A19 15 D18 0 C 17 B21 15 A20 13 D19 0 C 22 B22 17 A21 15 D20 0 O 23 B23 22 A22 17 D21 0 H 22 B24 17 A23 15 D22 0 H 22 B25 17 A24 15 D23 0 H 11 B26 10 A25 2 D24 0 C 11 B27 10 A26 2 D25 0 C 28 B28 11 A27 10 D26 0 C 29 B29 28 A28 11 D27 0 C 30 B30 29 A29 28 D28 0 C 31 B31 30 A30 29 D29 0 C 32 B32 31 A31 30 D30 0 H 33 B33 32 A32 31 D31 0 H 32 B34 31 A33 30 D32 0 O 31 B35 30 A34 29 D33 0 C 36 B36 31 A35 30 D34 0 O 30 B37 29 A36 28 D35 0 H 37 B38 36 A37 31 D36 0 H 37 B39 36 A38 31 D37 0 H 29 B40 28 A39 11 D38 0 H 9 B41 10 A40 2 D39 0 H 7 B42 8 A41 3 D40 0 H 6 B43 5 A42 4 D41 0 H 5 B44 6 A43 7 D42 0 H 4 B45 5 A44 6 D43 0 H 1 B46 2 A45 3 D44 0 H 1 B47 2 A46 3 D45 0 Variables: B1 1.492 B2 1.33981 B3 1.33803 B4 1.34482 B5 1.34602 B6 1.34456 B7 1.34165 B8 1.26865 B9 1.33712 B10 1.49832 B11 1.48623 B12 1.48454 B13 1.11866 B14 1.52561 B15 1.20852 B16 1.38732 B17 1.45117 B18 1.11408 B19 1.11316 B20 1.11418 B21 1.46122 B22 1.52619 B23 1.2102 B24 1.11431 B25 1.11452 B26 1.1171 B27 1.51958 B28 1.34656 B29 1.33939 B30 1.33372 B31 1.33915 B32 1.34327 B33 1.1029 B34 1.10325 B35 1.35752 B36 1.43209 B37 1.35786 B38 1.11883 B39 1.11852 B40 1.10128 B41 1.04934 B42 1.10301 B43 1.10405 B44 1.10381 B45 1.10268 B46 1.11446 B47 1.11573 A1 131.14867 A2 132.36135 A3 117.74982 A4 121.02528 A5 120.96755 A6 121.17777 A7 108.38169 A8 105.77239 A9 125.88984 A10 110.87912 A11 122.68012 A12 107.89406 A13 110.00354 A14 121.44071 A15 114.61821 A16 117.70673 A17 110.48924 A18 111.0854 A19 110.0099 A20 118.27459 A21 109.72275 A22 119.60323 A23 110.60942 A24 109.53854 A25 106.7392 A26 105.94895 A27 120.47253 A28 119.88653 A29 120.66385 A30 120.51134 A31 118.72128 A32 118.63387 A33 120.12612 A34 110.96102 A35 105.50646 A36 128.41975 A37 109.72202 A38 109.61203 A39 121.11002 A40 124.67128 A41 120.98195 A42 119.60125 A43 119.5735 A44 121.07864 A45 111.68014 A46 106.19328 D1 -0.03525 D2 179.81559 D3 0.07889 D4 0.04499 D5 -0.2193 D6 -179.91384 D7 179.95572 D8 179.50025 D9 -11.12071 D10 -6.28349 D11 148.21504 D12 -100.1911 D13 135.62575 D14 -44.91662 D15 177.95303 D16 57.69647 D17 177.10634 D18 -63.4276 D19 -3.00784 D20 46.00283 D21 135.54486 D22 166.96041 D23 -74.56845 D24 106.41486 D25 -135.17446 D26 67.15087 D27 179.90969 D28 0.66645 D29 0.11712 D30 -0.44068 D31 -179.9501 D32 179.6351 D33 179.82582 D34 -0.19994 D35 -179.64249 D36 119.22885 D37 -118.62661 D38 -0.15651 D39 179.57065 D40 179.85319 D41 -179.89543 D42 179.96395 D43 -179.9789 D44 -28.6851 D45 87.8805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.492 estimate D2E/DX2 ! ! R2 R(1,13) 1.5424 estimate D2E/DX2 ! ! R3 R(1,47) 1.1145 estimate D2E/DX2 ! ! R4 R(1,48) 1.1157 estimate D2E/DX2 ! ! R5 R(2,3) 1.3398 estimate D2E/DX2 ! ! R6 R(2,10) 1.3371 estimate D2E/DX2 ! ! R7 R(3,4) 1.338 estimate D2E/DX2 ! ! R8 R(3,8) 1.3417 estimate D2E/DX2 ! ! R9 R(4,5) 1.3448 estimate D2E/DX2 ! ! R10 R(4,46) 1.1027 estimate D2E/DX2 ! ! R11 R(5,6) 1.346 estimate D2E/DX2 ! ! R12 R(5,45) 1.1038 estimate D2E/DX2 ! ! R13 R(6,7) 1.3446 estimate D2E/DX2 ! ! R14 R(6,44) 1.1041 estimate D2E/DX2 ! ! R15 R(7,8) 1.3378 estimate D2E/DX2 ! ! R16 R(7,43) 1.103 estimate D2E/DX2 ! ! R17 R(8,9) 1.2687 estimate D2E/DX2 ! ! R18 R(9,10) 1.2694 estimate D2E/DX2 ! ! R19 R(9,42) 1.0493 estimate D2E/DX2 ! ! R20 R(10,11) 1.4983 estimate D2E/DX2 ! ! R21 R(11,12) 1.4862 estimate D2E/DX2 ! ! R22 R(11,27) 1.1171 estimate D2E/DX2 ! ! R23 R(11,28) 1.5196 estimate D2E/DX2 ! ! R24 R(12,13) 1.4845 estimate D2E/DX2 ! ! R25 R(12,23) 1.3953 estimate D2E/DX2 ! ! R26 R(13,14) 1.1187 estimate D2E/DX2 ! ! R27 R(13,15) 1.5256 estimate D2E/DX2 ! ! R28 R(15,16) 1.2085 estimate D2E/DX2 ! ! R29 R(15,17) 1.3873 estimate D2E/DX2 ! ! R30 R(17,18) 1.4512 estimate D2E/DX2 ! ! R31 R(17,22) 1.4612 estimate D2E/DX2 ! ! R32 R(18,19) 1.1141 estimate D2E/DX2 ! ! R33 R(18,20) 1.1132 estimate D2E/DX2 ! ! R34 R(18,21) 1.1142 estimate D2E/DX2 ! ! R35 R(22,23) 1.5262 estimate D2E/DX2 ! ! R36 R(22,25) 1.1143 estimate D2E/DX2 ! ! R37 R(22,26) 1.1145 estimate D2E/DX2 ! ! R38 R(23,24) 1.2102 estimate D2E/DX2 ! ! R39 R(28,29) 1.3466 estimate D2E/DX2 ! ! R40 R(28,33) 1.3477 estimate D2E/DX2 ! ! R41 R(29,30) 1.3394 estimate D2E/DX2 ! ! R42 R(29,41) 1.1013 estimate D2E/DX2 ! ! R43 R(30,31) 1.3337 estimate D2E/DX2 ! ! R44 R(30,38) 1.3579 estimate D2E/DX2 ! ! R45 R(31,32) 1.3392 estimate D2E/DX2 ! ! R46 R(31,36) 1.3575 estimate D2E/DX2 ! ! R47 R(32,33) 1.3433 estimate D2E/DX2 ! ! R48 R(32,35) 1.1033 estimate D2E/DX2 ! ! R49 R(33,34) 1.1029 estimate D2E/DX2 ! ! R50 R(36,37) 1.4321 estimate D2E/DX2 ! ! R51 R(37,38) 1.4323 estimate D2E/DX2 ! ! R52 R(37,39) 1.1188 estimate D2E/DX2 ! ! R53 R(37,40) 1.1185 estimate D2E/DX2 ! ! A1 A(2,1,13) 109.932 estimate D2E/DX2 ! ! A2 A(2,1,47) 111.6801 estimate D2E/DX2 ! ! A3 A(2,1,48) 106.1933 estimate D2E/DX2 ! ! A4 A(13,1,47) 111.6872 estimate D2E/DX2 ! ! A5 A(13,1,48) 109.9365 estimate D2E/DX2 ! ! A6 A(47,1,48) 107.2219 estimate D2E/DX2 ! ! A7 A(1,2,3) 131.1487 estimate D2E/DX2 ! ! A8 A(1,2,10) 123.0789 estimate D2E/DX2 ! ! A9 A(3,2,10) 105.7724 estimate D2E/DX2 ! ! A10 A(2,3,4) 132.3614 estimate D2E/DX2 ! ! A11 A(2,3,8) 106.4609 estimate D2E/DX2 ! ! A12 A(4,3,8) 121.1778 estimate D2E/DX2 ! ! A13 A(3,4,5) 117.7498 estimate D2E/DX2 ! ! A14 A(3,4,46) 121.1715 estimate D2E/DX2 ! ! A15 A(5,4,46) 121.0786 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.0253 estimate D2E/DX2 ! ! A17 A(4,5,45) 119.4012 estimate D2E/DX2 ! ! A18 A(6,5,45) 119.5735 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.9676 estimate D2E/DX2 ! ! A20 A(5,6,44) 119.6013 estimate D2E/DX2 ! ! A21 A(7,6,44) 119.4312 estimate D2E/DX2 ! ! A22 A(6,7,8) 117.696 estimate D2E/DX2 ! ! A23 A(6,7,43) 121.322 estimate D2E/DX2 ! ! A24 A(8,7,43) 120.982 estimate D2E/DX2 ! ! A25 A(3,8,7) 121.3832 estimate D2E/DX2 ! ! A26 A(3,8,9) 108.3817 estimate D2E/DX2 ! ! A27 A(7,8,9) 130.2349 estimate D2E/DX2 ! ! A28 A(8,9,10) 110.3449 estimate D2E/DX2 ! ! A29 A(8,9,42) 124.9817 estimate D2E/DX2 ! ! A30 A(10,9,42) 124.6713 estimate D2E/DX2 ! ! A31 A(2,10,9) 109.0401 estimate D2E/DX2 ! ! A32 A(2,10,11) 125.8898 estimate D2E/DX2 ! ! A33 A(9,10,11) 125.0683 estimate D2E/DX2 ! ! A34 A(10,11,12) 110.8791 estimate D2E/DX2 ! ! A35 A(10,11,27) 106.7392 estimate D2E/DX2 ! ! A36 A(10,11,28) 105.949 estimate D2E/DX2 ! ! A37 A(12,11,27) 108.1189 estimate D2E/DX2 ! ! A38 A(12,11,28) 113.8992 estimate D2E/DX2 ! ! A39 A(27,11,28) 111.0356 estimate D2E/DX2 ! ! A40 A(11,12,13) 122.6801 estimate D2E/DX2 ! ! A41 A(11,12,23) 114.6516 estimate D2E/DX2 ! ! A42 A(13,12,23) 115.5205 estimate D2E/DX2 ! ! A43 A(1,13,12) 114.7425 estimate D2E/DX2 ! ! A44 A(1,13,14) 104.0248 estimate D2E/DX2 ! ! A45 A(1,13,15) 116.0231 estimate D2E/DX2 ! ! A46 A(12,13,14) 107.8941 estimate D2E/DX2 ! ! A47 A(12,13,15) 110.0035 estimate D2E/DX2 ! ! A48 A(14,13,15) 102.9433 estimate D2E/DX2 ! ! A49 A(13,15,16) 121.4407 estimate D2E/DX2 ! ! A50 A(13,15,17) 114.6182 estimate D2E/DX2 ! ! A51 A(16,15,17) 123.9387 estimate D2E/DX2 ! ! A52 A(15,17,18) 117.7067 estimate D2E/DX2 ! ! A53 A(15,17,22) 118.2746 estimate D2E/DX2 ! ! A54 A(18,17,22) 124.0111 estimate D2E/DX2 ! ! A55 A(17,18,19) 110.4892 estimate D2E/DX2 ! ! A56 A(17,18,20) 111.0854 estimate D2E/DX2 ! ! A57 A(17,18,21) 110.0099 estimate D2E/DX2 ! ! A58 A(19,18,20) 107.6537 estimate D2E/DX2 ! ! A59 A(19,18,21) 109.5841 estimate D2E/DX2 ! ! A60 A(20,18,21) 107.9485 estimate D2E/DX2 ! ! A61 A(17,22,23) 109.7228 estimate D2E/DX2 ! ! A62 A(17,22,25) 110.6094 estimate D2E/DX2 ! ! A63 A(17,22,26) 109.5385 estimate D2E/DX2 ! ! A64 A(23,22,25) 109.5391 estimate D2E/DX2 ! ! A65 A(23,22,26) 109.7758 estimate D2E/DX2 ! ! A66 A(25,22,26) 107.6253 estimate D2E/DX2 ! ! A67 A(12,23,22) 116.4496 estimate D2E/DX2 ! ! A68 A(12,23,24) 123.889 estimate D2E/DX2 ! ! A69 A(22,23,24) 119.6032 estimate D2E/DX2 ! ! A70 A(11,28,29) 120.4725 estimate D2E/DX2 ! ! A71 A(11,28,33) 120.7895 estimate D2E/DX2 ! ! A72 A(29,28,33) 118.7302 estimate D2E/DX2 ! ! A73 A(28,29,30) 119.8865 estimate D2E/DX2 ! ! A74 A(28,29,41) 121.11 estimate D2E/DX2 ! ! A75 A(30,29,41) 119.0034 estimate D2E/DX2 ! ! A76 A(29,30,31) 120.6639 estimate D2E/DX2 ! ! A77 A(29,30,38) 128.4197 estimate D2E/DX2 ! ! A78 A(31,30,38) 110.9158 estimate D2E/DX2 ! ! A79 A(30,31,32) 120.5113 estimate D2E/DX2 ! ! A80 A(30,31,36) 110.961 estimate D2E/DX2 ! ! A81 A(32,31,36) 128.5269 estimate D2E/DX2 ! ! A82 A(31,32,33) 118.7213 estimate D2E/DX2 ! ! A83 A(31,32,35) 120.1261 estimate D2E/DX2 ! ! A84 A(33,32,35) 121.1525 estimate D2E/DX2 ! ! A85 A(28,33,32) 121.4782 estimate D2E/DX2 ! ! A86 A(28,33,34) 119.8879 estimate D2E/DX2 ! ! A87 A(32,33,34) 118.6339 estimate D2E/DX2 ! ! A88 A(31,36,37) 105.5065 estimate D2E/DX2 ! ! A89 A(36,37,38) 107.105 estimate D2E/DX2 ! ! A90 A(36,37,39) 109.722 estimate D2E/DX2 ! ! A91 A(36,37,40) 109.612 estimate D2E/DX2 ! ! A92 A(38,37,39) 109.6844 estimate D2E/DX2 ! ! A93 A(38,37,40) 109.6253 estimate D2E/DX2 ! ! A94 A(39,37,40) 111.0096 estimate D2E/DX2 ! ! A95 A(30,38,37) 105.5112 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -153.2382 estimate D2E/DX2 ! ! D2 D(13,1,2,10) 26.7721 estimate D2E/DX2 ! ! D3 D(47,1,2,3) -28.6851 estimate D2E/DX2 ! ! D4 D(47,1,2,10) 151.3253 estimate D2E/DX2 ! ! D5 D(48,1,2,3) 87.8805 estimate D2E/DX2 ! ! D6 D(48,1,2,10) -92.1091 estimate D2E/DX2 ! ! D7 D(2,1,13,12) -40.6337 estimate D2E/DX2 ! ! D8 D(2,1,13,14) -158.2679 estimate D2E/DX2 ! ! D9 D(2,1,13,15) 89.4683 estimate D2E/DX2 ! ! D10 D(47,1,13,12) -165.1828 estimate D2E/DX2 ! ! D11 D(47,1,13,14) 77.183 estimate D2E/DX2 ! ! D12 D(47,1,13,15) -35.0808 estimate D2E/DX2 ! ! D13 D(48,1,13,12) 75.9234 estimate D2E/DX2 ! ! D14 D(48,1,13,14) -41.7108 estimate D2E/DX2 ! ! D15 D(48,1,13,15) -153.9746 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -0.0352 estimate D2E/DX2 ! ! D17 D(1,2,3,8) 179.9959 estimate D2E/DX2 ! ! D18 D(10,2,3,4) 179.9557 estimate D2E/DX2 ! ! D19 D(10,2,3,8) -0.0132 estimate D2E/DX2 ! ! D20 D(1,2,10,9) 179.9545 estimate D2E/DX2 ! ! D21 D(1,2,10,11) -0.5079 estimate D2E/DX2 ! ! D22 D(3,2,10,9) -0.0374 estimate D2E/DX2 ! ! D23 D(3,2,10,11) 179.5003 estimate D2E/DX2 ! ! D24 D(2,3,4,5) 179.8156 estimate D2E/DX2 ! ! D25 D(2,3,4,46) -0.1266 estimate D2E/DX2 ! ! D26 D(8,3,4,5) -0.2193 estimate D2E/DX2 ! ! D27 D(8,3,4,46) 179.8385 estimate D2E/DX2 ! ! D28 D(2,3,8,7) -179.7856 estimate D2E/DX2 ! ! D29 D(2,3,8,9) 0.0593 estimate D2E/DX2 ! ! D30 D(4,3,8,7) 0.2413 estimate D2E/DX2 ! ! D31 D(4,3,8,9) -179.9138 estimate D2E/DX2 ! ! D32 D(3,4,5,6) 0.0789 estimate D2E/DX2 ! ! D33 D(3,4,5,45) -179.8402 estimate D2E/DX2 ! ! D34 D(46,4,5,6) -179.9789 estimate D2E/DX2 ! ! D35 D(46,4,5,45) 0.102 estimate D2E/DX2 ! ! D36 D(4,5,6,7) 0.045 estimate D2E/DX2 ! ! D37 D(4,5,6,44) -179.8954 estimate D2E/DX2 ! ! D38 D(45,5,6,7) 179.964 estimate D2E/DX2 ! ! D39 D(45,5,6,44) 0.0235 estimate D2E/DX2 ! ! D40 D(5,6,7,8) -0.0301 estimate D2E/DX2 ! ! D41 D(5,6,7,43) -179.9936 estimate D2E/DX2 ! ! D42 D(44,6,7,8) 179.9104 estimate D2E/DX2 ! ! D43 D(44,6,7,43) -0.0531 estimate D2E/DX2 ! ! D44 D(6,7,8,3) -0.1105 estimate D2E/DX2 ! ! D45 D(6,7,8,9) -179.9176 estimate D2E/DX2 ! ! D46 D(43,7,8,3) 179.8532 estimate D2E/DX2 ! ! D47 D(43,7,8,9) 0.046 estimate D2E/DX2 ! ! D48 D(3,8,9,10) -0.0853 estimate D2E/DX2 ! ! D49 D(3,8,9,42) -179.5767 estimate D2E/DX2 ! ! D50 D(7,8,9,10) 179.7412 estimate D2E/DX2 ! ! D51 D(7,8,9,42) 0.2498 estimate D2E/DX2 ! ! D52 D(8,9,10,2) 0.0773 estimate D2E/DX2 ! ! D53 D(8,9,10,11) -179.4651 estimate D2E/DX2 ! ! D54 D(42,9,10,2) 179.5707 estimate D2E/DX2 ! ! D55 D(42,9,10,11) 0.0283 estimate D2E/DX2 ! ! D56 D(2,10,11,12) -11.1207 estimate D2E/DX2 ! ! D57 D(2,10,11,27) 106.4149 estimate D2E/DX2 ! ! D58 D(2,10,11,28) -135.1745 estimate D2E/DX2 ! ! D59 D(9,10,11,12) 168.3453 estimate D2E/DX2 ! ! D60 D(9,10,11,27) -74.1191 estimate D2E/DX2 ! ! D61 D(9,10,11,28) 44.2916 estimate D2E/DX2 ! ! D62 D(10,11,12,13) -6.2835 estimate D2E/DX2 ! ! D63 D(10,11,12,23) -155.3306 estimate D2E/DX2 ! ! D64 D(27,11,12,13) -122.973 estimate D2E/DX2 ! ! D65 D(27,11,12,23) 87.9798 estimate D2E/DX2 ! ! D66 D(28,11,12,13) 113.1031 estimate D2E/DX2 ! ! D67 D(28,11,12,23) -35.944 estimate D2E/DX2 ! ! D68 D(10,11,28,29) 67.1509 estimate D2E/DX2 ! ! D69 D(10,11,28,33) -111.8218 estimate D2E/DX2 ! ! D70 D(12,11,28,29) -54.9941 estimate D2E/DX2 ! ! D71 D(12,11,28,33) 126.0332 estimate D2E/DX2 ! ! D72 D(27,11,28,29) -177.3283 estimate D2E/DX2 ! ! D73 D(27,11,28,33) 3.699 estimate D2E/DX2 ! ! D74 D(11,12,13,1) 32.7983 estimate D2E/DX2 ! ! D75 D(11,12,13,14) 148.215 estimate D2E/DX2 ! ! D76 D(11,12,13,15) -100.1911 estimate D2E/DX2 ! ! D77 D(23,12,13,1) -178.3998 estimate D2E/DX2 ! ! D78 D(23,12,13,14) -62.983 estimate D2E/DX2 ! ! D79 D(23,12,13,15) 48.6109 estimate D2E/DX2 ! ! D80 D(11,12,23,22) 145.9943 estimate D2E/DX2 ! ! D81 D(11,12,23,24) -31.2133 estimate D2E/DX2 ! ! D82 D(13,12,23,22) -5.3386 estimate D2E/DX2 ! ! D83 D(13,12,23,24) 177.4538 estimate D2E/DX2 ! ! D84 D(1,13,15,16) 3.2958 estimate D2E/DX2 ! ! D85 D(1,13,15,17) -177.2466 estimate D2E/DX2 ! ! D86 D(12,13,15,16) 135.6258 estimate D2E/DX2 ! ! D87 D(12,13,15,17) -44.9166 estimate D2E/DX2 ! ! D88 D(14,13,15,16) -109.5917 estimate D2E/DX2 ! ! D89 D(14,13,15,17) 69.8659 estimate D2E/DX2 ! ! D90 D(13,15,17,18) 177.953 estimate D2E/DX2 ! ! D91 D(13,15,17,22) -3.0078 estimate D2E/DX2 ! ! D92 D(16,15,17,18) -2.6047 estimate D2E/DX2 ! ! D93 D(16,15,17,22) 176.4344 estimate D2E/DX2 ! ! D94 D(15,17,18,19) 57.6965 estimate D2E/DX2 ! ! D95 D(15,17,18,20) 177.1063 estimate D2E/DX2 ! ! D96 D(15,17,18,21) -63.4276 estimate D2E/DX2 ! ! D97 D(22,17,18,19) -121.2827 estimate D2E/DX2 ! ! D98 D(22,17,18,20) -1.8728 estimate D2E/DX2 ! ! D99 D(22,17,18,21) 117.5933 estimate D2E/DX2 ! ! D100 D(15,17,22,23) 46.0028 estimate D2E/DX2 ! ! D101 D(15,17,22,25) 166.9604 estimate D2E/DX2 ! ! D102 D(15,17,22,26) -74.5684 estimate D2E/DX2 ! ! D103 D(18,17,22,23) -135.0234 estimate D2E/DX2 ! ! D104 D(18,17,22,25) -14.0659 estimate D2E/DX2 ! ! D105 D(18,17,22,26) 104.4053 estimate D2E/DX2 ! ! D106 D(17,22,23,12) -41.7892 estimate D2E/DX2 ! ! D107 D(17,22,23,24) 135.5449 estimate D2E/DX2 ! ! D108 D(25,22,23,12) -163.3906 estimate D2E/DX2 ! ! D109 D(25,22,23,24) 13.9434 estimate D2E/DX2 ! ! D110 D(26,22,23,12) 78.6382 estimate D2E/DX2 ! ! D111 D(26,22,23,24) -104.0277 estimate D2E/DX2 ! ! D112 D(11,28,29,30) 179.9097 estimate D2E/DX2 ! ! D113 D(11,28,29,41) -0.1565 estimate D2E/DX2 ! ! D114 D(33,28,29,30) -1.0967 estimate D2E/DX2 ! ! D115 D(33,28,29,41) 178.8371 estimate D2E/DX2 ! ! D116 D(11,28,33,32) 179.7698 estimate D2E/DX2 ! ! D117 D(11,28,33,34) -0.2946 estimate D2E/DX2 ! ! D118 D(29,28,33,32) 0.7796 estimate D2E/DX2 ! ! D119 D(29,28,33,34) -179.2849 estimate D2E/DX2 ! ! D120 D(28,29,30,31) 0.6665 estimate D2E/DX2 ! ! D121 D(28,29,30,38) -179.6425 estimate D2E/DX2 ! ! D122 D(41,29,30,31) -179.2687 estimate D2E/DX2 ! ! D123 D(41,29,30,38) 0.4223 estimate D2E/DX2 ! ! D124 D(29,30,31,32) 0.1171 estimate D2E/DX2 ! ! D125 D(29,30,31,36) 179.8258 estimate D2E/DX2 ! ! D126 D(38,30,31,32) -179.6238 estimate D2E/DX2 ! ! D127 D(38,30,31,36) 0.0849 estimate D2E/DX2 ! ! D128 D(29,30,38,37) -179.646 estimate D2E/DX2 ! ! D129 D(31,30,38,37) 0.0695 estimate D2E/DX2 ! ! D130 D(30,31,32,33) -0.4407 estimate D2E/DX2 ! ! D131 D(30,31,32,35) 179.6351 estimate D2E/DX2 ! ! D132 D(36,31,32,33) 179.907 estimate D2E/DX2 ! ! D133 D(36,31,32,35) -0.0172 estimate D2E/DX2 ! ! D134 D(30,31,36,37) -0.1999 estimate D2E/DX2 ! ! D135 D(32,31,36,37) 179.4793 estimate D2E/DX2 ! ! D136 D(31,32,33,28) -0.0138 estimate D2E/DX2 ! ! D137 D(31,32,33,34) -179.9501 estimate D2E/DX2 ! ! D138 D(35,32,33,28) 179.9096 estimate D2E/DX2 ! ! D139 D(35,32,33,34) -0.0267 estimate D2E/DX2 ! ! D140 D(31,36,37,38) 0.2356 estimate D2E/DX2 ! ! D141 D(31,36,37,39) 119.2288 estimate D2E/DX2 ! ! D142 D(31,36,37,40) -118.6266 estimate D2E/DX2 ! ! D143 D(36,37,38,30) -0.188 estimate D2E/DX2 ! ! D144 D(39,37,38,30) -119.2055 estimate D2E/DX2 ! ! D145 D(40,37,38,30) 118.6657 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 288 maximum allowed number of steps= 288. 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 1.492004 3 6 0 1.008885 0.000000 2.373621 4 6 0 2.338346 -0.000608 2.222384 5 6 0 3.095018 0.003431 3.334123 6 6 0 2.531819 0.006342 4.556645 7 6 0 1.195204 0.004392 4.702626 8 6 0 0.448514 0.000093 3.592641 9 7 0 -0.812461 -0.001101 3.453292 10 6 0 -1.120395 -0.000203 2.221794 11 6 0 -2.518877 0.010303 1.684124 12 7 0 -2.523017 0.289011 0.224269 13 6 0 -1.294665 0.652898 -0.525800 14 1 0 -1.396297 0.254086 -1.566005 15 6 0 -1.243097 2.162230 -0.742021 16 8 0 -0.224966 2.789583 -0.567805 17 7 0 -2.439793 2.727716 -1.157712 18 6 0 -2.478613 4.166867 -1.339986 19 1 0 -1.708452 4.487330 -2.078444 20 1 0 -3.470845 4.495412 -1.722949 21 1 0 -2.299228 4.679365 -0.367071 22 6 0 -3.574865 1.841537 -1.405624 23 6 0 -3.708872 0.843181 -0.259078 24 8 0 -4.801073 0.612871 0.208500 25 1 0 -4.517265 2.428486 -1.500763 26 1 0 -3.419025 1.295623 -2.364711 27 1 0 -2.932453 -1.015153 1.843206 28 6 0 -3.275721 1.037734 2.509170 29 6 0 -2.968400 2.345723 2.419979 30 6 0 -3.644320 3.241479 3.151227 31 6 0 -4.613411 2.850686 3.980056 32 6 0 -4.926020 1.553805 4.097135 33 6 0 -4.251325 0.657886 3.357884 34 1 0 -4.510531 -0.409731 3.454828 35 1 0 -5.724721 1.237027 4.789158 36 8 0 -5.161291 3.913860 4.622204 37 6 0 -4.452200 5.060236 4.138587 38 8 0 -3.485963 4.589460 3.191913 39 1 0 -5.164740 5.759639 3.633698 40 1 0 -3.929816 5.564942 4.989158 41 1 0 -2.165328 2.697382 1.753469 42 1 0 -1.504861 0.005016 4.241743 43 1 0 0.727496 0.006862 5.701559 44 1 0 3.175510 0.011389 5.453622 45 1 0 4.194892 0.005727 3.241009 46 1 0 2.798796 -0.003343 1.220445 47 1 0 0.908522 0.497094 -0.411709 48 1 0 0.039627 -1.070736 -0.311154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492004 0.000000 3 C 2.579133 1.339813 0.000000 4 C 3.225965 2.449758 1.338035 0.000000 5 C 4.549233 3.601743 2.296634 1.344817 0.000000 6 C 5.212788 3.975194 2.661758 2.342275 1.346017 7 C 4.852136 3.425876 2.336450 2.731007 2.341388 8 C 3.620529 2.147985 1.341650 2.334324 2.659103 9 N 3.547580 2.122910 2.117308 3.382709 3.909299 10 C 2.488303 1.337116 2.134687 3.458741 4.359702 11 C 3.030036 2.526214 3.594526 4.886967 5.851355 12 N 2.549400 2.838361 4.144584 5.263952 6.427680 13 C 1.542368 2.484747 3.760222 4.601995 5.881338 14 H 2.113427 3.371294 4.622782 5.325815 6.651766 15 C 2.602139 3.348342 4.410656 5.127601 6.332030 16 O 2.855659 3.474939 4.237470 4.705411 5.831808 17 N 3.838401 4.518188 5.639516 6.457509 7.631019 18 C 5.030096 5.614844 6.581512 7.298042 8.381340 19 H 5.232100 5.983564 6.880475 7.417229 8.513199 20 H 5.934985 6.526210 7.553714 8.338258 9.426687 21 H 5.226629 5.535257 6.352281 7.079161 8.041212 22 C 4.259895 4.956528 6.219705 7.177883 8.386369 23 C 3.812323 4.187240 5.468025 6.590787 7.740103 24 O 4.844521 5.007324 6.230488 7.443345 8.514059 25 H 5.343737 5.938004 7.172638 8.170785 9.338302 26 H 4.354334 5.314379 6.613382 7.474555 8.750956 27 H 3.609325 3.123005 4.104391 5.380929 6.292119 28 C 4.254782 3.583555 4.410569 5.716480 6.506662 29 C 4.491115 3.895504 4.617723 5.805675 6.564071 30 C 5.806762 5.151822 5.724000 6.867763 7.479110 31 C 6.726872 5.966605 6.505172 7.716619 8.242813 32 C 6.592913 5.785040 6.372434 7.661717 8.205054 33 C 5.457286 4.689146 5.391790 6.719132 7.375476 34 H 5.696367 4.936137 5.639224 6.970897 7.617720 35 H 7.565626 6.721152 7.259924 8.551790 9.023673 36 O 7.957512 7.194121 7.644966 8.793563 9.225901 37 C 7.909233 7.241027 7.651441 8.683058 9.120249 38 O 6.588125 6.008725 6.475833 7.478722 8.022544 39 H 8.547031 8.027131 8.536679 9.563919 10.072104 40 H 8.444154 7.657814 7.886722 8.827244 9.111413 41 H 3.878037 3.468844 4.211424 5.270874 6.117768 42 H 4.500779 3.134596 3.131904 4.341437 4.688568 43 H 5.747788 4.271960 3.339820 3.833999 3.348123 44 H 6.310783 5.077244 3.765740 3.337946 2.121042 45 H 5.301065 4.544906 3.301974 2.117641 1.103811 46 H 3.053319 2.811941 2.129226 1.102680 2.134344 47 H 1.114459 2.167173 2.831119 3.038182 4.365286 48 H 1.115734 2.097481 3.048599 3.584424 4.876197 6 7 8 9 10 6 C 0.000000 7 C 1.344564 0.000000 8 C 2.295540 1.337772 0.000000 9 N 3.521598 2.364653 1.268651 0.000000 10 C 4.334771 3.393604 2.083434 1.269414 0.000000 11 C 5.810415 4.785999 3.528165 2.458036 1.498316 12 N 6.663389 5.827681 4.501044 3.665618 2.457865 13 C 6.394628 5.827217 4.519556 4.061209 2.829520 14 H 7.278619 6.787780 5.484475 5.059578 3.806337 15 C 6.853736 6.343955 5.130855 4.739842 3.670881 16 O 6.450293 6.127938 5.054122 4.929735 4.045561 17 N 8.048396 7.414396 6.192585 5.599644 4.539099 18 C 8.785480 8.205870 7.089491 6.566851 5.647611 19 H 9.059997 8.631968 7.546456 7.179758 6.243061 20 H 9.778395 9.123009 7.989040 7.353850 6.426209 21 H 8.331815 7.730994 6.717514 6.221930 5.476333 22 C 8.729730 7.964885 6.675414 5.885173 4.751273 23 C 7.927024 7.026524 5.729781 4.783691 3.683237 24 O 8.546669 7.518162 6.275832 5.178288 4.239882 25 H 9.604611 8.774428 7.516570 6.646137 5.594166 26 H 9.218457 8.538480 7.219854 6.505754 5.291398 27 H 6.185828 5.123799 3.939820 2.848692 2.111163 28 C 6.243672 5.086081 4.015038 2.835171 2.409425 29 C 6.347476 5.294139 4.307251 3.350133 2.992953 30 C 7.112384 6.025493 5.239534 4.315668 4.212189 31 C 7.712137 6.508726 5.822289 4.780940 4.839443 32 C 7.630541 6.343240 5.617308 4.444506 4.518255 33 C 6.919001 5.648015 4.751451 3.502735 3.395071 34 H 7.140154 5.855247 4.977858 3.720578 3.630579 35 H 8.350994 7.029384 6.408625 5.239064 5.414971 36 O 8.628843 7.462938 6.917187 5.967042 6.116428 37 C 8.630941 7.600848 7.065416 6.271719 6.354767 38 O 7.686427 6.724466 6.058299 5.318758 5.253765 39 H 9.653459 8.643748 8.042554 7.222257 7.178160 40 H 8.534508 7.567540 7.217173 6.561831 6.820703 41 H 6.096120 5.219473 4.182116 3.464312 2.930559 42 H 4.048944 2.739118 2.058404 1.049337 2.056218 43 H 2.136916 1.103007 2.127301 2.725111 3.939989 44 H 1.104053 2.117936 3.301498 4.461545 5.375839 45 H 2.120545 3.336833 3.762849 5.011856 5.412127 46 H 3.346879 3.833686 3.339334 4.245796 4.045092 47 H 5.249806 5.146004 4.061211 4.260072 3.361420 48 H 5.573741 5.256353 4.068597 4.005151 2.984547 11 12 13 14 15 11 C 0.000000 12 N 1.486227 0.000000 13 C 2.606796 1.484543 0.000000 14 H 3.447165 2.115608 1.118662 0.000000 15 C 3.484907 2.465941 1.525613 2.084090 0.000000 16 O 4.249424 3.487303 2.389862 2.966000 1.208516 17 N 3.932762 2.804297 2.452652 2.715591 1.387320 18 C 5.140417 4.181702 3.796394 4.065998 2.429533 19 H 5.904022 4.857148 4.157498 4.275557 2.721887 20 H 5.712319 4.731157 4.575351 4.724111 3.371768 21 H 5.104487 4.435649 4.152924 4.672882 2.755353 22 C 3.743671 2.484608 2.717768 2.700349 2.445477 23 C 2.426068 1.395343 2.436338 2.720863 2.837812 24 O 2.783698 2.301016 3.582694 3.856176 3.995397 25 H 4.470422 3.395603 3.806365 3.804302 3.371463 26 H 4.342278 2.918718 2.882289 2.411257 2.849350 27 H 1.117101 2.118829 3.328203 3.948856 4.430924 28 C 1.519582 2.519508 3.644684 4.555588 3.995784 29 C 2.489526 3.041311 3.787434 4.768072 3.606741 30 C 3.722836 4.305980 5.073673 6.019169 4.699790 31 C 4.210243 5.003784 6.012244 6.917437 5.842174 32 C 3.741572 4.730034 5.947260 6.798483 6.111590 33 C 2.494437 3.597591 4.881073 5.706043 5.302991 34 H 2.697871 3.856807 5.226507 5.945407 5.908015 35 H 4.628555 5.655780 6.943729 7.751743 7.178780 36 O 5.554496 6.280275 7.217106 8.115605 6.869888 37 C 5.938346 6.465928 7.152004 8.061016 6.520514 38 O 4.917048 5.313007 5.841207 6.767566 5.137872 39 H 6.622408 6.966396 7.639221 8.458675 6.889669 40 H 6.615740 7.246979 7.841362 8.808749 7.186328 41 H 2.711125 2.875178 3.183243 4.192852 2.713737 42 H 2.751303 4.154201 4.815953 5.814099 5.436910 43 H 5.165145 6.375433 6.579248 7.575559 7.074501 44 H 6.828994 7.739278 7.493163 8.380661 7.907983 45 H 6.891923 7.369619 6.689015 7.377700 7.077200 46 H 5.337867 5.422133 4.498494 5.042754 4.987773 47 H 4.046794 3.496173 2.211634 2.589139 2.740666 48 H 3.419901 2.950040 2.190279 2.321999 3.504725 16 17 18 19 20 16 O 0.000000 17 N 2.292875 0.000000 18 C 2.751744 1.451167 0.000000 19 H 2.713872 2.116329 1.114076 0.000000 20 H 3.844468 2.123042 1.113160 1.797908 0.000000 21 H 2.813207 2.110405 1.114181 1.820630 1.801369 22 C 3.580860 1.461219 2.571621 3.307024 2.674802 23 C 4.002673 2.443272 3.705238 4.537797 3.941874 24 O 5.126546 3.451775 4.519128 5.459474 4.535871 25 H 4.407338 2.126761 2.684012 3.530154 2.327347 26 H 3.957625 2.113440 3.190372 3.632493 3.263923 27 H 5.255424 4.822582 6.098526 6.866938 6.585868 28 C 4.673741 4.123207 5.024227 5.949978 5.468495 29 C 4.080477 3.636649 4.206399 5.139043 4.694408 30 C 5.072217 4.503531 4.731407 5.713947 5.035874 31 C 6.320223 5.580000 5.881543 6.915404 6.044406 32 C 6.737115 5.930667 6.510006 7.556196 6.681614 33 C 6.013879 5.287387 6.125802 7.119306 6.414875 34 H 6.692029 5.950383 6.932833 7.902528 7.207686 35 H 7.832929 6.955442 7.529116 8.594117 7.622635 36 O 7.250345 6.497763 6.542820 7.559739 6.592175 37 C 6.721272 6.127088 5.891343 6.819666 5.969898 38 O 5.292366 4.845596 4.661700 5.562970 4.915785 39 H 7.132687 6.290906 5.872796 6.796562 5.758577 40 H 7.232453 6.932102 6.642189 7.486435 6.812263 41 H 3.026850 2.924249 3.439041 4.253964 4.125866 42 H 5.702955 6.118930 7.030284 7.750958 7.720511 43 H 6.925001 8.030216 8.784539 9.302520 9.638281 44 H 7.452462 9.089544 9.766791 10.030909 10.760282 45 H 6.464679 8.412908 9.101444 9.123092 10.176526 46 H 4.487918 6.368448 7.197048 7.166875 8.258980 47 H 2.562160 4.091871 5.079529 5.054556 6.073282 48 H 3.877879 4.614372 5.901908 6.088612 6.730422 21 22 23 24 25 21 H 0.000000 22 C 3.280109 0.000000 23 C 4.088407 1.526186 0.000000 24 O 4.809042 2.370359 1.210196 0.000000 25 H 3.357291 1.114306 2.169902 2.509698 0.000000 26 H 4.085856 1.114520 2.173110 2.999604 1.798866 27 H 6.141159 4.373588 2.911327 2.968917 5.054939 28 C 4.742128 4.007643 2.808676 2.792900 4.422124 29 C 3.696123 3.906052 3.159632 3.354416 4.216403 30 C 4.031775 4.767552 4.169673 4.111848 4.802499 31 C 5.253287 5.576962 4.776873 4.389495 5.497897 32 C 6.049653 5.673515 4.578540 4.002806 5.680547 33 C 5.818786 4.954760 3.662104 3.197323 5.178051 34 H 6.737631 5.437616 4.000692 3.415959 5.710815 35 H 7.083106 6.585031 5.450086 4.714353 6.514647 36 O 5.802609 6.568561 5.946890 5.523321 6.333390 37 C 5.008123 6.470550 6.138041 5.945280 6.223552 38 O 3.752704 5.356896 5.098395 5.142327 5.268263 39 H 5.038283 6.578297 6.437765 6.193017 6.154550 40 H 5.668532 7.408305 7.063131 6.938068 7.231979 41 H 2.905663 3.563585 3.141805 3.698550 4.024170 42 H 6.612240 6.288917 5.081099 5.244192 6.922728 43 H 8.235388 8.508137 7.477297 7.817034 9.232834 44 H 9.254362 9.796237 8.984516 9.565509 10.648221 45 H 8.776944 9.237453 8.684551 9.512735 10.210576 46 H 7.101958 7.136062 6.727208 7.691668 8.175788 47 H 5.270963 4.784993 4.632861 5.744348 5.861355 48 H 6.207821 4.769041 4.209161 5.151403 5.867282 26 27 28 29 30 26 H 0.000000 27 H 4.825247 0.000000 28 C 4.882802 2.185335 0.000000 29 C 4.919251 3.410197 1.346564 0.000000 30 C 5.853433 4.509610 2.324778 1.339392 0.000000 31 C 6.640847 4.726146 2.690671 2.322690 1.333722 32 C 6.640267 3.956520 2.347648 2.696713 2.320719 33 C 5.817863 2.613950 1.347741 2.318266 2.661976 34 H 6.161708 2.335421 2.124660 3.322891 3.764814 35 H 7.516482 4.641950 3.351964 3.799937 3.320951 36 O 7.662091 6.081589 4.036383 3.481038 2.217447 37 C 7.585028 6.669989 4.496624 3.538906 2.221582 38 O 6.459869 5.791120 3.622858 2.428603 1.357861 39 H 7.678272 7.354371 5.208583 4.236962 2.980870 40 H 8.518649 7.361345 5.203248 4.229465 2.976236 41 H 4.527261 3.792025 2.135061 1.101283 2.106463 42 H 6.998208 2.971825 2.684076 3.307518 4.030037 43 H 9.160745 5.415406 5.223006 5.467968 6.006639 44 H 10.308418 7.169108 7.165303 7.238766 7.889524 45 H 9.542519 7.334515 7.576984 7.580398 8.481238 46 H 7.293967 5.853102 6.296380 6.341730 7.467966 47 H 4.814512 4.703682 5.131443 5.144551 6.399572 48 H 4.666800 3.671188 4.836466 5.308437 6.644904 31 32 33 34 35 31 C 0.000000 32 C 1.339153 0.000000 33 C 2.307937 1.343271 0.000000 34 H 3.304052 2.107288 1.102901 0.000000 35 H 2.119800 1.103253 2.134208 2.442643 0.000000 36 O 1.357522 2.429178 3.609420 4.525449 2.740577 37 C 2.221089 3.538542 4.475549 5.512845 4.081603 38 O 2.217125 3.479711 4.008816 5.109870 4.336132 39 H 2.980929 4.238018 5.190211 6.206537 4.701350 40 H 2.975362 4.228161 5.181083 6.195814 4.689620 41 H 3.312748 3.797625 3.329426 4.248382 4.900747 42 H 4.222487 3.758190 2.958126 3.134534 4.429981 43 H 6.290961 6.076960 5.541236 5.714741 6.631506 44 H 8.420231 8.357864 7.743898 7.952845 9.008763 45 H 9.285806 9.290885 8.472164 8.717954 10.114919 46 H 8.408432 8.388852 7.396626 7.654010 9.323334 47 H 7.437656 7.449039 6.392160 6.718524 8.461467 48 H 7.445992 7.139950 5.904426 5.943356 8.035338 36 37 38 39 40 36 O 0.000000 37 C 1.432087 0.000000 38 O 2.304103 1.432283 0.000000 39 H 2.093814 1.118834 2.093510 0.000000 40 H 2.092189 1.118519 2.092525 1.843967 0.000000 41 H 4.322644 4.062222 2.719036 4.680721 4.669690 42 H 5.365938 5.852581 5.103336 6.846906 6.111613 43 H 7.148947 7.403291 6.712061 8.490520 7.286311 44 H 9.242445 9.241328 8.393407 10.291466 9.030135 45 H 10.233248 10.056138 8.944751 10.993836 9.998589 46 H 9.501548 9.313019 8.029864 10.121939 9.512266 47 H 8.594021 8.382410 7.003217 8.996899 8.846579 48 H 8.731195 8.807129 7.532535 9.449937 9.374541 41 42 43 44 45 41 H 0.000000 42 H 3.725125 0.000000 43 H 5.585225 2.667298 0.000000 44 H 7.030664 4.834725 2.460542 0.000000 45 H 7.064714 5.786938 4.251723 2.436150 0.000000 46 H 5.676315 5.258304 4.936676 4.249931 2.455982 47 H 4.356353 5.265089 6.135563 6.306920 4.938017 48 H 4.829411 4.926617 6.147121 6.651120 5.571612 46 47 48 46 H 0.000000 47 H 2.547057 0.000000 48 H 3.331387 1.795322 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 2.184185 2.071252 -0.406847 2 6 0 2.315461 0.585147 -0.425096 3 6 0 3.277554 -0.220742 0.043967 4 6 0 4.430114 0.025126 0.677599 5 6 0 5.189421 -1.028247 1.027442 6 6 0 4.801835 -2.286417 0.747181 7 6 0 3.643750 -2.527429 0.107960 8 6 0 2.893471 -1.475074 -0.237386 9 7 0 1.776238 -1.426507 -0.836476 10 6 0 1.397483 -0.221974 -0.967083 11 6 0 0.119114 0.212878 -1.616410 12 7 0 -0.144754 1.652013 -1.355382 13 6 0 0.694116 2.467944 -0.441917 14 1 0 0.702072 3.517725 -0.828313 15 6 0 0.006595 2.607654 0.912812 16 8 0 0.617899 2.474051 1.946722 17 7 0 -1.346559 2.906283 0.846106 18 6 0 -2.077153 3.009398 2.095701 19 1 0 -1.618438 3.783238 2.752905 20 1 0 -3.136127 3.302525 1.917437 21 1 0 -2.076620 2.026231 2.619896 22 6 0 -1.944484 3.118525 -0.470177 23 6 0 -1.489005 2.019401 -1.426057 24 8 0 -2.296527 1.487571 -2.153821 25 1 0 -3.056634 3.114949 -0.400976 26 1 0 -1.634097 4.113679 -0.864492 27 1 0 0.255416 0.078720 -2.717018 28 6 0 -0.957677 -0.717114 -1.082779 29 6 0 -1.314586 -0.675033 0.214942 30 6 0 -2.266417 -1.498882 0.672394 31 6 0 -2.858333 -2.373282 -0.142391 32 6 0 -2.508858 -2.444104 -1.433198 33 6 0 -1.558728 -1.612364 -1.891278 34 1 0 -1.272615 -1.671358 -2.954786 35 1 0 -2.998423 -3.173929 -2.100168 36 8 0 -3.784913 -3.108016 0.524304 37 6 0 -3.747861 -2.635802 1.875790 38 8 0 -2.761413 -1.598933 1.932852 39 1 0 -4.747713 -2.220700 2.158239 40 1 0 -3.453689 -3.472138 2.557765 41 1 0 -0.835438 0.027859 0.914359 42 1 0 1.235670 -2.261742 -1.170058 43 1 0 3.320419 -3.556033 -0.124537 44 1 0 5.442715 -3.134022 1.046801 45 1 0 6.144437 -0.856864 1.553722 46 1 0 4.746941 1.056219 0.906448 47 1 0 2.709433 2.520256 0.467527 48 1 0 2.697862 2.440305 -1.325976 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2286010 0.1546284 0.1180717 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2870.6461367322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 473 RedAO= T EigKep= 2.17D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -1314.83329670 A.U. after 16 cycles NFock= 16 Conv=0.34D-08 -V/T= 2.0072 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19599 -19.19560 -19.12421 -19.11829 -14.37419 Alpha occ. eigenvalues -- -14.37264 -14.37194 -10.31491 -10.29362 -10.28525 Alpha occ. eigenvalues -- -10.24809 -10.24517 -10.24483 -10.24029 -10.23894 Alpha occ. eigenvalues -- -10.22830 -10.20187 -10.19800 -10.18971 -10.18773 Alpha occ. eigenvalues -- -10.18548 -10.18522 -10.18319 -10.16681 -10.16118 Alpha occ. eigenvalues -- -10.15983 -10.15646 -10.15252 -10.14580 -1.13817 Alpha occ. eigenvalues -- -1.05293 -1.04337 -1.04284 -1.04196 -0.95603 Alpha occ. eigenvalues -- -0.93291 -0.89185 -0.86026 -0.81680 -0.80805 Alpha occ. eigenvalues -- -0.77050 -0.76527 -0.75800 -0.74880 -0.73009 Alpha occ. eigenvalues -- -0.70633 -0.69624 -0.67423 -0.64945 -0.63522 Alpha occ. eigenvalues -- -0.62864 -0.62639 -0.58126 -0.57970 -0.57084 Alpha occ. eigenvalues -- -0.54562 -0.53947 -0.52885 -0.52504 -0.52356 Alpha occ. eigenvalues -- -0.51419 -0.51226 -0.49647 -0.48648 -0.47871 Alpha occ. eigenvalues -- -0.46885 -0.46037 -0.45477 -0.44402 -0.43845 Alpha occ. eigenvalues -- -0.43589 -0.43302 -0.43164 -0.42930 -0.42305 Alpha occ. eigenvalues -- -0.41968 -0.41363 -0.41015 -0.40566 -0.39685 Alpha occ. eigenvalues -- -0.38930 -0.38663 -0.38032 -0.37872 -0.37763 Alpha occ. eigenvalues -- -0.37020 -0.36055 -0.35335 -0.34822 -0.34077 Alpha occ. eigenvalues -- -0.33604 -0.32348 -0.32066 -0.28214 -0.27516 Alpha occ. eigenvalues -- -0.27176 -0.25522 -0.23701 -0.23258 -0.21848 Alpha occ. eigenvalues -- -0.21083 -0.19039 Alpha virt. eigenvalues -- -0.00820 0.00653 0.01233 0.02283 0.02564 Alpha virt. eigenvalues -- 0.05546 0.07169 0.07665 0.08240 0.08911 Alpha virt. eigenvalues -- 0.09898 0.09993 0.10365 0.10615 0.11076 Alpha virt. eigenvalues -- 0.12166 0.12946 0.13666 0.14454 0.14746 Alpha virt. eigenvalues -- 0.14962 0.15400 0.15854 0.16234 0.16709 Alpha virt. eigenvalues -- 0.17312 0.17891 0.18809 0.19256 0.19577 Alpha virt. eigenvalues -- 0.20265 0.21281 0.21525 0.22048 0.22917 Alpha virt. eigenvalues -- 0.24239 0.25125 0.25517 0.27006 0.29431 Alpha virt. eigenvalues -- 0.30191 0.30692 0.31335 0.32252 0.32725 Alpha virt. eigenvalues -- 0.33232 0.34163 0.35568 0.36160 0.36895 Alpha virt. eigenvalues -- 0.37824 0.37869 0.38865 0.40457 0.41525 Alpha virt. eigenvalues -- 0.42007 0.45619 0.46836 0.48267 0.48879 Alpha virt. eigenvalues -- 0.49214 0.49295 0.49922 0.50903 0.51514 Alpha virt. eigenvalues -- 0.51665 0.52566 0.52996 0.53408 0.53789 Alpha virt. eigenvalues -- 0.54421 0.55272 0.55505 0.56526 0.57288 Alpha virt. eigenvalues -- 0.57755 0.58445 0.59471 0.60199 0.60256 Alpha virt. eigenvalues -- 0.60641 0.61162 0.61903 0.62178 0.62823 Alpha virt. eigenvalues -- 0.63451 0.63680 0.63841 0.64688 0.64964 Alpha virt. eigenvalues -- 0.65868 0.66543 0.67014 0.67434 0.67739 Alpha virt. eigenvalues -- 0.68488 0.68920 0.69135 0.69473 0.70886 Alpha virt. eigenvalues -- 0.71655 0.72495 0.72922 0.74283 0.75723 Alpha virt. eigenvalues -- 0.75972 0.76742 0.77457 0.78045 0.78641 Alpha virt. eigenvalues -- 0.79653 0.80303 0.80703 0.80904 0.81784 Alpha virt. eigenvalues -- 0.82373 0.82626 0.83122 0.83394 0.84152 Alpha virt. eigenvalues -- 0.84655 0.85001 0.85205 0.86006 0.86702 Alpha virt. eigenvalues -- 0.86955 0.87365 0.87954 0.88786 0.89196 Alpha virt. eigenvalues -- 0.89630 0.90493 0.91178 0.91897 0.92286 Alpha virt. eigenvalues -- 0.92978 0.94068 0.95371 0.96270 0.97486 Alpha virt. eigenvalues -- 0.97712 0.99047 0.99332 0.99980 1.01400 Alpha virt. eigenvalues -- 1.01797 1.03091 1.03443 1.03749 1.04396 Alpha virt. eigenvalues -- 1.06480 1.07132 1.07448 1.08461 1.09697 Alpha virt. eigenvalues -- 1.11076 1.12160 1.12883 1.13373 1.14391 Alpha virt. eigenvalues -- 1.15690 1.17522 1.18016 1.19885 1.21201 Alpha virt. eigenvalues -- 1.21949 1.23366 1.24169 1.24495 1.25849 Alpha virt. eigenvalues -- 1.26364 1.26725 1.28105 1.29330 1.31210 Alpha virt. eigenvalues -- 1.33027 1.33743 1.35318 1.35493 1.36373 Alpha virt. eigenvalues -- 1.37367 1.38127 1.38441 1.39486 1.41095 Alpha virt. eigenvalues -- 1.42460 1.43311 1.44266 1.45185 1.47876 Alpha virt. eigenvalues -- 1.48131 1.48284 1.48884 1.49677 1.50157 Alpha virt. eigenvalues -- 1.50981 1.51533 1.51906 1.52831 1.53465 Alpha virt. eigenvalues -- 1.54963 1.56831 1.61119 1.63203 1.65203 Alpha virt. eigenvalues -- 1.65848 1.67432 1.68259 1.70548 1.72558 Alpha virt. eigenvalues -- 1.73496 1.73994 1.75438 1.77167 1.78483 Alpha virt. eigenvalues -- 1.79018 1.79574 1.80541 1.82159 1.82512 Alpha virt. eigenvalues -- 1.83712 1.85383 1.85892 1.86037 1.87847 Alpha virt. eigenvalues -- 1.88392 1.88757 1.89383 1.89984 1.90296 Alpha virt. eigenvalues -- 1.90679 1.92153 1.92939 1.93198 1.93674 Alpha virt. eigenvalues -- 1.93734 1.94498 1.94754 1.96030 1.96816 Alpha virt. eigenvalues -- 1.97715 1.98416 1.99031 1.99523 2.00470 Alpha virt. eigenvalues -- 2.02264 2.02972 2.03764 2.05484 2.06094 Alpha virt. eigenvalues -- 2.06422 2.07478 2.08094 2.08380 2.09007 Alpha virt. eigenvalues -- 2.10941 2.11638 2.12555 2.14023 2.15614 Alpha virt. eigenvalues -- 2.17454 2.18201 2.18380 2.20266 2.21489 Alpha virt. eigenvalues -- 2.21688 2.22785 2.23706 2.24783 2.26249 Alpha virt. eigenvalues -- 2.26768 2.27090 2.29346 2.30209 2.31372 Alpha virt. eigenvalues -- 2.32707 2.33150 2.33573 2.34082 2.34268 Alpha virt. eigenvalues -- 2.35465 2.38040 2.39628 2.39883 2.41065 Alpha virt. eigenvalues -- 2.42621 2.43504 2.45209 2.46990 2.47477 Alpha virt. eigenvalues -- 2.48381 2.48854 2.50132 2.51042 2.53097 Alpha virt. eigenvalues -- 2.55438 2.57098 2.59666 2.61867 2.62645 Alpha virt. eigenvalues -- 2.63887 2.65329 2.65579 2.66158 2.67430 Alpha virt. eigenvalues -- 2.68535 2.69328 2.70591 2.72027 2.72626 Alpha virt. eigenvalues -- 2.72963 2.75144 2.76473 2.77149 2.77293 Alpha virt. eigenvalues -- 2.78644 2.81056 2.82732 2.83870 2.86066 Alpha virt. eigenvalues -- 2.87165 2.90305 2.91981 2.93216 2.94072 Alpha virt. eigenvalues -- 2.96781 2.98066 3.00801 3.01318 3.03273 Alpha virt. eigenvalues -- 3.05177 3.07101 3.12122 3.12704 3.14866 Alpha virt. eigenvalues -- 3.19357 3.24279 3.29846 3.39175 3.44508 Alpha virt. eigenvalues -- 3.61278 3.66966 3.95514 3.97028 4.03933 Alpha virt. eigenvalues -- 4.08845 4.13010 4.14742 4.16082 4.16454 Alpha virt. eigenvalues -- 4.18334 4.22984 4.26177 4.27366 4.29859 Alpha virt. eigenvalues -- 4.31162 4.35673 4.38021 4.38589 4.41789 Alpha virt. eigenvalues -- 4.42914 4.49348 4.51490 4.54743 4.60879 Alpha virt. eigenvalues -- 4.65623 4.67481 4.73175 4.86645 4.93566 Alpha virt. eigenvalues -- 5.03255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.292007 0.357529 -0.105418 -0.027169 0.000216 -0.000008 2 C 0.357529 5.450407 0.111179 -0.234151 0.018406 -0.000945 3 C -0.105418 0.111179 4.996196 0.492356 0.034930 -0.050397 4 C -0.027169 -0.234151 0.492356 5.353221 0.476331 -0.023119 5 C 0.000216 0.018406 0.034930 0.476331 4.890212 0.543466 6 C -0.000008 -0.000945 -0.050397 -0.023119 0.543466 4.843263 7 C -0.000270 0.045624 -0.068656 -0.098158 -0.016333 0.528547 8 C 0.024054 0.148458 0.330911 -0.116390 -0.057906 0.014618 9 N 0.012086 -0.095296 -0.049676 0.023438 -0.000732 0.008515 10 C -0.125691 0.305128 0.195365 0.039441 -0.001212 0.000621 11 C -0.026820 -0.055937 0.021197 -0.000191 0.000003 0.000012 12 N -0.019378 -0.021326 -0.000800 -0.000002 0.000000 0.000000 13 C 0.324321 -0.018574 0.004920 0.000142 0.000001 0.000000 14 H -0.034609 0.003881 -0.000164 -0.000001 0.000000 0.000000 15 C -0.025584 -0.003227 -0.000112 -0.000028 0.000000 0.000000 16 O -0.000085 0.001171 -0.000673 -0.000008 0.000000 0.000000 17 N 0.004351 -0.000094 -0.000007 0.000000 0.000000 0.000000 18 C -0.000117 -0.000001 0.000000 0.000000 0.000000 0.000000 19 H -0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000007 -0.000001 0.000000 0.000000 0.000000 0.000000 22 C -0.000105 -0.000072 -0.000001 0.000000 0.000000 0.000000 23 C 0.002019 0.000071 0.000000 0.000000 0.000000 0.000000 24 O -0.000061 -0.000002 0.000000 0.000000 0.000000 0.000000 25 H 0.000003 0.000001 0.000000 0.000000 0.000000 0.000000 26 H 0.000026 0.000004 0.000000 0.000000 0.000000 0.000000 27 H -0.000744 -0.001862 -0.000054 0.000011 0.000000 -0.000001 28 C 0.001656 0.002008 -0.001397 0.000001 0.000000 -0.000001 29 C -0.000293 0.001952 -0.000196 -0.000003 0.000000 -0.000001 30 C -0.000006 0.000024 0.000008 0.000000 0.000000 0.000000 31 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000010 0.000001 0.000000 0.000000 0.000000 33 C 0.000001 -0.000315 -0.000029 0.000000 0.000000 0.000000 34 H 0.000000 -0.000025 0.000001 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H -0.000288 0.000948 -0.000119 -0.000008 0.000000 0.000000 42 H -0.000139 0.009054 0.007884 -0.000087 -0.000017 -0.000081 43 H 0.000004 -0.000618 0.006038 0.001313 0.004908 -0.040304 44 H 0.000000 0.000034 0.001754 0.005115 -0.041662 0.353213 45 H -0.000004 -0.000462 0.000781 -0.036132 0.348652 -0.042201 46 H 0.004836 -0.013727 -0.040460 0.350283 -0.049449 0.005311 47 H 0.350347 -0.024297 -0.003444 0.004481 -0.000054 0.000004 48 H 0.346374 -0.032056 -0.001903 0.001089 0.000013 -0.000003 7 8 9 10 11 12 1 C -0.000270 0.024054 0.012086 -0.125691 -0.026820 -0.019378 2 C 0.045624 0.148458 -0.095296 0.305128 -0.055937 -0.021326 3 C -0.068656 0.330911 -0.049676 0.195365 0.021197 -0.000800 4 C -0.098158 -0.116390 0.023438 0.039441 -0.000191 -0.000002 5 C -0.016333 -0.057906 -0.000732 -0.001212 0.000003 0.000000 6 C 0.528547 0.014618 0.008515 0.000621 0.000012 0.000000 7 C 5.231785 0.434191 -0.150722 -0.006950 -0.000864 0.000005 8 C 0.434191 4.877956 0.276109 -0.229559 -0.003701 0.000339 9 N -0.150722 0.276109 7.196360 0.319706 -0.093956 0.003941 10 C -0.006950 -0.229559 0.319706 5.119236 0.275722 -0.016063 11 C -0.000864 -0.003701 -0.093956 0.275722 5.225987 0.193108 12 N 0.000005 0.000339 0.003941 -0.016063 0.193108 7.221658 13 C 0.000009 -0.000322 -0.000446 0.001415 -0.036545 0.238534 14 H 0.000000 0.000002 0.000011 0.000840 0.001720 -0.046505 15 C 0.000001 0.000045 -0.000111 -0.003516 0.003695 -0.046826 16 O 0.000000 0.000013 0.000002 -0.000155 0.000084 0.001687 17 N 0.000000 0.000000 0.000000 -0.000016 -0.000497 0.008703 18 C 0.000000 0.000000 0.000000 0.000003 0.000014 -0.000414 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000013 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000015 21 H 0.000000 0.000000 0.000000 -0.000001 -0.000007 0.000054 22 C 0.000000 0.000000 0.000001 0.000187 0.008304 -0.139808 23 C 0.000000 0.000004 -0.000061 0.005832 -0.031914 0.267240 24 O 0.000000 0.000000 -0.000001 0.001524 0.008962 -0.091874 25 H 0.000000 0.000000 0.000000 0.000001 -0.000130 0.003911 26 H 0.000000 0.000000 0.000000 -0.000009 -0.000187 0.001371 27 H 0.000015 0.000170 -0.001942 -0.049227 0.376328 -0.046452 28 C 0.000029 0.002427 -0.003569 -0.048285 0.303362 -0.037834 29 C 0.000031 0.000404 -0.004529 -0.004022 -0.057969 -0.006739 30 C 0.000001 -0.000009 -0.000305 0.000289 0.006491 0.000753 31 C 0.000000 -0.000003 0.000039 0.000033 0.000219 -0.000017 32 C 0.000000 -0.000018 -0.000190 -0.000139 0.007956 -0.000129 33 C -0.000003 0.000297 0.001696 -0.005308 -0.034693 0.002967 34 H 0.000000 0.000003 0.000060 -0.000081 -0.010245 0.000214 35 H 0.000000 0.000000 0.000001 -0.000003 -0.000144 0.000001 36 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 38 O 0.000000 0.000000 0.000000 0.000000 -0.000047 0.000001 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000003 0.000117 -0.000270 0.003369 -0.008714 0.000721 42 H -0.006042 -0.033444 0.307146 -0.041000 -0.006891 0.000078 43 H 0.335038 -0.038959 -0.007989 0.000007 0.000003 0.000000 44 H -0.040251 0.002433 -0.000193 -0.000003 0.000000 0.000000 45 H 0.005287 0.002112 0.000009 0.000016 0.000000 0.000000 46 H 0.000599 0.006832 -0.000123 -0.000309 -0.000001 -0.000001 47 H -0.000012 -0.000393 -0.000016 0.003437 -0.000020 0.002953 48 H 0.000011 -0.000138 -0.000094 -0.006218 0.001828 -0.001495 13 14 15 16 17 18 1 C 0.324321 -0.034609 -0.025584 -0.000085 0.004351 -0.000117 2 C -0.018574 0.003881 -0.003227 0.001171 -0.000094 -0.000001 3 C 0.004920 -0.000164 -0.000112 -0.000673 -0.000007 0.000000 4 C 0.000142 -0.000001 -0.000028 -0.000008 0.000000 0.000000 5 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000009 0.000000 0.000001 0.000000 0.000000 0.000000 8 C -0.000322 0.000002 0.000045 0.000013 0.000000 0.000000 9 N -0.000446 0.000011 -0.000111 0.000002 0.000000 0.000000 10 C 0.001415 0.000840 -0.003516 -0.000155 -0.000016 0.000003 11 C -0.036545 0.001720 0.003695 0.000084 -0.000497 0.000014 12 N 0.238534 -0.046505 -0.046826 0.001687 0.008703 -0.000414 13 C 5.198351 0.351629 0.306143 -0.085783 -0.131921 0.007881 14 H 0.351629 0.620582 -0.052721 0.002941 -0.001459 -0.000263 15 C 0.306143 -0.052721 4.431653 0.578840 0.261599 -0.024478 16 O -0.085783 0.002941 0.578840 8.076571 -0.100545 0.009912 17 N -0.131921 -0.001459 0.261599 -0.100545 7.108074 0.275007 18 C 0.007881 -0.000263 -0.024478 0.009912 0.275007 4.954126 19 H -0.000055 0.000003 -0.003457 0.004850 -0.043140 0.379048 20 H -0.000067 -0.000005 0.004847 0.000534 -0.032329 0.366235 21 H 0.000091 -0.000017 -0.005206 0.003202 -0.043865 0.379485 22 C 0.009542 0.000874 -0.030435 0.002661 0.225963 -0.038643 23 C -0.026129 -0.006453 -0.013071 -0.000041 -0.031876 0.001994 24 O 0.001756 0.000154 0.000210 0.000000 0.001753 -0.000040 25 H -0.000074 0.000124 0.002289 -0.000063 -0.028417 -0.004349 26 H -0.000398 0.004439 -0.005270 0.000084 -0.045880 0.001994 27 H 0.003901 0.000216 -0.000157 0.000002 -0.000005 0.000000 28 C -0.001160 -0.000260 0.000387 -0.000001 -0.000503 0.000017 29 C -0.000224 0.000003 -0.001179 -0.001610 0.002996 -0.000130 30 C 0.000030 0.000001 0.000016 -0.000003 0.000088 -0.000045 31 C 0.000000 0.000000 0.000001 0.000000 -0.000008 0.000000 32 C 0.000004 0.000000 -0.000001 0.000000 0.000002 0.000000 33 C -0.000070 0.000003 -0.000004 0.000000 -0.000022 0.000001 34 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 38 O 0.000000 0.000000 -0.000006 0.000000 0.000007 -0.000059 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H -0.000236 0.000149 0.006190 0.005127 -0.003867 -0.000027 42 H -0.000002 0.000000 -0.000002 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 H -0.000009 0.000004 -0.000020 -0.000021 0.000000 0.000000 47 H -0.027717 0.000342 -0.003503 0.010807 0.000446 -0.000016 48 H -0.030428 -0.005620 0.004811 0.000289 -0.000042 0.000001 19 20 21 22 23 24 1 C -0.000005 0.000001 0.000007 -0.000105 0.002019 -0.000061 2 C 0.000000 0.000000 -0.000001 -0.000072 0.000071 -0.000002 3 C 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000004 0.000000 9 N 0.000000 0.000000 0.000000 0.000001 -0.000061 -0.000001 10 C 0.000000 0.000000 -0.000001 0.000187 0.005832 0.001524 11 C 0.000000 0.000000 -0.000007 0.008304 -0.031914 0.008962 12 N -0.000013 -0.000015 0.000054 -0.139808 0.267240 -0.091874 13 C -0.000055 -0.000067 0.000091 0.009542 -0.026129 0.001756 14 H 0.000003 -0.000005 -0.000017 0.000874 -0.006453 0.000154 15 C -0.003457 0.004847 -0.005206 -0.030435 -0.013071 0.000210 16 O 0.004850 0.000534 0.003202 0.002661 -0.000041 0.000000 17 N -0.043140 -0.032329 -0.043865 0.225963 -0.031876 0.001753 18 C 0.379048 0.366235 0.379485 -0.038643 0.001994 -0.000040 19 H 0.550521 -0.029601 -0.035421 0.001421 -0.000106 0.000001 20 H -0.029601 0.567822 -0.029727 -0.003980 0.000186 -0.000008 21 H -0.035421 -0.029727 0.546663 0.003882 -0.000147 -0.000004 22 C 0.001421 -0.003980 0.003882 5.245775 0.328237 -0.075108 23 C -0.000106 0.000186 -0.000147 0.328237 4.370734 0.576977 24 O 0.000001 -0.000008 -0.000004 -0.075108 0.576977 8.061039 25 H -0.000281 0.004092 0.000626 0.358400 -0.015556 0.003225 26 H 0.000567 0.000161 -0.000337 0.338464 -0.032558 0.002696 27 H 0.000000 0.000000 0.000000 -0.000255 -0.003047 0.001606 28 C -0.000001 0.000001 0.000012 -0.000118 0.002170 -0.004315 29 C 0.000026 0.000001 -0.000339 -0.001118 0.001823 -0.001262 30 C 0.000000 -0.000001 0.000049 -0.000111 -0.000548 -0.000869 31 C 0.000000 0.000000 0.000012 0.000012 0.000013 0.000162 32 C 0.000000 0.000000 -0.000001 -0.000005 -0.000184 -0.000322 33 C 0.000000 0.000000 0.000002 0.000044 0.000252 0.003255 34 H 0.000000 0.000000 0.000000 -0.000003 0.000027 -0.000016 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000006 36 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 0.000000 0.000000 -0.000005 0.000000 0.000000 0.000000 38 O 0.000000 0.000000 0.000318 -0.000002 0.000000 0.000000 39 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H -0.000041 -0.000018 0.002050 -0.000002 0.000236 0.000042 42 H 0.000000 0.000000 0.000000 0.000000 0.000007 0.000002 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 H 0.000001 0.000000 -0.000001 -0.000009 -0.000014 0.000000 48 H 0.000000 0.000000 0.000000 -0.000003 -0.000124 0.000000 25 26 27 28 29 30 1 C 0.000003 0.000026 -0.000744 0.001656 -0.000293 -0.000006 2 C 0.000001 0.000004 -0.001862 0.002008 0.001952 0.000024 3 C 0.000000 0.000000 -0.000054 -0.001397 -0.000196 0.000008 4 C 0.000000 0.000000 0.000011 0.000001 -0.000003 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000001 -0.000001 -0.000001 0.000000 7 C 0.000000 0.000000 0.000015 0.000029 0.000031 0.000001 8 C 0.000000 0.000000 0.000170 0.002427 0.000404 -0.000009 9 N 0.000000 0.000000 -0.001942 -0.003569 -0.004529 -0.000305 10 C 0.000001 -0.000009 -0.049227 -0.048285 -0.004022 0.000289 11 C -0.000130 -0.000187 0.376328 0.303362 -0.057969 0.006491 12 N 0.003911 0.001371 -0.046452 -0.037834 -0.006739 0.000753 13 C -0.000074 -0.000398 0.003901 -0.001160 -0.000224 0.000030 14 H 0.000124 0.004439 0.000216 -0.000260 0.000003 0.000001 15 C 0.002289 -0.005270 -0.000157 0.000387 -0.001179 0.000016 16 O -0.000063 0.000084 0.000002 -0.000001 -0.001610 -0.000003 17 N -0.028417 -0.045880 -0.000005 -0.000503 0.002996 0.000088 18 C -0.004349 0.001994 0.000000 0.000017 -0.000130 -0.000045 19 H -0.000281 0.000567 0.000000 -0.000001 0.000026 0.000000 20 H 0.004092 0.000161 0.000000 0.000001 0.000001 -0.000001 21 H 0.000626 -0.000337 0.000000 0.000012 -0.000339 0.000049 22 C 0.358400 0.338464 -0.000255 -0.000118 -0.001118 -0.000111 23 C -0.015556 -0.032558 -0.003047 0.002170 0.001823 -0.000548 24 O 0.003225 0.002696 0.001606 -0.004315 -0.001262 -0.000869 25 H 0.515063 -0.029472 0.000002 0.000038 0.000072 0.000007 26 H -0.029472 0.596177 0.000001 -0.000022 0.000040 0.000001 27 H 0.000002 0.000001 0.604525 -0.058771 0.007266 0.000059 28 C 0.000038 -0.000022 -0.058771 4.765331 0.484740 0.021166 29 C 0.000072 0.000040 0.007266 0.484740 5.233885 0.474565 30 C 0.000007 0.000001 0.000059 0.021166 0.474565 4.694503 31 C -0.000001 0.000000 -0.000027 -0.053653 -0.034418 0.432936 32 C -0.000001 0.000000 0.000322 -0.009301 -0.073563 -0.023120 33 C 0.000004 -0.000002 -0.007106 0.547749 -0.055077 -0.065224 34 H 0.000000 0.000000 0.008245 -0.043841 0.008082 0.000528 35 H 0.000000 0.000000 -0.000006 0.004307 0.000475 0.007100 36 O 0.000000 0.000000 0.000000 -0.000055 0.010141 -0.046892 37 C 0.000000 0.000000 0.000000 0.000060 0.006093 -0.059181 38 O 0.000000 0.000000 0.000000 0.002831 -0.057191 0.230417 39 H 0.000000 0.000000 0.000000 -0.000002 -0.000038 0.003251 40 H 0.000000 0.000000 0.000000 -0.000002 -0.000013 0.003475 41 H 0.000027 -0.000011 0.000160 -0.051733 0.322223 -0.030763 42 H 0.000000 0.000000 0.001042 0.008160 0.000696 -0.000333 43 H 0.000000 0.000000 0.000000 -0.000003 0.000002 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 H 0.000000 0.000004 -0.000015 0.000017 0.000006 0.000000 48 H 0.000000 -0.000007 0.000357 -0.000050 0.000006 0.000000 31 32 33 34 35 36 1 C 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 2 C 0.000001 0.000010 -0.000315 -0.000025 0.000000 0.000000 3 C 0.000000 0.000001 -0.000029 0.000001 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 -0.000003 0.000000 0.000000 0.000000 8 C -0.000003 -0.000018 0.000297 0.000003 0.000000 0.000000 9 N 0.000039 -0.000190 0.001696 0.000060 0.000001 0.000000 10 C 0.000033 -0.000139 -0.005308 -0.000081 -0.000003 0.000000 11 C 0.000219 0.007956 -0.034693 -0.010245 -0.000144 0.000000 12 N -0.000017 -0.000129 0.002967 0.000214 0.000001 0.000000 13 C 0.000000 0.000004 -0.000070 -0.000002 0.000000 0.000000 14 H 0.000000 0.000000 0.000003 0.000000 0.000000 0.000000 15 C 0.000001 -0.000001 -0.000004 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 N -0.000008 0.000002 -0.000022 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 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 0.000000 21 H 0.000012 -0.000001 0.000002 0.000000 0.000000 0.000000 22 C 0.000012 -0.000005 0.000044 -0.000003 0.000000 0.000000 23 C 0.000013 -0.000184 0.000252 0.000027 0.000000 0.000000 24 O 0.000162 -0.000322 0.003255 -0.000016 -0.000006 0.000000 25 H -0.000001 -0.000001 0.000004 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 27 H -0.000027 0.000322 -0.007106 0.008245 -0.000006 0.000000 28 C -0.053653 -0.009301 0.547749 -0.043841 0.004307 -0.000055 29 C -0.034418 -0.073563 -0.055077 0.008082 0.000475 0.010141 30 C 0.432936 -0.023120 -0.065224 0.000528 0.007100 -0.046892 31 C 4.684772 0.518841 -0.000916 0.004661 -0.038456 0.231076 32 C 0.518841 5.025160 0.485598 -0.046193 0.345010 -0.060776 33 C -0.000916 0.485598 5.010359 0.354819 -0.039723 0.003888 34 H 0.004661 -0.046193 0.354819 0.604534 -0.007419 -0.000052 35 H -0.038456 0.345010 -0.039723 -0.007419 0.591929 -0.002163 36 O 0.231076 -0.060776 0.003888 -0.000052 -0.002163 8.262517 37 C -0.061607 0.005835 -0.000098 0.000004 -0.000328 0.265025 38 O -0.048849 0.009367 0.000201 0.000002 -0.000070 -0.052360 39 H 0.003396 -0.000032 0.000003 0.000000 0.000001 -0.039106 40 H 0.003443 -0.000001 0.000000 0.000000 0.000003 -0.039676 41 H 0.007697 0.000161 0.007260 -0.000183 0.000024 -0.000071 42 H -0.000151 0.000410 0.006680 0.000158 -0.000005 0.000000 43 H 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 38 39 40 41 42 1 C 0.000000 0.000000 0.000000 0.000000 -0.000288 -0.000139 2 C 0.000000 0.000000 0.000000 0.000000 0.000948 0.009054 3 C 0.000000 0.000000 0.000000 0.000000 -0.000119 0.007884 4 C 0.000000 0.000000 0.000000 0.000000 -0.000008 -0.000087 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000017 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000081 7 C 0.000000 0.000000 0.000000 0.000000 0.000003 -0.006042 8 C 0.000000 0.000000 0.000000 0.000000 0.000117 -0.033444 9 N 0.000000 0.000000 0.000000 0.000000 -0.000270 0.307146 10 C 0.000000 0.000000 0.000000 0.000000 0.003369 -0.041000 11 C 0.000003 -0.000047 0.000000 0.000000 -0.008714 -0.006891 12 N 0.000000 0.000001 0.000000 0.000000 0.000721 0.000078 13 C 0.000000 0.000000 0.000000 0.000000 -0.000236 -0.000002 14 H 0.000000 0.000000 0.000000 0.000000 0.000149 0.000000 15 C 0.000000 -0.000006 0.000000 0.000000 0.006190 -0.000002 16 O 0.000000 0.000000 0.000000 0.000000 0.005127 0.000000 17 N 0.000000 0.000007 0.000000 0.000000 -0.003867 0.000000 18 C 0.000001 -0.000059 0.000000 0.000000 -0.000027 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 -0.000041 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 -0.000018 0.000000 21 H -0.000005 0.000318 -0.000001 0.000000 0.002050 0.000000 22 C 0.000000 -0.000002 0.000000 0.000000 -0.000002 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000236 0.000007 24 O 0.000000 0.000000 0.000000 0.000000 0.000042 0.000002 25 H 0.000000 0.000000 0.000000 0.000000 0.000027 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 -0.000011 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000160 0.001042 28 C 0.000060 0.002831 -0.000002 -0.000002 -0.051733 0.008160 29 C 0.006093 -0.057191 -0.000038 -0.000013 0.322223 0.000696 30 C -0.059181 0.230417 0.003251 0.003475 -0.030763 -0.000333 31 C -0.061607 -0.048849 0.003396 0.003443 0.007697 -0.000151 32 C 0.005835 0.009367 -0.000032 -0.000001 0.000161 0.000410 33 C -0.000098 0.000201 0.000003 0.000000 0.007260 0.006680 34 H 0.000004 0.000002 0.000000 0.000000 -0.000183 0.000158 35 H -0.000328 -0.000070 0.000001 0.000003 0.000024 -0.000005 36 O 0.265025 -0.052360 -0.039106 -0.039676 -0.000071 0.000000 37 C 4.668626 0.265425 0.361656 0.361862 -0.000361 0.000000 38 O 0.265425 8.265396 -0.039202 -0.039633 -0.001761 0.000002 39 H 0.361656 -0.039202 0.615929 -0.063853 0.000002 0.000000 40 H 0.361862 -0.039633 -0.063853 0.615811 0.000004 0.000000 41 H -0.000361 -0.001761 0.000002 0.000004 0.578698 -0.000031 42 H 0.000000 0.000002 0.000000 0.000000 -0.000031 0.419140 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.004600 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000007 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000009 47 H 0.000000 0.000000 0.000000 0.000000 -0.000028 0.000005 48 H 0.000000 0.000000 0.000000 0.000000 0.000011 0.000002 43 44 45 46 47 48 1 C 0.000004 0.000000 -0.000004 0.004836 0.350347 0.346374 2 C -0.000618 0.000034 -0.000462 -0.013727 -0.024297 -0.032056 3 C 0.006038 0.001754 0.000781 -0.040460 -0.003444 -0.001903 4 C 0.001313 0.005115 -0.036132 0.350283 0.004481 0.001089 5 C 0.004908 -0.041662 0.348652 -0.049449 -0.000054 0.000013 6 C -0.040304 0.353213 -0.042201 0.005311 0.000004 -0.000003 7 C 0.335038 -0.040251 0.005287 0.000599 -0.000012 0.000011 8 C -0.038959 0.002433 0.002112 0.006832 -0.000393 -0.000138 9 N -0.007989 -0.000193 0.000009 -0.000123 -0.000016 -0.000094 10 C 0.000007 -0.000003 0.000016 -0.000309 0.003437 -0.006218 11 C 0.000003 0.000000 0.000000 -0.000001 -0.000020 0.001828 12 N 0.000000 0.000000 0.000000 -0.000001 0.002953 -0.001495 13 C 0.000000 0.000000 0.000000 -0.000009 -0.027717 -0.030428 14 H 0.000000 0.000000 0.000000 0.000004 0.000342 -0.005620 15 C 0.000000 0.000000 0.000000 -0.000020 -0.003503 0.004811 16 O 0.000000 0.000000 0.000000 -0.000021 0.010807 0.000289 17 N 0.000000 0.000000 0.000000 0.000000 0.000446 -0.000042 18 C 0.000000 0.000000 0.000000 0.000000 -0.000016 0.000001 19 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 -0.000009 -0.000003 23 C 0.000000 0.000000 0.000000 0.000000 -0.000014 -0.000124 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000004 -0.000007 27 H 0.000000 0.000000 0.000000 0.000000 -0.000015 0.000357 28 C -0.000003 0.000000 0.000000 0.000000 0.000017 -0.000050 29 C 0.000002 0.000000 0.000000 0.000000 0.000006 0.000006 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 C -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 -0.000028 0.000011 42 H 0.004600 -0.000007 0.000000 0.000009 0.000005 0.000002 43 H 0.635918 -0.007062 -0.000225 0.000029 0.000000 0.000000 44 H -0.007062 0.623879 -0.007447 -0.000230 0.000000 0.000000 45 H -0.000225 -0.007447 0.627190 -0.006073 0.000001 0.000000 46 H 0.000029 -0.000230 -0.006073 0.624242 0.003010 -0.000215 47 H 0.000000 0.000000 0.000001 0.003010 0.541349 -0.036894 48 H 0.000000 0.000000 0.000000 -0.000215 -0.036894 0.611641 Mulliken charges: 1 1 C -0.353044 2 C 0.047098 3 C 0.119986 4 C -0.211773 5 C -0.149773 6 C -0.140510 7 C -0.192913 8 C 0.359347 9 N -0.738894 10 C 0.265596 11 C -0.065528 12 N -0.472549 13 C -0.088509 14 H 0.160159 15 C 0.618185 16 O -0.509789 17 N -0.424495 18 C -0.307136 19 H 0.175681 20 H 0.151872 21 H 0.178626 22 C -0.233991 23 C 0.604007 24 O -0.489477 25 H 0.190458 26 H 0.168124 27 H 0.165444 28 C 0.168410 29 C -0.255613 30 C 0.351652 31 C 0.350793 32 C -0.184699 33 C -0.216488 34 H 0.126724 35 H 0.139473 36 O -0.531495 37 C 0.186992 38 O -0.534786 39 H 0.157996 40 H 0.158581 41 H 0.163310 42 H 0.323158 43 H 0.107304 44 H 0.110427 45 H 0.108495 46 H 0.115484 47 H 0.179224 48 H 0.148856 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024964 2 C 0.047098 3 C 0.119986 4 C -0.096289 5 C -0.041278 6 C -0.030083 7 C -0.085609 8 C 0.359347 9 N -0.415736 10 C 0.265596 11 C 0.099917 12 N -0.472549 13 C 0.071650 15 C 0.618185 16 O -0.509789 17 N -0.424495 18 C 0.199042 22 C 0.124590 23 C 0.604007 24 O -0.489477 28 C 0.168410 29 C -0.092303 30 C 0.351652 31 C 0.350793 32 C -0.045226 33 C -0.089764 36 O -0.531495 37 C 0.503569 38 O -0.534786 Electronic spatial extent (au): = 9764.2314 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1729 Y= -0.1784 Z= -0.4582 Tot= 2.2279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -165.0318 YY= -145.4868 ZZ= -168.4494 XY= -1.2364 XZ= -14.6962 YZ= -0.6878 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3758 YY= 14.1692 ZZ= -8.7934 XY= -1.2364 XZ= -14.6962 YZ= -0.6878 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -74.8186 YYY= 27.8034 ZZZ= 6.5492 XYY= -28.9111 XXY= 12.3610 XXZ= 62.4947 XZZ= -27.0244 YZZ= -32.7479 YYZ= -1.0715 XYZ= -5.9561 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6959.3339 YYYY= -4053.2379 ZZZZ= -1684.9412 XXXY= 89.3010 XXXZ= -90.5011 YYYX= -73.6325 YYYZ= -50.3417 ZZZX= -112.2627 ZZZY= 4.5783 XXYY= -1773.4639 XXZZ= -1426.4251 YYZZ= -943.0770 XXYZ= -42.0562 YYXZ= -83.3312 ZZXY= 81.5032 N-N= 2.870646136732D+03 E-N=-8.803437354236D+03 KE= 1.305471324353D+03 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 0.003388348 -0.007694186 0.004984523 2 6 -0.030504040 0.006129052 -0.082056512 3 6 0.035603844 -0.000311409 -0.027939400 4 6 0.050020451 0.000013341 -0.047417140 5 6 0.070966234 0.000103114 -0.022427845 6 6 0.029658991 0.000314538 0.065382101 7 6 -0.013654561 0.000047411 0.071073901 8 6 0.063575885 -0.001202091 0.052342084 9 7 -0.125761531 -0.002574306 0.132680875 10 6 -0.065955402 -0.001643374 -0.115862922 11 6 0.004987843 -0.013077143 0.008672147 12 7 -0.004645498 0.011474301 -0.002960014 13 6 -0.001461491 -0.012784655 -0.024309439 14 1 -0.005776042 -0.000365847 0.009494910 15 6 -0.015760630 -0.003662515 0.001038983 16 8 0.018801232 0.021016661 0.001403592 17 7 0.012589552 -0.009505565 0.005254358 18 6 -0.002998261 0.015201041 -0.003779308 19 1 -0.006657370 -0.001923239 0.010143687 20 1 0.009959840 -0.007647715 0.004805841 21 1 0.000478878 -0.003181623 -0.011572656 22 6 0.003211307 0.002704786 -0.014320084 23 6 0.006155949 -0.002427257 -0.004444101 24 8 -0.013542691 -0.007606893 0.008772315 25 1 0.012770151 -0.009462018 0.004678186 26 1 -0.004359108 0.002733558 0.004874870 27 1 -0.004169407 0.012855459 -0.001749398 28 6 0.008643849 -0.040671331 -0.025272940 29 6 0.053920782 0.036470291 -0.043699857 30 6 0.017726680 0.028734994 -0.011992906 31 6 -0.026786054 0.015322855 0.025734411 32 6 -0.055795736 -0.010760545 0.052511555 33 6 -0.009485331 -0.067103898 0.002496490 34 1 0.001409628 0.009065617 -0.003109172 35 1 0.007400427 0.003097396 -0.006705762 36 8 -0.007081813 0.014313250 0.008323901 37 6 -0.001890610 0.011827102 0.003500539 38 8 0.002088790 0.017375052 0.000134386 39 1 0.008688427 -0.007783169 0.006561641 40 1 -0.006574160 -0.005010187 -0.010178399 41 1 -0.005644703 -0.003096079 0.005815303 42 1 0.018808246 0.001256759 -0.021983913 43 1 0.004073095 -0.000046621 -0.007301021 44 1 -0.006048698 -0.000079623 -0.008056905 45 1 -0.009457179 -0.000062505 0.001365378 46 1 -0.003944398 0.000133173 0.008638153 47 1 -0.014744292 -0.002063001 0.002647559 48 1 -0.002229421 0.011557047 -0.006191993 ------------------------------------------------------------------- Cartesian Forces: Max 0.132680875 RMS 0.028628456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.133691639 RMS 0.019346260 Search for a local minimum. Step number 1 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00507 0.00619 0.00748 0.00907 0.00936 Eigenvalues --- 0.01015 0.01061 0.01245 0.01296 0.01456 Eigenvalues --- 0.01760 0.01777 0.01864 0.02086 0.02222 Eigenvalues --- 0.02556 0.02724 0.02794 0.02810 0.02810 Eigenvalues --- 0.02815 0.02818 0.02819 0.02845 0.02860 Eigenvalues --- 0.02864 0.02866 0.02868 0.02868 0.02890 Eigenvalues --- 0.03065 0.03097 0.03365 0.03424 0.04022 Eigenvalues --- 0.04861 0.05058 0.05160 0.05679 0.05914 Eigenvalues --- 0.06939 0.07009 0.07212 0.07453 0.07489 Eigenvalues --- 0.07559 0.09112 0.09527 0.09973 0.10008 Eigenvalues --- 0.10590 0.11658 0.11916 0.12751 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16058 0.18483 0.20751 0.21306 0.22000 Eigenvalues --- 0.22441 0.22519 0.22603 0.23499 0.23584 Eigenvalues --- 0.23819 0.24027 0.24588 0.24631 0.24971 Eigenvalues --- 0.24996 0.24996 0.24999 0.24999 0.25000 Eigenvalues --- 0.27454 0.28244 0.29150 0.30407 0.30632 Eigenvalues --- 0.31409 0.31682 0.31700 0.31714 0.31860 Eigenvalues --- 0.32000 0.32126 0.32132 0.32148 0.32161 Eigenvalues --- 0.32172 0.32268 0.32631 0.33238 0.33264 Eigenvalues --- 0.33325 0.33352 0.33363 0.33387 0.33541 Eigenvalues --- 0.33589 0.35344 0.37743 0.38092 0.39606 Eigenvalues --- 0.39969 0.42970 0.44741 0.47186 0.48558 Eigenvalues --- 0.49893 0.49934 0.50546 0.50985 0.52798 Eigenvalues --- 0.52848 0.55771 0.56048 0.56132 0.56316 Eigenvalues --- 0.56853 0.56997 0.57184 0.57419 0.70946 Eigenvalues --- 0.73921 0.99862 1.00658 RFO step: Lambda=-1.48477903D-01 EMin= 5.06917248D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.663 Iteration 1 RMS(Cart)= 0.05567099 RMS(Int)= 0.00020034 Iteration 2 RMS(Cart)= 0.00038296 RMS(Int)= 0.00005574 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81948 0.00121 0.00000 0.00240 0.00241 2.82189 R2 2.91465 -0.00582 0.00000 -0.01118 -0.01120 2.90345 R3 2.10602 -0.01392 0.00000 -0.01964 -0.01964 2.08638 R4 2.10843 -0.00944 0.00000 -0.01336 -0.01336 2.09507 R5 2.53188 0.11031 0.00000 0.09556 0.09548 2.62736 R6 2.52678 0.05091 0.00000 0.04427 0.04407 2.57085 R7 2.52852 0.07728 0.00000 0.07112 0.07118 2.59970 R8 2.53535 0.09227 0.00000 0.08724 0.08751 2.62286 R9 2.54134 0.05399 0.00000 0.04935 0.04931 2.59064 R10 2.08376 -0.00950 0.00000 -0.01306 -0.01306 2.07071 R11 2.54360 0.07077 0.00000 0.06485 0.06475 2.60835 R12 2.08590 -0.00954 0.00000 -0.01315 -0.01315 2.07275 R13 2.54086 0.05334 0.00000 0.04932 0.04926 2.59012 R14 2.08636 -0.01007 0.00000 -0.01389 -0.01389 2.07247 R15 2.52802 0.07120 0.00000 0.06611 0.06615 2.59417 R16 2.08438 -0.00834 0.00000 -0.01147 -0.01147 2.07291 R17 2.39740 0.13369 0.00000 0.10158 0.10176 2.49916 R18 2.39885 0.13219 0.00000 0.09880 0.09874 2.49759 R19 1.98296 -0.02892 0.00000 -0.03498 -0.03498 1.94798 R20 2.83141 0.00771 0.00000 0.01266 0.01266 2.84407 R21 2.80856 0.00802 0.00000 0.01037 0.01037 2.81893 R22 2.11101 -0.01051 0.00000 -0.01491 -0.01491 2.09610 R23 2.87159 0.01011 0.00000 0.01481 0.01481 2.88640 R24 2.80538 0.00574 0.00000 0.00558 0.00555 2.81093 R25 2.63682 -0.00998 0.00000 -0.01052 -0.01051 2.62631 R26 2.11396 -0.00817 0.00000 -0.01164 -0.01164 2.10232 R27 2.88299 0.00809 0.00000 0.01087 0.01088 2.89387 R28 2.28377 0.02695 0.00000 0.01547 0.01547 2.29923 R29 2.62165 -0.01504 0.00000 -0.01621 -0.01622 2.60543 R30 2.74231 0.00246 0.00000 0.00308 0.00308 2.74539 R31 2.76130 0.00240 0.00000 0.00373 0.00371 2.76501 R32 2.10530 -0.01188 0.00000 -0.01674 -0.01674 2.08855 R33 2.10357 -0.01279 0.00000 -0.01800 -0.01800 2.08557 R34 2.10550 -0.01149 0.00000 -0.01621 -0.01621 2.08929 R35 2.88407 0.00165 0.00000 0.00310 0.00314 2.88722 R36 2.10573 -0.01618 0.00000 -0.02283 -0.02283 2.08290 R37 2.10614 -0.00614 0.00000 -0.00867 -0.00867 2.09747 R38 2.28694 0.01706 0.00000 0.00986 0.00986 2.29680 R39 2.54464 0.06406 0.00000 0.06000 0.06001 2.60464 R40 2.54686 0.05936 0.00000 0.05572 0.05572 2.60259 R41 2.53108 0.04860 0.00000 0.04470 0.04470 2.57578 R42 2.08112 -0.00862 0.00000 -0.01181 -0.01181 2.06931 R43 2.52037 0.05936 0.00000 0.05665 0.05668 2.57705 R44 2.56599 0.01469 0.00000 0.01538 0.01538 2.58137 R45 2.53063 0.05002 0.00000 0.04604 0.04604 2.57667 R46 2.56535 0.01507 0.00000 0.01576 0.01577 2.58111 R47 2.53841 0.06477 0.00000 0.06013 0.06013 2.59854 R48 2.08485 -0.01045 0.00000 -0.01439 -0.01439 2.07046 R49 2.08418 -0.00938 0.00000 -0.01290 -0.01290 2.07128 R50 2.70625 0.00508 0.00000 0.00298 0.00296 2.70922 R51 2.70662 0.00520 0.00000 0.00311 0.00309 2.70972 R52 2.11429 -0.01336 0.00000 -0.01903 -0.01903 2.09526 R53 2.11369 -0.01307 0.00000 -0.01861 -0.01861 2.09508 A1 1.91868 0.01032 0.00000 0.01415 0.01411 1.93278 A2 1.94919 -0.00113 0.00000 0.00277 0.00286 1.95205 A3 1.85342 0.00304 0.00000 0.01315 0.01326 1.86668 A4 1.94931 -0.00730 0.00000 -0.01647 -0.01652 1.93279 A5 1.91875 -0.00722 0.00000 -0.01551 -0.01566 1.90309 A6 1.87138 0.00235 0.00000 0.00258 0.00232 1.87369 A7 2.28898 -0.00138 0.00000 0.00494 0.00508 2.29406 A8 2.14813 -0.01504 0.00000 -0.01745 -0.01737 2.13076 A9 1.84608 0.01642 0.00000 0.01250 0.01229 1.85836 A10 2.31014 0.00892 0.00000 0.01719 0.01703 2.32717 A11 1.85809 0.00621 0.00000 0.00067 0.00068 1.85877 A12 2.11495 -0.01514 0.00000 -0.01785 -0.01771 2.09724 A13 2.05512 0.00660 0.00000 0.01075 0.01081 2.06593 A14 2.11484 -0.00327 0.00000 -0.00532 -0.00535 2.10949 A15 2.11322 -0.00332 0.00000 -0.00543 -0.00546 2.10776 A16 2.11229 0.00322 0.00000 0.00113 0.00103 2.11332 A17 2.08394 -0.00102 0.00000 0.00071 0.00076 2.08470 A18 2.08695 -0.00220 0.00000 -0.00183 -0.00178 2.08517 A19 2.11128 0.00314 0.00000 0.00216 0.00204 2.11333 A20 2.08744 -0.00134 0.00000 -0.00059 -0.00053 2.08691 A21 2.08447 -0.00180 0.00000 -0.00158 -0.00152 2.08295 A22 2.05418 0.00066 0.00000 0.00245 0.00247 2.05665 A23 2.11747 -0.00095 0.00000 -0.00255 -0.00256 2.11491 A24 2.11153 0.00028 0.00000 0.00010 0.00009 2.11162 A25 2.11854 0.00151 0.00000 0.00136 0.00136 2.11990 A26 1.89162 -0.01348 0.00000 -0.01351 -0.01326 1.87836 A27 2.27303 0.01197 0.00000 0.01215 0.01189 2.28492 A28 1.92588 -0.00945 0.00000 -0.00012 0.00002 1.92590 A29 2.18134 0.00509 0.00000 0.00085 0.00078 2.18212 A30 2.17592 0.00435 0.00000 -0.00075 -0.00082 2.17511 A31 1.90311 0.00030 0.00000 0.00046 0.00027 1.90338 A32 2.19719 0.00201 0.00000 0.00450 0.00456 2.20175 A33 2.18285 -0.00231 0.00000 -0.00495 -0.00483 2.17803 A34 1.93521 -0.00467 0.00000 -0.00787 -0.00796 1.92725 A35 1.86295 0.00398 0.00000 0.01015 0.01019 1.87314 A36 1.84916 0.00555 0.00000 0.01515 0.01519 1.86435 A37 1.88703 -0.00132 0.00000 -0.00524 -0.00524 1.88180 A38 1.98792 0.00319 0.00000 0.00633 0.00630 1.99422 A39 1.93794 -0.00665 0.00000 -0.01808 -0.01813 1.91981 A40 2.14117 0.00607 0.00000 0.00811 0.00806 2.14923 A41 2.00105 -0.00315 0.00000 0.00093 0.00099 2.00203 A42 2.01621 -0.00112 0.00000 -0.00286 -0.00296 2.01326 A43 2.00263 0.00217 0.00000 0.00023 0.00026 2.00289 A44 1.81558 0.00137 0.00000 0.00437 0.00442 1.82000 A45 2.02499 -0.00849 0.00000 -0.01329 -0.01331 2.01167 A46 1.88311 -0.00398 0.00000 -0.00803 -0.00809 1.87502 A47 1.91992 0.00583 0.00000 0.00983 0.00982 1.92975 A48 1.79670 0.00295 0.00000 0.00725 0.00730 1.80400 A49 2.11954 0.01478 0.00000 0.02643 0.02640 2.14594 A50 2.00047 -0.01036 0.00000 -0.02096 -0.02095 1.97952 A51 2.16314 -0.00445 0.00000 -0.00555 -0.00557 2.15757 A52 2.05437 0.00188 0.00000 0.00383 0.00383 2.05820 A53 2.06428 0.00286 0.00000 0.00336 0.00336 2.06764 A54 2.16440 -0.00477 0.00000 -0.00725 -0.00726 2.15715 A55 1.92840 0.00202 0.00000 0.00424 0.00424 1.93265 A56 1.93881 -0.00652 0.00000 -0.01380 -0.01378 1.92502 A57 1.92003 0.00388 0.00000 0.00824 0.00825 1.92828 A58 1.87891 0.00259 0.00000 0.00576 0.00577 1.88468 A59 1.91260 -0.00369 0.00000 -0.00832 -0.00833 1.90427 A60 1.88406 0.00163 0.00000 0.00370 0.00373 1.88778 A61 1.91502 0.00692 0.00000 0.01101 0.01102 1.92604 A62 1.93050 -0.00089 0.00000 -0.00251 -0.00247 1.92803 A63 1.91181 0.00006 0.00000 0.00518 0.00512 1.91693 A64 1.91182 -0.00652 0.00000 -0.01422 -0.01423 1.89758 A65 1.91595 -0.00033 0.00000 0.00054 0.00046 1.91641 A66 1.87842 0.00061 0.00000 -0.00025 -0.00027 1.87815 A67 2.03243 -0.00799 0.00000 -0.01635 -0.01632 2.01611 A68 2.16227 -0.00171 0.00000 -0.00122 -0.00124 2.16103 A69 2.08747 0.00971 0.00000 0.01768 0.01767 2.10514 A70 2.10264 -0.00119 0.00000 -0.00241 -0.00242 2.10023 A71 2.10817 -0.00246 0.00000 -0.00452 -0.00452 2.10365 A72 2.07223 0.00364 0.00000 0.00687 0.00688 2.07911 A73 2.09241 -0.00880 0.00000 -0.01441 -0.01440 2.07801 A74 2.11377 0.00413 0.00000 0.00662 0.00661 2.12038 A75 2.07700 0.00467 0.00000 0.00779 0.00778 2.08479 A76 2.10598 0.00677 0.00000 0.00972 0.00971 2.11569 A77 2.24135 0.00242 0.00000 -0.00039 -0.00041 2.24093 A78 1.93585 -0.00919 0.00000 -0.00933 -0.00929 1.92655 A79 2.10332 0.00451 0.00000 0.00606 0.00605 2.10937 A80 1.93664 -0.00890 0.00000 -0.00888 -0.00885 1.92778 A81 2.24322 0.00440 0.00000 0.00282 0.00280 2.24602 A82 2.07208 -0.00706 0.00000 -0.01100 -0.01100 2.06108 A83 2.09660 0.00345 0.00000 0.00532 0.00532 2.10191 A84 2.11451 0.00361 0.00000 0.00568 0.00567 2.12018 A85 2.12019 0.00095 0.00000 0.00276 0.00277 2.12296 A86 2.09244 -0.00151 0.00000 -0.00360 -0.00360 2.08884 A87 2.07055 0.00055 0.00000 0.00083 0.00083 2.07138 A88 1.84144 0.00318 0.00000 0.00292 0.00291 1.84435 A89 1.86933 0.01143 0.00000 0.01197 0.01192 1.88126 A90 1.91501 -0.00267 0.00000 -0.00235 -0.00234 1.91267 A91 1.91309 -0.00243 0.00000 -0.00171 -0.00171 1.91138 A92 1.91435 -0.00264 0.00000 -0.00225 -0.00224 1.91211 A93 1.91332 -0.00253 0.00000 -0.00198 -0.00198 1.91134 A94 1.93748 -0.00075 0.00000 -0.00317 -0.00319 1.93430 A95 1.84152 0.00348 0.00000 0.00332 0.00331 1.84483 D1 -2.67451 -0.00025 0.00000 -0.00108 -0.00105 -2.67556 D2 0.46726 0.00058 0.00000 0.00303 0.00304 0.47030 D3 -0.50065 -0.00292 0.00000 -0.01000 -0.01000 -0.51065 D4 2.64112 -0.00209 0.00000 -0.00589 -0.00592 2.63521 D5 1.53380 0.00110 0.00000 0.00229 0.00226 1.53607 D6 -1.60761 0.00193 0.00000 0.00640 0.00635 -1.60126 D7 -0.70919 -0.00225 0.00000 -0.00167 -0.00168 -0.71087 D8 -2.76230 0.00058 0.00000 0.00516 0.00517 -2.75713 D9 1.56152 0.00014 0.00000 -0.00010 -0.00011 1.56140 D10 -2.88298 -0.00314 0.00000 -0.00385 -0.00377 -2.88676 D11 1.34710 -0.00031 0.00000 0.00297 0.00308 1.35017 D12 -0.61227 -0.00075 0.00000 -0.00229 -0.00221 -0.61448 D13 1.32511 0.00327 0.00000 0.01351 0.01338 1.33850 D14 -0.72799 0.00610 0.00000 0.02034 0.02023 -0.70776 D15 -2.68736 0.00566 0.00000 0.01507 0.01495 -2.67241 D16 -0.00062 0.00078 0.00000 0.00380 0.00383 0.00321 D17 3.14152 0.00100 0.00000 0.00494 0.00498 -3.13668 D18 3.14082 0.00005 0.00000 0.00022 0.00021 3.14103 D19 -0.00023 0.00028 0.00000 0.00136 0.00137 0.00114 D20 3.14080 -0.00080 0.00000 -0.00428 -0.00426 3.13653 D21 -0.00886 -0.00099 0.00000 -0.00414 -0.00413 -0.01299 D22 -0.00065 -0.00015 0.00000 -0.00106 -0.00107 -0.00172 D23 3.13287 -0.00034 0.00000 -0.00093 -0.00093 3.13194 D24 3.13837 0.00020 0.00000 0.00091 0.00092 3.13929 D25 -0.00221 0.00022 0.00000 0.00100 0.00100 -0.00120 D26 -0.00383 -0.00004 0.00000 -0.00036 -0.00036 -0.00419 D27 3.13877 -0.00003 0.00000 -0.00027 -0.00027 3.13850 D28 -3.13785 -0.00012 0.00000 -0.00055 -0.00055 -3.13840 D29 0.00103 -0.00033 0.00000 -0.00122 -0.00120 -0.00017 D30 0.00421 0.00007 0.00000 0.00042 0.00042 0.00463 D31 -3.14009 -0.00014 0.00000 -0.00025 -0.00024 -3.14033 D32 0.00138 0.00004 0.00000 0.00018 0.00019 0.00156 D33 -3.13880 0.00000 0.00000 0.00001 0.00001 -3.13879 D34 -3.14122 0.00002 0.00000 0.00010 0.00010 -3.14112 D35 0.00178 -0.00002 0.00000 -0.00007 -0.00007 0.00171 D36 0.00079 0.00000 0.00000 0.00000 0.00000 0.00078 D37 -3.13977 -0.00001 0.00000 -0.00008 -0.00008 -3.13985 D38 3.14096 0.00004 0.00000 0.00017 0.00017 3.14114 D39 0.00041 0.00003 0.00000 0.00009 0.00009 0.00050 D40 -0.00052 0.00004 0.00000 0.00007 0.00006 -0.00046 D41 -3.14148 0.00003 0.00000 0.00003 0.00003 -3.14145 D42 3.14003 0.00004 0.00000 0.00014 0.00014 3.14017 D43 -0.00093 0.00004 0.00000 0.00011 0.00011 -0.00081 D44 -0.00193 -0.00009 0.00000 -0.00029 -0.00029 -0.00222 D45 -3.14015 0.00022 0.00000 0.00059 0.00059 -3.13957 D46 3.13903 -0.00009 0.00000 -0.00026 -0.00026 3.13877 D47 0.00080 0.00022 0.00000 0.00062 0.00062 0.00142 D48 -0.00149 0.00026 0.00000 0.00058 0.00057 -0.00092 D49 -3.13421 0.00080 0.00000 0.00271 0.00271 -3.13150 D50 3.13708 0.00000 0.00000 -0.00020 -0.00020 3.13688 D51 0.00436 0.00054 0.00000 0.00193 0.00194 0.00630 D52 0.00135 -0.00007 0.00000 0.00032 0.00033 0.00168 D53 -3.13226 0.00010 0.00000 0.00013 0.00014 -3.13212 D54 3.13410 -0.00060 0.00000 -0.00179 -0.00179 3.13231 D55 0.00049 -0.00043 0.00000 -0.00198 -0.00198 -0.00148 D56 -0.19409 0.00272 0.00000 0.00560 0.00560 -0.18850 D57 1.85729 0.00096 0.00000 0.00104 0.00097 1.85826 D58 -2.35924 -0.00201 0.00000 -0.00732 -0.00729 -2.36653 D59 2.93818 0.00251 0.00000 0.00579 0.00578 2.94396 D60 -1.29362 0.00075 0.00000 0.00123 0.00116 -1.29247 D61 0.77303 -0.00221 0.00000 -0.00714 -0.00710 0.76594 D62 -0.10967 0.00028 0.00000 -0.00016 -0.00016 -0.10983 D63 -2.71103 -0.00270 0.00000 -0.01137 -0.01140 -2.72243 D64 -2.14628 -0.00114 0.00000 -0.00492 -0.00495 -2.15123 D65 1.53554 -0.00412 0.00000 -0.01613 -0.01618 1.51935 D66 1.97402 0.00626 0.00000 0.01806 0.01805 1.99207 D67 -0.62734 0.00327 0.00000 0.00685 0.00682 -0.62052 D68 1.17200 -0.00262 0.00000 -0.00695 -0.00686 1.16515 D69 -1.95166 -0.00169 0.00000 -0.00323 -0.00315 -1.95481 D70 -0.95983 -0.00261 0.00000 -0.01162 -0.01162 -0.97145 D71 2.19969 -0.00169 0.00000 -0.00789 -0.00792 2.19178 D72 -3.09496 0.00189 0.00000 0.00453 0.00446 -3.09050 D73 0.06456 0.00281 0.00000 0.00825 0.00817 0.07273 D74 0.57244 -0.00075 0.00000 -0.00287 -0.00291 0.56953 D75 2.58684 -0.00044 0.00000 -0.00264 -0.00262 2.58422 D76 -1.74866 0.00381 0.00000 0.00652 0.00652 -1.74215 D77 -3.11366 0.00171 0.00000 0.00953 0.00953 -3.10413 D78 -1.09926 0.00202 0.00000 0.00977 0.00981 -1.08945 D79 0.84842 0.00627 0.00000 0.01892 0.01895 0.86737 D80 2.54808 0.00359 0.00000 0.00924 0.00927 2.55735 D81 -0.54477 0.00292 0.00000 0.00615 0.00616 -0.53861 D82 -0.09318 -0.00155 0.00000 -0.00457 -0.00449 -0.09767 D83 3.09715 -0.00222 0.00000 -0.00766 -0.00760 3.08955 D84 0.05752 -0.00130 0.00000 -0.00097 -0.00089 0.05664 D85 -3.09354 -0.00416 0.00000 -0.01008 -0.01005 -3.10359 D86 2.36712 -0.00031 0.00000 -0.00334 -0.00330 2.36382 D87 -0.78394 -0.00317 0.00000 -0.01245 -0.01246 -0.79641 D88 -1.91274 -0.00092 0.00000 -0.00472 -0.00463 -1.91737 D89 1.21939 -0.00378 0.00000 -0.01383 -0.01380 1.20559 D90 3.10587 0.00202 0.00000 0.00598 0.00595 3.11182 D91 -0.05250 0.00052 0.00000 0.00176 0.00173 -0.05077 D92 -0.04546 -0.00081 0.00000 -0.00320 -0.00309 -0.04855 D93 3.07936 -0.00230 0.00000 -0.00741 -0.00732 3.07205 D94 1.00699 -0.00108 0.00000 -0.00310 -0.00308 1.00391 D95 3.09109 -0.00072 0.00000 -0.00204 -0.00202 3.08907 D96 -1.10702 -0.00032 0.00000 -0.00086 -0.00087 -1.10789 D97 -2.11678 0.00042 0.00000 0.00126 0.00126 -2.11553 D98 -0.03269 0.00078 0.00000 0.00232 0.00232 -0.03037 D99 2.05239 0.00118 0.00000 0.00349 0.00347 2.05586 D100 0.80290 0.00456 0.00000 0.01177 0.01180 0.81470 D101 2.91401 0.00037 0.00000 -0.00039 -0.00039 2.91362 D102 -1.30146 0.00062 0.00000 0.00099 0.00096 -1.30051 D103 -2.35660 0.00304 0.00000 0.00740 0.00744 -2.34916 D104 -0.24550 -0.00115 0.00000 -0.00477 -0.00474 -0.25024 D105 1.82222 -0.00090 0.00000 -0.00339 -0.00340 1.81882 D106 -0.72936 -0.00072 0.00000 -0.00477 -0.00480 -0.73416 D107 2.36570 -0.00038 0.00000 -0.00232 -0.00232 2.36339 D108 -2.85170 0.00014 0.00000 0.00042 0.00043 -2.85128 D109 0.24336 0.00047 0.00000 0.00286 0.00291 0.24627 D110 1.37250 0.00348 0.00000 0.00887 0.00886 1.38136 D111 -1.81563 0.00382 0.00000 0.01132 0.01135 -1.80428 D112 3.14002 0.00106 0.00000 0.00400 0.00401 -3.13916 D113 -0.00273 0.00038 0.00000 0.00150 0.00150 -0.00123 D114 -0.01914 0.00010 0.00000 0.00025 0.00024 -0.01890 D115 3.12130 -0.00059 0.00000 -0.00226 -0.00227 3.11903 D116 3.13758 -0.00124 0.00000 -0.00479 -0.00479 3.13278 D117 -0.00514 -0.00181 0.00000 -0.00693 -0.00693 -0.01207 D118 0.01361 -0.00028 0.00000 -0.00104 -0.00104 0.01257 D119 -3.12911 -0.00085 0.00000 -0.00318 -0.00318 -3.13229 D120 0.01163 0.00011 0.00000 0.00043 0.00043 0.01206 D121 -3.13535 -0.00001 0.00000 0.00005 0.00005 -3.13531 D122 -3.12883 0.00078 0.00000 0.00289 0.00289 -3.12594 D123 0.00737 0.00066 0.00000 0.00250 0.00250 0.00987 D124 0.00204 -0.00008 0.00000 -0.00025 -0.00025 0.00179 D125 3.13855 -0.00004 0.00000 -0.00014 -0.00014 3.13841 D126 -3.13503 -0.00001 0.00000 0.00006 0.00006 -3.13497 D127 0.00148 0.00004 0.00000 0.00017 0.00017 0.00165 D128 -3.13541 0.00004 0.00000 0.00019 0.00019 -3.13523 D129 0.00121 -0.00003 0.00000 -0.00012 -0.00012 0.00110 D130 -0.00769 -0.00018 0.00000 -0.00066 -0.00066 -0.00835 D131 3.13522 0.00034 0.00000 0.00129 0.00128 3.13651 D132 3.13997 -0.00019 0.00000 -0.00076 -0.00076 3.13921 D133 -0.00030 0.00034 0.00000 0.00119 0.00119 0.00089 D134 -0.00349 -0.00004 0.00000 -0.00015 -0.00015 -0.00364 D135 3.13250 0.00001 0.00000 -0.00002 -0.00002 3.13248 D136 -0.00024 0.00038 0.00000 0.00134 0.00134 0.00110 D137 -3.14072 0.00094 0.00000 0.00346 0.00346 -3.13726 D138 3.14002 -0.00016 0.00000 -0.00062 -0.00063 3.13939 D139 -0.00047 0.00041 0.00000 0.00150 0.00150 0.00103 D140 0.00411 0.00007 0.00000 0.00012 0.00012 0.00424 D141 2.08094 0.00207 0.00000 0.00309 0.00308 2.08402 D142 -2.07042 -0.00216 0.00000 -0.00348 -0.00347 -2.07390 D143 -0.00328 -0.00003 0.00000 -0.00001 -0.00001 -0.00329 D144 -2.08053 -0.00201 0.00000 -0.00291 -0.00290 -2.08343 D145 2.07111 0.00227 0.00000 0.00377 0.00376 2.07487 Item Value Threshold Converged? Maximum Force 0.133692 0.000450 NO RMS Force 0.019346 0.000300 NO Maximum Displacement 0.216647 0.001800 NO RMS Displacement 0.055787 0.001200 NO Predicted change in Energy=-7.281116D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024463 -0.008394 -0.028452 2 6 0 0.003421 -0.006369 1.464565 3 6 0 1.062636 -0.016163 2.365128 4 6 0 2.430004 -0.027635 2.214353 5 6 0 3.209663 -0.032484 3.341962 6 6 0 2.642679 -0.027908 4.600406 7 6 0 1.281803 -0.019287 4.763416 8 6 0 0.500959 -0.014792 3.634358 9 7 0 -0.813644 -0.004553 3.490412 10 6 0 -1.135523 0.001904 2.208555 11 6 0 -2.543241 0.025777 1.676735 12 7 0 -2.541234 0.301523 0.210728 13 6 0 -1.311144 0.650085 -0.549516 14 1 0 -1.429414 0.244727 -1.578767 15 6 0 -1.227044 2.162806 -0.772434 16 8 0 -0.202992 2.799670 -0.610919 17 7 0 -2.414889 2.721398 -1.194232 18 6 0 -2.455655 4.159035 -1.399543 19 1 0 -1.691378 4.471142 -2.134370 20 1 0 -3.443864 4.462693 -1.785868 21 1 0 -2.279888 4.691083 -0.446446 22 6 0 -3.554678 1.836379 -1.436151 23 6 0 -3.719343 0.853342 -0.278201 24 8 0 -4.817542 0.628652 0.191586 25 1 0 -4.482799 2.422205 -1.537639 26 1 0 -3.404071 1.278969 -2.384076 27 1 0 -2.971894 -0.985513 1.831314 28 6 0 -3.312109 1.051521 2.507215 29 6 0 -2.994397 2.390379 2.427982 30 6 0 -3.695451 3.283009 3.182718 31 6 0 -4.690564 2.872805 4.020094 32 6 0 -5.013212 1.552483 4.128837 33 6 0 -4.313522 0.649749 3.363084 34 1 0 -4.567721 -0.413676 3.439825 35 1 0 -5.810794 1.230179 4.807372 36 8 0 -5.239826 3.942127 4.668515 37 6 0 -4.524240 5.091003 4.195875 38 8 0 -3.547948 4.639470 3.247667 39 1 0 -5.228262 5.789253 3.699736 40 1 0 -4.013234 5.584919 5.046798 41 1 0 -2.191250 2.750056 1.776308 42 1 0 -1.493580 0.007349 4.265108 43 1 0 0.829623 -0.015505 5.762813 44 1 0 3.290003 -0.030297 5.485689 45 1 0 4.301954 -0.038941 3.242226 46 1 0 2.885659 -0.031745 1.217821 47 1 0 0.867010 0.482412 -0.456643 48 1 0 -0.004883 -1.069009 -0.350706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493278 0.000000 3 C 2.628892 1.390341 0.000000 4 C 3.324898 2.539870 1.375704 0.000000 5 C 4.671171 3.715547 2.358855 1.370910 0.000000 6 C 5.342317 4.098737 2.737360 2.395512 1.380280 7 C 4.966734 3.537916 2.408283 2.795739 2.395277 8 C 3.700309 2.226122 1.387957 2.395369 2.724498 9 N 3.606276 2.184412 2.187881 3.485701 4.026142 10 C 2.497751 1.360435 2.203802 3.565654 4.490706 11 C 3.041887 2.555687 3.671239 5.002504 5.989347 12 N 2.547037 2.853449 4.210730 5.369922 6.556600 13 C 1.536441 2.493097 3.817574 4.700474 6.003932 14 H 2.107471 3.373119 4.672546 5.418214 6.768415 15 C 2.591104 3.350153 4.453633 5.205087 6.436764 16 O 2.873389 3.496296 4.288075 4.786280 5.940756 17 N 3.811160 4.511999 5.679478 6.530591 7.732820 18 C 5.015780 5.621455 6.631999 7.379574 8.493911 19 H 5.223001 5.989389 6.925748 7.492407 8.619342 20 H 5.896731 6.513187 7.589432 8.406375 9.527365 21 H 5.229411 5.561610 6.421494 7.178386 8.173083 22 C 4.224598 4.946710 6.261088 7.253767 8.489954 23 C 3.802249 4.199441 5.532680 6.693535 7.867743 24 O 4.840233 5.026471 6.302108 7.553093 8.648583 25 H 5.297378 5.919237 7.206183 8.238082 9.434510 26 H 4.316019 5.298597 6.647088 7.542492 8.845841 27 H 3.619508 3.153685 4.183542 5.499522 6.434436 28 C 4.285049 3.633042 4.505389 5.849975 6.663736 29 C 4.539680 3.957207 4.717511 5.942773 6.722795 30 C 5.883970 5.239629 5.847426 7.029886 7.661492 31 C 6.816490 6.070739 6.647132 7.897831 8.444771 32 C 6.678848 5.890244 6.518224 7.846240 8.411121 33 C 5.507422 4.761393 5.508396 6.874123 7.554085 34 H 5.730130 4.996288 5.745773 7.114700 7.787335 35 H 7.642047 6.819715 7.400132 8.730212 9.225529 36 O 8.054076 7.303941 7.790679 8.978208 9.431391 37 C 8.006047 7.344587 7.787680 8.859367 9.316251 38 O 6.689585 6.113550 6.611451 7.654117 8.215921 39 H 8.636644 8.121313 8.663685 9.730960 10.257641 40 H 8.541288 7.760696 8.020469 9.002156 9.307627 41 H 3.944765 3.537180 4.311200 5.409568 6.274046 42 H 4.537975 3.175570 3.185077 4.427339 4.793149 43 H 5.853911 4.376944 3.405665 3.892677 3.394908 44 H 6.433655 5.193422 3.833962 3.382491 2.145233 45 H 5.423666 4.651723 3.356040 2.135615 1.096854 46 H 3.165841 2.892891 2.154059 1.095771 2.148710 47 H 1.104065 2.162344 2.872149 3.136450 4.492498 48 H 1.108663 2.103445 3.102231 3.686823 5.004347 6 7 8 9 10 6 C 0.000000 7 C 1.370631 0.000000 8 C 2.349550 1.372775 0.000000 9 N 3.630262 2.451868 1.322500 0.000000 10 C 4.471761 3.517276 2.170545 1.321668 0.000000 11 C 5.953528 4.915343 3.619542 2.506362 1.505016 12 N 6.800790 5.953612 4.590886 3.719486 2.461119 13 C 6.527946 5.949679 4.607665 4.122751 2.838651 14 H 7.405298 6.902440 5.565101 5.112522 3.806460 15 C 6.974338 6.457669 5.210350 4.800021 3.682957 16 O 6.576545 6.247768 5.141898 5.005744 4.080017 17 N 8.167956 7.527978 6.269305 5.651609 4.539976 18 C 8.917561 8.331208 7.176528 6.628976 5.660641 19 H 9.186006 8.751183 7.629427 7.241577 6.256521 20 H 9.899293 9.236514 8.061535 7.396856 6.417359 21 H 8.483587 7.875017 6.821388 6.300613 5.508811 22 C 8.850018 8.078965 6.751673 5.930710 4.743574 23 C 8.065527 7.154777 5.820027 4.835443 3.685787 24 O 8.690435 7.650063 6.368135 5.226318 4.244790 25 H 9.718594 8.882275 7.584612 6.680804 5.576386 26 H 9.330278 8.644624 7.290036 6.547316 5.279154 27 H 6.333111 5.255925 4.031621 2.893601 2.118858 28 C 6.403602 5.228872 4.116669 2.885186 2.434835 29 C 6.507239 5.435681 4.411088 3.408832 3.034530 30 C 7.289987 6.178740 5.356242 4.382643 4.274094 31 C 7.907424 6.677267 5.953060 4.856981 4.915492 32 C 7.831518 6.519230 5.753863 4.524192 4.596547 33 C 7.097810 5.806565 4.867692 3.562789 3.442719 34 H 7.313387 6.010355 5.088071 3.776643 3.669975 35 H 8.549083 7.201946 6.539430 5.313234 5.488230 36 O 8.826081 7.631085 7.048638 6.046098 6.198554 37 C 8.816554 7.755469 7.185893 6.342782 6.428979 38 O 7.870081 6.879535 6.181046 5.394654 5.329781 39 H 9.828646 8.789283 8.155684 7.287034 7.243448 40 H 8.718043 7.715235 7.330054 6.625852 6.892525 41 H 6.249758 5.352959 4.283074 3.524744 2.975523 42 H 4.149976 2.819888 2.092014 1.030829 2.087498 43 H 2.153721 1.096939 2.153682 2.804328 4.061386 44 H 1.096705 2.134167 3.347601 4.563082 5.506898 45 H 2.144287 3.381673 3.821245 5.121730 5.535007 46 H 3.391303 3.891498 3.395104 4.341687 4.141568 47 H 5.383973 5.260492 4.137329 4.317519 3.368131 48 H 5.710252 5.376962 4.153069 4.067105 2.995833 11 12 13 14 15 11 C 0.000000 12 N 1.491715 0.000000 13 C 2.619927 1.487478 0.000000 14 H 3.447730 2.107525 1.112501 0.000000 15 C 3.506807 2.481548 1.531369 2.090491 0.000000 16 O 4.290058 3.518980 2.419191 2.994758 1.216703 17 N 3.940215 2.801013 2.433978 2.693126 1.378736 18 C 5.153152 4.180993 3.787504 4.050568 2.426454 19 H 5.917048 4.858752 4.154132 4.270820 2.720090 20 H 5.699733 4.702816 4.540159 4.678904 3.351241 21 H 5.132477 4.446169 4.156772 4.666427 2.758067 22 C 3.740500 2.468819 2.688282 2.659031 2.442325 23 C 2.426902 1.389783 2.431943 2.702898 2.858411 24 O 2.782368 2.299773 3.583926 3.842000 4.021770 25 H 4.453869 3.365079 3.765128 3.750501 3.354514 26 H 4.336093 2.903946 2.853323 2.370116 2.849211 27 H 1.109209 2.113817 3.331910 3.939719 4.442512 28 C 1.527418 2.535862 3.675408 4.570635 4.042097 29 C 2.521756 3.079755 3.837638 4.806978 3.663057 30 C 3.768970 4.365112 5.152357 6.085871 4.794905 31 C 4.267071 5.073694 6.102647 6.992077 5.955535 32 C 3.800577 4.798661 6.033790 6.865171 6.223344 33 C 2.523293 3.633127 4.931806 5.736201 5.377564 34 H 2.720317 3.878817 5.258491 5.955563 5.961670 35 H 4.682774 5.716779 7.019944 7.807072 7.281126 36 O 5.617839 6.356749 7.314366 8.198692 6.990875 37 C 5.993908 6.538564 7.250136 8.149284 6.643036 38 O 4.976286 5.390200 5.944501 6.862683 5.261338 39 H 6.672295 7.036226 7.733758 8.546087 7.011502 40 H 6.665002 7.312224 7.935528 8.893362 7.303230 41 H 2.748728 2.927259 3.254831 4.256007 2.787586 42 H 2.793171 4.197870 4.860762 5.849046 5.485788 43 H 5.298486 6.502987 6.698612 7.685686 7.189185 44 H 6.966923 7.870111 7.619526 8.500298 8.023560 45 H 7.022225 7.492337 6.808740 7.494733 7.178789 46 H 5.448565 5.529599 4.604511 5.149484 5.068678 47 H 4.048410 3.477676 2.186571 2.566947 2.703426 48 H 3.428167 2.937114 2.168207 2.294193 3.480827 16 17 18 19 20 16 O 0.000000 17 N 2.288857 0.000000 18 C 2.746687 1.452796 0.000000 19 H 2.707400 2.113984 1.105215 0.000000 20 H 3.827454 2.107352 1.103636 1.786822 0.000000 21 H 2.813892 2.111177 1.105605 1.801056 1.789149 22 C 3.583676 1.463183 2.569810 3.301722 2.651812 23 C 4.032817 2.455677 3.712401 4.543840 3.921271 24 O 5.162500 3.474597 4.535836 5.472449 4.527382 25 H 4.395228 2.117474 2.673006 3.513724 2.303171 26 H 3.962767 2.115375 3.188037 3.631203 3.239681 27 H 5.287620 4.817195 6.096828 6.865963 6.556654 28 C 4.737656 4.158630 5.064871 5.988730 5.484890 29 C 4.146610 3.683184 4.250687 5.180974 4.717313 30 C 5.179050 4.594882 4.827176 5.805117 5.112905 31 C 6.449025 5.691293 6.001805 7.030449 6.147454 32 C 6.867239 6.037608 6.625571 7.666871 6.776128 33 C 6.108298 5.354033 6.200756 7.190318 6.465799 34 H 6.766459 5.994820 6.984983 7.950248 7.235323 35 H 7.954157 7.055151 7.639434 8.698345 7.715071 36 O 7.385616 6.621349 6.679820 7.690942 6.719787 37 C 6.857744 6.254410 6.037906 6.962854 6.110911 38 O 5.427916 4.969235 4.797967 5.695745 5.037714 39 H 7.264481 6.424774 6.028897 6.948651 5.919095 40 H 7.367856 7.050171 6.783399 7.628937 6.947582 41 H 3.107165 2.979084 3.484417 4.301791 4.146235 42 H 5.765267 6.165977 7.088749 7.804991 7.763247 43 H 7.043860 8.149723 8.917353 9.426078 9.762149 44 H 7.574850 9.205377 9.897955 10.155905 10.881520 45 H 6.572593 8.509854 9.210554 9.228687 10.273468 46 H 4.571757 6.441552 7.276185 7.243096 8.323760 47 H 2.557028 4.040786 5.044474 5.026936 6.016071 48 H 3.882477 4.570213 5.868457 6.059620 6.669783 21 22 23 24 25 21 H 0.000000 22 C 3.279319 0.000000 23 C 4.102267 1.527850 0.000000 24 O 4.832196 2.388087 1.215412 0.000000 25 H 3.345344 1.102224 2.151832 2.513783 0.000000 26 H 4.081754 1.109933 2.171466 3.009128 1.785244 27 H 6.155550 4.356494 2.896570 2.949687 5.024462 28 C 4.799583 4.028024 2.821995 2.794152 4.428333 29 C 3.750480 3.943648 3.195538 3.380682 4.235860 30 C 4.142139 4.842159 4.228689 4.153501 4.862373 31 C 5.391426 5.668776 4.847354 4.439574 5.579839 32 C 6.185069 5.759948 4.645953 4.048913 5.757318 33 C 5.914437 5.001659 3.695058 3.211367 5.214148 34 H 6.811449 5.464810 4.018557 3.420514 5.729274 35 H 7.214413 6.666267 5.511736 4.759608 6.591181 36 O 5.956929 6.673893 6.026812 5.585726 6.434253 37 C 5.171866 6.576651 6.214740 6.002744 6.324349 38 O 3.906035 5.458527 5.176475 5.199824 5.356246 39 H 5.204778 6.693536 6.516444 6.253607 6.270791 40 H 5.829164 7.502696 7.129502 6.984595 7.319704 41 H 2.952300 3.607441 3.186471 3.729492 4.042391 42 H 6.689872 6.332285 5.129462 5.294178 6.959801 43 H 8.389036 8.629986 7.611954 7.958894 9.352051 44 H 9.407728 9.911912 9.117794 9.705361 10.759105 45 H 8.905059 9.334383 8.805156 9.639362 10.299332 46 H 7.194287 7.211892 6.829898 7.799268 8.240667 47 H 5.255091 4.726943 4.604786 5.723261 5.792391 48 H 6.193825 4.713864 4.183048 5.132038 5.800785 26 27 28 29 30 26 H 0.000000 27 H 4.804599 0.000000 28 C 4.897440 2.173038 0.000000 29 C 4.955701 3.428289 1.378318 0.000000 30 C 5.923704 4.535428 2.362794 1.363045 0.000000 31 C 6.723747 4.757226 2.739711 2.375824 1.363714 32 C 6.714326 3.985851 2.402992 2.769583 2.371994 33 C 5.852595 2.611583 1.377229 2.375773 2.710831 34 H 6.175512 2.336872 2.143158 3.370742 3.806894 35 H 7.583642 4.671784 3.400892 3.865185 3.365752 36 O 7.758960 6.121671 4.091810 3.531269 2.242125 37 C 7.686490 6.702609 4.542933 3.572007 2.232088 38 O 6.559741 5.829093 3.671140 2.456972 1.366002 39 H 7.789936 7.381033 5.247842 4.261438 2.982964 40 H 8.609888 7.388795 5.243353 4.254563 2.979021 41 H 4.576442 3.816661 2.162307 1.095031 2.127123 42 H 7.034106 3.015716 2.736336 3.362486 4.092647 43 H 9.272089 5.554200 5.375073 5.615381 6.165500 44 H 10.414317 7.312882 7.323218 7.396142 8.067109 45 H 9.631977 7.469641 7.726792 7.733131 8.660103 46 H 7.365618 5.966319 6.422486 6.473502 7.626233 47 H 4.753065 4.703906 5.154937 5.183808 6.473356 48 H 4.604570 3.683929 4.858199 5.350295 6.711590 31 32 33 34 35 31 C 0.000000 32 C 1.363516 0.000000 33 C 2.348574 1.375090 0.000000 34 H 3.339574 2.130488 1.096074 0.000000 35 H 2.138443 1.095640 2.159790 2.473394 0.000000 36 O 1.365866 2.460286 3.660867 4.575415 2.774877 37 C 2.231360 3.572773 4.523569 5.556527 4.115229 38 O 2.241277 3.528874 4.064148 5.158600 4.379088 39 H 2.982854 4.263871 5.231117 6.243412 4.727721 40 H 2.977996 4.254779 5.223119 6.234818 4.717234 41 H 3.360985 3.864201 3.381300 4.292331 4.959685 42 H 4.300183 3.846273 3.029587 3.210716 4.519701 43 H 6.469303 6.266354 5.714298 5.889494 6.823470 44 H 8.617739 8.560936 7.923478 8.128737 9.212677 45 H 9.484130 9.491629 8.643802 8.879786 10.311548 46 H 8.584189 8.565976 7.542863 7.786914 9.492398 47 H 7.526073 7.533172 6.438650 6.746979 8.535928 48 H 7.523124 7.212619 5.942283 5.968004 8.099422 36 37 38 39 40 36 O 0.000000 37 C 1.433656 0.000000 38 O 2.316797 1.433920 0.000000 39 H 2.085795 1.108763 2.085623 0.000000 40 H 2.084800 1.108670 2.085002 1.825547 0.000000 41 H 4.368034 4.095996 2.752347 4.707413 4.695975 42 H 5.447896 5.918887 5.168381 6.906367 6.170006 43 H 7.327930 7.562775 6.867160 8.639993 7.438460 44 H 9.444888 9.431528 8.577473 10.469844 9.222828 45 H 10.436895 10.253169 9.138300 11.180438 10.199345 46 H 9.681036 9.487779 8.205597 10.289783 9.685179 47 H 8.690818 8.482370 7.105976 9.087925 8.952107 48 H 8.815253 8.890541 7.621570 9.524994 9.459105 41 42 43 44 45 41 H 0.000000 42 H 3.768728 0.000000 43 H 5.715438 2.764221 0.000000 44 H 7.178719 4.936993 2.475982 0.000000 45 H 7.217279 5.885290 4.290803 2.461146 0.000000 46 H 5.815954 5.335281 4.988437 4.286979 2.470660 47 H 4.413754 5.300283 6.239468 6.437785 5.074671 48 H 4.887703 4.967948 6.259504 6.782234 5.702548 46 47 48 46 H 0.000000 47 H 2.672664 0.000000 48 H 3.448395 1.782786 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 2.190193 2.075154 -0.441995 2 6 0 2.327428 0.588197 -0.444528 3 6 0 3.332961 -0.243899 0.034604 4 6 0 4.530517 -0.008690 0.669502 5 6 0 5.304929 -1.084631 1.018833 6 6 0 4.899469 -2.374526 0.741442 7 6 0 3.709893 -2.621401 0.106941 8 6 0 2.934494 -1.544073 -0.243243 9 7 0 1.761530 -1.482123 -0.850963 10 6 0 1.377597 -0.224226 -0.981718 11 6 0 0.086759 0.218073 -1.616682 12 7 0 -0.152194 1.667141 -1.355310 13 6 0 0.709521 2.484948 -0.460196 14 1 0 0.716908 3.522528 -0.861484 15 6 0 0.058150 2.642674 0.916731 16 8 0 0.673636 2.515460 1.958536 17 7 0 -1.281184 2.964198 0.855730 18 6 0 -2.005968 3.100127 2.107460 19 1 0 -1.535290 3.865535 2.750975 20 1 0 -3.047478 3.410348 1.915017 21 1 0 -2.027869 2.136182 2.648471 22 6 0 -1.888455 3.175874 -0.458544 23 6 0 -1.484895 2.056510 -1.416923 24 8 0 -2.310629 1.530726 -2.137298 25 1 0 -2.987534 3.192806 -0.377073 26 1 0 -1.566984 4.155965 -0.868457 27 1 0 0.194798 0.084117 -2.712460 28 6 0 -1.007221 -0.704647 -1.083013 29 6 0 -1.360589 -0.667755 0.248727 30 6 0 -2.338299 -1.504636 0.697729 31 6 0 -2.958431 -2.382009 -0.142135 32 6 0 -2.615842 -2.449482 -1.460185 33 6 0 -1.635439 -1.601235 -1.918616 34 1 0 -1.355342 -1.644419 -2.977417 35 1 0 -3.115347 -3.160351 -2.127708 36 8 0 -3.893362 -3.111671 0.535423 37 6 0 -3.837463 -2.649239 1.891300 38 8 0 -2.838768 -1.622810 1.963244 39 1 0 -4.821963 -2.230184 2.182003 40 1 0 -3.554181 -3.488875 2.557567 41 1 0 -0.871643 0.014954 0.951530 42 1 0 1.216390 -2.297013 -1.169375 43 1 0 3.386147 -3.645900 -0.114116 44 1 0 5.537793 -3.217137 1.033520 45 1 0 6.261879 -0.917511 1.528153 46 1 0 4.857694 1.013181 0.891871 47 1 0 2.712489 2.534447 0.415453 48 1 0 2.679605 2.446540 -1.364861 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2227334 0.1497441 0.1140619 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2834.3502853293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 473 RedAO= T EigKep= 2.83D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/385260/Gau-25353.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000058 -0.002669 0.005972 Ang= -0.75 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -1314.90299905 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0084 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001820345 -0.008103532 0.006540898 2 6 -0.016074655 0.005773173 -0.030959725 3 6 0.014910188 -0.000531665 -0.012539347 4 6 0.020623857 -0.000022177 -0.018916152 5 6 0.031113002 -0.000154128 -0.011455510 6 6 0.012573791 -0.000017604 0.028380180 7 6 -0.008162178 -0.000074542 0.031112340 8 6 0.032784532 -0.001132772 0.019189537 9 7 -0.060157979 -0.001921647 0.067369682 10 6 -0.021303675 -0.000787038 -0.060180960 11 6 0.007403104 -0.007597608 0.010052640 12 7 -0.001990726 0.011812498 -0.000209463 13 6 0.000256827 -0.008502756 -0.016833750 14 1 -0.005090488 -0.000387613 0.006727991 15 6 -0.008003804 0.000052188 0.001835878 16 8 0.008854605 0.010091856 0.000768741 17 7 0.008239422 -0.007100194 0.004631676 18 6 -0.003588477 0.009895720 -0.003615116 19 1 -0.003211897 -0.001228987 0.006107120 20 1 0.005360621 -0.004531987 0.002869743 21 1 0.000879640 -0.002117274 -0.006466596 22 6 0.003512561 0.001138817 -0.010311538 23 6 0.001447390 -0.003491543 -0.001924703 24 8 -0.006368185 -0.004037159 0.003432962 25 1 0.006767418 -0.004983828 0.003222527 26 1 -0.003289116 0.001694118 0.002917894 27 1 -0.003787281 0.008411670 -0.001318296 28 6 -0.002185400 -0.019388643 -0.009797801 29 6 0.026601192 0.020917891 -0.020622124 30 6 0.008192251 0.008961400 -0.005913216 31 6 -0.011724865 0.003630130 0.010638038 32 6 -0.026653204 -0.003343511 0.026056460 33 6 -0.001325904 -0.030532031 -0.000887853 34 1 0.000563847 0.005714114 -0.002353661 35 1 0.004662862 0.001611122 -0.004272132 36 8 -0.002668569 0.006831134 0.003392981 37 6 -0.000972504 0.006843784 0.002038783 38 8 0.000288763 0.008090069 0.000664467 39 1 0.004865270 -0.004620848 0.003600381 40 1 -0.003623617 -0.002948622 -0.005820770 41 1 -0.003440282 -0.002484280 0.003622997 42 1 0.010689853 0.001271922 -0.013112301 43 1 0.002720106 -0.000045133 -0.004868158 44 1 -0.003773207 -0.000009073 -0.004975190 45 1 -0.006035428 -0.000000522 0.000937516 46 1 -0.002372672 0.000154442 0.005070797 47 1 -0.008659077 0.000136674 0.001227892 48 1 -0.000668258 0.007063996 -0.005055761 ------------------------------------------------------------------- Cartesian Forces: Max 0.067369682 RMS 0.013684823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.059406175 RMS 0.008353558 Search for a local minimum. Step number 2 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.97D-02 DEPred=-7.28D-02 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2228D-01 Trust test= 9.57D-01 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00507 0.00617 0.00747 0.00899 0.00931 Eigenvalues --- 0.01015 0.01053 0.01243 0.01293 0.01452 Eigenvalues --- 0.01754 0.01777 0.01870 0.02080 0.02217 Eigenvalues --- 0.02550 0.02725 0.02794 0.02810 0.02810 Eigenvalues --- 0.02815 0.02818 0.02819 0.02845 0.02860 Eigenvalues --- 0.02864 0.02866 0.02868 0.02868 0.02890 Eigenvalues --- 0.03066 0.03094 0.03355 0.03424 0.04034 Eigenvalues --- 0.04883 0.05039 0.05142 0.05740 0.05950 Eigenvalues --- 0.06906 0.06967 0.07145 0.07428 0.07484 Eigenvalues --- 0.07522 0.09157 0.09622 0.09976 0.10047 Eigenvalues --- 0.10688 0.11745 0.12008 0.12868 0.15993 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16111 0.18460 0.20783 0.21252 0.21998 Eigenvalues --- 0.22426 0.22523 0.22611 0.23458 0.23683 Eigenvalues --- 0.23810 0.23960 0.24548 0.24633 0.24974 Eigenvalues --- 0.24979 0.24994 0.24999 0.24999 0.25032 Eigenvalues --- 0.27479 0.28223 0.29136 0.30430 0.30665 Eigenvalues --- 0.31442 0.31638 0.31691 0.31712 0.31845 Eigenvalues --- 0.31995 0.32109 0.32133 0.32144 0.32157 Eigenvalues --- 0.32169 0.32261 0.32663 0.33195 0.33252 Eigenvalues --- 0.33305 0.33341 0.33360 0.33384 0.33531 Eigenvalues --- 0.33589 0.35334 0.37748 0.38087 0.39639 Eigenvalues --- 0.39836 0.42997 0.45250 0.47113 0.48698 Eigenvalues --- 0.49990 0.50333 0.50750 0.51239 0.52852 Eigenvalues --- 0.53378 0.55737 0.56005 0.56057 0.56770 Eigenvalues --- 0.56863 0.56994 0.57273 0.61475 0.71274 Eigenvalues --- 0.74193 0.99825 1.00560 RFO step: Lambda=-1.30243769D-02 EMin= 5.06923994D-03 Quartic linear search produced a step of 0.95125. Iteration 1 RMS(Cart)= 0.14646353 RMS(Int)= 0.00342861 Iteration 2 RMS(Cart)= 0.00674322 RMS(Int)= 0.00073484 Iteration 3 RMS(Cart)= 0.00001387 RMS(Int)= 0.00073479 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00073479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82189 -0.00030 0.00229 -0.00066 0.00141 2.82329 R2 2.90345 -0.00335 -0.01066 -0.00489 -0.01619 2.88727 R3 2.08638 -0.00741 -0.01868 -0.01015 -0.02883 2.05755 R4 2.09507 -0.00530 -0.01271 -0.00852 -0.02123 2.07384 R5 2.62736 0.04545 0.09083 -0.00937 0.08123 2.70859 R6 2.57085 0.01603 0.04192 -0.01987 0.02139 2.59224 R7 2.59970 0.03074 0.06771 -0.00946 0.05836 2.65806 R8 2.62286 0.03768 0.08324 -0.00803 0.07559 2.69845 R9 2.59064 0.02086 0.04690 -0.00850 0.03835 2.62899 R10 2.07071 -0.00560 -0.01242 -0.00962 -0.02204 2.04866 R11 2.60835 0.02951 0.06159 -0.00341 0.05802 2.66638 R12 2.07275 -0.00610 -0.01251 -0.01236 -0.02487 2.04789 R13 2.59012 0.02118 0.04686 -0.00605 0.04070 2.63082 R14 2.07247 -0.00624 -0.01321 -0.01197 -0.02518 2.04729 R15 2.59417 0.02750 0.06292 -0.01102 0.05196 2.64613 R16 2.07291 -0.00555 -0.01091 -0.01204 -0.02294 2.04997 R17 2.49916 0.05790 0.09680 -0.00264 0.09451 2.59368 R18 2.49759 0.05941 0.09393 0.00263 0.09656 2.59415 R19 1.94798 -0.01689 -0.03327 -0.02264 -0.05591 1.89207 R20 2.84407 0.00193 0.01204 -0.00899 0.00300 2.84707 R21 2.81893 0.00455 0.00987 0.00345 0.01388 2.83281 R22 2.09610 -0.00639 -0.01419 -0.01242 -0.02661 2.06950 R23 2.88640 0.00345 0.01409 -0.00389 0.01020 2.89660 R24 2.81093 0.00139 0.00528 -0.01158 -0.00576 2.80516 R25 2.62631 -0.00552 -0.00999 -0.00636 -0.01547 2.61084 R26 2.10232 -0.00554 -0.01107 -0.01309 -0.02416 2.07816 R27 2.89387 0.00443 0.01035 0.00286 0.01354 2.90741 R28 2.29923 0.01284 0.01472 0.00125 0.01597 2.31520 R29 2.60543 -0.00902 -0.01543 -0.00918 -0.02543 2.58000 R30 2.74539 0.00217 0.00293 0.00566 0.00859 2.75397 R31 2.76501 0.00088 0.00353 0.00407 0.00661 2.77162 R32 2.08855 -0.00663 -0.01593 -0.01041 -0.02634 2.06221 R33 2.08557 -0.00705 -0.01712 -0.01070 -0.02782 2.05775 R34 2.08929 -0.00645 -0.01542 -0.01032 -0.02574 2.06355 R35 2.88722 0.00102 0.00299 0.00681 0.01046 2.89767 R36 2.08290 -0.00865 -0.02172 -0.01197 -0.03369 2.04922 R37 2.09747 -0.00379 -0.00825 -0.00750 -0.01574 2.08173 R38 2.29680 0.00783 0.00938 0.00023 0.00961 2.30641 R39 2.60464 0.02881 0.05708 0.00382 0.06095 2.66559 R40 2.60259 0.02302 0.05301 -0.00922 0.04380 2.64638 R41 2.57578 0.01887 0.04252 -0.00702 0.03553 2.61132 R42 2.06931 -0.00549 -0.01124 -0.01097 -0.02221 2.04710 R43 2.57705 0.02654 0.05391 0.00361 0.05759 2.63463 R44 2.58137 0.00692 0.01463 0.00251 0.01717 2.59854 R45 2.57667 0.01973 0.04380 -0.00643 0.03732 2.61399 R46 2.58111 0.00686 0.01500 0.00167 0.01669 2.59780 R47 2.59854 0.02857 0.05720 0.00160 0.05876 2.65730 R48 2.07046 -0.00651 -0.01369 -0.01258 -0.02627 2.04419 R49 2.07128 -0.00584 -0.01227 -0.01125 -0.02352 2.04776 R50 2.70922 0.00170 0.00282 -0.00321 -0.00045 2.70876 R51 2.70972 0.00159 0.00294 -0.00391 -0.00103 2.70869 R52 2.09526 -0.00761 -0.01810 -0.01287 -0.03097 2.06428 R53 2.09508 -0.00745 -0.01770 -0.01261 -0.03031 2.06477 A1 1.93278 0.00513 0.01342 0.01426 0.02633 1.95912 A2 1.95205 0.00019 0.00272 0.00582 0.00837 1.96042 A3 1.86668 0.00279 0.01261 0.05652 0.07057 1.93726 A4 1.93279 -0.00500 -0.01571 -0.04639 -0.06172 1.87107 A5 1.90309 -0.00422 -0.01490 -0.02169 -0.03891 1.86418 A6 1.87369 0.00111 0.00221 -0.00632 -0.00742 1.86628 A7 2.29406 -0.00002 0.00483 0.00550 0.01050 2.30455 A8 2.13076 -0.00726 -0.01652 -0.00263 -0.01910 2.11166 A9 1.85836 0.00728 0.01169 -0.00294 0.00827 1.86663 A10 2.32717 0.00394 0.01620 0.00597 0.02197 2.34914 A11 1.85877 0.00294 0.00065 -0.00073 -0.00018 1.85859 A12 2.09724 -0.00688 -0.01685 -0.00525 -0.02181 2.07542 A13 2.06593 0.00309 0.01028 0.00324 0.01362 2.07956 A14 2.10949 -0.00160 -0.00509 -0.00230 -0.00744 2.10205 A15 2.10776 -0.00149 -0.00519 -0.00094 -0.00618 2.10158 A16 2.11332 0.00103 0.00098 -0.00235 -0.00154 2.11178 A17 2.08470 -0.00011 0.00072 0.00325 0.00406 2.08876 A18 2.08517 -0.00092 -0.00170 -0.00090 -0.00252 2.08265 A19 2.11333 0.00136 0.00195 0.00192 0.00366 2.11699 A20 2.08691 -0.00056 -0.00050 -0.00060 -0.00099 2.08592 A21 2.08295 -0.00080 -0.00144 -0.00132 -0.00267 2.08028 A22 2.05665 -0.00059 0.00235 -0.00585 -0.00349 2.05316 A23 2.11491 -0.00019 -0.00243 0.00000 -0.00244 2.11247 A24 2.11162 0.00078 0.00008 0.00585 0.00593 2.11755 A25 2.11990 0.00199 0.00130 0.00828 0.00955 2.12945 A26 1.87836 -0.00481 -0.01261 0.00819 -0.00396 1.87440 A27 2.28492 0.00281 0.01131 -0.01649 -0.00563 2.27929 A28 1.92590 -0.00698 0.00002 -0.01838 -0.01802 1.90788 A29 2.18212 0.00410 0.00074 0.01442 0.01488 2.19700 A30 2.17511 0.00288 -0.00078 0.00378 0.00274 2.17784 A31 1.90338 0.00156 0.00026 0.01385 0.01383 1.91721 A32 2.20175 0.00304 0.00434 0.01182 0.01632 2.21807 A33 2.17803 -0.00461 -0.00459 -0.02575 -0.03027 2.14775 A34 1.92725 -0.00276 -0.00757 -0.00792 -0.01545 1.91180 A35 1.87314 0.00300 0.00969 0.04086 0.05064 1.92378 A36 1.86435 0.00354 0.01445 0.03361 0.04824 1.91259 A37 1.88180 -0.00103 -0.00498 -0.02912 -0.03442 1.84738 A38 1.99422 0.00180 0.00600 0.01269 0.01749 2.01171 A39 1.91981 -0.00447 -0.01724 -0.04774 -0.06578 1.85402 A40 2.14923 0.00176 0.00767 0.01767 0.02292 2.17215 A41 2.00203 0.00013 0.00094 0.05186 0.05017 2.05221 A42 2.01326 -0.00050 -0.00281 -0.00632 -0.01460 1.99865 A43 2.00289 0.00061 0.00025 -0.00028 0.00109 2.00399 A44 1.82000 0.00138 0.00421 0.02838 0.03286 1.85285 A45 2.01167 -0.00435 -0.01266 0.00365 -0.01066 2.00102 A46 1.87502 -0.00244 -0.00769 -0.03157 -0.04001 1.83501 A47 1.92975 0.00292 0.00934 -0.02382 -0.01478 1.91497 A48 1.80400 0.00196 0.00694 0.02756 0.03519 1.83918 A49 2.14594 0.00772 0.02512 0.02300 0.04758 2.19352 A50 1.97952 -0.00623 -0.01993 -0.03451 -0.05531 1.92421 A51 2.15757 -0.00153 -0.00530 0.01060 0.00496 2.16252 A52 2.05820 0.00223 0.00364 0.01392 0.01816 2.07636 A53 2.06764 0.00195 0.00319 -0.00006 0.00161 2.06925 A54 2.15715 -0.00420 -0.00690 -0.01430 -0.02061 2.13654 A55 1.93265 0.00072 0.00404 -0.00162 0.00244 1.93509 A56 1.92502 -0.00394 -0.01311 -0.01452 -0.02754 1.89748 A57 1.92828 0.00191 0.00784 0.00380 0.01170 1.93998 A58 1.88468 0.00211 0.00549 0.01616 0.02170 1.90638 A59 1.90427 -0.00220 -0.00793 -0.01510 -0.02302 1.88125 A60 1.88778 0.00143 0.00355 0.01178 0.01544 1.90323 A61 1.92604 0.00324 0.01048 -0.00097 0.01015 1.93619 A62 1.92803 -0.00049 -0.00235 -0.00906 -0.01139 1.91664 A63 1.91693 0.00080 0.00487 0.02991 0.03371 1.95064 A64 1.89758 -0.00383 -0.01354 -0.02553 -0.03920 1.85838 A65 1.91641 -0.00007 0.00044 0.00808 0.00721 1.92362 A66 1.87815 0.00023 -0.00025 -0.00294 -0.00306 1.87509 A67 2.01611 -0.00482 -0.01553 -0.03135 -0.04600 1.97011 A68 2.16103 -0.00011 -0.00118 0.01427 0.01241 2.17345 A69 2.10514 0.00495 0.01680 0.01826 0.03442 2.13956 A70 2.10023 -0.00105 -0.00230 -0.00493 -0.00757 2.09266 A71 2.10365 -0.00229 -0.00430 -0.01040 -0.01503 2.08862 A72 2.07911 0.00333 0.00654 0.01459 0.02097 2.10008 A73 2.07801 -0.00623 -0.01370 -0.02143 -0.03502 2.04299 A74 2.12038 0.00246 0.00629 0.00443 0.01058 2.13096 A75 2.08479 0.00377 0.00741 0.01695 0.02420 2.10899 A76 2.11569 0.00392 0.00923 0.00973 0.01901 2.13470 A77 2.24093 0.00044 -0.00039 -0.00717 -0.00767 2.23326 A78 1.92655 -0.00436 -0.00884 -0.00258 -0.01137 1.91518 A79 2.10937 0.00279 0.00576 0.00754 0.01327 2.12264 A80 1.92778 -0.00430 -0.00842 -0.00283 -0.01116 1.91662 A81 2.24602 0.00151 0.00267 -0.00472 -0.00212 2.24390 A82 2.06108 -0.00457 -0.01046 -0.01423 -0.02472 2.03636 A83 2.10191 0.00264 0.00506 0.01138 0.01641 2.11832 A84 2.12018 0.00193 0.00540 0.00281 0.00817 2.12836 A85 2.12296 0.00076 0.00263 0.00375 0.00640 2.12936 A86 2.08884 -0.00115 -0.00343 -0.00628 -0.00978 2.07905 A87 2.07138 0.00039 0.00079 0.00249 0.00321 2.07459 A88 1.84435 0.00189 0.00277 0.00357 0.00631 1.85066 A89 1.88126 0.00484 0.01134 -0.00141 0.00982 1.89108 A90 1.91267 -0.00119 -0.00223 -0.00033 -0.00254 1.91013 A91 1.91138 -0.00103 -0.00163 0.00134 -0.00030 1.91108 A92 1.91211 -0.00114 -0.00213 0.00036 -0.00177 1.91034 A93 1.91134 -0.00108 -0.00188 0.00104 -0.00084 1.91051 A94 1.93430 -0.00027 -0.00303 -0.00099 -0.00404 1.93026 A95 1.84483 0.00193 0.00315 0.00326 0.00640 1.85123 D1 -2.67556 0.00000 -0.00100 -0.02913 -0.03003 -2.70559 D2 0.47030 0.00080 0.00289 -0.00462 -0.00215 0.46815 D3 -0.51065 -0.00258 -0.00952 -0.07466 -0.08494 -0.59559 D4 2.63521 -0.00177 -0.00563 -0.05015 -0.05706 2.57815 D5 1.53607 0.00057 0.00215 -0.04474 -0.04329 1.49278 D6 -1.60126 0.00137 0.00604 -0.02023 -0.01541 -1.61667 D7 -0.71087 -0.00095 -0.00160 0.04869 0.04621 -0.66466 D8 -2.75713 0.00081 0.00492 0.06889 0.07321 -2.68392 D9 1.56140 -0.00034 -0.00011 0.01653 0.01508 1.57649 D10 -2.88676 -0.00128 -0.00359 0.06439 0.06138 -2.82538 D11 1.35017 0.00048 0.00293 0.08459 0.08838 1.43855 D12 -0.61448 -0.00067 -0.00210 0.03223 0.03025 -0.58423 D13 1.33850 0.00289 0.01273 0.11280 0.12388 1.46238 D14 -0.70776 0.00465 0.01925 0.13299 0.15088 -0.55688 D15 -2.67241 0.00350 0.01422 0.08063 0.09276 -2.57966 D16 0.00321 0.00080 0.00364 0.02397 0.02763 0.03084 D17 -3.13668 0.00101 0.00474 0.02963 0.03460 -3.10208 D18 3.14103 0.00007 0.00020 0.00232 0.00259 -3.13956 D19 0.00114 0.00027 0.00130 0.00798 0.00956 0.01070 D20 3.13653 -0.00081 -0.00406 -0.02372 -0.02753 3.10900 D21 -0.01299 -0.00096 -0.00393 -0.03417 -0.03811 -0.05111 D22 -0.00172 -0.00018 -0.00102 -0.00458 -0.00591 -0.00763 D23 3.13194 -0.00032 -0.00089 -0.01503 -0.01649 3.11544 D24 3.13929 0.00017 0.00087 0.00504 0.00603 -3.13786 D25 -0.00120 0.00020 0.00096 0.00618 0.00723 0.00603 D26 -0.00419 -0.00005 -0.00034 -0.00122 -0.00158 -0.00576 D27 3.13850 -0.00001 -0.00026 -0.00008 -0.00037 3.13813 D28 -3.13840 -0.00009 -0.00052 -0.00262 -0.00310 -3.14149 D29 -0.00017 -0.00025 -0.00115 -0.00858 -0.00974 -0.00991 D30 0.00463 0.00007 0.00040 0.00213 0.00252 0.00715 D31 -3.14033 -0.00009 -0.00023 -0.00384 -0.00412 3.13873 D32 0.00156 0.00003 0.00018 0.00038 0.00059 0.00215 D33 -3.13879 0.00000 0.00001 -0.00021 -0.00018 -3.13897 D34 -3.14112 -0.00001 0.00009 -0.00075 -0.00061 3.14145 D35 0.00171 -0.00003 -0.00007 -0.00134 -0.00139 0.00032 D36 0.00078 0.00000 0.00000 -0.00035 -0.00036 0.00043 D37 -3.13985 -0.00001 -0.00008 -0.00009 -0.00017 -3.14002 D38 3.14114 0.00002 0.00016 0.00024 0.00042 3.14156 D39 0.00050 0.00002 0.00009 0.00050 0.00060 0.00111 D40 -0.00046 0.00003 0.00006 0.00116 0.00121 0.00075 D41 -3.14145 0.00002 0.00003 0.00117 0.00120 -3.14025 D42 3.14017 0.00003 0.00014 0.00090 0.00103 3.14120 D43 -0.00081 0.00003 0.00011 0.00090 0.00102 0.00020 D44 -0.00222 -0.00007 -0.00028 -0.00205 -0.00234 -0.00456 D45 -3.13957 0.00015 0.00056 0.00540 0.00599 -3.13358 D46 3.13877 -0.00007 -0.00025 -0.00206 -0.00233 3.13643 D47 0.00142 0.00016 0.00059 0.00539 0.00600 0.00742 D48 -0.00092 0.00017 0.00054 0.00598 0.00638 0.00546 D49 -3.13150 0.00076 0.00258 0.02413 0.02684 -3.10465 D50 3.13688 -0.00002 -0.00019 -0.00068 -0.00100 3.13587 D51 0.00630 0.00057 0.00184 0.01747 0.01946 0.02576 D52 0.00168 0.00001 0.00031 -0.00086 -0.00027 0.00141 D53 -3.13212 0.00011 0.00013 0.00921 0.00955 -3.12256 D54 3.13231 -0.00057 -0.00170 -0.01884 -0.02036 3.11195 D55 -0.00148 -0.00047 -0.00188 -0.00877 -0.01054 -0.01202 D56 -0.18850 0.00144 0.00532 0.03163 0.03689 -0.15160 D57 1.85826 0.00046 0.00092 0.01616 0.01600 1.87426 D58 -2.36653 -0.00141 -0.00693 -0.00140 -0.00801 -2.37453 D59 2.94396 0.00131 0.00550 0.01981 0.02524 2.96921 D60 -1.29247 0.00032 0.00110 0.00434 0.00435 -1.28811 D61 0.76594 -0.00155 -0.00675 -0.01323 -0.01966 0.74628 D62 -0.10983 0.00022 -0.00016 0.01092 0.01141 -0.09843 D63 -2.72243 -0.00244 -0.01084 -0.11795 -0.13090 -2.85333 D64 -2.15123 -0.00127 -0.00471 -0.01685 -0.02097 -2.17220 D65 1.51935 -0.00393 -0.01539 -0.14572 -0.16328 1.35608 D66 1.99207 0.00403 0.01717 0.05756 0.07556 2.06763 D67 -0.62052 0.00137 0.00649 -0.07131 -0.06675 -0.68728 D68 1.16515 -0.00205 -0.00652 -0.07518 -0.07988 1.08527 D69 -1.95481 -0.00117 -0.00300 -0.03521 -0.03690 -1.99171 D70 -0.97145 -0.00227 -0.01106 -0.09768 -0.10892 -1.08037 D71 2.19178 -0.00139 -0.00753 -0.05770 -0.06594 2.12584 D72 -3.09050 0.00115 0.00425 -0.03285 -0.02947 -3.11997 D73 0.07273 0.00203 0.00777 0.00712 0.01351 0.08624 D74 0.56953 -0.00118 -0.00276 -0.05311 -0.05556 0.51398 D75 2.58422 -0.00074 -0.00250 -0.03894 -0.04072 2.54349 D76 -1.74215 0.00170 0.00620 -0.03506 -0.02742 -1.76957 D77 -3.10413 0.00168 0.00907 0.09248 0.10033 -3.00380 D78 -1.08945 0.00212 0.00934 0.10665 0.11516 -0.97428 D79 0.86737 0.00456 0.01803 0.11054 0.12846 0.99584 D80 2.55735 0.00204 0.00882 0.06455 0.07557 2.63292 D81 -0.53861 0.00150 0.00586 0.03467 0.04202 -0.49659 D82 -0.09767 -0.00111 -0.00427 -0.05975 -0.06220 -0.15987 D83 3.08955 -0.00165 -0.00723 -0.08963 -0.09575 2.99380 D84 0.05664 -0.00038 -0.00084 -0.01050 -0.01079 0.04585 D85 -3.10359 -0.00243 -0.00956 -0.06310 -0.07200 3.10759 D86 2.36382 -0.00072 -0.00314 -0.03076 -0.03284 2.33098 D87 -0.79641 -0.00277 -0.01186 -0.08336 -0.09406 -0.89046 D88 -1.91737 -0.00124 -0.00440 -0.06310 -0.06743 -1.98480 D89 1.20559 -0.00329 -0.01312 -0.11570 -0.12865 1.07694 D90 3.11182 0.00146 0.00566 0.04847 0.05306 -3.11831 D91 -0.05077 0.00035 0.00164 0.02591 0.02619 -0.02458 D92 -0.04855 -0.00049 -0.00294 -0.00439 -0.00631 -0.05487 D93 3.07205 -0.00160 -0.00696 -0.02695 -0.03318 3.03887 D94 1.00391 -0.00102 -0.00293 -0.01732 -0.02019 0.98372 D95 3.08907 -0.00046 -0.00192 -0.00757 -0.00942 3.07965 D96 -1.10789 0.00001 -0.00083 0.00022 -0.00061 -1.10850 D97 -2.11553 0.00007 0.00120 0.00628 0.00744 -2.10808 D98 -0.03037 0.00063 0.00220 0.01603 0.01822 -0.01215 D99 2.05586 0.00110 0.00330 0.02382 0.02703 2.08289 D100 0.81470 0.00298 0.01122 0.02514 0.03575 0.85044 D101 2.91362 -0.00002 -0.00037 -0.01322 -0.01365 2.89997 D102 -1.30051 0.00045 0.00091 -0.00382 -0.00352 -1.30403 D103 -2.34916 0.00188 0.00708 0.00159 0.00841 -2.34075 D104 -0.25024 -0.00111 -0.00451 -0.03677 -0.04099 -0.29122 D105 1.81882 -0.00064 -0.00324 -0.02737 -0.03086 1.78796 D106 -0.73416 -0.00076 -0.00457 -0.00061 -0.00495 -0.73911 D107 2.36339 -0.00037 -0.00220 0.02818 0.02729 2.39068 D108 -2.85128 0.00029 0.00040 0.02752 0.02739 -2.82389 D109 0.24627 0.00067 0.00277 0.05631 0.05963 0.30590 D110 1.38136 0.00228 0.00843 0.04133 0.04945 1.43081 D111 -1.80428 0.00267 0.01079 0.07012 0.08169 -1.72259 D112 -3.13916 0.00101 0.00381 0.03780 0.04186 -3.09730 D113 -0.00123 0.00042 0.00143 0.02022 0.02198 0.02075 D114 -0.01890 0.00008 0.00023 -0.00192 -0.00186 -0.02076 D115 3.11903 -0.00051 -0.00216 -0.01950 -0.02174 3.09729 D116 3.13278 -0.00118 -0.00456 -0.04483 -0.04949 3.08330 D117 -0.01207 -0.00166 -0.00659 -0.06015 -0.06683 -0.07890 D118 0.01257 -0.00026 -0.00099 -0.00510 -0.00597 0.00660 D119 -3.13229 -0.00074 -0.00302 -0.02042 -0.02330 3.12759 D120 0.01206 0.00010 0.00041 0.00556 0.00606 0.01812 D121 -3.13531 -0.00003 0.00005 0.00029 0.00037 -3.13493 D122 -3.12594 0.00068 0.00275 0.02280 0.02570 -3.10025 D123 0.00987 0.00055 0.00238 0.01753 0.02001 0.02988 D124 0.00179 -0.00009 -0.00024 -0.00224 -0.00247 -0.00068 D125 3.13841 -0.00007 -0.00013 -0.00266 -0.00283 3.13558 D126 -3.13497 0.00001 0.00006 0.00219 0.00230 -3.13267 D127 0.00165 0.00003 0.00016 0.00177 0.00194 0.00359 D128 -3.13523 0.00008 0.00018 0.00282 0.00295 -3.13228 D129 0.00110 -0.00002 -0.00011 -0.00195 -0.00207 -0.00098 D130 -0.00835 -0.00015 -0.00063 -0.00485 -0.00553 -0.01388 D131 3.13651 0.00030 0.00122 0.00827 0.00946 -3.13722 D132 3.13921 -0.00016 -0.00072 -0.00437 -0.00508 3.13413 D133 0.00089 0.00029 0.00113 0.00876 0.00991 0.01080 D134 -0.00364 -0.00003 -0.00014 -0.00078 -0.00094 -0.00458 D135 3.13248 0.00000 -0.00002 -0.00119 -0.00128 3.13120 D136 0.00110 0.00033 0.00127 0.00860 0.00976 0.01086 D137 -3.13726 0.00080 0.00329 0.02379 0.02708 -3.11018 D138 3.13939 -0.00012 -0.00060 -0.00466 -0.00531 3.13408 D139 0.00103 0.00035 0.00142 0.01053 0.01201 0.01304 D140 0.00424 0.00004 0.00012 -0.00042 -0.00029 0.00395 D141 2.08402 0.00084 0.00293 -0.00101 0.00191 2.08592 D142 -2.07390 -0.00091 -0.00330 -0.00160 -0.00488 -2.07878 D143 -0.00329 -0.00001 -0.00001 0.00144 0.00145 -0.00184 D144 -2.08343 -0.00077 -0.00276 0.00247 -0.00025 -2.08368 D145 2.07487 0.00097 0.00358 0.00281 0.00638 2.08125 Item Value Threshold Converged? Maximum Force 0.059406 0.000450 NO RMS Force 0.008354 0.000300 NO Maximum Displacement 0.717601 0.001800 NO RMS Displacement 0.144917 0.001200 NO Predicted change in Energy=-2.029413D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046769 0.030202 -0.042384 2 6 0 0.008089 0.040179 1.450598 3 6 0 1.106102 0.000341 2.371036 4 6 0 2.506005 -0.030341 2.237583 5 6 0 3.295150 -0.070944 3.382592 6 6 0 2.711588 -0.084234 4.667176 7 6 0 1.329702 -0.057780 4.833985 8 6 0 0.536834 -0.018364 3.680482 9 7 0 -0.827395 0.022120 3.535441 10 6 0 -1.141069 0.058198 2.199478 11 6 0 -2.556800 0.131643 1.689411 12 7 0 -2.545009 0.397608 0.214183 13 6 0 -1.321994 0.678659 -0.578768 14 1 0 -1.506573 0.223127 -1.562535 15 6 0 -1.210860 2.190175 -0.843455 16 8 0 -0.199709 2.867675 -0.703564 17 7 0 -2.381737 2.666972 -1.358916 18 6 0 -2.475776 4.078500 -1.709040 19 1 0 -1.693966 4.356170 -2.417953 20 1 0 -3.449995 4.262698 -2.159270 21 1 0 -2.365756 4.711656 -0.826184 22 6 0 -3.479165 1.723296 -1.596143 23 6 0 -3.718352 0.840500 -0.365403 24 8 0 -4.836224 0.579860 0.049381 25 1 0 -4.401208 2.267494 -1.768202 26 1 0 -3.294867 1.097258 -2.483632 27 1 0 -3.055083 -0.835448 1.814948 28 6 0 -3.353872 1.136363 2.528896 29 6 0 -2.970548 2.493648 2.552316 30 6 0 -3.696899 3.337864 3.370375 31 6 0 -4.750959 2.883724 4.161877 32 6 0 -5.130342 1.553533 4.170806 33 6 0 -4.411292 0.686345 3.329196 34 1 0 -4.697932 -0.357797 3.286122 35 1 0 -5.951415 1.206231 4.783487 36 8 0 -5.284286 3.931819 4.873815 37 6 0 -4.519344 5.087972 4.509320 38 8 0 -3.524105 4.689084 3.558028 39 1 0 -5.178406 5.831929 4.056061 40 1 0 -4.031158 5.496997 5.397133 41 1 0 -2.131719 2.864860 1.976069 42 1 0 -1.496081 0.050747 4.280103 43 1 0 0.885535 -0.066886 5.823641 44 1 0 3.349016 -0.114545 5.542665 45 1 0 4.374648 -0.092328 3.289750 46 1 0 2.964418 -0.020308 1.255218 47 1 0 0.794879 0.555710 -0.490686 48 1 0 -0.025581 -0.996352 -0.429798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494022 0.000000 3 C 2.674808 1.433327 0.000000 4 C 3.423240 2.619905 1.406584 0.000000 5 C 4.786346 3.814409 2.412521 1.391202 0.000000 6 C 5.459083 4.203661 2.803034 2.438871 1.410985 7 C 5.067681 3.633671 2.473761 2.850569 2.443297 8 C 3.768644 2.292462 1.427958 2.441256 2.774853 9 N 3.662004 2.246092 2.257149 3.577532 4.126427 10 C 2.494839 1.371755 2.254452 3.648347 4.593089 11 C 3.051174 2.577607 3.728097 5.094971 6.095344 12 N 2.538113 2.859158 4.259160 5.458024 6.660766 13 C 1.527875 2.509005 3.880349 4.805007 6.129624 14 H 2.116389 3.377371 4.727439 5.532262 6.899079 15 C 2.581145 3.372091 4.527321 5.313998 6.578469 16 O 2.917499 3.560663 4.402261 4.936571 6.127494 17 N 3.760038 4.528209 5.760944 6.640807 7.887022 18 C 5.006649 5.697449 6.790305 7.568127 8.743351 19 H 5.202940 6.040733 7.053229 7.652140 8.839509 20 H 5.828994 6.543635 7.710342 8.557829 9.746264 21 H 5.282808 5.713281 6.668771 7.457028 8.522495 22 C 4.130626 4.927114 6.303313 7.320858 8.596420 23 C 3.773784 4.221935 5.609752 6.802685 8.004211 24 O 4.821765 5.071689 6.406025 7.685629 8.812098 25 H 5.190863 5.896058 7.252843 8.308788 9.551591 26 H 4.201005 5.244531 6.643761 7.563827 8.899753 27 H 3.639915 3.206633 4.280565 5.634937 6.585395 28 C 4.332666 3.696908 4.605087 5.981991 6.811451 29 C 4.620553 4.013174 4.782103 6.038394 6.820957 30 C 5.992578 5.318572 5.933511 7.148709 7.778744 31 C 6.924435 6.171331 6.769503 8.053459 8.606812 32 C 6.776003 6.007766 6.674190 8.034911 8.616793 33 C 5.554019 4.845368 5.641835 7.039478 7.743744 34 H 5.732609 5.066969 5.886634 7.287206 7.998809 35 H 7.716017 6.927014 7.555305 8.918447 9.438890 36 O 8.174546 7.407598 7.909328 9.128913 9.583974 37 C 8.142664 7.438659 7.880475 8.984066 9.431344 38 O 6.838129 6.207252 6.695676 7.770378 8.318105 39 H 8.763046 8.199545 8.737377 9.834797 10.348846 40 H 8.680412 7.852867 8.109373 9.125169 9.419932 41 H 4.056656 3.582419 4.341078 5.473488 6.328362 42 H 4.559037 3.204487 3.227759 4.493901 4.876087 43 H 5.940444 4.461489 3.460297 3.935361 3.430012 44 H 6.537972 5.284955 3.886270 3.411938 2.161185 45 H 5.537785 4.739924 3.396471 2.145396 1.083694 46 H 3.279264 2.963396 2.167675 1.084106 2.153525 47 H 1.088809 2.157172 2.931680 3.273356 4.652562 48 H 1.097430 2.147422 3.181002 3.802240 5.139839 6 7 8 9 10 6 C 0.000000 7 C 1.392169 0.000000 8 C 2.389029 1.400272 0.000000 9 N 3.717060 2.519061 1.372515 0.000000 10 C 4.577421 3.613694 2.239328 1.372767 0.000000 11 C 6.055543 5.002912 3.682043 2.531929 1.506605 12 N 6.906021 6.046762 4.656825 3.757917 2.455126 13 C 6.661210 6.072210 4.699180 4.195520 2.852431 14 H 7.529718 7.002773 5.632322 5.146945 3.783323 15 C 7.136217 6.613704 5.328986 4.901249 3.716133 16 O 6.784856 6.446846 5.300148 5.143960 4.148128 17 N 8.356128 7.716934 6.412848 5.776326 4.583353 18 C 9.213753 8.625639 7.409930 6.831980 5.763748 19 H 9.451198 9.011999 7.829682 7.414703 6.332371 20 H 10.171593 9.508819 8.265894 7.569033 6.481331 21 H 8.885775 8.272935 7.148997 6.586507 5.684116 22 C 8.990092 8.224596 6.855975 6.021547 4.758780 23 C 8.217428 7.302286 5.934091 4.923815 3.719274 24 O 8.873247 7.830559 6.512489 5.341759 4.306880 25 H 9.876061 9.046497 7.700491 6.778088 5.590347 26 H 9.413155 8.733171 7.343218 6.593450 5.258328 27 H 6.477193 5.380120 4.129130 2.942467 2.147071 28 C 6.546136 5.354930 4.218665 2.939006 2.483436 29 C 6.588230 5.496175 4.459225 3.415858 3.066416 30 C 7.379780 6.240133 5.411555 4.388104 4.319661 31 C 8.046969 6.788123 6.051001 4.896484 4.986574 32 C 8.026489 6.690912 5.901539 4.611320 4.694301 33 C 7.288306 5.981398 5.010386 3.650760 3.516417 34 H 7.542091 6.230430 5.260562 3.897122 3.742342 35 H 8.759364 7.390192 6.694299 5.405120 5.579831 36 O 8.950161 7.724203 7.135365 6.077900 6.270826 37 C 8.891738 7.797147 7.233712 6.343641 6.484346 38 O 7.930866 6.907982 6.218222 5.390112 5.382344 39 H 9.880609 8.811884 8.187243 7.277102 7.285805 40 H 8.783371 7.740252 7.364282 6.610921 6.939607 41 H 6.276690 5.356393 4.282427 3.494864 2.984737 42 H 4.227590 2.881598 2.120629 1.001240 2.110708 43 H 2.161523 1.084798 2.171884 2.859705 4.154194 44 H 1.083381 2.140813 3.374218 4.635735 5.600679 45 H 2.159430 3.414316 3.858362 5.209099 5.624454 46 H 3.421911 3.934625 3.431482 4.424823 4.213409 47 H 5.539571 5.386513 4.218387 4.373349 3.351476 48 H 5.856894 5.515897 4.262297 4.171728 3.044583 11 12 13 14 15 11 C 0.000000 12 N 1.499058 0.000000 13 C 2.639813 1.484429 0.000000 14 H 3.418552 2.065314 1.099716 0.000000 15 C 3.530514 2.472216 1.538535 2.115136 0.000000 16 O 4.332214 3.527594 2.463104 3.072353 1.225153 17 N 3.968733 2.766101 2.384339 2.603795 1.365279 18 C 5.209003 4.153619 3.763993 3.978029 2.432081 19 H 5.954960 4.829351 4.128565 4.224795 2.721023 20 H 5.716272 4.625063 4.457769 4.522291 3.322716 21 H 5.228886 4.441341 4.173215 4.628963 2.773437 22 C 3.765499 2.430510 2.603786 2.478458 2.435102 23 C 2.464537 1.381596 2.411276 2.589641 2.887503 24 O 2.843654 2.304352 3.571295 3.716464 4.066145 25 H 4.463047 3.297242 3.663428 3.549739 3.322567 26 H 4.346429 2.886175 2.774160 2.193290 2.868403 27 H 1.095130 2.083998 3.320542 3.863399 4.429748 28 C 1.532814 2.560842 3.741069 4.581082 4.132284 29 C 2.548502 3.168806 3.976884 4.922447 3.836647 30 C 3.795433 4.464695 5.320458 6.231589 5.025330 31 C 4.301322 5.160550 6.252506 7.097444 6.169819 32 C 3.847364 4.865693 6.150397 6.911793 6.396129 33 C 2.536873 3.642757 4.981567 5.707976 5.469487 34 H 2.715416 3.826555 5.235321 5.833671 5.975387 35 H 4.717145 5.756389 7.103778 7.809937 7.423173 36 O 5.658705 6.458053 7.484215 8.333793 7.232793 37 C 6.030644 6.659258 7.453438 8.343316 6.927878 38 O 5.019729 5.527811 6.168134 7.087691 5.564953 39 H 6.705752 7.157279 7.931566 8.746978 7.280731 40 H 6.686401 7.421279 8.140476 9.089786 7.604873 41 H 2.780889 3.059802 3.458659 4.459964 3.041858 42 H 2.800599 4.213344 4.902368 5.845190 5.559618 43 H 5.383395 6.591692 6.813213 7.769291 7.344343 44 H 7.055979 7.962069 7.740766 8.612469 8.178431 45 H 7.117319 7.588201 6.929039 7.631051 7.313762 46 H 5.540349 5.622472 4.714381 5.290439 5.169489 47 H 4.020747 3.417117 2.122268 2.560498 2.611305 48 H 3.488624 2.950484 2.123333 2.227905 3.424903 16 17 18 19 20 16 O 0.000000 17 N 2.287140 0.000000 18 C 2.767230 1.457341 0.000000 19 H 2.718005 2.109023 1.091276 0.000000 20 H 3.824857 2.080405 1.088916 1.777440 0.000000 21 H 2.847291 2.113006 1.091983 1.763916 1.776022 22 C 3.586241 1.466679 2.562521 3.285472 2.601254 23 C 4.074879 2.471763 3.719409 4.546541 3.873166 24 O 5.224776 3.516226 4.572115 5.497457 4.512546 25 H 4.375644 2.098895 2.643961 3.480502 2.244678 26 H 3.985351 2.136070 3.187272 3.631488 3.185794 27 H 5.311231 4.774280 6.074617 6.835421 6.476222 28 C 4.836835 4.289859 5.233289 6.131374 5.635788 29 C 4.291642 3.959101 4.573370 5.459141 5.055537 30 C 5.389656 4.954386 5.276376 6.209140 5.611885 31 C 6.662330 6.011602 6.408714 7.403206 6.599316 32 C 7.056740 6.274743 6.927826 7.941989 7.087524 33 C 6.225654 5.479085 6.374696 7.340380 6.621000 34 H 6.823142 6.007526 7.040622 7.986349 7.249732 35 H 8.120976 7.252964 7.904613 8.939168 7.987551 36 O 7.621842 6.990820 7.158437 8.138817 7.275877 37 C 7.124825 6.698269 6.622931 7.517008 6.804019 38 O 5.703534 5.437857 5.404981 6.258801 5.733654 39 H 7.498550 6.867335 6.604174 7.498802 6.639294 40 H 7.668888 7.508251 7.411414 8.236475 7.678572 41 H 3.303499 3.350193 3.895039 4.660800 4.559916 42 H 5.869633 6.279136 7.283710 7.964909 7.938755 43 H 7.238357 8.350939 9.231681 9.702635 10.063250 44 H 7.778333 9.392028 10.202796 10.430263 11.167211 45 H 6.755214 8.652894 9.450504 9.444315 10.482515 46 H 4.710517 6.529666 7.428510 7.371993 8.434901 47 H 2.525807 3.911794 4.958994 4.934795 5.877490 48 H 3.877624 4.453613 5.778758 5.948593 6.509631 21 22 23 24 25 21 H 0.000000 22 C 3.280672 0.000000 23 C 4.126462 1.533383 0.000000 24 O 4.893012 2.420084 1.220498 0.000000 25 H 3.317287 1.084398 2.114344 2.518126 0.000000 26 H 4.083412 1.101602 2.175353 3.009923 1.762181 27 H 6.182323 4.285156 2.828896 2.879719 4.927400 28 C 5.001565 4.168469 2.932123 2.941948 4.565241 29 C 4.086514 4.249923 3.435869 3.661696 4.556843 30 C 4.611980 5.226905 4.493698 4.464711 5.295915 31 C 5.823340 6.009896 5.073195 4.714625 5.972262 32 C 6.525840 6.001075 4.804094 4.245078 6.026043 33 C 6.136329 5.118895 3.762178 3.308941 5.337003 34 H 6.931773 5.445444 3.965996 3.372657 5.703192 35 H 7.524186 6.861418 5.624180 4.903851 6.815722 36 O 6.451042 7.070812 6.281544 5.891651 6.904071 37 C 5.766035 7.048382 6.515024 6.349374 6.883048 38 O 4.534710 5.946713 5.499331 5.560394 5.916260 39 H 5.744765 7.191362 6.826087 6.614741 6.872501 40 H 6.489993 7.965640 7.415365 7.309229 7.868206 41 H 3.364231 3.984906 3.478208 4.030843 4.418936 42 H 6.968112 6.423419 5.209887 5.416228 7.066522 43 H 8.810536 8.792528 7.766813 8.154685 9.541230 44 H 9.824107 10.048099 9.260943 9.882131 10.917365 45 H 9.244038 9.426071 8.928995 9.787338 10.400350 46 H 7.425259 7.258800 6.930138 7.916076 8.284175 47 H 5.232023 4.566480 4.523942 5.656993 5.617968 48 H 6.181821 4.547977 4.124892 5.084913 5.620510 26 27 28 29 30 26 H 0.000000 27 H 4.719178 0.000000 28 C 5.013028 2.118262 0.000000 29 C 5.236016 3.410826 1.410570 0.000000 30 C 6.281030 4.499756 2.381671 1.381849 0.000000 31 C 7.033809 4.713418 2.769793 2.431607 1.394188 32 C 6.917999 3.945123 2.454740 2.857978 2.424723 33 C 5.933315 2.539311 1.400405 2.438366 2.746380 34 H 6.113579 2.256425 2.147652 3.413659 3.829762 35 H 7.738227 4.622707 3.440247 3.939688 3.409339 36 O 8.131700 6.087104 4.127919 3.579256 2.265593 37 C 8.144110 6.670128 4.571173 3.599882 2.244213 38 O 7.032455 5.811950 3.702690 2.477463 1.375088 39 H 8.290501 7.347448 5.263981 4.275512 2.980837 40 H 9.055733 7.340615 5.263139 4.270595 2.980157 41 H 4.936220 3.817177 2.187916 1.083278 2.148862 42 H 7.076647 3.048413 2.774289 3.335725 4.059106 43 H 9.372395 5.673516 5.502338 5.668093 6.213658 44 H 10.489571 7.445002 7.454950 7.462020 8.141430 45 H 9.673082 7.611056 7.862480 7.821955 8.770552 46 H 7.376083 6.100176 6.548353 6.574668 7.753989 47 H 4.581608 4.698241 5.164026 5.214777 6.544023 48 H 4.392001 3.773945 4.937597 5.453984 6.834129 31 32 33 34 35 31 C 0.000000 32 C 1.383264 0.000000 33 C 2.374280 1.406185 0.000000 34 H 3.358158 2.150077 1.083629 0.000000 35 H 2.154409 1.081739 2.181107 2.501901 0.000000 36 O 1.374698 2.484786 3.698792 4.611441 2.807499 37 C 2.243451 3.602800 4.558365 5.584310 4.146555 38 O 2.264758 3.575916 4.106261 5.188720 4.418581 39 H 2.980909 4.280204 5.252983 6.255907 4.745922 40 H 2.978786 4.273522 5.250070 6.259359 4.740741 41 H 3.411529 3.940582 3.431229 4.322871 5.022223 42 H 4.316708 3.934230 3.131560 3.377390 4.630178 43 H 6.575532 6.445805 5.903049 6.139930 7.031830 44 H 8.746759 8.750086 8.109454 8.360893 9.424374 45 H 9.638163 9.686586 8.820466 9.076464 10.514042 46 H 8.741231 8.746586 7.694273 7.934109 9.666704 47 H 7.604098 7.604827 6.458542 6.728279 8.587931 48 H 7.646416 7.329807 6.016309 6.003889 8.194220 36 37 38 39 40 36 O 0.000000 37 C 1.433417 0.000000 38 O 2.324432 1.433377 0.000000 39 H 2.071316 1.092373 2.071435 0.000000 40 H 2.072191 1.092629 2.071747 1.796339 0.000000 41 H 4.412936 4.130416 2.787315 4.734148 4.715898 42 H 5.455796 5.879311 5.113555 6.857971 6.110320 43 H 7.413400 7.583714 6.870020 8.642438 7.437243 44 H 9.557946 9.489208 8.617043 10.501784 9.272408 45 H 10.582912 10.364649 9.237108 11.266982 10.312090 46 H 9.836395 9.627585 8.341597 10.411483 9.825182 47 H 8.782495 8.589670 7.220144 9.175593 9.075977 48 H 8.948137 9.033704 7.776028 9.659190 9.600071 41 42 43 44 45 41 H 0.000000 42 H 3.692132 0.000000 43 H 5.701120 2.840500 0.000000 44 H 7.185814 5.009625 2.479911 0.000000 45 H 7.266604 5.955394 4.312211 2.475488 0.000000 46 H 5.900376 5.389901 5.019404 4.305694 2.476541 47 H 4.470127 5.316381 6.345595 6.585908 5.246561 48 H 5.013281 5.044002 6.387452 6.916343 5.832179 46 47 48 46 H 0.000000 47 H 2.843744 0.000000 48 H 3.568198 1.756632 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 2.197308 2.056512 -0.425508 2 6 0 2.319982 0.567541 -0.429861 3 6 0 3.360469 -0.311146 0.017042 4 6 0 4.608987 -0.127658 0.638343 5 6 0 5.387740 -1.241264 0.936451 6 6 0 4.943963 -2.543364 0.622643 7 6 0 3.715120 -2.759323 0.005033 8 6 0 2.933164 -1.637311 -0.295624 9 7 0 1.697119 -1.542003 -0.884612 10 6 0 1.332046 -0.220976 -0.962714 11 6 0 0.015977 0.235381 -1.536786 12 7 0 -0.173345 1.695951 -1.257383 13 6 0 0.740462 2.516947 -0.424046 14 1 0 0.734119 3.514049 -0.887859 15 6 0 0.131126 2.713833 0.974895 16 8 0 0.724149 2.577521 2.038259 17 7 0 -1.153269 3.165108 0.871616 18 6 0 -1.903148 3.444841 2.089513 19 1 0 -1.374632 4.166715 2.714375 20 1 0 -2.875375 3.851642 1.815602 21 1 0 -2.049789 2.537506 2.679146 22 6 0 -1.705724 3.408121 -0.465128 23 6 0 -1.447738 2.212753 -1.390223 24 8 0 -2.297584 1.771980 -2.147254 25 1 0 -2.782314 3.522088 -0.402801 26 1 0 -1.301590 4.330010 -0.912704 27 1 0 0.024704 0.138252 -2.627565 28 6 0 -1.107960 -0.677798 -1.034402 29 6 0 -1.389935 -0.751765 0.345716 30 6 0 -2.378594 -1.633526 0.738852 31 6 0 -3.063179 -2.439028 -0.170143 32 6 0 -2.788445 -2.398493 -1.525243 33 6 0 -1.796953 -1.492393 -1.941516 34 1 0 -1.574040 -1.410190 -2.998779 35 1 0 -3.324878 -3.022390 -2.227491 36 8 0 -3.979851 -3.217725 0.495542 37 6 0 -3.851483 -2.881658 1.883080 38 8 0 -2.835839 -1.878499 2.012345 39 1 0 -4.801374 -2.487217 2.251050 40 1 0 -3.559596 -3.770193 2.448012 41 1 0 -0.846815 -0.164747 1.076417 42 1 0 1.130181 -2.310053 -1.186543 43 1 0 3.377512 -3.762339 -0.233228 44 1 0 5.569255 -3.393689 0.866916 45 1 0 6.349987 -1.109928 1.417309 46 1 0 4.959188 0.868532 0.883803 47 1 0 2.678825 2.508632 0.440074 48 1 0 2.667004 2.492369 -1.316444 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2061511 0.1476385 0.1083989 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2789.0505191144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 473 RedAO= T EigKep= 3.47D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/385260/Gau-25353.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 -0.009071 -0.005734 0.009671 Ang= -1.66 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -1314.92588446 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0092 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 -0.000929095 -0.002585231 0.001310317 2 6 -0.006112260 0.001809809 -0.001944544 3 6 0.003194807 -0.001948015 0.003347269 4 6 -0.000707310 -0.000031238 0.002914107 5 6 -0.003933458 0.000130227 -0.000251663 6 6 -0.002411294 0.000074340 -0.002489829 7 6 0.000859615 -0.000073027 -0.002657652 8 6 0.009838663 0.000621023 -0.000170080 9 7 -0.001103347 -0.002296758 0.002568702 10 6 -0.002315605 -0.000006702 -0.012833180 11 6 0.001098780 -0.003044916 0.000300640 12 7 -0.002471347 0.009780196 0.004785909 13 6 0.001163777 -0.001699059 0.002649744 14 1 0.001136590 0.000526167 0.000242353 15 6 0.001376050 -0.001490788 -0.007058543 16 8 -0.001742754 -0.000620603 0.003371233 17 7 -0.000679344 -0.000554343 0.001505728 18 6 -0.001982871 -0.001091302 -0.001444683 19 1 0.001931938 0.000065881 -0.001677443 20 1 -0.001620890 0.001076078 -0.000856985 21 1 0.000318303 0.000527079 0.002213209 22 6 -0.000595693 0.002426470 0.001043772 23 6 0.003141206 -0.007702941 0.001739410 24 8 0.000227115 0.001963831 0.000707190 25 1 -0.002992670 0.002638959 -0.000672603 26 1 0.000099814 0.000155214 -0.000523784 27 1 0.000065581 -0.002681191 0.000858993 28 6 -0.001641766 -0.000466916 -0.001204750 29 6 -0.002685174 0.002897928 0.003027216 30 6 0.001180162 -0.000804065 -0.001488652 31 6 -0.000690279 -0.001643958 0.000132811 32 6 0.002119573 0.004373368 -0.001007023 33 6 0.003175098 0.001932765 -0.002389317 34 1 -0.000645298 -0.001677309 -0.000557358 35 1 -0.001362858 -0.000840826 0.001001454 36 8 0.000868969 -0.001226750 -0.000703326 37 6 0.000629758 -0.001850804 -0.001111393 38 8 -0.000705854 -0.000991447 0.000448818 39 1 -0.001774845 0.001564826 -0.001334608 40 1 0.001336211 0.000592102 0.002203856 41 1 0.001114487 -0.000064721 -0.001327154 42 1 -0.004841294 0.001432505 0.005056428 43 1 -0.000730950 -0.000027267 0.001360549 44 1 0.001412024 -0.000072828 0.001688641 45 1 0.001902159 -0.000023868 -0.000183486 46 1 0.000760960 0.000098482 -0.001791995 47 1 0.003259739 0.002659727 -0.000120324 48 1 0.002464882 -0.001830103 0.001322025 ------------------------------------------------------------------- Cartesian Forces: Max 0.012833180 RMS 0.002588709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007407423 RMS 0.001462636 Search for a local minimum. Step number 3 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.29D-02 DEPred=-2.03D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.62D-01 DXNew= 8.4853D-01 1.9863D+00 Trust test= 1.13D+00 RLast= 6.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00508 0.00596 0.00744 0.00896 0.00928 Eigenvalues --- 0.01014 0.01015 0.01238 0.01274 0.01449 Eigenvalues --- 0.01711 0.01783 0.01899 0.02101 0.02209 Eigenvalues --- 0.02542 0.02729 0.02791 0.02810 0.02810 Eigenvalues --- 0.02815 0.02819 0.02820 0.02847 0.02862 Eigenvalues --- 0.02864 0.02866 0.02868 0.02868 0.02890 Eigenvalues --- 0.03064 0.03093 0.03357 0.03421 0.04093 Eigenvalues --- 0.04810 0.04875 0.05222 0.05897 0.06045 Eigenvalues --- 0.06800 0.06830 0.07179 0.07416 0.07419 Eigenvalues --- 0.07624 0.09265 0.09696 0.09945 0.10194 Eigenvalues --- 0.10825 0.11819 0.12088 0.13344 0.15944 Eigenvalues --- 0.15989 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16020 Eigenvalues --- 0.16316 0.18708 0.20902 0.21299 0.22000 Eigenvalues --- 0.22378 0.22430 0.22603 0.23357 0.23718 Eigenvalues --- 0.23801 0.24035 0.24482 0.24632 0.24880 Eigenvalues --- 0.24946 0.24953 0.24997 0.25000 0.25016 Eigenvalues --- 0.27575 0.28275 0.28946 0.30431 0.30741 Eigenvalues --- 0.31473 0.31634 0.31694 0.31749 0.31880 Eigenvalues --- 0.31998 0.32110 0.32138 0.32155 0.32168 Eigenvalues --- 0.32248 0.32414 0.32676 0.33246 0.33261 Eigenvalues --- 0.33310 0.33342 0.33361 0.33389 0.33524 Eigenvalues --- 0.33919 0.35243 0.37727 0.38062 0.39665 Eigenvalues --- 0.40264 0.42941 0.45388 0.47009 0.48736 Eigenvalues --- 0.50033 0.50481 0.50993 0.51147 0.52451 Eigenvalues --- 0.53039 0.54401 0.55895 0.56054 0.56778 Eigenvalues --- 0.56832 0.56988 0.57273 0.59313 0.64797 Eigenvalues --- 0.74106 0.99833 1.00608 RFO step: Lambda=-4.03140631D-03 EMin= 5.07898515D-03 Quartic linear search produced a step of -0.05536. Iteration 1 RMS(Cart)= 0.06075860 RMS(Int)= 0.00105013 Iteration 2 RMS(Cart)= 0.00187795 RMS(Int)= 0.00040010 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00040010 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82329 -0.00217 -0.00008 -0.00695 -0.00712 2.81617 R2 2.88727 0.00372 0.00090 0.01183 0.01274 2.90001 R3 2.05755 0.00385 0.00160 0.00793 0.00953 2.06708 R4 2.07384 0.00129 0.00118 0.00141 0.00259 2.07643 R5 2.70859 0.00390 -0.00450 0.01499 0.01048 2.71908 R6 2.59224 -0.00213 -0.00118 -0.00188 -0.00303 2.58921 R7 2.65806 -0.00131 -0.00323 0.00475 0.00151 2.65957 R8 2.69845 -0.00166 -0.00418 0.00553 0.00133 2.69978 R9 2.62899 -0.00187 -0.00212 0.00150 -0.00062 2.62837 R10 2.04866 0.00195 0.00122 0.00299 0.00421 2.05287 R11 2.66638 -0.00107 -0.00321 0.00516 0.00195 2.66832 R12 2.04789 0.00191 0.00138 0.00261 0.00399 2.05188 R13 2.63082 -0.00165 -0.00225 0.00221 -0.00004 2.63078 R14 2.04729 0.00220 0.00139 0.00338 0.00477 2.05207 R15 2.64613 -0.00187 -0.00288 0.00323 0.00035 2.64648 R16 2.04997 0.00154 0.00127 0.00179 0.00306 2.05303 R17 2.59368 0.00674 -0.00523 0.01990 0.01468 2.60835 R18 2.59415 0.00741 -0.00535 0.02119 0.01585 2.61001 R19 1.89207 0.00704 0.00310 0.01018 0.01327 1.90534 R20 2.84707 -0.00353 -0.00017 -0.01102 -0.01108 2.83599 R21 2.83281 -0.00565 -0.00077 -0.01287 -0.01361 2.81919 R22 2.06950 0.00244 0.00147 0.00418 0.00566 2.07515 R23 2.89660 -0.00165 -0.00056 -0.00384 -0.00441 2.89219 R24 2.80516 0.00089 0.00032 0.00473 0.00512 2.81028 R25 2.61084 -0.00217 0.00086 -0.00696 -0.00635 2.60448 R26 2.07816 -0.00063 0.00134 -0.00446 -0.00312 2.07504 R27 2.90741 0.00038 -0.00075 0.00404 0.00341 2.91082 R28 2.31520 -0.00140 -0.00088 0.00058 -0.00031 2.31490 R29 2.58000 0.00311 0.00141 0.00403 0.00566 2.58566 R30 2.75397 0.00107 -0.00048 0.00355 0.00307 2.75705 R31 2.77162 -0.00082 -0.00037 -0.00151 -0.00179 2.76983 R32 2.06221 0.00249 0.00146 0.00429 0.00574 2.06796 R33 2.05775 0.00198 0.00154 0.00264 0.00418 2.06193 R34 2.06355 0.00213 0.00142 0.00330 0.00473 2.06828 R35 2.89767 0.00228 -0.00058 0.00625 0.00533 2.90300 R36 2.04922 0.00398 0.00186 0.00775 0.00961 2.05883 R37 2.08173 0.00035 0.00087 -0.00071 0.00016 2.08189 R38 2.30641 -0.00039 -0.00053 0.00077 0.00024 2.30665 R39 2.66559 0.00112 -0.00337 0.00901 0.00563 2.67122 R40 2.64638 -0.00404 -0.00242 -0.00147 -0.00389 2.64249 R41 2.61132 -0.00289 -0.00197 -0.00046 -0.00243 2.60888 R42 2.04710 0.00155 0.00123 0.00186 0.00309 2.05019 R43 2.63463 -0.00066 -0.00319 0.00542 0.00222 2.63686 R44 2.59854 -0.00083 -0.00095 0.00048 -0.00047 2.59807 R45 2.61399 -0.00277 -0.00207 -0.00010 -0.00216 2.61183 R46 2.59780 -0.00135 -0.00092 -0.00052 -0.00145 2.59636 R47 2.65730 0.00045 -0.00325 0.00763 0.00438 2.66169 R48 2.04419 0.00187 0.00145 0.00234 0.00379 2.04798 R49 2.04776 0.00181 0.00130 0.00246 0.00376 2.05152 R50 2.70876 -0.00006 0.00003 0.00004 0.00006 2.70883 R51 2.70869 -0.00053 0.00006 -0.00105 -0.00099 2.70770 R52 2.06428 0.00269 0.00171 0.00447 0.00619 2.07047 R53 2.06477 0.00261 0.00168 0.00431 0.00598 2.07075 A1 1.95912 -0.00250 -0.00146 0.00306 0.00144 1.96056 A2 1.96042 -0.00014 -0.00046 -0.00936 -0.00972 1.95070 A3 1.93726 -0.00099 -0.00391 -0.00881 -0.01285 1.92441 A4 1.87107 0.00143 0.00342 -0.00215 0.00130 1.87238 A5 1.86418 0.00281 0.00215 0.01798 0.02033 1.88451 A6 1.86628 -0.00031 0.00041 0.00069 0.00108 1.86736 A7 2.30455 -0.00221 -0.00058 -0.00741 -0.00790 2.29665 A8 2.11166 0.00076 0.00106 0.00370 0.00461 2.11627 A9 1.86663 0.00146 -0.00046 0.00343 0.00301 1.86964 A10 2.34914 -0.00081 -0.00122 0.00127 0.00007 2.34920 A11 1.85859 0.00110 0.00001 0.00128 0.00127 1.85986 A12 2.07542 -0.00029 0.00121 -0.00251 -0.00131 2.07412 A13 2.07956 -0.00026 -0.00075 -0.00005 -0.00081 2.07875 A14 2.10205 0.00006 0.00041 -0.00046 -0.00004 2.10200 A15 2.10158 0.00020 0.00034 0.00050 0.00085 2.10243 A16 2.11178 0.00038 0.00009 0.00142 0.00151 2.11329 A17 2.08876 -0.00021 -0.00022 -0.00048 -0.00071 2.08805 A18 2.08265 -0.00017 0.00014 -0.00094 -0.00080 2.08184 A19 2.11699 -0.00014 -0.00020 0.00006 -0.00014 2.11685 A20 2.08592 -0.00008 0.00006 -0.00080 -0.00074 2.08517 A21 2.08028 0.00022 0.00015 0.00074 0.00088 2.08117 A22 2.05316 -0.00038 0.00019 -0.00185 -0.00166 2.05150 A23 2.11247 0.00030 0.00014 0.00114 0.00127 2.11375 A24 2.11755 0.00008 -0.00033 0.00072 0.00039 2.11794 A25 2.12945 0.00070 -0.00053 0.00294 0.00241 2.13185 A26 1.87440 -0.00037 0.00022 -0.00108 -0.00087 1.87353 A27 2.27929 -0.00033 0.00031 -0.00184 -0.00152 2.27776 A28 1.90788 -0.00150 0.00100 -0.00374 -0.00275 1.90513 A29 2.19700 0.00100 -0.00082 0.00376 0.00291 2.19992 A30 2.17784 0.00049 -0.00015 -0.00040 -0.00057 2.17727 A31 1.91721 -0.00069 -0.00077 0.00021 -0.00060 1.91661 A32 2.21807 0.00148 -0.00090 0.00832 0.00745 2.22552 A33 2.14775 -0.00080 0.00168 -0.00868 -0.00703 2.14072 A34 1.91180 0.00016 0.00086 -0.00216 -0.00145 1.91034 A35 1.92378 -0.00106 -0.00280 0.00510 0.00235 1.92613 A36 1.91259 0.00255 -0.00267 0.00809 0.00487 1.91745 A37 1.84738 0.00148 0.00191 0.01139 0.01334 1.86071 A38 2.01171 -0.00473 -0.00097 -0.03410 -0.03484 1.97687 A39 1.85402 0.00161 0.00364 0.01337 0.01715 1.87117 A40 2.17215 0.00010 -0.00127 0.01063 0.00915 2.18130 A41 2.05221 -0.00274 -0.00278 -0.01394 -0.01708 2.03513 A42 1.99865 0.00286 0.00081 0.02239 0.02321 2.02187 A43 2.00399 0.00014 -0.00006 0.00739 0.00676 2.01074 A44 1.85285 -0.00034 -0.00182 -0.00117 -0.00303 1.84982 A45 2.00102 0.00272 0.00059 0.00059 0.00137 2.00239 A46 1.83501 0.00084 0.00222 0.00690 0.00923 1.84424 A47 1.91497 -0.00265 0.00082 -0.00818 -0.00694 1.90803 A48 1.83918 -0.00082 -0.00195 -0.00569 -0.00775 1.83143 A49 2.19352 -0.00188 -0.00263 -0.00596 -0.01211 2.18141 A50 1.92421 0.00203 0.00306 0.01984 0.02032 1.94453 A51 2.16252 0.00006 -0.00027 -0.00344 -0.00724 2.15529 A52 2.07636 0.00054 -0.00101 -0.00244 -0.00371 2.07264 A53 2.06925 0.00075 -0.00009 0.01573 0.01621 2.08546 A54 2.13654 -0.00127 0.00114 -0.01321 -0.01235 2.12419 A55 1.93509 -0.00085 -0.00014 -0.00501 -0.00516 1.92992 A56 1.89748 0.00154 0.00152 0.00699 0.00852 1.90600 A57 1.93998 -0.00138 -0.00065 -0.00736 -0.00802 1.93196 A58 1.90638 -0.00008 -0.00120 0.00317 0.00197 1.90835 A59 1.88125 0.00075 0.00127 -0.00020 0.00103 1.88229 A60 1.90323 0.00004 -0.00085 0.00258 0.00174 1.90497 A61 1.93619 -0.00187 -0.00056 0.00470 0.00387 1.94006 A62 1.91664 0.00019 0.00063 -0.00427 -0.00374 1.91290 A63 1.95064 0.00010 -0.00187 -0.00219 -0.00380 1.94684 A64 1.85838 0.00171 0.00217 0.00222 0.00459 1.86297 A65 1.92362 0.00017 -0.00040 -0.00010 -0.00047 1.92315 A66 1.87509 -0.00016 0.00017 -0.00037 -0.00025 1.87484 A67 1.97011 0.00135 0.00255 0.01085 0.01105 1.98116 A68 2.17345 -0.00017 -0.00069 -0.00535 -0.00747 2.16598 A69 2.13956 -0.00120 -0.00191 -0.00667 -0.01008 2.12948 A70 2.09266 -0.00023 0.00042 -0.00159 -0.00117 2.09149 A71 2.08862 0.00001 0.00083 -0.00147 -0.00063 2.08799 A72 2.10008 0.00023 -0.00116 0.00348 0.00231 2.10239 A73 2.04299 0.00013 0.00194 -0.00319 -0.00126 2.04173 A74 2.13096 -0.00080 -0.00059 -0.00331 -0.00389 2.12707 A75 2.10899 0.00067 -0.00134 0.00650 0.00516 2.11416 A76 2.13470 -0.00043 -0.00105 0.00043 -0.00063 2.13407 A77 2.23326 0.00041 0.00042 0.00108 0.00151 2.23477 A78 1.91518 0.00001 0.00063 -0.00152 -0.00089 1.91429 A79 2.12264 0.00027 -0.00073 0.00234 0.00160 2.12425 A80 1.91662 0.00004 0.00062 -0.00142 -0.00081 1.91581 A81 2.24390 -0.00031 0.00012 -0.00091 -0.00079 2.24312 A82 2.03636 0.00037 0.00137 -0.00128 0.00008 2.03644 A83 2.11832 0.00006 -0.00091 0.00250 0.00159 2.11991 A84 2.12836 -0.00044 -0.00045 -0.00123 -0.00168 2.12668 A85 2.12936 -0.00058 -0.00035 -0.00167 -0.00203 2.12733 A86 2.07905 0.00009 0.00054 -0.00103 -0.00048 2.07857 A87 2.07459 0.00048 -0.00018 0.00259 0.00241 2.07701 A88 1.85066 0.00026 -0.00035 0.00183 0.00148 1.85213 A89 1.89108 -0.00049 -0.00054 -0.00062 -0.00116 1.88992 A90 1.91013 -0.00002 0.00014 -0.00103 -0.00089 1.90924 A91 1.91108 -0.00004 0.00002 -0.00118 -0.00117 1.90991 A92 1.91034 0.00012 0.00010 0.00013 0.00023 1.91057 A93 1.91051 0.00002 0.00005 -0.00076 -0.00072 1.90979 A94 1.93026 0.00038 0.00022 0.00338 0.00360 1.93386 A95 1.85123 0.00017 -0.00035 0.00174 0.00139 1.85262 D1 -2.70559 -0.00028 0.00166 -0.03549 -0.03385 -2.73944 D2 0.46815 -0.00047 0.00012 -0.02253 -0.02247 0.44568 D3 -0.59559 -0.00032 0.00470 -0.04284 -0.03811 -0.63370 D4 2.57815 -0.00051 0.00316 -0.02988 -0.02673 2.55142 D5 1.49278 -0.00149 0.00240 -0.05437 -0.05181 1.44097 D6 -1.61667 -0.00168 0.00085 -0.04142 -0.04043 -1.65710 D7 -0.66466 0.00086 -0.00256 0.05368 0.05112 -0.61354 D8 -2.68392 -0.00003 -0.00405 0.04194 0.03803 -2.64589 D9 1.57649 -0.00028 -0.00084 0.04937 0.04876 1.62525 D10 -2.82538 0.00164 -0.00340 0.06500 0.06151 -2.76387 D11 1.43855 0.00076 -0.00489 0.05326 0.04842 1.48697 D12 -0.58423 0.00051 -0.00167 0.06068 0.05915 -0.52508 D13 1.46238 -0.00001 -0.00686 0.05665 0.04975 1.51213 D14 -0.55688 -0.00090 -0.00835 0.04492 0.03667 -0.52021 D15 -2.57966 -0.00115 -0.00513 0.05234 0.04739 -2.53226 D16 0.03084 -0.00018 -0.00153 0.00866 0.00703 0.03788 D17 -3.10208 -0.00048 -0.00192 0.00276 0.00069 -3.10139 D18 -3.13956 -0.00001 -0.00014 -0.00291 -0.00309 3.14054 D19 0.01070 -0.00031 -0.00053 -0.00882 -0.00943 0.00127 D20 3.10900 0.00045 0.00152 -0.00147 0.00009 3.10909 D21 -0.05111 0.00001 0.00211 -0.01063 -0.00856 -0.05967 D22 -0.00763 0.00036 0.00033 0.00878 0.00919 0.00156 D23 3.11544 -0.00007 0.00091 -0.00038 0.00054 3.11598 D24 -3.13786 -0.00024 -0.00033 -0.00547 -0.00583 3.13950 D25 0.00603 -0.00018 -0.00040 -0.00327 -0.00370 0.00233 D26 -0.00576 0.00010 0.00009 0.00101 0.00113 -0.00464 D27 3.13813 0.00015 0.00002 0.00321 0.00325 3.14138 D28 -3.14149 0.00017 0.00017 0.00438 0.00456 -3.13693 D29 -0.00991 0.00018 0.00054 0.00578 0.00632 -0.00360 D30 0.00715 -0.00007 -0.00014 -0.00044 -0.00060 0.00655 D31 3.13873 -0.00006 0.00023 0.00096 0.00115 3.13988 D32 0.00215 -0.00005 -0.00003 -0.00061 -0.00065 0.00150 D33 -3.13897 -0.00001 0.00001 0.00019 0.00019 -3.13878 D34 3.14145 -0.00010 0.00003 -0.00281 -0.00278 3.13867 D35 0.00032 -0.00007 0.00008 -0.00201 -0.00194 -0.00162 D36 0.00043 -0.00003 0.00002 -0.00039 -0.00038 0.00004 D37 -3.14002 0.00001 0.00001 -0.00010 -0.00008 -3.14011 D38 3.14156 -0.00006 -0.00002 -0.00119 -0.00122 3.14033 D39 0.00111 -0.00003 -0.00003 -0.00089 -0.00093 0.00018 D40 0.00075 0.00005 -0.00007 0.00095 0.00089 0.00164 D41 -3.14025 0.00002 -0.00007 -0.00045 -0.00050 -3.14075 D42 3.14120 0.00002 -0.00006 0.00065 0.00059 -3.14139 D43 0.00020 -0.00001 -0.00006 -0.00075 -0.00080 -0.00060 D44 -0.00456 0.00000 0.00013 -0.00054 -0.00040 -0.00497 D45 -3.13358 -0.00002 -0.00033 -0.00231 -0.00262 -3.13620 D46 3.13643 0.00003 0.00013 0.00086 0.00099 3.13742 D47 0.00742 0.00001 -0.00033 -0.00091 -0.00123 0.00620 D48 0.00546 0.00004 -0.00035 -0.00052 -0.00084 0.00462 D49 -3.10465 0.00047 -0.00149 0.01241 0.01092 -3.09374 D50 3.13587 0.00006 0.00006 0.00108 0.00115 3.13702 D51 0.02576 0.00049 -0.00108 0.01401 0.01290 0.03866 D52 0.00141 -0.00025 0.00001 -0.00527 -0.00533 -0.00393 D53 -3.12256 0.00014 -0.00053 0.00324 0.00264 -3.11992 D54 3.11195 -0.00066 0.00113 -0.01793 -0.01682 3.09513 D55 -0.01202 -0.00028 0.00058 -0.00942 -0.00884 -0.02086 D56 -0.15160 -0.00079 -0.00204 0.01015 0.00828 -0.14332 D57 1.87426 0.00048 -0.00089 0.02562 0.02498 1.89924 D58 -2.37453 0.00333 0.00044 0.04958 0.05023 -2.32431 D59 2.96921 -0.00127 -0.00140 -0.00002 -0.00130 2.96791 D60 -1.28811 0.00000 -0.00024 0.01545 0.01539 -1.27272 D61 0.74628 0.00285 0.00109 0.03942 0.04064 0.78692 D62 -0.09843 0.00058 -0.00063 0.02274 0.02211 -0.07632 D63 -2.85333 -0.00066 0.00725 -0.04055 -0.03282 -2.88615 D64 -2.17220 0.00092 0.00116 0.01144 0.01253 -2.15967 D65 1.35608 -0.00032 0.00904 -0.05185 -0.04240 1.31368 D66 2.06763 0.00057 -0.00418 0.00628 0.00217 2.06980 D67 -0.68728 -0.00067 0.00370 -0.05701 -0.05276 -0.74004 D68 1.08527 -0.00078 0.00442 -0.03005 -0.02574 1.05953 D69 -1.99171 -0.00107 0.00204 -0.03760 -0.03564 -2.02734 D70 -1.08037 0.00048 0.00603 -0.00819 -0.00228 -1.08266 D71 2.12584 0.00020 0.00365 -0.01575 -0.01218 2.11366 D72 -3.11997 0.00023 0.00163 -0.01210 -0.01029 -3.13026 D73 0.08624 -0.00005 -0.00075 -0.01965 -0.02019 0.06606 D74 0.51398 -0.00044 0.00308 -0.05517 -0.05229 0.46169 D75 2.54349 -0.00023 0.00225 -0.04820 -0.04629 2.49721 D76 -1.76957 -0.00194 0.00152 -0.05492 -0.05371 -1.82328 D77 -3.00380 -0.00031 -0.00555 -0.00068 -0.00562 -3.00942 D78 -0.97428 -0.00011 -0.00638 0.00629 0.00038 -0.97390 D79 0.99584 -0.00182 -0.00711 -0.00043 -0.00704 0.98880 D80 2.63292 -0.00017 -0.00418 -0.01365 -0.01813 2.61480 D81 -0.49659 0.00150 -0.00233 0.09351 0.09090 -0.40570 D82 -0.15987 -0.00083 0.00344 -0.06911 -0.06587 -0.22574 D83 2.99380 0.00084 0.00530 0.03804 0.04315 3.03695 D84 0.04585 -0.00056 0.00060 -0.08203 -0.08130 -0.03545 D85 3.10759 0.00239 0.00399 0.06009 0.06394 -3.11165 D86 2.33098 -0.00044 0.00182 -0.07865 -0.07699 2.25399 D87 -0.89046 0.00252 0.00521 0.06347 0.06824 -0.82222 D88 -1.98480 -0.00107 0.00373 -0.07723 -0.07332 -2.05812 D89 1.07694 0.00189 0.00712 0.06489 0.07191 1.14886 D90 -3.11831 -0.00069 -0.00294 -0.04182 -0.04499 3.11988 D91 -0.02458 -0.00019 -0.00145 -0.04025 -0.04186 -0.06644 D92 -0.05487 0.00209 0.00035 0.09710 0.09739 0.04252 D93 3.03887 0.00259 0.00184 0.09867 0.10051 3.13938 D94 0.98372 0.00004 0.00112 0.00020 0.00134 0.98506 D95 3.07965 0.00040 0.00052 0.00549 0.00602 3.08567 D96 -1.10850 0.00058 0.00003 0.00865 0.00867 -1.09982 D97 -2.10808 -0.00054 -0.00041 -0.00228 -0.00268 -2.11076 D98 -0.01215 -0.00019 -0.00101 0.00301 0.00200 -0.01015 D99 2.08289 0.00000 -0.00150 0.00618 0.00465 2.08754 D100 0.85044 -0.00176 -0.00198 -0.02117 -0.02329 0.82715 D101 2.89997 -0.00067 0.00076 -0.01823 -0.01763 2.88234 D102 -1.30403 -0.00069 0.00020 -0.02290 -0.02277 -1.32680 D103 -2.34075 -0.00119 -0.00047 -0.01920 -0.01979 -2.36054 D104 -0.29122 -0.00009 0.00227 -0.01626 -0.01413 -0.30535 D105 1.78796 -0.00011 0.00171 -0.02093 -0.01926 1.76870 D106 -0.73911 0.00156 0.00027 0.08163 0.08160 -0.65750 D107 2.39068 -0.00007 -0.00151 -0.02313 -0.02483 2.36585 D108 -2.82389 0.00134 -0.00152 0.08283 0.08116 -2.74273 D109 0.30590 -0.00030 -0.00330 -0.02194 -0.02528 0.28062 D110 1.43081 0.00049 -0.00274 0.08207 0.07913 1.50994 D111 -1.72259 -0.00114 -0.00452 -0.02269 -0.02731 -1.74990 D112 -3.09730 -0.00006 -0.00232 0.00048 -0.00185 -3.09915 D113 0.02075 0.00001 -0.00122 0.00024 -0.00099 0.01976 D114 -0.02076 0.00022 0.00010 0.00790 0.00802 -0.01274 D115 3.09729 0.00029 0.00120 0.00766 0.00887 3.10617 D116 3.08330 0.00005 0.00274 -0.00117 0.00158 3.08488 D117 -0.07890 -0.00010 0.00370 -0.00702 -0.00330 -0.08220 D118 0.00660 -0.00021 0.00033 -0.00857 -0.00824 -0.00164 D119 3.12759 -0.00037 0.00129 -0.01441 -0.01313 3.11446 D120 0.01812 -0.00006 -0.00034 -0.00181 -0.00215 0.01597 D121 -3.13493 -0.00010 -0.00002 -0.00303 -0.00305 -3.13799 D122 -3.10025 -0.00011 -0.00142 -0.00144 -0.00287 -3.10311 D123 0.02988 -0.00015 -0.00111 -0.00266 -0.00377 0.02612 D124 -0.00068 -0.00012 0.00014 -0.00412 -0.00398 -0.00466 D125 3.13558 -0.00010 0.00016 -0.00294 -0.00278 3.13280 D126 -3.13267 -0.00009 -0.00013 -0.00311 -0.00324 -3.13591 D127 0.00359 -0.00007 -0.00011 -0.00193 -0.00204 0.00155 D128 -3.13228 0.00007 -0.00016 0.00219 0.00203 -3.13025 D129 -0.00098 0.00003 0.00011 0.00110 0.00121 0.00024 D130 -0.01388 0.00013 0.00031 0.00361 0.00393 -0.00995 D131 -3.13722 0.00011 -0.00052 0.00477 0.00425 -3.13296 D132 3.13413 0.00009 0.00028 0.00219 0.00248 3.13661 D133 0.01080 0.00008 -0.00055 0.00335 0.00280 0.01360 D134 -0.00458 0.00007 0.00005 0.00188 0.00194 -0.00264 D135 3.13120 0.00011 0.00007 0.00318 0.00326 3.13446 D136 0.01086 0.00003 -0.00054 0.00263 0.00210 0.01296 D137 -3.11018 0.00019 -0.00150 0.00851 0.00701 -3.10317 D138 3.13408 0.00005 0.00029 0.00151 0.00181 3.13589 D139 0.01304 0.00021 -0.00066 0.00739 0.00672 0.01976 D140 0.00395 -0.00006 0.00002 -0.00119 -0.00118 0.00277 D141 2.08592 -0.00021 -0.00011 -0.00200 -0.00210 2.08382 D142 -2.07878 0.00023 0.00027 0.00078 0.00105 -2.07774 D143 -0.00184 0.00002 -0.00008 0.00007 -0.00002 -0.00186 D144 -2.08368 0.00026 0.00001 0.00160 0.00161 -2.08207 D145 2.08125 -0.00030 -0.00035 -0.00217 -0.00252 2.07873 Item Value Threshold Converged? Maximum Force 0.007407 0.000450 NO RMS Force 0.001463 0.000300 NO Maximum Displacement 0.257681 0.001800 NO RMS Displacement 0.060173 0.001200 NO Predicted change in Energy=-2.437076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008983 0.063842 -0.034033 2 6 0 0.026115 0.046851 1.455709 3 6 0 1.123737 -0.004047 2.384683 4 6 0 2.525387 -0.017255 2.258445 5 6 0 3.307628 -0.070186 3.407280 6 6 0 2.717808 -0.112370 4.689514 7 6 0 1.334960 -0.102583 4.849877 8 6 0 0.549100 -0.051348 3.691828 9 7 0 -0.822499 -0.024591 3.539589 10 6 0 -1.128116 0.031321 2.193831 11 6 0 -2.538652 0.099622 1.685939 12 7 0 -2.526392 0.391243 0.222917 13 6 0 -1.306909 0.674232 -0.579802 14 1 0 -1.477365 0.199875 -1.555341 15 6 0 -1.232986 2.183283 -0.879707 16 8 0 -0.253774 2.891846 -0.680490 17 7 0 -2.434120 2.663383 -1.325743 18 6 0 -2.551556 4.084929 -1.632337 19 1 0 -1.802928 4.381698 -2.373290 20 1 0 -3.549127 4.286004 -2.026011 21 1 0 -2.391829 4.688878 -0.733654 22 6 0 -3.548524 1.735079 -1.537227 23 6 0 -3.720397 0.792407 -0.336501 24 8 0 -4.816726 0.543442 0.138900 25 1 0 -4.478057 2.295432 -1.631844 26 1 0 -3.419238 1.151954 -2.462951 27 1 0 -3.036202 -0.871641 1.808280 28 6 0 -3.335343 1.122212 2.499556 29 6 0 -2.930027 2.476290 2.517381 30 6 0 -3.659996 3.338241 3.311192 31 6 0 -4.739604 2.906733 4.082744 32 6 0 -5.144289 1.585212 4.091236 33 6 0 -4.420328 0.696835 3.272364 34 1 0 -4.728571 -0.342905 3.222440 35 1 0 -5.988328 1.255921 4.685938 36 8 0 -5.268905 3.968203 4.776149 37 6 0 -4.478448 5.109877 4.420426 38 8 0 -3.470489 4.687672 3.493694 39 1 0 -5.118560 5.862024 3.946113 40 1 0 -4.000293 5.516383 5.318696 41 1 0 -2.072041 2.824931 1.952279 42 1 0 -1.501882 -0.007308 4.284394 43 1 0 0.884219 -0.134346 5.837870 44 1 0 3.353550 -0.151910 5.568982 45 1 0 4.389895 -0.078113 3.320046 46 1 0 2.989886 0.017622 1.277046 47 1 0 0.821803 0.639102 -0.452822 48 1 0 0.077115 -0.958147 -0.428349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490253 0.000000 3 C 2.671676 1.438874 0.000000 4 C 3.418342 2.625806 1.407385 0.000000 5 C 4.781267 3.819772 2.412355 1.390872 0.000000 6 C 5.456953 4.210470 2.804468 2.440526 1.412017 7 C 5.068181 3.640849 2.476188 2.853055 2.444086 8 C 3.769187 2.298562 1.428662 2.441611 2.773230 9 N 3.666116 2.251178 2.263198 3.584651 4.132497 10 C 2.493370 1.370151 2.260203 3.654397 4.599847 11 C 3.059217 2.575620 3.729891 5.097638 6.096790 12 N 2.551580 2.855464 4.260626 5.461750 6.662498 13 C 1.534618 2.512741 3.893106 4.818744 6.143691 14 H 2.118732 3.369019 4.725580 5.533004 6.899036 15 C 2.589474 3.406442 4.582009 5.368029 6.638792 16 O 2.911260 3.568709 4.436104 4.982364 6.177952 17 N 3.782514 4.542628 5.791441 6.680489 7.927268 18 C 5.018803 5.699692 6.809108 7.598780 8.774552 19 H 5.228216 6.066097 7.102003 7.716092 8.907977 20 H 5.858946 6.547912 7.726217 8.589198 9.773031 21 H 5.249608 5.673463 6.641294 7.435010 8.501755 22 C 4.192967 4.958410 6.343183 7.373615 8.643724 23 C 3.794323 4.219505 5.612915 6.811690 8.009563 24 O 4.834699 5.043183 6.374354 7.662472 8.778609 25 H 5.244579 5.905647 7.266374 8.338531 9.571092 26 H 4.325906 5.333629 6.743479 7.680963 9.011324 27 H 3.665147 3.216476 4.288363 5.644812 6.591155 28 C 4.313223 3.680410 4.600549 5.975339 6.809908 29 C 4.567507 3.970907 4.754229 6.003862 6.795941 30 C 5.936507 5.278587 5.908758 7.115237 7.757216 31 C 6.885394 6.147545 6.762753 8.041012 8.606756 32 C 6.760458 6.003802 6.687767 8.046798 8.639621 33 C 5.549136 4.847017 5.658258 7.055560 7.767100 34 H 5.748441 5.087267 5.921670 7.324974 8.042950 35 H 7.710496 6.933235 7.580552 8.944107 9.476726 36 O 8.127033 7.378316 7.897073 9.108990 9.578064 37 C 8.079653 7.396950 7.853722 8.945130 9.406514 38 O 6.768064 6.157665 6.659509 7.720927 8.281760 39 H 8.693000 8.153896 8.707188 9.789998 10.319016 40 H 8.620468 7.813476 8.083271 9.086847 9.395157 41 H 3.978097 3.516613 4.289882 5.413696 6.280093 42 H 4.569751 3.215457 3.240801 4.508155 4.889240 43 H 5.942755 4.469061 3.463935 3.939470 3.432899 44 H 6.538115 5.294368 3.890203 3.415207 2.163733 45 H 5.533545 4.746993 3.398261 2.146413 1.085806 46 H 3.273268 2.969295 2.170216 1.086333 2.155590 47 H 1.093852 2.150900 2.925105 3.268635 4.645730 48 H 1.098799 2.135954 3.149425 3.754754 5.092813 6 7 8 9 10 6 C 0.000000 7 C 1.392150 0.000000 8 C 2.387969 1.400456 0.000000 9 N 3.723413 2.525384 1.380281 0.000000 10 C 4.586961 3.624811 2.250307 1.381156 0.000000 11 C 6.057786 5.005623 3.685186 2.529156 1.500744 12 N 6.906935 6.046707 4.657025 3.751864 2.443199 13 C 6.677034 6.088048 4.713604 4.206232 2.852777 14 H 7.529620 7.001962 5.630493 5.141745 3.769174 15 C 7.203820 6.681891 5.391507 4.957155 3.753475 16 O 6.833195 6.486574 5.331432 5.161213 4.148349 17 N 8.392287 7.745632 6.437809 5.787398 4.584844 18 C 9.238469 8.640565 7.420889 6.828368 5.753041 19 H 9.514038 9.062520 7.872077 7.439003 6.343481 20 H 10.184225 9.507462 8.264489 7.549280 6.463025 21 H 8.864036 8.247598 7.120654 6.552877 5.644464 22 C 9.025092 8.247455 6.879307 6.025091 4.762559 23 C 8.217660 7.297682 5.930258 4.908093 3.701588 24 O 8.826515 7.775210 6.462906 5.276476 4.253334 25 H 9.876110 9.030744 7.689029 6.744578 5.566335 26 H 9.508922 8.812134 7.421384 6.645133 5.309489 27 H 6.479709 5.380504 4.132194 2.935202 2.145876 28 C 6.554444 5.369903 4.229380 2.951476 2.481000 29 C 6.581593 5.502839 4.457870 3.426513 3.054414 30 C 7.381252 6.257508 5.417628 4.405928 4.312149 31 C 8.068218 6.822375 6.072351 4.922539 4.987868 32 C 8.065500 6.738313 5.937385 4.644745 4.705781 33 C 7.322302 6.020877 5.042910 3.679163 3.527720 34 H 7.593023 6.282731 5.306518 3.931832 3.763158 35 H 8.813004 7.450030 6.740561 5.444228 5.597491 36 O 8.969178 7.758077 7.154140 6.102623 6.270051 37 C 8.895525 7.819838 7.241915 6.364322 6.478748 38 O 7.922462 6.919401 6.217288 5.405496 5.371961 39 H 9.882038 8.834095 8.194815 7.298879 7.279507 40 H 8.787014 7.762570 7.371791 6.630686 6.935423 41 H 6.250027 5.345472 4.262557 3.492948 2.958648 42 H 4.240394 2.894222 2.135322 1.008264 2.124064 43 H 2.163620 1.086418 2.173634 2.864791 4.166048 44 H 1.085907 2.143420 3.376204 4.644784 5.613425 45 H 2.161595 3.416667 3.858840 5.217290 5.632831 46 H 3.425764 3.939334 3.434147 4.433414 4.218841 47 H 5.532013 5.378852 4.210607 4.368473 3.343105 48 H 5.820749 5.493072 4.245105 4.174370 3.050812 11 12 13 14 15 11 C 0.000000 12 N 1.491854 0.000000 13 C 2.642148 1.487137 0.000000 14 H 3.412078 2.073470 1.098065 0.000000 15 C 3.553723 2.469836 1.540339 2.109529 0.000000 16 O 4.314762 3.497707 2.457040 3.083707 1.224992 17 N 3.956517 2.751269 2.404943 2.652729 1.368272 18 C 5.185922 4.133511 3.780189 4.031558 2.433379 19 H 5.945991 4.815332 4.148245 4.273486 2.718208 20 H 5.685545 4.612248 4.490429 4.605452 3.331660 21 H 5.190112 4.404861 4.161502 4.654306 2.764463 22 C 3.752781 2.439007 2.658363 2.578155 2.448456 23 C 2.442690 1.378234 2.428596 2.620660 2.901176 24 O 2.789252 2.296923 3.585031 3.760296 4.070606 25 H 4.426122 3.297737 3.713658 3.660788 3.332983 26 H 4.369910 2.930825 2.869913 2.345438 2.889636 27 H 1.098123 2.090014 3.329131 3.859024 4.450778 28 C 1.530483 2.524243 3.714521 4.554666 4.118883 29 C 2.548141 3.126486 3.933760 4.886652 3.808676 30 C 3.793087 4.416707 5.270084 6.188406 4.978749 31 C 4.297526 5.111190 6.205383 7.053885 6.119287 32 C 3.844708 4.821084 6.113425 6.873815 6.353445 33 C 2.532610 3.602709 4.953087 5.675803 5.441358 34 H 2.711533 3.792850 5.215302 5.804494 5.952173 35 H 4.715642 5.714125 7.069799 7.772875 7.379003 36 O 5.654166 6.406867 7.431948 8.286365 7.173792 37 C 6.028506 6.610228 7.398370 8.296048 6.869454 38 O 5.018615 5.481661 6.114094 7.043126 5.514075 39 H 6.705936 7.107107 7.869292 8.693919 7.205509 40 H 6.683907 7.376070 8.092775 9.048912 7.562258 41 H 2.777764 3.019929 3.409159 4.421308 3.022561 42 H 2.799696 4.207620 4.915578 5.843461 5.615954 43 H 5.386030 6.590615 6.829447 7.768420 7.414837 44 H 7.061114 7.965497 7.759505 8.614955 8.250759 45 H 7.120861 7.592597 6.944668 7.633571 7.373508 46 H 5.544245 5.628508 4.726677 5.292633 5.212899 47 H 4.019701 3.424685 2.132785 2.587400 2.605549 48 H 3.525808 3.003872 2.145489 2.242215 3.433463 16 17 18 19 20 16 O 0.000000 17 N 2.285269 0.000000 18 C 2.758489 1.458966 0.000000 19 H 2.735893 2.109115 1.094316 0.000000 20 H 3.822755 2.089621 1.091127 1.782966 0.000000 21 H 2.793462 2.110684 1.094485 1.769059 1.780963 22 C 3.595481 1.465732 2.554366 3.278826 2.597331 23 C 4.067364 2.476622 3.726403 4.550627 3.884456 24 O 5.196820 3.509436 4.561843 5.488742 4.505599 25 H 4.370967 2.099229 2.629392 3.472544 2.231739 26 H 4.027971 2.132632 3.169406 3.612720 3.167027 27 H 5.300917 4.762457 6.053124 6.826717 6.447184 28 C 4.768686 4.221412 5.144371 6.059470 5.525942 29 C 4.190633 3.879502 4.466668 5.368389 4.929580 30 C 5.266417 4.843487 5.121002 6.070489 5.421833 31 C 6.543034 5.884404 6.232002 7.244306 6.374677 32 C 6.956566 6.152327 6.762407 7.795841 6.874557 33 C 6.148439 5.380978 6.247206 7.232041 6.458630 34 H 6.761678 5.915086 6.921992 7.886283 7.096769 35 H 8.022463 7.124160 7.728861 8.781842 7.757665 36 O 7.488992 6.853586 6.961775 7.956033 7.023391 37 C 6.984761 6.571383 6.434235 7.337795 6.564979 38 O 5.567411 5.329051 5.242513 6.107036 5.534859 39 H 7.341223 6.725324 6.392705 7.288321 6.372850 40 H 7.544192 7.398721 7.243256 8.079763 7.460703 41 H 3.200320 3.301913 3.829752 4.605051 4.488130 42 H 5.883277 6.282937 7.270208 7.979898 7.902212 43 H 7.276117 8.375918 9.241797 9.748772 10.051600 44 H 7.831547 9.431872 10.231327 10.498693 11.181499 45 H 6.810918 8.698640 9.488981 9.521295 10.519216 46 H 4.755465 6.572245 7.464253 7.439166 8.478677 47 H 2.506702 3.932015 4.964326 4.958270 5.905916 48 H 3.872403 4.497454 5.813098 5.985925 6.572919 21 22 23 24 25 21 H 0.000000 22 C 3.272400 0.000000 23 C 4.135856 1.536201 0.000000 24 O 4.881200 2.416142 1.220626 0.000000 25 H 3.299647 1.089486 2.123922 2.513901 0.000000 26 H 4.068890 1.101687 2.177558 3.015441 1.766177 27 H 6.147846 4.271988 2.799511 2.821268 4.893235 28 C 4.905606 4.088603 2.881017 2.846431 4.444176 29 C 3.969186 4.167947 3.406581 3.598987 4.432288 30 C 4.448960 5.107810 4.448661 4.383191 5.117643 31 C 5.646750 5.863064 5.003887 4.598369 5.753139 32 C 6.363045 5.852224 4.718143 4.100432 5.805336 33 C 6.008277 4.997016 3.677356 3.162161 5.158498 34 H 6.813948 5.325877 3.869291 3.209611 5.530611 35 H 7.354725 6.701494 5.530213 4.749298 6.578439 36 O 6.257385 6.914136 6.214721 5.782520 6.669781 37 C 5.576358 6.909968 6.468659 6.268830 6.674659 38 O 4.362796 5.833873 5.468632 5.499240 5.745358 39 H 5.541800 7.040149 6.782083 6.547770 6.651648 40 H 6.316871 7.842579 7.373978 7.226825 7.675466 41 H 3.284935 3.942643 3.476600 4.003353 4.349163 42 H 6.930150 6.412171 5.187873 5.336351 7.011569 43 H 8.785267 8.805454 7.757849 8.089402 9.510754 44 H 9.806417 10.084520 9.263216 9.834770 10.916750 45 H 9.227593 9.481522 8.938958 9.760527 10.430508 46 H 7.404486 7.322609 6.944906 7.906646 8.331880 47 H 5.177546 4.634313 4.546274 5.670299 5.676445 48 H 6.170720 4.650627 4.182579 5.150361 5.725710 26 27 28 29 30 26 H 0.000000 27 H 4.741842 0.000000 28 C 4.963305 2.131384 0.000000 29 C 5.176572 3.423849 1.413551 0.000000 30 C 6.178878 4.513421 2.382213 1.380561 0.000000 31 C 6.904255 4.727671 2.768203 2.431092 1.395365 32 C 6.791236 3.961319 2.453590 2.859020 2.425841 33 C 5.839791 2.553324 1.398346 2.440790 2.748934 34 H 6.022676 2.267933 2.147141 3.417562 3.834132 35 H 7.597213 4.639233 3.440418 3.942733 3.412787 36 O 7.984804 6.100598 4.125676 3.577455 2.265290 37 C 8.010491 6.684455 4.571422 3.599301 2.244762 38 O 6.927160 5.825391 3.703928 2.476993 1.374839 39 H 8.133176 7.365377 5.266707 4.277165 2.983289 40 H 8.940911 7.352506 5.262932 4.270245 2.981640 41 H 4.909995 3.822955 2.189680 1.084911 2.152146 42 H 7.109627 3.038479 2.796970 3.366035 4.098448 43 H 9.438110 5.670177 5.525213 5.691181 6.252428 44 H 10.586909 7.449149 7.469005 7.463447 8.152827 45 H 9.794829 7.619846 7.860871 7.794262 8.744845 46 H 7.506741 6.114470 6.536296 6.529078 7.706179 47 H 4.721235 4.720077 5.121698 5.125778 6.445128 48 H 4.562522 3.834415 4.954330 5.432825 6.812423 31 32 33 34 35 31 C 0.000000 32 C 1.382121 0.000000 33 C 2.375352 1.408504 0.000000 34 H 3.361606 2.155288 1.085618 0.000000 35 H 2.156000 1.083745 2.183893 2.507002 0.000000 36 O 1.373932 2.482595 3.699094 4.614285 2.807522 37 C 2.244120 3.602079 4.560302 5.588431 4.147675 38 O 2.264812 3.575461 4.108279 5.192596 4.420166 39 H 2.982620 4.279350 5.255534 6.259148 4.745527 40 H 2.980676 4.274282 5.252803 6.265456 4.743860 41 H 3.414889 3.943444 3.433056 4.325003 5.027125 42 H 4.360635 3.980020 3.168178 3.413487 4.678160 43 H 6.629933 6.507728 5.950706 6.195755 7.105751 44 H 8.778572 8.798556 8.150337 8.418040 9.488542 45 H 9.635288 9.708865 8.844369 9.122832 10.552385 46 H 8.715728 8.748818 7.704148 7.968006 9.683091 47 H 7.526138 7.558958 6.431196 6.728933 8.553666 48 H 7.647747 7.359238 6.054853 6.066416 8.236967 36 37 38 39 40 36 O 0.000000 37 C 1.433450 0.000000 38 O 2.323063 1.432854 0.000000 39 H 2.073191 1.095647 2.073625 0.000000 40 H 2.073787 1.095795 2.073182 1.803877 0.000000 41 H 4.416022 4.135641 2.793103 4.741369 4.721740 42 H 5.498815 5.921489 5.152034 6.902452 6.150041 43 H 7.471217 7.633428 6.907279 8.693017 7.487239 44 H 9.589089 9.505039 8.619505 10.515595 9.288229 45 H 10.572858 10.333131 9.193939 11.228887 10.280479 46 H 9.800940 9.570157 8.274016 10.345426 9.769028 47 H 8.690326 8.475201 7.098569 9.050826 8.963866 48 H 8.940674 9.004703 7.735838 9.625262 9.569395 41 42 43 44 45 41 H 0.000000 42 H 3.712872 0.000000 43 H 5.709169 2.850071 0.000000 44 H 7.167925 5.024569 2.483989 0.000000 45 H 7.214920 5.970596 4.316522 2.477332 0.000000 46 H 5.827523 5.405621 5.025737 4.310649 2.478515 47 H 4.351631 5.315879 6.338369 6.580088 5.242157 48 H 4.959631 5.060363 6.371465 6.881353 5.781436 46 47 48 46 H 0.000000 47 H 2.842405 0.000000 48 H 3.513508 1.762487 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 2.142439 2.118336 -0.357492 2 6 0 2.310320 0.638212 -0.401130 3 6 0 3.383517 -0.214581 0.036305 4 6 0 4.616389 -0.000061 0.680308 5 6 0 5.431074 -1.091438 0.962638 6 6 0 5.040770 -2.402445 0.612329 7 6 0 3.829035 -2.649538 -0.026985 8 6 0 3.011139 -1.549100 -0.312220 9 7 0 1.774430 -1.485338 -0.921860 10 6 0 1.362190 -0.168167 -0.973943 11 6 0 0.041128 0.244525 -1.554211 12 7 0 -0.209287 1.682634 -1.246374 13 6 0 0.667507 2.539533 -0.404630 14 1 0 0.651268 3.532010 -0.874175 15 6 0 0.010787 2.741826 0.973934 16 8 0 0.565920 2.557462 2.050243 17 7 0 -1.309940 3.078502 0.853530 18 6 0 -2.095859 3.281307 2.065876 19 1 0 -1.635854 4.046241 2.698964 20 1 0 -3.103600 3.597284 1.791699 21 1 0 -2.155523 2.356017 2.647406 22 6 0 -1.884165 3.281306 -0.479702 23 6 0 -1.497133 2.137944 -1.429882 24 8 0 -2.309225 1.612431 -2.174375 25 1 0 -2.971629 3.279712 -0.413383 26 1 0 -1.581237 4.250260 -0.907577 27 1 0 0.060343 0.156484 -2.648631 28 6 0 -1.063551 -0.684072 -1.044535 29 6 0 -1.328637 -0.767010 0.341458 30 6 0 -2.302022 -1.660949 0.740637 31 6 0 -2.989499 -2.468100 -0.166516 32 6 0 -2.736594 -2.413508 -1.524205 33 6 0 -1.758497 -1.493222 -1.948802 34 1 0 -1.555453 -1.393266 -3.010569 35 1 0 -3.278519 -3.036616 -2.226029 36 8 0 -3.886408 -3.262820 0.505543 37 6 0 -3.745790 -2.935409 1.893998 38 8 0 -2.741267 -1.921098 2.017183 39 1 0 -4.699036 -2.553585 2.276064 40 1 0 -3.433238 -3.827099 2.448947 41 1 0 -0.780755 -0.173797 1.065996 42 1 0 1.231055 -2.270780 -1.245000 43 1 0 3.531249 -3.659516 -0.294515 44 1 0 5.696579 -3.235677 0.846495 45 1 0 6.382861 -0.936147 1.461597 46 1 0 4.925459 1.004006 0.956794 47 1 0 2.574453 2.548981 0.550484 48 1 0 2.655680 2.584782 -1.209766 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2105019 0.1467838 0.1093911 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2794.8041025091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 473 RedAO= T EigKep= 3.51D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/385260/Gau-25353.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 -0.000616 0.002005 -0.016132 Ang= -1.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -1314.92720492 A.U. after 13 cycles NFock= 13 Conv=0.52D-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 0.000645678 -0.000055016 -0.000940299 2 6 -0.003585359 0.001079348 0.002220969 3 6 0.000781844 -0.001030757 0.002810267 4 6 -0.001547226 0.000074682 0.001388645 5 6 -0.002322942 0.000036680 0.000676380 6 6 -0.000942985 0.000113594 -0.002007101 7 6 0.000306443 -0.000108224 -0.002335838 8 6 0.003196763 0.000626740 -0.001569825 9 7 -0.000198873 -0.002600901 0.001609222 10 6 0.001682815 0.000211426 -0.003239840 11 6 0.000619821 -0.000639396 -0.000947924 12 7 -0.000746718 0.004175595 -0.000757228 13 6 -0.000675183 -0.003254645 -0.003745963 14 1 -0.000605051 -0.001442865 -0.000657858 15 6 -0.004986020 0.003795474 0.011368133 16 8 0.001200376 -0.001219020 -0.003847315 17 7 0.001417914 -0.002555333 -0.002674045 18 6 0.000393733 -0.000009610 -0.000254249 19 1 0.000052613 0.000311842 -0.000410377 20 1 -0.000215023 -0.000021760 -0.000195309 21 1 0.000153651 0.000148025 0.000506895 22 6 0.001102208 -0.002036699 -0.002498868 23 6 0.003629661 0.005227112 0.006130773 24 8 -0.001242054 -0.003258416 -0.002761060 25 1 -0.000212726 0.000041806 0.000517049 26 1 -0.000129517 0.000185070 -0.000913940 27 1 0.000130252 -0.000432907 0.000732583 28 6 -0.001568883 -0.000052456 0.002316771 29 6 -0.001605196 0.000467842 0.001962095 30 6 0.000309822 -0.001258083 -0.000792287 31 6 -0.000013278 -0.001337280 -0.000331091 32 6 0.001628252 0.001960141 -0.001124029 33 6 0.001911851 0.002167904 -0.000210281 34 1 -0.000212298 -0.000193881 -0.000150683 35 1 -0.000363452 -0.000194142 0.000245011 36 8 0.000319420 -0.000377545 -0.000215226 37 6 0.000330451 -0.000877070 -0.000468416 38 8 -0.000438767 -0.000355435 0.000250938 39 1 -0.000328885 0.000403238 -0.000219203 40 1 0.000189599 0.000225518 0.000448688 41 1 0.000292146 -0.000141328 -0.000437463 42 1 -0.000294439 0.001171404 0.000181032 43 1 -0.000242554 -0.000002185 0.000270788 44 1 0.000357515 -0.000014314 0.000283249 45 1 0.000465997 -0.000015421 -0.000017374 46 1 0.000177014 0.000005056 -0.000373908 47 1 0.000330797 0.001099727 0.000377451 48 1 0.000850794 -0.000043538 -0.000199937 ------------------------------------------------------------------- Cartesian Forces: Max 0.011368133 RMS 0.001846679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003160879 RMS 0.000793462 Search for a local minimum. Step number 4 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.32D-03 DEPred=-2.44D-03 R= 5.42D-01 TightC=F SS= 1.41D+00 RLast= 3.94D-01 DXNew= 1.4270D+00 1.1825D+00 Trust test= 5.42D-01 RLast= 3.94D-01 DXMaxT set to 1.18D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00488 0.00509 0.00735 0.00906 0.00913 Eigenvalues --- 0.01015 0.01217 0.01266 0.01401 0.01449 Eigenvalues --- 0.01716 0.01806 0.01896 0.02214 0.02541 Eigenvalues --- 0.02729 0.02781 0.02809 0.02810 0.02815 Eigenvalues --- 0.02818 0.02819 0.02846 0.02860 0.02864 Eigenvalues --- 0.02866 0.02868 0.02868 0.02890 0.03028 Eigenvalues --- 0.03064 0.03131 0.03356 0.03419 0.04054 Eigenvalues --- 0.04767 0.04970 0.05432 0.05823 0.06061 Eigenvalues --- 0.06700 0.06826 0.07389 0.07437 0.07508 Eigenvalues --- 0.07591 0.09189 0.09723 0.09954 0.10189 Eigenvalues --- 0.10859 0.11805 0.12076 0.13574 0.15896 Eigenvalues --- 0.15971 0.15981 0.15996 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16766 0.18849 0.20962 0.21151 0.21995 Eigenvalues --- 0.22386 0.22580 0.22599 0.23357 0.23551 Eigenvalues --- 0.23796 0.23985 0.24491 0.24625 0.24800 Eigenvalues --- 0.24890 0.24920 0.24995 0.24998 0.25044 Eigenvalues --- 0.27347 0.28370 0.29035 0.30470 0.30663 Eigenvalues --- 0.31087 0.31523 0.31695 0.31725 0.31820 Eigenvalues --- 0.31954 0.32007 0.32119 0.32151 0.32163 Eigenvalues --- 0.32169 0.32257 0.32617 0.33102 0.33250 Eigenvalues --- 0.33296 0.33340 0.33359 0.33379 0.33526 Eigenvalues --- 0.33680 0.35282 0.37731 0.38040 0.39631 Eigenvalues --- 0.39674 0.42839 0.45426 0.47234 0.48739 Eigenvalues --- 0.50023 0.50459 0.51003 0.51159 0.52594 Eigenvalues --- 0.53004 0.54412 0.55819 0.56068 0.56694 Eigenvalues --- 0.56834 0.56989 0.57153 0.58450 0.63151 Eigenvalues --- 0.74123 0.99854 1.00564 RFO step: Lambda=-2.47105401D-03 EMin= 4.87646456D-03 Quartic linear search produced a step of -0.27200. Iteration 1 RMS(Cart)= 0.07907285 RMS(Int)= 0.00138930 Iteration 2 RMS(Cart)= 0.00299649 RMS(Int)= 0.00019640 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00019639 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81617 0.00005 0.00194 -0.00483 -0.00301 2.81316 R2 2.90001 -0.00008 -0.00347 0.01202 0.00836 2.90837 R3 2.06708 0.00069 -0.00259 0.01081 0.00822 2.07530 R4 2.07643 0.00018 -0.00070 0.00345 0.00275 2.07918 R5 2.71908 -0.00029 -0.00285 0.00559 0.00270 2.72177 R6 2.58921 -0.00315 0.00082 -0.00632 -0.00553 2.58368 R7 2.65957 -0.00228 -0.00041 -0.00361 -0.00403 2.65554 R8 2.69978 -0.00316 -0.00036 -0.00598 -0.00631 2.69347 R9 2.62837 -0.00160 0.00017 -0.00385 -0.00368 2.62469 R10 2.05287 0.00041 -0.00114 0.00537 0.00423 2.05710 R11 2.66832 -0.00216 -0.00053 -0.00311 -0.00363 2.66469 R12 2.05188 0.00046 -0.00109 0.00544 0.00435 2.05623 R13 2.63078 -0.00153 0.00001 -0.00337 -0.00335 2.62743 R14 2.05207 0.00044 -0.00130 0.00607 0.00477 2.05683 R15 2.64648 -0.00232 -0.00009 -0.00441 -0.00450 2.64198 R16 2.05303 0.00035 -0.00083 0.00432 0.00349 2.05652 R17 2.60835 0.00029 -0.00399 0.00914 0.00521 2.61356 R18 2.61001 0.00122 -0.00431 0.01118 0.00687 2.61688 R19 1.90534 0.00035 -0.00361 0.01435 0.01074 1.91608 R20 2.83599 -0.00099 0.00301 -0.01203 -0.00887 2.82712 R21 2.81919 0.00108 0.00370 -0.01131 -0.00747 2.81173 R22 2.07515 0.00041 -0.00154 0.00684 0.00530 2.08045 R23 2.89219 0.00074 0.00120 -0.00237 -0.00117 2.89103 R24 2.81028 -0.00092 -0.00139 0.00020 -0.00127 2.80902 R25 2.60448 -0.00219 0.00173 -0.00830 -0.00635 2.59814 R26 2.07504 0.00130 0.00085 0.00117 0.00202 2.07707 R27 2.91082 0.00000 -0.00093 0.00102 0.00000 2.91082 R28 2.31490 -0.00037 0.00008 -0.00119 -0.00111 2.31379 R29 2.58566 -0.00209 -0.00154 0.00306 0.00131 2.58697 R30 2.75705 0.00046 -0.00084 0.00312 0.00229 2.75933 R31 2.76983 -0.00105 0.00049 -0.00255 -0.00215 2.76768 R32 2.06796 0.00040 -0.00156 0.00685 0.00529 2.07325 R33 2.06193 0.00026 -0.00114 0.00525 0.00411 2.06604 R34 2.06828 0.00052 -0.00129 0.00622 0.00493 2.07321 R35 2.90300 0.00031 -0.00145 0.00691 0.00572 2.90872 R36 2.05883 0.00016 -0.00262 0.00993 0.00731 2.06614 R37 2.08189 0.00066 -0.00004 0.00220 0.00215 2.08404 R38 2.30665 0.00070 -0.00007 0.00031 0.00024 2.30689 R39 2.67122 -0.00094 -0.00153 0.00136 -0.00017 2.67105 R40 2.64249 -0.00275 0.00106 -0.00836 -0.00730 2.63519 R41 2.60888 -0.00222 0.00066 -0.00609 -0.00542 2.60346 R42 2.05019 0.00041 -0.00084 0.00443 0.00359 2.05378 R43 2.63686 -0.00117 -0.00061 -0.00179 -0.00240 2.63446 R44 2.59807 -0.00043 0.00013 -0.00166 -0.00153 2.59654 R45 2.61183 -0.00245 0.00059 -0.00622 -0.00563 2.60620 R46 2.59636 -0.00057 0.00039 -0.00267 -0.00228 2.59408 R47 2.66169 -0.00104 -0.00119 0.00024 -0.00095 2.66074 R48 2.04798 0.00048 -0.00103 0.00534 0.00431 2.05229 R49 2.05152 0.00025 -0.00102 0.00473 0.00371 2.05523 R50 2.70883 -0.00026 -0.00002 -0.00026 -0.00028 2.70855 R51 2.70770 -0.00047 0.00027 -0.00150 -0.00123 2.70647 R52 2.07047 0.00056 -0.00168 0.00780 0.00611 2.07659 R53 2.07075 0.00053 -0.00163 0.00753 0.00590 2.07665 A1 1.96056 -0.00057 -0.00039 0.00423 0.00298 1.96354 A2 1.95070 0.00012 0.00264 -0.01035 -0.00756 1.94314 A3 1.92441 -0.00015 0.00349 -0.01630 -0.01249 1.91192 A4 1.87238 0.00038 -0.00035 0.00446 0.00443 1.87680 A5 1.88451 0.00030 -0.00553 0.01830 0.01296 1.89747 A6 1.86736 -0.00004 -0.00030 0.00098 0.00049 1.86785 A7 2.29665 -0.00120 0.00215 -0.01376 -0.01131 2.28534 A8 2.11627 0.00077 -0.00125 0.01135 0.00971 2.12598 A9 1.86964 0.00043 -0.00082 0.00210 0.00136 1.87100 A10 2.34920 -0.00074 -0.00002 -0.00247 -0.00245 2.34675 A11 1.85986 0.00045 -0.00034 0.00220 0.00180 1.86166 A12 2.07412 0.00029 0.00035 0.00028 0.00065 2.07477 A13 2.07875 -0.00017 0.00022 -0.00171 -0.00150 2.07725 A14 2.10200 0.00009 0.00001 0.00050 0.00052 2.10252 A15 2.10243 0.00009 -0.00023 0.00120 0.00097 2.10340 A16 2.11329 -0.00007 -0.00041 0.00143 0.00101 2.11430 A17 2.08805 0.00006 0.00019 -0.00069 -0.00050 2.08755 A18 2.08184 0.00001 0.00022 -0.00073 -0.00051 2.08133 A19 2.11685 -0.00018 0.00004 -0.00054 -0.00050 2.11635 A20 2.08517 -0.00004 0.00020 -0.00099 -0.00079 2.08438 A21 2.08117 0.00021 -0.00024 0.00153 0.00129 2.08246 A22 2.05150 -0.00008 0.00045 -0.00146 -0.00101 2.05049 A23 2.11375 0.00015 -0.00035 0.00177 0.00142 2.11517 A24 2.11794 -0.00008 -0.00011 -0.00031 -0.00042 2.11753 A25 2.13185 0.00021 -0.00065 0.00201 0.00134 2.13319 A26 1.87353 0.00005 0.00024 -0.00067 -0.00041 1.87312 A27 2.27776 -0.00026 0.00041 -0.00132 -0.00092 2.27684 A28 1.90513 -0.00074 0.00075 -0.00242 -0.00171 1.90342 A29 2.19992 0.00048 -0.00079 0.00257 0.00173 2.20164 A30 2.17727 0.00023 0.00016 -0.00099 -0.00088 2.17640 A31 1.91661 -0.00020 0.00016 -0.00120 -0.00105 1.91556 A32 2.22552 0.00044 -0.00203 0.00868 0.00649 2.23202 A33 2.14072 -0.00024 0.00191 -0.00781 -0.00576 2.13496 A34 1.91034 0.00004 0.00040 -0.00220 -0.00192 1.90842 A35 1.92613 -0.00020 -0.00064 -0.00303 -0.00369 1.92244 A36 1.91745 -0.00121 -0.00132 -0.00411 -0.00541 1.91204 A37 1.86071 0.00005 -0.00363 0.01587 0.01223 1.87294 A38 1.97687 0.00090 0.00948 -0.02653 -0.01707 1.95980 A39 1.87117 0.00045 -0.00466 0.02119 0.01657 1.88775 A40 2.18130 -0.00074 -0.00249 0.01291 0.00967 2.19097 A41 2.03513 0.00188 0.00464 -0.00248 0.00170 2.03684 A42 2.02187 -0.00088 -0.00631 0.00941 0.00316 2.02503 A43 2.01074 0.00063 -0.00184 0.01460 0.01235 2.02310 A44 1.84982 -0.00040 0.00082 -0.00252 -0.00155 1.84827 A45 2.00239 -0.00039 -0.00037 0.00479 0.00445 2.00684 A46 1.84424 0.00038 -0.00251 0.00905 0.00649 1.85073 A47 1.90803 -0.00088 0.00189 -0.02307 -0.02089 1.88714 A48 1.83143 0.00079 0.00211 -0.00276 -0.00069 1.83074 A49 2.18141 -0.00026 0.00329 -0.00725 -0.00459 2.17682 A50 1.94453 -0.00012 -0.00553 0.00998 0.00340 1.94793 A51 2.15529 0.00061 0.00197 0.00114 0.00246 2.15775 A52 2.07264 -0.00012 0.00101 -0.00090 0.00021 2.07285 A53 2.08546 -0.00035 -0.00441 0.00641 0.00174 2.08720 A54 2.12419 0.00047 0.00336 -0.00504 -0.00156 2.12262 A55 1.92992 0.00044 0.00140 -0.00247 -0.00106 1.92886 A56 1.90600 -0.00013 -0.00232 0.00755 0.00523 1.91124 A57 1.93196 -0.00027 0.00218 -0.00829 -0.00610 1.92585 A58 1.90835 -0.00021 -0.00054 -0.00033 -0.00087 1.90749 A59 1.88229 0.00000 -0.00028 0.00212 0.00185 1.88413 A60 1.90497 0.00016 -0.00047 0.00140 0.00093 1.90590 A61 1.94006 -0.00087 -0.00105 -0.00498 -0.00573 1.93433 A62 1.91290 0.00019 0.00102 0.00038 0.00140 1.91430 A63 1.94684 0.00016 0.00103 -0.00487 -0.00400 1.94284 A64 1.86297 -0.00017 -0.00125 0.00663 0.00515 1.86812 A65 1.92315 0.00080 0.00013 0.00249 0.00263 1.92578 A66 1.87484 -0.00010 0.00007 0.00108 0.00117 1.87602 A67 1.98116 0.00036 -0.00300 0.00848 0.00511 1.98627 A68 2.16598 0.00084 0.00203 0.00394 0.00443 2.17040 A69 2.12948 -0.00087 0.00274 -0.00428 -0.00309 2.12639 A70 2.09149 -0.00111 0.00032 -0.00384 -0.00352 2.08797 A71 2.08799 0.00140 0.00017 0.00395 0.00412 2.09211 A72 2.10239 -0.00029 -0.00063 0.00027 -0.00036 2.10204 A73 2.04173 0.00028 0.00034 0.00122 0.00157 2.04330 A74 2.12707 -0.00048 0.00106 -0.00559 -0.00454 2.12253 A75 2.11416 0.00019 -0.00140 0.00445 0.00304 2.11720 A76 2.13407 -0.00015 0.00017 -0.00169 -0.00152 2.13255 A77 2.23477 0.00010 -0.00041 0.00209 0.00168 2.23645 A78 1.91429 0.00004 0.00024 -0.00041 -0.00016 1.91412 A79 2.12425 -0.00013 -0.00044 0.00044 0.00000 2.12425 A80 1.91581 0.00024 0.00022 0.00021 0.00043 1.91624 A81 2.24312 -0.00010 0.00021 -0.00064 -0.00043 2.24269 A82 2.03644 0.00022 -0.00002 0.00162 0.00160 2.03804 A83 2.11991 -0.00005 -0.00043 0.00063 0.00019 2.12010 A84 2.12668 -0.00016 0.00046 -0.00223 -0.00178 2.12490 A85 2.12733 0.00007 0.00055 -0.00182 -0.00127 2.12606 A86 2.07857 -0.00001 0.00013 -0.00006 0.00007 2.07864 A87 2.07701 -0.00006 -0.00066 0.00172 0.00106 2.07806 A88 1.85213 -0.00012 -0.00040 0.00070 0.00030 1.85243 A89 1.88992 -0.00015 0.00031 -0.00146 -0.00115 1.88877 A90 1.90924 0.00004 0.00024 -0.00061 -0.00037 1.90887 A91 1.90991 0.00002 0.00032 -0.00102 -0.00070 1.90921 A92 1.91057 0.00006 -0.00006 0.00041 0.00035 1.91092 A93 1.90979 0.00007 0.00019 -0.00032 -0.00013 1.90966 A94 1.93386 -0.00004 -0.00098 0.00290 0.00192 1.93578 A95 1.85262 -0.00001 -0.00038 0.00096 0.00059 1.85320 D1 -2.73944 -0.00067 0.00921 -0.06344 -0.05427 -2.79371 D2 0.44568 -0.00058 0.00611 -0.05304 -0.04706 0.39862 D3 -0.63370 -0.00050 0.01037 -0.06208 -0.05185 -0.68555 D4 2.55142 -0.00041 0.00727 -0.05168 -0.04464 2.50678 D5 1.44097 -0.00057 0.01409 -0.07824 -0.06404 1.37692 D6 -1.65710 -0.00048 0.01100 -0.06784 -0.05683 -1.71393 D7 -0.61354 0.00110 -0.01390 0.09280 0.07874 -0.53480 D8 -2.64589 0.00054 -0.01034 0.07521 0.06479 -2.58110 D9 1.62525 0.00003 -0.01326 0.07765 0.06426 1.68951 D10 -2.76387 0.00105 -0.01673 0.10000 0.08325 -2.68062 D11 1.48697 0.00049 -0.01317 0.08240 0.06930 1.55627 D12 -0.52508 -0.00002 -0.01609 0.08484 0.06877 -0.45631 D13 1.51213 0.00075 -0.01353 0.08757 0.07387 1.58601 D14 -0.52021 0.00020 -0.00997 0.06997 0.05992 -0.46029 D15 -2.53226 -0.00031 -0.01289 0.07241 0.05940 -2.47287 D16 0.03788 0.00015 -0.00191 0.00749 0.00548 0.04336 D17 -3.10139 0.00010 -0.00019 0.00059 0.00030 -3.10110 D18 3.14054 0.00008 0.00084 -0.00157 -0.00072 3.13982 D19 0.00127 0.00003 0.00257 -0.00847 -0.00590 -0.00464 D20 3.10909 -0.00022 -0.00003 -0.00135 -0.00134 3.10776 D21 -0.05967 -0.00036 0.00233 -0.01500 -0.01266 -0.07233 D22 0.00156 -0.00011 -0.00250 0.00722 0.00472 0.00628 D23 3.11598 -0.00025 -0.00015 -0.00643 -0.00660 3.10938 D24 3.13950 -0.00006 0.00158 -0.00663 -0.00505 3.13445 D25 0.00233 -0.00005 0.00101 -0.00462 -0.00362 -0.00129 D26 -0.00464 -0.00001 -0.00031 0.00092 0.00063 -0.00401 D27 3.14138 0.00000 -0.00088 0.00293 0.00206 -3.13975 D28 -3.13693 0.00005 -0.00124 0.00519 0.00396 -3.13297 D29 -0.00360 0.00006 -0.00172 0.00663 0.00491 0.00131 D30 0.00655 0.00001 0.00016 -0.00041 -0.00026 0.00629 D31 3.13988 0.00002 -0.00031 0.00103 0.00069 3.14057 D32 0.00150 0.00000 0.00018 -0.00065 -0.00048 0.00103 D33 -3.13878 0.00000 -0.00005 0.00010 0.00005 -3.13874 D34 3.13867 -0.00001 0.00076 -0.00266 -0.00191 3.13676 D35 -0.00162 -0.00001 0.00053 -0.00191 -0.00139 -0.00300 D36 0.00004 0.00001 0.00010 -0.00016 -0.00006 -0.00001 D37 -3.14011 0.00000 0.00002 -0.00002 0.00000 -3.14011 D38 3.14033 0.00001 0.00033 -0.00091 -0.00058 3.13976 D39 0.00018 0.00000 0.00025 -0.00077 -0.00052 -0.00034 D40 0.00164 -0.00001 -0.00024 0.00065 0.00041 0.00205 D41 -3.14075 -0.00001 0.00014 -0.00045 -0.00031 -3.14106 D42 -3.14139 0.00000 -0.00016 0.00051 0.00035 -3.14104 D43 -0.00060 0.00000 0.00022 -0.00059 -0.00037 -0.00097 D44 -0.00497 0.00000 0.00011 -0.00037 -0.00025 -0.00522 D45 -3.13620 -0.00001 0.00071 -0.00218 -0.00145 -3.13765 D46 3.13742 0.00000 -0.00027 0.00074 0.00047 3.13789 D47 0.00620 -0.00001 0.00033 -0.00108 -0.00073 0.00547 D48 0.00462 -0.00013 0.00023 -0.00238 -0.00215 0.00248 D49 -3.09374 0.00050 -0.00297 0.01853 0.01556 -3.07817 D50 3.13702 -0.00011 -0.00031 -0.00076 -0.00108 3.13595 D51 0.03866 0.00051 -0.00351 0.02015 0.01664 0.05530 D52 -0.00393 0.00015 0.00145 -0.00310 -0.00165 -0.00558 D53 -3.11992 0.00027 -0.00072 0.00946 0.00870 -3.11122 D54 3.09513 -0.00046 0.00457 -0.02357 -0.01897 3.07616 D55 -0.02086 -0.00034 0.00241 -0.01100 -0.00862 -0.02948 D56 -0.14332 0.00049 -0.00225 0.03643 0.03430 -0.10903 D57 1.89924 0.00046 -0.00679 0.05265 0.04587 1.94510 D58 -2.32431 0.00015 -0.01366 0.07430 0.06064 -2.26367 D59 2.96791 0.00033 0.00035 0.02131 0.02178 2.98969 D60 -1.27272 0.00030 -0.00419 0.03754 0.03335 -1.23937 D61 0.78692 0.00000 -0.01105 0.05918 0.04813 0.83505 D62 -0.07632 0.00016 -0.00601 0.00906 0.00307 -0.07325 D63 -2.88615 -0.00069 0.00893 -0.06358 -0.05495 -2.94111 D64 -2.15967 0.00034 -0.00341 0.00476 0.00148 -2.15819 D65 1.31368 -0.00051 0.01153 -0.06788 -0.05654 1.25713 D66 2.06980 -0.00075 -0.00059 -0.01647 -0.01691 2.05288 D67 -0.74004 -0.00159 0.01435 -0.08910 -0.07494 -0.81498 D68 1.05953 0.00015 0.00700 -0.01702 -0.00994 1.04959 D69 -2.02734 0.00020 0.00969 -0.02494 -0.01517 -2.04251 D70 -1.08266 0.00036 0.00062 0.00762 0.00818 -1.07448 D71 2.11366 0.00040 0.00331 -0.00030 0.00295 2.11661 D72 -3.13026 -0.00051 0.00280 -0.01038 -0.00759 -3.13785 D73 0.06606 -0.00046 0.00549 -0.01830 -0.01282 0.05323 D74 0.46169 -0.00086 0.01422 -0.07172 -0.05768 0.40401 D75 2.49721 -0.00075 0.01259 -0.06077 -0.04827 2.44894 D76 -1.82328 -0.00004 0.01461 -0.06980 -0.05524 -1.87852 D77 -3.00942 0.00045 0.00153 -0.00160 -0.00026 -3.00968 D78 -0.97390 0.00056 -0.00010 0.00935 0.00915 -0.96475 D79 0.98880 0.00127 0.00191 0.00032 0.00218 0.99098 D80 2.61480 0.00132 0.00493 0.07020 0.07528 2.69008 D81 -0.40570 -0.00161 -0.02472 -0.00426 -0.02912 -0.43482 D82 -0.22574 0.00058 0.01792 0.00334 0.02155 -0.20419 D83 3.03695 -0.00234 -0.01174 -0.07111 -0.08285 2.95410 D84 -0.03545 0.00126 0.02211 0.02710 0.04930 0.01385 D85 -3.11165 -0.00249 -0.01739 -0.03765 -0.05476 3.11677 D86 2.25399 0.00099 0.02094 0.03053 0.05128 2.30526 D87 -0.82222 -0.00275 -0.01856 -0.03421 -0.05278 -0.87501 D88 -2.05812 0.00143 0.01994 0.02945 0.04932 -2.00880 D89 1.14886 -0.00231 -0.01956 -0.03530 -0.05474 1.09412 D90 3.11988 0.00154 0.01224 0.04632 0.05895 -3.10435 D91 -0.06644 0.00143 0.01139 0.05791 0.06966 0.00322 D92 0.04252 -0.00210 -0.02649 -0.01690 -0.04346 -0.00094 D93 3.13938 -0.00221 -0.02734 -0.00531 -0.03275 3.10663 D94 0.98506 0.00004 -0.00037 0.00876 0.00837 0.99343 D95 3.08567 -0.00003 -0.00164 0.01164 0.00998 3.09565 D96 -1.09982 -0.00008 -0.00236 0.01304 0.01066 -1.08916 D97 -2.11076 0.00018 0.00073 -0.00341 -0.00266 -2.11342 D98 -0.01015 0.00011 -0.00054 -0.00053 -0.00105 -0.01120 D99 2.08754 0.00006 -0.00126 0.00087 -0.00037 2.08717 D100 0.82715 0.00027 0.00634 -0.04933 -0.04274 0.78441 D101 2.88234 -0.00034 0.00480 -0.04395 -0.03900 2.84333 D102 -1.32680 -0.00024 0.00619 -0.04540 -0.03914 -1.36594 D103 -2.36054 0.00014 0.00538 -0.03727 -0.03167 -2.39221 D104 -0.30535 -0.00047 0.00384 -0.03189 -0.02793 -0.33328 D105 1.76870 -0.00038 0.00524 -0.03334 -0.02806 1.74063 D106 -0.65750 -0.00169 -0.02220 0.00932 -0.01268 -0.67018 D107 2.36585 0.00130 0.00675 0.08264 0.08934 2.45519 D108 -2.74273 -0.00132 -0.02207 0.00760 -0.01429 -2.75702 D109 0.28062 0.00167 0.00688 0.08092 0.08773 0.36835 D110 1.50994 -0.00152 -0.02152 0.00133 -0.01997 1.48997 D111 -1.74990 0.00147 0.00743 0.07464 0.08206 -1.66784 D112 -3.09915 -0.00009 0.00050 -0.00376 -0.00324 -3.10239 D113 0.01976 0.00004 0.00027 0.00046 0.00073 0.02048 D114 -0.01274 -0.00009 -0.00218 0.00434 0.00216 -0.01058 D115 3.10617 0.00005 -0.00241 0.00856 0.00613 3.11230 D116 3.08488 0.00003 -0.00043 0.00382 0.00339 3.08827 D117 -0.08220 -0.00013 0.00090 -0.00354 -0.00264 -0.08484 D118 -0.00164 0.00010 0.00224 -0.00402 -0.00178 -0.00342 D119 3.11446 -0.00006 0.00357 -0.01138 -0.00781 3.10665 D120 0.01597 0.00005 0.00058 -0.00051 0.00007 0.01604 D121 -3.13799 0.00004 0.00083 -0.00139 -0.00055 -3.13854 D122 -3.10311 -0.00007 0.00078 -0.00455 -0.00378 -3.10689 D123 0.02612 -0.00008 0.00103 -0.00543 -0.00441 0.02171 D124 -0.00466 -0.00003 0.00108 -0.00393 -0.00285 -0.00751 D125 3.13280 -0.00003 0.00076 -0.00301 -0.00226 3.13054 D126 -3.13591 -0.00002 0.00088 -0.00322 -0.00234 -3.13825 D127 0.00155 -0.00002 0.00055 -0.00230 -0.00175 -0.00020 D128 -3.13025 0.00002 -0.00055 0.00206 0.00151 -3.12875 D129 0.00024 0.00001 -0.00033 0.00126 0.00093 0.00117 D130 -0.00995 0.00004 -0.00107 0.00424 0.00317 -0.00678 D131 -3.13296 0.00002 -0.00116 0.00369 0.00253 -3.13043 D132 3.13661 0.00004 -0.00067 0.00313 0.00246 3.13907 D133 0.01360 0.00002 -0.00076 0.00258 0.00182 0.01542 D134 -0.00264 0.00002 -0.00053 0.00230 0.00178 -0.00086 D135 3.13446 0.00002 -0.00089 0.00331 0.00242 3.13688 D136 0.01296 -0.00008 -0.00057 -0.00034 -0.00090 0.01205 D137 -3.10317 0.00008 -0.00191 0.00704 0.00514 -3.09803 D138 3.13589 -0.00006 -0.00049 0.00025 -0.00024 3.13565 D139 0.01976 0.00010 -0.00183 0.00763 0.00580 0.02556 D140 0.00277 -0.00002 0.00032 -0.00151 -0.00119 0.00158 D141 2.08382 -0.00002 0.00057 -0.00223 -0.00166 2.08217 D142 -2.07774 -0.00002 -0.00028 0.00032 0.00004 -2.07770 D143 -0.00186 0.00000 0.00000 0.00016 0.00016 -0.00169 D144 -2.08207 0.00001 -0.00044 0.00152 0.00108 -2.08099 D145 2.07873 -0.00002 0.00069 -0.00212 -0.00143 2.07730 Item Value Threshold Converged? Maximum Force 0.003161 0.000450 NO RMS Force 0.000793 0.000300 NO Maximum Displacement 0.370578 0.001800 NO RMS Displacement 0.078860 0.001200 NO Predicted change in Energy=-1.700732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025758 0.184464 -0.004654 2 6 0 0.029380 0.092943 1.481184 3 6 0 1.119313 0.007409 2.418839 4 6 0 2.519798 0.022272 2.304126 5 6 0 3.291138 -0.075620 3.455024 6 6 0 2.692445 -0.190032 4.726574 7 6 0 1.310043 -0.208945 4.874046 8 6 0 0.536009 -0.112777 3.713773 9 7 0 -0.837195 -0.100709 3.549585 10 6 0 -1.130363 0.019181 2.201500 11 6 0 -2.534777 0.100548 1.692419 12 7 0 -2.514890 0.433401 0.242361 13 6 0 -1.299572 0.738128 -0.557470 14 1 0 -1.446768 0.250309 -1.531362 15 6 0 -1.295562 2.247027 -0.867059 16 8 0 -0.332240 2.987480 -0.715700 17 7 0 -2.494844 2.659013 -1.382864 18 6 0 -2.647184 4.056636 -1.777271 19 1 0 -1.884547 4.333014 -2.515960 20 1 0 -3.640054 4.207892 -2.209294 21 1 0 -2.528582 4.713696 -0.906741 22 6 0 -3.575218 1.687322 -1.566293 23 6 0 -3.715807 0.784806 -0.327373 24 8 0 -4.807105 0.442346 0.099273 25 1 0 -4.526101 2.212773 -1.689374 26 1 0 -3.415175 1.075700 -2.469913 27 1 0 -3.033435 -0.875306 1.797728 28 6 0 -3.318036 1.127239 2.512722 29 6 0 -2.886460 2.472836 2.544013 30 6 0 -3.602502 3.342684 3.336907 31 6 0 -4.695019 2.927006 4.096595 32 6 0 -5.126669 1.617175 4.089424 33 6 0 -4.415466 0.719524 3.270348 34 1 0 -4.749014 -0.313561 3.204703 35 1 0 -5.984541 1.299665 4.674823 36 8 0 -5.206716 3.991497 4.796172 37 6 0 -4.392448 5.120690 4.455221 38 8 0 -3.387863 4.685793 3.531705 39 1 0 -5.017118 5.890756 3.981590 40 1 0 -3.910381 5.510164 5.362712 41 1 0 -2.017576 2.805621 1.982358 42 1 0 -1.528366 -0.118216 4.291250 43 1 0 0.849152 -0.296792 5.855974 44 1 0 3.323709 -0.263606 5.610187 45 1 0 4.376405 -0.062391 3.377570 46 1 0 2.992671 0.114708 1.327995 47 1 0 0.832863 0.835203 -0.366828 48 1 0 0.198633 -0.813136 -0.435311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488659 0.000000 3 C 2.664682 1.440301 0.000000 4 C 3.402500 2.623815 1.405253 0.000000 5 C 4.764422 3.816218 2.407778 1.388925 0.000000 6 C 5.443895 4.207677 2.799887 2.437854 1.410094 7 C 5.060224 3.639058 2.472089 2.849816 2.440520 8 C 3.765024 2.298574 1.425321 2.437367 2.767502 9 N 3.668600 2.250941 2.262344 3.582693 4.129492 10 C 2.496208 1.367224 2.260181 3.651604 4.596736 11 C 3.073018 2.572855 3.726760 5.092057 6.089261 12 N 2.564738 2.850247 4.257460 5.456005 6.655094 13 C 1.539042 2.517635 3.904276 4.825844 6.151171 14 H 2.122146 3.358454 4.716764 5.522374 6.886074 15 C 2.596882 3.451057 4.652380 5.437179 6.716614 16 O 2.913872 3.651769 4.562145 5.103521 6.317150 17 N 3.791608 4.599913 5.877592 6.759655 8.022529 18 C 5.027973 5.787262 6.941908 7.722150 8.928388 19 H 5.212139 6.133391 7.217083 7.823937 9.048559 20 H 5.872528 6.634545 7.855905 8.708280 9.923426 21 H 5.277534 5.796268 6.820247 7.602978 8.708139 22 C 4.202895 4.982197 6.382947 7.409572 8.687257 23 C 3.803140 4.216157 5.614661 6.810948 8.009003 24 O 4.840855 5.042158 6.379028 7.662986 8.781281 25 H 5.260394 5.941257 7.322005 8.389936 9.633836 26 H 4.325717 5.333099 6.752979 7.689282 9.022474 27 H 3.705450 3.227777 4.290720 5.648051 6.586831 28 C 4.290335 3.652265 4.577434 5.945147 6.783508 29 C 4.495928 3.910962 4.705340 5.940575 6.744426 30 C 5.857018 5.214891 5.853413 7.040903 7.695519 31 C 6.828435 6.098544 6.719031 7.981479 8.556055 32 C 6.735106 5.975872 6.662919 8.012456 8.609732 33 C 5.544043 4.832222 5.644994 7.036877 7.749717 34 H 5.774639 5.095961 5.929407 7.332083 8.047566 35 H 7.698369 6.915401 7.564664 8.920522 9.456085 36 O 8.057309 7.321515 7.844955 9.036817 9.515968 37 C 7.986073 7.326371 7.789224 8.854390 9.329498 38 O 6.664879 6.080827 6.590932 7.625997 8.202803 39 H 8.595494 8.082934 8.643596 9.698355 10.242169 40 H 8.524371 7.741723 8.015269 8.989945 9.311399 41 H 3.872195 3.435088 4.226178 5.332759 6.217132 42 H 4.578397 3.219881 3.245290 4.511765 4.891697 43 H 5.937723 4.467965 3.461130 3.938081 3.431731 44 H 6.527150 5.294185 3.888124 3.414386 2.163591 45 H 5.516204 4.745212 3.395981 2.146262 1.088108 46 H 3.253213 2.967327 2.170466 1.088570 2.156283 47 H 1.098202 2.147483 2.920143 3.261994 4.634572 48 H 1.100253 2.126635 3.109199 3.686492 5.024163 6 7 8 9 10 6 C 0.000000 7 C 1.390375 0.000000 8 C 2.383685 1.398074 0.000000 9 N 3.721779 2.525181 1.383037 0.000000 10 C 4.586244 3.626309 2.254146 1.384794 0.000000 11 C 6.050982 5.000118 3.682541 2.524155 1.496049 12 N 6.900231 6.041128 4.653708 3.746688 2.434486 13 C 6.687212 6.099869 4.726194 4.217266 2.856122 14 H 7.515900 6.988574 5.619134 5.129406 3.753371 15 C 7.289182 6.766184 5.468760 5.022818 3.795608 16 O 6.990254 6.645260 5.475918 5.290042 4.237671 17 N 8.505896 7.864558 6.545578 5.890070 4.655985 18 C 9.425807 8.837129 7.593964 6.995354 5.867914 19 H 9.688194 9.243754 8.027061 7.585887 6.436799 20 H 10.370561 9.704927 8.437440 7.719115 6.580194 21 H 9.112624 8.507934 7.350898 6.774815 5.801263 22 C 9.077898 8.302985 6.929764 6.071740 4.791271 23 C 8.219391 7.300785 5.934177 4.909312 3.696742 24 O 8.834878 7.787306 6.474692 5.287698 4.256391 25 H 9.952149 9.110641 7.760614 6.812262 5.610863 26 H 9.523367 8.826762 7.433861 6.653140 5.306477 27 H 6.467877 5.364099 4.122330 2.914185 2.141219 28 C 6.539283 5.364732 4.223011 2.955928 2.471956 29 C 6.555808 5.498331 4.446012 3.440028 3.036711 30 C 7.351027 6.253795 5.404582 4.421437 4.294914 31 C 8.042849 6.819046 6.062218 4.934479 4.975300 32 C 8.050497 6.736587 5.932939 4.652111 4.699820 33 C 7.312338 6.017919 5.040482 3.681682 3.524886 34 H 7.596490 6.285683 5.313279 3.932757 3.769850 35 H 8.804088 7.451614 6.740637 5.451824 5.596429 36 O 8.937940 7.753575 7.141116 6.114969 6.255260 37 C 8.858505 7.816574 7.226936 6.381458 6.461103 38 O 7.884891 6.915971 6.201305 5.423727 5.351917 39 H 9.847250 8.833787 8.182380 7.318199 7.262987 40 H 8.746097 7.758855 7.355736 6.649346 6.919007 41 H 6.220044 5.340647 4.246838 3.506601 2.932477 42 H 4.243808 2.899042 2.143631 1.013948 2.131746 43 H 2.164410 1.088265 2.172775 2.863852 4.168153 44 H 1.088429 2.144701 3.374968 4.646045 5.615859 45 H 2.161441 3.415187 3.855414 5.216578 5.631544 46 H 3.425396 3.938332 3.432036 4.432802 4.215631 47 H 5.518324 5.365137 4.199772 4.359279 3.334135 48 H 5.766490 5.457980 4.221282 4.178503 3.067858 11 12 13 14 15 11 C 0.000000 12 N 1.487903 0.000000 13 C 2.644662 1.486467 0.000000 14 H 3.405724 2.078581 1.099136 0.000000 15 C 3.562857 2.450880 1.540337 2.109750 0.000000 16 O 4.357130 3.493589 2.453641 3.065874 1.224406 17 N 4.000588 2.755922 2.408267 2.631039 1.368965 18 C 5.263271 4.150211 3.783711 3.998699 2.435170 19 H 6.003917 4.817951 4.135346 4.222507 2.723439 20 H 5.771938 4.639330 4.499516 4.575211 3.338148 21 H 5.294979 4.431879 4.175835 4.634900 2.757965 22 C 3.770884 2.442916 2.664068 2.568370 2.449292 23 C 2.437745 1.374876 2.427615 2.623702 2.878704 24 O 2.796143 2.296694 3.580724 3.740016 4.064678 25 H 4.456836 3.307980 3.723745 3.654931 3.333731 26 H 4.364748 2.929076 2.871788 2.331689 2.904120 27 H 1.100927 2.097801 3.340121 3.855822 4.457607 28 C 1.529865 2.506192 3.694818 4.541505 4.094783 29 C 2.544925 3.097574 3.891866 4.860146 3.770591 30 C 3.788908 4.384409 5.220476 6.157110 4.918919 31 C 4.293667 5.081944 6.162838 7.027784 6.054465 32 C 3.842355 4.798188 6.083832 6.855890 6.296096 33 C 2.531794 3.586469 4.935720 5.664781 5.402333 34 H 2.713178 3.784803 5.211396 5.801128 5.921334 35 H 4.715240 5.695228 7.045648 7.759463 7.320962 36 O 5.649073 6.375200 7.383201 8.256596 7.100175 37 C 6.023773 6.576024 7.341649 8.260558 6.795241 38 O 5.013501 5.446531 6.055276 7.005427 5.447424 39 H 6.702897 7.072885 7.808507 8.657637 7.115907 40 H 6.680366 7.344312 8.039727 9.014639 7.503025 41 H 2.769293 2.983679 3.352727 4.381970 2.992074 42 H 2.795469 4.203691 4.929073 5.834833 5.679501 43 H 5.379968 6.585030 6.842539 7.755212 7.501332 44 H 7.057151 7.961697 7.772914 8.603678 8.342401 45 H 7.115527 7.587180 6.952847 7.622646 7.451274 46 H 5.539467 5.622580 4.729375 5.282322 5.268205 47 H 4.015123 3.426369 2.143140 2.625825 2.602627 48 H 3.582400 3.062075 2.160084 2.244903 3.432729 16 17 18 19 20 16 O 0.000000 17 N 2.286888 0.000000 18 C 2.762063 1.460176 0.000000 19 H 2.731493 2.111551 1.097114 0.000000 20 H 3.829081 2.096072 1.093304 1.786478 0.000000 21 H 2.800043 2.109397 1.097095 1.774623 1.785455 22 C 3.595946 1.464595 2.553314 3.280232 2.602101 23 C 4.055996 2.473351 3.734841 4.553373 3.907030 24 O 5.212131 3.529433 4.609748 5.524318 4.568460 25 H 4.374550 2.102162 2.633988 3.486614 2.244081 26 H 4.029474 2.129686 3.155241 3.599311 3.151051 27 H 5.341806 4.785150 6.103595 6.859625 6.501009 28 C 4.774745 4.266096 5.237887 6.133477 5.647261 29 C 4.173084 3.950746 4.608598 5.483377 5.115882 30 C 5.219617 4.895973 5.251398 6.179658 5.613408 31 C 6.495821 5.910759 6.322342 7.321305 6.520572 32 C 6.924847 6.160996 6.820333 7.843357 6.971061 33 C 6.140435 5.394700 6.304094 7.276278 6.541900 34 H 6.765673 5.912974 6.952438 7.907074 7.140357 35 H 7.990931 7.121895 7.769709 8.815811 7.832335 36 O 7.426257 6.878245 7.054474 8.038701 7.181769 37 C 6.911896 6.613925 6.559125 7.450327 6.768682 38 O 5.501049 5.390576 5.397192 6.241688 5.766373 39 H 7.241659 6.751548 6.491924 7.379547 6.561660 40 H 7.490936 7.458928 7.395119 8.219681 7.687930 41 H 3.186369 3.402058 4.012014 4.752419 4.708369 42 H 6.012123 6.390826 7.450376 8.141157 8.088975 43 H 7.441037 8.504110 9.457439 9.949749 10.271013 44 H 7.997022 9.555105 10.435065 10.690608 11.385630 45 H 6.944632 8.791009 9.636886 9.656749 10.663582 46 H 4.846086 6.628354 7.549135 7.507154 8.559183 47 H 2.472139 3.928390 4.947495 4.923187 5.897177 48 H 3.847744 4.495387 5.797777 5.928879 6.564546 21 22 23 24 25 21 H 0.000000 22 C 3.269464 0.000000 23 C 4.145039 1.539228 0.000000 24 O 4.944508 2.416944 1.220753 0.000000 25 H 3.295029 1.093355 2.133240 2.532317 0.000000 26 H 4.057656 1.102826 2.182997 2.989870 1.770970 27 H 6.229444 4.263476 2.781665 2.786910 4.891234 28 C 5.017832 4.125312 2.888187 2.917386 4.505044 29 C 4.130040 4.240994 3.432509 3.713290 4.547265 30 C 4.587104 5.175165 4.470182 4.510577 5.233855 31 C 5.737515 5.904157 5.011923 4.707939 5.832333 32 C 6.426520 5.865070 4.710782 4.171768 5.840370 33 C 6.079623 5.003573 3.665703 3.207168 5.180818 34 H 6.863498 5.305067 3.840507 3.196634 5.512173 35 H 7.399535 6.701242 5.516721 4.801772 6.592710 36 O 6.341702 6.960744 6.225463 5.900595 6.759394 37 C 5.691246 6.979578 6.490835 6.405710 6.799257 38 O 4.520945 5.917390 5.497066 5.639386 5.888216 39 H 5.610174 7.108230 6.806710 6.693404 6.777056 40 H 6.469140 7.920705 7.398915 7.361432 7.809214 41 H 3.499824 4.033579 3.507498 4.112487 4.486177 42 H 7.167072 6.462227 5.189608 5.351359 7.084335 43 H 9.069090 8.865766 7.761604 8.104270 9.598101 44 H 10.074383 10.144120 9.268688 9.847775 11.001616 45 H 9.425772 9.525313 8.940260 9.764162 10.493089 46 H 7.525223 7.347597 6.942115 7.902760 8.368891 47 H 5.160768 4.647150 4.549120 5.672815 5.689053 48 H 6.181087 4.666194 4.229411 5.188395 5.749080 26 27 28 29 30 26 H 0.000000 27 H 4.707963 0.000000 28 C 4.983849 2.145320 0.000000 29 C 5.231729 3.433453 1.413460 0.000000 30 C 6.236463 4.525964 2.380840 1.377691 0.000000 31 C 6.941496 4.743757 2.764760 2.426452 1.394098 32 C 6.800537 3.980698 2.448914 2.852891 2.422138 33 C 5.837640 2.573345 1.394482 2.437114 2.747054 34 H 5.992532 2.288744 2.145330 3.416084 3.834070 35 H 7.595990 4.660172 3.437246 3.938882 3.411459 36 O 8.031655 6.115520 4.121314 3.572413 2.263607 37 C 8.079263 6.697847 4.568951 3.596088 2.244092 38 O 7.003780 5.835933 3.702230 2.474695 1.374030 39 H 8.208098 7.381317 5.266455 4.276506 2.984867 40 H 9.014417 7.365621 5.261497 4.268354 2.982725 41 H 4.976809 3.822994 2.188482 1.086813 2.152959 42 H 7.120310 3.009330 2.813759 3.407464 4.146160 43 H 9.454556 5.646107 5.529074 5.709179 6.277635 44 H 10.606333 7.437896 7.459324 7.446861 8.132989 45 H 9.808008 7.619873 7.833748 7.737662 8.675203 46 H 7.510533 6.124927 6.500294 6.450089 7.612612 47 H 4.746223 4.749674 5.060341 4.998820 6.299013 48 H 4.557074 3.928943 4.982261 5.402943 6.778576 31 32 33 34 35 31 C 0.000000 32 C 1.379142 0.000000 33 C 2.373565 1.408003 0.000000 34 H 3.361498 2.157103 1.087579 0.000000 35 H 2.155331 1.086024 2.184287 2.508043 0.000000 36 O 1.372728 2.478570 3.695947 4.612569 2.804585 37 C 2.243303 3.598265 4.557929 5.587667 4.145264 38 O 2.262982 3.570842 4.105553 5.191647 4.417614 39 H 2.983419 4.276345 5.254473 6.258513 4.742846 40 H 2.981847 4.272703 5.251984 6.267064 4.743799 41 H 3.413713 3.939365 3.429373 4.322520 5.025345 42 H 4.397609 4.000013 3.174807 3.404603 4.692016 43 H 6.650273 6.518774 5.952695 6.194271 7.116401 44 H 8.761904 8.789707 8.144705 8.423640 9.484843 45 H 9.578321 9.676575 8.827225 9.130512 10.530303 46 H 8.641455 8.706697 7.682385 7.977414 9.653793 47 H 7.406434 7.482358 6.386500 6.725537 8.491818 48 H 7.646874 7.398546 6.113172 6.162669 8.295122 36 37 38 39 40 36 O 0.000000 37 C 1.433302 0.000000 38 O 2.321454 1.432205 0.000000 39 H 2.075253 1.098882 2.075767 0.000000 40 H 2.075524 1.098917 2.074898 1.810308 0.000000 41 H 4.415254 4.136982 2.795212 4.744707 4.724835 42 H 5.538497 5.972939 5.207028 6.955216 6.204893 43 H 7.495742 7.667176 6.941230 8.729959 7.524441 44 H 9.567480 9.479645 8.594290 10.492754 9.259035 45 H 10.501555 10.242971 9.102355 11.137463 10.181601 46 H 9.710185 9.454067 8.152445 10.225508 9.645829 47 H 8.549577 8.301893 6.916655 8.870717 8.785286 48 H 8.925846 8.955760 7.670619 9.573675 9.512371 41 42 43 44 45 41 H 0.000000 42 H 3.757544 0.000000 43 H 5.731318 2.851814 0.000000 44 H 7.149169 5.030244 2.486955 0.000000 45 H 7.145285 5.975303 4.317285 2.476537 0.000000 46 H 5.724664 5.410629 5.026589 4.311597 2.479282 47 H 4.186433 5.308681 6.324946 6.567830 5.232865 48 H 4.883862 5.079943 6.345869 6.827600 5.705739 46 47 48 46 H 0.000000 47 H 2.838364 0.000000 48 H 3.431733 1.767473 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 2.022721 2.182305 -0.227560 2 6 0 2.264888 0.718322 -0.346786 3 6 0 3.383197 -0.090011 0.066070 4 6 0 4.587712 0.168054 0.742296 5 6 0 5.460927 -0.883646 0.988336 6 6 0 5.157851 -2.195988 0.570880 7 6 0 3.975385 -2.484282 -0.101283 8 6 0 3.099371 -1.423423 -0.349857 9 7 0 1.869362 -1.404621 -0.981929 10 6 0 1.378654 -0.109691 -0.977884 11 6 0 0.043530 0.241637 -1.554230 12 7 0 -0.285327 1.651845 -1.212145 13 6 0 0.531863 2.544549 -0.349090 14 1 0 0.500557 3.536193 -0.822124 15 6 0 -0.205917 2.721872 0.991386 16 8 0 0.314130 2.608386 2.094038 17 7 0 -1.515725 3.072750 0.803359 18 6 0 -2.350011 3.327427 1.974351 19 1 0 -1.908049 4.114900 2.597420 20 1 0 -3.346940 3.639197 1.651480 21 1 0 -2.435972 2.420659 2.585908 22 6 0 -2.035204 3.225736 -0.557440 23 6 0 -1.575581 2.061201 -1.452887 24 8 0 -2.315994 1.554412 -2.280650 25 1 0 -3.128180 3.203559 -0.539013 26 1 0 -1.730664 4.190365 -0.996725 27 1 0 0.073656 0.169398 -2.652372 28 6 0 -1.010512 -0.740985 -1.040484 29 6 0 -1.252938 -0.842892 0.348298 30 6 0 -2.178935 -1.777867 0.756197 31 6 0 -2.842385 -2.608475 -0.145708 32 6 0 -2.613435 -2.533552 -1.503648 33 6 0 -1.682233 -1.570746 -1.937629 34 1 0 -1.503546 -1.451496 -3.003780 35 1 0 -3.139991 -3.175506 -2.203707 36 8 0 -3.692097 -3.446479 0.532613 37 6 0 -3.548139 -3.121122 1.921056 38 8 0 -2.588581 -2.064136 2.036118 39 1 0 -4.515307 -2.783075 2.318361 40 1 0 -3.186679 -4.003675 2.467009 41 1 0 -0.720687 -0.224633 1.066370 42 1 0 1.370231 -2.209887 -1.343187 43 1 0 3.742366 -3.497604 -0.422531 44 1 0 5.861745 -2.999514 0.779583 45 1 0 6.395052 -0.695148 1.513558 46 1 0 4.829863 1.176483 1.073081 47 1 0 2.379670 2.569119 0.736292 48 1 0 2.580203 2.712850 -1.013877 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2068830 0.1474166 0.1091469 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2791.2150099864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 473 RedAO= T EigKep= 3.49D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/385260/Gau-25353.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999711 0.001231 0.002760 -0.023839 Ang= 2.75 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -1314.92852870 A.U. after 13 cycles NFock= 13 Conv=0.42D-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 0.001548977 0.001136476 -0.001012574 2 6 -0.001575766 0.000628535 0.002318675 3 6 -0.000278143 -0.000417268 0.000914326 4 6 -0.000593644 0.000250288 -0.001448062 5 6 0.001429282 -0.000040600 0.000736354 6 6 0.001246527 0.000023624 0.000511699 7 6 -0.000837324 -0.000308153 0.000441214 8 6 -0.001203957 0.000607970 -0.001291170 9 7 -0.002204619 -0.002797563 0.002997211 10 6 0.003032863 0.000075097 0.002022419 11 6 0.000566995 0.000032482 -0.001875282 12 7 -0.000732251 0.002443836 0.000798926 13 6 -0.001187460 -0.001446025 -0.001071956 14 1 -0.000715244 -0.000733452 -0.000003704 15 6 0.000298463 0.000483513 -0.002585544 16 8 -0.000013466 0.000916099 0.000738849 17 7 0.000961082 -0.000281951 0.000294786 18 6 0.001534958 0.001066630 0.000616238 19 1 -0.001097495 -0.000083499 0.000894784 20 1 0.001029055 -0.000760735 0.000573797 21 1 -0.000117439 -0.000248142 -0.001387477 22 6 0.000587868 0.000547105 0.001569672 23 6 0.001055280 -0.004134766 -0.004788168 24 8 -0.001058847 0.001114006 0.001427391 25 1 0.001767958 -0.001268024 0.000959299 26 1 -0.000737208 -0.000416458 0.000374457 27 1 -0.000344152 0.001856586 0.000167019 28 6 -0.001301603 -0.000706513 0.001796306 29 6 0.001095529 0.000038465 -0.000564108 30 6 0.000463985 -0.000107067 -0.000486333 31 6 -0.000453750 -0.000448506 0.000353375 32 6 -0.001146538 -0.000355303 0.000569427 33 6 -0.000275153 -0.000640761 0.000087676 34 1 0.000265304 0.001039491 0.000197705 35 1 0.000817673 0.000349062 -0.000549373 36 8 -0.000176357 0.000401023 0.000209787 37 6 0.000007403 0.000792471 0.000274531 38 8 -0.000103969 0.000288282 0.000138373 39 1 0.000961763 -0.000868871 0.000823082 40 1 -0.000810641 -0.000233069 -0.001265364 41 1 -0.000676056 -0.000158316 0.000493860 42 1 0.003284062 0.001182289 -0.003420690 43 1 0.000361805 0.000085202 -0.000825581 44 1 -0.000693715 0.000099819 -0.001038399 45 1 -0.001036162 -0.000039575 0.000125274 46 1 -0.000420380 -0.000157471 0.000981490 47 1 -0.002258988 -0.000244722 0.000420814 48 1 -0.000266504 0.001438462 -0.001215028 ------------------------------------------------------------------- Cartesian Forces: Max 0.004788168 RMS 0.001212193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004760841 RMS 0.000717050 Search for a local minimum. Step number 5 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.32D-03 DEPred=-1.70D-03 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 4.14D-01 DXNew= 1.9888D+00 1.2406D+00 Trust test= 7.78D-01 RLast= 4.14D-01 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00391 0.00509 0.00731 0.00908 0.00918 Eigenvalues --- 0.01014 0.01187 0.01255 0.01450 0.01460 Eigenvalues --- 0.01727 0.01816 0.01895 0.02223 0.02541 Eigenvalues --- 0.02729 0.02792 0.02809 0.02810 0.02815 Eigenvalues --- 0.02818 0.02819 0.02846 0.02861 0.02864 Eigenvalues --- 0.02866 0.02868 0.02868 0.02889 0.03062 Eigenvalues --- 0.03087 0.03272 0.03371 0.03830 0.04154 Eigenvalues --- 0.04729 0.05145 0.05373 0.05811 0.06110 Eigenvalues --- 0.06799 0.06836 0.07410 0.07449 0.07524 Eigenvalues --- 0.07575 0.09389 0.09723 0.09964 0.10259 Eigenvalues --- 0.10890 0.11795 0.12066 0.13644 0.15915 Eigenvalues --- 0.15963 0.15990 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16059 Eigenvalues --- 0.16301 0.19465 0.20954 0.21837 0.22001 Eigenvalues --- 0.22407 0.22600 0.22608 0.23362 0.23623 Eigenvalues --- 0.23802 0.24038 0.24482 0.24629 0.24860 Eigenvalues --- 0.24936 0.24987 0.24994 0.24998 0.25054 Eigenvalues --- 0.27640 0.28440 0.28975 0.30430 0.30839 Eigenvalues --- 0.31525 0.31638 0.31693 0.31744 0.31885 Eigenvalues --- 0.32002 0.32114 0.32130 0.32156 0.32169 Eigenvalues --- 0.32237 0.32385 0.32803 0.33249 0.33281 Eigenvalues --- 0.33334 0.33355 0.33376 0.33484 0.33577 Eigenvalues --- 0.33596 0.35346 0.37731 0.38049 0.39657 Eigenvalues --- 0.40498 0.42774 0.45431 0.46976 0.48741 Eigenvalues --- 0.50018 0.50446 0.50985 0.51155 0.52451 Eigenvalues --- 0.53007 0.54402 0.55776 0.56015 0.56478 Eigenvalues --- 0.56834 0.56986 0.57118 0.57849 0.63319 Eigenvalues --- 0.74099 0.99843 1.00588 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.46269707D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.90578 0.09422 Iteration 1 RMS(Cart)= 0.08040444 RMS(Int)= 0.00132307 Iteration 2 RMS(Cart)= 0.00294199 RMS(Int)= 0.00020819 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00020819 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81316 0.00179 0.00028 0.00598 0.00605 2.81921 R2 2.90837 -0.00228 -0.00079 -0.00224 -0.00337 2.90500 R3 2.07530 -0.00194 -0.00077 -0.00210 -0.00288 2.07242 R4 2.07918 -0.00087 -0.00026 -0.00139 -0.00165 2.07753 R5 2.72177 -0.00076 -0.00025 0.00014 -0.00020 2.72157 R6 2.58368 -0.00127 0.00052 -0.00442 -0.00405 2.57963 R7 2.65554 -0.00049 0.00038 -0.00275 -0.00238 2.65316 R8 2.69347 -0.00109 0.00059 -0.00506 -0.00438 2.68908 R9 2.62469 0.00050 0.00035 -0.00086 -0.00051 2.62418 R10 2.05710 -0.00108 -0.00040 -0.00118 -0.00158 2.05552 R11 2.66469 -0.00060 0.00034 -0.00270 -0.00234 2.66235 R12 2.05623 -0.00104 -0.00041 -0.00103 -0.00144 2.05479 R13 2.62743 0.00043 0.00032 -0.00086 -0.00053 2.62689 R14 2.05683 -0.00125 -0.00045 -0.00145 -0.00190 2.05493 R15 2.64198 -0.00026 0.00042 -0.00263 -0.00220 2.63978 R16 2.05652 -0.00090 -0.00033 -0.00102 -0.00135 2.05518 R17 2.61356 -0.00141 -0.00049 0.00013 -0.00021 2.61335 R18 2.61688 -0.00081 -0.00065 0.00192 0.00127 2.61815 R19 1.91608 -0.00476 -0.00101 -0.00661 -0.00762 1.90847 R20 2.82712 0.00168 0.00084 -0.00123 -0.00017 2.82695 R21 2.81173 0.00142 0.00070 -0.00062 0.00035 2.81208 R22 2.08045 -0.00147 -0.00050 -0.00204 -0.00254 2.07791 R23 2.89103 0.00138 0.00011 0.00401 0.00412 2.89515 R24 2.80902 0.00003 0.00012 -0.00194 -0.00172 2.80730 R25 2.59814 -0.00161 0.00060 -0.00637 -0.00564 2.59250 R26 2.07707 0.00042 -0.00019 0.00244 0.00225 2.07931 R27 2.91082 -0.00010 0.00000 -0.00138 -0.00139 2.90942 R28 2.31379 0.00063 0.00010 0.00009 0.00019 2.31398 R29 2.58697 -0.00321 -0.00012 -0.00596 -0.00621 2.58076 R30 2.75933 -0.00036 -0.00022 0.00019 -0.00002 2.75931 R31 2.76768 0.00065 0.00020 0.00149 0.00160 2.76928 R32 2.07325 -0.00139 -0.00050 -0.00177 -0.00226 2.07098 R33 2.06604 -0.00127 -0.00039 -0.00193 -0.00232 2.06373 R34 2.07321 -0.00126 -0.00046 -0.00151 -0.00198 2.07123 R35 2.90872 -0.00174 -0.00054 -0.00148 -0.00194 2.90677 R36 2.06614 -0.00226 -0.00069 -0.00355 -0.00424 2.06191 R37 2.08404 -0.00018 -0.00020 0.00053 0.00033 2.08437 R38 2.30689 0.00113 -0.00002 0.00120 0.00118 2.30806 R39 2.67105 -0.00008 0.00002 -0.00034 -0.00033 2.67073 R40 2.63519 0.00039 0.00069 -0.00278 -0.00209 2.63310 R41 2.60346 0.00002 0.00051 -0.00248 -0.00197 2.60149 R42 2.05378 -0.00084 -0.00034 -0.00078 -0.00112 2.05266 R43 2.63446 0.00068 0.00023 0.00012 0.00034 2.63481 R44 2.59654 0.00012 0.00014 -0.00043 -0.00029 2.59625 R45 2.60620 -0.00012 0.00053 -0.00282 -0.00229 2.60391 R46 2.59408 0.00030 0.00021 -0.00042 -0.00020 2.59388 R47 2.66074 0.00013 0.00009 -0.00034 -0.00025 2.66049 R48 2.05229 -0.00104 -0.00041 -0.00105 -0.00145 2.05084 R49 2.05523 -0.00108 -0.00035 -0.00145 -0.00180 2.05343 R50 2.70855 -0.00005 0.00003 -0.00043 -0.00040 2.70815 R51 2.70647 -0.00015 0.00012 -0.00112 -0.00101 2.70547 R52 2.07659 -0.00151 -0.00058 -0.00180 -0.00238 2.07421 R53 2.07665 -0.00149 -0.00056 -0.00183 -0.00238 2.07427 A1 1.96354 0.00071 -0.00028 0.01417 0.01230 1.97585 A2 1.94314 0.00071 0.00071 -0.00311 -0.00207 1.94107 A3 1.91192 0.00033 0.00118 0.00427 0.00611 1.91803 A4 1.87680 -0.00098 -0.00042 -0.00767 -0.00742 1.86938 A5 1.89747 -0.00107 -0.00122 -0.00696 -0.00801 1.88945 A6 1.86785 0.00021 -0.00005 -0.00176 -0.00205 1.86580 A7 2.28534 -0.00019 0.00107 -0.01058 -0.00882 2.27652 A8 2.12598 0.00043 -0.00092 0.01198 0.01022 2.13620 A9 1.87100 -0.00025 -0.00013 -0.00148 -0.00146 1.86954 A10 2.34675 -0.00031 0.00023 -0.00273 -0.00240 2.34436 A11 1.86166 -0.00008 -0.00017 0.00168 0.00137 1.86303 A12 2.07477 0.00038 -0.00006 0.00104 0.00102 2.07580 A13 2.07725 0.00006 0.00014 -0.00019 -0.00008 2.07717 A14 2.10252 0.00003 -0.00005 0.00032 0.00029 2.10281 A15 2.10340 -0.00008 -0.00009 -0.00013 -0.00021 2.10319 A16 2.11430 -0.00035 -0.00010 -0.00067 -0.00077 2.11354 A17 2.08755 0.00023 0.00005 0.00069 0.00074 2.08829 A18 2.08133 0.00012 0.00005 -0.00002 0.00003 2.08136 A19 2.11635 -0.00005 0.00005 -0.00022 -0.00016 2.11619 A20 2.08438 -0.00001 0.00007 -0.00061 -0.00054 2.08384 A21 2.08246 0.00007 -0.00012 0.00083 0.00070 2.08315 A22 2.05049 0.00015 0.00009 0.00014 0.00025 2.05074 A23 2.11517 -0.00005 -0.00013 0.00050 0.00036 2.11553 A24 2.11753 -0.00010 0.00004 -0.00064 -0.00060 2.11692 A25 2.13319 -0.00019 -0.00013 -0.00010 -0.00027 2.13292 A26 1.87312 0.00029 0.00004 0.00050 0.00061 1.87373 A27 2.27684 -0.00009 0.00009 -0.00040 -0.00034 2.27650 A28 1.90342 -0.00029 0.00016 -0.00244 -0.00241 1.90101 A29 2.20164 0.00012 -0.00016 0.00098 0.00072 2.20237 A30 2.17640 0.00014 0.00008 -0.00008 -0.00008 2.17632 A31 1.91556 0.00034 0.00010 0.00179 0.00190 1.91746 A32 2.23202 -0.00084 -0.00061 0.00006 -0.00101 2.23100 A33 2.13496 0.00051 0.00054 -0.00204 -0.00106 2.13390 A34 1.90842 -0.00012 0.00018 0.00124 0.00119 1.90962 A35 1.92244 0.00047 0.00035 -0.00302 -0.00278 1.91966 A36 1.91204 -0.00039 0.00051 0.00164 0.00237 1.91441 A37 1.87294 -0.00056 -0.00115 -0.00289 -0.00393 1.86901 A38 1.95980 0.00161 0.00161 0.00819 0.00977 1.96958 A39 1.88775 -0.00102 -0.00156 -0.00548 -0.00707 1.88067 A40 2.19097 0.00038 -0.00091 0.01298 0.01060 2.20157 A41 2.03684 0.00077 -0.00016 0.01163 0.01079 2.04763 A42 2.02503 -0.00106 -0.00030 -0.00382 -0.00502 2.02001 A43 2.02310 -0.00019 -0.00116 0.01189 0.00999 2.03309 A44 1.84827 0.00049 0.00015 0.00182 0.00229 1.85055 A45 2.00684 -0.00186 -0.00042 -0.01030 -0.01063 1.99621 A46 1.85073 -0.00015 -0.00061 -0.00171 -0.00229 1.84843 A47 1.88714 0.00160 0.00197 -0.00569 -0.00329 1.88384 A48 1.83074 0.00022 0.00007 0.00435 0.00435 1.83509 A49 2.17682 0.00118 0.00043 0.00231 0.00296 2.17978 A50 1.94793 -0.00129 -0.00032 -0.00451 -0.00483 1.94310 A51 2.15775 0.00012 -0.00023 0.00151 0.00150 2.15925 A52 2.07285 -0.00078 -0.00002 -0.00389 -0.00380 2.06905 A53 2.08720 -0.00034 -0.00016 0.00157 0.00120 2.08840 A54 2.12262 0.00111 0.00015 0.00246 0.00271 2.12533 A55 1.92886 0.00043 0.00010 0.00250 0.00260 1.93146 A56 1.91124 -0.00117 -0.00049 -0.00562 -0.00611 1.90512 A57 1.92585 0.00107 0.00058 0.00429 0.00486 1.93071 A58 1.90749 0.00012 0.00008 -0.00115 -0.00107 1.90641 A59 1.88413 -0.00048 -0.00017 -0.00048 -0.00066 1.88347 A60 1.90590 0.00003 -0.00009 0.00050 0.00042 1.90632 A61 1.93433 0.00181 0.00054 0.01002 0.01063 1.94496 A62 1.91430 -0.00027 -0.00013 -0.00270 -0.00281 1.91149 A63 1.94284 0.00018 0.00038 0.00474 0.00507 1.94791 A64 1.86812 -0.00117 -0.00049 -0.00843 -0.00886 1.85926 A65 1.92578 -0.00090 -0.00025 -0.00344 -0.00385 1.92194 A66 1.87602 0.00025 -0.00011 -0.00109 -0.00121 1.87480 A67 1.98627 -0.00090 -0.00048 -0.00264 -0.00308 1.98319 A68 2.17040 0.00043 -0.00042 0.00284 0.00230 2.17270 A69 2.12639 0.00045 0.00029 -0.00063 -0.00044 2.12594 A70 2.08797 -0.00063 0.00033 -0.00413 -0.00380 2.08417 A71 2.09211 0.00072 -0.00039 0.00492 0.00453 2.09664 A72 2.10204 -0.00009 0.00003 -0.00061 -0.00058 2.10146 A73 2.04330 -0.00012 -0.00015 0.00024 0.00009 2.04339 A74 2.12253 0.00017 0.00043 -0.00116 -0.00073 2.12180 A75 2.11720 -0.00006 -0.00029 0.00098 0.00069 2.11789 A76 2.13255 0.00019 0.00014 0.00012 0.00027 2.13281 A77 2.23645 -0.00004 -0.00016 0.00031 0.00015 2.23660 A78 1.91412 -0.00016 0.00002 -0.00042 -0.00041 1.91372 A79 2.12425 -0.00009 0.00000 -0.00035 -0.00035 2.12390 A80 1.91624 -0.00006 -0.00004 0.00030 0.00026 1.91650 A81 2.24269 0.00015 0.00004 0.00006 0.00010 2.24278 A82 2.03804 -0.00018 -0.00015 0.00002 -0.00013 2.03791 A83 2.12010 0.00004 -0.00002 0.00016 0.00014 2.12024 A84 2.12490 0.00013 0.00017 -0.00016 0.00000 2.12490 A85 2.12606 0.00028 0.00012 0.00059 0.00071 2.12677 A86 2.07864 0.00000 -0.00001 0.00024 0.00023 2.07887 A87 2.07806 -0.00028 -0.00010 -0.00096 -0.00107 2.07700 A88 1.85243 -0.00012 -0.00003 -0.00050 -0.00053 1.85191 A89 1.88877 0.00028 0.00011 0.00050 0.00060 1.88938 A90 1.90887 0.00003 0.00003 0.00040 0.00044 1.90931 A91 1.90921 0.00001 0.00007 0.00036 0.00043 1.90964 A92 1.91092 -0.00005 -0.00003 0.00012 0.00009 1.91101 A93 1.90966 0.00005 0.00001 0.00088 0.00090 1.91056 A94 1.93578 -0.00030 -0.00018 -0.00220 -0.00238 1.93340 A95 1.85320 0.00005 -0.00006 0.00013 0.00007 1.85328 D1 -2.79371 -0.00044 0.00511 -0.07633 -0.07146 -2.86517 D2 0.39862 -0.00014 0.00443 -0.07386 -0.06977 0.32885 D3 -0.68555 -0.00069 0.00489 -0.07850 -0.07389 -0.75945 D4 2.50678 -0.00039 0.00421 -0.07603 -0.07220 2.43457 D5 1.37692 0.00021 0.00603 -0.07987 -0.07383 1.30309 D6 -1.71393 0.00051 0.00536 -0.07740 -0.07214 -1.78608 D7 -0.53480 0.00077 -0.00742 0.11182 0.10421 -0.43060 D8 -2.58110 0.00073 -0.00610 0.10590 0.09971 -2.48139 D9 1.68951 0.00114 -0.00606 0.10489 0.09860 1.78811 D10 -2.68062 0.00010 -0.00784 0.11195 0.10411 -2.57651 D11 1.55627 0.00006 -0.00653 0.10603 0.09962 1.65589 D12 -0.45631 0.00046 -0.00648 0.10502 0.09850 -0.35780 D13 1.58601 0.00091 -0.00696 0.12161 0.11437 1.70038 D14 -0.46029 0.00087 -0.00565 0.11570 0.10988 -0.35042 D15 -2.47287 0.00128 -0.00560 0.11469 0.10876 -2.36411 D16 0.04336 0.00032 -0.00052 0.00583 0.00529 0.04865 D17 -3.10110 0.00038 -0.00003 0.00507 0.00506 -3.09604 D18 3.13982 0.00006 0.00007 0.00398 0.00411 -3.13926 D19 -0.00464 0.00012 0.00056 0.00323 0.00388 -0.00076 D20 3.10776 -0.00049 0.00013 -0.00924 -0.00912 3.09863 D21 -0.07233 -0.00038 0.00119 -0.01504 -0.01387 -0.08620 D22 0.00628 -0.00024 -0.00044 -0.00694 -0.00749 -0.00121 D23 3.10938 -0.00014 0.00062 -0.01273 -0.01224 3.09714 D24 3.13445 -0.00002 0.00048 -0.00220 -0.00170 3.13275 D25 -0.00129 -0.00001 0.00034 -0.00184 -0.00147 -0.00277 D26 -0.00401 -0.00008 -0.00006 -0.00138 -0.00145 -0.00546 D27 -3.13975 -0.00007 -0.00019 -0.00102 -0.00122 -3.14097 D28 -3.13297 0.00001 -0.00037 0.00160 0.00121 -3.13176 D29 0.00131 0.00004 -0.00046 0.00161 0.00111 0.00243 D30 0.00629 0.00006 0.00002 0.00098 0.00102 0.00730 D31 3.14057 0.00009 -0.00006 0.00099 0.00092 3.14149 D32 0.00103 0.00003 0.00004 0.00049 0.00054 0.00156 D33 -3.13874 0.00002 0.00000 0.00028 0.00028 -3.13846 D34 3.13676 0.00002 0.00018 0.00013 0.00031 3.13707 D35 -0.00300 0.00001 0.00013 -0.00008 0.00005 -0.00295 D36 -0.00001 0.00004 0.00001 0.00089 0.00090 0.00088 D37 -3.14011 0.00000 0.00000 0.00014 0.00014 -3.13997 D38 3.13976 0.00005 0.00005 0.00110 0.00115 3.14091 D39 -0.00034 0.00001 0.00005 0.00035 0.00040 0.00006 D40 0.00205 -0.00006 -0.00004 -0.00129 -0.00133 0.00073 D41 -3.14106 -0.00004 0.00003 -0.00050 -0.00047 -3.14153 D42 -3.14104 -0.00002 -0.00003 -0.00054 -0.00057 3.14157 D43 -0.00097 0.00000 0.00003 0.00025 0.00029 -0.00068 D44 -0.00522 0.00001 0.00002 0.00036 0.00038 -0.00484 D45 -3.13765 -0.00003 0.00014 0.00034 0.00049 -3.13715 D46 3.13789 -0.00001 -0.00004 -0.00043 -0.00048 3.13741 D47 0.00547 -0.00005 0.00007 -0.00045 -0.00037 0.00510 D48 0.00248 -0.00019 0.00020 -0.00587 -0.00568 -0.00321 D49 -3.07817 0.00046 -0.00147 0.02147 0.02006 -3.05812 D50 3.13595 -0.00016 0.00010 -0.00586 -0.00579 3.13016 D51 0.05530 0.00049 -0.00157 0.02148 0.01995 0.07524 D52 -0.00558 0.00028 0.00016 0.00814 0.00838 0.00280 D53 -3.11122 0.00022 -0.00082 0.01350 0.01282 -3.09840 D54 3.07616 -0.00036 0.00179 -0.01866 -0.01685 3.05931 D55 -0.02948 -0.00042 0.00081 -0.01330 -0.01241 -0.04190 D56 -0.10903 0.00077 -0.00323 0.06072 0.05743 -0.05159 D57 1.94510 0.00029 -0.00432 0.05616 0.05173 1.99684 D58 -2.26367 -0.00091 -0.00571 0.04861 0.04283 -2.22084 D59 2.98969 0.00088 -0.00205 0.05435 0.05221 3.04190 D60 -1.23937 0.00040 -0.00314 0.04979 0.04651 -1.19285 D61 0.83505 -0.00080 -0.00453 0.04224 0.03761 0.87266 D62 -0.07325 -0.00011 -0.00029 -0.01417 -0.01447 -0.08772 D63 -2.94111 -0.00033 0.00518 -0.10547 -0.10086 -3.04197 D64 -2.15819 -0.00029 -0.00014 -0.00957 -0.00954 -2.16773 D65 1.25713 -0.00051 0.00533 -0.10087 -0.09593 1.16121 D66 2.05288 0.00039 0.00159 -0.00575 -0.00399 2.04889 D67 -0.81498 0.00017 0.00706 -0.09705 -0.09038 -0.90535 D68 1.04959 0.00026 0.00094 -0.00349 -0.00258 1.04701 D69 -2.04251 0.00022 0.00143 -0.00769 -0.00628 -2.04879 D70 -1.07448 -0.00039 -0.00077 -0.01171 -0.01243 -1.08691 D71 2.11661 -0.00043 -0.00028 -0.01590 -0.01614 2.10047 D72 -3.13785 0.00000 0.00072 -0.00949 -0.00880 3.13653 D73 0.05323 -0.00004 0.00121 -0.01368 -0.01250 0.04073 D74 0.40401 -0.00055 0.00544 -0.06951 -0.06422 0.33978 D75 2.44894 -0.00014 0.00455 -0.06161 -0.05720 2.39174 D76 -1.87852 0.00074 0.00520 -0.05996 -0.05476 -1.93328 D77 -3.00968 -0.00008 0.00002 0.02336 0.02312 -2.98656 D78 -0.96475 0.00033 -0.00086 0.03126 0.03015 -0.93460 D79 0.99098 0.00121 -0.00021 0.03291 0.03259 1.02357 D80 2.69008 -0.00029 -0.00709 0.04597 0.03890 2.72898 D81 -0.43482 0.00112 0.00274 0.07467 0.07739 -0.35743 D82 -0.20419 -0.00069 -0.00203 -0.03894 -0.04066 -0.24485 D83 2.95410 0.00073 0.00781 -0.01024 -0.00217 2.95193 D84 0.01385 -0.00032 -0.00464 -0.00045 -0.00478 0.00907 D85 3.11677 0.00000 0.00516 -0.01975 -0.01418 3.10259 D86 2.30526 -0.00071 -0.00483 0.00222 -0.00283 2.30243 D87 -0.87501 -0.00039 0.00497 -0.01708 -0.01222 -0.88723 D88 -2.00880 -0.00010 -0.00465 -0.00012 -0.00481 -2.01361 D89 1.09412 0.00022 0.00516 -0.01941 -0.01420 1.07991 D90 -3.10435 -0.00007 -0.00555 0.01124 0.00554 -3.09882 D91 0.00322 -0.00009 -0.00656 0.01623 0.00954 0.01276 D92 -0.00094 0.00028 0.00409 -0.00779 -0.00368 -0.00462 D93 3.10663 0.00025 0.00309 -0.00280 0.00032 3.10695 D94 0.99343 0.00025 -0.00079 0.01090 0.01013 1.00356 D95 3.09565 -0.00008 -0.00094 0.00744 0.00651 3.10217 D96 -1.08916 -0.00012 -0.00100 0.00717 0.00617 -1.08299 D97 -2.11342 0.00031 0.00025 0.00583 0.00608 -2.10735 D98 -0.01120 -0.00003 0.00010 0.00237 0.00246 -0.00874 D99 2.08717 -0.00006 0.00003 0.00210 0.00211 2.08928 D100 0.78441 0.00036 0.00403 -0.02153 -0.01764 0.76677 D101 2.84333 -0.00016 0.00368 -0.02750 -0.02387 2.81946 D102 -1.36594 0.00009 0.00369 -0.02763 -0.02403 -1.38997 D103 -2.39221 0.00029 0.00298 -0.01652 -0.01364 -2.40584 D104 -0.33328 -0.00022 0.00263 -0.02249 -0.01987 -0.35315 D105 1.74063 0.00003 0.00264 -0.02262 -0.02003 1.72060 D106 -0.67018 0.00056 0.00119 0.03369 0.03484 -0.63534 D107 2.45519 -0.00081 -0.00842 0.00584 -0.00246 2.45273 D108 -2.75702 0.00058 0.00135 0.03643 0.03769 -2.71933 D109 0.36835 -0.00080 -0.00827 0.00858 0.00039 0.36874 D110 1.48997 0.00143 0.00188 0.04433 0.04610 1.53607 D111 -1.66784 0.00005 -0.00773 0.01648 0.00880 -1.65904 D112 -3.10239 -0.00014 0.00031 -0.00611 -0.00580 -3.10819 D113 0.02048 -0.00008 -0.00007 -0.00219 -0.00225 0.01824 D114 -0.01058 -0.00008 -0.00020 -0.00174 -0.00194 -0.01252 D115 3.11230 -0.00002 -0.00058 0.00219 0.00161 3.11391 D116 3.08827 0.00013 -0.00032 0.00683 0.00652 3.09479 D117 -0.08484 0.00006 0.00025 0.00184 0.00209 -0.08274 D118 -0.00342 0.00010 0.00017 0.00270 0.00287 -0.00055 D119 3.10665 0.00004 0.00074 -0.00229 -0.00155 3.10510 D120 0.01604 0.00002 -0.00001 0.00083 0.00082 0.01687 D121 -3.13854 0.00004 0.00005 0.00124 0.00129 -3.13725 D122 -3.10689 -0.00004 0.00036 -0.00306 -0.00270 -3.10959 D123 0.02171 -0.00002 0.00042 -0.00265 -0.00223 0.01948 D124 -0.00751 0.00001 0.00027 -0.00084 -0.00057 -0.00808 D125 3.13054 0.00004 0.00021 0.00010 0.00031 3.13085 D126 -3.13825 0.00000 0.00022 -0.00118 -0.00096 -3.13921 D127 -0.00020 0.00002 0.00016 -0.00025 -0.00009 -0.00028 D128 -3.12875 -0.00003 -0.00014 -0.00067 -0.00081 -3.12956 D129 0.00117 -0.00001 -0.00009 -0.00030 -0.00039 0.00078 D130 -0.00678 0.00001 -0.00030 0.00165 0.00135 -0.00544 D131 -3.13043 -0.00001 -0.00024 0.00100 0.00076 -3.12967 D132 3.13907 -0.00002 -0.00023 0.00052 0.00029 3.13936 D133 0.01542 -0.00003 -0.00017 -0.00012 -0.00029 0.01512 D134 -0.00086 -0.00002 -0.00017 0.00069 0.00052 -0.00034 D135 3.13688 0.00000 -0.00023 0.00170 0.00147 3.13835 D136 0.01205 -0.00007 0.00009 -0.00258 -0.00250 0.00955 D137 -3.09803 -0.00001 -0.00048 0.00238 0.00190 -3.09614 D138 3.13565 -0.00005 0.00002 -0.00193 -0.00191 3.13373 D139 0.02556 0.00000 -0.00055 0.00303 0.00248 0.02805 D140 0.00158 0.00002 0.00011 -0.00087 -0.00075 0.00082 D141 2.08217 0.00013 0.00016 -0.00019 -0.00004 2.08213 D142 -2.07770 -0.00021 0.00000 -0.00243 -0.00243 -2.08013 D143 -0.00169 0.00000 -0.00002 0.00072 0.00070 -0.00099 D144 -2.08099 -0.00017 -0.00010 -0.00013 -0.00023 -2.08122 D145 2.07730 0.00020 0.00013 0.00195 0.00209 2.07938 Item Value Threshold Converged? Maximum Force 0.004761 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.389010 0.001800 NO RMS Displacement 0.079977 0.001200 NO Predicted change in Energy=-7.700106D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054833 0.312133 0.024024 2 6 0 0.033576 0.147101 1.506578 3 6 0 1.116171 0.022434 2.448174 4 6 0 2.515846 0.057868 2.343988 5 6 0 3.280768 -0.091366 3.493329 6 6 0 2.674898 -0.278151 4.751463 7 6 0 1.292057 -0.320679 4.886730 8 6 0 0.525795 -0.172149 3.728223 9 7 0 -0.846213 -0.166715 3.554896 10 6 0 -1.128681 0.028581 2.212664 11 6 0 -2.529413 0.139350 1.699271 12 7 0 -2.499895 0.481778 0.251417 13 6 0 -1.288472 0.788760 -0.551763 14 1 0 -1.416239 0.255903 -1.505938 15 6 0 -1.328376 2.283754 -0.917509 16 8 0 -0.391929 3.061933 -0.787422 17 7 0 -2.529990 2.628807 -1.467176 18 6 0 -2.719828 4.002834 -1.923351 19 1 0 -1.962048 4.271240 -2.668173 20 1 0 -3.712136 4.098518 -2.369221 21 1 0 -2.631725 4.703517 -1.085138 22 6 0 -3.575849 1.613693 -1.619630 23 6 0 -3.700846 0.741508 -0.358787 24 8 0 -4.786229 0.379247 0.068376 25 1 0 -4.541638 2.102846 -1.755681 26 1 0 -3.399776 0.978790 -2.504224 27 1 0 -3.041343 -0.829389 1.791773 28 6 0 -3.306692 1.160317 2.536308 29 6 0 -2.853517 2.497630 2.596370 30 6 0 -3.564602 3.364992 3.394623 31 6 0 -4.673052 2.954805 4.134283 32 6 0 -5.125482 1.653739 4.099256 33 6 0 -4.418087 0.758527 3.274458 34 1 0 -4.769031 -0.266077 3.186232 35 1 0 -5.995215 1.340652 4.667869 36 8 0 -5.176296 4.015659 4.845211 37 6 0 -4.340168 5.136610 4.531994 38 8 0 -3.331296 4.700967 3.614348 39 1 0 -4.945673 5.923532 4.064134 40 1 0 -3.864927 5.505153 5.450237 41 1 0 -1.974433 2.825313 2.048913 42 1 0 -1.539937 -0.214491 4.287286 43 1 0 0.825011 -0.464836 5.858254 44 1 0 3.300545 -0.390528 5.633749 45 1 0 4.365583 -0.062648 3.424993 46 1 0 2.993679 0.205751 1.378084 47 1 0 0.814389 1.041059 -0.283296 48 1 0 0.315604 -0.642441 -0.454964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491862 0.000000 3 C 2.662117 1.440194 0.000000 4 C 3.391676 2.621237 1.403994 0.000000 5 C 4.754528 3.814224 2.406403 1.388655 0.000000 6 C 5.437081 4.205556 2.797341 2.436010 1.408854 7 C 5.057379 3.637035 2.468849 2.847191 2.439082 8 C 3.765292 2.297806 1.423001 2.435019 2.766148 9 N 3.675354 2.251247 2.260876 3.580526 4.128127 10 C 2.504247 1.365081 2.257181 3.647009 4.593226 11 C 3.084579 2.570234 3.723548 5.086937 6.085234 12 N 2.570432 2.847088 4.255899 5.451257 6.652409 13 C 1.537261 2.529091 3.920355 4.836569 6.165658 14 H 2.123205 3.345004 4.701342 5.506582 6.868416 15 C 2.585931 3.506621 4.734681 5.510895 6.807414 16 O 2.901628 3.733596 4.688497 5.223532 6.461952 17 N 3.777826 4.644777 5.951273 6.826065 8.109924 18 C 5.011216 5.849130 7.047603 7.822098 9.061459 19 H 5.195216 6.198353 7.328356 7.932578 9.191494 20 H 5.852725 6.683253 7.945710 8.793688 10.041182 21 H 5.266127 5.880625 6.960141 7.735532 8.883178 22 C 4.192554 4.995199 6.410475 7.432335 8.721397 23 C 3.799478 4.216493 5.621366 6.813194 8.017194 24 O 4.841730 5.035160 6.374095 7.655193 8.776572 25 H 5.244192 5.949778 7.349240 8.414113 9.672472 26 H 4.332527 5.344730 6.770129 7.703754 9.041323 27 H 3.743569 3.238826 4.294344 5.654601 6.588555 28 C 4.281452 3.639277 4.567741 5.929108 6.773272 29 C 4.455543 3.879168 4.680490 5.903066 6.718399 30 C 5.812159 5.183283 5.829073 7.000910 7.669109 31 C 6.799326 6.077860 6.704988 7.954725 8.541266 32 C 6.726298 5.967229 6.659239 8.001103 8.606833 33 C 5.547216 4.828721 5.643810 7.031082 7.748715 34 H 5.796857 5.104605 5.938314 7.340555 8.057549 35 H 7.695857 6.911197 7.565484 8.915386 9.459073 36 O 8.020265 7.297601 7.828587 9.004958 9.498272 37 C 7.931797 7.292323 7.763294 8.808286 9.299958 38 O 6.604405 6.041752 6.559619 7.573721 8.167037 39 H 8.533191 8.043704 8.612795 9.645682 10.206819 40 H 8.472058 7.710999 7.992742 8.946282 9.285013 41 H 3.812371 3.391025 4.191345 5.282842 6.181463 42 H 4.582142 3.215436 3.239348 4.505547 4.887199 43 H 5.935915 4.465190 3.457000 3.934744 3.429736 44 H 6.519002 5.291094 3.884573 3.411648 2.161316 45 H 5.503601 4.742426 3.394126 2.145840 1.087345 46 H 3.237532 2.963471 2.168810 1.087734 2.155217 47 H 1.096679 2.147668 2.930802 3.280890 4.650624 48 H 1.099383 2.133204 3.084020 3.628447 4.968389 6 7 8 9 10 6 C 0.000000 7 C 1.390092 0.000000 8 C 2.382624 1.396909 0.000000 9 N 3.720539 2.523823 1.382924 0.000000 10 C 4.583317 3.623890 2.252666 1.385465 0.000000 11 C 6.047730 4.997515 3.680758 2.523922 1.495959 12 N 6.899738 6.042265 4.655170 3.750757 2.435592 13 C 6.706027 6.121045 4.746914 4.239477 2.871491 14 H 7.495178 6.966601 5.599212 5.110340 3.736626 15 C 7.397756 6.880329 5.572453 5.122468 3.863116 16 O 7.158270 6.817175 5.629614 5.430125 4.329498 17 N 8.614682 7.979952 6.646454 5.989262 4.718694 18 C 9.590779 9.009172 7.739822 7.134897 5.952568 19 H 9.861502 9.420800 8.175999 7.724449 6.520524 20 H 10.519200 9.860024 8.566066 7.842250 6.650737 21 H 9.329694 8.735092 7.543905 6.959679 5.915207 22 C 9.123691 8.352905 6.972249 6.115266 4.815360 23 C 8.234347 7.319342 5.950035 4.928561 3.706300 24 O 8.833566 7.787939 6.474266 5.289388 4.254245 25 H 10.004522 9.166630 7.805620 6.856333 5.630153 26 H 9.546023 8.850317 7.455076 6.674263 5.320696 27 H 6.460576 5.349383 4.111725 2.892462 2.138115 28 C 6.538770 5.372738 4.228958 2.975313 2.475743 29 C 6.550783 5.511297 4.452928 3.470847 3.036197 30 C 7.351521 6.276757 5.417933 4.459628 4.296787 31 C 8.051415 6.846714 6.080357 4.972351 4.981764 32 C 8.062474 6.760417 5.950501 4.682150 4.709011 33 C 7.318926 6.030742 5.051142 3.700406 3.532764 34 H 7.606719 6.295352 5.323323 3.941356 3.779789 35 H 8.820338 7.477449 6.759813 5.479333 5.606488 36 O 8.949125 7.787499 7.162349 6.156849 6.261811 37 C 8.864476 7.850464 7.246141 6.425550 6.464124 38 O 7.884098 6.943434 6.215897 5.465666 5.352329 39 H 9.849182 8.864316 8.197995 7.359077 7.262769 40 H 8.758093 7.800791 7.380754 6.698883 6.925443 41 H 6.208989 5.349806 4.249235 3.534557 2.926401 42 H 4.240795 2.896687 2.140466 1.009917 2.128913 43 H 2.163774 1.087553 2.170766 2.861350 4.165417 44 H 1.087424 2.144048 3.373122 4.644063 5.612264 45 H 2.159718 3.413184 3.853299 5.214453 5.627167 46 H 3.422788 3.934876 3.428763 4.429674 4.209723 47 H 5.527260 5.367650 4.200886 4.352933 3.321212 48 H 5.727640 5.439732 4.214785 4.201798 3.106843 11 12 13 14 15 11 C 0.000000 12 N 1.488088 0.000000 13 C 2.651192 1.485558 0.000000 14 H 3.395012 2.076928 1.100324 0.000000 15 C 3.590054 2.446622 1.539600 2.113326 0.000000 16 O 4.392490 3.489973 2.454922 3.072342 1.224508 17 N 4.027876 2.750310 2.401067 2.621567 1.365677 18 C 5.299637 4.144372 3.776282 3.989118 2.429629 19 H 6.038955 4.813866 4.130444 4.215641 2.723319 20 H 5.798833 4.627967 4.486848 4.558737 3.329137 21 H 5.347432 4.430219 4.173026 4.629876 2.753557 22 C 3.779393 2.437155 2.655739 2.553514 2.448079 23 C 2.443451 1.371893 2.420541 2.602152 2.884321 24 O 2.794743 2.295939 3.575832 3.721627 4.068889 25 H 4.454330 3.290140 3.709358 3.638913 3.325705 26 H 4.373963 2.941150 2.881982 2.335285 2.917412 27 H 1.099584 2.094044 3.344118 3.833239 4.468347 28 C 1.532047 2.516359 3.707755 4.553189 4.135782 29 C 2.543878 3.112476 3.909008 4.890812 3.836553 30 C 3.788219 4.396165 5.233708 6.188489 4.976370 31 C 4.295493 5.090689 6.173019 7.050035 6.095717 32 C 3.846151 4.803443 6.091208 6.865175 6.323200 33 C 2.536077 3.590937 4.943215 5.667090 5.426345 34 H 2.718697 3.784363 5.215322 5.790521 5.931310 35 H 4.718844 5.697365 7.050005 7.762705 7.339296 36 O 5.650549 6.383915 7.392928 8.283169 7.142473 37 C 6.022936 6.586152 7.352634 8.296221 6.848851 38 O 5.011875 5.459129 6.069182 7.045805 5.512925 39 H 6.699825 7.080348 7.813291 8.695092 7.151894 40 H 6.681706 7.356992 8.056456 9.052020 7.573618 41 H 2.764896 2.999877 3.373664 4.421585 3.083883 42 H 2.793222 4.206489 4.948347 5.813606 5.777186 43 H 5.377206 6.586934 6.864883 7.731365 7.622518 44 H 7.053318 7.960874 7.791684 8.581437 8.455629 45 H 7.110548 7.583059 6.964756 7.605593 7.535522 46 H 5.532822 5.614706 4.732972 5.269486 5.316766 47 H 3.990571 3.403409 2.134889 2.662147 2.556943 48 H 3.653224 3.112858 2.151922 2.216044 3.388102 16 17 18 19 20 16 O 0.000000 17 N 2.284945 0.000000 18 C 2.755857 1.460165 0.000000 19 H 2.732201 2.112472 1.095916 0.000000 20 H 3.821044 2.090742 1.092076 1.783820 0.000000 21 H 2.792870 2.112043 1.096048 1.772380 1.783867 22 C 3.595458 1.465441 2.555975 3.281212 2.599003 23 C 4.064115 2.482202 3.747866 4.562422 3.912990 24 O 5.219106 3.536814 4.622485 5.532839 4.574771 25 H 4.367776 2.099190 2.637624 3.491255 2.246600 26 H 4.041539 2.134139 3.153503 3.596410 3.138231 27 H 5.367870 4.779263 6.103761 6.860934 6.484451 28 C 4.812398 4.334469 5.320984 6.210679 5.732506 29 C 4.222310 4.078515 4.765647 5.626350 5.287453 30 C 5.258060 5.024886 5.422299 6.336163 5.812204 31 C 6.524008 6.006275 6.450456 7.440158 6.672856 32 C 6.947601 6.218722 6.897624 7.915600 7.058023 33 C 6.165590 5.435619 6.358210 7.327083 6.595834 34 H 6.784144 5.920124 6.966396 7.920887 7.143513 35 H 8.007485 7.162814 7.826848 8.869740 7.895499 36 O 7.451598 6.983733 7.200544 8.176041 7.361974 37 C 6.941834 6.749508 6.751476 7.631954 7.007055 38 O 5.540929 5.545974 5.614926 6.444344 6.025868 39 H 7.243130 6.876491 6.670341 7.546923 6.800025 40 H 7.545822 7.609601 7.611703 8.429239 7.946439 41 H 3.256548 3.565129 4.209638 4.933737 4.915340 42 H 6.148621 6.494489 7.599341 8.287241 8.223721 43 H 7.621289 8.630677 9.647763 10.143868 10.445154 44 H 8.172226 9.671332 10.613966 10.878827 11.548886 45 H 7.081057 8.872778 9.764015 9.795314 10.776724 46 H 4.930470 6.669155 7.613244 7.580213 8.611846 47 H 2.406923 3.886823 4.894138 4.881630 5.847100 48 H 3.785964 4.452308 5.740086 5.850663 6.508746 21 22 23 24 25 21 H 0.000000 22 C 3.274762 0.000000 23 C 4.167508 1.538199 0.000000 24 O 4.967071 2.416245 1.221375 0.000000 25 H 3.295586 1.091114 2.124026 2.521468 0.000000 26 H 4.059224 1.103001 2.179413 2.983282 1.768521 27 H 6.249597 4.229896 2.743642 2.734141 4.840798 28 C 5.111235 4.189250 2.951667 2.981575 4.564497 29 C 4.297515 4.367809 3.540464 3.822784 4.684651 30 C 4.767617 5.311299 4.581410 4.633677 5.391961 31 C 5.870892 6.009155 5.102112 4.814344 5.952712 32 C 6.511368 5.925252 4.768218 4.241158 5.901090 33 C 6.144926 5.039124 3.703404 3.249361 5.208144 34 H 6.892717 5.296558 3.837110 3.183986 5.485072 35 H 7.464517 6.742441 5.557911 4.851936 6.629919 36 O 6.489764 7.079903 6.322865 6.016128 6.901697 37 C 5.887149 7.130049 6.606466 6.538758 6.984209 38 O 4.751271 6.081578 5.621361 5.776506 6.087067 39 H 5.775621 7.263353 6.925692 6.835979 6.973603 40 H 6.698846 8.075273 7.514253 7.489202 7.997430 41 H 3.712407 4.182196 3.622122 4.220423 4.646229 42 H 7.364900 6.509904 5.212433 5.356318 7.134264 43 H 9.320493 8.922253 7.783974 8.106860 9.662605 44 H 10.309441 10.193782 9.285013 9.846920 11.059857 45 H 9.592703 9.556395 8.946002 9.757962 10.529357 46 H 7.612000 7.357125 6.936888 7.891287 8.378572 47 H 5.092373 4.624704 4.525790 5.650539 5.655293 48 H 6.137031 4.646504 4.249287 5.229382 5.728985 26 27 28 29 30 26 H 0.000000 27 H 4.674781 0.000000 28 C 5.044658 2.140951 0.000000 29 C 5.349890 3.428077 1.413288 0.000000 30 C 6.365337 4.520593 2.379877 1.376650 0.000000 31 C 7.042417 4.740248 2.764173 2.425880 1.394279 32 C 6.858539 3.979201 2.448320 2.851779 2.421000 33 C 5.871851 2.572014 1.393377 2.435603 2.745275 34 H 5.983798 2.290577 2.143697 3.413973 3.831284 35 H 7.635847 4.659009 3.435728 3.937000 3.409837 36 O 8.148177 6.111955 4.120610 3.571694 2.263876 37 C 8.226795 6.692451 4.567465 3.594577 2.243601 38 O 7.162137 5.830154 3.701214 2.473711 1.373878 39 H 8.365620 7.375096 5.263909 4.274138 2.983577 40 H 9.163938 7.361323 5.261199 4.267634 2.982622 41 H 5.115887 3.815923 2.187391 1.086220 2.151935 42 H 7.141955 2.976559 2.842084 3.455473 4.208185 43 H 9.479658 5.622976 5.545035 5.740005 6.325011 44 H 10.629954 7.427847 7.460217 7.445778 8.139278 45 H 9.825528 7.623507 7.819796 7.704353 8.639298 46 H 7.519718 6.137112 6.476678 6.397393 7.553693 47 H 4.763988 4.761424 4.994767 4.885449 6.172788 48 H 4.542236 4.043745 5.031767 5.404999 6.777525 31 32 33 34 35 31 C 0.000000 32 C 1.377930 0.000000 33 C 2.372328 1.407872 0.000000 34 H 3.358882 2.155543 1.086628 0.000000 35 H 2.153675 1.085255 2.183528 2.506063 0.000000 36 O 1.372620 2.477437 3.694733 4.609917 2.803166 37 C 2.242601 3.596438 4.555774 5.584266 4.143300 38 O 2.262681 3.569291 4.103593 5.188632 4.415664 39 H 2.982044 4.273722 5.251591 6.254053 4.740129 40 H 2.981456 4.271714 5.250758 6.265000 4.742709 41 H 3.412929 3.937715 3.427100 4.319719 5.022931 42 H 4.459177 4.047440 3.202551 3.412042 4.734218 43 H 6.700352 6.556737 5.971825 6.202622 7.154878 44 H 8.775984 8.805204 8.152537 8.433497 9.504791 45 H 9.555367 9.668554 8.823257 9.139999 10.529014 46 H 8.598413 8.684597 7.670468 7.984466 9.639030 47 H 7.299961 7.407037 6.333739 6.702299 8.424636 48 H 7.673856 7.457800 6.187014 6.265260 8.366750 36 37 38 39 40 36 O 0.000000 37 C 1.433090 0.000000 38 O 2.321357 1.431671 0.000000 39 H 2.074428 1.097623 2.074412 0.000000 40 H 2.074690 1.097656 2.074118 1.806747 0.000000 41 H 4.414537 4.135757 2.794592 4.742188 4.724882 42 H 5.606118 6.044457 5.274803 7.023117 6.282704 43 H 7.557564 7.733966 6.999680 8.793799 7.602813 44 H 9.586089 9.494399 8.601315 10.503864 9.280987 45 H 10.473637 10.200384 9.053720 11.087937 10.141170 46 H 9.658409 9.383274 8.075467 10.145995 9.576355 47 H 8.428412 8.156593 6.765594 8.713037 8.642774 48 H 8.941517 8.941107 7.642722 9.550670 9.494270 41 42 43 44 45 41 H 0.000000 42 H 3.799936 0.000000 43 H 5.759604 2.850192 0.000000 44 H 7.142694 5.027346 2.486803 0.000000 45 H 7.101389 5.970073 4.314877 2.473947 0.000000 46 H 5.656347 5.403123 5.022423 4.308179 2.478709 47 H 4.049727 5.292398 6.323485 6.575852 5.251720 48 H 4.851700 5.110294 6.336226 6.785702 5.638489 46 47 48 46 H 0.000000 47 H 2.864826 0.000000 48 H 3.354337 1.764207 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.930306 2.206330 -0.091480 2 6 0 2.227094 0.757381 -0.286712 3 6 0 3.377925 -0.020022 0.094592 4 6 0 4.561662 0.259100 0.796059 5 6 0 5.481124 -0.761637 0.998657 6 6 0 5.243693 -2.062117 0.511578 7 6 0 4.082899 -2.369031 -0.188935 8 6 0 3.161128 -1.339352 -0.392542 9 7 0 1.937773 -1.345205 -1.037404 10 6 0 1.385303 -0.076767 -0.964230 11 6 0 0.033139 0.238662 -1.521050 12 7 0 -0.333747 1.636671 -1.166968 13 6 0 0.447172 2.554060 -0.297805 14 1 0 0.431653 3.532429 -0.801059 15 6 0 -0.344541 2.760075 1.006464 16 8 0 0.127148 2.674141 2.133205 17 7 0 -1.638825 3.113420 0.751414 18 6 0 -2.518935 3.401501 1.880350 19 1 0 -2.105068 4.206875 2.497698 20 1 0 -3.498079 3.704306 1.503232 21 1 0 -2.634921 2.515640 2.515267 22 6 0 -2.098579 3.231088 -0.635056 23 6 0 -1.597328 2.058374 -1.495024 24 8 0 -2.303248 1.533711 -2.342470 25 1 0 -3.188661 3.192219 -0.662233 26 1 0 -1.791065 4.190073 -1.084939 27 1 0 0.055335 0.178621 -2.618769 28 6 0 -0.985083 -0.789326 -1.017432 29 6 0 -1.206003 -0.924272 0.371944 30 6 0 -2.101156 -1.890105 0.773234 31 6 0 -2.754542 -2.721254 -0.135772 32 6 0 -2.545882 -2.614542 -1.493625 33 6 0 -1.645194 -1.620205 -1.920423 34 1 0 -1.485964 -1.475649 -2.985557 35 1 0 -3.064534 -3.255975 -2.198851 36 8 0 -3.573380 -3.593595 0.536990 37 6 0 -3.420236 -3.289368 1.929018 38 8 0 -2.486976 -2.210702 2.052257 39 1 0 -4.389436 -2.984381 2.344242 40 1 0 -3.031616 -4.171175 2.454602 41 1 0 -0.682638 -0.303972 1.093881 42 1 0 1.474559 -2.152177 -1.430035 43 1 0 3.900219 -3.373158 -0.564603 44 1 0 5.981935 -2.840956 0.687359 45 1 0 6.399986 -0.557677 1.543096 46 1 0 4.752885 1.258697 1.179994 47 1 0 2.200916 2.534158 0.919462 48 1 0 2.525937 2.808027 -0.792784 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2015462 0.1476672 0.1078949 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2782.7073249906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 473 RedAO= T EigKep= 3.49D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/385260/Gau-25353.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 -0.000293 0.002228 -0.015192 Ang= -1.76 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -1314.92955616 A.U. after 13 cycles NFock= 13 Conv=0.56D-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 0.001918072 0.000239869 0.000419137 2 6 -0.000727938 0.000642083 -0.000663539 3 6 0.000191964 -0.000486590 -0.000306264 4 6 -0.000032384 0.000218733 -0.001406464 5 6 0.001461356 -0.000020464 0.000468579 6 6 0.001076405 -0.000129872 0.000680918 7 6 -0.000673592 -0.000415109 0.000902675 8 6 -0.001766908 0.000617774 -0.000360716 9 7 -0.000284698 -0.001958149 -0.000376109 10 6 0.000632879 -0.000057189 0.001881577 11 6 0.000184696 -0.001170241 -0.001851845 12 7 -0.000557300 0.000428874 0.001911975 13 6 -0.000753380 -0.001572124 -0.000100319 14 1 -0.000199496 0.000268798 0.000600484 15 6 0.000428088 -0.000779345 -0.003796663 16 8 -0.000060445 0.000837361 0.001269547 17 7 0.000095906 0.000308173 0.000627101 18 6 -0.000037307 0.000349843 0.000091836 19 1 -0.000415584 -0.000227332 0.000412136 20 1 0.000274538 -0.000013954 0.000192891 21 1 -0.000001418 -0.000402952 -0.000583102 22 6 0.000302174 0.000093102 0.000120555 23 6 0.000955954 0.000950259 0.000513527 24 8 -0.000952377 -0.000433384 0.000661141 25 1 0.000437034 -0.000391134 0.000340642 26 1 -0.000152150 0.000165386 0.000096699 27 1 -0.000615800 0.001050418 -0.000054634 28 6 0.000231392 0.000160819 -0.000969512 29 6 0.001048526 -0.000049117 -0.000866939 30 6 0.000295976 0.000495614 -0.000031132 31 6 -0.000254594 0.000266117 0.000337586 32 6 -0.001035031 -0.000803192 0.000525123 33 6 -0.000934638 -0.001190633 -0.000332758 34 1 0.000133599 0.000354412 0.000141186 35 1 0.000435856 0.000127991 -0.000247302 36 8 -0.000126971 0.000246781 0.000159496 37 6 0.000001096 0.000679222 0.000158972 38 8 0.000060186 0.000288780 0.000124411 39 1 0.000390316 -0.000412678 0.000334133 40 1 -0.000328975 -0.000134867 -0.000546294 41 1 -0.000399318 0.000000034 0.000083441 42 1 0.000972640 0.001119154 -0.000691897 43 1 0.000221583 0.000065660 -0.000338933 44 1 -0.000369532 0.000074055 -0.000409128 45 1 -0.000516705 -0.000009676 0.000030563 46 1 -0.000188052 -0.000118693 0.000436772 47 1 -0.000908378 0.000056257 0.000289353 48 1 0.000542735 0.000671128 0.000121096 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796663 RMS 0.000733576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002797577 RMS 0.000409863 Search for a local minimum. Step number 6 out of a maximum of 288 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 5 6 DE= -1.03D-03 DEPred=-7.70D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.54D-01 DXNew= 2.0864D+00 1.3634D+00 Trust test= 1.33D+00 RLast= 4.54D-01 DXMaxT set to 1.36D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00164 0.00509 0.00723 0.00908 0.00946 Eigenvalues --- 0.01014 0.01213 0.01286 0.01450 0.01531 Eigenvalues --- 0.01752 0.01827 0.01900 0.02231 0.02541 Eigenvalues --- 0.02729 0.02795 0.02810 0.02811 0.02815 Eigenvalues --- 0.02818 0.02819 0.02846 0.02861 0.02864 Eigenvalues --- 0.02866 0.02868 0.02868 0.02889 0.03063 Eigenvalues --- 0.03088 0.03213 0.03384 0.03791 0.03994 Eigenvalues --- 0.04714 0.05222 0.05382 0.05783 0.06078 Eigenvalues --- 0.06764 0.06802 0.07438 0.07467 0.07551 Eigenvalues --- 0.07599 0.09521 0.09782 0.09954 0.10523 Eigenvalues --- 0.11057 0.11802 0.12073 0.14063 0.15897 Eigenvalues --- 0.15953 0.15989 0.15996 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16051 Eigenvalues --- 0.17447 0.19651 0.21349 0.21801 0.21996 Eigenvalues --- 0.22411 0.22601 0.22657 0.23378 0.23718 Eigenvalues --- 0.23800 0.24177 0.24481 0.24638 0.24904 Eigenvalues --- 0.24943 0.24963 0.24992 0.25000 0.25304 Eigenvalues --- 0.28019 0.28566 0.29238 0.30560 0.30865 Eigenvalues --- 0.31394 0.31630 0.31697 0.31761 0.31837 Eigenvalues --- 0.31967 0.32051 0.32116 0.32137 0.32169 Eigenvalues --- 0.32172 0.32272 0.32698 0.33123 0.33250 Eigenvalues --- 0.33297 0.33340 0.33358 0.33381 0.33528 Eigenvalues --- 0.35308 0.36262 0.37747 0.38044 0.39657 Eigenvalues --- 0.40692 0.42908 0.45433 0.47154 0.48751 Eigenvalues --- 0.50016 0.50473 0.50982 0.51151 0.52596 Eigenvalues --- 0.52993 0.54389 0.55834 0.55975 0.56735 Eigenvalues --- 0.56844 0.56985 0.57204 0.58709 0.63198 Eigenvalues --- 0.74144 0.99753 1.00564 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.58955623D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.54419 -0.52908 -0.01511 Iteration 1 RMS(Cart)= 0.14938326 RMS(Int)= 0.00744727 Iteration 2 RMS(Cart)= 0.01760744 RMS(Int)= 0.00098035 Iteration 3 RMS(Cart)= 0.00018937 RMS(Int)= 0.00097520 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00097520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81921 -0.00023 0.00325 0.00141 0.00371 2.82292 R2 2.90500 0.00071 -0.00170 0.00680 0.00345 2.90845 R3 2.07242 -0.00067 -0.00144 -0.00226 -0.00370 2.06872 R4 2.07753 -0.00051 -0.00085 -0.00271 -0.00356 2.07397 R5 2.72157 -0.00004 -0.00007 0.00278 0.00222 2.72379 R6 2.57963 0.00056 -0.00229 -0.00275 -0.00531 2.57432 R7 2.65316 0.00048 -0.00136 -0.00023 -0.00165 2.65151 R8 2.68908 0.00038 -0.00248 -0.00205 -0.00411 2.68497 R9 2.62418 0.00108 -0.00033 0.00213 0.00179 2.62597 R10 2.05552 -0.00049 -0.00080 -0.00197 -0.00277 2.05275 R11 2.66235 0.00042 -0.00133 -0.00015 -0.00143 2.66092 R12 2.05479 -0.00052 -0.00072 -0.00208 -0.00279 2.05199 R13 2.62689 0.00097 -0.00034 0.00192 0.00165 2.62854 R14 2.05493 -0.00055 -0.00096 -0.00231 -0.00327 2.05167 R15 2.63978 0.00074 -0.00127 0.00020 -0.00106 2.63872 R16 2.05518 -0.00040 -0.00068 -0.00178 -0.00246 2.05272 R17 2.61335 -0.00071 -0.00004 0.00194 0.00268 2.61603 R18 2.61815 -0.00097 0.00079 0.00299 0.00379 2.62194 R19 1.90847 -0.00122 -0.00398 -0.00577 -0.00975 1.89871 R20 2.82695 0.00082 -0.00023 -0.00166 -0.00034 2.82661 R21 2.81208 -0.00280 0.00008 -0.01522 -0.01413 2.79795 R22 2.07791 -0.00064 -0.00130 -0.00301 -0.00431 2.07360 R23 2.89515 -0.00036 0.00223 -0.00004 0.00219 2.89734 R24 2.80730 0.00016 -0.00095 0.00386 0.00224 2.80954 R25 2.59250 -0.00107 -0.00316 -0.00830 -0.01118 2.58132 R26 2.07931 -0.00063 0.00125 -0.00171 -0.00046 2.07885 R27 2.90942 0.00058 -0.00076 0.00585 0.00472 2.91414 R28 2.31398 0.00062 0.00009 0.00099 0.00108 2.31506 R29 2.58076 -0.00034 -0.00336 -0.00486 -0.00850 2.57226 R30 2.75931 -0.00030 0.00002 -0.00017 -0.00014 2.75917 R31 2.76928 -0.00020 0.00084 -0.00383 -0.00287 2.76642 R32 2.07098 -0.00062 -0.00115 -0.00274 -0.00389 2.06709 R33 2.06373 -0.00033 -0.00120 -0.00181 -0.00301 2.06072 R34 2.07123 -0.00071 -0.00100 -0.00311 -0.00411 2.06712 R35 2.90677 -0.00028 -0.00097 -0.00321 -0.00361 2.90316 R36 2.06191 -0.00061 -0.00220 -0.00306 -0.00526 2.05665 R37 2.08437 -0.00019 0.00021 -0.00031 -0.00010 2.08427 R38 2.30806 0.00121 0.00064 0.00273 0.00338 2.31144 R39 2.67073 0.00044 -0.00018 0.00217 0.00200 2.67273 R40 2.63310 0.00101 -0.00125 -0.00012 -0.00136 2.63174 R41 2.60149 0.00076 -0.00115 -0.00022 -0.00137 2.60012 R42 2.05266 -0.00037 -0.00056 -0.00141 -0.00197 2.05069 R43 2.63481 0.00084 0.00015 0.00293 0.00308 2.63788 R44 2.59625 0.00029 -0.00018 0.00057 0.00039 2.59664 R45 2.60391 0.00106 -0.00133 0.00046 -0.00087 2.60304 R46 2.59388 0.00035 -0.00015 0.00052 0.00038 2.59425 R47 2.66049 0.00048 -0.00015 0.00201 0.00186 2.66236 R48 2.05084 -0.00052 -0.00073 -0.00211 -0.00284 2.04800 R49 2.05343 -0.00039 -0.00092 -0.00185 -0.00277 2.05066 R50 2.70815 0.00019 -0.00022 0.00019 -0.00004 2.70811 R51 2.70547 0.00004 -0.00057 -0.00105 -0.00162 2.70384 R52 2.07421 -0.00065 -0.00120 -0.00277 -0.00397 2.07023 R53 2.07427 -0.00065 -0.00121 -0.00283 -0.00403 2.07023 A1 1.97585 -0.00059 0.00674 0.01482 0.01304 1.98889 A2 1.94107 0.00052 -0.00124 -0.00416 -0.00343 1.93764 A3 1.91803 -0.00013 0.00314 -0.00169 0.00445 1.92248 A4 1.86938 -0.00007 -0.00397 -0.00811 -0.00896 1.86042 A5 1.88945 0.00039 -0.00416 0.00115 -0.00126 1.88819 A6 1.86580 -0.00009 -0.00111 -0.00293 -0.00518 1.86062 A7 2.27652 -0.00036 -0.00497 -0.01418 -0.01548 2.26104 A8 2.13620 0.00051 0.00571 0.01493 0.01617 2.15238 A9 1.86954 -0.00016 -0.00077 -0.00100 -0.00098 1.86856 A10 2.34436 0.00009 -0.00134 -0.00188 -0.00275 2.34161 A11 1.86303 -0.00037 0.00077 0.00048 0.00054 1.86357 A12 2.07580 0.00029 0.00057 0.00139 0.00219 2.07799 A13 2.07717 -0.00001 -0.00006 -0.00012 -0.00030 2.07687 A14 2.10281 0.00003 0.00016 0.00037 0.00059 2.10340 A15 2.10319 -0.00003 -0.00010 -0.00026 -0.00030 2.10289 A16 2.11354 -0.00018 -0.00040 -0.00103 -0.00142 2.11211 A17 2.08829 0.00009 0.00039 0.00077 0.00115 2.08944 A18 2.08136 0.00009 0.00001 0.00027 0.00027 2.08163 A19 2.11619 0.00002 -0.00009 0.00008 0.00007 2.11626 A20 2.08384 0.00005 -0.00031 -0.00006 -0.00041 2.08343 A21 2.08315 -0.00008 0.00040 -0.00002 0.00034 2.08349 A22 2.05074 0.00010 0.00012 0.00028 0.00045 2.05118 A23 2.11553 -0.00011 0.00022 -0.00018 0.00001 2.11554 A24 2.11692 0.00000 -0.00033 -0.00010 -0.00046 2.11647 A25 2.13292 -0.00023 -0.00013 -0.00060 -0.00100 2.13192 A26 1.87373 0.00025 0.00033 0.00104 0.00180 1.87554 A27 2.27650 -0.00001 -0.00020 -0.00043 -0.00079 2.27572 A28 1.90101 0.00017 -0.00134 -0.00254 -0.00446 1.89655 A29 2.20237 -0.00023 0.00042 -0.00081 -0.00091 2.20145 A30 2.17632 0.00003 -0.00006 0.00012 -0.00042 2.17590 A31 1.91746 0.00011 0.00102 0.00201 0.00302 1.92048 A32 2.23100 -0.00062 -0.00045 -0.00094 -0.00368 2.22732 A33 2.13390 0.00050 -0.00066 -0.00147 0.00006 2.13396 A34 1.90962 0.00004 0.00062 0.00364 0.00276 1.91238 A35 1.91966 0.00031 -0.00157 0.00920 0.00779 1.92745 A36 1.91441 0.00106 0.00121 0.01137 0.01336 1.92778 A37 1.86901 0.00011 -0.00195 -0.00216 -0.00392 1.86509 A38 1.96958 -0.00123 0.00506 -0.01552 -0.00994 1.95963 A39 1.88067 -0.00031 -0.00360 -0.00649 -0.01046 1.87021 A40 2.20157 0.00094 0.00591 0.01599 0.01503 2.21660 A41 2.04763 -0.00147 0.00590 -0.01124 -0.00601 2.04162 A42 2.02001 0.00052 -0.00268 0.00853 0.00397 2.02398 A43 2.03309 -0.00012 0.00563 0.01438 0.01512 2.04821 A44 1.85055 0.00037 0.00122 0.00396 0.00646 1.85702 A45 1.99621 0.00003 -0.00572 -0.01608 -0.02002 1.97618 A46 1.84843 0.00000 -0.00115 -0.00133 -0.00188 1.84655 A47 1.88384 0.00001 -0.00211 0.00161 0.00165 1.88549 A48 1.83509 -0.00031 0.00236 -0.00317 -0.00161 1.83348 A49 2.17978 0.00026 0.00154 -0.00116 0.00025 2.18003 A50 1.94310 -0.00014 -0.00258 0.00613 0.00231 1.94541 A51 2.15925 -0.00008 0.00085 -0.00223 -0.00152 2.15772 A52 2.06905 0.00023 -0.00206 -0.00018 -0.00215 2.06690 A53 2.08840 0.00005 0.00068 0.00221 0.00261 2.09101 A54 2.12533 -0.00028 0.00145 -0.00170 -0.00016 2.12517 A55 1.93146 -0.00013 0.00140 -0.00045 0.00094 1.93240 A56 1.90512 0.00001 -0.00325 -0.00153 -0.00477 1.90035 A57 1.93071 0.00010 0.00255 0.00136 0.00391 1.93463 A58 1.90641 0.00005 -0.00060 -0.00001 -0.00061 1.90580 A59 1.88347 0.00000 -0.00033 -0.00030 -0.00064 1.88283 A60 1.90632 -0.00002 0.00024 0.00095 0.00120 1.90752 A61 1.94496 0.00034 0.00570 0.00271 0.00890 1.95386 A62 1.91149 0.00003 -0.00151 -0.00125 -0.00292 1.90857 A63 1.94791 -0.00006 0.00270 0.00461 0.00717 1.95508 A64 1.85926 -0.00041 -0.00475 -0.01041 -0.01517 1.84409 A65 1.92194 0.00002 -0.00205 0.00360 0.00113 1.92307 A66 1.87480 0.00004 -0.00064 -0.00012 -0.00073 1.87407 A67 1.98319 -0.00023 -0.00160 0.00291 0.00127 1.98446 A68 2.17270 -0.00020 0.00132 -0.00017 0.00069 2.17339 A69 2.12594 0.00044 -0.00029 -0.00002 -0.00076 2.12518 A70 2.08417 -0.00010 -0.00212 -0.00374 -0.00592 2.07825 A71 2.09664 -0.00025 0.00253 0.00211 0.00459 2.10123 A72 2.10146 0.00036 -0.00032 0.00223 0.00188 2.10334 A73 2.04339 -0.00018 0.00007 -0.00139 -0.00131 2.04208 A74 2.12180 0.00017 -0.00047 -0.00040 -0.00088 2.12092 A75 2.11789 0.00001 0.00042 0.00186 0.00227 2.12016 A76 2.13281 -0.00002 0.00012 -0.00008 0.00004 2.13286 A77 2.23660 0.00008 0.00011 0.00060 0.00070 2.23730 A78 1.91372 -0.00006 -0.00022 -0.00050 -0.00073 1.91299 A79 2.12390 0.00008 -0.00019 0.00077 0.00057 2.12447 A80 1.91650 -0.00022 0.00015 -0.00093 -0.00078 1.91572 A81 2.24278 0.00014 0.00005 0.00017 0.00021 2.24300 A82 2.03791 -0.00009 -0.00005 -0.00036 -0.00041 2.03750 A83 2.12024 0.00006 0.00008 0.00081 0.00089 2.12114 A84 2.12490 0.00003 -0.00002 -0.00045 -0.00047 2.12443 A85 2.12677 -0.00016 0.00037 -0.00112 -0.00075 2.12603 A86 2.07887 0.00014 0.00013 0.00117 0.00128 2.08015 A87 2.07700 0.00002 -0.00056 -0.00005 -0.00062 2.07637 A88 1.85191 0.00010 -0.00028 0.00054 0.00025 1.85216 A89 1.88938 0.00011 0.00031 0.00031 0.00062 1.89000 A90 1.90931 0.00000 0.00023 0.00042 0.00065 1.90996 A91 1.90964 -0.00002 0.00022 0.00011 0.00033 1.90997 A92 1.91101 -0.00001 0.00005 0.00029 0.00035 1.91135 A93 1.91056 0.00001 0.00049 0.00083 0.00131 1.91187 A94 1.93340 -0.00009 -0.00127 -0.00191 -0.00318 1.93022 A95 1.85328 0.00007 0.00005 0.00059 0.00064 1.85392 D1 -2.86517 -0.00032 -0.03971 -0.12093 -0.16126 -3.02643 D2 0.32885 -0.00027 -0.03868 -0.11412 -0.15384 0.17502 D3 -0.75945 -0.00045 -0.04100 -0.12402 -0.16623 -0.92567 D4 2.43457 -0.00041 -0.03997 -0.11722 -0.15880 2.27577 D5 1.30309 -0.00033 -0.04115 -0.13129 -0.17195 1.13114 D6 -1.78608 -0.00028 -0.04012 -0.12449 -0.16453 -1.95060 D7 -0.43060 0.00058 0.05790 0.17290 0.22991 -0.20068 D8 -2.48139 0.00039 0.05524 0.16337 0.21857 -2.26282 D9 1.78811 0.00051 0.05463 0.17329 0.22707 2.01518 D10 -2.57651 0.00037 0.05792 0.17437 0.23229 -2.34422 D11 1.65589 0.00017 0.05526 0.16484 0.22095 1.87683 D12 -0.35780 0.00030 0.05464 0.17476 0.22944 -0.12836 D13 1.70038 0.00032 0.06336 0.18133 0.24339 1.94377 D14 -0.35042 0.00012 0.06070 0.17180 0.23205 -0.11837 D15 -2.36411 0.00025 0.06009 0.18171 0.24055 -2.12356 D16 0.04865 -0.00001 0.00296 0.00609 0.00888 0.05753 D17 -3.09604 -0.00005 0.00276 0.00333 0.00596 -3.09007 D18 -3.13926 -0.00004 0.00222 0.00054 0.00289 -3.13637 D19 -0.00076 -0.00008 0.00202 -0.00223 -0.00003 -0.00079 D20 3.09863 0.00002 -0.00499 -0.00701 -0.01182 3.08681 D21 -0.08620 -0.00007 -0.00774 -0.01772 -0.02538 -0.11158 D22 -0.00121 0.00007 -0.00401 -0.00110 -0.00530 -0.00652 D23 3.09714 -0.00002 -0.00676 -0.01181 -0.01886 3.07828 D24 3.13275 -0.00005 -0.00100 -0.00444 -0.00539 3.12736 D25 -0.00277 -0.00005 -0.00086 -0.00391 -0.00473 -0.00750 D26 -0.00546 -0.00001 -0.00078 -0.00142 -0.00219 -0.00766 D27 -3.14097 -0.00001 -0.00064 -0.00089 -0.00154 3.14067 D28 -3.13176 0.00003 0.00072 0.00293 0.00362 -3.12815 D29 0.00243 0.00006 0.00068 0.00469 0.00528 0.00770 D30 0.00730 -0.00001 0.00055 0.00067 0.00122 0.00852 D31 3.14149 0.00002 0.00051 0.00243 0.00288 -3.13882 D32 0.00156 0.00001 0.00028 0.00092 0.00120 0.00276 D33 -3.13846 0.00001 0.00015 0.00085 0.00099 -3.13746 D34 3.13707 0.00001 0.00014 0.00039 0.00054 3.13762 D35 -0.00295 0.00001 0.00001 0.00032 0.00034 -0.00261 D36 0.00088 0.00000 0.00049 0.00039 0.00087 0.00175 D37 -3.13997 0.00001 0.00008 0.00057 0.00065 -3.13932 D38 3.14091 0.00000 0.00062 0.00046 0.00107 -3.14120 D39 0.00006 0.00001 0.00021 0.00063 0.00085 0.00091 D40 0.00073 -0.00001 -0.00072 -0.00113 -0.00184 -0.00111 D41 -3.14153 0.00000 -0.00026 -0.00031 -0.00054 3.14112 D42 3.14157 -0.00002 -0.00031 -0.00131 -0.00162 3.13996 D43 -0.00068 -0.00001 0.00015 -0.00049 -0.00032 -0.00100 D44 -0.00484 0.00001 0.00020 0.00061 0.00080 -0.00404 D45 -3.13715 -0.00002 0.00025 -0.00161 -0.00129 -3.13844 D46 3.13741 0.00000 -0.00026 -0.00022 -0.00049 3.13692 D47 0.00510 -0.00004 -0.00021 -0.00243 -0.00259 0.00251 D48 -0.00321 -0.00001 -0.00313 -0.00544 -0.00855 -0.01176 D49 -3.05812 0.00041 0.01115 0.03466 0.04593 -3.01219 D50 3.13016 0.00002 -0.00317 -0.00348 -0.00670 3.12346 D51 0.07524 0.00044 0.01111 0.03661 0.04778 0.12302 D52 0.00280 -0.00004 0.00454 0.00415 0.00879 0.01159 D53 -3.09840 0.00008 0.00711 0.01414 0.02161 -3.07680 D54 3.05931 -0.00047 -0.00946 -0.03527 -0.04473 3.01458 D55 -0.04190 -0.00035 -0.00688 -0.02528 -0.03191 -0.07380 D56 -0.05159 0.00002 0.03177 0.08040 0.11253 0.06093 D57 1.99684 0.00036 0.02885 0.08531 0.11399 2.11083 D58 -2.22084 0.00081 0.02423 0.08982 0.11414 -2.10670 D59 3.04190 -0.00010 0.02874 0.06856 0.09751 3.13941 D60 -1.19285 0.00025 0.02582 0.07348 0.09897 -1.09388 D61 0.87266 0.00070 0.02120 0.07799 0.09912 0.97178 D62 -0.08772 0.00013 -0.00783 -0.00739 -0.01533 -0.10305 D63 -3.04197 0.00010 -0.05572 -0.09614 -0.15266 3.08856 D64 -2.16773 -0.00034 -0.00517 -0.01913 -0.02389 -2.19162 D65 1.16121 -0.00036 -0.05306 -0.10788 -0.16122 0.99999 D66 2.04889 0.00068 -0.00243 -0.00080 -0.00303 2.04586 D67 -0.90535 0.00066 -0.05032 -0.08955 -0.14036 -1.04572 D68 1.04701 -0.00022 -0.00155 -0.00574 -0.00775 1.03926 D69 -2.04879 -0.00038 -0.00365 -0.02074 -0.02484 -2.07362 D70 -1.08691 -0.00020 -0.00664 -0.00795 -0.01406 -1.10097 D71 2.10047 -0.00036 -0.00874 -0.02296 -0.03115 2.06933 D72 3.13653 0.00058 -0.00490 0.00803 0.00304 3.13957 D73 0.04073 0.00042 -0.00700 -0.00698 -0.01405 0.02668 D74 0.33978 -0.00032 -0.03582 -0.11779 -0.15431 0.18548 D75 2.39174 0.00008 -0.03185 -0.10538 -0.13852 2.25322 D76 -1.93328 -0.00027 -0.03063 -0.10891 -0.14051 -2.07379 D77 -2.98656 -0.00049 0.01258 -0.03215 -0.01914 -3.00570 D78 -0.93460 -0.00009 0.01655 -0.01974 -0.00335 -0.93795 D79 1.02357 -0.00043 0.01777 -0.02327 -0.00534 1.01822 D80 2.72898 0.00021 0.02231 0.09125 0.11326 2.84224 D81 -0.35743 0.00015 0.04168 0.03581 0.07689 -0.28054 D82 -0.24485 0.00011 -0.02180 0.01068 -0.01008 -0.25492 D83 2.95193 0.00005 -0.00243 -0.04476 -0.04645 2.90548 D84 0.00907 -0.00022 -0.00186 -0.05189 -0.05179 -0.04272 D85 3.10259 0.00085 -0.00854 0.01004 0.00385 3.10644 D86 2.30243 -0.00035 -0.00076 -0.04402 -0.04615 2.25628 D87 -0.88723 0.00072 -0.00745 0.01791 0.00949 -0.87774 D88 -2.01361 -0.00048 -0.00187 -0.04632 -0.04833 -2.06194 D89 1.07991 0.00058 -0.00856 0.01561 0.00731 1.08723 D90 -3.09882 -0.00033 0.00390 -0.01384 -0.01008 -3.10890 D91 0.01276 -0.00021 0.00624 -0.00171 0.00451 0.01727 D92 -0.00462 0.00073 -0.00266 0.04727 0.04477 0.04015 D93 3.10695 0.00086 -0.00032 0.05939 0.05937 -3.11686 D94 1.00356 0.00011 0.00564 0.01833 0.02403 1.02759 D95 3.10217 0.00010 0.00369 0.01706 0.02082 3.12298 D96 -1.08299 0.00014 0.00352 0.01812 0.02168 -1.06131 D97 -2.10735 -0.00002 0.00327 0.00587 0.00908 -2.09826 D98 -0.00874 -0.00003 0.00132 0.00460 0.00587 -0.00287 D99 2.08928 0.00001 0.00115 0.00565 0.00674 2.09602 D100 0.76677 0.00011 -0.01025 -0.00621 -0.01670 0.75007 D101 2.81946 -0.00017 -0.01358 -0.01820 -0.03189 2.78758 D102 -1.38997 -0.00013 -0.01367 -0.01629 -0.03024 -1.42021 D103 -2.40584 0.00024 -0.00790 0.00635 -0.00163 -2.40748 D104 -0.35315 -0.00003 -0.01123 -0.00564 -0.01682 -0.36997 D105 1.72060 0.00000 -0.01132 -0.00373 -0.01517 1.70543 D106 -0.63534 -0.00007 0.01877 0.00041 0.01893 -0.61641 D107 2.45273 -0.00004 0.00001 0.05418 0.05422 2.50695 D108 -2.71933 -0.00005 0.02029 0.00684 0.02690 -2.69243 D109 0.36874 -0.00002 0.00154 0.06061 0.06219 0.43093 D110 1.53607 0.00011 0.02479 0.01092 0.03552 1.57159 D111 -1.65904 0.00015 0.00603 0.06468 0.07081 -1.58823 D112 -3.10819 -0.00005 -0.00320 -0.00844 -0.01160 -3.11979 D113 0.01824 -0.00001 -0.00121 -0.00335 -0.00453 0.01371 D114 -0.01252 0.00009 -0.00102 0.00660 0.00558 -0.00694 D115 3.11391 0.00013 0.00097 0.01169 0.01265 3.12656 D116 3.09479 0.00005 0.00360 0.00889 0.01254 3.10733 D117 -0.08274 0.00012 0.00110 0.00862 0.00976 -0.07298 D118 -0.00055 -0.00009 0.00153 -0.00611 -0.00459 -0.00514 D119 3.10510 -0.00002 -0.00096 -0.00638 -0.00737 3.09773 D120 0.01687 -0.00005 0.00045 -0.00286 -0.00240 0.01446 D121 -3.13725 -0.00002 0.00069 -0.00117 -0.00048 -3.13773 D122 -3.10959 -0.00009 -0.00153 -0.00793 -0.00944 -3.11903 D123 0.01948 -0.00007 -0.00128 -0.00624 -0.00751 0.01196 D124 -0.00808 0.00000 -0.00035 -0.00168 -0.00204 -0.01012 D125 3.13085 0.00003 0.00013 0.00108 0.00120 3.13205 D126 -3.13921 -0.00003 -0.00056 -0.00309 -0.00365 3.14032 D127 -0.00028 0.00001 -0.00007 -0.00034 -0.00041 -0.00070 D128 -3.12956 -0.00004 -0.00042 -0.00231 -0.00272 -3.13228 D129 0.00078 -0.00001 -0.00020 -0.00079 -0.00099 -0.00020 D130 -0.00544 0.00001 0.00078 0.00236 0.00313 -0.00230 D131 -3.12967 0.00000 0.00045 0.00196 0.00242 -3.12725 D132 3.13936 -0.00003 0.00019 -0.00095 -0.00076 3.13860 D133 0.01512 -0.00004 -0.00013 -0.00135 -0.00148 0.01365 D134 -0.00034 0.00000 0.00031 0.00132 0.00163 0.00128 D135 3.13835 0.00004 0.00084 0.00431 0.00515 -3.13968 D136 0.00955 0.00004 -0.00137 0.00151 0.00014 0.00969 D137 -3.09614 -0.00003 0.00111 0.00175 0.00288 -3.09326 D138 3.13373 0.00005 -0.00104 0.00192 0.00088 3.13461 D139 0.02805 -0.00003 0.00144 0.00217 0.00361 0.03166 D140 0.00082 -0.00001 -0.00043 -0.00179 -0.00222 -0.00140 D141 2.08213 0.00004 -0.00005 -0.00102 -0.00106 2.08106 D142 -2.08013 -0.00007 -0.00132 -0.00304 -0.00436 -2.08450 D143 -0.00099 0.00001 0.00038 0.00159 0.00198 0.00099 D144 -2.08122 -0.00005 -0.00011 0.00073 0.00062 -2.08060 D145 2.07938 0.00006 0.00111 0.00238 0.00350 2.08288 Item Value Threshold Converged? Maximum Force 0.002798 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.805892 0.001800 NO RMS Displacement 0.154804 0.001200 NO Predicted change in Energy=-8.833825D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106693 0.589045 0.110221 2 6 0 0.047371 0.257696 1.565625 3 6 0 1.121476 0.045512 2.503078 4 6 0 2.519984 0.124937 2.421754 5 6 0 3.276709 -0.136468 3.557548 6 6 0 2.660973 -0.480094 4.776372 7 6 0 1.277306 -0.571674 4.885265 8 6 0 0.521185 -0.308821 3.741158 9 7 0 -0.849903 -0.318461 3.550291 10 6 0 -1.117646 0.034120 2.235348 11 6 0 -2.512507 0.198268 1.720789 12 7 0 -2.471960 0.578237 0.290341 13 6 0 -1.264766 0.896077 -0.517166 14 1 0 -1.338085 0.275480 -1.422519 15 6 0 -1.393514 2.349431 -1.016410 16 8 0 -0.529607 3.210088 -0.899133 17 7 0 -2.601869 2.569292 -1.603223 18 6 0 -2.870061 3.888370 -2.168879 19 1 0 -2.134348 4.135792 -2.939616 20 1 0 -3.866521 3.886448 -2.611847 21 1 0 -2.819572 4.660902 -1.396091 22 6 0 -3.585546 1.487228 -1.670985 23 6 0 -3.671174 0.705577 -0.351188 24 8 0 -4.732732 0.267741 0.070147 25 1 0 -4.576313 1.909745 -1.826955 26 1 0 -3.385534 0.798471 -2.508902 27 1 0 -3.057873 -0.751919 1.782380 28 6 0 -3.280901 1.216672 2.571167 29 6 0 -2.789805 2.539324 2.670121 30 6 0 -3.497898 3.410756 3.465344 31 6 0 -4.641208 3.018943 4.163831 32 6 0 -5.132958 1.734602 4.085951 33 6 0 -4.427052 0.834313 3.263724 34 1 0 -4.808281 -0.174128 3.140089 35 1 0 -6.028351 1.437221 4.619205 36 8 0 -5.133711 4.080879 4.881024 37 6 0 -4.256755 5.182379 4.613937 38 8 0 -3.233301 4.734901 3.719773 39 1 0 -4.823499 5.993983 4.144612 40 1 0 -3.801967 5.521731 5.551047 41 1 0 -1.890670 2.851143 2.148645 42 1 0 -1.546870 -0.430064 4.265355 43 1 0 0.803034 -0.837240 5.825737 44 1 0 3.277947 -0.676820 5.647794 45 1 0 4.359715 -0.074604 3.508782 46 1 0 3.003805 0.392882 1.486818 47 1 0 0.735365 1.467518 -0.067167 48 1 0 0.560915 -0.239582 -0.447959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493824 0.000000 3 C 2.655368 1.441369 0.000000 4 C 3.373804 2.620000 1.403121 0.000000 5 C 4.739138 3.814676 2.406253 1.389602 0.000000 6 C 5.425898 4.205253 2.795385 2.435193 1.408099 7 C 5.051598 3.636015 2.465768 2.845769 2.439231 8 C 3.763199 2.297474 1.420825 2.433962 2.767008 9 N 3.684118 2.252989 2.261740 3.581388 4.130630 10 C 2.514580 1.362270 2.255100 3.643535 4.592132 11 C 3.099491 2.565265 3.720369 5.081604 6.082825 12 N 2.584958 2.841852 4.253561 5.446825 6.650762 13 C 1.539085 2.543078 3.942015 4.853477 6.188250 14 H 2.129553 3.293753 4.638172 5.448467 6.801992 15 C 2.572718 3.621934 4.901021 5.664345 6.993695 16 O 2.879851 3.889030 4.931091 5.463191 6.749036 17 N 3.767436 4.733238 6.090523 6.957635 8.277220 18 C 4.994087 5.969901 7.247559 8.018100 9.315260 19 H 5.186829 6.332197 7.546768 8.154389 9.473378 20 H 5.836862 6.777733 8.111435 8.959552 10.260167 21 H 5.235649 6.031529 7.213681 7.978833 9.204235 22 C 4.196672 5.018513 6.454255 7.475550 8.778638 23 C 3.807723 4.207415 5.617118 6.808582 8.016255 24 O 4.850244 5.008586 6.343523 7.625768 8.745084 25 H 5.237121 5.968024 7.395224 8.461353 9.739086 26 H 4.370276 5.355282 6.782332 7.722704 9.058775 27 H 3.822143 3.272437 4.315352 5.682444 6.607339 28 C 4.233906 3.606680 4.556004 5.904614 6.768026 29 C 4.329709 3.804643 4.641672 5.838220 6.689543 30 C 5.675560 5.110739 5.795639 6.935459 7.647653 31 C 6.699158 6.029753 6.693871 7.917876 8.545034 32 C 6.676276 5.947192 6.669066 7.995504 8.631489 33 C 5.528072 4.820424 5.655700 7.033735 7.770243 34 H 5.824045 5.122769 5.967917 7.369458 8.095848 35 H 7.660881 6.901451 7.585174 8.923279 9.496723 36 O 7.900335 7.242389 7.814485 8.959717 9.501198 37 C 7.773150 7.215969 7.731008 8.735421 9.282196 38 O 6.432149 5.953866 6.514199 7.485780 8.132452 39 H 8.354427 7.954969 8.568644 9.557232 10.175482 40 H 8.319351 7.642712 7.969904 8.881718 9.278842 41 H 3.641664 3.289663 4.131611 5.192365 6.132914 42 H 4.586719 3.209854 3.232934 4.499577 4.884066 43 H 5.931804 4.463011 3.452639 3.932022 3.428532 44 H 6.505688 5.289050 3.880897 3.409494 2.158960 45 H 5.484418 4.741582 3.392943 2.146172 1.085867 46 H 3.213528 2.960573 2.167167 1.086270 2.154671 47 H 1.094720 2.145464 2.962659 3.343968 4.708478 48 H 1.097499 2.136710 3.017305 3.493720 4.840480 6 7 8 9 10 6 C 0.000000 7 C 1.390964 0.000000 8 C 2.383212 1.396349 0.000000 9 N 3.722318 2.524141 1.384343 0.000000 10 C 4.582487 3.622822 2.251852 1.387471 0.000000 11 C 6.046624 4.996939 3.679989 2.525538 1.495778 12 N 6.898662 6.040912 4.653378 3.749988 2.431724 13 C 6.732519 6.148388 4.772287 4.265140 2.888070 14 H 7.415498 6.880849 5.519226 5.031892 3.672444 15 C 7.615865 7.106047 5.776403 5.316759 4.001337 16 O 7.483890 7.143243 5.917701 5.687761 4.500837 17 N 8.814504 8.186216 6.826376 6.161753 4.833698 18 C 9.895066 9.319527 8.002843 7.381556 6.109290 19 H 10.190093 9.748250 8.452170 7.975529 6.681142 20 H 10.782424 10.126229 8.787089 8.046937 6.774368 21 H 9.724480 9.144380 7.889875 7.289743 6.122991 22 C 9.190091 8.418481 7.027256 6.164899 4.843706 23 C 8.233698 7.317053 5.945770 4.922374 3.696151 24 O 8.796288 7.746646 6.435246 5.247037 4.220369 25 H 10.084323 9.245333 7.868316 6.911281 5.655320 26 H 9.553544 8.848337 7.453308 6.662641 5.313705 27 H 6.460889 5.334244 4.103999 2.861560 2.141849 28 C 6.561083 5.415762 4.260500 3.037279 2.488146 29 C 6.577550 5.579119 4.496855 3.564387 3.043220 30 C 7.401973 6.377970 5.483097 4.574511 4.310471 31 C 8.120364 6.960015 6.156538 5.088092 5.004368 32 C 8.131846 6.859249 6.021942 4.779807 4.736992 33 C 7.365858 6.094743 5.100955 3.769217 3.556688 34 H 7.652502 6.343346 5.364944 3.982191 3.805615 35 H 8.899728 7.581495 6.834914 5.571473 5.636176 36 O 9.031640 7.921326 7.248904 6.282997 6.285271 37 C 8.941194 7.988027 7.331011 6.557226 6.481995 38 O 7.940721 7.061423 6.287746 5.589792 5.364406 39 H 9.916154 8.993122 8.273678 7.482621 7.273142 40 H 8.853904 7.960645 7.480686 6.842919 6.950777 41 H 6.222503 5.407480 4.282349 3.618590 2.922448 42 H 4.239055 2.894876 2.136898 1.004756 2.126177 43 H 2.163483 1.086253 2.168901 2.859892 4.164033 44 H 1.085695 2.143611 3.372005 4.644037 5.609943 45 H 2.157992 3.412188 3.852684 5.215488 5.624495 46 H 3.420641 3.931998 3.426053 4.428882 4.204209 47 H 5.564264 5.383177 4.207683 4.334605 3.284792 48 H 5.635754 5.391361 4.189877 4.240593 3.176888 11 12 13 14 15 11 C 0.000000 12 N 1.480609 0.000000 13 C 2.655605 1.486743 0.000000 14 H 3.356429 2.076349 1.100082 0.000000 15 C 3.656762 2.451075 1.542096 2.114064 0.000000 16 O 4.457235 3.480549 2.457846 3.088607 1.225079 17 N 4.083968 2.750774 2.401461 2.625143 1.361180 18 C 5.373474 4.142853 3.776103 3.994619 2.424193 19 H 6.112813 4.816929 4.137656 4.223461 2.727388 20 H 5.848741 4.616466 4.483207 4.565806 3.320182 21 H 5.452003 4.430919 4.166994 4.628977 2.742389 22 C 3.783776 2.431694 2.658341 2.565375 2.444763 23 C 2.427542 1.365976 2.419637 2.603083 2.886610 24 O 2.767461 2.292593 3.573028 3.708334 4.082207 25 H 4.446901 3.268662 3.702623 3.649727 3.313686 26 H 4.360356 2.952775 2.911048 2.376088 2.932772 27 H 1.097302 2.082977 3.349483 3.779498 4.496853 28 C 1.533205 2.502829 3.702078 4.539814 4.209048 29 C 2.541391 3.100039 3.896769 4.897161 3.946670 30 C 3.786099 4.376798 5.212569 6.195640 5.063691 31 C 4.296048 5.066223 6.149687 7.045887 6.150663 32 C 3.849815 4.777525 6.070809 6.846411 6.355749 33 C 2.539819 3.567768 4.929401 5.640469 5.460539 34 H 2.724641 3.761053 5.203590 5.749940 5.941841 35 H 4.721968 5.667878 7.026157 7.736322 7.353503 36 O 5.650882 6.358286 7.365606 8.283870 7.194910 37 C 6.021135 6.563315 7.324794 8.308736 6.922757 38 O 5.009643 5.442288 6.046764 7.065511 5.613084 39 H 6.693722 7.050918 7.770805 8.708751 7.189138 40 H 6.683774 7.340441 8.040975 9.067772 7.680861 41 H 2.758168 2.992874 3.364608 4.437635 3.242908 42 H 2.793219 4.203951 4.970990 5.735268 5.970440 43 H 5.377331 6.585573 6.892938 7.639355 7.860958 44 H 7.050993 7.958574 7.817734 8.497291 8.682877 45 H 7.106252 7.579996 6.984645 7.543554 7.710574 46 H 5.524701 5.608022 4.742347 5.227814 5.425002 47 H 3.918732 3.347471 2.128278 2.749023 2.492179 48 H 3.786965 3.226801 2.151190 2.195736 3.293314 16 17 18 19 20 16 O 0.000000 17 N 2.280489 0.000000 18 C 2.747734 1.460090 0.000000 19 H 2.756028 2.111503 1.093858 0.000000 20 H 3.811279 2.086042 1.090486 1.780457 0.000000 21 H 2.756041 2.113085 1.093872 1.768542 1.781557 22 C 3.592042 1.463924 2.554467 3.275712 2.592379 23 C 4.054906 2.486854 3.751794 4.563789 3.907261 24 O 5.221414 3.554980 4.646691 5.547260 4.586770 25 H 4.350583 2.093678 2.634989 3.486616 2.242146 26 H 4.069837 2.137801 3.151001 3.590083 3.126908 27 H 5.411113 4.764524 6.097541 6.858562 6.440310 28 C 4.856574 4.440292 5.456629 6.340708 5.859548 29 C 4.277616 4.277579 5.024171 5.869198 5.556371 30 C 5.282014 5.215486 5.689180 6.588510 6.106916 31 C 6.524982 6.133514 6.632954 7.615159 6.874774 32 C 6.943987 6.282501 6.991589 8.007245 7.148063 33 C 6.177683 5.479837 6.423758 7.391731 6.644702 34 H 6.787878 5.907082 6.960297 7.917585 7.103518 35 H 7.989449 7.193120 7.877882 8.920836 7.934756 36 O 7.440851 7.123242 7.406910 8.376253 7.601757 37 C 6.940858 6.944059 7.043009 7.915562 7.351441 38 O 5.565007 5.781250 5.960267 6.775993 6.419521 39 H 7.185189 7.049947 6.936116 7.801967 7.141937 40 H 7.593211 7.832030 7.945664 8.763169 8.325332 41 H 3.357124 3.829067 4.547094 5.253580 5.257198 42 H 6.399802 6.674531 7.861239 8.550075 8.444464 43 H 7.961198 8.853658 9.986836 10.497174 10.738287 44 H 8.512801 9.883659 10.942547 11.233779 11.835900 45 H 7.356928 9.032520 10.010527 10.073834 10.991952 46 H 5.110227 6.760821 7.751443 7.746181 8.729574 47 H 2.308435 3.835427 4.824604 4.858590 5.788262 48 H 3.645960 4.384930 5.636768 5.711103 6.427187 21 22 23 24 25 21 H 0.000000 22 C 3.276353 0.000000 23 C 4.178714 1.536286 0.000000 24 O 5.010978 2.415518 1.223163 0.000000 25 H 3.292514 1.088332 2.108835 2.513889 0.000000 26 H 4.059191 1.102949 2.178520 2.957720 1.765767 27 H 6.281568 4.149452 2.655663 2.603190 4.734703 28 C 5.273963 4.261674 2.992272 3.043581 4.637016 29 C 4.586509 4.537104 3.642492 3.961681 4.879720 30 C 5.065229 5.485391 4.681232 4.788603 5.605751 31 C 6.076769 6.124186 5.165077 4.933127 6.092951 32 C 6.630820 5.966405 4.783712 4.294012 5.941632 33 C 6.240245 5.048345 3.695337 3.257818 5.205175 34 H 6.921663 5.234656 3.775700 3.102499 5.391462 35 H 7.541364 6.748058 5.549450 4.872396 6.624551 36 O 6.715196 7.214753 6.395914 6.151857 7.072588 37 C 6.201442 7.321537 6.710971 6.710160 7.231690 38 O 5.133100 6.303311 5.744555 5.960166 6.367996 39 H 6.040880 7.460867 7.036143 7.028467 7.238903 40 H 7.068865 8.275373 7.618978 7.649248 8.251119 41 H 4.086960 4.395730 3.744705 4.367085 4.889202 42 H 7.719435 6.562952 5.207189 5.313795 7.195031 43 H 9.772801 8.992420 7.781595 8.061792 9.749204 44 H 10.737194 10.264266 9.283808 9.806799 11.146819 45 H 9.900755 9.612308 8.944453 9.726973 10.595297 46 H 7.774245 7.388428 6.930469 7.866169 8.410717 47 H 4.959971 4.609001 4.480938 5.599857 5.613050 48 H 6.028382 4.655191 4.337427 5.343080 5.736928 26 27 28 29 30 26 H 0.000000 27 H 4.574513 0.000000 28 C 5.098327 2.132434 0.000000 29 C 5.496157 3.419389 1.414346 0.000000 30 C 6.521371 4.511524 2.379211 1.375925 0.000000 31 C 7.143709 4.732616 2.763186 2.426704 1.395908 32 C 6.886357 3.974317 2.448048 2.853509 2.422409 33 C 5.865940 2.566157 1.392658 2.437213 2.746277 34 H 5.906036 2.289354 2.142635 3.414372 3.830703 35 H 7.629050 4.654423 3.433888 3.937225 3.410195 36 O 8.272928 6.104640 4.119712 3.571887 2.264752 37 C 8.409073 6.683631 4.566403 3.593898 2.243608 38 O 7.369874 5.821465 3.701283 2.473665 1.374084 39 H 8.563314 7.362388 5.260992 4.271382 2.981892 40 H 9.351223 7.356304 5.261628 4.268367 2.983090 41 H 5.304792 3.805071 2.186952 1.085178 2.151754 42 H 7.126047 2.924361 2.930678 3.592621 4.381601 43 H 9.470261 5.591298 5.611533 5.853852 6.489602 44 H 10.635325 7.422242 7.487952 7.485167 8.208742 45 H 9.847013 7.645903 7.805480 7.658434 8.596028 46 H 7.546783 6.175910 6.430550 6.290735 7.436012 47 H 4.836476 4.768163 4.811873 4.590026 5.845966 48 H 4.571597 4.281650 5.098563 5.354630 6.716611 31 32 33 34 35 31 C 0.000000 32 C 1.377468 0.000000 33 C 2.372481 1.408858 0.000000 34 H 3.357330 2.154836 1.085161 0.000000 35 H 2.152528 1.083755 2.182885 2.504556 0.000000 36 O 1.372819 2.477329 3.695297 4.608887 2.803186 37 C 2.242956 3.596341 4.556068 5.582882 4.143041 38 O 2.263604 3.569955 4.104585 5.187983 4.415425 39 H 2.980681 4.271011 5.249317 6.249391 4.737191 40 H 2.982052 4.273217 5.253043 6.266434 4.744294 41 H 3.413881 3.938559 3.426987 4.318296 5.022275 42 H 4.634747 4.192611 3.301115 3.459556 4.867816 43 H 6.875452 6.699046 6.059026 6.256139 7.300459 44 H 8.864187 8.888061 8.205749 8.481059 9.598663 45 H 9.540216 9.680764 8.837050 9.175946 10.556068 46 H 8.515211 8.646538 7.653097 8.005217 9.616774 47 H 7.015397 7.194229 6.176272 6.611619 8.228660 48 H 7.677804 7.541480 6.309489 6.458067 8.479755 36 37 38 39 40 36 O 0.000000 37 C 1.433070 0.000000 38 O 2.321166 1.430813 0.000000 39 H 2.073283 1.095521 2.072319 0.000000 40 H 2.073289 1.095521 2.072691 1.801279 0.000000 41 H 4.415366 4.136506 2.796363 4.739495 4.728788 42 H 5.795954 6.242155 5.460639 7.212437 6.493252 43 H 7.766937 7.956490 7.195543 9.008310 7.856080 44 H 9.694309 9.600563 8.683337 10.601537 9.410450 45 H 10.453527 10.153856 8.990536 11.025581 10.104596 46 H 9.557255 9.243046 7.920903 9.985134 9.441482 47 H 8.109273 7.786796 6.384905 8.314381 8.281808 48 H 8.915896 8.844795 7.517416 9.430851 9.392312 41 42 43 44 45 41 H 0.000000 42 H 3.919819 0.000000 43 H 5.863550 2.850023 0.000000 44 H 7.169740 5.025025 2.486482 0.000000 45 H 7.034009 5.965442 4.312757 2.471489 0.000000 46 H 5.516970 5.395012 5.018247 4.305012 2.478986 47 H 3.704092 5.251682 6.327939 6.612389 5.319913 48 H 4.722838 5.166659 6.306748 6.688171 5.487613 46 47 48 46 H 0.000000 47 H 2.952209 0.000000 48 H 3.179793 1.757733 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.721632 2.217292 0.195647 2 6 0 2.150888 0.830638 -0.157112 3 6 0 3.374630 0.139436 0.162639 4 6 0 4.510659 0.462575 0.920112 5 6 0 5.531265 -0.473277 1.036457 6 6 0 5.439742 -1.728836 0.405634 7 6 0 4.328235 -2.074580 -0.355807 8 6 0 3.305613 -1.130702 -0.470393 9 7 0 2.099511 -1.192551 -1.147074 10 6 0 1.412634 -0.004999 -0.939718 11 6 0 0.032115 0.221889 -1.468908 12 7 0 -0.430653 1.574516 -1.083617 13 6 0 0.268304 2.539935 -0.194893 14 1 0 0.299240 3.489431 -0.749583 15 6 0 -0.641039 2.815210 1.019759 16 8 0 -0.286843 2.746548 2.190506 17 7 0 -1.905062 3.139215 0.632364 18 6 0 -2.884307 3.471258 1.663232 19 1 0 -2.545581 4.324265 2.258353 20 1 0 -3.830741 3.722237 1.183199 21 1 0 -3.036114 2.627186 2.342240 22 6 0 -2.245387 3.166485 -0.791191 23 6 0 -1.655164 1.965488 -1.545790 24 8 0 -2.258773 1.418497 -2.458250 25 1 0 -3.324520 3.083829 -0.905674 26 1 0 -1.934274 4.108729 -1.272730 27 1 0 0.031461 0.185655 -2.565611 28 6 0 -0.916830 -0.878431 -0.979502 29 6 0 -1.103378 -1.056739 0.411102 30 6 0 -1.943502 -2.073323 0.803423 31 6 0 -2.577132 -2.911292 -0.115750 32 6 0 -2.404629 -2.758602 -1.473817 33 6 0 -1.558678 -1.712359 -1.891694 34 1 0 -1.432926 -1.530671 -2.954120 35 1 0 -2.908405 -3.402666 -2.185095 36 8 0 -3.341152 -3.837279 0.550174 37 6 0 -3.175235 -3.560043 1.946348 38 8 0 -2.289286 -2.444541 2.080426 39 1 0 -4.146968 -3.310514 2.386388 40 1 0 -2.740750 -4.434794 2.442532 41 1 0 -0.600645 -0.425345 1.136508 42 1 0 1.717074 -2.001816 -1.603546 43 1 0 4.258529 -3.043190 -0.842512 44 1 0 6.251978 -2.440739 0.516094 45 1 0 6.413989 -0.236939 1.623014 46 1 0 4.588602 1.427216 1.413442 47 1 0 1.801589 2.390821 1.273565 48 1 0 2.377699 2.951135 -0.289692 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1957948 0.1465501 0.1060095 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2770.8448786701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 473 RedAO= T EigKep= 3.52D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/385260/Gau-25353.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999456 0.000973 0.006044 -0.032418 Ang= 3.78 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -1314.93067923 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0092 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 0.001284927 0.001848170 0.002432230 2 6 0.001134964 -0.000835829 -0.002887820 3 6 0.000071291 -0.000087434 -0.001537456 4 6 0.000405888 -0.000112609 -0.000155012 5 6 0.000159904 -0.000035225 -0.000034219 6 6 -0.000057141 -0.000104917 0.000047446 7 6 0.000150603 -0.000324301 0.000401477 8 6 -0.002625277 0.000453250 0.001149035 9 7 0.003478846 -0.000024738 -0.005190318 10 6 -0.002857650 -0.000328266 0.003091074 11 6 0.000345117 -0.001314537 0.000253032 12 7 0.001649310 0.001515322 0.001909599 13 6 0.000203038 -0.003134300 -0.002139818 14 1 -0.000037716 -0.000219286 0.000575405 15 6 -0.002314338 0.000657145 0.003890707 16 8 0.001026675 -0.000762054 -0.001458840 17 7 0.000050221 0.000573404 -0.001832693 18 6 -0.001073571 -0.000697701 -0.000032217 19 1 0.000528845 0.000031195 -0.000546752 20 1 -0.000751970 0.000416886 -0.000401267 21 1 0.000144582 0.000088234 0.000752681 22 6 -0.000633075 0.000841180 0.001005040 23 6 0.000064600 -0.002009066 -0.002493036 24 8 -0.000636509 0.001377228 0.000742931 25 1 -0.001187308 0.000853378 -0.001125790 26 1 0.000304647 0.000060302 0.000533983 27 1 -0.000092259 -0.000708290 -0.000054446 28 6 0.002160858 0.001467969 -0.001465490 29 6 -0.000067888 -0.000896533 -0.000217877 30 6 -0.000521950 0.000643369 0.000713218 31 6 0.000562814 0.000879931 -0.000147240 32 6 0.000134928 -0.000844858 -0.000317845 33 6 -0.001002319 -0.000292678 0.000094710 34 1 -0.000032572 -0.000594451 0.000051036 35 1 -0.000416436 -0.000127992 0.000271845 36 8 -0.000155390 0.000036112 0.000112048 37 6 -0.000060524 -0.000159168 -0.000091209 38 8 0.000297931 0.000026786 -0.000036469 39 1 -0.000495808 0.000451543 -0.000475761 40 1 0.000424105 0.000024386 0.000689813 41 1 0.000015279 0.000268335 -0.000262621 42 1 -0.002128234 0.000438762 0.002814560 43 1 -0.000077983 -0.000107588 0.000480215 44 1 0.000225687 -0.000127078 0.000597789 45 1 0.000465567 0.000058379 -0.000098555 46 1 0.000224806 0.000120980 -0.000442168 47 1 0.000952649 0.000917414 0.000228323 48 1 0.000757839 -0.000200758 0.000606721 ------------------------------------------------------------------- Cartesian Forces: Max 0.005190318 RMS 0.001176887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003428931 RMS 0.000584345 Search for a local minimum. Step number 7 out of a maximum of 288 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 6 7 DE= -1.12D-03 DEPred=-8.83D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 9.52D-01 DXNew= 2.2929D+00 2.8574D+00 Trust test= 1.27D+00 RLast= 9.52D-01 DXMaxT set to 2.29D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00058 0.00510 0.00713 0.00901 0.01013 Eigenvalues --- 0.01031 0.01219 0.01377 0.01449 0.01608 Eigenvalues --- 0.01795 0.01875 0.02068 0.02241 0.02541 Eigenvalues --- 0.02729 0.02795 0.02810 0.02812 0.02815 Eigenvalues --- 0.02819 0.02819 0.02845 0.02861 0.02864 Eigenvalues --- 0.02866 0.02868 0.02868 0.02892 0.03064 Eigenvalues --- 0.03087 0.03160 0.03358 0.03715 0.03950 Eigenvalues --- 0.04867 0.05233 0.05405 0.05761 0.06263 Eigenvalues --- 0.06738 0.06768 0.07417 0.07426 0.07493 Eigenvalues --- 0.07626 0.09658 0.09913 0.10010 0.10666 Eigenvalues --- 0.11246 0.11811 0.12083 0.14739 0.15764 Eigenvalues --- 0.15952 0.15989 0.15995 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16148 Eigenvalues --- 0.17813 0.20385 0.21435 0.21994 0.22019 Eigenvalues --- 0.22432 0.22601 0.22969 0.23405 0.23793 Eigenvalues --- 0.23812 0.24251 0.24493 0.24644 0.24925 Eigenvalues --- 0.24972 0.24992 0.25002 0.25123 0.25368 Eigenvalues --- 0.28168 0.28646 0.29233 0.30559 0.31014 Eigenvalues --- 0.31649 0.31695 0.31740 0.31772 0.31880 Eigenvalues --- 0.31986 0.32104 0.32131 0.32159 0.32169 Eigenvalues --- 0.32242 0.32593 0.32987 0.33250 0.33288 Eigenvalues --- 0.33337 0.33357 0.33379 0.33526 0.34025 Eigenvalues --- 0.35393 0.36044 0.37747 0.38055 0.39660 Eigenvalues --- 0.41754 0.43539 0.45433 0.48744 0.49077 Eigenvalues --- 0.50019 0.50768 0.50994 0.51307 0.52662 Eigenvalues --- 0.53005 0.54412 0.55819 0.56138 0.56832 Eigenvalues --- 0.56855 0.56987 0.57228 0.59016 0.63137 Eigenvalues --- 0.74138 0.99719 1.00570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.40692308D-04. EnCoef did 100 forward-backward iterations DidBck=F Rises=F En-DIIS coefs: 0.82301 0.00424 0.03453 0.13822 Iteration 1 RMS(Cart)= 0.19534978 RMS(Int)= 0.06170416 Iteration 2 RMS(Cart)= 0.14229414 RMS(Int)= 0.01357292 Iteration 3 RMS(Cart)= 0.02506585 RMS(Int)= 0.00387097 Iteration 4 RMS(Cart)= 0.00044804 RMS(Int)= 0.00385821 Iteration 5 RMS(Cart)= 0.00000137 RMS(Int)= 0.00385821 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00385821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82292 -0.00134 -0.00129 0.00115 -0.00402 2.81890 R2 2.90845 0.00271 -0.00118 0.02026 0.01205 2.92050 R3 2.06872 0.00125 0.00002 -0.00057 -0.00056 2.06816 R4 2.07397 0.00016 0.00053 -0.00617 -0.00563 2.06834 R5 2.72379 0.00003 -0.00073 0.00622 0.00348 2.72727 R6 2.57432 0.00216 0.00240 -0.00911 -0.00696 2.56736 R7 2.65151 0.00088 0.00126 -0.00242 -0.00143 2.65008 R8 2.68497 0.00150 0.00236 -0.00617 -0.00209 2.68288 R9 2.62597 0.00070 0.00028 0.00428 0.00452 2.63049 R10 2.05275 0.00051 0.00018 -0.00271 -0.00253 2.05022 R11 2.66092 0.00088 0.00116 -0.00194 -0.00056 2.66036 R12 2.05199 0.00047 0.00014 -0.00286 -0.00272 2.04927 R13 2.62854 0.00055 0.00026 0.00375 0.00428 2.63282 R14 2.05167 0.00063 0.00025 -0.00317 -0.00292 2.04874 R15 2.63872 0.00103 0.00119 -0.00108 0.00015 2.63887 R16 2.05272 0.00047 0.00018 -0.00243 -0.00224 2.05048 R17 2.61603 -0.00110 -0.00116 0.00603 0.00800 2.62403 R18 2.62194 -0.00180 -0.00184 0.00740 0.00556 2.62750 R19 1.89871 0.00343 0.00156 -0.00700 -0.00544 1.89327 R20 2.82661 -0.00101 0.00132 -0.00726 0.00094 2.82755 R21 2.79795 -0.00072 0.00347 -0.02988 -0.02235 2.77560 R22 2.07360 0.00066 0.00047 -0.00506 -0.00459 2.06901 R23 2.89734 -0.00043 -0.00094 0.00369 0.00276 2.90009 R24 2.80954 -0.00017 0.00008 0.00577 0.00147 2.81101 R25 2.58132 0.00258 0.00383 -0.01697 -0.01240 2.56892 R26 2.07885 -0.00035 -0.00059 -0.00119 -0.00178 2.07707 R27 2.91414 0.00088 -0.00059 0.01495 0.01339 2.92753 R28 2.31506 0.00005 -0.00007 0.00206 0.00199 2.31705 R29 2.57226 0.00198 0.00240 -0.01341 -0.01168 2.56058 R30 2.75917 0.00015 -0.00029 0.00106 0.00077 2.75994 R31 2.76642 -0.00045 0.00053 -0.00930 -0.00829 2.75813 R32 2.06709 0.00074 0.00035 -0.00374 -0.00339 2.06370 R33 2.06072 0.00085 0.00036 -0.00202 -0.00165 2.05907 R34 2.06712 0.00060 0.00039 -0.00480 -0.00441 2.06271 R35 2.90316 0.00018 0.00018 -0.00677 -0.00415 2.89901 R36 2.05665 0.00158 0.00065 -0.00293 -0.00228 2.05437 R37 2.08427 -0.00039 -0.00034 -0.00139 -0.00172 2.08255 R38 2.31144 0.00032 -0.00083 0.00755 0.00672 2.31816 R39 2.67273 0.00002 -0.00027 0.00444 0.00418 2.67690 R40 2.63174 0.00107 0.00161 -0.00237 -0.00075 2.63099 R41 2.60012 0.00105 0.00133 -0.00206 -0.00073 2.59939 R42 2.05069 0.00022 0.00005 -0.00249 -0.00244 2.04825 R43 2.63788 -0.00013 -0.00027 0.00557 0.00529 2.64317 R44 2.59664 0.00020 0.00019 0.00083 0.00103 2.59767 R45 2.60304 0.00119 0.00133 -0.00093 0.00038 2.60342 R46 2.59425 0.00025 0.00028 0.00076 0.00104 2.59529 R47 2.66236 0.00008 -0.00016 0.00413 0.00397 2.66632 R48 2.04800 0.00051 0.00016 -0.00281 -0.00265 2.04534 R49 2.05066 0.00056 0.00029 -0.00280 -0.00251 2.04815 R50 2.70811 0.00017 0.00011 0.00039 0.00051 2.70862 R51 2.70384 0.00027 0.00063 -0.00286 -0.00223 2.70162 R52 2.07023 0.00079 0.00027 -0.00351 -0.00324 2.06700 R53 2.07023 0.00078 0.00031 -0.00376 -0.00345 2.06679 A1 1.98889 -0.00094 -0.00485 0.01458 -0.02452 1.96437 A2 1.93764 0.00012 0.00201 -0.00437 0.00602 1.94367 A3 1.92248 -0.00047 -0.00012 -0.00312 0.00845 1.93093 A4 1.86042 0.00098 0.00226 -0.00201 0.00921 1.86964 A5 1.88819 0.00062 -0.00018 0.00339 0.01456 1.90275 A6 1.86062 -0.00022 0.00120 -0.00983 -0.01292 1.84770 A7 2.26104 -0.00012 0.00583 -0.03138 -0.01007 2.25097 A8 2.15238 0.00054 -0.00597 0.03278 0.00795 2.16032 A9 1.86856 -0.00041 0.00024 -0.00133 0.00229 1.87086 A10 2.34161 0.00042 0.00124 -0.00484 -0.00171 2.33990 A11 1.86357 -0.00039 -0.00058 0.00015 -0.00331 1.86026 A12 2.07799 -0.00003 -0.00066 0.00463 0.00492 2.08292 A13 2.07687 -0.00006 0.00027 -0.00124 -0.00142 2.07546 A14 2.10340 0.00002 -0.00023 0.00146 0.00146 2.10486 A15 2.10289 0.00004 -0.00004 -0.00022 -0.00004 2.10285 A16 2.11211 0.00012 0.00024 -0.00230 -0.00201 2.11010 A17 2.08944 -0.00015 -0.00026 0.00137 0.00108 2.09052 A18 2.08163 0.00003 0.00002 0.00093 0.00092 2.08256 A19 2.11626 0.00012 0.00008 0.00042 0.00087 2.11713 A20 2.08343 0.00010 0.00028 -0.00008 0.00002 2.08344 A21 2.08349 -0.00022 -0.00036 -0.00034 -0.00089 2.08261 A22 2.05118 -0.00001 0.00002 0.00057 0.00079 2.05197 A23 2.11554 -0.00015 -0.00026 -0.00076 -0.00112 2.11442 A24 2.11647 0.00015 0.00024 0.00018 0.00032 2.11679 A25 2.13192 -0.00015 0.00004 -0.00210 -0.00317 2.12875 A26 1.87554 -0.00002 -0.00037 0.00344 0.00482 1.88036 A27 2.27572 0.00017 0.00033 -0.00130 -0.00164 2.27408 A28 1.89655 0.00093 0.00144 -0.00785 -0.00830 1.88825 A29 2.20145 -0.00076 -0.00020 -0.00698 -0.00871 2.19275 A30 2.17590 -0.00019 0.00021 -0.00215 -0.00369 2.17221 A31 1.92048 -0.00010 -0.00072 0.00539 0.00419 1.92467 A32 2.22732 -0.00015 -0.00007 -0.01072 -0.01933 2.20800 A33 2.13396 0.00025 0.00097 0.00361 0.01331 2.14727 A34 1.91238 0.00033 -0.00043 0.00446 -0.00241 1.90996 A35 1.92745 -0.00020 -0.00039 0.01103 0.01195 1.93939 A36 1.92778 0.00010 -0.00203 0.02652 0.02705 1.95482 A37 1.86509 0.00007 -0.00032 -0.00509 -0.00443 1.86066 A38 1.95963 -0.00075 0.00243 -0.02647 -0.02117 1.93846 A39 1.87021 0.00044 0.00078 -0.01144 -0.01225 1.85797 A40 2.21660 0.00004 -0.00583 0.02300 -0.00794 2.20866 A41 2.04162 -0.00035 -0.00104 -0.02137 -0.01884 2.02278 A42 2.02398 0.00031 -0.00027 0.01137 0.00650 2.03048 A43 2.04821 0.00035 -0.00611 0.02484 -0.00189 2.04633 A44 1.85702 0.00015 -0.00132 0.02756 0.03077 1.88779 A45 1.97618 0.00075 0.00477 -0.04895 -0.03498 1.94121 A46 1.84655 0.00003 -0.00017 0.00517 0.00855 1.85510 A47 1.88549 -0.00138 0.00316 -0.01649 -0.00727 1.87822 A48 1.83348 0.00010 -0.00037 0.01245 0.00952 1.84299 A49 2.18003 -0.00119 0.00008 -0.01085 -0.00941 2.17062 A50 1.94541 0.00137 -0.00004 0.01843 0.01530 1.96070 A51 2.15772 -0.00017 -0.00033 -0.00730 -0.00616 2.15157 A52 2.06690 0.00096 0.00101 -0.00136 0.00033 2.06723 A53 2.09101 -0.00013 -0.00091 0.00770 0.00468 2.09569 A54 2.12517 -0.00082 -0.00022 -0.00569 -0.00524 2.11993 A55 1.93240 -0.00017 -0.00047 0.00096 0.00049 1.93290 A56 1.90035 0.00080 0.00118 -0.00253 -0.00135 1.89900 A57 1.93463 -0.00083 -0.00069 -0.00020 -0.00089 1.93374 A58 1.90580 -0.00013 0.00041 -0.00124 -0.00083 1.90497 A59 1.88283 0.00032 -0.00003 0.00004 0.00001 1.88284 A60 1.90752 0.00001 -0.00041 0.00303 0.00262 1.91014 A61 1.95386 -0.00055 -0.00262 0.02275 0.02126 1.97512 A62 1.90857 -0.00037 0.00081 -0.00580 -0.00500 1.90357 A63 1.95508 0.00028 -0.00159 0.00758 0.00548 1.96055 A64 1.84409 0.00120 0.00350 -0.01317 -0.00967 1.83442 A65 1.92307 -0.00038 0.00010 -0.01108 -0.01174 1.91133 A66 1.87407 -0.00011 0.00018 -0.00254 -0.00232 1.87175 A67 1.98446 0.00076 -0.00040 0.01299 0.01207 1.99652 A68 2.17339 -0.00014 -0.00113 -0.00246 -0.00353 2.16986 A69 2.12518 -0.00064 0.00064 -0.01106 -0.01016 2.11502 A70 2.07825 0.00114 0.00219 -0.00746 -0.00540 2.07285 A71 2.10123 -0.00118 -0.00216 0.00480 0.00250 2.10373 A72 2.10334 0.00003 -0.00018 0.00352 0.00326 2.10660 A73 2.04208 0.00014 0.00000 -0.00153 -0.00153 2.04054 A74 2.12092 0.00008 0.00091 -0.00232 -0.00145 2.11947 A75 2.12016 -0.00022 -0.00094 0.00397 0.00299 2.12315 A76 2.13286 -0.00013 0.00016 -0.00083 -0.00068 2.13218 A77 2.23730 0.00005 -0.00038 0.00226 0.00188 2.23918 A78 1.91299 0.00008 0.00022 -0.00140 -0.00118 1.91181 A79 2.12447 0.00002 -0.00004 0.00119 0.00113 2.12560 A80 1.91572 -0.00001 0.00003 -0.00158 -0.00154 1.91417 A81 2.24300 -0.00001 0.00000 0.00038 0.00039 2.24339 A82 2.03750 0.00010 -0.00013 0.00007 -0.00006 2.03744 A83 2.12114 -0.00007 -0.00021 0.00149 0.00128 2.12242 A84 2.12443 -0.00003 0.00033 -0.00150 -0.00117 2.12326 A85 2.12603 -0.00017 0.00018 -0.00237 -0.00216 2.12386 A86 2.08015 0.00002 -0.00028 0.00242 0.00214 2.08229 A87 2.07637 0.00016 0.00015 -0.00009 0.00006 2.07643 A88 1.85216 0.00004 0.00000 0.00086 0.00086 1.85302 A89 1.89000 -0.00010 -0.00006 0.00052 0.00046 1.89046 A90 1.90996 -0.00005 -0.00014 0.00051 0.00037 1.91034 A91 1.90997 -0.00004 -0.00004 -0.00026 -0.00030 1.90967 A92 1.91135 0.00002 -0.00012 0.00084 0.00071 1.91206 A93 1.91187 -0.00006 -0.00037 0.00176 0.00139 1.91326 A94 1.93022 0.00022 0.00071 -0.00329 -0.00258 1.92764 A95 1.85392 -0.00002 -0.00021 0.00159 0.00138 1.85530 D1 -3.02643 -0.00066 0.04839 -0.41957 -0.36836 2.88840 D2 0.17502 -0.00091 0.04578 -0.42144 -0.37286 -0.19784 D3 -0.92567 0.00004 0.04935 -0.41513 -0.36925 -1.29492 D4 2.27577 -0.00020 0.04675 -0.41700 -0.37374 1.90203 D5 1.13114 -0.00045 0.05204 -0.43196 -0.37617 0.75496 D6 -1.95060 -0.00070 0.04944 -0.43382 -0.38067 -2.33127 D7 -0.20068 0.00094 -0.06958 0.59810 0.52419 0.32350 D8 -2.26282 0.00058 -0.06486 0.55580 0.49081 -1.77201 D9 2.01518 -0.00002 -0.06610 0.54958 0.47968 2.49486 D10 -2.34422 0.00068 -0.07060 0.59575 0.52570 -1.81852 D11 1.87683 0.00032 -0.06589 0.55345 0.49233 2.36916 D12 -0.12836 -0.00028 -0.06713 0.54723 0.48120 0.35284 D13 1.94377 0.00016 -0.07305 0.60648 0.52900 2.47277 D14 -0.11837 -0.00020 -0.06833 0.56418 0.49562 0.37725 D15 -2.12356 -0.00081 -0.06957 0.55796 0.48449 -1.63906 D16 0.05753 -0.00038 -0.00324 -0.00138 -0.00426 0.05327 D17 -3.09007 -0.00047 -0.00197 -0.01316 -0.01485 -3.10492 D18 -3.13637 -0.00015 -0.00112 0.00140 -0.00011 -3.13648 D19 -0.00079 -0.00023 0.00015 -0.01038 -0.01070 -0.01149 D20 3.08681 0.00046 0.00385 -0.00015 0.00500 3.09181 D21 -0.11158 0.00034 0.00864 -0.03426 -0.02314 -0.13472 D22 -0.00652 0.00026 0.00158 -0.00042 0.00178 -0.00474 D23 3.07828 0.00014 0.00637 -0.03453 -0.02636 3.05192 D24 3.12736 -0.00003 0.00195 -0.01445 -0.01262 3.11473 D25 -0.00750 -0.00005 0.00159 -0.01376 -0.01227 -0.01977 D26 -0.00766 0.00006 0.00055 -0.00153 -0.00096 -0.00861 D27 3.14067 0.00004 0.00020 -0.00084 -0.00060 3.14007 D28 -3.12815 0.00002 -0.00140 0.01024 0.00891 -3.11924 D29 0.00770 0.00011 -0.00180 0.01723 0.01559 0.02329 D30 0.00852 -0.00004 -0.00035 0.00054 0.00016 0.00867 D31 -3.13882 0.00004 -0.00076 0.00753 0.00684 -3.13198 D32 0.00276 -0.00003 -0.00024 0.00046 0.00020 0.00296 D33 -3.13746 -0.00002 -0.00023 0.00115 0.00091 -3.13655 D34 3.13762 -0.00001 0.00011 -0.00022 -0.00014 3.13747 D35 -0.00261 0.00001 0.00012 0.00046 0.00056 -0.00204 D36 0.00175 -0.00001 -0.00030 0.00166 0.00136 0.00311 D37 -3.13932 0.00001 -0.00014 0.00212 0.00198 -3.13734 D38 -3.14120 -0.00003 -0.00031 0.00097 0.00065 -3.14055 D39 0.00091 0.00000 -0.00015 0.00144 0.00128 0.00219 D40 -0.00111 0.00002 0.00050 -0.00259 -0.00210 -0.00321 D41 3.14112 0.00000 0.00022 -0.00110 -0.00090 3.14022 D42 3.13996 0.00000 0.00034 -0.00306 -0.00272 3.13723 D43 -0.00100 -0.00002 0.00006 -0.00157 -0.00153 -0.00252 D44 -0.00404 0.00000 -0.00017 0.00152 0.00137 -0.00267 D45 -3.13844 -0.00010 0.00034 -0.00724 -0.00700 3.13775 D46 3.13692 0.00002 0.00011 0.00003 0.00017 3.13709 D47 0.00251 -0.00008 0.00062 -0.00874 -0.00819 -0.00568 D48 -0.01176 0.00004 0.00279 -0.01768 -0.01467 -0.02642 D49 -3.01219 0.00023 -0.01374 0.11074 0.09653 -2.91566 D50 3.12346 0.00013 0.00234 -0.00991 -0.00724 3.11621 D51 0.12302 0.00032 -0.01420 0.11851 0.10396 0.22698 D52 0.01159 -0.00019 -0.00277 0.01141 0.00804 0.01964 D53 -3.07680 -0.00007 -0.00724 0.04391 0.03626 -3.04053 D54 3.01458 -0.00044 0.01345 -0.11516 -0.10202 2.91256 D55 -0.07380 -0.00031 0.00898 -0.08266 -0.07381 -0.14761 D56 0.06093 -0.00002 -0.03458 0.27342 0.23972 0.30065 D57 2.11083 0.00016 -0.03545 0.27645 0.23994 2.35077 D58 -2.10670 0.00063 -0.03598 0.28576 0.24980 -1.85690 D59 3.13941 -0.00017 -0.02929 0.23549 0.20777 -2.93600 D60 -1.09388 0.00001 -0.03016 0.23852 0.20799 -0.88589 D61 0.97178 0.00049 -0.03069 0.24783 0.21785 1.18963 D62 -0.10305 0.00009 0.00479 -0.04012 -0.03667 -0.13972 D63 3.08856 0.00014 0.05204 -0.36836 -0.31625 2.77230 D64 -2.19162 0.00010 0.00567 -0.05280 -0.04704 -2.23866 D65 0.99999 0.00015 0.05292 -0.38105 -0.32663 0.67336 D66 2.04586 -0.00006 0.00356 -0.02119 -0.01842 2.02744 D67 -1.04572 -0.00001 0.05081 -0.34943 -0.29801 -1.34372 D68 1.03926 0.00003 0.00319 -0.00133 -0.00049 1.03878 D69 -2.07362 0.00004 0.00758 -0.03559 -0.03032 -2.10394 D70 -1.10097 0.00006 0.00351 -0.00765 -0.00171 -1.10268 D71 2.06933 0.00007 0.00789 -0.04191 -0.03154 2.03779 D72 3.13957 0.00012 0.00203 0.02031 0.02219 -3.12143 D73 0.02668 0.00013 0.00642 -0.01395 -0.00764 0.01904 D74 0.18548 -0.00058 0.04638 -0.39579 -0.34801 -0.16254 D75 2.25322 -0.00017 0.04107 -0.34179 -0.30308 1.95014 D76 -2.07379 -0.00064 0.04196 -0.33241 -0.29146 -2.36525 D77 -3.00570 -0.00065 -0.00057 -0.07123 -0.06798 -3.07368 D78 -0.93795 -0.00024 -0.00588 -0.01724 -0.02304 -0.96100 D79 1.01822 -0.00071 -0.00498 -0.00785 -0.01143 1.00679 D80 2.84224 -0.00049 -0.03717 0.25311 0.21860 3.06084 D81 -0.28054 0.00048 -0.02295 0.28471 0.26337 -0.01717 D82 -0.25492 -0.00044 0.00583 -0.03891 -0.03126 -0.28618 D83 2.90548 0.00053 0.02005 -0.00731 0.01351 2.91899 D84 -0.04272 0.00108 0.00318 0.05641 0.06781 0.02509 D85 3.10644 0.00020 0.00934 0.01577 0.03498 3.14143 D86 2.25628 0.00098 0.00157 0.03590 0.03224 2.28853 D87 -0.87774 0.00010 0.00773 -0.00474 -0.00059 -0.87832 D88 -2.06194 0.00047 0.00257 0.04051 0.04323 -2.01871 D89 1.08723 -0.00041 0.00873 -0.00012 0.01040 1.09762 D90 -3.10890 0.00019 -0.00732 0.01306 0.00537 -3.10353 D91 0.01727 0.00046 -0.01207 0.06000 0.04832 0.06559 D92 0.04015 -0.00067 -0.00128 -0.02694 -0.02703 0.01312 D93 -3.11686 -0.00040 -0.00604 0.02000 0.01593 -3.10094 D94 1.02759 0.00002 -0.00716 0.06272 0.05581 1.08340 D95 3.12298 0.00027 -0.00619 0.06017 0.05424 -3.10596 D96 -1.06131 0.00027 -0.00638 0.06217 0.05605 -1.00526 D97 -2.09826 -0.00026 -0.00229 0.01469 0.01214 -2.08612 D98 -0.00287 -0.00002 -0.00132 0.01214 0.01057 0.00770 D99 2.09602 -0.00001 -0.00151 0.01414 0.01238 2.10840 D100 0.75007 -0.00079 0.01191 -0.09039 -0.07939 0.67067 D101 2.78758 0.00013 0.01516 -0.09669 -0.08183 2.70574 D102 -1.42021 -0.00008 0.01491 -0.09894 -0.08461 -1.50481 D103 -2.40748 -0.00049 0.00702 -0.04179 -0.03506 -2.44254 D104 -0.36997 0.00042 0.01027 -0.04809 -0.03750 -0.40747 D105 1.70543 0.00022 0.01002 -0.05034 -0.04027 1.66516 D106 -0.61641 0.00031 -0.00762 0.07076 0.06300 -0.55341 D107 2.50695 -0.00063 -0.02152 0.04023 0.01986 2.52680 D108 -2.69243 0.00032 -0.00930 0.07351 0.06356 -2.62888 D109 0.43093 -0.00062 -0.02320 0.04298 0.02041 0.45134 D110 1.57159 -0.00002 -0.01149 0.08905 0.07696 1.64855 D111 -1.58823 -0.00095 -0.02539 0.05852 0.03381 -1.55442 D112 -3.11979 0.00014 0.00350 -0.01864 -0.01511 -3.13490 D113 0.01371 0.00016 0.00109 -0.00158 -0.00049 0.01322 D114 -0.00694 0.00011 -0.00095 0.01568 0.01475 0.00782 D115 3.12656 0.00013 -0.00336 0.03274 0.02938 -3.12725 D116 3.10733 -0.00008 -0.00381 0.02232 0.01856 3.12589 D117 -0.07298 0.00008 -0.00173 0.02138 0.01970 -0.05328 D118 -0.00514 -0.00009 0.00056 -0.01225 -0.01171 -0.01685 D119 3.09773 0.00007 0.00265 -0.01319 -0.01057 3.08717 D120 0.01446 -0.00007 0.00027 -0.00778 -0.00749 0.00697 D121 -3.13773 -0.00007 -0.00006 -0.00383 -0.00388 3.14157 D122 -3.11903 -0.00009 0.00266 -0.02480 -0.02213 -3.14116 D123 0.01196 -0.00009 0.00232 -0.02085 -0.01852 -0.00656 D124 -0.01012 0.00001 0.00085 -0.00422 -0.00337 -0.01349 D125 3.13205 0.00001 0.00005 0.00227 0.00231 3.13436 D126 3.14032 0.00001 0.00114 -0.00753 -0.00639 3.13393 D127 -0.00070 0.00000 0.00033 -0.00105 -0.00071 -0.00141 D128 -3.13228 -0.00002 0.00041 -0.00577 -0.00536 -3.13763 D129 -0.00020 -0.00001 0.00011 -0.00223 -0.00212 -0.00232 D130 -0.00230 0.00001 -0.00123 0.00802 0.00679 0.00449 D131 -3.12725 -0.00003 -0.00091 0.00411 0.00320 -3.12405 D132 3.13860 0.00002 -0.00026 0.00021 -0.00004 3.13855 D133 0.01365 -0.00002 0.00006 -0.00370 -0.00364 0.01001 D134 0.00128 0.00001 -0.00062 0.00384 0.00321 0.00450 D135 -3.13968 0.00000 -0.00150 0.01090 0.00939 -3.13030 D136 0.00969 0.00003 0.00053 0.00015 0.00069 0.01038 D137 -3.09326 -0.00013 -0.00155 0.00104 -0.00049 -3.09375 D138 3.13461 0.00007 0.00021 0.00410 0.00431 3.13892 D139 0.03166 -0.00009 -0.00187 0.00499 0.00313 0.03478 D140 -0.00140 -0.00002 0.00069 -0.00519 -0.00450 -0.00590 D141 2.08106 -0.00008 0.00042 -0.00357 -0.00315 2.07791 D142 -2.08450 0.00013 0.00119 -0.00747 -0.00628 -2.09077 D143 0.00099 0.00002 -0.00049 0.00457 0.00408 0.00507 D144 -2.08060 0.00013 -0.00022 0.00316 0.00294 -2.07766 D145 2.08288 -0.00012 -0.00078 0.00558 0.00480 2.08768 Item Value Threshold Converged? Maximum Force 0.003429 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 1.932182 0.001800 NO RMS Displacement 0.321283 0.001200 NO Predicted change in Energy=-6.005116D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098372 1.200533 0.389952 2 6 0 0.027826 0.501545 1.705854 3 6 0 1.103834 0.108373 2.583623 4 6 0 2.496005 0.274739 2.555185 5 6 0 3.254570 -0.218906 3.612796 6 6 0 2.642523 -0.878767 4.695337 7 6 0 1.262416 -1.063234 4.743973 8 6 0 0.506032 -0.565942 3.680679 9 7 0 -0.863974 -0.604797 3.457692 10 6 0 -1.128712 0.060132 2.265619 11 6 0 -2.515481 0.325900 1.770568 12 7 0 -2.457291 0.782805 0.375873 13 6 0 -1.231020 1.122966 -0.394367 14 1 0 -1.127937 0.348644 -1.167613 15 6 0 -1.508540 2.441183 -1.159382 16 8 0 -0.756842 3.409853 -1.164555 17 7 0 -2.670025 2.397741 -1.855863 18 6 0 -3.038856 3.555405 -2.666314 19 1 0 -2.299356 3.729914 -3.450721 20 1 0 -4.009200 3.368093 -3.125224 21 1 0 -3.095090 4.456174 -2.052390 22 6 0 -3.537407 1.227876 -1.759359 23 6 0 -3.601329 0.639068 -0.344211 24 8 0 -4.636810 0.147793 0.093128 25 1 0 -4.558106 1.522583 -1.989933 26 1 0 -3.256057 0.437872 -2.474357 27 1 0 -3.118077 -0.588215 1.775519 28 6 0 -3.256464 1.339773 2.652722 29 6 0 -2.708712 2.636888 2.807943 30 6 0 -3.399626 3.512277 3.613200 31 6 0 -4.584662 3.150182 4.262008 32 6 0 -5.136966 1.896312 4.117983 33 6 0 -4.445532 0.989780 3.286770 34 1 0 -4.871051 0.008415 3.111986 35 1 0 -6.062593 1.624439 4.608678 36 8 0 -5.049761 4.210285 5.000934 37 6 0 -4.116267 5.278770 4.797499 38 8 0 -3.084575 4.813746 3.923877 39 1 0 -4.629553 6.128438 4.338134 40 1 0 -3.681046 5.569122 5.757941 41 1 0 -1.790822 2.926295 2.309413 42 1 0 -1.559034 -0.850802 4.136022 43 1 0 0.793442 -1.573319 5.578985 44 1 0 3.256788 -1.249937 5.507918 45 1 0 4.331747 -0.093817 3.607437 46 1 0 2.974336 0.785564 1.726134 47 1 0 0.337732 2.261205 0.514248 48 1 0 0.900874 0.782885 -0.226106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491697 0.000000 3 C 2.648766 1.443210 0.000000 4 C 3.360651 2.620060 1.402364 0.000000 5 C 4.728966 3.816721 2.406652 1.391994 0.000000 6 C 5.415951 4.204629 2.793088 2.435629 1.407805 7 C 5.043524 3.633581 2.462706 2.846525 2.441543 8 C 3.757060 2.295243 1.419718 2.435872 2.771192 9 N 3.687323 2.255711 2.268232 3.588532 4.139490 10 C 2.514831 1.358588 2.255597 3.642592 4.594118 11 C 3.082744 2.550185 3.715887 5.072793 6.081456 12 N 2.589615 2.832625 4.243893 5.435317 6.641269 13 C 1.545463 2.526220 3.917827 4.828049 6.162669 14 H 2.157674 3.100964 4.371533 5.195925 6.510053 15 C 2.553784 3.785788 5.126069 5.876042 7.248239 16 O 2.833545 4.160915 5.330171 5.852044 7.216814 17 N 3.760454 4.853843 6.260372 7.117046 8.476668 18 C 4.972764 6.151947 7.523679 8.286224 9.658150 19 H 5.186293 6.513710 7.817325 8.426425 9.814915 20 H 5.824683 6.917659 8.328255 9.173527 10.537070 21 H 5.173242 6.286183 7.617542 8.365075 9.709216 22 C 4.223645 5.024554 6.454138 7.478357 8.779760 23 C 3.813401 4.170425 5.567083 6.761414 7.962247 24 O 4.859867 4.948217 6.257724 7.546846 8.648491 25 H 5.239308 5.977636 7.414510 8.483849 9.770428 26 H 4.476395 5.316211 6.685834 7.642586 8.937172 27 H 3.932551 3.330035 4.354629 5.733278 6.642485 28 C 4.049005 3.519339 4.531371 5.851043 6.763490 29 C 3.973602 3.641830 4.580307 5.721250 6.660636 30 C 5.288617 4.944683 5.738269 6.808781 7.628896 31 C 6.381595 5.901207 6.665476 7.830534 8.557207 32 C 6.464603 5.868460 6.670725 7.958272 8.668752 33 C 5.392868 4.769549 5.662752 7.016511 7.801205 34 H 5.790145 5.120486 5.999034 7.392865 8.144213 35 H 7.478959 6.839625 7.599801 8.904388 9.549829 36 O 7.538106 7.098887 7.780476 8.854874 9.513495 37 C 7.336325 7.039435 7.673572 8.590136 9.271311 38 O 5.972862 5.762095 6.440464 7.322484 8.099945 39 H 7.888324 7.764148 8.496542 9.392458 10.147625 40 H 7.885675 7.473652 7.924086 8.743231 9.284701 41 H 3.198693 3.090497 4.049062 5.046586 6.086631 42 H 4.581267 3.201981 3.228130 4.495467 4.883016 43 H 5.924815 4.460086 3.449148 3.931590 3.428919 44 H 6.494149 5.286736 3.877076 3.409114 2.157433 45 H 5.472569 4.742806 3.392418 2.147793 1.084428 46 H 3.198242 2.960237 2.166254 1.084929 2.155687 47 H 1.094425 2.147643 3.082841 3.573459 4.925433 48 H 1.094517 2.138653 2.896677 3.246265 4.613095 6 7 8 9 10 6 C 0.000000 7 C 1.393229 0.000000 8 C 2.385788 1.396428 0.000000 9 N 3.728585 2.527097 1.388578 0.000000 10 C 4.583369 3.622387 2.250945 1.390415 0.000000 11 C 6.050660 5.004331 3.684215 2.537726 1.496273 12 N 6.886704 6.026971 4.639196 3.736536 2.420438 13 C 6.701966 6.115491 4.740860 4.237716 2.866288 14 H 7.077929 6.531005 5.197331 4.729922 3.445333 15 C 7.907662 7.403292 6.043797 5.568736 4.188592 16 O 8.017872 7.680926 6.393597 6.123239 4.808847 17 N 9.048585 8.426166 7.037332 6.364818 4.982637 18 C 10.302128 9.733711 8.356796 7.716271 6.339522 19 H 10.583967 10.139699 8.785297 8.281075 6.893058 20 H 11.110464 10.457097 9.065554 8.307291 6.949893 21 H 10.339904 9.779687 8.429579 7.807195 6.468155 22 C 9.181099 8.401239 7.011504 6.141950 4.833827 23 C 8.166184 7.241786 5.875560 4.847141 3.641458 24 O 8.673109 7.609061 6.311003 5.110867 4.127244 25 H 10.114760 9.268787 7.884368 6.917294 5.657669 26 H 9.377168 8.647208 7.283228 6.480618 5.209189 27 H 6.464849 5.312822 4.094422 2.812643 2.148982 28 C 6.625122 5.528838 4.341062 3.186430 2.512898 29 C 6.675162 5.762722 4.621078 3.785994 3.070860 30 C 7.547174 6.629373 5.647174 4.837768 4.346299 31 C 8.285675 7.223122 6.329509 5.346991 5.047530 32 C 8.279786 7.078339 6.172306 4.994997 4.782145 33 C 7.464318 6.238508 5.205134 3.924213 3.592810 34 H 7.729675 6.436709 5.437492 4.068440 3.837200 35 H 9.058289 7.803695 6.986114 5.772339 5.681563 36 O 9.228384 8.229193 7.444612 6.564101 6.330904 37 C 9.143683 8.315895 7.534825 6.854841 6.524575 38 O 8.111689 7.355799 6.472452 5.874436 5.401116 39 H 10.105029 9.305921 8.462931 7.764742 7.305856 40 H 9.093509 8.333912 7.712693 7.165494 7.004262 41 H 6.310758 5.582624 4.399048 3.827035 2.941971 42 H 4.238714 2.894013 2.133771 1.001878 2.124473 43 H 2.163871 1.085066 2.168174 2.860935 4.164281 44 H 1.084148 2.143826 3.372434 4.647614 5.609046 45 H 2.157116 3.413542 3.855432 5.222934 5.625015 46 H 3.419980 3.931422 3.426272 4.434414 4.201464 47 H 5.714279 5.458709 4.248219 4.280411 3.172141 48 H 5.478597 5.314184 4.151891 4.314014 3.293978 11 12 13 14 15 11 C 0.000000 12 N 1.468783 0.000000 13 C 2.640473 1.487520 0.000000 14 H 3.249416 2.082793 1.099141 0.000000 15 C 3.751394 2.450989 1.549181 2.126887 0.000000 16 O 4.606358 3.487954 2.459246 3.083622 1.226132 17 N 4.179404 2.762954 2.414903 2.655282 1.354998 18 C 5.512672 4.156973 3.787714 4.022566 2.419546 19 H 6.236657 4.832516 4.156781 4.244738 2.745260 20 H 5.954404 4.620586 4.496273 4.609881 3.313156 21 H 5.657749 4.449369 4.163421 4.639432 2.715657 22 C 3.783951 2.433918 2.682094 2.632254 2.438931 23 C 2.397798 1.359414 2.419718 2.622977 2.879563 24 O 2.710270 2.287682 3.576033 3.733898 4.076087 25 H 4.443618 3.249266 3.711472 3.717580 3.291427 26 H 4.310497 2.980069 2.982698 2.498887 2.965843 27 H 1.094875 2.067691 3.346270 3.674287 4.514587 28 C 1.534663 2.476476 3.665267 4.484186 4.335952 29 C 2.540502 3.068517 3.838009 4.851799 4.149503 30 C 3.785498 4.338006 5.145118 6.166466 5.244137 31 C 4.297133 5.023169 6.085914 7.019854 6.273490 32 C 3.853406 4.735393 6.017955 6.812131 6.427514 33 C 2.542578 3.531184 4.888925 5.590976 5.522749 34 H 2.729269 3.729911 5.175573 5.695755 5.955621 35 H 4.724730 5.623450 6.973236 7.703507 7.394388 36 O 5.652105 6.313455 7.295450 8.267040 7.322531 37 C 6.021275 6.520482 7.249195 8.295711 7.094827 38 O 5.010127 5.406505 5.975345 7.049031 5.826874 39 H 6.688135 6.999573 7.681233 8.716684 7.318418 40 H 6.689474 7.305687 7.976329 9.040744 7.896400 41 H 2.752733 2.962652 3.297847 4.378745 3.513909 42 H 2.809767 4.196935 4.952552 5.454636 6.235464 43 H 5.390736 6.571983 6.859251 7.273391 8.174407 44 H 7.054795 7.944849 7.785117 8.145181 8.988081 45 H 7.101744 7.569842 6.959840 7.266706 7.953473 46 H 5.509206 5.596944 4.721799 5.039178 5.582424 47 H 3.669410 3.164959 2.140596 2.938491 2.498430 48 H 3.983343 3.411693 2.165396 2.278392 3.070217 16 17 18 19 20 16 O 0.000000 17 N 2.272124 0.000000 18 C 2.735700 1.460497 0.000000 19 H 2.776390 2.110842 1.092065 0.000000 20 H 3.797868 2.084767 1.089611 1.777760 0.000000 21 H 2.711170 2.111031 1.091537 1.765213 1.780588 22 C 3.584182 1.459537 2.547256 3.263996 2.582384 23 C 4.054790 2.499070 3.770087 4.571528 3.917649 24 O 5.222735 3.567783 4.666884 5.554652 4.595870 25 H 4.323499 2.085360 2.626400 3.479679 2.235194 26 H 4.098088 2.137066 3.130979 3.564562 3.094681 27 H 5.495818 4.722671 6.075010 6.828626 6.361113 28 C 5.010484 4.668035 5.766154 6.624263 6.169714 29 C 4.493107 4.670093 5.560590 6.366565 6.117876 30 C 5.460928 5.628956 6.290017 7.152408 6.767476 31 C 6.645842 6.454483 7.110230 8.065042 7.412816 32 C 7.027198 6.482598 7.292555 8.288511 7.476768 33 C 6.267175 5.619738 6.633278 7.583416 6.852768 34 H 6.839978 5.935732 7.023307 7.970715 7.136737 35 H 8.041699 7.341512 8.111543 9.140508 8.189628 36 O 7.555336 7.480918 7.953572 8.900897 8.235685 37 C 7.093989 7.393184 7.735588 8.586807 8.150564 38 O 5.769003 6.278083 6.709407 7.495062 7.254976 39 H 7.257284 7.491558 7.629752 8.476378 7.981607 40 H 7.818847 8.309623 8.685364 9.491639 9.157666 41 H 3.656692 4.289742 5.168291 5.838112 5.886567 42 H 6.847833 6.905796 8.238708 8.893240 8.748034 43 H 8.527058 9.112732 10.439122 10.919032 11.101630 44 H 9.074402 10.132025 11.381762 11.658768 12.192290 45 H 7.806494 9.223899 10.344204 10.412014 11.264322 46 H 5.400432 6.876673 7.945067 7.954926 8.886783 47 H 2.309949 3.831797 4.815836 4.983204 5.776399 48 H 3.244946 4.244430 5.400273 5.415219 6.260752 21 22 23 24 25 21 H 0.000000 22 C 3.271609 0.000000 23 C 4.212417 1.534088 0.000000 24 O 5.053939 2.409767 1.226718 0.000000 25 H 3.278761 1.087126 2.098671 2.497076 0.000000 26 H 4.043602 1.102036 2.167305 2.929608 1.762554 27 H 6.332399 3.996172 2.496600 2.383001 4.550580 28 C 5.645890 4.422433 3.097020 3.142880 4.825136 29 C 5.204030 4.851010 3.837203 4.157328 5.261325 30 C 5.751746 5.839680 4.894600 5.024070 6.057726 31 C 6.617859 6.406939 5.337592 5.137764 6.460383 32 C 6.985389 6.127688 4.883649 4.416666 6.146657 33 C 6.507396 5.132719 3.744289 3.308304 5.304728 34 H 7.043251 5.195738 3.735668 3.031138 5.331061 35 H 7.822699 6.861904 5.617819 4.960195 6.768716 36 O 7.323290 7.542119 6.589547 6.384429 7.505843 37 C 6.974270 7.728986 6.944723 6.980616 7.770032 38 O 5.986964 6.735184 5.992624 6.233393 6.926485 39 H 6.781580 7.898590 7.287989 7.334047 7.827095 40 H 7.910959 8.681985 7.845256 7.899013 8.784831 41 H 4.802808 4.742372 3.943484 4.553201 5.302135 42 H 8.295776 6.556705 5.144237 5.178309 7.221822 43 H 10.474414 8.969629 7.700190 7.908507 9.773034 44 H 11.404574 10.252510 9.211380 9.673803 11.179320 45 H 10.387202 9.616286 8.893050 9.635546 10.628865 46 H 8.036700 7.399128 6.895445 7.810442 8.431490 47 H 4.815577 4.610180 4.345628 5.421247 5.548487 48 H 5.726787 4.716696 4.506048 5.583117 5.784349 26 27 28 29 30 26 H 0.000000 27 H 4.374167 0.000000 28 C 5.205801 2.122681 0.000000 29 C 5.747864 3.410977 1.416557 0.000000 30 C 6.821357 4.502263 2.379660 1.375539 0.000000 31 C 7.382440 4.723252 2.762515 2.428367 1.398705 32 C 7.008839 3.966854 2.448063 2.856760 2.425799 33 C 5.908471 2.556576 1.392262 2.441062 2.750176 34 H 5.830940 2.283643 2.142505 3.417166 3.833191 35 H 7.710640 4.646806 3.432369 3.939064 3.412668 36 O 8.563203 6.095926 4.119448 3.572857 2.266268 37 C 8.778049 6.674598 4.566730 3.594313 2.244246 38 O 7.753391 5.813582 3.703224 2.474933 1.374627 39 H 8.982152 7.346086 5.259021 4.268728 2.980361 40 H 9.709844 7.354550 5.264033 4.271524 2.984916 41 H 5.587809 3.794526 2.187012 1.083887 2.152088 42 H 6.945335 2.841046 3.143257 3.905065 4.764197 43 H 9.235780 5.544075 5.783672 6.137556 6.878184 44 H 10.439471 7.416709 7.568434 7.614752 8.400981 45 H 9.738874 7.687667 7.781234 7.593681 8.531006 46 H 7.522154 6.245575 6.323653 6.074104 7.184940 47 H 5.017132 4.653237 4.282564 3.831839 5.013634 48 H 4.738537 4.694506 5.087361 5.066743 6.378412 31 32 33 34 35 31 C 0.000000 32 C 1.377669 0.000000 33 C 2.374402 1.410957 0.000000 34 H 3.357867 2.155667 1.083832 0.000000 35 H 2.152290 1.082350 2.182916 2.504275 0.000000 36 O 1.373371 2.478241 3.697987 4.610399 2.804691 37 C 2.244333 3.597859 4.559184 5.584559 4.144632 38 O 2.265400 3.572311 4.108628 5.190556 4.416924 39 H 2.979567 4.268117 5.248337 6.246315 4.734216 40 H 2.984226 4.277697 5.259420 6.272053 4.749010 41 H 3.415889 3.940619 3.428236 4.318097 5.022896 42 H 5.017786 4.510938 3.527158 3.571605 5.160646 43 H 7.278042 7.024430 6.266624 6.377652 7.627081 44 H 9.077537 9.071158 8.323194 8.566545 9.793954 45 H 9.510749 9.689056 8.849725 9.216692 10.582872 46 H 8.316281 8.529240 7.584968 8.004664 9.522545 47 H 6.250276 6.564478 5.673007 6.241372 7.624565 48 H 7.472508 7.521061 6.400559 6.712509 8.518992 36 37 38 39 40 36 O 0.000000 37 C 1.433338 0.000000 38 O 2.320813 1.429633 0.000000 39 H 2.072484 1.093808 2.070503 0.000000 40 H 2.071926 1.093696 2.071271 1.796763 0.000000 41 H 4.417421 4.139131 2.800493 4.735802 4.738125 42 H 6.208692 6.674477 5.870211 7.627498 6.953342 43 H 8.241799 8.465641 7.653299 9.500824 8.430155 44 H 9.953382 9.873735 8.915734 10.862927 9.731167 45 H 10.415365 10.082156 8.898659 10.934134 10.044819 46 H 9.318754 8.938615 7.600443 9.653392 9.134112 47 H 7.276974 6.876776 5.463810 7.365563 7.388451 48 H 8.630127 8.403648 7.025241 8.943872 8.928095 41 42 43 44 45 41 H 0.000000 42 H 4.201986 0.000000 43 H 6.133111 2.852773 0.000000 44 H 7.290385 5.023300 2.485498 0.000000 45 H 6.949229 5.962694 4.312253 2.470623 0.000000 46 H 5.256394 5.388571 5.016482 4.304060 2.480963 47 H 2.862814 5.138049 6.368893 6.766516 5.573697 48 H 4.274142 5.267660 6.265965 6.523935 5.218769 46 47 48 46 H 0.000000 47 H 3.255436 0.000000 48 H 2.847893 1.746621 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.313389 1.973877 0.776366 2 6 0 1.990372 0.828247 0.102285 3 6 0 3.326799 0.320263 0.299187 4 6 0 4.378146 0.651281 1.166206 5 6 0 5.557210 -0.086221 1.106659 6 6 0 5.701476 -1.146252 0.191544 7 6 0 4.674899 -1.490368 -0.685275 8 6 0 3.494142 -0.747581 -0.621305 9 7 0 2.323518 -0.856531 -1.360169 10 6 0 1.425354 0.096715 -0.893395 11 6 0 0.010827 0.188150 -1.372545 12 7 0 -0.581527 1.449749 -0.909068 13 6 0 0.027236 2.417072 0.042988 14 1 0 0.259070 3.319359 -0.540314 15 6 0 -1.073045 2.841779 1.047462 16 8 0 -0.931810 2.851866 2.265391 17 7 0 -2.211996 3.235303 0.427825 18 6 0 -3.322239 3.710477 1.249179 19 1 0 -3.035759 4.604494 1.807094 20 1 0 -4.163216 3.949277 0.598805 21 1 0 -3.625074 2.948523 1.969713 22 6 0 -2.322442 3.146737 -1.024830 23 6 0 -1.664217 1.888109 -1.604502 24 8 0 -2.142221 1.311406 -2.575977 25 1 0 -3.372018 3.068498 -1.297066 26 1 0 -1.919415 4.039068 -1.530595 27 1 0 -0.034919 0.204178 -2.466347 28 6 0 -0.828409 -1.014367 -0.919966 29 6 0 -0.966923 -1.265587 0.467238 30 6 0 -1.720420 -2.357703 0.830047 31 6 0 -2.320951 -3.195346 -0.115518 32 6 0 -2.203955 -2.963717 -1.468526 33 6 0 -1.442569 -1.841086 -1.856842 34 1 0 -1.364009 -1.598984 -2.910363 35 1 0 -2.683189 -3.604634 -2.197252 36 8 0 -2.999439 -4.203428 0.524461 37 6 0 -2.817211 -3.978676 1.928291 38 8 0 -2.005351 -2.813812 2.095108 39 1 0 -3.790437 -3.817324 2.400744 40 1 0 -2.315354 -4.842849 2.372716 41 1 0 -0.504941 -0.622223 1.207148 42 1 0 2.076706 -1.625781 -1.952702 43 1 0 4.789279 -2.307067 -1.390462 44 1 0 6.629186 -1.706810 0.169068 45 1 0 6.377428 0.154682 1.773887 46 1 0 4.272856 1.464406 1.876707 47 1 0 1.028395 1.720929 1.802311 48 1 0 1.991198 2.829525 0.856421 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1851516 0.1448836 0.1029584 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2752.0513057171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 473 RedAO= T EigKep= 3.56D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/385260/Gau-25353.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998983 -0.004020 0.011069 -0.043530 Ang= -5.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -1314.93309222 A.U. after 16 cycles NFock= 16 Conv=0.38D-08 -V/T= 2.0092 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 -0.007334850 0.005583212 0.004284669 2 6 0.008051624 -0.004710287 -0.004118101 3 6 -0.002071719 0.001274163 -0.001616356 4 6 0.001154697 -0.001543319 0.002027376 5 6 -0.002203451 0.000184701 -0.001165090 6 6 -0.001913118 0.000164723 -0.000727783 7 6 0.001536325 0.000235297 -0.000576755 8 6 -0.002994376 -0.000794217 0.002969288 9 7 0.007481392 0.004309683 -0.008312904 10 6 -0.007462342 -0.000310077 0.006202567 11 6 0.000322879 -0.000798969 0.006265944 12 7 0.005408976 -0.001132555 -0.002580384 13 6 0.003358272 0.000055132 -0.002967655 14 1 0.002210116 -0.001469754 0.000467224 15 6 0.003600920 -0.001357124 0.001158276 16 8 0.000309473 -0.001870862 0.000611225 17 7 -0.002912202 0.000119511 -0.001091368 18 6 -0.001156425 -0.001916524 0.000039425 19 1 0.001436462 0.000108255 -0.001350669 20 1 -0.001272987 0.000236375 -0.000731333 21 1 0.000032088 0.001256103 0.001549422 22 6 -0.002352141 -0.001160147 0.000342300 23 6 -0.006836294 0.006636068 -0.000683164 24 8 0.002218277 -0.001463511 -0.002228421 25 1 -0.002323468 0.000364580 -0.001951881 26 1 0.001002108 0.000059982 -0.000391165 27 1 0.000921881 -0.002259529 -0.000134833 28 6 0.004203191 0.002708339 -0.001218860 29 6 -0.002365547 -0.002424385 0.000763676 30 6 -0.001967057 0.000368335 0.001609715 31 6 0.001840427 0.001255314 -0.000851386 32 6 0.001895789 -0.000814528 -0.001357024 33 6 -0.000524994 0.001591364 0.001170524 34 1 -0.000235074 -0.001420296 -0.000094241 35 1 -0.001313147 -0.000220936 0.000682091 36 8 -0.000149884 -0.000203721 -0.000039991 37 6 -0.000485522 -0.001144201 -0.000221904 38 8 0.000710611 -0.000480823 -0.000517890 39 1 -0.001111095 0.001264694 -0.001193077 40 1 0.001042437 0.000072051 0.001775199 41 1 0.000604546 0.000546331 0.000459535 42 1 -0.004033239 -0.001762513 0.004536364 43 1 -0.000369084 -0.000626056 0.001079832 44 1 0.000801182 -0.000658654 0.001340786 45 1 0.001393878 0.000222850 -0.000129258 46 1 0.000572993 0.000764524 -0.001080875 47 1 0.001809304 0.001595718 -0.000031065 48 1 -0.000531833 -0.000434317 -0.001972005 ------------------------------------------------------------------- Cartesian Forces: Max 0.008312904 RMS 0.002507827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007629108 RMS 0.001265867 Search for a local minimum. Step number 8 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.41D-03 DEPred=-6.01D-04 R= 4.02D+00 TightC=F SS= 1.41D+00 RLast= 2.06D+00 DXNew= 3.8562D+00 6.1801D+00 Trust test= 4.02D+00 RLast= 2.06D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00022 0.00515 0.00791 0.00889 0.01010 Eigenvalues --- 0.01016 0.01230 0.01308 0.01449 0.01752 Eigenvalues --- 0.01809 0.01908 0.02225 0.02540 0.02707 Eigenvalues --- 0.02732 0.02802 0.02810 0.02815 0.02817 Eigenvalues --- 0.02819 0.02820 0.02856 0.02864 0.02866 Eigenvalues --- 0.02868 0.02868 0.02890 0.02900 0.03067 Eigenvalues --- 0.03122 0.03306 0.03420 0.03865 0.04249 Eigenvalues --- 0.04788 0.05279 0.05562 0.06010 0.06214 Eigenvalues --- 0.06714 0.06773 0.07416 0.07468 0.07493 Eigenvalues --- 0.07634 0.09610 0.09949 0.10108 0.10841 Eigenvalues --- 0.11697 0.11819 0.12091 0.15295 0.15762 Eigenvalues --- 0.15963 0.15995 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16016 0.16040 0.16147 Eigenvalues --- 0.18157 0.20468 0.20973 0.21998 0.22341 Eigenvalues --- 0.22463 0.22598 0.22980 0.23431 0.23789 Eigenvalues --- 0.23970 0.24336 0.24498 0.24672 0.24914 Eigenvalues --- 0.24985 0.24988 0.25000 0.25216 0.26003 Eigenvalues --- 0.28363 0.28611 0.29696 0.30558 0.30857 Eigenvalues --- 0.31600 0.31695 0.31736 0.31769 0.31886 Eigenvalues --- 0.32000 0.32122 0.32154 0.32167 0.32176 Eigenvalues --- 0.32242 0.32689 0.33005 0.33250 0.33287 Eigenvalues --- 0.33336 0.33357 0.33379 0.33526 0.34051 Eigenvalues --- 0.35487 0.37746 0.38044 0.39644 0.41306 Eigenvalues --- 0.42283 0.44883 0.45449 0.48749 0.49910 Eigenvalues --- 0.50040 0.50987 0.51043 0.52584 0.52976 Eigenvalues --- 0.54196 0.54954 0.55825 0.56660 0.56841 Eigenvalues --- 0.56979 0.57194 0.58742 0.61241 0.63122 Eigenvalues --- 0.74044 1.00185 1.00849 RFO step: Lambda=-2.32556728D-03 EMin= 2.16407059D-04 Quartic linear search produced a step of 0.37896. Iteration 1 RMS(Cart)= 0.14671775 RMS(Int)= 0.01295243 Iteration 2 RMS(Cart)= 0.03279056 RMS(Int)= 0.00313282 Iteration 3 RMS(Cart)= 0.00063969 RMS(Int)= 0.00312236 Iteration 4 RMS(Cart)= 0.00000145 RMS(Int)= 0.00312236 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00312236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81890 0.00162 -0.00152 0.00089 -0.00364 2.81526 R2 2.92050 -0.00144 0.00457 -0.00097 -0.00237 2.91813 R3 2.06816 0.00194 -0.00021 0.00246 0.00225 2.07041 R4 2.06834 0.00089 -0.00214 0.00034 -0.00180 2.06654 R5 2.72727 -0.00029 0.00132 -0.00075 -0.00096 2.72631 R6 2.56736 0.00429 -0.00264 0.00452 0.00197 2.56933 R7 2.65008 0.00083 -0.00054 0.00113 0.00038 2.65047 R8 2.68288 0.00205 -0.00079 0.00297 0.00352 2.68640 R9 2.63049 -0.00089 0.00171 0.00045 0.00213 2.63262 R10 2.05022 0.00144 -0.00096 0.00152 0.00056 2.05078 R11 2.66036 0.00072 -0.00021 0.00092 0.00088 2.66125 R12 2.04927 0.00141 -0.00103 0.00145 0.00042 2.04969 R13 2.63282 -0.00112 0.00162 0.00002 0.00185 2.63468 R14 2.04874 0.00168 -0.00111 0.00185 0.00074 2.04948 R15 2.63887 0.00051 0.00006 0.00128 0.00136 2.64023 R16 2.05048 0.00128 -0.00085 0.00147 0.00062 2.05110 R17 2.62403 -0.00266 0.00303 -0.00304 0.00238 2.62641 R18 2.62750 -0.00305 0.00211 -0.00440 -0.00231 2.62519 R19 1.89327 0.00630 -0.00206 0.00741 0.00535 1.89862 R20 2.82755 -0.00271 0.00035 -0.00217 0.00362 2.83117 R21 2.77560 0.00763 -0.00847 0.01013 0.00513 2.78073 R22 2.06901 0.00138 -0.00174 0.00116 -0.00057 2.06844 R23 2.90009 0.00023 0.00104 0.00083 0.00187 2.90196 R24 2.81101 0.00084 0.00056 0.00293 -0.00039 2.81061 R25 2.56892 0.00753 -0.00470 0.00951 0.00556 2.57448 R26 2.07707 0.00091 -0.00067 0.00093 0.00025 2.07733 R27 2.92753 -0.00167 0.00507 0.00130 0.00592 2.93345 R28 2.31705 -0.00129 0.00075 -0.00029 0.00047 2.31752 R29 2.56058 0.00580 -0.00443 0.00493 -0.00014 2.56044 R30 2.75994 0.00027 0.00029 0.00001 0.00031 2.76025 R31 2.75813 0.00022 -0.00314 -0.00232 -0.00539 2.75273 R32 2.06370 0.00196 -0.00128 0.00230 0.00102 2.06472 R33 2.05907 0.00140 -0.00063 0.00197 0.00135 2.06042 R34 2.06271 0.00191 -0.00167 0.00205 0.00038 2.06308 R35 2.89901 0.00059 -0.00157 -0.00243 -0.00183 2.89718 R36 2.05437 0.00269 -0.00086 0.00383 0.00297 2.05734 R37 2.08255 0.00047 -0.00065 -0.00010 -0.00075 2.08180 R38 2.31816 -0.00208 0.00255 -0.00014 0.00241 2.32057 R39 2.67690 -0.00142 0.00158 -0.00126 0.00033 2.67723 R40 2.63099 0.00064 -0.00028 0.00199 0.00171 2.63270 R41 2.59939 0.00086 -0.00028 0.00176 0.00148 2.60087 R42 2.04825 0.00044 -0.00093 -0.00005 -0.00098 2.04727 R43 2.64317 -0.00204 0.00200 -0.00139 0.00060 2.64377 R44 2.59767 -0.00020 0.00039 0.00010 0.00049 2.59816 R45 2.60342 0.00016 0.00014 0.00135 0.00149 2.60491 R46 2.59529 -0.00011 0.00040 0.00036 0.00075 2.59605 R47 2.66632 -0.00110 0.00150 -0.00077 0.00073 2.66705 R48 2.04534 0.00149 -0.00101 0.00162 0.00062 2.04596 R49 2.04815 0.00140 -0.00095 0.00160 0.00065 2.04880 R50 2.70862 -0.00015 0.00019 0.00025 0.00044 2.70905 R51 2.70162 0.00059 -0.00084 0.00103 0.00018 2.70180 R52 2.06700 0.00200 -0.00123 0.00235 0.00113 2.06813 R53 2.06679 0.00199 -0.00131 0.00233 0.00102 2.06781 A1 1.96437 0.00180 -0.00929 -0.00333 -0.03951 1.92486 A2 1.94367 -0.00005 0.00228 0.01401 0.02361 1.96728 A3 1.93093 -0.00011 0.00320 -0.00565 0.00595 1.93688 A4 1.86964 0.00116 0.00349 0.01646 0.02556 1.89519 A5 1.90275 -0.00296 0.00552 -0.01699 -0.00106 1.90169 A6 1.84770 0.00003 -0.00489 -0.00448 -0.01285 1.83486 A7 2.25097 0.00282 -0.00382 0.00780 0.01598 2.26695 A8 2.16032 -0.00128 0.00301 -0.00563 -0.01746 2.14286 A9 1.87086 -0.00152 0.00087 -0.00136 0.00215 1.87301 A10 2.33990 0.00072 -0.00065 0.00110 0.00190 2.34181 A11 1.86026 0.00035 -0.00126 0.00017 -0.00329 1.85697 A12 2.08292 -0.00106 0.00187 -0.00127 0.00132 2.08424 A13 2.07546 0.00010 -0.00054 0.00024 -0.00065 2.07481 A14 2.10486 -0.00011 0.00055 -0.00015 0.00058 2.10544 A15 2.10285 0.00001 -0.00002 -0.00009 0.00007 2.10292 A16 2.11010 0.00066 -0.00076 0.00073 0.00001 2.11011 A17 2.09052 -0.00047 0.00041 -0.00096 -0.00057 2.08996 A18 2.08256 -0.00019 0.00035 0.00023 0.00056 2.08312 A19 2.11713 0.00006 0.00033 -0.00008 0.00054 2.11767 A20 2.08344 0.00016 0.00001 0.00112 0.00098 2.08442 A21 2.08261 -0.00022 -0.00034 -0.00104 -0.00152 2.08109 A22 2.05197 -0.00020 0.00030 -0.00022 0.00023 2.05221 A23 2.11442 -0.00011 -0.00042 -0.00102 -0.00151 2.11291 A24 2.11679 0.00032 0.00012 0.00123 0.00128 2.11807 A25 2.12875 0.00045 -0.00120 0.00060 -0.00145 2.12730 A26 1.88036 -0.00063 0.00183 -0.00126 0.00187 1.88223 A27 2.27408 0.00018 -0.00062 0.00066 -0.00046 2.27362 A28 1.88825 0.00211 -0.00314 0.00293 -0.00152 1.88674 A29 2.19275 -0.00143 -0.00330 -0.00513 -0.00926 2.18349 A30 2.17221 -0.00062 -0.00140 -0.00030 -0.00300 2.16921 A31 1.92467 -0.00031 0.00159 -0.00056 0.00050 1.92517 A32 2.20800 0.00017 -0.00732 -0.00455 -0.01805 2.18995 A33 2.14727 0.00018 0.00504 0.00562 0.01732 2.16458 A34 1.90996 0.00027 -0.00091 0.00263 -0.00377 1.90620 A35 1.93939 -0.00078 0.00453 -0.00719 -0.00175 1.93764 A36 1.95482 -0.00132 0.01025 0.00144 0.01405 1.96887 A37 1.86066 -0.00051 -0.00168 -0.00559 -0.00582 1.85484 A38 1.93846 0.00185 -0.00802 0.00926 0.00307 1.94154 A39 1.85797 0.00054 -0.00464 -0.00104 -0.00688 1.85108 A40 2.20866 -0.00109 -0.00301 -0.00747 -0.02916 2.17950 A41 2.02278 0.00175 -0.00714 -0.00172 -0.00526 2.01752 A42 2.03048 -0.00057 0.00246 0.00606 0.00497 2.03545 A43 2.04633 -0.00037 -0.00071 -0.00976 -0.02712 2.01921 A44 1.88779 -0.00075 0.01166 0.00204 0.01725 1.90503 A45 1.94121 0.00091 -0.01326 -0.00890 -0.01456 1.92664 A46 1.85510 0.00105 0.00324 0.00858 0.01531 1.87042 A47 1.87822 -0.00087 -0.00276 0.00429 0.00543 1.88365 A48 1.84299 0.00009 0.00361 0.00614 0.00787 1.85087 A49 2.17062 -0.00263 -0.00356 -0.00954 -0.01227 2.15835 A50 1.96070 0.00184 0.00580 0.01178 0.01558 1.97629 A51 2.15157 0.00080 -0.00233 -0.00219 -0.00354 2.14803 A52 2.06723 0.00043 0.00013 0.00116 0.00200 2.06923 A53 2.09569 0.00031 0.00177 0.00123 0.00110 2.09679 A54 2.11993 -0.00074 -0.00199 -0.00249 -0.00380 2.11612 A55 1.93290 -0.00031 0.00019 -0.00085 -0.00067 1.93223 A56 1.89900 0.00097 -0.00051 0.00348 0.00297 1.90197 A57 1.93374 -0.00099 -0.00034 -0.00361 -0.00395 1.92979 A58 1.90497 -0.00009 -0.00031 0.00025 -0.00007 1.90491 A59 1.88284 0.00042 0.00000 0.00064 0.00064 1.88348 A60 1.91014 0.00001 0.00099 0.00010 0.00109 1.91123 A61 1.97512 -0.00189 0.00806 -0.00180 0.00722 1.98234 A62 1.90357 0.00083 -0.00189 0.00465 0.00286 1.90642 A63 1.96055 -0.00058 0.00208 -0.00595 -0.00450 1.95606 A64 1.83442 0.00140 -0.00366 0.00991 0.00616 1.84058 A65 1.91133 0.00083 -0.00445 -0.00489 -0.00991 1.90142 A66 1.87175 -0.00038 -0.00088 -0.00067 -0.00147 1.87027 A67 1.99652 0.00170 0.00457 0.00835 0.01250 2.00903 A68 2.16986 -0.00001 -0.00134 -0.00158 -0.00297 2.16690 A69 2.11502 -0.00159 -0.00385 -0.00516 -0.00888 2.10614 A70 2.07285 0.00420 -0.00205 0.00948 0.00737 2.08022 A71 2.10373 -0.00309 0.00095 -0.00753 -0.00665 2.09709 A72 2.10660 -0.00111 0.00124 -0.00194 -0.00074 2.10586 A73 2.04054 0.00070 -0.00058 0.00149 0.00091 2.04145 A74 2.11947 0.00031 -0.00055 0.00207 0.00150 2.12097 A75 2.12315 -0.00101 0.00113 -0.00355 -0.00244 2.12072 A76 2.13218 0.00003 -0.00026 -0.00010 -0.00036 2.13182 A77 2.23918 -0.00034 0.00071 -0.00020 0.00051 2.23969 A78 1.91181 0.00030 -0.00045 0.00030 -0.00015 1.91166 A79 2.12560 -0.00030 0.00043 -0.00066 -0.00024 2.12536 A80 1.91417 0.00052 -0.00058 0.00050 -0.00008 1.91409 A81 2.24339 -0.00022 0.00015 0.00016 0.00031 2.24370 A82 2.03744 0.00020 -0.00002 0.00033 0.00030 2.03773 A83 2.12242 -0.00024 0.00049 -0.00070 -0.00022 2.12220 A84 2.12326 0.00004 -0.00044 0.00039 -0.00005 2.12320 A85 2.12386 0.00049 -0.00082 0.00094 0.00013 2.12399 A86 2.08229 -0.00045 0.00081 -0.00082 -0.00002 2.08228 A87 2.07643 -0.00004 0.00002 0.00000 0.00002 2.07644 A88 1.85302 -0.00025 0.00033 -0.00031 0.00001 1.85303 A89 1.89046 -0.00030 0.00017 -0.00020 -0.00003 1.89043 A90 1.91034 -0.00008 0.00014 -0.00060 -0.00045 1.90988 A91 1.90967 -0.00002 -0.00011 -0.00048 -0.00059 1.90908 A92 1.91206 0.00002 0.00027 -0.00013 0.00014 1.91220 A93 1.91326 -0.00014 0.00053 -0.00089 -0.00036 1.91290 A94 1.92764 0.00049 -0.00098 0.00224 0.00126 1.92890 A95 1.85530 -0.00028 0.00052 -0.00029 0.00023 1.85553 D1 2.88840 -0.00184 -0.13959 -0.06114 -0.19603 2.69237 D2 -0.19784 -0.00237 -0.14130 -0.08279 -0.21826 -0.41611 D3 -1.29492 0.00087 -0.13993 -0.03232 -0.17456 -1.46949 D4 1.90203 0.00034 -0.14163 -0.05397 -0.19680 1.70523 D5 0.75496 0.00080 -0.14255 -0.03270 -0.17168 0.58329 D6 -2.33127 0.00028 -0.14426 -0.05434 -0.19391 -2.52518 D7 0.32350 0.00189 0.19865 0.09908 0.29378 0.61728 D8 -1.77201 0.00135 0.18600 0.09282 0.27890 -1.49311 D9 2.49486 0.00118 0.18178 0.08911 0.26744 2.76230 D10 -1.81852 0.00002 0.19922 0.07223 0.27222 -1.54630 D11 2.36916 -0.00053 0.18657 0.06596 0.25734 2.62649 D12 0.35284 -0.00070 0.18235 0.06225 0.24588 0.59872 D13 2.47277 0.00084 0.20047 0.07732 0.27451 2.74728 D14 0.37725 0.00030 0.18782 0.07106 0.25963 0.63688 D15 -1.63906 0.00013 0.18360 0.06735 0.24817 -1.39090 D16 0.05327 -0.00057 -0.00161 -0.01997 -0.02091 0.03235 D17 -3.10492 -0.00045 -0.00563 -0.02000 -0.02515 -3.13007 D18 -3.13648 -0.00013 -0.00004 -0.00130 -0.00192 -3.13841 D19 -0.01149 -0.00001 -0.00406 -0.00134 -0.00616 -0.01765 D20 3.09181 0.00053 0.00189 0.01764 0.01973 3.11154 D21 -0.13472 0.00102 -0.00877 0.02460 0.01786 -0.11685 D22 -0.00474 -0.00002 0.00067 -0.00027 0.00131 -0.00343 D23 3.05192 0.00047 -0.00999 0.00669 -0.00056 3.05136 D24 3.11473 0.00020 -0.00478 0.00177 -0.00324 3.11149 D25 -0.01977 0.00017 -0.00465 0.00058 -0.00425 -0.02401 D26 -0.00861 0.00006 -0.00036 0.00180 0.00146 -0.00715 D27 3.14007 0.00002 -0.00023 0.00061 0.00045 3.14052 D28 -3.11924 -0.00018 0.00338 -0.00187 0.00163 -3.11761 D29 0.02329 0.00005 0.00591 0.00245 0.00872 0.03201 D30 0.00867 -0.00006 0.00006 -0.00187 -0.00184 0.00683 D31 -3.13198 0.00017 0.00259 0.00244 0.00525 -3.12673 D32 0.00296 -0.00002 0.00008 -0.00098 -0.00091 0.00205 D33 -3.13655 -0.00003 0.00035 -0.00071 -0.00036 -3.13691 D34 3.13747 0.00001 -0.00005 0.00021 0.00009 3.13757 D35 -0.00204 0.00001 0.00021 0.00048 0.00065 -0.00140 D36 0.00311 0.00001 0.00051 0.00015 0.00068 0.00379 D37 -3.13734 -0.00002 0.00075 0.00012 0.00086 -3.13647 D38 -3.14055 0.00001 0.00025 -0.00011 0.00013 -3.14042 D39 0.00219 -0.00002 0.00048 -0.00014 0.00031 0.00250 D40 -0.00321 -0.00002 -0.00080 -0.00016 -0.00098 -0.00419 D41 3.14022 -0.00007 -0.00034 -0.00063 -0.00105 3.13917 D42 3.13723 0.00002 -0.00103 -0.00013 -0.00116 3.13607 D43 -0.00252 -0.00003 -0.00058 -0.00060 -0.00123 -0.00375 D44 -0.00267 0.00004 0.00052 0.00103 0.00158 -0.00109 D45 3.13775 -0.00025 -0.00265 -0.00436 -0.00727 3.13048 D46 3.13709 0.00009 0.00006 0.00150 0.00164 3.13873 D47 -0.00568 -0.00020 -0.00311 -0.00389 -0.00720 -0.01288 D48 -0.02642 -0.00009 -0.00556 -0.00268 -0.00808 -0.03451 D49 -2.91566 -0.00036 0.03658 0.00749 0.04331 -2.87235 D50 3.11621 0.00017 -0.00274 0.00211 -0.00019 3.11602 D51 0.22698 -0.00010 0.03940 0.01228 0.05120 0.27817 D52 0.01964 0.00009 0.00305 0.00188 0.00421 0.02385 D53 -3.04053 -0.00038 0.01374 -0.00422 0.00808 -3.03246 D54 2.91256 0.00020 -0.03866 -0.00901 -0.04778 2.86478 D55 -0.14761 -0.00027 -0.02797 -0.01511 -0.04392 -0.19153 D56 0.30065 0.00016 0.09084 0.01761 0.10771 0.40836 D57 2.35077 -0.00076 0.09093 0.00808 0.09724 2.44801 D58 -1.85690 -0.00149 0.09466 0.00286 0.09668 -1.76022 D59 -2.93600 0.00069 0.07874 0.02505 0.10452 -2.83149 D60 -0.88589 -0.00024 0.07882 0.01551 0.09405 -0.79184 D61 1.18963 -0.00096 0.08256 0.01030 0.09348 1.28311 D62 -0.13972 -0.00055 -0.01389 0.00750 -0.00801 -0.14773 D63 2.77230 -0.00008 -0.11985 -0.00832 -0.12800 2.64431 D64 -2.23866 0.00054 -0.01783 0.01790 -0.00053 -2.23919 D65 0.67336 0.00100 -0.12378 0.00207 -0.12051 0.55285 D66 2.02744 -0.00077 -0.00698 0.01755 0.00938 2.03682 D67 -1.34372 -0.00030 -0.11293 0.00172 -0.11061 -1.45433 D68 1.03878 0.00034 -0.00018 -0.00982 -0.01193 1.02684 D69 -2.10394 0.00068 -0.01149 -0.00401 -0.01742 -2.12136 D70 -1.10268 -0.00041 -0.00065 -0.02098 -0.01953 -1.12221 D71 2.03779 -0.00007 -0.01195 -0.01518 -0.02501 2.01278 D72 -3.12143 -0.00106 0.00841 -0.01850 -0.01028 -3.13171 D73 0.01904 -0.00072 -0.00290 -0.01270 -0.01577 0.00327 D74 -0.16254 -0.00053 -0.13188 -0.06827 -0.19607 -0.35861 D75 1.95014 -0.00093 -0.11485 -0.06530 -0.17979 1.77035 D76 -2.36525 -0.00072 -0.11045 -0.05235 -0.16090 -2.52615 D77 -3.07368 -0.00127 -0.02576 -0.05148 -0.07375 3.13576 D78 -0.96100 -0.00166 -0.00873 -0.04852 -0.05747 -1.01846 D79 1.00679 -0.00146 -0.00433 -0.03556 -0.03858 0.96822 D80 3.06084 0.00039 0.08284 0.03756 0.12510 -3.09725 D81 -0.01717 -0.00132 0.09981 0.00906 0.11218 0.09501 D82 -0.28618 0.00070 -0.01185 0.02167 0.01082 -0.27536 D83 2.91899 -0.00101 0.00512 -0.00683 -0.00210 2.91689 D84 0.02509 0.00035 0.02570 0.03567 0.06868 0.09377 D85 3.14143 0.00062 0.01326 0.03808 0.06030 -3.08146 D86 2.28853 -0.00013 0.01222 0.01973 0.02748 2.31600 D87 -0.87832 0.00014 -0.00022 0.02214 0.01910 -0.85922 D88 -2.01871 0.00072 0.01638 0.03424 0.05119 -1.96753 D89 1.09762 0.00099 0.00394 0.03665 0.04281 1.14043 D90 -3.10353 -0.00005 0.00203 -0.00894 -0.00711 -3.11064 D91 0.06559 -0.00008 0.01831 -0.00504 0.01376 0.07935 D92 0.01312 0.00016 -0.01024 -0.00668 -0.01558 -0.00245 D93 -3.10094 0.00012 0.00603 -0.00279 0.00529 -3.09565 D94 1.08340 -0.00020 0.02115 0.00561 0.02705 1.11045 D95 -3.10596 0.00011 0.02055 0.00760 0.02845 -3.07752 D96 -1.00526 0.00012 0.02124 0.00772 0.02925 -0.97601 D97 -2.08612 -0.00015 0.00460 0.00172 0.00603 -2.08010 D98 0.00770 0.00016 0.00400 0.00371 0.00742 0.01512 D99 2.10840 0.00017 0.00469 0.00383 0.00822 2.11663 D100 0.67067 -0.00040 -0.03009 -0.00521 -0.03615 0.63452 D101 2.70574 0.00074 -0.03101 0.00905 -0.02216 2.68358 D102 -1.50481 0.00045 -0.03206 0.00759 -0.02491 -1.52972 D103 -2.44254 -0.00046 -0.01329 -0.00126 -0.01481 -2.45735 D104 -0.40747 0.00069 -0.01421 0.01300 -0.00082 -0.40829 D105 1.66516 0.00039 -0.01526 0.01154 -0.00356 1.66160 D106 -0.55341 0.00008 0.02387 -0.00466 0.01930 -0.53411 D107 2.52680 0.00179 0.00752 0.02297 0.03193 2.55873 D108 -2.62888 -0.00079 0.02408 -0.01566 0.00780 -2.62107 D109 0.45134 0.00092 0.00774 0.01197 0.02043 0.47177 D110 1.64855 -0.00145 0.02916 -0.01774 0.01094 1.65949 D111 -1.55442 0.00025 0.01281 0.00989 0.02357 -1.53085 D112 -3.13490 0.00014 -0.00573 0.00331 -0.00242 -3.13732 D113 0.01322 -0.00006 -0.00018 0.00170 0.00151 0.01473 D114 0.00782 -0.00020 0.00559 -0.00250 0.00310 0.01091 D115 -3.12725 -0.00039 0.01113 -0.00411 0.00703 -3.12021 D116 3.12589 -0.00012 0.00703 -0.00238 0.00467 3.13056 D117 -0.05328 -0.00003 0.00746 0.00128 0.00876 -0.04452 D118 -0.01685 0.00023 -0.00444 0.00355 -0.00090 -0.01774 D119 3.08717 0.00032 -0.00401 0.00721 0.00320 3.09036 D120 0.00697 0.00004 -0.00284 -0.00030 -0.00313 0.00384 D121 3.14157 0.00001 -0.00147 -0.00041 -0.00188 3.13970 D122 -3.14116 0.00023 -0.00839 0.00133 -0.00705 3.13497 D123 -0.00656 0.00021 -0.00702 0.00122 -0.00580 -0.01236 D124 -0.01349 0.00011 -0.00128 0.00220 0.00092 -0.01256 D125 3.13436 0.00001 0.00087 0.00102 0.00189 3.13625 D126 3.13393 0.00013 -0.00242 0.00230 -0.00012 3.13380 D127 -0.00141 0.00003 -0.00027 0.00111 0.00084 -0.00057 D128 -3.13763 -0.00003 -0.00203 -0.00138 -0.00341 -3.14104 D129 -0.00232 -0.00005 -0.00080 -0.00148 -0.00228 -0.00460 D130 0.00449 -0.00008 0.00257 -0.00120 0.00138 0.00587 D131 -3.12405 -0.00010 0.00121 -0.00247 -0.00125 -3.12531 D132 3.13855 0.00004 -0.00002 0.00023 0.00022 3.13877 D133 0.01001 0.00002 -0.00138 -0.00104 -0.00242 0.00759 D134 0.00450 0.00000 0.00122 -0.00025 0.00097 0.00547 D135 -3.13030 -0.00010 0.00356 -0.00153 0.00202 -3.12828 D136 0.01038 -0.00007 0.00026 -0.00162 -0.00136 0.00903 D137 -3.09375 -0.00015 -0.00019 -0.00525 -0.00543 -3.09919 D138 3.13892 -0.00006 0.00163 -0.00036 0.00128 3.14020 D139 0.03478 -0.00014 0.00119 -0.00399 -0.00280 0.03198 D140 -0.00590 -0.00003 -0.00170 -0.00066 -0.00236 -0.00826 D141 2.07791 -0.00022 -0.00119 -0.00128 -0.00248 2.07544 D142 -2.09077 0.00032 -0.00238 0.00081 -0.00157 -2.09234 D143 0.00507 0.00005 0.00155 0.00132 0.00286 0.00793 D144 -2.07766 0.00031 0.00112 0.00223 0.00335 -2.07431 D145 2.08768 -0.00023 0.00182 0.00011 0.00193 2.08961 Item Value Threshold Converged? Maximum Force 0.007629 0.000450 NO RMS Force 0.001266 0.000300 NO Maximum Displacement 1.004264 0.001800 NO RMS Displacement 0.167974 0.001200 NO Predicted change in Energy=-1.753098D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014593 1.492980 0.558590 2 6 0 -0.007959 0.627750 1.771141 3 6 0 1.081035 0.156148 2.591549 4 6 0 2.470153 0.349390 2.577502 5 6 0 3.242574 -0.247677 3.571318 6 6 0 2.646599 -1.035407 4.575071 7 6 0 1.269142 -1.248486 4.607189 8 6 0 0.498095 -0.647403 3.609084 9 7 0 -0.872658 -0.691634 3.383845 10 6 0 -1.154324 0.101705 2.278796 11 6 0 -2.540038 0.415610 1.803577 12 7 0 -2.478121 0.898170 0.414831 13 6 0 -1.224659 1.215796 -0.320047 14 1 0 -1.013255 0.365343 -0.983707 15 6 0 -1.509622 2.425456 -1.250205 16 8 0 -0.777534 3.405767 -1.334132 17 7 0 -2.630952 2.274057 -1.995536 18 6 0 -2.988021 3.327934 -2.941777 19 1 0 -2.225870 3.424047 -3.718738 20 1 0 -3.942581 3.078951 -3.406139 21 1 0 -3.070665 4.289597 -2.431616 22 6 0 -3.485363 1.110048 -1.803194 23 6 0 -3.585086 0.657236 -0.341868 24 8 0 -4.623518 0.166237 0.092351 25 1 0 -4.502812 1.359124 -2.099866 26 1 0 -3.166492 0.255752 -2.421346 27 1 0 -3.163046 -0.484229 1.788145 28 6 0 -3.266864 1.420033 2.709716 29 6 0 -2.698881 2.701460 2.915783 30 6 0 -3.385769 3.563380 3.740127 31 6 0 -4.588589 3.203238 4.357211 32 6 0 -5.162515 1.965288 4.161667 33 6 0 -4.473766 1.072642 3.312729 34 1 0 -4.912769 0.103965 3.102066 35 1 0 -6.101045 1.695024 4.628899 36 8 0 -5.046239 4.247825 5.123134 37 6 0 -4.089933 5.304673 4.969281 38 8 0 -3.051177 4.847532 4.099724 39 1 0 -4.580100 6.177648 4.527270 40 1 0 -3.666488 5.556348 5.946372 41 1 0 -1.771220 2.993290 2.438320 42 1 0 -1.558547 -0.994999 4.052398 43 1 0 0.814711 -1.858274 5.381612 44 1 0 3.270170 -1.485123 5.340016 45 1 0 4.317649 -0.103961 3.576456 46 1 0 2.936010 0.958176 1.809342 47 1 0 0.038707 2.561087 0.801365 48 1 0 0.916760 1.314319 -0.033069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489769 0.000000 3 C 2.656565 1.442700 0.000000 4 C 3.378399 2.620829 1.402566 0.000000 5 C 4.746186 3.817457 2.407338 1.393123 0.000000 6 C 5.426999 4.204139 2.793771 2.437022 1.408270 7 C 5.047840 3.632412 2.463978 2.848731 2.443171 8 C 3.757729 2.293500 1.421580 2.438600 2.773693 9 N 3.679921 2.255946 2.272307 3.592813 4.143353 10 C 2.502223 1.359629 2.257788 3.645190 4.596237 11 C 3.039220 2.541157 3.714887 5.070046 6.083047 12 N 2.566728 2.830973 4.237486 5.428050 6.633456 13 C 1.544209 2.489824 3.862184 4.774735 6.102512 14 H 2.169497 2.944260 4.148767 4.981627 6.263875 15 C 2.542535 3.822992 5.159489 5.899153 7.278468 16 O 2.805105 4.237021 5.424507 5.932099 7.319314 17 N 3.759329 4.876298 6.269429 7.116060 8.476280 18 C 4.963398 6.195431 7.565391 8.314195 9.696686 19 H 5.200407 6.548067 7.838017 8.434975 9.824987 20 H 5.821821 6.949378 8.351751 9.185729 10.553568 21 H 5.126521 6.360225 7.717137 8.444949 9.822376 22 C 4.239617 5.010072 6.409031 7.432178 8.717450 23 C 3.803549 4.154698 5.534320 6.729295 7.921416 24 O 4.846618 4.933024 6.228003 7.518624 8.611037 25 H 5.243306 5.976898 7.391608 8.456926 9.733198 26 H 4.531010 5.262287 6.571188 7.534522 8.788719 27 H 3.939359 3.345349 4.366664 5.748995 6.653393 28 C 3.924363 3.482686 4.529414 5.837562 6.774689 29 C 3.792060 3.584904 4.568534 5.689076 6.665435 30 C 5.096194 4.889216 5.734178 6.780358 7.647718 31 C 6.208364 5.856882 6.674350 7.819057 8.593809 32 C 6.325162 5.837214 6.687314 7.961051 8.711558 33 C 5.282739 4.745298 5.675902 7.020090 7.832753 34 H 5.716427 5.109098 6.015732 7.405603 8.176398 35 H 7.349100 6.814071 7.622415 8.915403 9.601864 36 O 7.350935 7.051600 7.790650 8.841617 9.556259 37 C 7.129539 6.983138 7.674623 8.562136 9.303148 38 O 5.761214 5.700003 6.431085 7.282550 8.114904 39 H 7.668620 7.700785 8.488458 9.352874 10.168229 40 H 7.686970 7.423507 7.934480 8.724681 9.330741 41 H 2.995570 3.024896 4.025942 4.999883 6.076651 42 H 4.568534 3.200277 3.229026 4.495901 4.882693 43 H 5.927278 4.460112 3.451561 3.934120 3.430118 44 H 6.506144 5.286514 3.878164 3.411297 2.158779 45 H 5.493089 4.743990 3.393136 2.148645 1.084650 46 H 3.222588 2.962700 2.167033 1.085226 2.156994 47 H 1.095615 2.163431 3.174104 3.736067 5.081984 48 H 1.093566 2.140481 2.873493 3.187350 4.565178 6 7 8 9 10 6 C 0.000000 7 C 1.394210 0.000000 8 C 2.387414 1.397150 0.000000 9 N 3.731268 2.528628 1.389839 0.000000 10 C 4.583984 3.621825 2.249737 1.389192 0.000000 11 C 6.057048 5.013912 3.690543 2.550175 1.498190 12 N 6.878159 6.018802 4.631405 3.730956 2.420984 13 C 6.634510 6.047263 4.677335 4.181029 2.828450 14 H 6.801224 6.250753 4.939997 4.495829 3.276177 15 C 7.948936 7.451741 6.089834 5.621066 4.240272 16 O 8.146618 7.819863 6.518497 6.249564 4.910402 17 N 9.054169 8.438900 7.052492 6.389418 5.016918 18 C 10.358122 9.800712 8.418438 7.787502 6.405106 19 H 10.602592 10.167042 8.814401 8.319657 6.939495 20 H 11.137546 10.492959 9.100476 8.351384 6.996917 21 H 10.494591 9.952340 8.579049 7.966397 6.587776 22 C 9.104186 8.322320 6.946174 6.080926 4.807613 23 C 8.116355 7.189469 5.829620 4.801838 3.617333 24 O 8.625157 7.557027 6.265808 5.063480 4.101222 25 H 10.069888 9.224948 7.850308 6.888738 5.653862 26 H 9.187435 8.446176 7.114139 6.313434 5.115064 27 H 6.467049 5.308049 4.092236 2.799134 2.149191 28 C 6.669166 5.594350 4.388402 3.262792 2.527154 29 C 6.729901 5.848772 4.681475 3.881657 3.090330 30 C 7.631215 6.750856 5.729945 4.954575 4.370129 31 C 8.388177 7.361613 6.423510 5.470431 5.072819 32 C 8.375997 7.203683 6.258914 5.105597 4.804554 33 C 7.532394 6.328053 5.269325 4.010699 3.609769 34 H 7.785368 6.504656 5.486263 4.127333 3.847557 35 H 9.164029 7.936270 7.076415 5.880675 5.703657 36 O 9.348404 8.388067 7.549519 6.696429 6.358268 37 C 9.259205 8.473175 7.637234 6.987143 6.551900 38 O 8.203632 7.488933 6.559906 5.995063 5.425560 39 H 10.210564 9.453438 8.556428 7.889207 7.328619 40 H 9.229667 8.512322 7.828997 7.308167 7.036705 41 H 6.349270 5.651589 4.446923 3.908976 2.960958 42 H 4.237696 2.892727 2.132399 1.004708 2.124105 43 H 2.164124 1.085393 2.169864 2.863448 4.164862 44 H 1.084540 2.144096 3.373766 4.649651 5.609388 45 H 2.158062 3.415516 3.858158 5.227020 5.627496 46 H 3.421607 3.933924 3.429342 4.439244 4.205326 47 H 5.828955 5.523687 4.288208 4.252056 3.107199 48 H 5.454219 5.312640 4.157994 4.347547 3.332348 11 12 13 14 15 11 C 0.000000 12 N 1.471500 0.000000 13 C 2.623032 1.487312 0.000000 14 H 3.178450 2.094193 1.099276 0.000000 15 C 3.798265 2.458238 1.552313 2.135759 0.000000 16 O 4.678961 3.498416 2.454438 3.069616 1.226380 17 N 4.230290 2.779621 2.429988 2.698876 1.354925 18 C 5.585759 4.174993 3.800532 4.063334 2.421063 19 H 6.296456 4.850781 4.174913 4.278609 2.757509 20 H 6.016780 4.636837 4.514688 4.670416 3.315779 21 H 5.764217 4.467119 4.161096 4.661453 2.703259 22 C 3.792714 2.445212 2.705862 2.708775 2.437139 23 C 2.398633 1.362356 2.425712 2.666735 2.873887 24 O 2.707651 2.289639 3.581046 3.772472 4.074662 25 H 4.469851 3.261219 3.732906 3.796106 3.289099 26 H 4.274104 2.988386 3.017922 2.591378 2.970590 27 H 1.094572 2.065463 3.330450 3.609229 4.520137 28 C 1.535653 2.482127 3.659478 4.453370 4.447443 29 C 2.547027 3.091174 3.853715 4.848175 4.341194 30 C 3.791298 4.357152 5.163968 6.178258 5.451441 31 C 4.299823 5.030883 6.094480 7.025815 6.444229 32 C 3.852204 4.731120 6.012836 6.800813 6.545512 33 C 2.539396 3.522904 4.875884 5.561904 5.606836 34 H 2.722692 3.712076 5.152590 5.654032 5.992745 35 H 4.722300 5.614173 6.964257 7.691230 7.495236 36 O 5.655650 6.323254 7.309301 8.284451 7.513197 37 C 6.027171 6.538978 7.273631 8.324722 7.323244 38 O 5.017518 5.431785 6.005002 7.077034 6.071620 39 H 6.691893 7.014511 7.705546 8.767904 7.542280 40 H 6.697673 7.328628 8.004432 9.056058 8.139120 41 H 2.763767 2.997290 3.326680 4.380740 3.741133 42 H 2.830255 4.202571 4.910944 5.245020 6.310270 43 H 5.406221 6.565793 6.791012 6.985930 8.230058 44 H 7.062415 7.936018 7.715877 7.858844 9.031614 45 H 7.102177 7.561920 6.902295 7.030923 7.978201 46 H 5.502864 5.591161 4.681008 4.873322 5.592618 47 H 3.501060 3.041237 2.159506 3.019006 2.573841 48 H 4.016267 3.449495 2.162808 2.351431 2.933152 16 17 18 19 20 16 O 0.000000 17 N 2.270107 0.000000 18 C 2.734380 1.460660 0.000000 19 H 2.790047 2.110922 1.092603 0.000000 20 H 3.797044 2.087587 1.090325 1.778737 0.000000 21 H 2.691482 2.108533 1.091737 1.766222 1.782020 22 C 3.580877 1.456684 2.542191 3.257333 2.579739 23 C 4.052328 2.501820 3.774738 4.572304 3.922023 24 O 5.226950 3.573863 4.677297 5.557557 4.602934 25 H 4.318888 2.086108 2.622903 3.474064 2.231146 26 H 4.100213 2.131120 3.121058 3.550505 3.089107 27 H 5.529136 4.712484 6.077449 6.817527 6.347007 28 C 5.147098 4.824224 5.971366 6.813572 6.372776 29 C 4.716927 4.930349 5.898057 6.690497 6.454144 30 C 5.707525 5.927051 6.697871 7.549798 7.184276 31 C 6.852485 6.712162 7.473459 8.417372 7.791173 32 C 7.176827 6.664480 7.552757 8.535376 7.745977 33 C 6.379571 5.746046 6.812681 7.747494 7.032113 34 H 6.905210 5.991789 7.115242 8.047717 7.221394 35 H 8.174605 7.500665 8.347003 9.364270 8.434220 36 O 7.786346 7.772055 8.374082 9.317285 8.679448 37 C 7.369590 7.734464 8.228399 9.082575 8.667365 38 O 6.064233 6.629597 7.203881 7.989730 7.762760 39 H 7.516573 7.847560 8.151211 9.006740 8.540921 40 H 8.122610 8.655616 9.188327 10.001823 9.679008 41 H 3.922874 4.573348 5.526123 6.188831 6.235370 42 H 6.999388 6.958038 8.345636 8.964589 8.826690 43 H 8.680241 9.130776 10.518380 10.952827 11.145966 44 H 9.211350 10.137308 11.441965 11.677647 12.220874 45 H 7.898921 9.218738 10.374877 10.415582 11.274704 46 H 5.446332 6.870204 7.955063 7.955199 8.888978 47 H 2.437228 3.877128 4.874449 5.128776 5.815662 48 H 2.989574 4.166370 5.269018 5.283109 6.172902 21 22 23 24 25 21 H 0.000000 22 C 3.267479 0.000000 23 C 4.222053 1.533121 0.000000 24 O 5.077781 2.404011 1.227993 0.000000 25 H 3.278533 1.088695 2.103670 2.498672 0.000000 26 H 4.034996 1.101640 2.158851 2.906821 1.762536 27 H 6.372153 3.942502 2.453164 2.330623 4.506612 28 C 5.891196 4.528818 3.161532 3.203610 4.966221 29 C 5.590624 5.041814 3.946708 4.254804 5.496614 30 C 6.222307 6.062769 5.014786 5.136037 6.341297 31 C 7.040770 6.599178 5.437875 5.235803 6.715799 32 C 7.297234 6.254905 4.947838 4.481789 6.325301 33 C 6.731641 5.210663 3.783965 3.348856 5.420249 34 H 7.178754 5.206849 3.732229 3.024224 5.366897 35 H 8.109618 6.968201 5.667061 5.010045 6.924122 36 O 7.808898 7.762474 6.700264 6.492059 7.798181 37 C 7.539401 7.989168 7.075439 7.104413 8.106211 38 O 6.555156 7.000124 6.129549 6.359703 7.260244 39 H 7.366765 8.182530 7.427887 7.470439 8.194088 40 H 8.494137 8.936340 7.971818 8.014909 9.113620 41 H 5.204349 4.947254 4.059150 4.650957 5.543214 42 H 8.500347 6.513970 5.113347 5.140476 7.215328 43 H 10.674221 8.883862 7.644882 7.851704 9.726264 44 H 11.573757 10.168461 9.157950 9.621606 11.129279 45 H 10.487491 9.555179 8.853581 9.599816 10.590646 46 H 8.072436 7.369363 6.873352 7.792413 8.413010 47 H 4.807090 4.616092 4.250118 5.289078 5.521526 48 H 5.523121 4.749079 4.560015 5.659374 5.800468 26 27 28 29 30 26 H 0.000000 27 H 4.274037 0.000000 28 C 5.262454 2.118085 0.000000 29 C 5.889405 3.411104 1.416730 0.000000 30 C 6.996587 4.499220 2.381139 1.376323 0.000000 31 C 7.527208 4.714837 2.764239 2.429093 1.399024 32 C 7.088206 3.953684 2.449276 2.857213 2.426606 33 C 5.937667 2.542871 1.393167 2.441481 2.751396 34 H 5.794877 2.265810 2.143590 3.418038 3.834893 35 H 7.771040 4.631509 3.433871 3.939849 3.413707 36 O 8.740095 6.087766 4.121549 3.574036 2.266789 37 C 8.998095 6.670092 4.568753 3.595636 2.244720 38 O 7.976345 5.812365 3.704915 2.476177 1.374885 39 H 9.238528 7.341080 5.259562 4.268461 2.980003 40 H 9.917914 7.350706 5.267328 4.274473 2.986342 41 H 5.749543 3.801715 2.187634 1.083369 2.150924 42 H 6.786695 2.821728 3.248619 4.031882 4.920882 43 H 9.011394 5.533855 5.877549 6.262333 7.052151 44 H 10.232302 7.416458 7.621760 7.683355 8.505795 45 H 9.597676 7.700874 7.784513 7.585418 8.533395 46 H 7.458729 6.267333 6.284874 6.001270 7.104922 47 H 5.096443 4.527571 3.983793 3.461915 4.622548 48 H 4.847409 4.816265 5.003675 4.867520 6.148744 31 32 33 34 35 31 C 0.000000 32 C 1.378459 0.000000 33 C 2.375619 1.411342 0.000000 34 H 3.359461 2.156305 1.084176 0.000000 35 H 2.153149 1.082677 2.183507 2.504933 0.000000 36 O 1.373769 2.479498 3.699605 4.612386 2.806007 37 C 2.244842 3.599189 4.560874 5.586673 4.146082 38 O 2.265753 3.573361 4.110099 5.192521 4.418148 39 H 2.979279 4.268120 5.248571 6.247519 4.734715 40 H 2.985436 4.280068 5.262261 6.274693 4.751066 41 H 3.415229 3.940506 3.428881 4.319501 5.023098 42 H 5.186450 4.665172 3.649761 3.655361 5.310638 43 H 7.474219 7.199661 6.390503 6.469215 7.811541 44 H 9.203625 9.187166 8.403606 8.630998 9.921628 45 H 9.532482 9.720996 8.873721 9.244939 10.625120 46 H 8.255394 8.493163 7.561617 8.000260 9.495326 47 H 5.870968 6.220877 5.374460 5.987302 7.286744 48 H 7.290504 7.414658 6.349058 6.728852 8.433771 36 37 38 39 40 36 O 0.000000 37 C 1.433569 0.000000 38 O 2.321054 1.429728 0.000000 39 H 2.072814 1.094405 2.071137 0.000000 40 H 2.072117 1.094237 2.071507 1.798486 0.000000 41 H 4.416767 4.138199 2.799422 4.732193 4.740015 42 H 6.387306 6.850873 6.030369 7.797574 7.137976 43 H 8.467702 8.690993 7.845773 9.716476 8.681976 44 H 10.103286 10.020473 9.033286 11.000243 9.902888 45 H 10.440912 10.093598 8.893294 10.933096 10.069858 46 H 9.247665 8.845402 7.497956 9.545781 9.047164 47 H 6.883273 6.476454 5.065016 6.949479 7.012215 48 H 8.411257 8.124864 6.731129 8.640841 8.646080 41 42 43 44 45 41 H 0.000000 42 H 4.307775 0.000000 43 H 6.235998 2.853840 0.000000 44 H 7.341092 5.021423 2.483999 0.000000 45 H 6.925507 5.962394 4.313558 2.472845 0.000000 46 H 5.166751 5.389549 5.019304 4.306627 2.481885 47 H 2.478358 5.076040 6.411832 6.885747 5.754385 48 H 4.018949 5.305764 6.276506 6.499650 5.158123 46 47 48 46 H 0.000000 47 H 3.461171 0.000000 48 H 2.756571 1.738300 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.185823 1.713207 0.994811 2 6 0 1.936884 0.700955 0.200667 3 6 0 3.295345 0.236267 0.342199 4 6 0 4.336168 0.517730 1.239226 5 6 0 5.545559 -0.159708 1.100500 6 6 0 5.728712 -1.110615 0.078024 7 6 0 4.712387 -1.403300 -0.830404 8 6 0 3.500928 -0.722171 -0.687375 9 7 0 2.334124 -0.796929 -1.438794 10 6 0 1.399055 0.058839 -0.870321 11 6 0 -0.028065 0.156132 -1.315784 12 7 0 -0.605866 1.414860 -0.818730 13 6 0 0.059932 2.335793 0.140798 14 1 0 0.470596 3.171558 -0.443377 15 6 0 -1.035870 2.948140 1.053991 16 8 0 -0.945507 3.011740 2.275383 17 7 0 -2.090138 3.445917 0.363657 18 6 0 -3.172209 4.086019 1.107241 19 1 0 -2.811556 4.980108 1.621356 20 1 0 -3.962349 4.368202 0.410922 21 1 0 -3.575385 3.405538 1.859760 22 6 0 -2.159283 3.284732 -1.082430 23 6 0 -1.607004 1.942789 -1.577036 24 8 0 -2.094172 1.388330 -2.558468 25 1 0 -3.201752 3.302698 -1.395789 26 1 0 -1.645712 4.100959 -1.614998 27 1 0 -0.096666 0.197128 -2.407435 28 6 0 -0.870699 -1.052281 -0.882267 29 6 0 -0.983638 -1.356821 0.496727 30 6 0 -1.745520 -2.452417 0.833578 31 6 0 -2.381563 -3.241670 -0.130683 32 6 0 -2.292175 -2.956344 -1.476323 33 6 0 -1.520372 -1.831221 -1.837302 34 1 0 -1.458283 -1.550459 -2.882652 35 1 0 -2.797798 -3.560432 -2.219029 36 8 0 -3.062351 -4.264145 0.484391 37 6 0 -2.845471 -4.098379 1.891730 38 8 0 -2.008513 -2.955586 2.085762 39 1 0 -3.805769 -3.938385 2.391684 40 1 0 -2.349329 -4.988626 2.290047 41 1 0 -0.500526 -0.749172 1.252409 42 1 0 2.108795 -1.533101 -2.084330 43 1 0 4.859124 -2.135412 -1.618160 44 1 0 6.678534 -1.627488 -0.005084 45 1 0 6.358462 0.043819 1.789144 46 1 0 4.201066 1.246506 2.031909 47 1 0 0.742556 1.293314 1.904524 48 1 0 1.849945 2.509535 1.342218 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1773195 0.1457181 0.1009904 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2741.4379063218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 473 RedAO= T EigKep= 3.57D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/385260/Gau-25353.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.004106 0.000826 0.007486 Ang= -0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -1314.93513705 A.U. after 13 cycles NFock= 13 Conv=0.82D-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 -0.007751069 0.000673500 0.000108479 2 6 0.009517547 -0.003168402 -0.001808001 3 6 -0.003318698 0.001330301 -0.000354521 4 6 0.001540638 -0.002363703 0.002619128 5 6 -0.002895023 0.000516443 -0.001560338 6 6 -0.002407652 0.000268779 -0.000693782 7 6 0.001784054 0.000655448 -0.000886214 8 6 -0.001412961 -0.001463884 0.002445044 9 7 0.005636058 0.004498465 -0.005437034 10 6 -0.007157417 0.001551152 0.005430689 11 6 -0.001314891 -0.001419476 0.007347260 12 7 0.005275188 -0.001557255 -0.004336132 13 6 0.002334054 0.007078962 -0.004342112 14 1 0.003640677 -0.001874555 0.001328718 15 6 0.005050252 -0.001700009 0.001513280 16 8 0.000242641 -0.002115158 0.000975602 17 7 -0.003642414 0.000147378 -0.000341909 18 6 -0.000353681 -0.001526320 0.000156768 19 1 0.001170345 0.000103257 -0.001142235 20 1 -0.000785814 -0.000020509 -0.000395407 21 1 -0.000055653 0.001409060 0.001027738 22 6 -0.002144097 -0.001417484 0.000718379 23 6 -0.008698111 0.006661204 0.000048357 24 8 0.004053688 -0.001736904 -0.002481535 25 1 -0.001374676 -0.000062599 -0.001271519 26 1 0.000745461 -0.000510629 -0.000513806 27 1 0.001124313 -0.002351626 -0.000055889 28 6 0.004202687 0.002143859 -0.001401800 29 6 -0.002837254 -0.002190015 0.000951403 30 6 -0.002272749 -0.000176449 0.001526031 31 6 0.001902043 0.000989359 -0.001008187 32 6 0.002201120 -0.000569347 -0.001335446 33 6 -0.000280604 0.002006140 0.001524050 34 1 -0.000207982 -0.001071406 -0.000200338 35 1 -0.001138538 -0.000149024 0.000541993 36 8 0.000021527 -0.000415032 -0.000230239 37 6 -0.000629787 -0.001083953 -0.000117720 38 8 0.000737256 -0.000594862 -0.000691631 39 1 -0.000827382 0.001059593 -0.000952038 40 1 0.000842565 0.000033013 0.001415584 41 1 0.000760172 0.000360603 0.000725764 42 1 -0.002471463 -0.002044820 0.002452796 43 1 -0.000373128 -0.000611279 0.000775711 44 1 0.000757412 -0.000635767 0.000977370 45 1 0.001226213 0.000196645 -0.000071173 46 1 0.000456311 0.000803300 -0.000808729 47 1 -0.000173612 0.000872665 0.000711302 48 1 -0.000697561 -0.000528656 -0.002883710 ------------------------------------------------------------------- Cartesian Forces: Max 0.009517547 RMS 0.002529291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008446716 RMS 0.001267767 Search for a local minimum. Step number 9 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.04D-03 DEPred=-1.75D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.07D+00 DXNew= 5.0454D+00 3.2091D+00 Trust test= 1.17D+00 RLast= 1.07D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00095 0.00519 0.00834 0.00856 0.01008 Eigenvalues --- 0.01016 0.01237 0.01255 0.01449 0.01726 Eigenvalues --- 0.01820 0.01896 0.02228 0.02540 0.02671 Eigenvalues --- 0.02729 0.02794 0.02810 0.02815 0.02817 Eigenvalues --- 0.02818 0.02821 0.02853 0.02864 0.02865 Eigenvalues --- 0.02868 0.02868 0.02877 0.02900 0.03054 Eigenvalues --- 0.03124 0.03413 0.03581 0.03592 0.03936 Eigenvalues --- 0.04756 0.05335 0.05538 0.05747 0.06144 Eigenvalues --- 0.06699 0.06747 0.07392 0.07420 0.07508 Eigenvalues --- 0.07621 0.09376 0.09942 0.10128 0.10415 Eigenvalues --- 0.11639 0.11817 0.12088 0.15001 0.15673 Eigenvalues --- 0.15951 0.15986 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16025 0.16177 Eigenvalues --- 0.18273 0.19882 0.20786 0.21993 0.22079 Eigenvalues --- 0.22391 0.22588 0.22799 0.23293 0.23462 Eigenvalues --- 0.23795 0.23993 0.24483 0.24620 0.24712 Eigenvalues --- 0.24904 0.24984 0.25000 0.25058 0.25276 Eigenvalues --- 0.28005 0.28531 0.29641 0.30520 0.30641 Eigenvalues --- 0.31575 0.31649 0.31698 0.31749 0.31876 Eigenvalues --- 0.32000 0.32066 0.32133 0.32157 0.32168 Eigenvalues --- 0.32237 0.32312 0.32988 0.33141 0.33251 Eigenvalues --- 0.33298 0.33340 0.33358 0.33381 0.33529 Eigenvalues --- 0.35393 0.37188 0.37771 0.38047 0.39659 Eigenvalues --- 0.42725 0.43281 0.45435 0.47095 0.48812 Eigenvalues --- 0.50014 0.50423 0.51001 0.51156 0.52641 Eigenvalues --- 0.53022 0.54364 0.55826 0.55879 0.56691 Eigenvalues --- 0.56855 0.56993 0.57241 0.59338 0.63171 Eigenvalues --- 0.74024 1.00046 1.00580 RFO step: Lambda=-3.25963836D-03 EMin= 9.54206592D-04 Quartic linear search produced a step of 0.24827. Iteration 1 RMS(Cart)= 0.08039138 RMS(Int)= 0.00152311 Iteration 2 RMS(Cart)= 0.00305781 RMS(Int)= 0.00067096 Iteration 3 RMS(Cart)= 0.00000334 RMS(Int)= 0.00067096 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81526 0.00350 -0.00090 0.00710 0.00571 2.82097 R2 2.91813 -0.00372 -0.00059 -0.01277 -0.01466 2.90347 R3 2.07041 0.00101 0.00056 0.00473 0.00529 2.07570 R4 2.06654 0.00107 -0.00045 0.00341 0.00297 2.06951 R5 2.72631 -0.00036 -0.00024 -0.00274 -0.00323 2.72308 R6 2.56933 0.00389 0.00049 0.01185 0.01259 2.58192 R7 2.65047 0.00052 0.00009 0.00157 0.00163 2.65210 R8 2.68640 0.00118 0.00087 0.00493 0.00605 2.69244 R9 2.63262 -0.00195 0.00053 -0.00274 -0.00222 2.63040 R10 2.05078 0.00122 0.00014 0.00431 0.00445 2.05523 R11 2.66125 0.00014 0.00022 0.00067 0.00091 2.66215 R12 2.04969 0.00124 0.00010 0.00436 0.00446 2.05416 R13 2.63468 -0.00199 0.00046 -0.00307 -0.00258 2.63209 R14 2.04948 0.00139 0.00018 0.00502 0.00520 2.05469 R15 2.64023 -0.00032 0.00034 0.00051 0.00085 2.64109 R16 2.05110 0.00105 0.00015 0.00388 0.00404 2.05513 R17 2.62641 -0.00263 0.00059 -0.00590 -0.00492 2.62149 R18 2.62519 -0.00254 -0.00057 -0.00894 -0.00952 2.61567 R19 1.89862 0.00393 0.00133 0.01458 0.01591 1.91453 R20 2.83117 -0.00291 0.00090 -0.00556 -0.00353 2.82764 R21 2.78073 0.00845 0.00127 0.02768 0.02957 2.81030 R22 2.06844 0.00129 -0.00014 0.00493 0.00478 2.07322 R23 2.90196 -0.00051 0.00046 -0.00269 -0.00223 2.89973 R24 2.81061 0.00123 -0.00010 0.00256 0.00124 2.81185 R25 2.57448 0.00567 0.00138 0.01853 0.02005 2.59453 R26 2.07733 0.00135 0.00006 0.00385 0.00392 2.08125 R27 2.93345 -0.00363 0.00147 -0.00792 -0.00669 2.92676 R28 2.31752 -0.00161 0.00012 -0.00168 -0.00156 2.31596 R29 2.56044 0.00522 -0.00003 0.01295 0.01281 2.57324 R30 2.76025 0.00021 0.00008 0.00029 0.00037 2.76061 R31 2.75273 0.00104 -0.00134 -0.00021 -0.00137 2.75137 R32 2.06472 0.00164 0.00025 0.00618 0.00644 2.07116 R33 2.06042 0.00086 0.00033 0.00418 0.00451 2.06493 R34 2.06308 0.00173 0.00009 0.00619 0.00628 2.06937 R35 2.89718 -0.00005 -0.00045 -0.00340 -0.00312 2.89406 R36 2.05734 0.00162 0.00074 0.00762 0.00835 2.06569 R37 2.08180 0.00090 -0.00019 0.00176 0.00157 2.08337 R38 2.32057 -0.00361 0.00060 -0.00356 -0.00296 2.31761 R39 2.67723 -0.00189 0.00008 -0.00456 -0.00447 2.67276 R40 2.63270 0.00014 0.00042 0.00235 0.00278 2.63549 R41 2.60087 0.00011 0.00037 0.00169 0.00206 2.60293 R42 2.04727 0.00043 -0.00024 0.00133 0.00109 2.04836 R43 2.64377 -0.00253 0.00015 -0.00578 -0.00563 2.63814 R44 2.59816 -0.00042 0.00012 -0.00075 -0.00063 2.59753 R45 2.60491 -0.00064 0.00037 0.00052 0.00088 2.60579 R46 2.59605 -0.00046 0.00019 -0.00064 -0.00046 2.59559 R47 2.66705 -0.00161 0.00018 -0.00372 -0.00354 2.66351 R48 2.04596 0.00126 0.00015 0.00451 0.00466 2.05063 R49 2.04880 0.00108 0.00016 0.00406 0.00423 2.05302 R50 2.70905 -0.00029 0.00011 0.00014 0.00025 2.70931 R51 2.70180 0.00050 0.00004 0.00243 0.00247 2.70427 R52 2.06813 0.00160 0.00028 0.00615 0.00643 2.07456 R53 2.06781 0.00160 0.00025 0.00613 0.00638 2.07419 A1 1.92486 0.00312 -0.00981 0.00964 -0.00616 1.91870 A2 1.96728 -0.00097 0.00586 0.01371 0.02123 1.98851 A3 1.93688 0.00034 0.00148 -0.00540 -0.00276 1.93412 A4 1.89519 -0.00008 0.00634 0.01492 0.02224 1.91743 A5 1.90169 -0.00361 -0.00026 -0.02924 -0.02723 1.87446 A6 1.83486 0.00092 -0.00319 -0.00550 -0.00926 1.82560 A7 2.26695 0.00436 0.00397 0.02102 0.02691 2.29386 A8 2.14286 -0.00257 -0.00434 -0.01597 -0.02315 2.11971 A9 1.87301 -0.00179 0.00053 -0.00435 -0.00340 1.86961 A10 2.34181 0.00067 0.00047 0.00242 0.00311 2.34492 A11 1.85697 0.00085 -0.00082 0.00368 0.00251 1.85948 A12 2.08424 -0.00151 0.00033 -0.00596 -0.00552 2.07873 A13 2.07481 0.00026 -0.00016 0.00146 0.00125 2.07606 A14 2.10544 -0.00019 0.00014 -0.00102 -0.00085 2.10459 A15 2.10292 -0.00007 0.00002 -0.00043 -0.00039 2.10253 A16 2.11011 0.00073 0.00000 0.00276 0.00277 2.11288 A17 2.08996 -0.00045 -0.00014 -0.00238 -0.00253 2.08743 A18 2.08312 -0.00028 0.00014 -0.00037 -0.00024 2.08288 A19 2.11767 -0.00006 0.00013 -0.00108 -0.00090 2.11677 A20 2.08442 0.00009 0.00024 0.00174 0.00196 2.08638 A21 2.08109 -0.00002 -0.00038 -0.00066 -0.00105 2.08004 A22 2.05221 -0.00023 0.00006 -0.00122 -0.00113 2.05108 A23 2.11291 0.00004 -0.00038 -0.00064 -0.00103 2.11188 A24 2.11807 0.00019 0.00032 0.00186 0.00216 2.12023 A25 2.12730 0.00080 -0.00036 0.00405 0.00354 2.13084 A26 1.88223 -0.00073 0.00046 -0.00516 -0.00449 1.87774 A27 2.27362 -0.00007 -0.00011 0.00105 0.00082 2.27444 A28 1.88674 0.00193 -0.00038 0.00806 0.00756 1.89429 A29 2.18349 -0.00119 -0.00230 -0.00657 -0.00886 2.17463 A30 2.16921 -0.00061 -0.00074 0.00021 -0.00070 2.16851 A31 1.92517 -0.00027 0.00012 -0.00232 -0.00240 1.92277 A32 2.18995 0.00089 -0.00448 0.00274 -0.00292 2.18703 A33 2.16458 -0.00055 0.00430 0.00206 0.00734 2.17193 A34 1.90620 0.00005 -0.00093 0.00453 0.00245 1.90865 A35 1.93764 -0.00060 -0.00044 -0.01712 -0.01743 1.92022 A36 1.96887 -0.00156 0.00349 -0.00565 -0.00175 1.96712 A37 1.85484 -0.00011 -0.00144 -0.00449 -0.00548 1.84936 A38 1.94154 0.00177 0.00076 0.01825 0.01908 1.96062 A39 1.85108 0.00055 -0.00171 0.00420 0.00223 1.85332 A40 2.17950 -0.00069 -0.00724 -0.00604 -0.01613 2.16337 A41 2.01752 0.00102 -0.00131 0.00309 0.00377 2.02128 A42 2.03545 -0.00013 0.00123 0.01399 0.01445 2.04990 A43 2.01921 -0.00079 -0.00673 -0.01249 -0.02246 1.99675 A44 1.90503 -0.00162 0.00428 -0.01892 -0.01398 1.89105 A45 1.92664 0.00094 -0.00362 -0.00417 -0.00564 1.92101 A46 1.87042 0.00118 0.00380 0.01823 0.02269 1.89310 A47 1.88365 -0.00015 0.00135 0.00994 0.01110 1.89475 A48 1.85087 0.00057 0.00195 0.01013 0.01150 1.86237 A49 2.15835 -0.00249 -0.00305 -0.01955 -0.02224 2.13611 A50 1.97629 0.00112 0.00387 0.01985 0.02296 1.99924 A51 2.14803 0.00139 -0.00088 -0.00043 -0.00090 2.14713 A52 2.06923 -0.00028 0.00050 -0.00045 0.00025 2.06948 A53 2.09679 0.00028 0.00027 0.00329 0.00310 2.09990 A54 2.11612 0.00001 -0.00094 -0.00242 -0.00317 2.11295 A55 1.93223 -0.00004 -0.00017 -0.00038 -0.00055 1.93168 A56 1.90197 0.00034 0.00074 0.00510 0.00584 1.90781 A57 1.92979 -0.00045 -0.00098 -0.00580 -0.00679 1.92300 A58 1.90491 -0.00002 -0.00002 0.00039 0.00037 1.90527 A59 1.88348 0.00015 0.00016 0.00097 0.00112 1.88460 A60 1.91123 0.00002 0.00027 -0.00028 0.00000 1.91122 A61 1.98234 -0.00145 0.00179 -0.00450 -0.00255 1.97979 A62 1.90642 0.00097 0.00071 0.00917 0.00978 1.91621 A63 1.95606 -0.00052 -0.00112 -0.01072 -0.01215 1.94390 A64 1.84058 0.00079 0.00153 0.01951 0.02098 1.86156 A65 1.90142 0.00065 -0.00246 -0.01032 -0.01310 1.88832 A66 1.87027 -0.00031 -0.00037 -0.00100 -0.00122 1.86905 A67 2.00903 0.00084 0.00310 0.01038 0.01260 2.02162 A68 2.16690 0.00009 -0.00074 -0.00175 -0.00282 2.16408 A69 2.10614 -0.00083 -0.00220 -0.00615 -0.00869 2.09745 A70 2.08022 0.00391 0.00183 0.02017 0.02194 2.10217 A71 2.09709 -0.00264 -0.00165 -0.01475 -0.01645 2.08064 A72 2.10586 -0.00127 -0.00018 -0.00531 -0.00553 2.10033 A73 2.04145 0.00067 0.00023 0.00367 0.00390 2.04536 A74 2.12097 0.00028 0.00037 0.00358 0.00394 2.12490 A75 2.12072 -0.00095 -0.00061 -0.00717 -0.00779 2.11293 A76 2.13182 0.00016 -0.00009 0.00006 -0.00003 2.13179 A77 2.23969 -0.00058 0.00013 -0.00143 -0.00131 2.23838 A78 1.91166 0.00042 -0.00004 0.00137 0.00133 1.91299 A79 2.12536 -0.00032 -0.00006 -0.00163 -0.00170 2.12366 A80 1.91409 0.00059 -0.00002 0.00158 0.00156 1.91565 A81 2.24370 -0.00028 0.00008 0.00008 0.00016 2.24386 A82 2.03773 0.00012 0.00007 0.00067 0.00073 2.03847 A83 2.12220 -0.00021 -0.00005 -0.00161 -0.00167 2.12053 A84 2.12320 0.00009 -0.00001 0.00095 0.00094 2.12414 A85 2.12399 0.00063 0.00003 0.00270 0.00273 2.12672 A86 2.08228 -0.00052 0.00000 -0.00262 -0.00263 2.07964 A87 2.07644 -0.00011 0.00000 0.00002 0.00002 2.07647 A88 1.85303 -0.00029 0.00000 -0.00091 -0.00091 1.85212 A89 1.89043 -0.00032 -0.00001 -0.00070 -0.00071 1.88972 A90 1.90988 -0.00002 -0.00011 -0.00103 -0.00114 1.90874 A91 1.90908 0.00006 -0.00015 -0.00050 -0.00065 1.90844 A92 1.91220 0.00001 0.00003 -0.00058 -0.00054 1.91166 A93 1.91290 -0.00012 -0.00009 -0.00223 -0.00232 1.91058 A94 1.92890 0.00038 0.00031 0.00491 0.00523 1.93413 A95 1.85553 -0.00041 0.00006 -0.00135 -0.00130 1.85423 D1 2.69237 -0.00127 -0.04867 -0.02544 -0.07304 2.61932 D2 -0.41611 -0.00145 -0.05419 -0.05650 -0.10914 -0.52524 D3 -1.46949 0.00020 -0.04334 0.01013 -0.03361 -1.50310 D4 1.70523 0.00001 -0.04886 -0.02093 -0.06971 1.63552 D5 0.58329 0.00096 -0.04262 0.00847 -0.03334 0.54995 D6 -2.52518 0.00077 -0.04814 -0.02258 -0.06943 -2.59462 D7 0.61728 0.00057 0.07294 0.04632 0.11886 0.73615 D8 -1.49311 0.00081 0.06924 0.04567 0.11517 -1.37795 D9 2.76230 0.00054 0.06640 0.04685 0.11256 2.87485 D10 -1.54630 -0.00021 0.06758 0.01283 0.08083 -1.46547 D11 2.62649 0.00004 0.06389 0.01218 0.07713 2.70362 D12 0.59872 -0.00024 0.06104 0.01336 0.07452 0.67324 D13 2.74728 0.00063 0.06815 0.02671 0.09462 2.84190 D14 0.63688 0.00088 0.06446 0.02606 0.09092 0.72780 D15 -1.39090 0.00060 0.06161 0.02724 0.08831 -1.30258 D16 0.03235 -0.00016 -0.00519 -0.02838 -0.03372 -0.00137 D17 -3.13007 0.00023 -0.00624 -0.01937 -0.02585 3.12726 D18 -3.13841 -0.00003 -0.00048 -0.00129 -0.00190 -3.14031 D19 -0.01765 0.00037 -0.00153 0.00771 0.00597 -0.01168 D20 3.11154 -0.00021 0.00490 0.01496 0.01903 3.13057 D21 -0.11685 0.00061 0.00444 0.04589 0.04988 -0.06698 D22 -0.00343 -0.00047 0.00032 -0.01050 -0.00992 -0.01335 D23 3.05136 0.00035 -0.00014 0.02043 0.02093 3.07228 D24 3.11149 0.00040 -0.00080 0.01096 0.01008 3.12157 D25 -0.02401 0.00039 -0.00105 0.00945 0.00831 -0.01570 D26 -0.00715 -0.00006 0.00036 0.00093 0.00136 -0.00580 D27 3.14052 -0.00007 0.00011 -0.00058 -0.00041 3.14011 D28 -3.11761 -0.00035 0.00041 -0.00971 -0.00928 -3.12689 D29 0.03201 -0.00011 0.00217 -0.00219 0.00004 0.03206 D30 0.00683 0.00001 -0.00046 -0.00219 -0.00273 0.00410 D31 -3.12673 0.00024 0.00130 0.00532 0.00659 -3.12014 D32 0.00205 0.00005 -0.00023 -0.00001 -0.00026 0.00179 D33 -3.13691 0.00000 -0.00009 -0.00087 -0.00097 -3.13788 D34 3.13757 0.00006 0.00002 0.00150 0.00151 3.13908 D35 -0.00140 0.00002 0.00016 0.00064 0.00079 -0.00060 D36 0.00379 0.00003 0.00017 0.00032 0.00048 0.00427 D37 -3.13647 -0.00007 0.00021 -0.00149 -0.00127 -3.13775 D38 -3.14042 0.00007 0.00003 0.00118 0.00119 -3.13923 D39 0.00250 -0.00002 0.00008 -0.00063 -0.00056 0.00194 D40 -0.00419 -0.00008 -0.00024 -0.00149 -0.00173 -0.00593 D41 3.13917 -0.00011 -0.00026 -0.00228 -0.00253 3.13663 D42 3.13607 0.00002 -0.00029 0.00032 0.00002 3.13609 D43 -0.00375 -0.00002 -0.00031 -0.00048 -0.00078 -0.00453 D44 -0.00109 0.00006 0.00039 0.00242 0.00287 0.00177 D45 3.13048 -0.00024 -0.00180 -0.00698 -0.00881 3.12168 D46 3.13873 0.00009 0.00041 0.00321 0.00366 -3.14079 D47 -0.01288 -0.00020 -0.00179 -0.00619 -0.00801 -0.02089 D48 -0.03451 -0.00019 -0.00201 -0.00413 -0.00612 -0.04063 D49 -2.87235 -0.00062 0.01075 -0.01033 0.00020 -2.87216 D50 3.11602 0.00007 -0.00005 0.00422 0.00422 3.12024 D51 0.27817 -0.00037 0.01271 -0.00198 0.01054 0.28871 D52 0.02385 0.00044 0.00105 0.00940 0.01027 0.03412 D53 -3.03246 -0.00046 0.00201 -0.02104 -0.01964 -3.05210 D54 2.86478 0.00074 -0.01186 0.01406 0.00222 2.86699 D55 -0.19153 -0.00015 -0.01090 -0.01638 -0.02770 -0.21923 D56 0.40836 -0.00075 0.02674 -0.02517 0.00084 0.40920 D57 2.44801 -0.00121 0.02414 -0.03792 -0.01441 2.43360 D58 -1.76022 -0.00198 0.02400 -0.04820 -0.02461 -1.78483 D59 -2.83149 0.00021 0.02595 0.00965 0.03539 -2.79610 D60 -0.79184 -0.00025 0.02335 -0.00311 0.02014 -0.77170 D61 1.28311 -0.00101 0.02321 -0.01338 0.00994 1.29306 D62 -0.14773 -0.00027 -0.00199 0.01702 0.01475 -0.13298 D63 2.64431 0.00042 -0.03178 0.05674 0.02492 2.66923 D64 -2.23919 0.00049 -0.00013 0.03747 0.03716 -2.20203 D65 0.55285 0.00118 -0.02992 0.07719 0.04733 0.60018 D66 2.03682 -0.00099 0.00233 0.02584 0.02797 2.06479 D67 -1.45433 -0.00030 -0.02746 0.06556 0.03814 -1.41619 D68 1.02684 -0.00004 -0.00296 -0.03228 -0.03564 0.99120 D69 -2.12136 0.00036 -0.00432 -0.01373 -0.01841 -2.13977 D70 -1.12221 -0.00029 -0.00485 -0.04785 -0.05225 -1.17445 D71 2.01278 0.00010 -0.00621 -0.02930 -0.03501 1.97776 D72 -3.13171 -0.00135 -0.00255 -0.05404 -0.05671 3.09476 D73 0.00327 -0.00096 -0.00391 -0.03549 -0.03948 -0.03621 D74 -0.35861 0.00056 -0.04868 -0.02825 -0.07530 -0.43391 D75 1.77035 -0.00116 -0.04464 -0.04716 -0.09130 1.67905 D76 -2.52615 0.00000 -0.03995 -0.02174 -0.06067 -2.58682 D77 3.13576 -0.00034 -0.01831 -0.06633 -0.08359 3.05217 D78 -1.01846 -0.00206 -0.01427 -0.08524 -0.09958 -1.11805 D79 0.96822 -0.00089 -0.00958 -0.05982 -0.06895 0.89927 D80 -3.09725 0.00044 0.03106 0.00159 0.03390 -3.06334 D81 0.09501 -0.00162 0.02785 -0.05453 -0.02596 0.06905 D82 -0.27536 0.00092 0.00269 0.03394 0.03717 -0.23819 D83 2.91689 -0.00113 -0.00052 -0.02217 -0.02270 2.89420 D84 0.09377 0.00029 0.01705 0.06351 0.08228 0.17605 D85 -3.08146 0.00080 0.01497 0.05953 0.07678 -3.00467 D86 2.31600 -0.00017 0.00682 0.05186 0.05779 2.37380 D87 -0.85922 0.00034 0.00474 0.04789 0.05229 -0.80693 D88 -1.96753 0.00139 0.01271 0.08236 0.09529 -1.87224 D89 1.14043 0.00190 0.01063 0.07838 0.08979 1.23022 D90 -3.11064 0.00007 -0.00176 -0.00955 -0.01136 -3.12200 D91 0.07935 -0.00012 0.00342 -0.01948 -0.01592 0.06343 D92 -0.00245 0.00050 -0.00387 -0.01392 -0.01737 -0.01982 D93 -3.09565 0.00030 0.00131 -0.02386 -0.02193 -3.11757 D94 1.11045 -0.00017 0.00672 -0.00416 0.00267 1.11312 D95 -3.07752 0.00000 0.00706 -0.00067 0.00651 -3.07101 D96 -0.97601 -0.00004 0.00726 -0.00137 0.00600 -0.97001 D97 -2.08010 0.00004 0.00150 0.00606 0.00744 -2.07265 D98 0.01512 0.00020 0.00184 0.00955 0.01128 0.02640 D99 2.11663 0.00017 0.00204 0.00885 0.01077 2.12740 D100 0.63452 -0.00008 -0.00898 -0.00343 -0.01270 0.62183 D101 2.68358 0.00067 -0.00550 0.02443 0.01887 2.70245 D102 -1.52972 0.00060 -0.00618 0.02254 0.01614 -1.51358 D103 -2.45735 -0.00027 -0.00368 -0.01370 -0.01747 -2.47482 D104 -0.40829 0.00048 -0.00020 0.01416 0.01410 -0.39419 D105 1.66160 0.00041 -0.00088 0.01227 0.01137 1.67297 D106 -0.53411 0.00011 0.00479 -0.00384 0.00098 -0.53313 D107 2.55873 0.00211 0.00793 0.05027 0.05855 2.61729 D108 -2.62107 -0.00079 0.00194 -0.02542 -0.02373 -2.64480 D109 0.47177 0.00121 0.00507 0.02868 0.03384 0.50562 D110 1.65949 -0.00113 0.00272 -0.02935 -0.02669 1.63281 D111 -1.53085 0.00087 0.00585 0.02475 0.03089 -1.49996 D112 -3.13732 0.00011 -0.00060 0.00932 0.00888 -3.12845 D113 0.01473 -0.00018 0.00038 0.00058 0.00106 0.01579 D114 0.01091 -0.00028 0.00077 -0.00929 -0.00851 0.00240 D115 -3.12021 -0.00057 0.00175 -0.01803 -0.01633 -3.13655 D116 3.13056 -0.00013 0.00116 -0.00890 -0.00757 3.12299 D117 -0.04452 -0.00014 0.00217 -0.00532 -0.00300 -0.04752 D118 -0.01774 0.00029 -0.00022 0.01002 0.00975 -0.00799 D119 3.09036 0.00028 0.00079 0.01360 0.01432 3.10468 D120 0.00384 0.00008 -0.00078 0.00208 0.00134 0.00518 D121 3.13970 0.00005 -0.00047 0.00047 0.00002 3.13972 D122 3.13497 0.00038 -0.00175 0.01089 0.00918 -3.13903 D123 -0.01236 0.00034 -0.00144 0.00928 0.00785 -0.00450 D124 -0.01256 0.00011 0.00023 0.00479 0.00501 -0.00755 D125 3.13625 0.00000 0.00047 0.00046 0.00092 3.13717 D126 3.13380 0.00015 -0.00003 0.00615 0.00612 3.13993 D127 -0.00057 0.00003 0.00021 0.00181 0.00203 0.00146 D128 -3.14104 -0.00001 -0.00085 -0.00079 -0.00162 3.14053 D129 -0.00460 -0.00005 -0.00057 -0.00224 -0.00281 -0.00741 D130 0.00587 -0.00012 0.00034 -0.00426 -0.00394 0.00193 D131 -3.12531 -0.00009 -0.00031 -0.00489 -0.00519 -3.13049 D132 3.13877 0.00003 0.00005 0.00096 0.00099 3.13976 D133 0.00759 0.00005 -0.00060 0.00033 -0.00026 0.00734 D134 0.00547 0.00000 0.00024 -0.00057 -0.00033 0.00513 D135 -3.12828 -0.00013 0.00050 -0.00528 -0.00478 -3.13306 D136 0.00903 -0.00007 -0.00034 -0.00302 -0.00333 0.00570 D137 -3.09919 -0.00006 -0.00135 -0.00654 -0.00783 -3.10702 D138 3.14020 -0.00010 0.00032 -0.00241 -0.00209 3.13810 D139 0.03198 -0.00009 -0.00070 -0.00593 -0.00660 0.02538 D140 -0.00826 -0.00002 -0.00059 -0.00079 -0.00138 -0.00965 D141 2.07544 -0.00021 -0.00061 -0.00250 -0.00312 2.07232 D142 -2.09234 0.00028 -0.00039 0.00260 0.00221 -2.09014 D143 0.00793 0.00004 0.00071 0.00187 0.00258 0.01052 D144 -2.07431 0.00025 0.00083 0.00386 0.00469 -2.06961 D145 2.08961 -0.00015 0.00048 -0.00044 0.00004 2.08965 Item Value Threshold Converged? Maximum Force 0.008447 0.000450 NO RMS Force 0.001268 0.000300 NO Maximum Displacement 0.349502 0.001800 NO RMS Displacement 0.080154 0.001200 NO Predicted change in Energy=-2.217255D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022929 1.568513 0.578262 2 6 0 -0.004519 0.672328 1.771972 3 6 0 1.083592 0.182132 2.579548 4 6 0 2.476783 0.349510 2.554647 5 6 0 3.247655 -0.272064 3.532873 6 6 0 2.650993 -1.060939 4.535993 7 6 0 1.271943 -1.250985 4.581949 8 6 0 0.500583 -0.623762 3.599662 9 7 0 -0.869424 -0.647876 3.383059 10 6 0 -1.157191 0.158419 2.295421 11 6 0 -2.539847 0.475311 1.819168 12 7 0 -2.480610 0.940227 0.407801 13 6 0 -1.214602 1.214086 -0.324503 14 1 0 -0.950964 0.320446 -0.911760 15 6 0 -1.469558 2.355082 -1.340289 16 8 0 -0.684860 3.283647 -1.495202 17 7 0 -2.607231 2.214475 -2.075247 18 6 0 -2.920776 3.229014 -3.078489 19 1 0 -2.158861 3.242773 -3.866225 20 1 0 -3.893626 3.007864 -3.524224 21 1 0 -2.947360 4.221525 -2.616565 22 6 0 -3.513637 1.103729 -1.821290 23 6 0 -3.610672 0.723014 -0.341075 24 8 0 -4.648742 0.247204 0.106295 25 1 0 -4.523876 1.369328 -2.143429 26 1 0 -3.218102 0.206017 -2.388933 27 1 0 -3.152292 -0.434902 1.811504 28 6 0 -3.266663 1.472283 2.731525 29 6 0 -2.701595 2.740512 3.001201 30 6 0 -3.403254 3.576365 3.841610 31 6 0 -4.618887 3.201627 4.416715 32 6 0 -5.189828 1.971703 4.166223 33 6 0 -4.485856 1.108410 3.302651 34 1 0 -4.919248 0.143431 3.055107 35 1 0 -6.139887 1.687371 4.606774 36 8 0 -5.090843 4.219247 5.209359 37 6 0 -4.126708 5.276251 5.116149 38 8 0 -3.068435 4.843653 4.255462 39 1 0 -4.604536 6.168257 4.690486 40 1 0 -3.722670 5.488911 6.114289 41 1 0 -1.757850 3.048624 2.566054 42 1 0 -1.554436 -0.950895 4.065237 43 1 0 0.816548 -1.864664 5.355728 44 1 0 3.276453 -1.532276 5.290212 45 1 0 4.327393 -0.146719 3.525673 46 1 0 2.947331 0.958337 1.786046 47 1 0 -0.046835 2.638637 0.824796 48 1 0 0.887656 1.442651 -0.016983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492792 0.000000 3 C 2.674245 1.440992 0.000000 4 C 3.411837 2.621766 1.403431 0.000000 5 C 4.776419 3.816974 2.407965 1.391950 0.000000 6 C 5.452294 4.206634 2.798151 2.438328 1.408750 7 C 5.065153 3.636545 2.469597 2.850119 2.441780 8 C 3.769482 2.296830 1.424779 2.438172 2.770299 9 N 3.673665 2.255350 2.269100 3.588614 4.136910 10 C 2.494704 1.366291 2.258848 3.648216 4.595571 11 C 3.011613 2.543409 3.713953 5.071818 6.081985 12 N 2.542439 2.839676 4.242020 5.434487 6.636924 13 C 1.536453 2.480526 3.844494 4.760601 6.082741 14 H 2.153854 2.867402 4.043239 4.875067 6.142820 15 C 2.528292 3.829382 5.158043 5.896308 7.273356 16 O 2.771117 4.237484 5.417601 5.916623 7.306798 17 N 3.759919 4.894222 6.278511 7.124690 8.480187 18 C 4.952435 6.210327 7.571779 8.316094 9.696247 19 H 5.207573 6.560308 7.837666 8.431356 9.814843 20 H 5.821032 6.973490 8.367406 9.197914 10.562123 21 H 5.079142 6.365246 7.717827 8.435358 9.817645 22 C 4.261328 5.040987 6.430492 7.456729 8.733553 23 C 3.798940 4.179937 5.555061 6.751432 7.939415 24 O 4.833917 4.952173 6.243466 7.535119 8.623466 25 H 5.263630 6.020030 7.426954 8.492419 9.762749 26 H 4.568344 5.278038 6.571982 7.542632 8.780795 27 H 3.915030 3.337063 4.348946 5.731846 6.629401 28 C 3.894561 3.493172 4.540077 5.854834 6.791263 29 C 3.797297 3.614222 4.588108 5.721180 6.689684 30 C 5.109550 4.926279 5.765882 6.829619 7.690275 31 C 6.206739 5.889347 6.709008 7.870858 8.644663 32 C 6.303402 5.857324 6.713859 8.000351 8.753671 33 C 5.248971 4.755578 5.692066 7.043705 7.859129 34 H 5.669176 5.106929 6.021772 7.415808 8.191411 35 H 7.325313 6.834409 7.652061 8.958131 9.649798 36 O 7.359157 7.089918 7.831848 8.904567 9.618369 37 C 7.154072 7.026526 7.715673 8.627871 9.363322 38 O 5.789943 5.740666 6.463574 7.337543 8.160006 39 H 7.684995 7.738417 8.523177 9.410882 10.221287 40 H 7.726914 7.475281 7.984764 8.804414 9.404147 41 H 3.025227 3.058025 4.036180 5.021699 6.084143 42 H 4.566390 3.208763 3.232679 4.497073 4.878965 43 H 5.942693 4.466967 3.459460 3.937640 3.430665 44 H 6.534775 5.291793 3.885297 3.415246 2.162684 45 H 5.527618 4.744657 3.394929 2.147997 1.087013 46 H 3.263970 2.965707 2.169254 1.087581 2.157658 47 H 1.098415 2.182957 3.223575 3.821143 5.163287 48 H 1.095136 2.142366 2.892970 3.214587 4.594707 6 7 8 9 10 6 C 0.000000 7 C 1.392843 0.000000 8 C 2.385813 1.397602 0.000000 9 N 3.727361 2.527158 1.387235 0.000000 10 C 4.583586 3.621508 2.249682 1.384152 0.000000 11 C 6.056899 5.014260 3.690846 2.549043 1.496321 12 N 6.883312 6.025494 4.639133 3.737667 2.434291 13 C 6.613848 6.027665 4.660324 4.163180 2.825196 14 H 6.675352 6.131195 4.832334 4.403381 3.217886 15 C 7.948511 7.456034 6.095743 5.629203 4.259259 16 O 8.147310 7.830947 6.529224 6.268043 4.935480 17 N 9.060118 8.448411 7.065316 6.403603 5.043086 18 C 10.364779 9.814866 8.434885 7.809604 6.435658 19 H 10.594994 10.165428 8.818288 8.327780 6.962935 20 H 11.151425 10.513369 9.124008 8.379784 7.033895 21 H 10.507381 9.978451 8.602708 8.001523 6.621264 22 C 9.116112 8.333542 6.963111 6.094689 4.836709 23 C 8.134908 7.209214 5.851977 4.823168 3.645469 24 O 8.638264 7.571694 6.283132 5.081495 4.122025 25 H 10.099486 9.256795 7.886742 6.925763 5.701250 26 H 9.165482 8.418821 7.097917 6.289778 5.117889 27 H 6.441497 5.283485 4.071447 2.779681 2.136968 28 C 6.685206 5.607067 4.397637 3.265934 2.523153 29 C 6.742167 5.849770 4.682995 3.870896 3.090391 30 C 7.657719 6.760834 5.739299 4.947199 4.372397 31 C 8.428218 7.386131 6.442837 5.472256 5.073889 32 C 8.414994 7.232775 6.279985 5.112869 4.801049 33 C 7.560544 6.352605 5.287080 4.021142 3.605136 34 H 7.807182 6.527364 5.500882 4.139419 3.838024 35 H 9.210743 7.973065 7.102919 5.893100 5.701518 36 O 9.395201 8.414399 7.570330 6.696613 6.360423 37 C 9.296977 8.487380 7.649948 6.979168 6.554903 38 O 8.225251 7.489332 6.562057 5.979434 5.426420 39 H 10.243429 9.465196 8.566426 7.881630 7.330667 40 H 9.274435 8.527627 7.843723 7.297999 7.041278 41 H 6.340904 5.632949 4.433428 3.888562 2.964342 42 H 4.233126 2.888851 2.132341 1.013128 2.126178 43 H 2.164055 1.087529 2.173348 2.866095 4.165812 44 H 1.087293 2.144486 3.374731 4.648407 5.611098 45 H 2.160292 3.416270 3.857139 5.222874 5.629147 46 H 3.424544 3.937652 3.432028 4.438242 4.212651 47 H 5.893905 5.566375 4.317730 4.245295 3.089839 48 H 5.486977 5.343550 4.183301 4.360954 3.343331 11 12 13 14 15 11 C 0.000000 12 N 1.487149 0.000000 13 C 2.626288 1.487967 0.000000 14 H 3.163306 2.113099 1.101348 0.000000 15 C 3.828998 2.465737 1.548772 2.142971 0.000000 16 O 4.723640 3.512514 2.436031 3.031795 1.225553 17 N 4.265641 2.793790 2.450571 2.772051 1.361702 18 C 5.631609 4.193627 3.815154 4.127305 2.427165 19 H 6.334642 4.865443 4.189390 4.327571 2.764686 20 H 6.066166 4.661818 4.542358 4.765128 3.327432 21 H 5.820301 4.486820 4.159409 4.702167 2.701183 22 C 3.820485 2.462259 2.745562 2.829854 2.444485 23 C 2.423772 1.372966 2.445931 2.749871 2.871663 24 O 2.726427 2.296080 3.593574 3.836062 4.079580 25 H 4.520819 3.296640 3.779403 3.922100 3.308415 26 H 4.270908 2.984070 3.048292 2.708330 2.962355 27 H 1.097103 2.076660 3.322097 3.582257 4.533144 28 C 1.534473 2.510111 3.690112 4.467966 4.537465 29 C 2.560175 3.164741 3.949865 4.922671 4.529349 30 C 3.801615 4.426234 5.265649 6.261730 5.664166 31 C 4.301448 5.075190 6.165925 7.081491 6.616495 32 C 3.843209 4.746530 6.045084 6.817664 6.656505 33 C 2.527545 3.525543 4.885542 5.556763 5.675309 34 H 2.701710 3.686471 5.127619 5.613792 6.009265 35 H 4.711701 5.619600 6.985695 7.697248 7.591137 36 O 5.658447 6.373401 7.394584 8.355079 7.712762 37 C 6.036326 6.609031 7.387980 8.425025 7.568306 38 O 5.029646 5.512420 6.130786 7.186325 6.329440 39 H 6.702017 7.084120 7.822122 8.884292 7.793499 40 H 6.706961 7.402517 8.125429 9.152091 8.394530 41 H 2.791290 3.102545 3.466407 4.493241 3.977892 42 H 2.837240 4.220306 4.906368 5.172136 6.336908 43 H 5.408154 6.574241 6.772688 6.868785 8.238275 44 H 7.064553 7.943235 7.696564 7.730982 9.033256 45 H 7.103385 7.566472 6.883993 6.911592 7.971275 46 H 5.508497 5.600217 4.673490 4.783488 5.588718 47 H 3.447298 2.996956 2.171155 3.034318 2.606172 48 H 4.006866 3.431922 2.136889 2.332486 2.853090 16 17 18 19 20 16 O 0.000000 17 N 2.274882 0.000000 18 C 2.740274 1.460854 0.000000 19 H 2.792150 2.113300 1.096008 0.000000 20 H 3.806463 2.093756 1.092713 1.783692 0.000000 21 H 2.693692 2.106409 1.095061 1.772382 1.786683 22 C 3.586134 1.455962 2.539462 3.254641 2.582654 23 C 4.055765 2.497740 3.774841 4.569861 3.928491 24 O 5.243772 3.577297 4.692537 5.563620 4.622998 25 H 4.338532 2.095818 2.627298 3.474352 2.233520 26 H 4.085080 2.122609 3.114868 3.539247 3.097671 27 H 5.554289 4.735305 6.114728 6.837309 6.393137 28 C 5.273705 4.908233 6.079638 6.920417 6.471899 29 C 4.957807 5.104501 6.103220 6.907124 6.638793 30 C 5.996407 6.123527 6.945588 7.814763 7.403996 31 C 7.101693 6.867808 7.685207 8.640632 7.976343 32 C 7.353072 6.759045 7.695146 8.678860 7.867448 33 C 6.496046 5.802964 6.904012 7.833466 7.110899 34 H 6.963929 5.996264 7.150924 8.070347 7.248757 35 H 8.339036 7.576734 8.473641 9.489972 8.538297 36 O 8.077076 7.953170 8.624278 9.587296 8.898103 37 C 7.715357 7.962377 8.532147 9.417563 8.936216 38 O 6.417568 6.870455 7.511038 8.327781 8.035830 39 H 7.870677 8.086826 8.475327 9.367876 8.830342 40 H 8.485035 8.890142 9.500386 10.348976 9.954183 41 H 4.207177 4.791547 5.765917 6.447691 6.454044 42 H 7.043152 6.988096 8.388763 8.992234 8.873753 43 H 8.700263 9.142266 10.537986 10.953693 11.170533 44 H 9.215582 10.144252 11.450357 11.669793 12.235897 45 H 7.880310 9.221418 10.370462 10.401937 11.279964 46 H 5.419083 6.880451 7.953260 7.952358 8.899337 47 H 2.491085 3.891758 4.883003 5.179895 5.817912 48 H 2.836759 4.128727 5.202698 5.228610 6.132803 21 22 23 24 25 21 H 0.000000 22 C 3.267075 0.000000 23 C 4.225803 1.531469 0.000000 24 O 5.109197 2.395347 1.226428 0.000000 25 H 3.293066 1.093114 2.121354 2.517144 0.000000 26 H 4.031057 1.102473 2.148283 2.876559 1.765959 27 H 6.429004 3.961710 2.486860 2.369043 4.558287 28 C 6.021822 4.574380 3.181291 3.209796 5.035509 29 C 5.814902 5.157023 4.008432 4.288175 5.627439 30 C 6.506311 6.180174 5.067493 5.156271 6.476688 31 C 7.300768 6.673489 5.458625 5.225823 6.811889 32 C 7.489764 6.278002 4.936466 4.444061 6.373229 33 C 6.862621 5.215362 3.767123 3.314347 5.452459 34 H 7.258585 5.164994 3.685423 2.963011 5.355737 35 H 8.294021 6.968345 5.639869 4.954987 6.948229 36 O 8.114160 7.850099 6.724720 6.481808 7.906135 37 C 7.892919 8.118735 7.125978 7.117757 8.253682 38 O 6.901192 7.149276 6.196922 6.390641 7.425297 39 H 7.741381 8.321222 7.480310 7.488366 8.350965 40 H 8.856364 9.069009 8.024839 8.026774 9.262980 41 H 5.445197 5.110205 4.158463 4.717587 5.714032 42 H 8.563915 6.535377 5.142535 5.165597 7.262819 43 H 10.712896 8.892213 7.664849 7.866761 9.757878 44 H 11.591341 10.179750 9.177702 9.635780 11.159008 45 H 10.475241 9.572638 8.872489 9.613445 10.619891 46 H 8.048525 7.401224 6.898364 7.812016 8.451545 47 H 4.770906 4.623465 4.210677 5.235718 5.519547 48 H 5.402528 4.768833 4.567041 5.665333 5.814794 26 27 28 29 30 26 H 0.000000 27 H 4.249562 0.000000 28 C 5.274929 2.120583 0.000000 29 C 5.978627 3.420783 1.414366 0.000000 30 C 7.086126 4.502730 2.382878 1.377412 0.000000 31 C 7.566552 4.707692 2.767491 2.427409 1.396044 32 C 7.069329 3.935480 2.450784 2.853007 2.423255 33 C 5.900478 2.526603 1.394639 2.436845 2.748328 34 H 5.703980 2.236773 2.145132 3.415512 3.834301 35 H 7.724710 4.609046 3.437766 3.938124 3.412175 36 O 8.794726 6.079843 4.124694 3.573671 2.265390 37 C 9.102697 6.669890 4.571246 3.596377 2.244426 38 O 8.104199 5.817482 3.705107 2.476075 1.374553 39 H 9.358882 7.348418 5.261141 4.268993 2.980196 40 H 10.023390 7.343763 5.271085 4.276402 2.987462 41 H 5.896156 3.827371 2.188321 1.083947 2.147768 42 H 6.764802 2.810464 3.253045 4.009318 4.895327 43 H 8.974736 5.509758 5.890184 6.255300 7.050112 44 H 10.206379 7.391509 7.641114 7.696320 8.533179 45 H 9.593825 7.679005 7.805225 7.616945 8.586273 46 H 7.483916 6.256769 6.306488 6.046744 7.170031 47 H 5.128609 4.479296 3.919603 3.434365 4.609343 48 H 4.900271 4.815573 4.981319 4.865860 6.152510 31 32 33 34 35 31 C 0.000000 32 C 1.378925 0.000000 33 C 2.374951 1.409471 0.000000 34 H 3.361064 2.156471 1.086412 0.000000 35 H 2.154654 1.085145 2.184434 2.506268 0.000000 36 O 1.373527 2.479795 3.698492 4.613298 2.806064 37 C 2.243995 3.598976 4.559458 5.587652 4.146374 38 O 2.264101 3.571607 4.107185 5.192152 4.418071 39 H 2.979270 4.269483 5.248068 6.250762 4.737367 40 H 2.986073 4.279985 5.260851 6.274117 4.750500 41 H 3.410849 3.936849 3.427685 4.321314 5.021932 42 H 5.172798 4.665604 3.662718 3.679657 5.317901 43 H 7.489526 7.225593 6.416368 6.498050 7.846647 44 H 9.247120 9.231421 8.436650 8.658707 9.975002 45 H 9.593816 9.771158 8.904968 9.263153 10.681602 46 H 8.318679 8.538473 7.587811 8.009847 9.542826 47 H 5.841446 6.169304 5.309073 5.911070 7.234193 48 H 7.285169 7.396954 6.325054 6.696704 8.415781 36 37 38 39 40 36 O 0.000000 37 C 1.433703 0.000000 38 O 2.321624 1.431036 0.000000 39 H 2.074696 1.097808 2.074470 0.000000 40 H 2.074330 1.097613 2.073553 1.807322 0.000000 41 H 4.412058 4.132408 2.791748 4.727466 4.733444 42 H 6.367539 6.818970 5.992092 7.770223 7.097250 43 H 8.481312 8.688259 7.829764 9.713831 8.674963 44 H 10.153728 10.059480 9.054324 11.034847 9.948060 45 H 10.516635 10.169073 8.951797 11.000684 10.161928 46 H 9.325494 8.931741 7.575165 9.623395 9.151432 47 H 6.867658 6.482136 5.075592 6.940779 7.043761 48 H 8.412287 8.135685 6.743237 8.640358 8.672936 41 42 43 44 45 41 H 0.000000 42 H 4.276106 0.000000 43 H 6.208881 2.849895 0.000000 44 H 7.331431 5.017574 2.483124 0.000000 45 H 6.939832 5.961018 4.315840 2.477467 0.000000 46 H 5.207345 5.394977 5.025157 4.311688 2.480327 47 H 2.475407 5.065378 6.446278 6.955623 5.846949 48 H 4.031120 5.325166 6.309470 6.536273 5.187321 46 47 48 46 H 0.000000 47 H 3.565451 0.000000 48 H 2.779880 1.735582 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.201845 1.631764 1.019355 2 6 0 1.948601 0.619119 0.216029 3 6 0 3.294122 0.115925 0.329287 4 6 0 4.368083 0.372966 1.195402 5 6 0 5.554986 -0.334019 1.025230 6 6 0 5.689303 -1.293274 0.002310 7 6 0 4.643443 -1.564522 -0.876674 8 6 0 3.452358 -0.854582 -0.701768 9 7 0 2.268621 -0.895734 -1.423913 10 6 0 1.367110 -0.021893 -0.841196 11 6 0 -0.058620 0.132543 -1.268302 12 7 0 -0.579393 1.438821 -0.784518 13 6 0 0.165285 2.341376 0.134664 14 1 0 0.686490 3.101067 -0.468813 15 6 0 -0.857305 3.098788 1.017462 16 8 0 -0.699556 3.248436 2.223573 17 7 0 -1.914276 3.621953 0.336769 18 6 0 -2.920116 4.376266 1.080674 19 1 0 -2.480720 5.279821 1.518569 20 1 0 -3.729957 4.662357 0.405151 21 1 0 -3.322616 3.766628 1.896452 22 6 0 -2.059526 3.382373 -1.091981 23 6 0 -1.595422 1.988997 -1.526156 24 8 0 -2.118453 1.437077 -2.488418 25 1 0 -3.111884 3.464779 -1.375973 26 1 0 -1.504956 4.129623 -1.683180 27 1 0 -0.120844 0.169719 -2.363008 28 6 0 -0.939299 -1.044946 -0.829517 29 6 0 -1.030829 -1.401564 0.536088 30 6 0 -1.828041 -2.479155 0.853127 31 6 0 -2.518571 -3.203959 -0.119893 32 6 0 -2.446295 -2.873087 -1.456580 33 6 0 -1.639141 -1.768270 -1.794941 34 1 0 -1.582569 -1.456494 -2.834117 35 1 0 -2.992344 -3.432251 -2.209380 36 8 0 -3.225588 -4.221178 0.473378 37 6 0 -2.966818 -4.118250 1.879773 38 8 0 -2.076560 -3.018298 2.092868 39 1 0 -3.909971 -3.935273 2.410964 40 1 0 -2.494487 -5.044573 2.231319 41 1 0 -0.500526 -0.852572 1.305716 42 1 0 2.011255 -1.636929 -2.064866 43 1 0 4.753660 -2.302746 -1.667621 44 1 0 6.626468 -1.833821 -0.106018 45 1 0 6.392398 -0.145851 1.692263 46 1 0 4.274164 1.109756 1.989853 47 1 0 0.711259 1.219243 1.911357 48 1 0 1.880847 2.398374 1.407413 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1721214 0.1469109 0.0989883 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2732.2709189310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 473 RedAO= T EigKep= 3.53D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/385260/Gau-25353.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999800 0.001471 -0.005462 0.019191 Ang= 2.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -1314.93712981 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001657896 -0.001665379 -0.002581942 2 6 0.001335318 -0.000789291 0.001549994 3 6 -0.001604809 0.000528446 0.000564591 4 6 0.001510322 -0.001059827 0.000884750 5 6 -0.000503111 0.000603184 -0.000997713 6 6 -0.000677760 -0.000286549 0.000411133 7 6 0.000474032 0.000263488 -0.000200140 8 6 0.000142771 -0.000428393 -0.000335351 9 7 -0.002080953 0.000154867 0.003180708 10 6 -0.000034125 0.004179634 -0.000635212 11 6 -0.002552360 -0.002849383 0.001140610 12 7 -0.000628114 -0.000523062 -0.003300500 13 6 -0.003266430 0.006537787 -0.002722806 14 1 0.000963951 -0.001345453 0.001654332 15 6 0.002001506 -0.002373583 -0.001257999 16 8 -0.000448340 0.000070471 -0.000327140 17 7 -0.000926041 0.001382553 0.002271428 18 6 0.001297277 0.000432057 -0.000129166 19 1 -0.000521913 0.000211517 0.000244076 20 1 0.000699299 -0.000095461 0.000632683 21 1 0.000073062 -0.000164532 -0.000641209 22 6 0.000799203 -0.000801615 0.000926393 23 6 -0.001520129 0.001096282 0.003256289 24 8 0.002232267 -0.000221989 -0.000336839 25 1 0.001307884 -0.000241927 0.000964308 26 1 -0.000413695 -0.000709308 -0.000221942 27 1 0.000709349 -0.000239500 -0.000211990 28 6 0.001345403 0.000198865 -0.001404681 29 6 -0.000494662 -0.000674562 -0.000080871 30 6 -0.001055743 -0.000592933 0.000377899 31 6 0.000566625 0.000326587 -0.000427503 32 6 0.000203783 -0.000651482 -0.000117337 33 6 -0.001157486 0.000330458 0.001051948 34 1 0.000162612 0.000665084 -0.000116419 35 1 0.000358050 0.000151025 -0.000177960 36 8 0.000185475 -0.000190273 -0.000152342 37 6 -0.000346758 0.000238549 0.000428299 38 8 0.000369615 0.000002788 -0.000320101 39 1 0.000374402 -0.000493427 0.000323716 40 1 -0.000266609 0.000050924 -0.000657631 41 1 0.000488677 -0.000151122 0.000329419 42 1 0.002067733 -0.000000391 -0.002784590 43 1 -0.000043453 0.000291494 -0.000378795 44 1 -0.000136255 0.000265184 -0.000466696 45 1 -0.000324810 -0.000078086 0.000060809 46 1 -0.000200781 -0.000127329 0.000349988 47 1 -0.001787979 -0.001527642 0.001575583 48 1 -0.000334197 0.000301256 -0.001194079 ------------------------------------------------------------------- Cartesian Forces: Max 0.006537787 RMS 0.001282851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004405612 RMS 0.000668270 Search for a local minimum. Step number 10 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -1.99D-03 DEPred=-2.22D-03 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 4.91D-01 DXNew= 5.0454D+00 1.4733D+00 Trust test= 8.99D-01 RLast= 4.91D-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 --- 0.00118 0.00509 0.00762 0.00871 0.00986 Eigenvalues --- 0.01013 0.01242 0.01278 0.01449 0.01711 Eigenvalues --- 0.01808 0.01885 0.02215 0.02541 0.02617 Eigenvalues --- 0.02728 0.02801 0.02810 0.02813 0.02815 Eigenvalues --- 0.02818 0.02820 0.02841 0.02861 0.02864 Eigenvalues --- 0.02867 0.02868 0.02869 0.02896 0.03058 Eigenvalues --- 0.03127 0.03433 0.03493 0.03913 0.04023 Eigenvalues --- 0.04783 0.05288 0.05705 0.05941 0.06165 Eigenvalues --- 0.06676 0.06721 0.07151 0.07440 0.07537 Eigenvalues --- 0.07600 0.09377 0.09953 0.10091 0.10243 Eigenvalues --- 0.11579 0.11804 0.12075 0.14979 0.15690 Eigenvalues --- 0.15961 0.15986 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16021 0.16183 Eigenvalues --- 0.18234 0.19816 0.20891 0.21986 0.22246 Eigenvalues --- 0.22432 0.22492 0.22605 0.23404 0.23589 Eigenvalues --- 0.23798 0.23993 0.24364 0.24614 0.24720 Eigenvalues --- 0.24920 0.25000 0.25018 0.25078 0.25502 Eigenvalues --- 0.27963 0.28458 0.29211 0.30452 0.30671 Eigenvalues --- 0.31189 0.31695 0.31730 0.31768 0.31869 Eigenvalues --- 0.31973 0.32101 0.32137 0.32160 0.32168 Eigenvalues --- 0.32241 0.32696 0.33024 0.33250 0.33282 Eigenvalues --- 0.33333 0.33355 0.33380 0.33503 0.33713 Eigenvalues --- 0.35585 0.37068 0.37838 0.38050 0.39653 Eigenvalues --- 0.42173 0.43948 0.45417 0.48563 0.49467 Eigenvalues --- 0.50033 0.50254 0.51033 0.51104 0.52781 Eigenvalues --- 0.53268 0.54361 0.55776 0.55872 0.56713 Eigenvalues --- 0.56852 0.57031 0.57238 0.59407 0.63158 Eigenvalues --- 0.74038 0.99667 1.00565 RFO step: Lambda=-1.14898807D-03 EMin= 1.18240487D-03 Quartic linear search produced a step of 0.08816. Iteration 1 RMS(Cart)= 0.05708733 RMS(Int)= 0.00091648 Iteration 2 RMS(Cart)= 0.00144351 RMS(Int)= 0.00009271 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00009271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82097 0.00120 0.00050 0.00074 0.00130 2.82227 R2 2.90347 -0.00070 -0.00129 -0.00067 -0.00206 2.90142 R3 2.07570 -0.00109 0.00047 -0.00171 -0.00125 2.07446 R4 2.06951 0.00034 0.00026 0.00119 0.00145 2.07096 R5 2.72308 -0.00034 -0.00028 -0.00102 -0.00132 2.72176 R6 2.58192 -0.00022 0.00111 0.00149 0.00271 2.58463 R7 2.65210 0.00050 0.00014 0.00124 0.00139 2.65349 R8 2.69244 -0.00045 0.00053 0.00014 0.00070 2.69314 R9 2.63040 -0.00149 -0.00020 -0.00230 -0.00250 2.62791 R10 2.05523 -0.00040 0.00039 -0.00051 -0.00011 2.05512 R11 2.66215 -0.00022 0.00008 -0.00013 -0.00005 2.66210 R12 2.05416 -0.00033 0.00039 -0.00032 0.00007 2.05423 R13 2.63209 -0.00089 -0.00023 -0.00142 -0.00165 2.63044 R14 2.05469 -0.00052 0.00046 -0.00071 -0.00026 2.05443 R15 2.64109 -0.00077 0.00008 -0.00087 -0.00080 2.64029 R16 2.05513 -0.00042 0.00036 -0.00060 -0.00024 2.05489 R17 2.62149 -0.00075 -0.00043 -0.00203 -0.00243 2.61906 R18 2.61567 -0.00025 -0.00084 -0.00207 -0.00291 2.61276 R19 1.91453 -0.00328 0.00140 -0.00451 -0.00311 1.91143 R20 2.82764 -0.00127 -0.00031 -0.00323 -0.00345 2.82419 R21 2.81030 -0.00039 0.00261 0.00071 0.00327 2.81357 R22 2.07322 -0.00020 0.00042 0.00016 0.00058 2.07381 R23 2.89973 -0.00142 -0.00020 -0.00462 -0.00482 2.89492 R24 2.81185 -0.00008 0.00011 0.00003 -0.00012 2.81173 R25 2.59453 -0.00441 0.00177 -0.00668 -0.00491 2.58962 R26 2.08125 0.00044 0.00035 0.00144 0.00178 2.08303 R27 2.92676 -0.00250 -0.00059 -0.00626 -0.00700 2.91976 R28 2.31596 -0.00020 -0.00014 -0.00023 -0.00037 2.31559 R29 2.57324 -0.00196 0.00113 -0.00287 -0.00176 2.57149 R30 2.76061 -0.00014 0.00003 -0.00021 -0.00018 2.76043 R31 2.75137 0.00115 -0.00012 0.00170 0.00171 2.75308 R32 2.07116 -0.00054 0.00057 -0.00066 -0.00009 2.07106 R33 2.06493 -0.00086 0.00040 -0.00153 -0.00113 2.06380 R34 2.06937 -0.00042 0.00055 -0.00046 0.00009 2.06946 R35 2.89406 -0.00119 -0.00028 -0.00553 -0.00566 2.88840 R36 2.06569 -0.00155 0.00074 -0.00277 -0.00203 2.06366 R37 2.08337 0.00058 0.00014 0.00138 0.00152 2.08489 R38 2.31761 -0.00192 -0.00026 -0.00170 -0.00196 2.31566 R39 2.67276 -0.00113 -0.00039 -0.00241 -0.00280 2.66997 R40 2.63549 0.00057 0.00025 0.00179 0.00203 2.63752 R41 2.60293 -0.00033 0.00018 0.00003 0.00021 2.60314 R42 2.04836 0.00025 0.00010 0.00100 0.00110 2.04946 R43 2.63814 -0.00082 -0.00050 -0.00201 -0.00250 2.63564 R44 2.59753 -0.00008 -0.00006 -0.00008 -0.00013 2.59739 R45 2.60579 -0.00031 0.00008 0.00007 0.00015 2.60594 R46 2.59559 -0.00032 -0.00004 -0.00049 -0.00053 2.59506 R47 2.66351 -0.00102 -0.00031 -0.00205 -0.00237 2.66115 R48 2.05063 -0.00043 0.00041 -0.00054 -0.00013 2.05050 R49 2.05302 -0.00063 0.00037 -0.00117 -0.00080 2.05223 R50 2.70931 -0.00019 0.00002 -0.00021 -0.00019 2.70912 R51 2.70427 0.00009 0.00022 0.00065 0.00087 2.70513 R52 2.07456 -0.00069 0.00057 -0.00107 -0.00050 2.07406 R53 2.07419 -0.00068 0.00056 -0.00107 -0.00051 2.07368 A1 1.91870 0.00091 -0.00054 -0.00277 -0.00387 1.91483 A2 1.98851 -0.00126 0.00187 -0.01733 -0.01539 1.97312 A3 1.93412 0.00077 -0.00024 0.01484 0.01474 1.94886 A4 1.91743 -0.00059 0.00196 -0.00431 -0.00238 1.91505 A5 1.87446 -0.00068 -0.00240 0.00160 -0.00064 1.87383 A6 1.82560 0.00085 -0.00082 0.00953 0.00872 1.83433 A7 2.29386 0.00151 0.00237 0.00604 0.00852 2.30238 A8 2.11971 -0.00120 -0.00204 -0.00551 -0.00774 2.11198 A9 1.86961 -0.00030 -0.00030 -0.00054 -0.00082 1.86879 A10 2.34492 0.00038 0.00027 0.00178 0.00204 2.34696 A11 1.85948 0.00011 0.00022 -0.00001 0.00018 1.85966 A12 2.07873 -0.00048 -0.00049 -0.00168 -0.00217 2.07656 A13 2.07606 0.00019 0.00011 0.00085 0.00096 2.07702 A14 2.10459 -0.00011 -0.00008 -0.00054 -0.00062 2.10397 A15 2.10253 -0.00007 -0.00003 -0.00031 -0.00035 2.10218 A16 2.11288 0.00005 0.00024 0.00019 0.00043 2.11331 A17 2.08743 0.00004 -0.00022 0.00004 -0.00018 2.08725 A18 2.08288 -0.00009 -0.00002 -0.00023 -0.00025 2.08263 A19 2.11677 -0.00002 -0.00008 -0.00028 -0.00036 2.11640 A20 2.08638 -0.00020 0.00017 -0.00072 -0.00055 2.08584 A21 2.08004 0.00022 -0.00009 0.00100 0.00091 2.08094 A22 2.05108 0.00012 -0.00010 0.00035 0.00025 2.05133 A23 2.11188 0.00018 -0.00009 0.00091 0.00081 2.11270 A24 2.12023 -0.00030 0.00019 -0.00125 -0.00107 2.11916 A25 2.13084 0.00014 0.00031 0.00057 0.00087 2.13171 A26 1.87774 0.00015 -0.00040 -0.00003 -0.00040 1.87734 A27 2.27444 -0.00029 0.00007 -0.00060 -0.00055 2.27389 A28 1.89429 -0.00014 0.00067 0.00084 0.00151 1.89580 A29 2.17463 0.00026 -0.00078 0.00071 -0.00009 2.17454 A30 2.16851 0.00003 -0.00006 0.00097 0.00090 2.16941 A31 1.92277 0.00018 -0.00021 -0.00032 -0.00058 1.92220 A32 2.18703 0.00132 -0.00026 0.00722 0.00676 2.19379 A33 2.17193 -0.00147 0.00065 -0.00600 -0.00533 2.16660 A34 1.90865 -0.00039 0.00022 -0.00051 -0.00058 1.90807 A35 1.92022 0.00041 -0.00154 0.00210 0.00062 1.92084 A36 1.96712 -0.00051 -0.00015 -0.00664 -0.00671 1.96041 A37 1.84936 0.00024 -0.00048 0.00171 0.00131 1.85067 A38 1.96062 -0.00002 0.00168 -0.00353 -0.00181 1.95882 A39 1.85332 0.00036 0.00020 0.00776 0.00791 1.86122 A40 2.16337 0.00084 -0.00142 -0.00064 -0.00251 2.16087 A41 2.02128 -0.00218 0.00033 -0.01511 -0.01432 2.00696 A42 2.04990 0.00134 0.00127 0.00873 0.00975 2.05965 A43 1.99675 -0.00045 -0.00198 -0.00660 -0.00895 1.98780 A44 1.89105 -0.00069 -0.00123 -0.01178 -0.01311 1.87794 A45 1.92101 0.00018 -0.00050 0.00172 0.00172 1.92273 A46 1.89310 -0.00037 0.00200 -0.00865 -0.00678 1.88632 A47 1.89475 0.00095 0.00098 0.01534 0.01607 1.91082 A48 1.86237 0.00043 0.00101 0.01094 0.01191 1.87428 A49 2.13611 0.00115 -0.00196 -0.00009 -0.00183 2.13428 A50 1.99924 -0.00111 0.00202 0.00299 0.00457 2.00381 A51 2.14713 -0.00002 -0.00008 -0.00304 -0.00290 2.14423 A52 2.06948 -0.00125 0.00002 -0.00478 -0.00478 2.06470 A53 2.09990 -0.00005 0.00027 0.00256 0.00255 2.10245 A54 2.11295 0.00131 -0.00028 0.00324 0.00294 2.11590 A55 1.93168 0.00043 -0.00005 0.00268 0.00263 1.93431 A56 1.90781 -0.00079 0.00051 -0.00340 -0.00288 1.90493 A57 1.92300 0.00077 -0.00060 0.00291 0.00231 1.92532 A58 1.90527 0.00006 0.00003 -0.00047 -0.00043 1.90484 A59 1.88460 -0.00044 0.00010 -0.00140 -0.00131 1.88329 A60 1.91122 -0.00002 0.00000 -0.00033 -0.00033 1.91089 A61 1.97979 0.00076 -0.00022 0.00602 0.00584 1.98563 A62 1.91621 0.00004 0.00086 -0.00156 -0.00072 1.91549 A63 1.94390 0.00009 -0.00107 0.00275 0.00164 1.94555 A64 1.86156 -0.00077 0.00185 -0.00202 -0.00016 1.86140 A65 1.88832 -0.00024 -0.00116 -0.00435 -0.00558 1.88273 A66 1.86905 0.00005 -0.00011 -0.00144 -0.00154 1.86752 A67 2.02162 -0.00151 0.00111 -0.00156 -0.00075 2.02087 A68 2.16408 0.00000 -0.00025 -0.00151 -0.00181 2.16227 A69 2.09745 0.00151 -0.00077 0.00292 0.00210 2.09955 A70 2.10217 -0.00055 0.00193 -0.00001 0.00190 2.10407 A71 2.08064 0.00071 -0.00145 0.00075 -0.00072 2.07992 A72 2.10033 -0.00016 -0.00049 -0.00081 -0.00131 2.09902 A73 2.04536 -0.00007 0.00034 0.00011 0.00046 2.04581 A74 2.12490 0.00003 0.00035 0.00047 0.00080 2.12570 A75 2.11293 0.00005 -0.00069 -0.00057 -0.00126 2.11166 A76 2.13179 0.00024 0.00000 0.00059 0.00059 2.13238 A77 2.23838 -0.00046 -0.00012 -0.00143 -0.00155 2.23684 A78 1.91299 0.00022 0.00012 0.00083 0.00095 1.91394 A79 2.12366 0.00001 -0.00015 -0.00013 -0.00029 2.12338 A80 1.91565 0.00012 0.00014 0.00030 0.00044 1.91609 A81 2.24386 -0.00013 0.00001 -0.00016 -0.00015 2.24372 A82 2.03847 -0.00014 0.00006 -0.00038 -0.00031 2.03816 A83 2.12053 0.00004 -0.00015 -0.00015 -0.00030 2.12024 A84 2.12414 0.00010 0.00008 0.00051 0.00060 2.12474 A85 2.12672 0.00013 0.00024 0.00063 0.00087 2.12759 A86 2.07964 -0.00013 -0.00023 -0.00088 -0.00111 2.07853 A87 2.07647 0.00000 0.00000 0.00020 0.00020 2.07666 A88 1.85212 -0.00004 -0.00008 -0.00028 -0.00036 1.85177 A89 1.88972 -0.00003 -0.00006 0.00014 0.00007 1.88979 A90 1.90874 0.00008 -0.00010 0.00022 0.00012 1.90886 A91 1.90844 0.00010 -0.00006 0.00067 0.00062 1.90905 A92 1.91166 -0.00002 -0.00005 -0.00038 -0.00042 1.91124 A93 1.91058 0.00002 -0.00020 -0.00010 -0.00030 1.91028 A94 1.93413 -0.00014 0.00046 -0.00054 -0.00007 1.93406 A95 1.85423 -0.00027 -0.00011 -0.00101 -0.00112 1.85311 D1 2.61932 0.00049 -0.00644 -0.00881 -0.01523 2.60409 D2 -0.52524 0.00070 -0.00962 -0.01337 -0.02292 -0.54817 D3 -1.50310 -0.00051 -0.00296 -0.02935 -0.03230 -1.53540 D4 1.63552 -0.00030 -0.00615 -0.03391 -0.03999 1.59553 D5 0.54995 0.00028 -0.00294 -0.01824 -0.02116 0.52879 D6 -2.59462 0.00049 -0.00612 -0.02280 -0.02885 -2.62347 D7 0.73615 -0.00123 0.01048 0.02657 0.03711 0.77326 D8 -1.37795 0.00006 0.01015 0.05063 0.06077 -1.31718 D9 2.87485 -0.00016 0.00992 0.04330 0.05307 2.92792 D10 -1.46547 0.00016 0.00713 0.05380 0.06105 -1.40442 D11 2.70362 0.00145 0.00680 0.07786 0.08471 2.78833 D12 0.67324 0.00123 0.00657 0.07053 0.07701 0.75025 D13 2.84190 -0.00018 0.00834 0.04391 0.05233 2.89423 D14 0.72780 0.00110 0.00802 0.06797 0.07599 0.80379 D15 -1.30258 0.00088 0.00779 0.06064 0.06829 -1.23429 D16 -0.00137 0.00008 -0.00297 -0.00750 -0.01051 -0.01188 D17 3.12726 0.00037 -0.00228 0.00098 -0.00133 3.12593 D18 -3.14031 -0.00011 -0.00017 -0.00342 -0.00361 3.13927 D19 -0.01168 0.00019 0.00053 0.00506 0.00558 -0.00610 D20 3.13057 -0.00036 0.00168 -0.00238 -0.00084 3.12974 D21 -0.06698 0.00011 0.00440 0.01470 0.01908 -0.04790 D22 -0.01335 -0.00020 -0.00087 -0.00595 -0.00681 -0.02016 D23 3.07228 0.00027 0.00184 0.01114 0.01311 3.08539 D24 3.12157 0.00024 0.00089 0.00745 0.00835 3.12992 D25 -0.01570 0.00027 0.00073 0.00811 0.00884 -0.00686 D26 -0.00580 -0.00009 0.00012 -0.00186 -0.00173 -0.00753 D27 3.14011 -0.00005 -0.00004 -0.00121 -0.00124 3.13887 D28 -3.12689 -0.00018 -0.00082 -0.00565 -0.00647 -3.13336 D29 0.03206 -0.00010 0.00000 -0.00235 -0.00236 0.02970 D30 0.00410 0.00007 -0.00024 0.00131 0.00106 0.00516 D31 -3.12014 0.00014 0.00058 0.00461 0.00517 -3.11498 D32 0.00179 0.00005 -0.00002 0.00109 0.00107 0.00286 D33 -3.13788 0.00003 -0.00009 0.00059 0.00050 -3.13738 D34 3.13908 0.00002 0.00013 0.00044 0.00057 3.13965 D35 -0.00060 -0.00001 0.00007 -0.00006 0.00001 -0.00059 D36 0.00427 0.00001 0.00004 0.00033 0.00037 0.00464 D37 -3.13775 -0.00004 -0.00011 -0.00108 -0.00120 -3.13894 D38 -3.13923 0.00004 0.00010 0.00083 0.00093 -3.13830 D39 0.00194 -0.00002 -0.00005 -0.00059 -0.00063 0.00130 D40 -0.00593 -0.00004 -0.00015 -0.00090 -0.00105 -0.00698 D41 3.13663 -0.00005 -0.00022 -0.00138 -0.00160 3.13504 D42 3.13609 0.00002 0.00000 0.00051 0.00051 3.13660 D43 -0.00453 0.00001 -0.00007 0.00002 -0.00004 -0.00457 D44 0.00177 0.00000 0.00025 0.00008 0.00034 0.00211 D45 3.12168 -0.00009 -0.00078 -0.00404 -0.00480 3.11688 D46 -3.14079 0.00001 0.00032 0.00056 0.00089 -3.13991 D47 -0.02089 -0.00008 -0.00071 -0.00355 -0.00425 -0.02514 D48 -0.04063 -0.00001 -0.00054 -0.00122 -0.00176 -0.04238 D49 -2.87216 -0.00052 0.00002 -0.00969 -0.00966 -2.88182 D50 3.12024 0.00007 0.00037 0.00243 0.00279 3.12303 D51 0.28871 -0.00045 0.00093 -0.00603 -0.00511 0.28360 D52 0.03412 0.00013 0.00091 0.00457 0.00547 0.03959 D53 -3.05210 -0.00044 -0.00173 -0.01285 -0.01454 -3.06663 D54 2.86699 0.00070 0.00020 0.01295 0.01312 2.88012 D55 -0.21923 0.00012 -0.00244 -0.00447 -0.00688 -0.22611 D56 0.40920 -0.00101 0.00007 -0.02754 -0.02753 0.38167 D57 2.43360 -0.00071 -0.00127 -0.02458 -0.02593 2.40767 D58 -1.78483 -0.00031 -0.00217 -0.01765 -0.01987 -1.80469 D59 -2.79610 -0.00040 0.00312 -0.00783 -0.00472 -2.80081 D60 -0.77170 -0.00011 0.00178 -0.00486 -0.00312 -0.77481 D61 1.29306 0.00030 0.00088 0.00206 0.00295 1.29601 D62 -0.13298 0.00069 0.00130 0.04382 0.04504 -0.08794 D63 2.66923 0.00091 0.00220 0.02158 0.02385 2.69308 D64 -2.20203 0.00027 0.00328 0.04066 0.04387 -2.15815 D65 0.60018 0.00049 0.00417 0.01842 0.02268 0.62286 D66 2.06479 -0.00029 0.00247 0.03218 0.03456 2.09935 D67 -1.41619 -0.00007 0.00336 0.00994 0.01337 -1.40282 D68 0.99120 -0.00091 -0.00314 -0.05792 -0.06115 0.93005 D69 -2.13977 -0.00075 -0.00162 -0.05006 -0.05177 -2.19153 D70 -1.17445 0.00003 -0.00461 -0.04929 -0.05381 -1.22826 D71 1.97776 0.00019 -0.00309 -0.04144 -0.04442 1.93334 D72 3.09476 -0.00046 -0.00500 -0.05412 -0.05914 3.03562 D73 -0.03621 -0.00030 -0.00348 -0.04626 -0.04975 -0.08596 D74 -0.43391 0.00060 -0.00664 -0.04524 -0.05181 -0.48572 D75 1.67905 -0.00086 -0.00805 -0.07106 -0.07907 1.59998 D76 -2.58682 -0.00005 -0.00535 -0.05459 -0.06002 -2.64684 D77 3.05217 0.00101 -0.00737 -0.01839 -0.02567 3.02651 D78 -1.11805 -0.00046 -0.00878 -0.04421 -0.05293 -1.17098 D79 0.89927 0.00036 -0.00608 -0.02774 -0.03388 0.86539 D80 -3.06334 0.00030 0.00299 0.02848 0.03155 -3.03180 D81 0.06905 -0.00024 -0.00229 0.00908 0.00687 0.07591 D82 -0.23819 0.00046 0.00328 0.00623 0.00952 -0.22867 D83 2.89420 -0.00008 -0.00200 -0.01317 -0.01516 2.87904 D84 0.17605 0.00008 0.00725 0.04343 0.05080 0.22685 D85 -3.00467 0.00065 0.00677 0.03937 0.04633 -2.95834 D86 2.37380 0.00029 0.00509 0.04692 0.05191 2.42571 D87 -0.80693 0.00086 0.00461 0.04286 0.04745 -0.75948 D88 -1.87224 0.00057 0.00840 0.05032 0.05872 -1.81352 D89 1.23022 0.00113 0.00792 0.04626 0.05426 1.28448 D90 -3.12200 0.00006 -0.00100 -0.00321 -0.00431 -3.12631 D91 0.06343 -0.00028 -0.00140 -0.02943 -0.03088 0.03256 D92 -0.01982 0.00066 -0.00153 -0.00722 -0.00877 -0.02860 D93 -3.11757 0.00032 -0.00193 -0.03344 -0.03534 3.13027 D94 1.11312 0.00006 0.00024 -0.00275 -0.00249 1.11064 D95 -3.07101 -0.00011 0.00057 -0.00383 -0.00323 -3.07424 D96 -0.97001 -0.00016 0.00053 -0.00457 -0.00402 -0.97403 D97 -2.07265 0.00036 0.00066 0.02365 0.02428 -2.04837 D98 0.02640 0.00020 0.00099 0.02257 0.02354 0.04994 D99 2.12740 0.00015 0.00095 0.02183 0.02275 2.15015 D100 0.62183 0.00049 -0.00112 0.00505 0.00389 0.62572 D101 2.70245 0.00003 0.00166 0.00534 0.00702 2.70947 D102 -1.51358 0.00018 0.00142 0.00425 0.00567 -1.50790 D103 -2.47482 0.00021 -0.00154 -0.02163 -0.02327 -2.49809 D104 -0.39419 -0.00025 0.00124 -0.02134 -0.02014 -0.41433 D105 1.67297 -0.00010 0.00100 -0.02243 -0.02149 1.65148 D106 -0.53313 -0.00011 0.00009 0.00955 0.00966 -0.52347 D107 2.61729 0.00041 0.00516 0.02819 0.03341 2.65070 D108 -2.64480 -0.00010 -0.00209 0.00922 0.00709 -2.63771 D109 0.50562 0.00042 0.00298 0.02785 0.03084 0.53646 D110 1.63281 0.00034 -0.00235 0.01400 0.01163 1.64443 D111 -1.49996 0.00087 0.00272 0.03263 0.03537 -1.46459 D112 -3.12845 0.00006 0.00078 0.00477 0.00557 -3.12287 D113 0.01579 -0.00016 0.00009 -0.00161 -0.00151 0.01428 D114 0.00240 -0.00009 -0.00075 -0.00317 -0.00391 -0.00151 D115 -3.13655 -0.00031 -0.00144 -0.00955 -0.01100 3.13564 D116 3.12299 -0.00011 -0.00067 -0.00574 -0.00639 3.11660 D117 -0.04752 -0.00022 -0.00026 -0.00773 -0.00798 -0.05550 D118 -0.00799 0.00005 0.00086 0.00210 0.00295 -0.00504 D119 3.10468 -0.00006 0.00126 0.00011 0.00136 3.10604 D120 0.00518 0.00006 0.00012 0.00157 0.00169 0.00688 D121 3.13972 0.00002 0.00000 -0.00014 -0.00013 3.13958 D122 -3.13903 0.00027 0.00081 0.00791 0.00872 -3.13031 D123 -0.00450 0.00023 0.00069 0.00620 0.00689 0.00239 D124 -0.00755 0.00002 0.00044 0.00123 0.00167 -0.00589 D125 3.13717 -0.00003 0.00008 -0.00098 -0.00090 3.13626 D126 3.13993 0.00006 0.00054 0.00266 0.00320 -3.14005 D127 0.00146 0.00001 0.00018 0.00045 0.00063 0.00209 D128 3.14053 0.00003 -0.00014 0.00042 0.00028 3.14081 D129 -0.00741 -0.00001 -0.00025 -0.00111 -0.00136 -0.00877 D130 0.00193 -0.00007 -0.00035 -0.00233 -0.00268 -0.00075 D131 -3.13049 0.00000 -0.00046 -0.00084 -0.00129 -3.13178 D132 3.13976 -0.00001 0.00009 0.00033 0.00042 3.14017 D133 0.00734 0.00007 -0.00002 0.00183 0.00180 0.00914 D134 0.00513 0.00000 -0.00003 0.00042 0.00039 0.00552 D135 -3.13306 -0.00006 -0.00042 -0.00199 -0.00241 -3.13547 D136 0.00570 0.00003 -0.00029 0.00068 0.00039 0.00609 D137 -3.10702 0.00015 -0.00069 0.00269 0.00200 -3.10502 D138 3.13810 -0.00004 -0.00018 -0.00082 -0.00101 3.13710 D139 0.02538 0.00007 -0.00058 0.00118 0.00060 0.02599 D140 -0.00965 0.00000 -0.00012 -0.00110 -0.00122 -0.01087 D141 2.07232 -0.00001 -0.00027 -0.00135 -0.00162 2.07070 D142 -2.09014 -0.00006 0.00019 -0.00145 -0.00125 -2.09139 D143 0.01052 0.00001 0.00023 0.00136 0.00159 0.01210 D144 -2.06961 -0.00005 0.00041 0.00124 0.00165 -2.06796 D145 2.08965 0.00012 0.00000 0.00220 0.00220 2.09186 Item Value Threshold Converged? Maximum Force 0.004406 0.000450 NO RMS Force 0.000668 0.000300 NO Maximum Displacement 0.245501 0.001800 NO RMS Displacement 0.057153 0.001200 NO Predicted change in Energy=-6.575133D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033097 1.596672 0.568864 2 6 0 -0.004149 0.703048 1.765141 3 6 0 1.082095 0.213356 2.574289 4 6 0 2.477303 0.369257 2.546609 5 6 0 3.245204 -0.256456 3.522650 6 6 0 2.645787 -1.040623 4.527776 7 6 0 1.266461 -1.221333 4.576612 8 6 0 0.497154 -0.589041 3.596568 9 7 0 -0.871779 -0.608625 3.380958 10 6 0 -1.159238 0.197328 2.294944 11 6 0 -2.542822 0.498207 1.816734 12 7 0 -2.484306 0.974428 0.407285 13 6 0 -1.216444 1.216914 -0.332700 14 1 0 -0.947022 0.288868 -0.862971 15 6 0 -1.444234 2.309634 -1.401021 16 8 0 -0.621103 3.189847 -1.622801 17 7 0 -2.600414 2.185049 -2.107723 18 6 0 -2.883241 3.167012 -3.151549 19 1 0 -2.135040 3.112859 -3.950543 20 1 0 -3.871295 2.968122 -3.572156 21 1 0 -2.860026 4.180228 -2.736673 22 6 0 -3.536443 1.109411 -1.808875 23 6 0 -3.625363 0.765462 -0.322258 24 8 0 -4.658709 0.300119 0.143832 25 1 0 -4.541691 1.396778 -2.124230 26 1 0 -3.278540 0.186230 -2.355173 27 1 0 -3.143825 -0.419879 1.801804 28 6 0 -3.273063 1.485722 2.732351 29 6 0 -2.685524 2.727200 3.063677 30 6 0 -3.392223 3.552716 3.910243 31 6 0 -4.633080 3.191804 4.434894 32 6 0 -5.225770 1.985258 4.127303 33 6 0 -4.518008 1.134451 3.256510 34 1 0 -4.967151 0.190275 2.962950 35 1 0 -6.195377 1.711260 4.530017 36 8 0 -5.103390 4.193901 5.247551 37 6 0 -4.110384 5.227519 5.219405 38 8 0 -3.036436 4.795491 4.377284 39 1 0 -4.551473 6.144984 4.809164 40 1 0 -3.732428 5.397149 6.235546 41 1 0 -1.717168 3.022927 2.675048 42 1 0 -1.555755 -0.915108 4.060182 43 1 0 0.807925 -1.832317 5.350489 44 1 0 3.270457 -1.516267 5.279747 45 1 0 4.325838 -0.138946 3.512580 46 1 0 2.950777 0.973768 1.776483 47 1 0 -0.092388 2.661485 0.829102 48 1 0 0.879123 1.499689 -0.030679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493479 0.000000 3 C 2.679355 1.440293 0.000000 4 C 3.423468 2.622921 1.404164 0.000000 5 C 4.786042 3.816776 2.408143 1.390628 0.000000 6 C 5.459371 4.206507 2.798876 2.437452 1.408722 7 C 5.068733 3.636216 2.470147 2.849041 2.440747 8 C 3.771671 2.296721 1.425150 2.437568 2.769088 9 N 3.670777 2.254803 2.268037 3.587303 4.134446 10 C 2.491126 1.367726 2.258730 3.649291 4.594811 11 C 3.010402 2.547446 3.714168 5.074544 6.081193 12 N 2.534111 2.840528 4.241975 5.436957 6.636856 13 C 1.535364 2.476823 3.839400 4.759486 6.077898 14 H 2.143772 2.822680 3.992214 4.832980 6.091454 15 C 2.525879 3.831389 5.155560 5.892987 7.267612 16 O 2.772608 4.247700 5.419958 5.910992 7.300754 17 N 3.755186 4.892443 6.274526 7.123420 8.475453 18 C 4.942748 6.207586 7.565262 8.308541 9.686222 19 H 5.209801 6.558729 7.831380 8.426983 9.805505 20 H 5.810394 6.969370 8.360836 9.192283 10.553612 21 H 5.058938 6.364993 7.712503 8.421617 9.804954 22 C 4.261983 5.041411 6.430080 7.462118 8.733928 23 C 3.793334 4.180230 5.554724 6.754991 7.939290 24 O 4.822653 4.945292 6.234699 7.529992 8.613827 25 H 5.255485 6.016457 7.423175 8.493457 9.759927 26 H 4.590450 5.288262 6.581448 7.562452 8.792270 27 H 3.906820 3.334647 4.342363 5.724906 6.618739 28 C 3.897481 3.497695 4.539966 5.860691 6.793199 29 C 3.812815 3.601828 4.555641 5.699302 6.654802 30 C 5.125880 4.919463 5.740699 6.815075 7.662601 31 C 6.216951 5.894785 6.707923 7.879717 8.648123 32 C 6.306928 5.872750 6.733546 8.027913 8.783409 33 C 5.248953 4.773385 5.716204 7.072754 7.891318 34 H 5.661668 5.131186 6.061762 7.458235 8.243519 35 H 7.326497 6.855096 7.683110 8.997236 9.695940 36 O 7.371809 7.093341 7.826320 8.910100 9.616650 37 C 7.171810 7.018828 7.687672 8.610701 9.330467 38 O 5.810039 5.724172 6.419427 7.303714 8.106267 39 H 7.686547 7.717442 8.480328 9.374533 10.169647 40 H 7.761441 7.477912 7.965937 8.800495 9.381385 41 H 3.050625 3.023939 3.967331 4.965083 6.008154 42 H 4.562546 3.208290 3.231031 4.495114 4.875650 43 H 5.943839 4.465676 3.459369 3.936432 3.429964 44 H 6.541886 5.291584 3.885876 3.413845 2.162209 45 H 5.538786 4.744606 3.395052 2.146731 1.087051 46 H 3.278698 2.967323 2.169491 1.087521 2.156209 47 H 1.097755 2.172425 3.227758 3.848044 5.187398 48 H 1.095903 2.154013 2.912337 3.236428 4.616116 6 7 8 9 10 6 C 0.000000 7 C 1.391970 0.000000 8 C 2.384889 1.397180 0.000000 9 N 3.724927 2.525286 1.385948 0.000000 10 C 4.582169 3.619755 2.248608 1.382614 0.000000 11 C 6.053049 5.008431 3.686648 2.542491 1.494496 12 N 6.881622 6.022700 4.637356 3.734841 2.433711 13 C 6.605870 6.017576 4.651563 4.152427 2.819103 14 H 6.613317 6.063768 4.769052 4.338444 3.166361 15 C 7.943747 7.453033 6.094851 5.631276 4.266523 16 O 8.148561 7.839269 6.540055 6.287197 4.959182 17 N 9.053034 8.440172 7.058998 6.396751 5.040982 18 C 10.355982 9.808266 8.430426 7.808653 6.438594 19 H 10.582515 10.152232 8.808598 8.318425 6.961223 20 H 11.142320 10.504785 9.117421 8.374725 7.032454 21 H 10.504450 9.984433 8.609676 8.019454 6.638775 22 C 9.110201 8.323143 6.955104 6.081649 4.829527 23 C 8.130934 7.202516 5.846968 4.814993 3.640645 24 O 8.623932 7.554601 6.268566 5.064152 4.109032 25 H 10.092073 9.246103 7.877879 6.913537 5.692870 26 H 9.163940 8.407610 7.090849 6.271164 5.110298 27 H 6.429296 5.271860 4.062822 2.773363 2.136052 28 C 6.681223 5.597921 4.389311 3.251637 2.513869 29 C 6.690512 5.787752 4.627188 3.810259 3.052991 30 C 7.611680 6.703651 5.690325 4.893827 4.342124 31 C 8.420449 7.368884 6.427821 5.449902 5.061013 32 C 8.442614 7.254872 6.297662 5.122743 4.805300 33 C 7.593880 6.383766 5.313936 4.043363 3.617201 34 H 7.868965 6.592000 5.555847 4.193453 3.866068 35 H 9.259538 8.017562 7.138115 5.919704 5.714039 36 O 9.379128 8.387486 7.547739 6.667455 6.344037 37 C 9.241959 8.420887 7.595747 6.923080 6.524152 38 O 8.146811 7.399786 6.487600 5.906173 5.385454 39 H 10.174118 9.389626 8.503301 7.822478 7.294051 40 H 9.221877 8.458443 7.790253 7.238875 7.013401 41 H 6.243430 5.525553 4.335751 3.794887 2.905129 42 H 4.229344 2.885373 2.129717 1.011483 2.123865 43 H 2.163647 1.087401 2.172222 2.863193 4.162396 44 H 1.087157 2.144151 3.374025 4.646217 5.609604 45 H 2.160142 3.415189 3.855964 5.220454 5.628656 46 H 3.423507 3.936510 3.431522 4.437369 4.214722 47 H 5.906216 5.564762 4.309564 4.220550 3.059237 48 H 5.509428 5.364804 4.203048 4.376062 3.355530 11 12 13 14 15 11 C 0.000000 12 N 1.488878 0.000000 13 C 2.626001 1.487901 0.000000 14 H 3.125894 2.108740 1.102290 0.000000 15 C 3.852546 2.476791 1.545068 2.149468 0.000000 16 O 4.771617 3.535655 2.431308 3.016496 1.225360 17 N 4.272015 2.793627 2.450177 2.806888 1.360773 18 C 5.649976 4.199032 3.811431 4.155749 2.422847 19 H 6.345406 4.866779 4.186552 4.349646 2.760878 20 H 6.074986 4.662027 4.539718 4.803068 3.322358 21 H 5.864418 4.505861 4.154717 4.723666 2.699547 22 C 3.808660 2.456945 2.751917 2.876305 2.446267 23 C 2.412179 1.370369 2.450879 2.773630 2.881930 24 O 2.704592 2.291752 3.593993 3.845829 4.093601 25 H 4.509335 3.289343 3.781428 3.967352 3.309166 26 H 4.247754 2.980475 3.066748 2.770050 2.963769 27 H 1.097411 2.079361 3.309078 3.525520 4.538385 28 C 1.531924 2.507886 3.700875 4.446264 4.594367 29 C 2.558055 3.188906 3.996817 4.938261 4.652816 30 C 3.799249 4.443265 5.309666 6.278159 5.792188 31 C 4.298768 5.075000 6.188986 7.076824 6.708567 32 C 3.840347 4.730321 6.046212 6.788833 6.705789 33 C 2.525692 3.504231 4.877453 5.516980 5.702783 34 H 2.699260 3.648403 5.097362 5.550570 5.995571 35 H 4.708988 5.595703 6.977118 7.658508 7.622902 36 O 5.655543 6.375953 7.423611 8.358418 7.819424 37 C 6.033392 6.624909 7.435437 8.449404 7.710542 38 O 5.026601 5.537713 6.188904 7.220497 6.488714 39 H 6.698911 7.098195 7.864290 8.913993 7.932922 40 H 6.703782 7.422055 8.182078 9.178342 8.549020 41 H 2.791526 3.150810 3.543863 4.537156 4.147002 42 H 2.829279 4.216184 4.894697 5.104659 6.343196 43 H 5.398729 6.569008 6.759772 6.796053 8.234735 44 H 7.060083 7.941143 7.687790 7.666722 9.027651 45 H 7.103544 7.567068 6.880510 6.865240 7.964468 46 H 5.514291 5.604893 4.676912 4.756957 5.585445 47 H 3.414647 2.957256 2.167966 3.036910 2.631490 48 H 4.015670 3.432253 2.136019 2.343843 2.816351 16 17 18 19 20 16 O 0.000000 17 N 2.272101 0.000000 18 C 2.730359 1.460758 0.000000 19 H 2.777826 2.115039 1.095960 0.000000 20 H 3.796432 2.091149 1.092116 1.782893 0.000000 21 H 2.689673 2.108011 1.095111 1.771542 1.786028 22 C 3.586370 1.456866 2.542276 3.250304 2.583813 23 C 4.073652 2.500727 3.784584 4.571191 3.933704 24 O 5.270084 3.585951 4.714965 5.571743 4.641856 25 H 4.340224 2.095281 2.634306 3.474525 2.239429 26 H 4.076771 2.125174 3.110552 3.523912 3.093757 27 H 5.578725 4.729202 6.121225 6.825495 6.394311 28 C 5.376271 4.936379 6.131800 6.971639 6.504014 29 C 5.141883 5.200438 6.233904 7.046351 6.745248 30 C 6.198819 6.222009 7.090609 7.972825 7.520475 31 C 7.265786 6.924675 7.785671 8.749971 8.046316 32 C 7.464429 6.768158 7.737291 8.722138 7.879232 33 C 6.574055 5.792747 6.918597 7.844377 7.100089 34 H 6.993903 5.940732 7.112716 8.022390 7.185050 35 H 8.433026 7.563586 8.490931 9.506351 8.522104 36 O 8.264427 8.024987 8.748053 9.725465 8.989316 37 C 7.946256 8.076103 8.707723 9.615702 9.080395 38 O 6.664304 7.004273 7.704462 8.543797 8.199382 39 H 8.096346 8.205549 8.661655 9.579426 8.988972 40 H 8.735339 9.011614 9.685669 10.560589 10.104973 41 H 4.438551 4.935288 5.943881 6.639365 6.608391 42 H 7.072519 6.981786 8.392555 8.985088 8.870951 43 H 8.711545 9.131316 10.531032 10.937322 11.160327 44 H 9.216123 10.136152 11.440623 11.655319 12.225815 45 H 7.869258 9.217469 10.359092 10.393045 11.271218 46 H 5.405966 6.882586 7.945539 7.952363 8.895283 47 H 2.563306 3.891289 4.887740 5.217392 5.809066 48 H 2.764447 4.109867 5.164802 5.201234 6.104492 21 22 23 24 25 21 H 0.000000 22 C 3.278454 0.000000 23 C 4.251560 1.528476 0.000000 24 O 5.156337 2.393219 1.225393 0.000000 25 H 3.309180 1.092040 2.117857 2.521995 0.000000 26 H 4.033945 1.103276 2.142087 2.857072 1.764741 27 H 6.468330 3.940797 2.479627 2.358419 4.546209 28 C 6.110743 4.564396 3.158089 3.166402 5.020329 29 C 5.982123 5.204140 4.024459 4.278981 5.668312 30 C 6.697648 6.220840 5.073185 5.135098 6.510315 31 C 7.453326 6.672602 5.434439 5.174525 6.800924 32 C 7.584774 6.233710 4.883421 4.362258 6.316323 33 C 6.924153 5.159673 3.706824 3.225627 5.387182 34 H 7.269484 5.065772 3.594972 2.838067 5.245575 35 H 8.368103 6.900268 5.571721 4.857086 6.863860 36 O 8.293412 7.858915 6.705335 6.434844 7.904590 37 C 8.121539 8.166085 7.131285 7.095166 8.293948 38 O 7.142692 7.218431 6.218815 6.384532 7.489107 39 H 7.978779 8.377692 7.491891 7.479256 8.403422 40 H 9.096301 9.117884 8.029245 7.996668 9.302888 41 H 5.650858 5.203545 4.209656 4.740612 5.801324 42 H 8.594230 6.516720 5.129656 5.142265 7.246211 43 H 10.724119 8.876023 7.653924 7.844784 9.742528 44 H 11.588609 10.172347 9.172845 9.620215 11.150532 45 H 10.456819 9.575581 8.873868 9.605379 10.619093 46 H 8.025920 7.413314 6.906064 7.811762 8.457634 47 H 4.762473 4.607535 4.171624 5.186225 5.487983 48 H 5.337502 4.776141 4.573238 5.668950 5.811951 26 27 28 29 30 26 H 0.000000 27 H 4.203090 0.000000 28 C 5.250867 2.124603 0.000000 29 C 6.014327 3.421473 1.412886 0.000000 30 C 7.113479 4.504302 2.382036 1.377524 0.000000 31 C 7.548063 4.711189 2.767493 2.426740 1.394720 32 C 7.003620 3.940448 2.451223 2.852127 2.421969 33 C 5.824636 2.533869 1.395716 2.435576 2.746410 34 H 5.579771 2.246123 2.145063 3.413497 3.831941 35 H 7.631480 4.614853 3.438371 3.937176 3.410683 36 O 8.785949 6.082765 4.124386 3.573036 2.264421 37 C 9.136782 6.671383 4.570294 3.595689 2.243797 38 O 8.162712 5.817621 3.703561 2.475182 1.374482 39 H 9.405042 7.356842 5.258917 4.267287 2.978552 40 H 10.057840 7.337734 5.270925 4.276141 2.987425 41 H 5.982295 3.827639 2.187942 1.084528 2.147601 42 H 6.733328 2.804904 3.236706 3.941549 4.832861 43 H 8.952706 5.495859 5.875244 6.182466 6.979551 44 H 10.201953 7.378425 7.636675 7.641445 8.483009 45 H 9.610558 7.668216 7.809711 7.587852 8.564752 46 H 7.516328 6.251964 6.317591 6.041464 7.171998 47 H 5.139850 4.444347 3.888633 3.423741 4.601808 48 H 4.941114 4.819423 4.987502 4.877349 6.163618 31 32 33 34 35 31 C 0.000000 32 C 1.379002 0.000000 33 C 2.373717 1.408219 0.000000 34 H 3.359672 2.155126 1.085991 0.000000 35 H 2.154491 1.085077 2.183597 2.505521 0.000000 36 O 1.373244 2.479523 3.696911 4.611614 2.805494 37 C 2.243392 3.598476 4.557666 5.585649 4.145665 38 O 2.263714 3.571145 4.105411 5.189992 4.417546 39 H 2.977921 4.268833 5.245694 6.248189 4.736904 40 H 2.986146 4.279691 5.259504 6.272636 4.749814 41 H 3.410003 3.936507 3.427702 4.320787 5.021527 42 H 5.145587 4.678209 3.690734 3.750122 5.352069 43 H 7.462214 7.244000 6.446085 6.568312 7.891537 44 H 9.238269 9.261461 8.472306 8.725710 10.029010 45 H 9.602436 9.804251 8.938720 9.315048 10.731002 46 H 8.336769 8.567694 7.615710 8.044573 9.580082 47 H 5.822444 6.138976 5.273543 5.867155 7.200429 48 H 7.293077 7.402317 6.329931 6.697410 8.419813 36 37 38 39 40 36 O 0.000000 37 C 1.433604 0.000000 38 O 2.321976 1.431496 0.000000 39 H 2.074493 1.097543 2.074365 0.000000 40 H 2.074482 1.097346 2.073532 1.806837 0.000000 41 H 4.410832 4.130552 2.789275 4.725989 4.730259 42 H 6.332261 6.752910 5.907953 7.705855 7.022443 43 H 8.442129 8.605128 7.723605 9.625670 8.582733 44 H 10.135500 9.997955 8.968256 10.958960 9.886823 45 H 10.521122 10.143078 8.905024 10.953335 10.148820 46 H 9.342760 8.933538 7.564156 9.603249 9.171411 47 H 6.854278 6.481017 5.080452 6.918027 7.068478 48 H 8.420745 8.145875 6.754558 8.631003 8.701849 41 42 43 44 45 41 H 0.000000 42 H 4.177651 0.000000 43 H 6.091590 2.844846 0.000000 44 H 7.229463 5.014085 2.483738 0.000000 45 H 6.871450 5.957804 4.315220 2.476635 0.000000 46 H 5.176503 5.393696 5.023887 4.309910 2.478499 47 H 2.485572 5.037195 6.437993 6.969259 5.879131 48 H 4.047461 5.338072 6.329636 6.558589 5.207653 46 47 48 46 H 0.000000 47 H 3.606490 0.000000 48 H 2.798960 1.741502 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.209344 1.623326 1.018432 2 6 0 1.941716 0.599781 0.214401 3 6 0 3.281129 0.078969 0.310183 4 6 0 4.375988 0.329341 1.152961 5 6 0 5.551142 -0.389619 0.963343 6 6 0 5.656525 -1.354994 -0.057168 7 6 0 4.591959 -1.619389 -0.914124 8 6 0 3.411506 -0.897777 -0.719389 9 7 0 2.216900 -0.927443 -1.421447 10 6 0 1.334289 -0.043671 -0.828517 11 6 0 -0.088470 0.131127 -1.251269 12 7 0 -0.593068 1.440447 -0.753456 13 6 0 0.189268 2.347989 0.128683 14 1 0 0.746039 3.051407 -0.511827 15 6 0 -0.778277 3.181855 0.998027 16 8 0 -0.562312 3.410476 2.182340 17 7 0 -1.854806 3.683315 0.333703 18 6 0 -2.809362 4.500323 1.078774 19 1 0 -2.334781 5.418018 1.444476 20 1 0 -3.642485 4.764502 0.423920 21 1 0 -3.187067 3.948087 1.945747 22 6 0 -2.053425 3.389235 -1.079282 23 6 0 -1.621073 1.979527 -1.481817 24 8 0 -2.160001 1.413501 -2.425616 25 1 0 -3.113197 3.474651 -1.328558 26 1 0 -1.512403 4.105468 -1.720783 27 1 0 -0.152837 0.177758 -2.345798 28 6 0 -0.974659 -1.037613 -0.809107 29 6 0 -1.006344 -1.443132 0.543963 30 6 0 -1.809776 -2.516109 0.861439 31 6 0 -2.561083 -3.191576 -0.100083 32 6 0 -2.545282 -2.815324 -1.426668 33 6 0 -1.734211 -1.714780 -1.764380 34 1 0 -1.721576 -1.366342 -2.792878 35 1 0 -3.137910 -3.337293 -2.170800 36 8 0 -3.258656 -4.216368 0.490675 37 6 0 -2.929600 -4.169143 1.885205 38 8 0 -2.006523 -3.094840 2.092520 39 1 0 -3.841309 -3.986631 2.468366 40 1 0 -2.460606 -5.116107 2.180960 41 1 0 -0.422104 -0.938360 1.305585 42 1 0 1.944288 -1.662880 -2.060128 43 1 0 4.679117 -2.361043 -1.704562 44 1 0 6.586663 -1.904020 -0.180964 45 1 0 6.403323 -0.206266 1.612842 46 1 0 4.305435 1.070968 1.945245 47 1 0 0.701580 1.199099 1.894374 48 1 0 1.888744 2.382533 1.422193 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1696196 0.1486510 0.0983004 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2731.7114096415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 473 RedAO= T EigKep= 3.49D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/385260/Gau-25353.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000853 -0.006481 0.005319 Ang= 0.97 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -1314.93801413 A.U. after 13 cycles NFock= 13 Conv=0.39D-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 0.001639159 -0.000493832 -0.001846807 2 6 -0.000089196 -0.000671075 0.001567393 3 6 -0.000740140 -0.000137044 0.000587854 4 6 0.000677657 -0.000288717 0.000102342 5 6 0.000080165 0.000340178 -0.000471167 6 6 -0.000182492 -0.000332995 0.000471315 7 6 0.000181508 0.000142845 0.000153039 8 6 0.000614819 -0.000271848 -0.000924728 9 7 -0.001498409 0.000293365 0.003321184 10 6 0.001579445 0.002293114 -0.001900848 11 6 -0.000556649 -0.001326378 0.000571270 12 7 -0.001078463 0.000549356 -0.001769254 13 6 -0.002150533 0.002548927 -0.000580106 14 1 0.000620272 -0.000100009 0.000111630 15 6 0.001235743 -0.003091988 -0.001710461 16 8 0.000128281 0.000503232 0.000567520 17 7 -0.001408773 0.001284101 0.002593908 18 6 0.000791549 -0.000064414 -0.000645687 19 1 -0.000368834 0.000042080 0.000287538 20 1 0.000237891 0.000038590 0.000338489 21 1 0.000137164 -0.000474341 -0.000329719 22 6 0.000397012 0.000142401 -0.000473430 23 6 0.001379647 0.000137249 0.001100995 24 8 -0.000276817 -0.000283285 -0.000477064 25 1 0.000562358 0.000036964 0.000439779 26 1 -0.000359131 -0.000124295 -0.000097227 27 1 0.000618595 0.000206718 0.000156114 28 6 -0.000684308 -0.000667555 0.000073467 29 6 0.000318932 0.000122675 -0.000204126 30 6 -0.000436908 -0.000376534 -0.000071421 31 6 0.000186279 0.000196792 -0.000141368 32 6 -0.000104963 -0.000300058 -0.000096279 33 6 -0.000874367 -0.000006467 0.000661562 34 1 0.000255222 0.000591534 -0.000138473 35 1 0.000343207 0.000073088 -0.000116564 36 8 0.000155215 0.000039310 0.000085776 37 6 -0.000164926 0.000244753 0.000221907 38 8 0.000142348 0.000216074 -0.000019905 39 1 0.000251010 -0.000351630 0.000277390 40 1 -0.000229941 0.000072156 -0.000488113 41 1 0.000111329 -0.000266528 0.000294421 42 1 0.001015061 -0.000337950 -0.001792796 43 1 -0.000017814 0.000217437 -0.000263910 44 1 -0.000136751 0.000214705 -0.000360924 45 1 -0.000338956 -0.000083492 0.000066670 46 1 -0.000199047 -0.000113039 0.000272975 47 1 -0.000903661 -0.000602015 0.000593466 48 1 -0.000858785 0.000217843 0.000002375 ------------------------------------------------------------------- Cartesian Forces: Max 0.003321184 RMS 0.000832479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001915279 RMS 0.000349117 Search for a local minimum. Step number 11 out of a maximum of 288 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 10 11 DE= -8.84D-04 DEPred=-6.58D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 5.0454D+00 1.0226D+00 Trust test= 1.34D+00 RLast= 3.41D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00130 0.00418 0.00622 0.00877 0.00965 Eigenvalues --- 0.01014 0.01244 0.01289 0.01449 0.01686 Eigenvalues --- 0.01795 0.01884 0.02229 0.02507 0.02543 Eigenvalues --- 0.02726 0.02797 0.02802 0.02810 0.02815 Eigenvalues --- 0.02819 0.02820 0.02826 0.02859 0.02864 Eigenvalues --- 0.02866 0.02868 0.02869 0.02893 0.03060 Eigenvalues --- 0.03127 0.03240 0.03560 0.03864 0.04007 Eigenvalues --- 0.04808 0.05098 0.05714 0.06018 0.06129 Eigenvalues --- 0.06698 0.06722 0.07155 0.07439 0.07521 Eigenvalues --- 0.07607 0.09307 0.09952 0.10031 0.10259 Eigenvalues --- 0.11626 0.11804 0.12075 0.15025 0.15820 Eigenvalues --- 0.15960 0.15974 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16031 0.16276 Eigenvalues --- 0.18340 0.19750 0.20897 0.21918 0.22051 Eigenvalues --- 0.22407 0.22508 0.22600 0.23393 0.23605 Eigenvalues --- 0.23807 0.23981 0.24401 0.24632 0.24794 Eigenvalues --- 0.24940 0.24964 0.25001 0.25088 0.26026 Eigenvalues --- 0.28013 0.28253 0.29163 0.30450 0.30691 Eigenvalues --- 0.31507 0.31690 0.31706 0.31754 0.31882 Eigenvalues --- 0.32084 0.32109 0.32139 0.32168 0.32184 Eigenvalues --- 0.32240 0.32841 0.33010 0.33251 0.33274 Eigenvalues --- 0.33330 0.33360 0.33375 0.33425 0.33529 Eigenvalues --- 0.35981 0.37388 0.38023 0.38049 0.39651 Eigenvalues --- 0.41698 0.43776 0.45434 0.48143 0.48766 Eigenvalues --- 0.50039 0.50630 0.51031 0.51355 0.52702 Eigenvalues --- 0.53045 0.54386 0.55804 0.55857 0.56627 Eigenvalues --- 0.56855 0.56990 0.57215 0.59014 0.63233 Eigenvalues --- 0.74047 0.99972 1.00587 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.19908854D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.77759 -0.77759 Iteration 1 RMS(Cart)= 0.07652605 RMS(Int)= 0.00189368 Iteration 2 RMS(Cart)= 0.00292344 RMS(Int)= 0.00020824 Iteration 3 RMS(Cart)= 0.00000548 RMS(Int)= 0.00020823 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82227 0.00071 0.00101 0.00017 0.00137 2.82363 R2 2.90142 -0.00011 -0.00160 0.00223 0.00059 2.90200 R3 2.07446 -0.00039 -0.00097 0.00061 -0.00036 2.07410 R4 2.07096 -0.00074 0.00113 -0.00410 -0.00297 2.06799 R5 2.72176 -0.00004 -0.00103 -0.00003 -0.00109 2.72067 R6 2.58463 -0.00112 0.00211 -0.00190 0.00043 2.58505 R7 2.65349 0.00021 0.00108 0.00087 0.00195 2.65543 R8 2.69314 -0.00057 0.00054 -0.00057 0.00001 2.69315 R9 2.62791 -0.00053 -0.00194 -0.00053 -0.00248 2.62543 R10 2.05512 -0.00034 -0.00009 -0.00064 -0.00073 2.05439 R11 2.66210 0.00003 -0.00004 0.00082 0.00077 2.66287 R12 2.05423 -0.00034 0.00006 -0.00078 -0.00073 2.05350 R13 2.63044 -0.00032 -0.00128 -0.00027 -0.00156 2.62888 R14 2.05443 -0.00042 -0.00020 -0.00084 -0.00104 2.05339 R15 2.64029 -0.00022 -0.00062 0.00028 -0.00034 2.63995 R16 2.05489 -0.00031 -0.00019 -0.00055 -0.00074 2.05415 R17 2.61906 0.00007 -0.00189 0.00043 -0.00140 2.61766 R18 2.61276 0.00086 -0.00226 0.00161 -0.00065 2.61211 R19 1.91143 -0.00179 -0.00242 -0.00171 -0.00413 1.90730 R20 2.82419 0.00030 -0.00268 0.00242 -0.00015 2.82404 R21 2.81357 0.00094 0.00254 0.00692 0.00924 2.82281 R22 2.07381 -0.00051 0.00045 -0.00169 -0.00124 2.07257 R23 2.89492 0.00028 -0.00375 0.00290 -0.00085 2.89407 R24 2.81173 0.00000 -0.00010 -0.00009 -0.00071 2.81102 R25 2.58962 -0.00147 -0.00382 0.00002 -0.00380 2.58582 R26 2.08303 0.00018 0.00138 0.00061 0.00199 2.08502 R27 2.91976 -0.00192 -0.00544 -0.00724 -0.01305 2.90671 R28 2.31559 0.00034 -0.00028 0.00066 0.00038 2.31597 R29 2.57149 -0.00090 -0.00137 -0.00082 -0.00220 2.56929 R30 2.76043 -0.00022 -0.00014 -0.00060 -0.00074 2.75969 R31 2.75308 -0.00041 0.00133 -0.00443 -0.00276 2.75032 R32 2.07106 -0.00047 -0.00007 -0.00097 -0.00104 2.07002 R33 2.06380 -0.00035 -0.00088 0.00006 -0.00081 2.06299 R34 2.06946 -0.00056 0.00007 -0.00171 -0.00163 2.06783 R35 2.88840 -0.00035 -0.00440 -0.00052 -0.00463 2.88377 R36 2.06366 -0.00063 -0.00158 0.00003 -0.00155 2.06211 R37 2.08489 0.00007 0.00118 -0.00040 0.00078 2.08567 R38 2.31566 0.00016 -0.00152 0.00098 -0.00054 2.31512 R39 2.66997 -0.00006 -0.00218 0.00043 -0.00174 2.66823 R40 2.63752 0.00035 0.00158 0.00138 0.00296 2.64048 R41 2.60314 -0.00009 0.00017 0.00044 0.00061 2.60376 R42 2.04946 -0.00008 0.00085 -0.00029 0.00057 2.05003 R43 2.63564 -0.00027 -0.00195 -0.00068 -0.00263 2.63301 R44 2.59739 0.00022 -0.00010 0.00092 0.00081 2.59821 R45 2.60594 0.00010 0.00011 0.00104 0.00114 2.60708 R46 2.59506 0.00004 -0.00042 0.00043 0.00002 2.59507 R47 2.66115 -0.00031 -0.00184 -0.00038 -0.00223 2.65892 R48 2.05050 -0.00037 -0.00010 -0.00078 -0.00088 2.04962 R49 2.05223 -0.00058 -0.00062 -0.00173 -0.00235 2.04987 R50 2.70912 -0.00010 -0.00014 -0.00017 -0.00032 2.70880 R51 2.70513 0.00003 0.00067 0.00036 0.00103 2.70617 R52 2.07406 -0.00050 -0.00039 -0.00090 -0.00129 2.07277 R53 2.07368 -0.00052 -0.00039 -0.00102 -0.00142 2.07227 A1 1.91483 0.00065 -0.00301 0.00112 -0.00255 1.91228 A2 1.97312 -0.00048 -0.01197 -0.00714 -0.01910 1.95401 A3 1.94886 0.00018 0.01146 0.00401 0.01569 1.96455 A4 1.91505 -0.00048 -0.00185 -0.00406 -0.00610 1.90895 A5 1.87383 -0.00034 -0.00050 0.00247 0.00217 1.87600 A6 1.83433 0.00043 0.00678 0.00401 0.01086 1.84518 A7 2.30238 0.00054 0.00663 0.00257 0.00932 2.31170 A8 2.11198 -0.00067 -0.00602 -0.00356 -0.00970 2.10227 A9 1.86879 0.00013 -0.00064 0.00101 0.00036 1.86915 A10 2.34696 -0.00003 0.00159 0.00028 0.00184 2.34880 A11 1.85966 0.00014 0.00014 -0.00003 0.00008 1.85974 A12 2.07656 -0.00011 -0.00168 -0.00024 -0.00193 2.07463 A13 2.07702 0.00005 0.00075 0.00002 0.00077 2.07780 A14 2.10397 -0.00008 -0.00048 -0.00059 -0.00108 2.10289 A15 2.10218 0.00002 -0.00027 0.00057 0.00030 2.10248 A16 2.11331 -0.00002 0.00034 0.00021 0.00054 2.11385 A17 2.08725 0.00008 -0.00014 0.00035 0.00021 2.08746 A18 2.08263 -0.00006 -0.00019 -0.00056 -0.00075 2.08188 A19 2.11640 -0.00009 -0.00028 -0.00040 -0.00068 2.11572 A20 2.08584 -0.00010 -0.00043 -0.00062 -0.00104 2.08479 A21 2.08094 0.00018 0.00071 0.00102 0.00172 2.08267 A22 2.05133 0.00007 0.00020 0.00020 0.00041 2.05174 A23 2.11270 0.00012 0.00063 0.00085 0.00147 2.11417 A24 2.11916 -0.00019 -0.00083 -0.00105 -0.00188 2.11728 A25 2.13171 0.00008 0.00067 0.00023 0.00088 2.13259 A26 1.87734 0.00004 -0.00031 -0.00015 -0.00038 1.87696 A27 2.27389 -0.00013 -0.00043 -0.00003 -0.00052 2.27337 A28 1.89580 -0.00038 0.00117 0.00005 0.00116 1.89696 A29 2.17454 0.00043 -0.00007 0.00422 0.00397 2.17851 A30 2.16941 0.00010 0.00070 0.00178 0.00232 2.17173 A31 1.92220 0.00007 -0.00045 -0.00055 -0.00100 1.92120 A32 2.19379 0.00081 0.00526 0.00550 0.01044 2.20422 A33 2.16660 -0.00088 -0.00414 -0.00493 -0.00902 2.15758 A34 1.90807 -0.00010 -0.00045 0.00148 0.00036 1.90843 A35 1.92084 0.00018 0.00049 -0.00226 -0.00171 1.91913 A36 1.96041 -0.00030 -0.00522 -0.00372 -0.00859 1.95183 A37 1.85067 0.00017 0.00102 0.00319 0.00444 1.85510 A38 1.95882 0.00005 -0.00140 -0.00015 -0.00146 1.95735 A39 1.86122 0.00004 0.00615 0.00177 0.00779 1.86902 A40 2.16087 -0.00028 -0.00195 -0.00581 -0.00865 2.15222 A41 2.00696 0.00031 -0.01113 0.00212 -0.00804 1.99892 A42 2.05965 -0.00002 0.00758 0.00037 0.00729 2.06694 A43 1.98780 -0.00001 -0.00696 0.00023 -0.00721 1.98059 A44 1.87794 -0.00019 -0.01020 -0.00136 -0.01167 1.86627 A45 1.92273 -0.00036 0.00134 -0.00841 -0.00612 1.91661 A46 1.88632 0.00006 -0.00527 0.00636 0.00101 1.88733 A47 1.91082 0.00058 0.01250 0.00739 0.01923 1.93005 A48 1.87428 -0.00009 0.00926 -0.00441 0.00468 1.87896 A49 2.13428 -0.00025 -0.00143 -0.00735 -0.00827 2.12601 A50 2.00381 -0.00016 0.00355 0.00715 0.00957 2.01337 A51 2.14423 0.00044 -0.00225 0.00097 -0.00078 2.14345 A52 2.06470 -0.00031 -0.00372 -0.00035 -0.00468 2.06002 A53 2.10245 0.00000 0.00199 0.00305 0.00381 2.10626 A54 2.11590 0.00031 0.00229 -0.00193 -0.00028 2.11562 A55 1.93431 0.00012 0.00204 0.00042 0.00246 1.93677 A56 1.90493 -0.00027 -0.00224 0.00082 -0.00142 1.90351 A57 1.92532 0.00015 0.00180 -0.00258 -0.00078 1.92454 A58 1.90484 0.00009 -0.00034 0.00115 0.00082 1.90566 A59 1.88329 -0.00012 -0.00102 -0.00014 -0.00116 1.88214 A60 1.91089 0.00004 -0.00026 0.00035 0.00009 1.91099 A61 1.98563 0.00021 0.00454 0.00068 0.00523 1.99086 A62 1.91549 0.00008 -0.00056 -0.00168 -0.00230 1.91319 A63 1.94555 -0.00002 0.00128 0.00053 0.00186 1.94740 A64 1.86140 -0.00023 -0.00012 0.00167 0.00169 1.86309 A65 1.88273 -0.00006 -0.00434 -0.00044 -0.00495 1.87778 A66 1.86752 0.00000 -0.00120 -0.00077 -0.00197 1.86555 A67 2.02087 -0.00031 -0.00058 0.00422 0.00300 2.02387 A68 2.16227 0.00078 -0.00141 0.00398 0.00275 2.16501 A69 2.09955 -0.00046 0.00163 -0.00803 -0.00621 2.09333 A70 2.10407 -0.00120 0.00148 -0.00621 -0.00475 2.09932 A71 2.07992 0.00131 -0.00056 0.00680 0.00621 2.08614 A72 2.09902 -0.00011 -0.00102 -0.00058 -0.00161 2.09741 A73 2.04581 0.00002 0.00035 0.00060 0.00095 2.04676 A74 2.12570 -0.00010 0.00062 -0.00104 -0.00045 2.12526 A75 2.11166 0.00008 -0.00098 0.00042 -0.00059 2.11107 A76 2.13238 0.00009 0.00046 -0.00003 0.00043 2.13281 A77 2.23684 -0.00012 -0.00120 -0.00007 -0.00128 2.23555 A78 1.91394 0.00003 0.00074 0.00009 0.00083 1.91477 A79 2.12338 -0.00003 -0.00022 -0.00036 -0.00059 2.12278 A80 1.91609 0.00000 0.00034 -0.00008 0.00026 1.91635 A81 2.24372 0.00002 -0.00011 0.00045 0.00033 2.24405 A82 2.03816 0.00005 -0.00024 0.00073 0.00048 2.03864 A83 2.12024 -0.00002 -0.00023 -0.00027 -0.00050 2.11974 A84 2.12474 -0.00003 0.00046 -0.00046 0.00000 2.12474 A85 2.12759 -0.00002 0.00068 -0.00036 0.00031 2.12791 A86 2.07853 -0.00016 -0.00087 -0.00181 -0.00269 2.07584 A87 2.07666 0.00017 0.00016 0.00205 0.00220 2.07887 A88 1.85177 0.00006 -0.00028 0.00032 0.00004 1.85181 A89 1.88979 -0.00003 0.00006 -0.00023 -0.00018 1.88961 A90 1.90886 0.00007 0.00009 0.00054 0.00063 1.90949 A91 1.90905 0.00004 0.00048 0.00009 0.00057 1.90962 A92 1.91124 0.00002 -0.00033 0.00039 0.00006 1.91130 A93 1.91028 0.00004 -0.00023 0.00027 0.00004 1.91032 A94 1.93406 -0.00014 -0.00006 -0.00104 -0.00110 1.93295 A95 1.85311 -0.00007 -0.00087 -0.00013 -0.00100 1.85211 D1 2.60409 0.00016 -0.01184 -0.00199 -0.01379 2.59030 D2 -0.54817 0.00033 -0.01782 0.00091 -0.01678 -0.56494 D3 -1.53540 -0.00031 -0.02511 -0.01141 -0.03646 -1.57185 D4 1.59553 -0.00014 -0.03110 -0.00851 -0.03944 1.55609 D5 0.52879 0.00004 -0.01645 -0.00832 -0.02480 0.50399 D6 -2.62347 0.00021 -0.02244 -0.00543 -0.02778 -2.65125 D7 0.77326 -0.00028 0.02886 0.00956 0.03857 0.81183 D8 -1.31718 -0.00021 0.04725 0.00236 0.04960 -1.26758 D9 2.92792 0.00020 0.04127 0.01295 0.05385 2.98178 D10 -1.40442 0.00020 0.04747 0.02059 0.06832 -1.33610 D11 2.78833 0.00027 0.06587 0.01340 0.07935 2.86768 D12 0.75025 0.00069 0.05988 0.02398 0.08360 0.83385 D13 2.89423 0.00012 0.04069 0.01660 0.05749 2.95172 D14 0.80379 0.00019 0.05909 0.00940 0.06852 0.87231 D15 -1.23429 0.00060 0.05310 0.01999 0.07277 -1.16152 D16 -0.01188 0.00008 -0.00818 -0.00223 -0.01038 -0.02227 D17 3.12593 0.00022 -0.00103 0.00071 -0.00025 3.12568 D18 3.13927 -0.00007 -0.00280 -0.00480 -0.00764 3.13163 D19 -0.00610 0.00007 0.00434 -0.00186 0.00249 -0.00361 D20 3.12974 -0.00014 -0.00065 0.00377 0.00297 3.13270 D21 -0.04790 -0.00006 0.01483 0.00410 0.01903 -0.02887 D22 -0.02016 -0.00001 -0.00529 0.00605 0.00074 -0.01942 D23 3.08539 0.00008 0.01019 0.00637 0.01680 3.10219 D24 3.12992 0.00011 0.00649 0.00276 0.00928 3.13920 D25 -0.00686 0.00014 0.00688 0.00388 0.01078 0.00392 D26 -0.00753 -0.00004 -0.00135 -0.00047 -0.00182 -0.00935 D27 3.13887 -0.00002 -0.00096 0.00065 -0.00031 3.13856 D28 -3.13336 -0.00006 -0.00503 -0.00082 -0.00585 -3.13921 D29 0.02970 -0.00010 -0.00183 -0.00291 -0.00475 0.02494 D30 0.00516 0.00006 0.00082 0.00159 0.00240 0.00755 D31 -3.11498 0.00002 0.00402 -0.00051 0.00349 -3.11148 D32 0.00286 0.00002 0.00083 -0.00019 0.00065 0.00351 D33 -3.13738 0.00001 0.00039 0.00020 0.00059 -3.13679 D34 3.13965 -0.00001 0.00045 -0.00131 -0.00086 3.13879 D35 -0.00059 -0.00002 0.00001 -0.00093 -0.00092 -0.00151 D36 0.00464 0.00000 0.00028 -0.00021 0.00007 0.00470 D37 -3.13894 -0.00001 -0.00093 0.00016 -0.00077 -3.13972 D38 -3.13830 0.00001 0.00072 -0.00060 0.00013 -3.13818 D39 0.00130 0.00000 -0.00049 -0.00023 -0.00071 0.00059 D40 -0.00698 0.00001 -0.00082 0.00125 0.00043 -0.00654 D41 3.13504 0.00001 -0.00124 0.00102 -0.00022 3.13482 D42 3.13660 0.00002 0.00039 0.00089 0.00128 3.13787 D43 -0.00457 0.00002 -0.00003 0.00065 0.00062 -0.00395 D44 0.00211 -0.00004 0.00026 -0.00195 -0.00168 0.00043 D45 3.11688 0.00002 -0.00373 0.00067 -0.00304 3.11384 D46 -3.13991 -0.00004 0.00069 -0.00171 -0.00103 -3.14093 D47 -0.02514 0.00002 -0.00330 0.00091 -0.00239 -0.02752 D48 -0.04238 0.00011 -0.00137 0.00662 0.00525 -0.03713 D49 -2.88182 -0.00037 -0.00751 -0.01401 -0.02151 -2.90332 D50 3.12303 0.00006 0.00217 0.00429 0.00644 3.12947 D51 0.28360 -0.00042 -0.00397 -0.01634 -0.02032 0.26328 D52 0.03959 -0.00006 0.00425 -0.00804 -0.00378 0.03582 D53 -3.06663 -0.00019 -0.01130 -0.00861 -0.01980 -3.08644 D54 2.88012 0.00048 0.01021 0.01303 0.02321 2.90333 D55 -0.22611 0.00036 -0.00535 0.01246 0.00718 -0.21893 D56 0.38167 -0.00042 -0.02141 -0.01633 -0.03790 0.34377 D57 2.40767 -0.00016 -0.02016 -0.01290 -0.03331 2.37436 D58 -1.80469 -0.00019 -0.01545 -0.01457 -0.03015 -1.83484 D59 -2.80081 -0.00029 -0.00367 -0.01583 -0.01955 -2.82036 D60 -0.77481 -0.00004 -0.00242 -0.01241 -0.01496 -0.78977 D61 1.29601 -0.00006 0.00229 -0.01407 -0.01180 1.28421 D62 -0.08794 0.00047 0.03502 0.02641 0.06114 -0.02680 D63 2.69308 0.00053 0.01854 0.01629 0.03479 2.72786 D64 -2.15815 0.00021 0.03411 0.02654 0.06049 -2.09766 D65 0.62286 0.00027 0.01764 0.01641 0.03414 0.65701 D66 2.09935 0.00004 0.02687 0.02259 0.04924 2.14859 D67 -1.40282 0.00010 0.01040 0.01246 0.02289 -1.37993 D68 0.93005 -0.00039 -0.04755 -0.04575 -0.09349 0.83656 D69 -2.19153 -0.00038 -0.04025 -0.04615 -0.08659 -2.27812 D70 -1.22826 -0.00007 -0.04184 -0.04475 -0.08636 -1.31462 D71 1.93334 -0.00005 -0.03454 -0.04516 -0.07946 1.85389 D72 3.03562 -0.00032 -0.04598 -0.04957 -0.09561 2.94001 D73 -0.08596 -0.00030 -0.03869 -0.04998 -0.08871 -0.17467 D74 -0.48572 0.00017 -0.04029 -0.02284 -0.06305 -0.54877 D75 1.59998 -0.00004 -0.06149 -0.02000 -0.08145 1.51854 D76 -2.64684 0.00019 -0.04667 -0.01768 -0.06458 -2.71142 D77 3.02651 0.00004 -0.01996 -0.01271 -0.03267 2.99384 D78 -1.17098 -0.00017 -0.04116 -0.00987 -0.05106 -1.22204 D79 0.86539 0.00007 -0.02634 -0.00754 -0.03420 0.83119 D80 -3.03180 -0.00012 0.02453 -0.01309 0.01160 -3.02019 D81 0.07591 0.00003 0.00534 -0.00733 -0.00192 0.07400 D82 -0.22867 -0.00013 0.00740 -0.02398 -0.01667 -0.24534 D83 2.87904 0.00003 -0.01179 -0.01822 -0.03019 2.84885 D84 0.22685 -0.00036 0.03950 0.02117 0.06088 0.28773 D85 -2.95834 0.00036 0.03603 0.04034 0.07674 -2.88160 D86 2.42571 -0.00020 0.04037 0.02080 0.06101 2.48672 D87 -0.75948 0.00051 0.03690 0.03997 0.07687 -0.68261 D88 -1.81352 0.00012 0.04566 0.02983 0.07541 -1.73811 D89 1.28448 0.00083 0.04219 0.04900 0.09127 1.37575 D90 -3.12631 -0.00009 -0.00335 0.01124 0.00758 -3.11873 D91 0.03256 -0.00054 -0.02401 -0.03927 -0.06348 -0.03093 D92 -0.02860 0.00061 -0.00682 0.03030 0.02341 -0.00518 D93 3.13027 0.00016 -0.02748 -0.02020 -0.04765 3.08262 D94 1.11064 -0.00010 -0.00193 -0.00815 -0.00994 1.10069 D95 -3.07424 -0.00009 -0.00251 -0.00594 -0.00831 -3.08255 D96 -0.97403 -0.00012 -0.00313 -0.00658 -0.00957 -0.98360 D97 -2.04837 0.00035 0.01888 0.04282 0.06156 -1.98681 D98 0.04994 0.00036 0.01830 0.04503 0.06319 0.11313 D99 2.15015 0.00032 0.01769 0.04438 0.06193 2.21208 D100 0.62572 0.00023 0.00302 0.00652 0.00935 0.63507 D101 2.70947 0.00013 0.00546 0.00790 0.01334 2.72282 D102 -1.50790 0.00017 0.00441 0.00620 0.01058 -1.49733 D103 -2.49809 -0.00023 -0.01810 -0.04550 -0.06395 -2.56204 D104 -0.41433 -0.00033 -0.01566 -0.04412 -0.05996 -0.47429 D105 1.65148 -0.00028 -0.01671 -0.04583 -0.06273 1.58875 D106 -0.52347 0.00038 0.00751 0.02838 0.03584 -0.48762 D107 2.65070 0.00020 0.02598 0.02260 0.04859 2.69929 D108 -2.63771 0.00031 0.00552 0.02891 0.03432 -2.60339 D109 0.53646 0.00013 0.02398 0.02314 0.04707 0.58352 D110 1.64443 0.00045 0.00904 0.02919 0.03812 1.68255 D111 -1.46459 0.00027 0.02751 0.02342 0.05087 -1.41372 D112 -3.12287 -0.00006 0.00433 -0.00241 0.00190 -3.12097 D113 0.01428 -0.00019 -0.00117 -0.00735 -0.00855 0.00573 D114 -0.00151 -0.00006 -0.00304 -0.00192 -0.00495 -0.00646 D115 3.13564 -0.00018 -0.00855 -0.00686 -0.01540 3.12024 D116 3.11660 0.00000 -0.00497 0.00072 -0.00426 3.11234 D117 -0.05550 -0.00012 -0.00620 -0.00405 -0.01025 -0.06575 D118 -0.00504 0.00003 0.00229 0.00038 0.00267 -0.00237 D119 3.10604 -0.00009 0.00106 -0.00439 -0.00332 3.10272 D120 0.00688 0.00005 0.00132 0.00227 0.00359 0.01046 D121 3.13958 0.00001 -0.00010 0.00013 0.00003 3.13961 D122 -3.13031 0.00018 0.00678 0.00717 0.01394 -3.11637 D123 0.00239 0.00014 0.00536 0.00503 0.01039 0.01278 D124 -0.00589 -0.00001 0.00130 -0.00105 0.00025 -0.00564 D125 3.13626 -0.00004 -0.00070 -0.00275 -0.00346 3.13280 D126 -3.14005 0.00002 0.00249 0.00074 0.00323 -3.13682 D127 0.00209 -0.00001 0.00049 -0.00097 -0.00048 0.00161 D128 3.14081 0.00003 0.00022 0.00119 0.00140 -3.14097 D129 -0.00877 -0.00001 -0.00106 -0.00073 -0.00179 -0.01057 D130 -0.00075 -0.00002 -0.00208 -0.00057 -0.00265 -0.00340 D131 -3.13178 0.00000 -0.00100 -0.00036 -0.00136 -3.13315 D132 3.14017 0.00002 0.00032 0.00148 0.00181 -3.14120 D133 0.00914 0.00004 0.00140 0.00169 0.00310 0.01224 D134 0.00552 0.00002 0.00030 0.00223 0.00253 0.00805 D135 -3.13547 -0.00001 -0.00188 0.00037 -0.00150 -3.13697 D136 0.00609 0.00001 0.00030 0.00088 0.00119 0.00728 D137 -3.10502 0.00014 0.00156 0.00571 0.00727 -3.09775 D138 3.13710 -0.00001 -0.00078 0.00067 -0.00011 3.13699 D139 0.02599 0.00011 0.00047 0.00550 0.00597 0.03196 D140 -0.01087 -0.00003 -0.00095 -0.00267 -0.00362 -0.01448 D141 2.07070 0.00002 -0.00126 -0.00202 -0.00328 2.06742 D142 -2.09139 -0.00009 -0.00098 -0.00291 -0.00389 -2.09528 D143 0.01210 0.00002 0.00124 0.00209 0.00333 0.01543 D144 -2.06796 -0.00005 0.00128 0.00135 0.00263 -2.06533 D145 2.09186 0.00008 0.00171 0.00222 0.00393 2.09579 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.326343 0.001800 NO RMS Displacement 0.077095 0.001200 NO Predicted change in Energy=-4.692033D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045790 1.612091 0.545589 2 6 0 -0.002459 0.734575 1.754194 3 6 0 1.083889 0.253508 2.567337 4 6 0 2.481311 0.396635 2.531286 5 6 0 3.248444 -0.223907 3.509363 6 6 0 2.648434 -0.992455 4.526699 7 6 0 1.268773 -1.161298 4.584261 8 6 0 0.499376 -0.534344 3.601117 9 7 0 -0.869824 -0.548626 3.391636 10 6 0 -1.158250 0.240895 2.294305 11 6 0 -2.546600 0.514466 1.813760 12 7 0 -2.494824 1.001291 0.402499 13 6 0 -1.225441 1.200014 -0.347110 14 1 0 -0.951555 0.241048 -0.819066 15 6 0 -1.416355 2.234537 -1.469276 16 8 0 -0.541478 3.042478 -1.758786 17 7 0 -2.601959 2.163721 -2.130991 18 6 0 -2.832912 3.100185 -3.227513 19 1 0 -2.113360 2.940166 -4.037798 20 1 0 -3.844361 2.956253 -3.612264 21 1 0 -2.718925 4.130341 -2.876571 22 6 0 -3.579086 1.138328 -1.796333 23 6 0 -3.647444 0.805703 -0.308568 24 8 0 -4.678021 0.346113 0.168478 25 1 0 -4.575630 1.472109 -2.090019 26 1 0 -3.382866 0.197893 -2.339668 27 1 0 -3.127131 -0.415898 1.797143 28 6 0 -3.286024 1.489869 2.734225 29 6 0 -2.663212 2.686518 3.151095 30 6 0 -3.375318 3.506758 3.998784 31 6 0 -4.653410 3.180565 4.447609 32 6 0 -5.280765 2.014704 4.059651 33 6 0 -4.569791 1.172234 3.185280 34 1 0 -5.043849 0.266005 2.823769 35 1 0 -6.278845 1.767287 4.404618 36 8 0 -5.118341 4.165783 5.283676 37 6 0 -4.082553 5.154635 5.347360 38 8 0 -2.987499 4.710364 4.538518 39 1 0 -4.463153 6.106689 4.957691 40 1 0 -3.748065 5.265756 6.385768 41 1 0 -1.660036 2.949270 2.832586 42 1 0 -1.552912 -0.858991 4.066728 43 1 0 0.807925 -1.759611 5.366070 44 1 0 3.274260 -1.464537 5.279156 45 1 0 4.329559 -0.115481 3.492692 46 1 0 2.955143 0.989286 1.752754 47 1 0 -0.143496 2.672440 0.811606 48 1 0 0.864147 1.540468 -0.058103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494202 0.000000 3 C 2.685031 1.439714 0.000000 4 C 3.436069 2.624345 1.405195 0.000000 5 C 4.796543 3.816762 2.408451 1.389317 0.000000 6 C 5.467334 4.206738 2.799880 2.437042 1.409131 7 C 5.072538 3.635883 2.470595 2.848176 2.439919 8 C 3.773678 2.296327 1.425155 2.437073 2.768062 9 N 3.667113 2.253917 2.267131 3.586618 4.132727 10 C 2.485107 1.367952 2.258737 3.650591 4.594710 11 C 3.011160 2.554339 3.717045 5.080218 6.082992 12 N 2.528106 2.847824 4.248869 5.446032 6.643707 13 C 1.535674 2.475440 3.837041 4.761365 6.075820 14 H 2.135990 2.786759 3.951065 4.799337 6.049089 15 C 2.515068 3.826193 5.144895 5.879981 7.251975 16 O 2.757146 4.237687 5.397732 5.877283 7.265410 17 N 3.741975 4.888203 6.269663 7.120327 8.470040 18 C 4.921257 6.198789 7.551503 8.289386 9.665298 19 H 5.200582 6.547343 7.814623 8.410315 9.783656 20 H 5.789961 6.963831 8.353439 9.181991 10.542242 21 H 5.019802 6.352512 7.689432 8.380211 9.764688 22 C 4.265352 5.055841 6.447314 7.483769 8.753357 23 C 3.788371 4.188790 5.564284 6.767107 7.949212 24 O 4.816895 4.952402 6.242011 7.539327 8.620631 25 H 5.242658 6.019620 7.430081 8.503735 9.769631 26 H 4.632574 5.336187 6.635789 7.625894 8.852308 27 H 3.895355 3.330016 4.332896 5.714350 6.604280 28 C 3.912057 3.508950 4.544511 5.873543 6.799790 29 C 3.846291 3.583437 4.505672 5.665143 6.598986 30 C 5.157526 4.909110 5.702386 6.791651 7.617849 31 C 6.238272 5.904972 6.709671 7.894733 8.655058 32 C 6.317887 5.900371 6.770349 8.074891 8.835248 33 C 5.256237 4.806253 5.761077 7.123714 7.948524 34 H 5.655320 5.174858 6.133113 7.531974 8.334997 35 H 7.332610 6.890883 7.738022 9.062472 9.774230 36 O 7.396051 7.099484 7.819977 8.918342 9.613566 37 C 7.204310 7.006778 7.644717 8.582141 9.276339 38 O 5.847771 5.698230 6.350222 7.248801 8.018302 39 H 7.692929 7.682435 8.410898 9.312237 10.081807 40 H 7.820729 7.484159 7.940455 8.796050 9.346723 41 H 3.102288 2.969068 3.855725 4.874165 5.883898 42 H 4.558080 3.207986 3.230874 4.495457 4.875142 43 H 5.944262 4.463556 3.458571 3.935177 3.429560 44 H 6.549430 5.291345 3.886305 3.412260 2.161479 45 H 5.551000 4.744612 3.395115 2.145364 1.086666 46 H 3.294046 2.968550 2.169449 1.087136 2.154887 47 H 1.097566 2.159557 3.231145 3.876364 5.212675 48 H 1.094331 2.164461 2.932147 3.260139 4.639473 6 7 8 9 10 6 C 0.000000 7 C 1.391145 0.000000 8 C 2.384327 1.397002 0.000000 9 N 3.723371 2.524148 1.385206 0.000000 10 C 4.582093 3.619459 2.248661 1.382269 0.000000 11 C 6.051382 5.004092 3.684103 2.536027 1.494416 12 N 6.887464 6.027321 4.642690 3.738691 2.437943 13 C 6.600594 6.009603 4.644512 4.142756 2.810960 14 H 6.561910 6.007694 4.716403 4.284890 3.120225 15 C 7.930177 7.442239 6.086511 5.627891 4.266822 16 O 8.121795 7.821956 6.527296 6.287343 4.965564 17 N 9.047260 8.434034 7.053715 6.391911 5.036348 18 C 10.340342 9.798361 8.422834 7.809012 6.439760 19 H 10.558920 10.129202 8.789290 8.301478 6.949376 20 H 11.135142 10.501494 9.115107 8.377748 7.033912 21 H 10.481412 9.978336 8.606810 8.037557 6.655934 22 C 9.127046 8.336786 6.968798 6.091054 4.837267 23 C 8.139488 7.209581 5.854697 4.820880 3.645551 24 O 8.629183 7.558822 6.274046 5.068695 4.113271 25 H 10.101590 9.254074 7.884831 6.918447 5.693564 26 H 9.216318 8.451387 7.134487 6.302422 5.140474 27 H 6.414050 5.258101 4.052148 2.766850 2.134254 28 C 6.677776 5.585472 4.379291 3.228881 2.506171 29 C 6.606112 5.685082 4.536346 3.706785 2.996677 30 C 7.537055 6.610682 5.612655 4.805441 4.299594 31 C 8.410546 7.344570 6.408455 5.416407 5.049210 32 C 8.493134 7.297853 6.333871 5.145221 4.822653 33 C 7.654283 6.441378 5.364865 4.085792 3.646895 34 H 7.978402 6.707140 5.654394 4.290522 3.921587 35 H 9.344913 8.097866 7.203291 5.970519 5.744893 36 O 9.354315 8.346388 7.515380 6.622337 6.326405 37 C 9.152398 8.313244 7.510521 6.831813 6.482094 38 O 8.017856 7.252197 6.367415 5.784190 5.325298 39 H 10.057747 9.263805 8.400614 7.723844 7.240412 40 H 9.139832 8.349917 7.709487 7.145357 6.978283 41 H 6.080306 5.342571 4.170044 3.629359 2.806570 42 H 4.228557 2.884639 2.129337 1.009300 2.122968 43 H 2.163456 1.087008 2.170609 2.860021 4.159761 44 H 1.086605 2.144017 3.373582 4.644896 5.609365 45 H 2.159731 3.413746 3.854543 5.218372 5.628426 46 H 3.422885 3.935262 3.430552 4.436382 4.215848 47 H 5.918466 5.561023 4.298618 4.190390 3.023331 48 H 5.533515 5.386539 4.222297 4.389951 3.363451 11 12 13 14 15 11 C 0.000000 12 N 1.493766 0.000000 13 C 2.623889 1.487527 0.000000 14 H 3.090420 2.109945 1.103345 0.000000 15 C 3.874845 2.487475 1.538162 2.147745 0.000000 16 O 4.813985 3.557128 2.419775 2.983161 1.225559 17 N 4.275999 2.789497 2.450666 2.853357 1.359610 18 C 5.672949 4.206738 3.806749 4.185067 2.418136 19 H 6.349208 4.860142 4.175847 4.358355 2.753367 20 H 6.090012 4.664916 4.539200 4.852073 3.317903 21 H 5.924816 4.538003 4.149154 4.741679 2.696524 22 C 3.806311 2.455456 2.764723 2.943481 2.446640 23 C 2.408517 1.368358 2.454193 2.801296 2.892502 24 O 2.697824 2.291369 3.593784 3.856531 4.109362 25 H 4.502614 3.280863 3.786229 4.032957 3.308721 26 H 4.248591 2.992248 3.103065 2.867990 2.961869 27 H 1.096754 2.086449 3.290200 3.465438 4.541042 28 C 1.531475 2.510310 3.718151 4.431160 4.660432 29 C 2.553404 3.228487 4.063781 4.967119 4.806951 30 C 3.796699 4.470560 5.369342 6.304853 5.946072 31 C 4.299290 5.076578 6.217948 7.076889 6.810509 32 C 3.843228 4.707785 6.043915 6.759423 6.749151 33 C 2.531211 3.475425 4.864486 5.476634 5.721673 34 H 2.705200 3.591758 5.050454 5.478845 5.955172 35 H 4.712936 5.560803 6.959714 7.615531 7.639685 36 O 5.655642 6.381437 7.460308 8.367144 7.939570 37 C 6.031306 6.650023 7.498607 8.483590 7.880490 38 O 5.022376 5.577330 6.268713 7.267982 6.685193 39 H 6.695554 7.119634 7.918280 8.950307 8.098300 40 H 6.702353 7.453575 8.259875 9.218340 8.736526 41 H 2.784291 3.224410 3.655029 4.601193 4.367636 42 H 2.819515 4.215973 4.881466 5.044077 6.343178 43 H 5.389172 6.570219 6.747918 6.734562 8.223296 44 H 7.057466 7.946346 7.681277 7.612808 9.012566 45 H 7.106138 7.574211 6.879872 6.827045 7.947279 46 H 5.522531 5.614756 4.683068 4.736710 5.571546 47 H 3.381726 2.913563 2.163624 3.037058 2.648463 48 H 4.023648 3.433009 2.136777 2.358884 2.770168 16 17 18 19 20 16 O 0.000000 17 N 2.270756 0.000000 18 C 2.722345 1.460365 0.000000 19 H 2.770410 2.116012 1.095410 0.000000 20 H 3.788384 2.089459 1.091685 1.782611 0.000000 21 H 2.678463 2.106457 1.094246 1.769653 1.785029 22 C 3.585284 1.455405 2.540460 3.227869 2.583181 23 C 4.093082 2.501695 3.801099 4.562510 3.946903 24 O 5.300540 3.591837 4.745745 5.567707 4.669243 25 H 4.341677 2.091741 2.642269 3.465805 2.248259 26 H 4.062337 2.125522 3.084480 3.466317 3.072626 27 H 5.593801 4.728687 6.139754 6.807160 6.414632 28 C 5.489106 4.959068 6.191991 7.024158 6.537579 29 C 5.360541 5.308249 6.394260 7.214350 6.871018 30 C 6.433959 6.322656 7.258022 8.154766 7.645332 31 C 7.446234 6.965658 7.888483 8.860686 8.103482 32 C 7.574390 6.747019 7.763570 8.744004 7.861809 33 C 6.645969 5.754837 6.917923 7.831506 7.065095 34 H 6.998569 5.840702 7.038383 7.925907 7.078045 35 H 8.516517 7.509384 8.479417 9.486902 8.462314 36 O 8.473828 8.081937 8.876881 9.870254 9.067730 37 C 8.215700 8.189228 8.905662 9.841889 9.228460 38 O 6.958513 7.149572 7.932706 8.800620 8.381310 39 H 8.359426 8.322287 8.870982 9.821773 9.151627 40 H 9.030998 9.136266 9.896584 10.804228 10.261759 41 H 4.726580 5.112866 6.174400 6.885329 6.804955 42 H 7.083861 6.974885 8.397585 8.968335 8.875457 43 H 8.697387 9.122816 10.522500 10.911212 11.157671 44 H 9.187256 10.129387 11.423557 11.628993 12.217835 45 H 7.828009 9.212302 10.334537 10.370943 11.257393 46 H 5.364035 6.880710 7.922156 7.938901 8.881758 47 H 2.627211 3.868038 4.871387 5.241065 5.774736 48 H 2.669108 4.086466 5.113329 5.163591 6.066840 21 22 23 24 25 21 H 0.000000 22 C 3.295289 0.000000 23 C 4.302325 1.526027 0.000000 24 O 5.237439 2.386576 1.225106 0.000000 25 H 3.336497 1.091220 2.116410 2.525700 0.000000 26 H 4.024081 1.103691 2.136540 2.826693 1.763132 27 H 6.532880 3.941187 2.489388 2.374546 4.557713 28 C 6.226936 4.553616 3.139633 3.135106 4.993669 29 C 6.198426 5.264291 4.058995 4.293361 5.709764 30 C 6.934711 6.263734 5.091467 5.134000 6.531008 31 C 7.634652 6.656704 5.410467 5.132804 6.757621 32 C 7.690911 6.160868 4.817754 4.276532 6.213700 33 C 6.994436 5.079283 3.632085 3.129742 5.283819 34 H 7.268579 4.924614 3.471708 2.681570 5.081263 35 H 8.442320 6.792355 5.482978 4.746289 6.720743 36 O 8.505767 7.852471 6.687814 6.399141 7.869040 37 C 8.398910 8.210758 7.147870 7.092058 8.313767 38 O 7.442587 7.296558 6.259085 6.403265 7.546254 39 H 8.265830 8.431075 7.516603 7.494463 8.435769 40 H 9.388249 9.165751 8.044646 7.982631 9.322852 41 H 5.925423 5.328147 4.290864 4.793968 5.908869 42 H 8.629161 6.516913 5.128498 5.139546 7.244059 43 H 10.727131 8.885040 7.657197 7.845039 9.747818 44 H 11.564463 10.188513 9.180775 9.624773 11.160170 45 H 10.405558 9.596483 8.884297 9.612490 10.629651 46 H 7.968182 7.437364 6.919315 7.822327 8.468327 47 H 4.728738 4.578004 4.125184 5.136860 5.431761 48 H 5.243054 4.788056 4.577889 5.673927 5.807282 26 27 28 29 30 26 H 0.000000 27 H 4.189910 0.000000 28 C 5.236695 2.129629 0.000000 29 C 6.071214 3.416635 1.411965 0.000000 30 C 7.150149 4.505115 2.382211 1.377848 0.000000 31 C 7.521817 4.721128 2.768371 2.426091 1.393329 32 C 6.917666 3.957892 2.451774 2.851033 2.420880 33 C 5.734386 2.555456 1.397282 2.435008 2.745643 34 H 5.424443 2.278763 2.143783 3.410785 3.829770 35 H 7.505671 4.636651 3.438627 3.935620 3.408949 36 O 8.767633 6.092013 4.125239 3.572643 2.263490 37 C 9.173290 6.674408 4.570935 3.595791 2.243732 38 O 8.235785 5.814912 3.703536 2.475087 1.374912 39 H 9.451579 7.370086 5.257801 4.266281 2.977000 40 H 10.097021 7.329545 5.273004 4.276971 2.988428 41 H 6.106589 3.814298 2.187091 1.084828 2.147791 42 H 6.745936 2.797412 3.208798 3.826458 4.731336 43 H 8.987378 5.479733 5.852021 6.059948 6.863209 44 H 10.253169 7.362191 7.631678 7.550727 8.400596 45 H 9.674509 7.652931 7.819816 7.541004 8.528885 46 H 7.585815 6.242642 6.337669 6.033397 7.173357 47 H 5.152420 4.405813 3.869163 3.438368 4.615069 48 H 5.004515 4.816597 5.002358 4.904554 6.188514 31 32 33 34 35 31 C 0.000000 32 C 1.379607 0.000000 33 C 2.373575 1.407041 0.000000 34 H 3.359160 2.154410 1.084746 0.000000 35 H 2.154354 1.084612 2.182142 2.505624 0.000000 36 O 1.373253 2.480273 3.696688 4.611394 2.805760 37 C 2.243298 3.599038 4.557577 5.584918 4.145671 38 O 2.263584 3.571409 4.105272 5.188571 4.417306 39 H 2.976338 4.268408 5.244203 6.245353 4.736353 40 H 2.987329 4.281276 5.260729 6.274105 4.750693 41 H 3.409118 3.935579 3.427670 4.318586 5.020137 42 H 5.106483 4.706916 3.742243 3.872622 5.417190 43 H 7.421260 7.281781 6.501645 6.694003 7.974066 44 H 9.225855 9.315619 8.536159 8.843904 10.122812 45 H 9.616107 9.859891 8.997285 9.404986 10.812709 46 H 8.363853 8.614142 7.662260 8.102721 9.638684 47 H 5.815327 6.113423 5.241853 5.818349 7.167395 48 H 7.309911 7.412202 6.338991 6.695809 8.425537 36 37 38 39 40 36 O 0.000000 37 C 1.433437 0.000000 38 O 2.322136 1.432042 0.000000 39 H 2.074284 1.096861 2.074364 0.000000 40 H 2.074175 1.096595 2.073464 1.804972 0.000000 41 H 4.409945 4.129929 2.788156 4.726821 4.727692 42 H 6.280254 6.648519 5.770471 7.601580 6.907182 43 H 8.380794 8.468998 7.546566 9.477855 8.435200 44 H 10.106249 9.896504 8.825393 10.830253 9.789508 45 H 10.526141 10.098393 8.827336 10.870760 10.127962 46 H 9.366893 8.933112 7.544660 9.565070 9.202500 47 H 6.854090 6.500040 5.111884 6.902429 7.126674 48 H 8.439019 8.170133 6.783240 8.624889 8.756355 41 42 43 44 45 41 H 0.000000 42 H 4.004677 0.000000 43 H 5.889222 2.841295 0.000000 44 H 7.057951 5.013807 2.485444 0.000000 45 H 6.760450 5.956995 4.314466 2.474885 0.000000 46 H 5.129079 5.393809 5.022254 4.307968 2.477279 47 H 2.541827 5.005325 6.425840 6.982452 5.913455 48 H 4.088069 5.349188 6.349436 6.582175 5.230620 46 47 48 46 H 0.000000 47 H 3.649703 0.000000 48 H 2.820509 1.747313 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.220918 1.630371 1.002869 2 6 0 1.933796 0.588254 0.203846 3 6 0 3.266553 0.048932 0.279119 4 6 0 4.387025 0.298157 1.089677 5 6 0 5.548170 -0.435181 0.879535 6 6 0 5.617738 -1.415061 -0.130736 7 6 0 4.529231 -1.678494 -0.955987 8 6 0 3.362033 -0.941539 -0.741135 9 7 0 2.151618 -0.965576 -1.414272 10 6 0 1.294657 -0.060250 -0.817054 11 6 0 -0.126454 0.134496 -1.236336 12 7 0 -0.618778 1.447462 -0.721481 13 6 0 0.210289 2.362552 0.107974 14 1 0 0.791805 3.009336 -0.570908 15 6 0 -0.683694 3.272554 0.967411 16 8 0 -0.377724 3.583427 2.112722 17 7 0 -1.809212 3.728520 0.355985 18 6 0 -2.685815 4.621172 1.109247 19 1 0 -2.171965 5.555533 1.359947 20 1 0 -3.567553 4.847182 0.506557 21 1 0 -2.995333 4.147156 2.045667 22 6 0 -2.090714 3.388332 -1.030822 23 6 0 -1.668272 1.975385 -1.423096 24 8 0 -2.230057 1.404418 -2.350070 25 1 0 -3.164102 3.458011 -1.214518 26 1 0 -1.599924 4.088911 -1.728280 27 1 0 -0.189950 0.189500 -2.329868 28 6 0 -1.016066 -1.030208 -0.791960 29 6 0 -0.954044 -1.507315 0.535507 30 6 0 -1.763323 -2.573724 0.861550 31 6 0 -2.605654 -3.178384 -0.069165 32 6 0 -2.679705 -2.734742 -1.373394 33 6 0 -1.866782 -1.639253 -1.718105 34 1 0 -1.925804 -1.233684 -2.722447 35 1 0 -3.342133 -3.202615 -2.093579 36 8 0 -3.283458 -4.216083 0.522091 37 6 0 -2.847662 -4.248962 1.887280 38 8 0 -1.878791 -3.211146 2.074291 39 1 0 -3.705314 -4.072793 2.547964 40 1 0 -2.386994 -5.221207 2.099519 41 1 0 -0.288681 -1.066623 1.270309 42 1 0 1.860292 -1.693026 -2.050379 43 1 0 4.586522 -2.430347 -1.738942 44 1 0 6.539040 -1.974015 -0.270316 45 1 0 6.418553 -0.252967 1.504094 46 1 0 4.344217 1.049830 1.873909 47 1 0 0.697576 1.199097 1.865868 48 1 0 1.901244 2.382412 1.414147 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1669798 0.1508460 0.0974284 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2730.9347159196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/385260/Gau-25353.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.000155 -0.009758 0.004430 Ang= -1.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -1314.93859645 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 0.000093034 0.000695919 0.000312959 2 6 -0.001029040 -0.000545119 0.000512504 3 6 0.000212637 -0.000679508 0.000478575 4 6 -0.000479371 0.000416466 -0.000394142 5 6 0.000281069 -0.000073017 0.000215916 6 6 0.000111941 -0.000035911 0.000079926 7 6 -0.000058361 0.000114345 0.000322769 8 6 0.000337871 -0.000012506 -0.001046135 9 7 -0.000084946 0.000502536 0.002105782 10 6 0.001631974 -0.000267612 -0.001793501 11 6 0.001193267 0.000765892 -0.000055185 12 7 -0.000989222 0.000404923 0.000405427 13 6 0.000086675 -0.001041745 0.001433207 14 1 -0.000116335 0.000291765 -0.000534014 15 6 -0.000405001 -0.000919682 -0.000811310 16 8 0.000473389 0.000591283 -0.000272230 17 7 -0.000565738 0.001372401 0.001726760 18 6 0.000182664 -0.000535267 -0.000729826 19 1 -0.000067040 -0.000074617 -0.000140639 20 1 -0.000125023 0.000109454 0.000149073 21 1 0.000124263 -0.000252198 0.000031691 22 6 0.000412523 0.000211201 -0.001534745 23 6 0.002197402 -0.000786948 -0.000906060 24 8 -0.001116298 -0.000162292 0.000052785 25 1 -0.000192485 0.000176988 0.000344415 26 1 -0.000372627 0.000120071 -0.000096607 27 1 -0.000043930 0.000123703 0.000060487 28 6 -0.001792710 -0.000715047 0.000934936 29 6 0.000638454 0.000773991 0.000062001 30 6 0.000272315 -0.000018707 -0.000352536 31 6 -0.000240431 0.000012787 0.000094786 32 6 -0.000031846 0.000307597 -0.000131923 33 6 0.000048824 -0.000064812 -0.000159745 34 1 0.000137581 0.000030733 0.000036528 35 1 0.000067108 -0.000080706 0.000031819 36 8 -0.000003289 0.000059993 0.000200311 37 6 0.000147569 -0.000113280 -0.000167480 38 8 -0.000099949 0.000183239 0.000223713 39 1 0.000003036 -0.000008211 0.000007708 40 1 -0.000066174 0.000029222 -0.000026472 41 1 -0.000199893 -0.000208712 0.000025801 42 1 -0.000147174 -0.000800407 -0.000450370 43 1 0.000007363 0.000002999 -0.000008773 44 1 -0.000036779 0.000015236 -0.000039694 45 1 -0.000069619 -0.000048421 0.000023259 46 1 -0.000057334 -0.000026952 0.000029550 47 1 0.000134693 0.000213324 -0.000565515 48 1 -0.000405038 -0.000054390 0.000314215 ------------------------------------------------------------------- Cartesian Forces: Max 0.002197402 RMS 0.000585437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001252731 RMS 0.000268684 Search for a local minimum. Step number 12 out of a maximum of 288 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 11 12 DE= -5.82D-04 DEPred=-4.69D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.58D-01 DXNew= 5.0454D+00 1.3745D+00 Trust test= 1.24D+00 RLast= 4.58D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00122 0.00367 0.00574 0.00876 0.00963 Eigenvalues --- 0.01011 0.01253 0.01265 0.01449 0.01730 Eigenvalues --- 0.01807 0.01893 0.02232 0.02539 0.02589 Eigenvalues --- 0.02725 0.02798 0.02804 0.02810 0.02815 Eigenvalues --- 0.02818 0.02819 0.02825 0.02860 0.02864 Eigenvalues --- 0.02865 0.02868 0.02870 0.02891 0.03056 Eigenvalues --- 0.03106 0.03164 0.03567 0.03869 0.03982 Eigenvalues --- 0.04807 0.05258 0.05699 0.06118 0.06165 Eigenvalues --- 0.06686 0.06740 0.07062 0.07436 0.07510 Eigenvalues --- 0.07616 0.09240 0.09945 0.10048 0.10298 Eigenvalues --- 0.11670 0.11805 0.12075 0.15170 0.15812 Eigenvalues --- 0.15963 0.15974 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16038 0.16300 Eigenvalues --- 0.18507 0.19694 0.20801 0.21983 0.22192 Eigenvalues --- 0.22451 0.22508 0.22629 0.23385 0.23699 Eigenvalues --- 0.23802 0.23987 0.24417 0.24630 0.24724 Eigenvalues --- 0.24900 0.24999 0.25041 0.25077 0.26056 Eigenvalues --- 0.27989 0.28583 0.29415 0.30435 0.30678 Eigenvalues --- 0.31506 0.31696 0.31728 0.31759 0.31891 Eigenvalues --- 0.32057 0.32104 0.32139 0.32160 0.32180 Eigenvalues --- 0.32241 0.32848 0.33014 0.33251 0.33283 Eigenvalues --- 0.33335 0.33358 0.33378 0.33487 0.33642 Eigenvalues --- 0.35982 0.37300 0.37971 0.38055 0.39654 Eigenvalues --- 0.41827 0.43956 0.45431 0.48029 0.48790 Eigenvalues --- 0.50041 0.50693 0.51037 0.51512 0.52754 Eigenvalues --- 0.53093 0.54485 0.55851 0.55889 0.56508 Eigenvalues --- 0.56857 0.57069 0.57214 0.58955 0.63177 Eigenvalues --- 0.74036 1.00071 1.00616 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-5.26553465D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32967 -0.55870 0.22903 Iteration 1 RMS(Cart)= 0.03110045 RMS(Int)= 0.00048500 Iteration 2 RMS(Cart)= 0.00069936 RMS(Int)= 0.00008192 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00008192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82363 0.00031 0.00015 0.00087 0.00101 2.82464 R2 2.90200 0.00004 0.00066 -0.00057 0.00005 2.90205 R3 2.07410 0.00006 0.00017 -0.00037 -0.00020 2.07390 R4 2.06799 -0.00051 -0.00131 -0.00121 -0.00252 2.06547 R5 2.72067 0.00008 -0.00006 0.00003 -0.00005 2.72062 R6 2.58505 -0.00115 -0.00048 -0.00186 -0.00231 2.58274 R7 2.65543 -0.00031 0.00032 -0.00013 0.00019 2.65562 R8 2.69315 -0.00045 -0.00016 -0.00033 -0.00048 2.69267 R9 2.62543 0.00035 -0.00024 0.00045 0.00020 2.62563 R10 2.05439 -0.00006 -0.00021 -0.00030 -0.00051 2.05388 R11 2.66287 0.00004 0.00027 0.00042 0.00068 2.66356 R12 2.05350 -0.00007 -0.00026 -0.00030 -0.00056 2.05295 R13 2.62888 0.00011 -0.00014 0.00022 0.00008 2.62897 R14 2.05339 -0.00006 -0.00029 -0.00034 -0.00063 2.05276 R15 2.63995 0.00020 0.00007 0.00047 0.00055 2.64050 R16 2.05415 -0.00002 -0.00019 -0.00021 -0.00040 2.05375 R17 2.61766 0.00019 0.00009 0.00063 0.00075 2.61841 R18 2.61211 0.00125 0.00045 0.00185 0.00231 2.61442 R19 1.90730 0.00004 -0.00065 -0.00089 -0.00154 1.90576 R20 2.82404 0.00074 0.00074 0.00160 0.00239 2.82643 R21 2.82281 0.00066 0.00230 0.00186 0.00417 2.82698 R22 2.07257 -0.00008 -0.00054 -0.00006 -0.00061 2.07196 R23 2.89407 0.00113 0.00082 0.00270 0.00352 2.89759 R24 2.81102 -0.00003 -0.00020 -0.00040 -0.00074 2.81028 R25 2.58582 0.00038 -0.00013 -0.00140 -0.00159 2.58423 R26 2.08502 -0.00005 0.00025 0.00005 0.00030 2.08532 R27 2.90671 0.00087 -0.00270 0.00303 0.00029 2.90699 R28 2.31597 0.00079 0.00021 0.00099 0.00119 2.31716 R29 2.56929 -0.00014 -0.00032 -0.00111 -0.00137 2.56792 R30 2.75969 0.00001 -0.00020 0.00016 -0.00005 2.75964 R31 2.75032 -0.00058 -0.00130 -0.00097 -0.00218 2.74814 R32 2.07002 0.00007 -0.00032 0.00020 -0.00012 2.06990 R33 2.06299 0.00006 -0.00001 -0.00027 -0.00028 2.06271 R34 2.06783 -0.00022 -0.00056 -0.00082 -0.00138 2.06644 R35 2.88377 0.00039 -0.00023 0.00046 0.00027 2.88405 R36 2.06211 0.00014 -0.00005 -0.00028 -0.00033 2.06178 R37 2.08567 -0.00012 -0.00009 0.00006 -0.00003 2.08565 R38 2.31512 0.00102 0.00027 0.00083 0.00110 2.31621 R39 2.66823 0.00070 0.00007 0.00116 0.00123 2.66945 R40 2.64048 -0.00029 0.00051 -0.00002 0.00049 2.64098 R41 2.60376 -0.00010 0.00015 0.00000 0.00015 2.60390 R42 2.05003 -0.00024 -0.00006 -0.00065 -0.00072 2.04931 R43 2.63301 0.00023 -0.00029 0.00034 0.00005 2.63306 R44 2.59821 0.00014 0.00030 0.00034 0.00064 2.59885 R45 2.60708 0.00013 0.00034 0.00048 0.00082 2.60790 R46 2.59507 0.00009 0.00013 0.00013 0.00026 2.59533 R47 2.65892 0.00022 -0.00019 0.00022 0.00003 2.65895 R48 2.04962 -0.00003 -0.00026 -0.00023 -0.00049 2.04913 R49 2.04987 -0.00010 -0.00059 -0.00053 -0.00112 2.04875 R50 2.70880 0.00000 -0.00006 -0.00009 -0.00015 2.70865 R51 2.70617 -0.00013 0.00014 -0.00033 -0.00019 2.70598 R52 2.07277 -0.00001 -0.00031 -0.00026 -0.00057 2.07220 R53 2.07227 -0.00004 -0.00035 -0.00036 -0.00072 2.07155 A1 1.91228 -0.00001 0.00004 -0.00733 -0.00742 1.90486 A2 1.95401 0.00046 -0.00277 0.00500 0.00227 1.95628 A3 1.96455 -0.00018 0.00180 0.00235 0.00417 1.96873 A4 1.90895 -0.00017 -0.00147 0.00044 -0.00098 1.90797 A5 1.87600 -0.00003 0.00086 -0.00083 0.00013 1.87613 A6 1.84518 -0.00010 0.00158 0.00045 0.00198 1.84716 A7 2.31170 -0.00033 0.00112 0.00328 0.00446 2.31616 A8 2.10227 0.00019 -0.00143 -0.00348 -0.00496 2.09731 A9 1.86915 0.00014 0.00031 0.00020 0.00051 1.86966 A10 2.34880 -0.00044 0.00014 -0.00067 -0.00052 2.34828 A11 1.85974 0.00020 -0.00002 -0.00004 -0.00007 1.85967 A12 2.07463 0.00024 -0.00014 0.00071 0.00058 2.07521 A13 2.07780 -0.00006 0.00003 -0.00031 -0.00028 2.07751 A14 2.10289 -0.00001 -0.00021 -0.00010 -0.00031 2.10258 A15 2.10248 0.00007 0.00018 0.00042 0.00059 2.10307 A16 2.11385 -0.00008 0.00008 -0.00015 -0.00008 2.11377 A17 2.08746 0.00007 0.00011 0.00032 0.00043 2.08789 A18 2.08188 0.00000 -0.00019 -0.00017 -0.00036 2.08152 A19 2.11572 -0.00004 -0.00014 0.00014 0.00000 2.11572 A20 2.08479 0.00002 -0.00022 -0.00018 -0.00040 2.08439 A21 2.08267 0.00002 0.00036 0.00004 0.00040 2.08307 A22 2.05174 -0.00003 0.00008 -0.00005 0.00003 2.05177 A23 2.11417 0.00001 0.00030 0.00010 0.00039 2.11456 A24 2.11728 0.00002 -0.00038 -0.00005 -0.00043 2.11685 A25 2.13259 -0.00002 0.00009 -0.00033 -0.00026 2.13233 A26 1.87696 0.00003 -0.00003 0.00057 0.00056 1.87752 A27 2.27337 0.00000 -0.00005 -0.00020 -0.00026 2.27312 A28 1.89696 -0.00045 0.00004 -0.00145 -0.00145 1.89551 A29 2.17851 0.00034 0.00133 0.00227 0.00354 2.18205 A30 2.17173 0.00019 0.00056 0.00178 0.00225 2.17398 A31 1.92120 0.00009 -0.00020 0.00076 0.00058 1.92177 A32 2.20422 -0.00013 0.00189 -0.00196 -0.00003 2.20419 A33 2.15758 0.00004 -0.00175 0.00113 -0.00060 2.15699 A34 1.90843 0.00011 0.00025 -0.00080 -0.00060 1.90784 A35 1.91913 -0.00013 -0.00071 0.00035 -0.00040 1.91873 A36 1.95183 0.00022 -0.00129 0.00223 0.00100 1.95283 A37 1.85510 -0.00005 0.00116 -0.00063 0.00057 1.85567 A38 1.95735 -0.00010 -0.00007 -0.00173 -0.00180 1.95555 A39 1.86902 -0.00007 0.00076 0.00051 0.00125 1.87027 A40 2.15222 -0.00040 -0.00228 -0.00594 -0.00822 2.14400 A41 1.99892 0.00117 0.00063 0.00060 0.00142 2.00035 A42 2.06694 -0.00078 0.00017 -0.00044 -0.00059 2.06635 A43 1.98059 0.00004 -0.00033 -0.00541 -0.00577 1.97483 A44 1.86627 0.00028 -0.00085 0.00088 0.00008 1.86635 A45 1.91661 -0.00021 -0.00241 -0.00008 -0.00232 1.91429 A46 1.88733 0.00001 0.00189 -0.00139 0.00063 1.88796 A47 1.93005 0.00015 0.00266 0.00713 0.00963 1.93968 A48 1.87896 -0.00028 -0.00119 -0.00123 -0.00247 1.87649 A49 2.12601 0.00007 -0.00231 -0.00034 -0.00257 2.12344 A50 2.01337 0.00021 0.00211 0.00395 0.00585 2.01923 A51 2.14345 -0.00027 0.00041 -0.00374 -0.00325 2.14020 A52 2.06002 0.00054 -0.00045 -0.00041 -0.00145 2.05858 A53 2.10626 -0.00004 0.00067 0.00239 0.00237 2.10863 A54 2.11562 -0.00052 -0.00077 -0.00399 -0.00533 2.11029 A55 1.93677 0.00014 0.00021 0.00230 0.00251 1.93928 A56 1.90351 -0.00005 0.00019 -0.00146 -0.00127 1.90224 A57 1.92454 -0.00023 -0.00079 -0.00129 -0.00207 1.92246 A58 1.90566 0.00002 0.00037 0.00046 0.00083 1.90649 A59 1.88214 0.00006 -0.00008 0.00019 0.00011 1.88224 A60 1.91099 0.00005 0.00011 -0.00019 -0.00009 1.91090 A61 1.99086 -0.00008 0.00039 0.00368 0.00396 1.99482 A62 1.91319 0.00016 -0.00060 -0.00078 -0.00135 1.91184 A63 1.94740 0.00008 0.00024 0.00296 0.00322 1.95063 A64 1.86309 -0.00010 0.00059 -0.00511 -0.00445 1.85864 A65 1.87778 -0.00004 -0.00035 -0.00020 -0.00056 1.87722 A66 1.86555 -0.00003 -0.00030 -0.00118 -0.00148 1.86406 A67 2.02387 0.00068 0.00116 0.00480 0.00568 2.02955 A68 2.16501 0.00017 0.00132 -0.00120 0.00028 2.16530 A69 2.09333 -0.00083 -0.00253 -0.00319 -0.00556 2.08778 A70 2.09932 -0.00088 -0.00200 -0.00335 -0.00535 2.09397 A71 2.08614 0.00081 0.00221 0.00309 0.00530 2.09143 A72 2.09741 0.00007 -0.00023 0.00039 0.00016 2.09758 A73 2.04676 0.00002 0.00021 0.00005 0.00026 2.04702 A74 2.12526 -0.00017 -0.00033 -0.00103 -0.00136 2.12389 A75 2.11107 0.00014 0.00009 0.00098 0.00107 2.11214 A76 2.13281 -0.00009 0.00001 -0.00025 -0.00024 2.13257 A77 2.23555 0.00016 -0.00007 0.00023 0.00016 2.23572 A78 1.91477 -0.00007 0.00006 0.00000 0.00006 1.91482 A79 2.12278 -0.00003 -0.00013 -0.00011 -0.00024 2.12254 A80 1.91635 -0.00003 -0.00002 0.00002 0.00000 1.91635 A81 2.24405 0.00006 0.00014 0.00009 0.00023 2.24428 A82 2.03864 0.00018 0.00023 0.00071 0.00094 2.03958 A83 2.11974 -0.00004 -0.00010 0.00001 -0.00009 2.11966 A84 2.12474 -0.00014 -0.00014 -0.00069 -0.00083 2.12391 A85 2.12791 -0.00016 -0.00010 -0.00079 -0.00088 2.12703 A86 2.07584 -0.00001 -0.00063 -0.00023 -0.00086 2.07498 A87 2.07887 0.00016 0.00068 0.00105 0.00172 2.08059 A88 1.85181 -0.00003 0.00010 -0.00031 -0.00022 1.85159 A89 1.88961 0.00011 -0.00007 0.00056 0.00049 1.89010 A90 1.90949 -0.00002 0.00018 -0.00006 0.00012 1.90961 A91 1.90962 -0.00006 0.00005 -0.00025 -0.00020 1.90942 A92 1.91130 -0.00002 0.00012 -0.00016 -0.00005 1.91125 A93 1.91032 0.00001 0.00008 0.00024 0.00032 1.91064 A94 1.93295 -0.00002 -0.00035 -0.00031 -0.00065 1.93230 A95 1.85211 0.00001 -0.00007 -0.00032 -0.00040 1.85171 D1 2.59030 -0.00010 -0.00106 -0.01885 -0.01982 2.57048 D2 -0.56494 -0.00011 -0.00028 -0.01898 -0.01915 -0.58409 D3 -1.57185 -0.00002 -0.00462 -0.02002 -0.02468 -1.59653 D4 1.55609 -0.00003 -0.00384 -0.02015 -0.02401 1.53209 D5 0.50399 0.00005 -0.00333 -0.01434 -0.01762 0.48636 D6 -2.65125 0.00005 -0.00255 -0.01447 -0.01695 -2.66820 D7 0.81183 0.00027 0.00422 0.03170 0.03591 0.84774 D8 -1.26758 0.00005 0.00243 0.03603 0.03847 -1.22912 D9 2.98178 0.00034 0.00560 0.03704 0.04254 3.02432 D10 -1.33610 -0.00018 0.00854 0.02995 0.03853 -1.29757 D11 2.86768 -0.00041 0.00676 0.03428 0.04109 2.90876 D12 0.83385 -0.00012 0.00992 0.03529 0.04516 0.87901 D13 2.95172 0.00003 0.00697 0.02964 0.03663 2.98835 D14 0.87231 -0.00019 0.00518 0.03397 0.03919 0.91150 D15 -1.16152 0.00009 0.00835 0.03498 0.04326 -1.11825 D16 -0.02227 0.00006 -0.00101 0.00089 -0.00010 -0.02236 D17 3.12568 0.00001 0.00022 0.00086 0.00111 3.12678 D18 3.13163 0.00006 -0.00169 0.00103 -0.00067 3.13097 D19 -0.00361 0.00001 -0.00046 0.00100 0.00054 -0.00307 D20 3.13270 0.00003 0.00117 -0.00026 0.00092 3.13363 D21 -0.02887 -0.00014 0.00191 -0.00368 -0.00176 -0.03063 D22 -0.01942 0.00003 0.00180 -0.00033 0.00148 -0.01794 D23 3.10219 -0.00015 0.00254 -0.00375 -0.00121 3.10099 D24 3.13920 -0.00004 0.00115 0.00022 0.00136 3.14056 D25 0.00392 -0.00005 0.00153 0.00006 0.00159 0.00551 D26 -0.00935 0.00002 -0.00020 0.00024 0.00004 -0.00931 D27 3.13856 0.00001 0.00018 0.00009 0.00026 3.13883 D28 -3.13921 0.00005 -0.00045 0.00033 -0.00012 -3.13933 D29 0.02494 -0.00004 -0.00103 -0.00130 -0.00232 0.02263 D30 0.00755 0.00001 0.00055 0.00031 0.00086 0.00842 D31 -3.11148 -0.00008 -0.00003 -0.00131 -0.00133 -3.11282 D32 0.00351 -0.00002 -0.00003 -0.00038 -0.00041 0.00310 D33 -3.13679 -0.00002 0.00008 -0.00069 -0.00061 -3.13740 D34 3.13879 -0.00002 -0.00041 -0.00023 -0.00064 3.13815 D35 -0.00151 -0.00002 -0.00030 -0.00053 -0.00084 -0.00235 D36 0.00470 0.00000 -0.00006 -0.00004 -0.00010 0.00461 D37 -3.13972 0.00001 0.00002 -0.00006 -0.00004 -3.13976 D38 -3.13818 0.00000 -0.00017 0.00027 0.00010 -3.13808 D39 0.00059 0.00001 -0.00009 0.00025 0.00016 0.00075 D40 -0.00654 0.00003 0.00038 0.00057 0.00095 -0.00559 D41 3.13482 0.00003 0.00029 0.00050 0.00079 3.13561 D42 3.13787 0.00001 0.00031 0.00059 0.00090 3.13877 D43 -0.00395 0.00002 0.00021 0.00052 0.00073 -0.00322 D44 0.00043 -0.00003 -0.00063 -0.00071 -0.00134 -0.00091 D45 3.11384 0.00008 0.00010 0.00133 0.00141 3.11525 D46 -3.14093 -0.00003 -0.00054 -0.00064 -0.00118 3.14108 D47 -0.02752 0.00008 0.00019 0.00140 0.00158 -0.02594 D48 -0.03713 0.00007 0.00213 0.00117 0.00330 -0.03384 D49 -2.90332 -0.00026 -0.00488 -0.00876 -0.01368 -2.91700 D50 3.12947 -0.00002 0.00148 -0.00064 0.00086 3.13033 D51 0.26328 -0.00036 -0.00553 -0.01056 -0.01612 0.24717 D52 0.03582 -0.00006 -0.00250 -0.00053 -0.00303 0.03279 D53 -3.08644 0.00011 -0.00320 0.00283 -0.00044 -3.08688 D54 2.90333 0.00030 0.00465 0.00945 0.01410 2.91743 D55 -0.21893 0.00047 0.00394 0.01280 0.01669 -0.20224 D56 0.34377 0.00025 -0.00619 0.01411 0.00788 0.35165 D57 2.37436 0.00018 -0.00504 0.01309 0.00799 2.38235 D58 -1.83484 0.00014 -0.00539 0.01536 0.00993 -1.82491 D59 -2.82036 0.00005 -0.00536 0.01024 0.00487 -2.81549 D60 -0.78977 -0.00002 -0.00422 0.00921 0.00498 -0.78479 D61 1.28421 -0.00006 -0.00456 0.01149 0.00692 1.29113 D62 -0.02680 -0.00010 0.00984 0.00031 0.01012 -0.01668 D63 2.72786 -0.00027 0.00601 -0.01606 -0.01018 2.71768 D64 -2.09766 0.00002 0.00989 0.00068 0.01058 -2.08707 D65 0.65701 -0.00015 0.00606 -0.01570 -0.00972 0.64729 D66 2.14859 0.00019 0.00832 0.00137 0.00970 2.15829 D67 -1.37993 0.00002 0.00448 -0.01501 -0.01060 -1.39053 D68 0.83656 0.00019 -0.01682 -0.00212 -0.01895 0.81761 D69 -2.27812 0.00008 -0.01669 -0.00762 -0.02432 -2.30245 D70 -1.31462 -0.00004 -0.01615 -0.00144 -0.01757 -1.33218 D71 1.85389 -0.00015 -0.01602 -0.00694 -0.02294 1.83094 D72 2.94001 0.00012 -0.01797 -0.00005 -0.01803 2.92198 D73 -0.17467 0.00000 -0.01785 -0.00555 -0.02341 -0.19808 D74 -0.54877 -0.00008 -0.00892 -0.02277 -0.03161 -0.58038 D75 1.51854 0.00030 -0.00874 -0.02589 -0.03458 1.48395 D76 -2.71142 0.00005 -0.00754 -0.02416 -0.03170 -2.74312 D77 2.99384 -0.00031 -0.00489 -0.00594 -0.01091 2.98292 D78 -1.22204 0.00008 -0.00471 -0.00906 -0.01389 -1.23593 D79 0.83119 -0.00017 -0.00351 -0.00734 -0.01100 0.82019 D80 -3.02019 -0.00028 -0.00340 -0.00724 -0.01060 -3.03080 D81 0.07400 0.00015 -0.00220 0.00275 0.00057 0.07457 D82 -0.24534 -0.00038 -0.00767 -0.02408 -0.03178 -0.27713 D83 2.84885 0.00005 -0.00648 -0.01410 -0.02061 2.82824 D84 0.28773 -0.00004 0.00844 0.04074 0.04928 0.33701 D85 -2.88160 0.00018 0.01469 0.03600 0.05083 -2.83077 D86 2.48672 -0.00003 0.00822 0.03883 0.04708 2.53380 D87 -0.68261 0.00018 0.01447 0.03410 0.04863 -0.63398 D88 -1.73811 -0.00010 0.01141 0.04042 0.05178 -1.68632 D89 1.37575 0.00011 0.01766 0.03569 0.05333 1.42908 D90 -3.11873 -0.00009 0.00349 0.01342 0.01696 -3.10177 D91 -0.03093 -0.00048 -0.01386 -0.02865 -0.04260 -0.07353 D92 -0.00518 0.00013 0.00973 0.00869 0.01854 0.01336 D93 3.08262 -0.00025 -0.00761 -0.03337 -0.04102 3.04160 D94 1.10069 -0.00005 -0.00271 0.00129 -0.00134 1.09936 D95 -3.08255 0.00004 -0.00200 0.00236 0.00044 -3.08211 D96 -0.98360 -0.00007 -0.00223 0.00041 -0.00173 -0.98534 D97 -1.98681 0.00032 0.01473 0.04338 0.05803 -1.92878 D98 0.11313 0.00041 0.01544 0.04445 0.05981 0.17295 D99 2.21208 0.00030 0.01521 0.04251 0.05764 2.26971 D100 0.63507 -0.00008 0.00219 -0.00391 -0.00178 0.63329 D101 2.72282 -0.00015 0.00279 -0.00857 -0.00583 2.71699 D102 -1.49733 -0.00003 0.00219 -0.00870 -0.00654 -1.50387 D103 -2.56204 -0.00044 -0.01575 -0.04721 -0.06298 -2.62502 D104 -0.47429 -0.00051 -0.01516 -0.05187 -0.06703 -0.54132 D105 1.58875 -0.00040 -0.01576 -0.05200 -0.06775 1.52100 D106 -0.48762 0.00038 0.00960 0.03156 0.04114 -0.44648 D107 2.69929 -0.00006 0.00837 0.02197 0.03034 2.72963 D108 -2.60339 0.00030 0.00969 0.03385 0.04352 -2.55987 D109 0.58352 -0.00014 0.00845 0.02426 0.03272 0.61624 D110 1.68255 0.00041 0.00990 0.03778 0.04764 1.73019 D111 -1.41372 -0.00004 0.00867 0.02818 0.03684 -1.37688 D112 -3.12097 -0.00014 -0.00065 -0.00546 -0.00609 -3.12706 D113 0.00573 -0.00012 -0.00247 -0.00608 -0.00854 -0.00280 D114 -0.00646 -0.00001 -0.00074 0.00012 -0.00062 -0.00708 D115 3.12024 0.00001 -0.00256 -0.00050 -0.00306 3.11718 D116 3.11234 0.00011 0.00006 0.00509 0.00516 3.11751 D117 -0.06575 0.00012 -0.00155 0.00596 0.00442 -0.06134 D118 -0.00237 0.00001 0.00020 -0.00034 -0.00014 -0.00251 D119 3.10272 0.00002 -0.00141 0.00052 -0.00089 3.10183 D120 0.01046 0.00001 0.00079 0.00035 0.00115 0.01161 D121 3.13961 -0.00001 0.00004 -0.00102 -0.00098 3.13863 D122 -3.11637 0.00000 0.00260 0.00099 0.00360 -3.11277 D123 0.01278 -0.00003 0.00185 -0.00038 0.00147 0.01425 D124 -0.00564 -0.00002 -0.00030 -0.00063 -0.00093 -0.00657 D125 3.13280 -0.00004 -0.00093 -0.00176 -0.00269 3.13011 D126 -3.13682 0.00000 0.00033 0.00051 0.00085 -3.13598 D127 0.00161 -0.00002 -0.00030 -0.00061 -0.00091 0.00070 D128 -3.14097 0.00002 0.00040 -0.00005 0.00035 -3.14062 D129 -0.01057 -0.00001 -0.00028 -0.00128 -0.00156 -0.01213 D130 -0.00340 0.00002 -0.00026 0.00039 0.00013 -0.00328 D131 -3.13315 -0.00005 -0.00015 -0.00207 -0.00222 -3.13537 D132 -3.14120 0.00004 0.00050 0.00175 0.00225 -3.13896 D133 0.01224 -0.00003 0.00061 -0.00071 -0.00010 0.01214 D134 0.00805 0.00003 0.00075 0.00223 0.00297 0.01103 D135 -3.13697 0.00002 0.00006 0.00100 0.00106 -3.13592 D136 0.00728 -0.00002 0.00030 0.00008 0.00039 0.00766 D137 -3.09775 -0.00002 0.00194 -0.00076 0.00119 -3.09656 D138 3.13699 0.00005 0.00019 0.00255 0.00275 3.13973 D139 0.03196 0.00004 0.00183 0.00171 0.00355 0.03551 D140 -0.01448 -0.00004 -0.00091 -0.00300 -0.00392 -0.01840 D141 2.06742 0.00000 -0.00071 -0.00290 -0.00362 2.06380 D142 -2.09528 -0.00008 -0.00099 -0.00348 -0.00447 -2.09975 D143 0.01543 0.00003 0.00073 0.00264 0.00338 0.01881 D144 -2.06533 -0.00001 0.00049 0.00248 0.00297 -2.06236 D145 2.09579 0.00003 0.00079 0.00281 0.00360 2.09939 Item Value Threshold Converged? Maximum Force 0.001253 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.187790 0.001800 NO RMS Displacement 0.031202 0.001200 NO Predicted change in Energy=-1.482278D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065483 1.642327 0.562532 2 6 0 -0.008880 0.752063 1.761889 3 6 0 1.081152 0.269242 2.568993 4 6 0 2.477615 0.422391 2.533060 5 6 0 3.249948 -0.205082 3.502740 6 6 0 2.655852 -0.989913 4.511582 7 6 0 1.277305 -1.168125 4.568647 8 6 0 0.502697 -0.534947 3.593204 9 7 0 -0.867202 -0.554601 3.386117 10 6 0 -1.160294 0.244939 2.295760 11 6 0 -2.551712 0.516193 1.818848 12 7 0 -2.503406 1.011271 0.407996 13 6 0 -1.230312 1.202579 -0.336450 14 1 0 -0.944062 0.234955 -0.783087 15 6 0 -1.406008 2.209300 -1.486256 16 8 0 -0.507470 2.977347 -1.812261 17 7 0 -2.602340 2.166315 -2.129299 18 6 0 -2.803281 3.065981 -3.261913 19 1 0 -2.103224 2.840792 -4.073694 20 1 0 -3.825707 2.954063 -3.627393 21 1 0 -2.637308 4.102053 -2.954046 22 6 0 -3.593984 1.157724 -1.791305 23 6 0 -3.650428 0.805102 -0.307502 24 8 0 -4.677491 0.330317 0.163700 25 1 0 -4.587663 1.517787 -2.062111 26 1 0 -3.431044 0.220160 -2.350348 27 1 0 -3.128402 -0.416109 1.798682 28 6 0 -3.294107 1.487387 2.744459 29 6 0 -2.659936 2.672600 3.178713 30 6 0 -3.371424 3.496724 4.023276 31 6 0 -4.659257 3.184548 4.453942 32 6 0 -5.297464 2.029917 4.048933 33 6 0 -4.587969 1.183859 3.176804 34 1 0 -5.068978 0.287786 2.801214 35 1 0 -6.301950 1.792412 4.381227 36 8 0 -5.120218 4.168550 5.293857 37 6 0 -4.072910 5.143725 5.375670 38 8 0 -2.973416 4.690501 4.578074 39 1 0 -4.436476 6.102497 4.987055 40 1 0 -3.750496 5.245225 6.418473 41 1 0 -1.648555 2.921170 2.876475 42 1 0 -1.548389 -0.887030 4.051335 43 1 0 0.820810 -1.778004 5.343755 44 1 0 3.285695 -1.466807 5.257141 45 1 0 4.330084 -0.089994 3.486428 46 1 0 2.945959 1.027919 1.761524 47 1 0 -0.196806 2.696736 0.837119 48 1 0 0.846654 1.601989 -0.038323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494735 0.000000 3 C 2.688126 1.439689 0.000000 4 C 3.440723 2.624128 1.405295 0.000000 5 C 4.801024 3.816629 2.408432 1.389425 0.000000 6 C 5.470772 4.206671 2.799786 2.437400 1.409493 7 C 5.074513 3.635834 2.470449 2.848526 2.440273 8 C 3.774696 2.296045 1.424900 2.437356 2.768463 9 N 3.666317 2.254374 2.267707 3.587481 4.133605 10 C 2.481005 1.366728 2.258169 3.649956 4.594513 11 C 3.004637 2.554383 3.717715 5.080652 6.083995 12 N 2.523010 2.850065 4.250832 5.447315 6.645151 13 C 1.535700 2.469390 3.828261 4.753052 6.065774 14 H 2.136185 2.760230 3.916518 4.768631 6.012626 15 C 2.513164 3.824389 5.137590 5.867748 7.238594 16 O 2.759940 4.239696 5.390077 5.858356 7.245362 17 N 3.735794 4.885436 6.264259 7.112299 8.461245 18 C 4.914134 6.196893 7.543874 8.273944 9.648936 19 H 5.204162 6.542408 7.802462 8.395353 9.764023 20 H 5.780606 6.961417 8.347498 9.170191 10.530142 21 H 5.003085 6.353826 7.682535 8.355279 9.741729 22 C 4.269158 5.063864 6.454340 7.490338 8.759199 23 C 3.782821 4.188802 5.563202 6.765218 7.946925 24 O 4.811554 4.952575 6.241084 7.537764 8.618592 25 H 5.230141 6.014529 7.425729 8.499038 9.765449 26 H 4.672733 5.376302 6.675495 7.668169 8.892420 27 H 3.891876 3.331275 4.333986 5.715752 6.605430 28 C 3.899850 3.506973 4.545059 5.872962 6.801772 29 C 3.825840 3.567064 4.488165 5.645772 6.581245 30 C 5.132717 4.894255 5.688323 6.773738 7.603743 31 C 6.214843 5.898316 6.708527 7.890136 8.657361 32 C 6.299115 5.901915 6.780630 8.082937 8.851656 33 C 5.243805 4.812118 5.774504 7.135595 7.966702 34 H 5.646365 5.186553 6.154540 7.552555 8.362989 35 H 7.314266 6.895360 7.753350 9.075982 9.797984 36 O 7.370047 7.090342 7.815784 8.909702 9.612307 37 C 7.175343 6.990167 7.629048 8.560421 9.259690 38 O 5.819967 5.677205 6.326410 7.218905 7.990829 39 H 7.653437 7.657182 8.385589 9.278489 10.053351 40 H 7.800784 7.474755 7.932448 8.783253 9.338821 41 H 3.081541 2.938683 3.818189 4.836023 5.844741 42 H 4.557237 3.209093 3.232459 4.497605 4.877505 43 H 5.945105 4.463114 3.458077 3.935320 3.429888 44 H 6.552593 5.290973 3.885874 3.412138 2.161285 45 H 5.556178 4.744439 3.395040 2.145481 1.086372 46 H 3.299070 2.967688 2.169124 1.086866 2.155118 47 H 1.097461 2.161543 3.244270 3.898896 5.235093 48 H 1.092999 2.166812 2.937566 3.265500 4.645476 6 7 8 9 10 6 C 0.000000 7 C 1.391189 0.000000 8 C 2.384635 1.397291 0.000000 9 N 3.723987 2.524619 1.385603 0.000000 10 C 4.582323 3.620035 2.248804 1.383489 0.000000 11 C 6.052924 5.005966 3.685464 2.537815 1.495683 12 N 6.889273 6.029474 4.644674 3.741433 2.440260 13 C 6.588831 5.997363 4.632979 4.132436 2.801876 14 H 6.518681 5.961893 4.673092 4.244004 3.086448 15 C 7.918821 7.434314 6.080704 5.627564 4.268810 16 O 8.107819 7.815775 6.525005 6.295013 4.976753 17 N 9.039449 8.428085 7.048767 6.390140 5.035110 18 C 10.328583 9.792677 8.419550 7.813662 6.445574 19 H 10.537080 10.108880 8.773128 8.288861 6.942444 20 H 11.126925 10.498011 9.112919 8.381694 7.037580 21 H 10.472882 9.984483 8.615561 8.063211 6.679773 22 C 9.132315 8.341944 6.974301 6.096974 4.843566 23 C 8.137248 7.207844 5.853178 4.820577 3.645755 24 O 8.626992 7.557015 6.272521 5.068071 4.113836 25 H 10.098044 9.250888 7.880867 6.915186 5.688413 26 H 9.252062 8.483418 7.167309 6.330921 5.171387 27 H 6.414567 5.258184 4.052075 2.766253 2.134835 28 C 6.682944 5.592604 4.384738 3.235940 2.509615 29 C 6.591520 5.673179 4.523539 3.697531 2.986983 30 C 7.529701 6.608247 5.607865 4.805240 4.295057 31 C 8.422604 7.362180 6.420380 5.431497 5.053889 32 C 8.519897 7.329746 6.358308 5.171681 4.834868 33 C 7.679834 6.470742 5.389115 4.112197 3.661525 34 H 8.014416 6.746763 5.687503 4.325118 3.941463 35 H 9.380860 8.139105 7.234694 6.002933 5.760250 36 O 9.364238 8.362676 7.525442 6.635946 6.329637 37 C 9.145730 8.313575 7.507374 6.834164 6.478215 38 O 7.997511 7.238247 6.352845 5.776503 5.315956 39 H 10.041387 9.256582 8.390108 7.721378 7.231004 40 H 9.140813 8.356536 7.712469 7.151681 6.979166 41 H 6.041362 5.305322 4.133561 3.598781 2.781697 42 H 4.230609 2.886378 2.130915 1.008484 2.124621 43 H 2.163556 1.086799 2.170441 2.859798 4.160209 44 H 1.086274 2.144030 3.373741 4.645364 5.609516 45 H 2.159594 3.413652 3.854643 5.218975 5.627976 46 H 3.423248 3.935347 3.430326 4.436650 4.214235 47 H 5.935546 5.570858 4.304542 4.185452 3.011188 48 H 5.540106 5.392881 4.227622 4.394880 3.364130 11 12 13 14 15 11 C 0.000000 12 N 1.495974 0.000000 13 C 2.619644 1.487134 0.000000 14 H 3.071433 2.110189 1.103503 0.000000 15 C 3.886253 2.495546 1.538315 2.146131 0.000000 16 O 4.839541 3.574738 2.418743 2.961506 1.226191 17 N 4.279408 2.789584 2.454701 2.879639 1.358883 18 C 5.690241 4.216633 3.808522 4.197140 2.416451 19 H 6.350351 4.857247 4.172855 4.354553 2.753131 20 H 6.101460 4.669827 4.542475 4.877243 3.315733 21 H 5.970447 4.568828 4.151915 4.747061 2.693143 22 C 3.811968 2.459215 2.775890 2.981626 2.446653 23 C 2.410812 1.367517 2.452710 2.806361 2.898043 24 O 2.700556 2.291293 3.590826 3.852790 4.117710 25 H 4.495568 3.271409 3.788016 4.069077 3.306468 26 H 4.271189 3.015764 3.140725 2.939660 2.967172 27 H 1.096433 2.088550 3.283547 3.443945 4.544253 28 C 1.533337 2.512161 3.719189 4.419828 4.688819 29 C 2.551672 3.234406 4.069540 4.958043 4.852722 30 C 3.796708 4.472268 5.371654 6.295423 5.989596 31 C 4.301811 5.073510 6.215603 7.066063 6.842564 32 C 3.847570 4.701151 6.038030 6.747031 6.768599 33 C 2.536959 3.470084 4.859749 5.464358 5.737642 34 H 2.711796 3.582329 5.041541 5.464882 5.957513 35 H 4.717924 5.552088 6.951683 7.602814 7.653196 36 O 5.657969 6.378695 7.458465 8.357194 7.975208 37 C 6.031506 6.649684 7.499420 8.474432 7.925228 38 O 5.021554 5.580967 6.273480 7.260318 6.737153 39 H 6.693031 7.115133 7.913810 8.939773 8.139071 40 H 6.705025 7.457039 8.265790 9.210936 8.786250 41 H 2.778161 3.236027 3.667611 4.593959 4.427077 42 H 2.821292 4.217763 4.870348 4.999570 6.346058 43 H 5.390938 6.572076 6.734664 6.686178 8.216225 44 H 7.058999 7.947878 7.668651 7.567774 8.999958 45 H 7.106856 7.575362 6.870454 6.793450 7.932029 46 H 5.521733 5.614970 4.676883 4.715517 5.557279 47 H 3.356209 2.888830 2.162846 3.040365 2.664175 48 H 4.022055 3.430896 2.135930 2.372787 2.745874 16 17 18 19 20 16 O 0.000000 17 N 2.268648 0.000000 18 C 2.716634 1.460340 0.000000 19 H 2.771130 2.117713 1.095344 0.000000 20 H 3.782320 2.088411 1.091538 1.782965 0.000000 21 H 2.665492 2.104403 1.093515 1.769079 1.784256 22 C 3.583021 1.454254 2.535616 3.203808 2.579098 23 C 4.106230 2.504063 3.815465 4.552151 3.958589 24 O 5.319799 3.596524 4.767741 5.557414 4.688493 25 H 4.340589 2.089644 2.649614 3.459661 2.256895 26 H 4.054492 2.126766 3.053480 3.405986 3.043161 27 H 5.605687 4.730189 6.151445 6.792878 6.425463 28 C 5.545180 4.969205 6.229718 7.052455 6.560048 29 C 5.443877 5.332413 6.454220 7.275687 6.910956 30 C 6.521156 6.341582 7.319994 8.221892 7.683332 31 C 7.519678 6.971855 7.936821 8.909100 8.127478 32 C 7.628582 6.741873 7.793771 8.765716 7.870585 33 C 6.690129 5.750014 6.941511 7.841499 7.071899 34 H 7.023193 5.824356 7.043668 7.910619 7.069776 35 H 8.563840 7.497591 8.501780 9.498110 8.462813 36 O 8.555309 8.090235 8.932248 9.930570 9.096122 37 C 8.310950 8.206832 8.974231 9.923389 9.268812 38 O 7.060607 7.176215 8.008334 8.889981 8.430380 39 H 8.451884 8.336671 8.940539 9.908581 9.192083 40 H 9.132659 9.157639 9.967758 10.889462 10.304101 41 H 4.825917 5.151435 6.247734 6.965490 6.858672 42 H 7.099202 6.973806 8.407417 8.956595 8.882738 43 H 8.694035 9.117134 10.519304 10.889058 11.156346 44 H 9.171426 10.120673 11.410350 11.604325 12.208648 45 H 7.802987 9.202490 10.314319 10.350478 11.242315 46 H 5.338387 6.871540 7.902049 7.926571 8.865997 47 H 2.682250 3.855849 4.871562 5.269845 5.759080 48 H 2.621472 4.072616 5.084962 5.149819 6.044873 21 22 23 24 25 21 H 0.000000 22 C 3.307004 0.000000 23 C 4.347470 1.526171 0.000000 24 O 5.301762 2.383408 1.225688 0.000000 25 H 3.358254 1.091045 2.113050 2.524359 0.000000 26 H 4.007938 1.103678 2.136236 2.808238 1.762011 27 H 6.575970 3.947369 2.489956 2.372760 4.557972 28 C 6.304033 4.557605 3.147530 3.148472 4.977683 29 C 6.297188 5.279050 4.077047 4.318231 5.702276 30 C 7.041901 6.271348 5.106693 5.160258 6.513629 31 C 7.733588 6.651762 5.417642 5.152974 6.726229 32 C 7.772509 6.145808 4.815748 4.285796 6.173407 33 C 7.064578 5.066635 3.628061 3.132944 5.249546 34 H 7.320155 4.901390 3.456011 2.666749 5.039493 35 H 8.518819 6.770233 5.476270 4.750171 6.673140 36 O 8.613778 7.848183 6.696886 6.422348 7.837118 37 C 8.516466 8.214810 7.162442 7.120326 8.290535 38 O 7.562544 7.309898 6.278815 6.434421 7.534186 39 H 8.384502 8.432481 7.530777 7.526015 8.410301 40 H 9.507373 9.172383 8.059990 8.008609 9.301341 41 H 6.030514 5.355615 4.315431 4.821423 5.915866 42 H 8.669029 6.519350 5.126533 5.136820 7.238408 43 H 10.741841 8.889206 7.655136 7.842786 9.744776 44 H 11.554989 10.193074 9.178052 9.622116 11.156568 45 H 10.372922 9.602194 8.881648 9.610077 10.625321 46 H 7.928415 7.443810 6.916852 7.820273 8.462601 47 H 4.722700 4.562673 4.100724 5.111748 5.392131 48 H 5.185533 4.794746 4.575067 5.672225 5.799536 26 27 28 29 30 26 H 0.000000 27 H 4.208429 0.000000 28 C 5.251826 2.131960 0.000000 29 C 6.097506 3.415270 1.412614 0.000000 30 C 7.166764 4.507565 2.383020 1.377927 0.000000 31 C 7.522929 4.728494 2.768812 2.426022 1.393355 32 C 6.907210 3.968817 2.451414 2.850768 2.421117 33 C 5.728577 2.566993 1.397544 2.435911 2.746969 34 H 5.406106 2.294858 2.142995 3.410766 3.830457 35 H 7.485197 4.649571 3.437902 3.935104 3.408928 36 O 8.767950 6.099400 4.125863 3.572771 2.263627 37 C 9.183944 6.678225 4.571499 3.595772 2.243583 38 O 8.258111 5.816056 3.704716 2.475562 1.375251 39 H 9.457815 7.373534 5.256756 4.265020 2.975443 40 H 10.111654 7.333497 5.275226 4.278290 2.989635 41 H 6.147552 3.806444 2.186550 1.084447 2.148183 42 H 6.764008 2.791533 3.223866 3.829879 4.747793 43 H 9.014995 5.478921 5.861029 6.050692 6.865948 44 H 10.287581 7.362442 7.637711 7.536915 8.395016 45 H 9.715928 7.654009 7.820929 7.522432 8.512695 46 H 7.630605 6.243753 6.333695 6.011610 7.149815 47 H 5.172395 4.382769 3.833242 3.398625 4.568345 48 H 5.055058 4.821657 4.990282 4.877673 6.154575 31 32 33 34 35 31 C 0.000000 32 C 1.380041 0.000000 33 C 2.374641 1.407057 0.000000 34 H 3.360151 2.155002 1.084151 0.000000 35 H 2.154478 1.084352 2.181445 2.506105 0.000000 36 O 1.373391 2.480928 3.697781 4.612616 2.806318 37 C 2.243158 3.599383 4.558600 5.585706 4.145942 38 O 2.263925 3.572099 4.106930 5.189654 4.417783 39 H 2.974604 4.266999 5.243373 6.244103 4.735384 40 H 2.988581 4.283227 5.263504 6.276875 4.752074 41 H 3.409119 3.934911 3.427623 4.317367 5.019209 42 H 5.139780 4.750174 3.780534 3.916317 5.466679 43 H 7.446464 7.321892 6.536299 6.739555 8.025463 44 H 9.241347 9.346522 8.564369 8.883171 10.164285 45 H 9.615974 9.874215 9.013891 9.431574 10.834402 46 H 8.351016 8.613377 7.667294 8.115908 9.642153 47 H 5.764793 6.064414 5.200503 5.779166 7.116972 48 H 7.280109 7.391818 6.328270 6.692144 8.406618 36 37 38 39 40 36 O 0.000000 37 C 1.433357 0.000000 38 O 2.322398 1.431941 0.000000 39 H 2.074073 1.096561 2.074016 0.000000 40 H 2.073675 1.096217 2.073316 1.804007 0.000000 41 H 4.410457 4.130765 2.789485 4.727356 4.729179 42 H 6.313534 6.670612 5.780744 7.620374 6.932328 43 H 8.405939 8.477018 7.538168 9.479904 8.448527 44 H 10.120177 9.892535 8.806251 10.816619 9.793266 45 H 10.521891 10.078261 8.796928 10.837499 10.117174 46 H 9.349018 8.903169 7.509092 9.521330 9.182339 47 H 6.802113 6.450611 5.067486 6.840759 7.090488 48 H 8.403745 8.127565 6.741140 8.568574 8.723369 41 42 43 44 45 41 H 0.000000 42 H 3.986567 0.000000 43 H 5.853842 2.842057 0.000000 44 H 7.019169 5.015823 2.485961 0.000000 45 H 6.721851 5.959096 4.314399 2.474225 0.000000 46 H 5.092846 5.395315 5.022135 4.307949 2.478069 47 H 2.513349 5.000134 6.431843 6.999965 5.939481 48 H 4.057383 5.353200 6.355452 6.588503 5.236502 46 47 48 46 H 0.000000 47 H 3.676472 0.000000 48 H 2.824196 1.747477 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.221001 1.587053 1.015958 2 6 0 1.929867 0.548069 0.208335 3 6 0 3.257439 -0.004636 0.277402 4 6 0 4.379804 0.225119 1.091260 5 6 0 5.534780 -0.515415 0.871850 6 6 0 5.595851 -1.483622 -0.150656 7 6 0 4.504916 -1.727747 -0.978707 8 6 0 3.344143 -0.982732 -0.755144 9 7 0 2.132789 -0.989485 -1.427804 10 6 0 1.285075 -0.080948 -0.819541 11 6 0 -0.135687 0.131948 -1.235689 12 7 0 -0.612526 1.449527 -0.711714 13 6 0 0.241794 2.347682 0.109883 14 1 0 0.849671 2.964738 -0.573817 15 6 0 -0.613899 3.303410 0.958874 16 8 0 -0.266376 3.653347 2.081513 17 7 0 -1.753686 3.753121 0.371331 18 6 0 -2.577541 4.703175 1.113796 19 1 0 -2.035106 5.637017 1.296777 20 1 0 -3.479053 4.918060 0.537119 21 1 0 -2.856626 4.282196 2.083674 22 6 0 -2.066386 3.410854 -1.007047 23 6 0 -1.648325 2.000658 -1.414194 24 8 0 -2.214011 1.447626 -2.350392 25 1 0 -3.144614 3.471278 -1.162454 26 1 0 -1.601497 4.114522 -1.718971 27 1 0 -0.199933 0.193431 -2.328510 28 6 0 -1.040225 -1.024600 -0.793727 29 6 0 -0.960588 -1.517665 0.527645 30 6 0 -1.786251 -2.569504 0.860208 31 6 0 -2.660538 -3.146108 -0.058807 32 6 0 -2.752001 -2.686564 -1.356869 33 6 0 -1.923402 -1.604993 -1.708205 34 1 0 -1.994556 -1.186223 -2.705678 35 1 0 -3.437465 -3.133607 -2.068285 36 8 0 -3.346393 -4.177094 0.535224 37 6 0 -2.884817 -4.232046 1.891115 38 8 0 -1.889260 -3.218207 2.068466 39 1 0 -3.724913 -4.043029 2.570054 40 1 0 -2.442873 -5.216169 2.085741 41 1 0 -0.268255 -1.100501 1.250608 42 1 0 1.837524 -1.698718 -2.081140 43 1 0 4.555019 -2.470673 -1.770339 44 1 0 6.512267 -2.048203 -0.297010 45 1 0 6.406816 -0.348459 1.497855 46 1 0 4.342654 0.966997 1.884679 47 1 0 0.670830 1.150028 1.859013 48 1 0 1.902330 2.321476 1.453063 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1660587 0.1512142 0.0971745 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2729.7754016442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 473 RedAO= T EigKep= 3.44D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/385260/Gau-25353.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.000254 -0.002213 0.007428 Ang= -0.89 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -1314.93886191 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 -0.000305358 -0.000203091 0.000120641 2 6 -0.000228596 0.000517051 0.000360921 3 6 0.000337759 -0.000599894 0.000170578 4 6 -0.000549792 0.000221670 -0.000064240 5 6 -0.000079885 -0.000171354 0.000277703 6 6 -0.000026377 0.000196831 -0.000269958 7 6 -0.000002149 0.000211550 0.000081930 8 6 -0.000013085 -0.000141977 -0.000520195 9 7 0.000815811 0.001268985 0.000514188 10 6 -0.000119042 -0.001186969 -0.000415678 11 6 0.000849526 0.000957311 0.000126883 12 7 -0.000106759 -0.000066820 0.000413823 13 6 0.000397219 -0.000324143 0.000991762 14 1 0.000052775 0.000412479 -0.000473065 15 6 -0.000018612 -0.000126962 -0.000576542 16 8 0.000327020 0.000004146 0.000373040 17 7 -0.000637852 0.000813234 0.001234594 18 6 -0.000056435 -0.000656159 -0.000493954 19 1 0.000027553 -0.000195701 -0.000302863 20 1 -0.000292769 0.000166104 0.000073743 21 1 0.000217195 -0.000033000 0.000120476 22 6 0.000216427 -0.000214449 -0.001021217 23 6 0.000647978 -0.000438396 -0.000615410 24 8 -0.000495263 -0.000003124 0.000008659 25 1 -0.000522093 0.000239801 0.000165965 26 1 -0.000157755 0.000185829 -0.000136508 27 1 -0.000219925 0.000037128 -0.000011417 28 6 -0.000778919 -0.000215459 0.000378600 29 6 0.000001826 0.000436583 0.000257588 30 6 0.000370346 -0.000011276 -0.000285191 31 6 -0.000307518 -0.000241224 -0.000002560 32 6 0.000187702 0.000458645 -0.000000217 33 6 0.000763692 0.000118777 -0.000477270 34 1 -0.000128794 -0.000302867 0.000001134 35 1 -0.000132855 -0.000059465 0.000063848 36 8 0.000007146 -0.000094503 0.000040167 37 6 0.000137181 -0.000090129 -0.000172679 38 8 -0.000180741 -0.000095507 0.000157367 39 1 -0.000094522 0.000176106 -0.000121236 40 1 0.000035584 -0.000003985 0.000181033 41 1 -0.000075423 -0.000025444 -0.000012239 42 1 -0.000450695 -0.000922813 0.000021041 43 1 -0.000005430 -0.000097036 0.000097036 44 1 0.000058093 -0.000084713 0.000138267 45 1 0.000118599 0.000006527 0.000001204 46 1 0.000039038 0.000041390 -0.000101281 47 1 0.000215513 0.000377342 -0.000383062 48 1 0.000162660 -0.000241029 0.000084593 ------------------------------------------------------------------- Cartesian Forces: Max 0.001268985 RMS 0.000382765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000769673 RMS 0.000187585 Search for a local minimum. Step number 13 out of a maximum of 288 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 DE= -2.65D-04 DEPred=-1.48D-04 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 5.0454D+00 8.4715D-01 Trust test= 1.79D+00 RLast= 2.82D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00129 0.00231 0.00529 0.00792 0.00901 Eigenvalues --- 0.01042 0.01214 0.01304 0.01449 0.01705 Eigenvalues --- 0.01819 0.01884 0.02233 0.02540 0.02575 Eigenvalues --- 0.02722 0.02797 0.02805 0.02810 0.02815 Eigenvalues --- 0.02818 0.02819 0.02825 0.02859 0.02862 Eigenvalues --- 0.02865 0.02867 0.02869 0.02889 0.03015 Eigenvalues --- 0.03077 0.03133 0.03529 0.03869 0.03946 Eigenvalues --- 0.04795 0.05236 0.05688 0.06038 0.06120 Eigenvalues --- 0.06670 0.06770 0.06932 0.07432 0.07500 Eigenvalues --- 0.07626 0.09129 0.09873 0.09970 0.10317 Eigenvalues --- 0.11702 0.11809 0.12079 0.15260 0.15718 Eigenvalues --- 0.15970 0.15979 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16042 0.16269 Eigenvalues --- 0.18604 0.19678 0.20722 0.21903 0.22044 Eigenvalues --- 0.22442 0.22519 0.22600 0.23382 0.23690 Eigenvalues --- 0.23803 0.24023 0.24394 0.24642 0.24807 Eigenvalues --- 0.24909 0.24992 0.25026 0.25623 0.26778 Eigenvalues --- 0.28087 0.28548 0.29547 0.30354 0.30742 Eigenvalues --- 0.31552 0.31693 0.31719 0.31762 0.31889 Eigenvalues --- 0.32095 0.32131 0.32151 0.32166 0.32238 Eigenvalues --- 0.32407 0.32695 0.33001 0.33252 0.33276 Eigenvalues --- 0.33331 0.33364 0.33393 0.33503 0.33589 Eigenvalues --- 0.35923 0.37407 0.37984 0.38057 0.39651 Eigenvalues --- 0.41995 0.43974 0.45570 0.48579 0.49463 Eigenvalues --- 0.50029 0.50616 0.51014 0.51389 0.52725 Eigenvalues --- 0.53145 0.54325 0.55746 0.55921 0.56673 Eigenvalues --- 0.56853 0.56989 0.57229 0.58956 0.63263 Eigenvalues --- 0.73956 0.99879 1.00617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-4.76257918D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50551 0.11550 -1.31161 0.69060 Iteration 1 RMS(Cart)= 0.05712011 RMS(Int)= 0.00255435 Iteration 2 RMS(Cart)= 0.00315065 RMS(Int)= 0.00044720 Iteration 3 RMS(Cart)= 0.00001059 RMS(Int)= 0.00044717 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82464 0.00011 0.00046 0.00437 0.00473 2.82937 R2 2.90205 -0.00001 0.00181 0.00086 0.00263 2.90468 R3 2.07390 0.00024 0.00054 -0.00014 0.00040 2.07430 R4 2.06547 0.00010 -0.00412 0.00157 -0.00254 2.06292 R5 2.72062 0.00000 0.00021 0.00011 0.00018 2.72079 R6 2.58274 -0.00004 -0.00278 -0.00107 -0.00386 2.57888 R7 2.65562 -0.00039 0.00035 -0.00100 -0.00066 2.65496 R8 2.69267 -0.00029 -0.00072 -0.00198 -0.00271 2.68996 R9 2.62563 0.00018 0.00029 -0.00048 -0.00021 2.62543 R10 2.05388 0.00012 -0.00063 0.00047 -0.00017 2.05371 R11 2.66356 -0.00017 0.00086 -0.00042 0.00043 2.66399 R12 2.05295 0.00012 -0.00078 0.00065 -0.00014 2.05281 R13 2.62897 -0.00001 0.00021 -0.00099 -0.00077 2.62820 R14 2.05276 0.00016 -0.00079 0.00064 -0.00014 2.05262 R15 2.64050 0.00004 0.00062 -0.00010 0.00053 2.64102 R16 2.05375 0.00012 -0.00049 0.00048 -0.00001 2.05374 R17 2.61841 -0.00010 0.00119 -0.00176 -0.00045 2.61796 R18 2.61442 0.00029 0.00277 0.00182 0.00469 2.61911 R19 1.90576 0.00062 -0.00120 0.00015 -0.00105 1.90471 R20 2.82643 0.00021 0.00350 -0.00290 0.00074 2.82718 R21 2.82698 0.00009 0.00559 0.00048 0.00611 2.83310 R22 2.07196 0.00008 -0.00148 0.00154 0.00006 2.07202 R23 2.89759 0.00013 0.00458 0.00112 0.00569 2.90328 R24 2.81028 -0.00003 -0.00073 0.00000 -0.00132 2.80895 R25 2.58423 0.00076 0.00023 -0.00214 -0.00237 2.58186 R26 2.08532 -0.00016 0.00016 0.00001 0.00017 2.08549 R27 2.90699 0.00033 -0.00312 0.00369 0.00039 2.90739 R28 2.31716 0.00014 0.00109 0.00087 0.00196 2.31912 R29 2.56792 0.00070 -0.00085 0.00121 0.00080 2.56872 R30 2.75964 0.00004 -0.00036 0.00044 0.00008 2.75972 R31 2.74814 -0.00025 -0.00399 0.00131 -0.00210 2.74605 R32 2.06990 0.00028 -0.00065 0.00195 0.00130 2.07120 R33 2.06271 0.00024 0.00013 0.00023 0.00036 2.06307 R34 2.06644 0.00003 -0.00178 0.00003 -0.00175 2.06469 R35 2.88405 0.00014 0.00117 -0.00006 0.00124 2.88528 R36 2.06178 0.00052 0.00027 0.00097 0.00125 2.06302 R37 2.08565 -0.00011 -0.00057 0.00063 0.00005 2.08570 R38 2.31621 0.00042 0.00157 -0.00017 0.00140 2.31761 R39 2.66945 0.00031 0.00147 0.00081 0.00228 2.67173 R40 2.64098 -0.00065 0.00068 -0.00201 -0.00132 2.63965 R41 2.60390 -0.00021 0.00031 -0.00097 -0.00066 2.60324 R42 2.04931 -0.00007 -0.00077 -0.00017 -0.00094 2.04837 R43 2.63306 0.00016 0.00012 -0.00027 -0.00015 2.63291 R44 2.59885 -0.00005 0.00092 -0.00023 0.00069 2.59954 R45 2.60790 -0.00029 0.00103 -0.00096 0.00006 2.60796 R46 2.59533 -0.00003 0.00051 -0.00051 0.00001 2.59534 R47 2.65895 0.00013 0.00027 -0.00055 -0.00028 2.65867 R48 2.04913 0.00015 -0.00070 0.00077 0.00006 2.04919 R49 2.04875 0.00031 -0.00148 0.00108 -0.00040 2.04835 R50 2.70865 0.00004 -0.00014 -0.00017 -0.00032 2.70833 R51 2.70598 -0.00009 -0.00005 -0.00052 -0.00058 2.70540 R52 2.07220 0.00023 -0.00074 0.00098 0.00024 2.07244 R53 2.07155 0.00018 -0.00089 0.00072 -0.00018 2.07137 A1 1.90486 0.00002 -0.00267 0.01369 0.01103 1.91588 A2 1.95628 0.00020 -0.00009 0.00270 0.00261 1.95889 A3 1.96873 -0.00013 0.00168 -0.00523 -0.00343 1.96529 A4 1.90797 -0.00011 -0.00264 -0.00559 -0.00809 1.89988 A5 1.87613 0.00008 0.00186 -0.00840 -0.00647 1.86966 A6 1.84716 -0.00007 0.00172 0.00176 0.00335 1.85052 A7 2.31616 -0.00018 0.00216 -0.00320 -0.00093 2.31524 A8 2.09731 0.00017 -0.00319 0.00515 0.00182 2.09913 A9 1.86966 0.00001 0.00105 -0.00187 -0.00084 1.86882 A10 2.34828 -0.00026 -0.00053 -0.00242 -0.00292 2.34537 A11 1.85967 0.00009 -0.00011 0.00212 0.00196 1.86163 A12 2.07521 0.00017 0.00059 0.00030 0.00094 2.07616 A13 2.07751 -0.00004 -0.00033 -0.00015 -0.00048 2.07703 A14 2.10258 0.00001 -0.00040 -0.00037 -0.00076 2.10182 A15 2.10307 0.00004 0.00072 0.00052 0.00124 2.10432 A16 2.11377 -0.00005 0.00000 -0.00019 -0.00021 2.11357 A17 2.08789 0.00003 0.00047 0.00038 0.00086 2.08875 A18 2.08152 0.00003 -0.00047 -0.00019 -0.00066 2.08087 A19 2.11572 0.00001 -0.00017 0.00019 0.00002 2.11574 A20 2.08439 0.00004 -0.00047 -0.00019 -0.00066 2.08373 A21 2.08307 -0.00005 0.00065 0.00000 0.00064 2.08371 A22 2.05177 -0.00004 0.00010 -0.00045 -0.00032 2.05145 A23 2.11456 -0.00004 0.00055 0.00021 0.00074 2.11530 A24 2.11685 0.00007 -0.00065 0.00024 -0.00042 2.11643 A25 2.13233 -0.00005 -0.00018 0.00030 0.00004 2.13237 A26 1.87752 0.00004 0.00032 -0.00062 -0.00013 1.87739 A27 2.27312 0.00001 -0.00007 0.00040 0.00021 2.27332 A28 1.89551 0.00000 -0.00106 -0.00005 -0.00145 1.89407 A29 2.18205 0.00003 0.00432 0.00530 0.00885 2.19090 A30 2.17398 0.00004 0.00196 0.00427 0.00538 2.17936 A31 1.92177 -0.00014 0.00007 0.00049 0.00073 1.92250 A32 2.20419 -0.00033 0.00180 0.00232 0.00420 2.20839 A33 2.15699 0.00047 -0.00222 -0.00288 -0.00514 2.15184 A34 1.90784 0.00023 0.00032 0.00375 0.00406 1.91190 A35 1.91873 -0.00007 -0.00169 -0.00057 -0.00242 1.91632 A36 1.95283 0.00033 -0.00019 0.00206 0.00205 1.95488 A37 1.85567 -0.00010 0.00214 -0.00369 -0.00153 1.85414 A38 1.95555 -0.00024 -0.00057 -0.00216 -0.00274 1.95281 A39 1.87027 -0.00018 0.00001 0.00022 0.00022 1.87049 A40 2.14400 -0.00013 -0.00780 0.00545 -0.00173 2.14227 A41 2.00035 0.00029 0.00561 -0.00240 0.00423 2.00457 A42 2.06635 -0.00015 -0.00250 0.00174 -0.00219 2.06416 A43 1.97483 0.00002 -0.00121 0.00727 0.00636 1.98118 A44 1.86635 0.00010 0.00185 -0.00713 -0.00519 1.86116 A45 1.91429 0.00012 -0.00616 0.00404 -0.00179 1.91250 A46 1.88796 0.00007 0.00563 -0.00796 -0.00187 1.88609 A47 1.93968 -0.00011 0.00571 0.00835 0.01332 1.95300 A48 1.87649 -0.00021 -0.00657 -0.00616 -0.01286 1.86363 A49 2.12344 -0.00058 -0.00517 -0.00020 -0.00520 2.11825 A50 2.01923 0.00010 0.00575 0.00361 0.00887 2.02810 A51 2.14020 0.00048 -0.00012 -0.00363 -0.00357 2.13663 A52 2.05858 0.00054 -0.00034 -0.00275 -0.00698 2.05160 A53 2.10863 0.00021 0.00180 0.00424 0.00246 2.11109 A54 2.11029 -0.00077 -0.00490 -0.01004 -0.01859 2.09170 A55 1.93928 0.00008 0.00098 0.00481 0.00579 1.94507 A56 1.90224 0.00004 0.00046 -0.00317 -0.00272 1.89952 A57 1.92246 -0.00027 -0.00313 -0.00197 -0.00510 1.91736 A58 1.90649 0.00001 0.00123 0.00065 0.00187 1.90836 A59 1.88224 0.00010 0.00024 0.00056 0.00081 1.88306 A60 1.91090 0.00005 0.00024 -0.00086 -0.00064 1.91026 A61 1.99482 -0.00030 0.00122 0.00211 0.00306 1.99787 A62 1.91184 0.00022 -0.00162 -0.00034 -0.00200 1.90984 A63 1.95063 0.00000 0.00165 0.00516 0.00694 1.95756 A64 1.85864 0.00000 -0.00109 -0.01049 -0.01146 1.84718 A65 1.87722 0.00013 0.00050 0.00385 0.00432 1.88154 A66 1.86406 -0.00003 -0.00091 -0.00120 -0.00211 1.86195 A67 2.02955 0.00041 0.00525 0.00502 0.00886 2.03841 A68 2.16530 0.00004 0.00310 -0.00287 0.00086 2.16615 A69 2.08778 -0.00044 -0.00812 -0.00168 -0.00917 2.07861 A70 2.09397 0.00046 -0.00697 -0.00016 -0.00714 2.08684 A71 2.09143 -0.00057 0.00704 -0.00046 0.00657 2.09801 A72 2.09758 0.00011 -0.00001 0.00073 0.00072 2.09829 A73 2.04702 -0.00008 0.00040 -0.00041 0.00000 2.04701 A74 2.12389 0.00001 -0.00152 -0.00108 -0.00260 2.12130 A75 2.11214 0.00007 0.00105 0.00146 0.00251 2.11465 A76 2.13257 -0.00006 -0.00026 -0.00018 -0.00044 2.13213 A77 2.23572 0.00014 0.00035 0.00030 0.00065 2.23637 A78 1.91482 -0.00009 -0.00011 -0.00014 -0.00026 1.91456 A79 2.12254 0.00000 -0.00029 -0.00011 -0.00040 2.12214 A80 1.91635 0.00001 -0.00014 0.00048 0.00033 1.91668 A81 2.24428 -0.00001 0.00042 -0.00038 0.00004 2.24432 A82 2.03958 0.00005 0.00099 0.00073 0.00172 2.04130 A83 2.11966 -0.00001 -0.00015 -0.00003 -0.00019 2.11947 A84 2.12391 -0.00003 -0.00083 -0.00067 -0.00150 2.12241 A85 2.12703 -0.00003 -0.00085 -0.00076 -0.00161 2.12541 A86 2.07498 0.00006 -0.00134 0.00032 -0.00102 2.07396 A87 2.08059 -0.00003 0.00210 0.00051 0.00261 2.08320 A88 1.85159 0.00000 0.00016 -0.00068 -0.00053 1.85106 A89 1.89010 -0.00001 0.00009 0.00054 0.00062 1.89072 A90 1.90961 0.00000 0.00037 -0.00023 0.00015 1.90976 A91 1.90942 -0.00003 -0.00017 -0.00041 -0.00058 1.90884 A92 1.91125 0.00001 0.00031 -0.00041 -0.00010 1.91116 A93 1.91064 0.00001 0.00039 0.00016 0.00056 1.91119 A94 1.93230 0.00003 -0.00096 0.00035 -0.00061 1.93169 A95 1.85171 0.00009 -0.00005 -0.00033 -0.00039 1.85132 D1 2.57048 0.00001 -0.00807 0.03251 0.02461 2.59508 D2 -0.58409 0.00010 -0.00427 0.04181 0.03767 -0.54642 D3 -1.59653 0.00001 -0.01281 0.03660 0.02370 -1.57282 D4 1.53209 0.00010 -0.00901 0.04590 0.03677 1.56886 D5 0.48636 -0.00003 -0.00970 0.03712 0.02748 0.51384 D6 -2.66820 0.00006 -0.00590 0.04641 0.04054 -2.62767 D7 0.84774 0.00001 0.01648 -0.04591 -0.02950 0.81824 D8 -1.22912 -0.00016 0.00828 -0.03565 -0.02747 -1.25659 D9 3.02432 -0.00003 0.01830 -0.02654 -0.00862 3.01570 D10 -1.29757 -0.00018 0.01974 -0.05445 -0.03460 -1.33216 D11 2.90876 -0.00035 0.01154 -0.04419 -0.03257 2.87619 D12 0.87901 -0.00022 0.02156 -0.03509 -0.01372 0.86529 D13 2.98835 -0.00009 0.01808 -0.04925 -0.03111 2.95724 D14 0.91150 -0.00026 0.00988 -0.03899 -0.02908 0.88241 D15 -1.11825 -0.00013 0.01990 -0.02989 -0.01024 -1.12849 D16 -0.02236 0.00013 0.00076 0.01144 0.01222 -0.01014 D17 3.12678 0.00008 0.00132 0.01209 0.01341 3.14020 D18 3.13097 0.00005 -0.00259 0.00299 0.00041 3.13137 D19 -0.00307 -0.00001 -0.00203 0.00363 0.00160 -0.00147 D20 3.13363 -0.00005 0.00289 -0.00941 -0.00642 3.12721 D21 -0.03063 -0.00016 -0.00225 -0.01315 -0.01541 -0.04604 D22 -0.01794 0.00002 0.00591 -0.00229 0.00363 -0.01432 D23 3.10099 -0.00009 0.00077 -0.00603 -0.00537 3.09562 D24 3.14056 -0.00005 0.00068 0.00073 0.00142 -3.14121 D25 0.00551 -0.00005 0.00139 0.00041 0.00180 0.00731 D26 -0.00931 0.00001 0.00009 0.00003 0.00012 -0.00919 D27 3.13883 0.00000 0.00079 -0.00029 0.00050 3.13932 D28 -3.13933 0.00003 0.00077 -0.00011 0.00062 -3.13870 D29 0.02263 -0.00001 -0.00250 -0.00363 -0.00613 0.01649 D30 0.00842 -0.00001 0.00120 0.00043 0.00162 0.01004 D31 -3.11282 -0.00005 -0.00207 -0.00309 -0.00514 -3.11796 D32 0.00310 0.00000 -0.00054 -0.00016 -0.00070 0.00240 D33 -3.13740 -0.00001 -0.00029 -0.00096 -0.00126 -3.13865 D34 3.13815 0.00000 -0.00125 0.00016 -0.00109 3.13706 D35 -0.00235 0.00000 -0.00100 -0.00065 -0.00164 -0.00399 D36 0.00461 0.00000 -0.00026 -0.00016 -0.00042 0.00418 D37 -3.13976 0.00000 0.00033 -0.00058 -0.00026 -3.14002 D38 -3.13808 0.00000 -0.00051 0.00064 0.00013 -3.13795 D39 0.00075 0.00001 0.00007 0.00022 0.00029 0.00104 D40 -0.00559 0.00000 0.00148 0.00059 0.00206 -0.00353 D41 3.13561 0.00001 0.00137 0.00025 0.00161 3.13722 D42 3.13877 0.00000 0.00090 0.00101 0.00190 3.14068 D43 -0.00322 0.00000 0.00079 0.00067 0.00145 -0.00176 D44 -0.00091 0.00000 -0.00196 -0.00074 -0.00267 -0.00358 D45 3.11525 0.00005 0.00214 0.00365 0.00576 3.12102 D46 3.14108 0.00000 -0.00184 -0.00039 -0.00222 3.13886 D47 -0.02594 0.00005 0.00225 0.00399 0.00622 -0.01973 D48 -0.03384 0.00002 0.00614 0.00234 0.00848 -0.02536 D49 -2.91700 -0.00029 -0.01360 -0.03623 -0.05004 -2.96704 D50 3.13033 -0.00002 0.00251 -0.00157 0.00098 3.13131 D51 0.24717 -0.00033 -0.01723 -0.04014 -0.05753 0.18964 D52 0.03279 -0.00003 -0.00765 0.00002 -0.00764 0.02515 D53 -3.08688 0.00010 -0.00248 0.00355 0.00086 -3.08602 D54 2.91743 0.00027 0.01248 0.03856 0.05104 2.96846 D55 -0.20224 0.00040 0.01765 0.04210 0.05954 -0.14270 D56 0.35165 0.00015 -0.00054 -0.01478 -0.01534 0.33631 D57 2.38235 0.00012 0.00126 -0.01739 -0.01622 2.36613 D58 -1.82491 0.00006 0.00002 -0.01619 -0.01624 -1.84115 D59 -2.81549 0.00001 -0.00642 -0.01894 -0.02534 -2.84084 D60 -0.78479 -0.00002 -0.00462 -0.02155 -0.02622 -0.81102 D61 1.29113 -0.00008 -0.00587 -0.02035 -0.02624 1.26489 D62 -0.01668 -0.00010 0.01198 0.00923 0.02126 0.00457 D63 2.71768 -0.00009 -0.00001 0.02228 0.02167 2.73936 D64 -2.08707 -0.00008 0.01262 0.01000 0.02284 -2.06424 D65 0.64729 -0.00007 0.00063 0.02305 0.02326 0.67055 D66 2.15829 0.00033 0.01162 0.01311 0.02494 2.18323 D67 -1.39053 0.00033 -0.00038 0.02616 0.02536 -1.36517 D68 0.81761 0.00017 -0.02540 0.00034 -0.02504 0.79257 D69 -2.30245 0.00009 -0.03032 -0.00549 -0.03579 -2.33824 D70 -1.33218 -0.00020 -0.02535 -0.00450 -0.02985 -1.36204 D71 1.83094 -0.00028 -0.03026 -0.01033 -0.04060 1.79034 D72 2.92198 0.00015 -0.02765 0.00101 -0.02665 2.89533 D73 -0.19808 0.00008 -0.03256 -0.00482 -0.03740 -0.23548 D74 -0.58038 0.00000 -0.01936 0.02125 0.00194 -0.57844 D75 1.48395 0.00019 -0.01345 0.01151 -0.00194 1.48202 D76 -2.74312 -0.00009 -0.01468 0.00396 -0.01111 -2.75422 D77 2.98292 -0.00010 -0.00808 0.00860 0.00011 2.98303 D78 -1.23593 0.00008 -0.00217 -0.00115 -0.00377 -1.23969 D79 0.82019 -0.00019 -0.00340 -0.00870 -0.01294 0.80725 D80 -3.03080 -0.00018 -0.01994 -0.05143 -0.07162 -3.10242 D81 0.07457 0.00008 -0.00564 -0.03601 -0.04176 0.03281 D82 -0.27713 -0.00018 -0.03299 -0.03802 -0.07120 -0.34833 D83 2.82824 0.00008 -0.01869 -0.02259 -0.04134 2.78690 D84 0.33701 -0.00001 0.02764 0.04557 0.07346 0.41047 D85 -2.83077 0.00019 0.04136 0.03629 0.07793 -2.75284 D86 2.53380 0.00002 0.02583 0.06396 0.09015 2.62395 D87 -0.63398 0.00022 0.03955 0.05468 0.09462 -0.53936 D88 -1.68632 -0.00008 0.03245 0.05530 0.08748 -1.59885 D89 1.42908 0.00012 0.04617 0.04601 0.09194 1.52103 D90 -3.10177 0.00004 0.01626 0.03570 0.05253 -3.04924 D91 -0.07353 -0.00025 -0.03963 -0.04991 -0.09001 -0.16354 D92 0.01336 0.00023 0.02997 0.02638 0.05703 0.07039 D93 3.04160 -0.00006 -0.02592 -0.05924 -0.08552 2.95609 D94 1.09936 0.00007 -0.00513 0.01006 0.00551 1.10487 D95 -3.08211 0.00016 -0.00271 0.01181 0.00969 -3.07242 D96 -0.98534 0.00008 -0.00404 0.00757 0.00413 -0.98120 D97 -1.92878 0.00030 0.05080 0.09479 0.14499 -1.78379 D98 0.17295 0.00038 0.05322 0.09654 0.14916 0.32211 D99 2.26971 0.00030 0.05189 0.09230 0.14361 2.41332 D100 0.63329 -0.00013 0.00222 0.00120 0.00320 0.63649 D101 2.71699 -0.00017 0.00049 -0.01109 -0.01087 2.70612 D102 -1.50387 -0.00007 -0.00066 -0.00962 -0.01051 -1.51438 D103 -2.62502 -0.00034 -0.05548 -0.08645 -0.14179 -2.76681 D104 -0.54132 -0.00038 -0.05721 -0.09874 -0.15586 -0.69718 D105 1.52100 -0.00028 -0.05836 -0.09727 -0.15550 1.36550 D106 -0.44648 0.00027 0.03638 0.04547 0.08160 -0.36488 D107 2.72963 0.00001 0.02244 0.03080 0.05311 2.78274 D108 -2.55987 0.00018 0.03841 0.05200 0.09029 -2.46958 D109 0.61624 -0.00007 0.02447 0.03733 0.06180 0.67804 D110 1.73019 0.00016 0.03972 0.05661 0.09620 1.82639 D111 -1.37688 -0.00010 0.02578 0.04195 0.06771 -1.30917 D112 -3.12706 -0.00006 -0.00575 -0.00724 -0.01293 -3.13999 D113 -0.00280 -0.00004 -0.00858 -0.00965 -0.01817 -0.02097 D114 -0.00708 0.00000 -0.00069 -0.00141 -0.00210 -0.00918 D115 3.11718 0.00002 -0.00352 -0.00382 -0.00734 3.10984 D116 3.11751 0.00009 0.00437 0.00718 0.01162 3.12912 D117 -0.06134 0.00012 0.00137 0.00946 0.01089 -0.05045 D118 -0.00251 0.00001 -0.00045 0.00135 0.00089 -0.00162 D119 3.10183 0.00004 -0.00345 0.00363 0.00016 3.10200 D120 0.01161 -0.00001 0.00164 0.00080 0.00245 0.01406 D121 3.13863 -0.00002 -0.00038 -0.00176 -0.00215 3.13648 D122 -3.11277 -0.00003 0.00446 0.00323 0.00772 -3.10505 D123 0.01425 -0.00004 0.00244 0.00066 0.00312 0.01737 D124 -0.00657 0.00000 -0.00147 -0.00010 -0.00157 -0.00813 D125 3.13011 0.00000 -0.00288 -0.00249 -0.00537 3.12474 D126 -3.13598 0.00000 0.00022 0.00205 0.00227 -3.13371 D127 0.00070 0.00000 -0.00119 -0.00035 -0.00154 -0.00084 D128 -3.14062 -0.00002 0.00086 -0.00088 -0.00001 -3.14063 D129 -0.01213 -0.00002 -0.00096 -0.00318 -0.00415 -0.01627 D130 -0.00328 0.00001 0.00027 -0.00003 0.00023 -0.00305 D131 -3.13537 -0.00002 -0.00108 -0.00387 -0.00494 -3.14031 D132 -3.13896 0.00002 0.00197 0.00284 0.00481 -3.13415 D133 0.01214 -0.00002 0.00063 -0.00099 -0.00036 0.01178 D134 0.01103 0.00002 0.00281 0.00372 0.00652 0.01755 D135 -3.13592 0.00002 0.00127 0.00111 0.00237 -3.13355 D136 0.00766 -0.00002 0.00066 -0.00060 0.00007 0.00774 D137 -3.09656 -0.00005 0.00373 -0.00288 0.00088 -3.09568 D138 3.13973 0.00002 0.00201 0.00325 0.00526 -3.13819 D139 0.03551 -0.00001 0.00509 0.00097 0.00607 0.04157 D140 -0.01840 -0.00004 -0.00338 -0.00565 -0.00903 -0.02743 D141 2.06380 -0.00003 -0.00275 -0.00596 -0.00870 2.05510 D142 -2.09975 -0.00002 -0.00381 -0.00593 -0.00973 -2.10948 D143 0.01881 0.00004 0.00268 0.00545 0.00813 0.02694 D144 -2.06236 0.00004 0.00200 0.00564 0.00764 -2.05472 D145 2.09939 0.00000 0.00274 0.00537 0.00811 2.10750 Item Value Threshold Converged? Maximum Force 0.000770 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.310075 0.001800 NO RMS Displacement 0.057023 0.001200 NO Predicted change in Energy=-3.422885D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051478 1.600406 0.532541 2 6 0 0.002500 0.740370 1.756936 3 6 0 1.092130 0.274910 2.574877 4 6 0 2.487491 0.434121 2.536309 5 6 0 3.262277 -0.174266 3.515987 6 6 0 2.670980 -0.944971 4.537604 7 6 0 1.293494 -1.127169 4.597712 8 6 0 0.516950 -0.514420 3.610433 9 7 0 -0.853136 -0.537561 3.406555 10 6 0 -1.146341 0.239496 2.296992 11 6 0 -2.540905 0.499096 1.821551 12 7 0 -2.504273 0.997472 0.408077 13 6 0 -1.237486 1.176678 -0.348641 14 1 0 -0.966597 0.205510 -0.797380 15 6 0 -1.398786 2.172931 -1.509897 16 8 0 -0.457628 2.857178 -1.899915 17 7 0 -2.628137 2.227687 -2.087318 18 6 0 -2.783278 3.074889 -3.266681 19 1 0 -2.163867 2.720822 -4.098699 20 1 0 -3.832294 3.069445 -3.569024 21 1 0 -2.477590 4.097256 -3.032015 22 6 0 -3.652362 1.250541 -1.759020 23 6 0 -3.658369 0.807200 -0.297990 24 8 0 -4.674892 0.303846 0.168316 25 1 0 -4.638129 1.681871 -1.943510 26 1 0 -3.580273 0.345170 -2.386132 27 1 0 -3.107047 -0.439678 1.801012 28 6 0 -3.295329 1.463515 2.749514 29 6 0 -2.653860 2.638105 3.205301 30 6 0 -3.372992 3.468340 4.036733 31 6 0 -4.674074 3.171233 4.436903 32 6 0 -5.317943 2.027226 4.011132 33 6 0 -4.601900 1.175089 3.150585 34 1 0 -5.085264 0.287778 2.758203 35 1 0 -6.331068 1.799012 4.323204 36 8 0 -5.139181 4.154241 5.275701 37 6 0 -4.083230 5.117471 5.381468 38 8 0 -2.970796 4.652630 4.609460 39 1 0 -4.427052 6.080490 4.985096 40 1 0 -3.784488 5.215551 6.431525 41 1 0 -1.630748 2.868291 2.931065 42 1 0 -1.535878 -0.896533 4.055344 43 1 0 0.838420 -1.724730 5.383170 44 1 0 3.303111 -1.407060 5.290405 45 1 0 4.341982 -0.056077 3.498207 46 1 0 2.952059 1.029882 1.755072 47 1 0 -0.154092 2.665521 0.777265 48 1 0 0.849089 1.517027 -0.078796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497237 0.000000 3 C 2.689966 1.439782 0.000000 4 C 3.438266 2.622288 1.404945 0.000000 5 C 4.799103 3.815360 2.407694 1.389316 0.000000 6 C 5.470946 4.206338 2.798781 2.437365 1.409723 7 C 5.076833 3.636534 2.469460 2.848269 2.440135 8 C 3.777435 2.296652 1.423464 2.436494 2.767932 9 N 3.670629 2.255319 2.266242 3.586263 4.132866 10 C 2.482758 1.364687 2.255931 3.646901 4.592718 11 C 3.011923 2.555640 3.717082 5.079357 6.082882 12 N 2.528879 2.858222 4.260426 5.455681 6.654711 13 C 1.537089 2.482214 3.845420 4.769674 6.083443 14 H 2.133511 2.783838 3.951619 4.805879 6.052499 15 C 2.512882 3.832496 5.147088 5.873533 7.245299 16 O 2.767900 4.250311 5.393850 5.850215 7.235975 17 N 3.727776 4.889852 6.276128 7.124918 8.477228 18 C 4.906212 6.200586 7.548673 8.272204 9.649370 19 H 5.212092 6.550099 7.817968 8.419470 9.788157 20 H 5.768490 6.963912 8.355051 9.173860 10.538120 21 H 4.982604 6.352447 7.667494 8.311247 9.698882 22 C 4.282525 5.097081 6.499594 7.537519 8.812946 23 C 3.785316 4.198708 5.577090 6.778203 7.962728 24 O 4.815568 4.959059 6.249073 7.544806 8.627523 25 H 5.212949 6.009589 7.431771 8.508826 9.780991 26 H 4.748333 5.491580 6.815269 7.813840 9.051260 27 H 3.886832 3.326220 4.329271 5.709908 6.601505 28 C 3.931448 3.519066 4.548964 5.877595 6.802353 29 C 3.872061 3.571471 4.473764 5.633701 6.557944 30 C 5.176968 4.902371 5.680874 6.767793 7.587263 31 C 6.251395 5.912839 6.716021 7.898864 8.661762 32 C 6.326011 5.919840 6.798711 8.101721 8.871974 33 C 5.267010 4.830294 5.793422 7.154428 7.987463 34 H 5.658230 5.205066 6.180126 7.577419 8.394591 35 H 7.337699 6.915240 7.777108 9.100710 9.827396 36 O 7.409748 7.104442 7.821310 8.916821 9.613380 37 C 7.220586 6.999246 7.623104 8.555880 9.243321 38 O 5.870243 5.681827 6.309622 7.203240 7.959008 39 H 7.683882 7.652374 8.365123 9.256833 10.020282 40 H 7.861466 7.498020 7.941352 8.796164 9.338489 41 H 3.139195 2.928161 3.777110 4.800095 5.791458 42 H 4.565993 3.213836 3.235813 4.501734 4.882097 43 H 5.947861 4.463749 3.456796 3.935059 3.430072 44 H 6.552511 5.290643 3.884785 3.411778 2.161020 45 H 5.553521 4.743148 3.394647 2.145851 1.086299 46 H 3.292615 2.963734 2.168271 1.086778 2.155698 47 H 1.097674 2.165752 3.240293 3.879606 5.218867 48 H 1.091653 2.165599 2.940051 3.270447 4.648270 6 7 8 9 10 6 C 0.000000 7 C 1.390782 0.000000 8 C 2.384295 1.397570 0.000000 9 N 3.723526 2.524780 1.385365 0.000000 10 C 4.582056 3.621309 2.249456 1.385971 0.000000 11 C 6.051943 5.005439 3.684805 2.536821 1.496077 12 N 6.899951 6.040710 4.654964 3.751460 2.446734 13 C 6.607034 6.014980 4.648885 4.145822 2.808201 14 H 6.558783 5.999255 4.706169 4.270609 3.099775 15 C 7.928214 7.445933 6.091771 5.640567 4.277184 16 O 8.104700 7.820524 6.533101 6.311838 4.994058 17 N 9.057372 8.445346 7.062230 6.401552 5.036944 18 C 10.335138 9.804389 8.430264 7.829900 6.455500 19 H 10.554597 10.118693 8.779766 8.286369 6.935215 20 H 11.141163 10.515742 9.127136 8.399082 7.045076 21 H 10.451362 9.986412 8.623047 8.097874 6.712143 22 C 9.189799 8.397800 7.023480 6.141347 4.873766 23 C 8.155595 7.227076 5.869901 4.837496 3.656023 24 O 8.637827 7.568949 6.282751 5.079368 4.121417 25 H 10.115741 9.266199 7.889539 6.919194 5.679339 26 H 9.417045 8.642653 7.313338 6.463104 5.278905 27 H 6.413256 5.259176 4.051289 2.769019 2.133458 28 C 6.677942 5.584333 4.380283 3.224952 2.514189 29 C 6.554950 5.630070 4.489608 3.656223 2.975056 30 C 7.500518 6.573393 5.583526 4.774311 4.290700 31 C 8.420397 7.356221 6.419799 5.423683 5.061541 32 C 8.540141 7.348835 6.377029 5.184414 4.851444 33 C 7.701510 6.492322 5.410040 4.129398 3.680332 34 H 8.052655 6.787814 5.723165 4.360327 3.966126 35 H 9.413410 8.171404 7.263289 6.025576 5.780919 36 O 9.356568 8.350585 7.520727 6.623964 6.335669 37 C 9.115079 8.277619 7.484412 6.805379 6.475643 38 O 7.947826 7.182645 6.313544 5.733197 5.305836 39 H 9.996970 9.210053 8.356177 7.685264 7.218461 40 H 9.122062 8.329397 7.700227 7.130327 6.986794 41 H 5.968819 5.224233 4.064097 3.525706 2.747228 42 H 4.234686 2.890104 2.134961 1.007931 2.129343 43 H 2.163626 1.086791 2.170435 2.859674 4.161965 44 H 1.086198 2.143997 3.373693 4.645354 5.609750 45 H 2.159335 3.413125 3.854029 5.218187 5.626008 46 H 3.423673 3.935011 3.428846 4.434386 4.208951 47 H 5.929320 5.574569 4.311515 4.202566 3.029806 48 H 5.540024 5.390639 4.224630 4.389370 3.355323 11 12 13 14 15 11 C 0.000000 12 N 1.499210 0.000000 13 C 2.620640 1.486434 0.000000 14 H 3.069763 2.108265 1.103593 0.000000 15 C 3.899321 2.506478 1.538522 2.136636 0.000000 16 O 4.873387 3.601957 2.416342 2.916500 1.227227 17 N 4.274915 2.784918 2.462017 2.917851 1.359307 18 C 5.708202 4.230527 3.808889 4.198942 2.411771 19 H 6.334634 4.837029 4.159988 4.319602 2.754529 20 H 6.110047 4.676969 4.548237 4.908803 3.311450 21 H 6.042175 4.630725 4.155494 4.735228 2.680241 22 C 3.823676 2.465454 2.797543 3.038120 2.447748 23 C 2.415804 1.366261 2.449439 2.803045 2.905108 24 O 2.706513 2.291329 3.583970 3.833236 4.128287 25 H 4.469115 3.248339 3.789881 4.119879 3.304921 26 H 4.336885 3.064454 3.214253 3.061852 2.977815 27 H 1.096465 2.090216 3.275496 3.427745 4.550384 28 C 1.536351 2.515013 3.730356 4.425611 4.716219 29 C 2.550075 3.246308 4.095411 4.978538 4.901499 30 C 3.796815 4.475154 5.389212 6.309156 6.028323 31 C 4.304741 5.066035 6.220114 7.066727 6.862109 32 C 3.852451 4.686057 6.031681 6.736071 6.772206 33 C 2.543815 3.457301 4.854262 5.453617 5.742448 34 H 2.719509 3.562059 5.024740 5.441724 5.946477 35 H 4.723705 5.533086 6.939598 7.585327 7.648025 36 O 5.660589 6.371946 7.464739 8.359740 7.997529 37 C 6.031680 6.648467 7.514137 8.486397 7.960368 38 O 5.020865 5.588331 6.298362 7.282006 6.787241 39 H 6.687116 7.105157 7.916404 8.940200 8.162373 40 H 6.711430 7.464118 8.292790 9.235697 8.832626 41 H 2.769926 3.260135 3.711157 4.629558 4.501053 42 H 2.819165 4.222274 4.876713 5.008744 6.357068 43 H 5.389839 6.582972 6.751386 6.721838 8.228682 44 H 7.058251 7.958933 7.687104 7.608674 9.009344 45 H 7.105879 7.584858 6.888279 6.833850 7.937632 46 H 5.518950 5.620232 4.690357 4.748733 5.558456 47 H 3.388334 2.905519 2.158254 3.031720 2.650098 48 H 4.017408 3.428122 2.131302 2.352266 2.744304 16 17 18 19 20 16 O 0.000000 17 N 2.267705 0.000000 18 C 2.706307 1.460383 0.000000 19 H 2.786485 2.122353 1.096033 0.000000 20 H 3.770856 2.086624 1.091730 1.784865 0.000000 21 H 2.626727 2.100096 1.092587 1.769409 1.783254 22 C 3.578751 1.453145 2.521229 3.138701 2.572333 23 C 4.124720 2.506164 3.836839 4.510087 3.980913 24 O 5.346252 3.602535 4.801676 5.509487 4.725063 25 H 4.342792 2.087742 2.670535 3.441836 2.284081 26 H 4.037017 2.130663 2.976901 3.253125 2.980675 27 H 5.620101 4.739547 6.175640 6.759064 6.455789 28 C 5.622458 4.942070 6.249266 7.054010 6.541503 29 C 5.561894 5.308571 6.487996 7.320885 6.889575 30 C 6.642037 6.292697 7.337740 8.258694 7.630047 31 C 7.617894 6.902290 7.932818 8.908452 8.050703 32 C 7.697529 6.668308 7.777447 8.729182 7.794365 33 C 6.746255 5.695554 6.935267 7.802911 7.023818 34 H 7.050879 5.768864 7.026120 7.840368 7.024343 35 H 8.622310 7.415542 8.474729 9.441597 8.375269 36 O 8.665378 8.014425 8.926789 9.939143 9.006325 37 C 8.442301 8.139466 8.980673 9.965011 9.185242 38 O 7.204972 7.130540 8.034801 8.956286 8.374739 39 H 8.576097 8.252226 8.934621 9.946090 9.088074 40 H 9.275926 9.101383 9.981987 10.942381 10.228345 41 H 4.971388 5.156484 6.307382 7.051493 6.865743 42 H 7.121662 6.977541 8.422604 8.942486 8.895701 43 H 8.701548 9.134922 10.534370 10.894150 11.177721 44 H 9.166656 10.140113 11.417344 11.622502 12.224671 45 H 7.788647 9.219340 10.311934 10.380280 11.248707 46 H 5.322020 6.880209 7.892664 7.956042 8.861899 47 H 2.701140 3.810306 4.840837 5.274209 5.708113 48 H 2.611510 4.078026 5.077759 5.165912 6.042105 21 22 23 24 25 21 H 0.000000 22 C 3.332325 0.000000 23 C 4.437748 1.526826 0.000000 24 O 5.427727 2.378324 1.226428 0.000000 25 H 3.418605 1.091705 2.105402 2.521927 0.000000 26 H 3.963739 1.103704 2.140072 2.779407 1.761177 27 H 6.658689 3.978447 2.502892 2.382575 4.568000 28 C 6.405573 4.527661 3.138443 3.148112 4.886232 29 C 6.408144 5.250412 4.078517 4.330891 5.600176 30 C 7.152935 6.211879 5.094402 5.164651 6.368308 31 C 7.840077 6.566766 5.388833 5.142251 6.552035 32 C 7.871375 6.055745 4.776104 4.260374 6.003263 33 C 7.160747 5.001153 3.594198 3.107783 5.119369 34 H 7.405316 4.835848 3.412644 2.622246 4.924381 35 H 8.615711 6.668563 5.429774 4.716093 6.492416 36 O 8.723844 7.754315 6.667947 6.412994 7.647265 37 C 8.625869 8.131750 7.142491 7.120253 8.109658 38 O 7.677489 7.252329 6.272412 6.445125 7.385582 39 H 8.485734 8.331365 7.503963 7.525451 8.209627 40 H 9.618584 9.100758 8.045858 8.009086 9.129995 41 H 6.147018 5.357326 4.334298 4.845201 5.849224 42 H 8.720976 6.549524 5.134120 5.138415 7.228996 43 H 10.756709 8.945962 7.675112 7.855344 9.761032 44 H 11.531552 10.253578 9.197571 9.633875 11.177402 45 H 10.315064 9.656874 8.897301 9.618822 10.643079 46 H 7.861684 7.484378 6.925490 7.824021 8.468503 47 H 4.686057 4.546736 4.109682 5.136727 5.336363 48 H 5.142556 4.812196 4.568269 5.661029 5.797749 26 27 28 29 30 26 H 0.000000 27 H 4.286269 0.000000 28 C 5.263720 2.134772 0.000000 29 C 6.113912 3.413233 1.413820 0.000000 30 C 7.144953 4.510187 2.383755 1.377578 0.000000 31 C 7.465711 4.737318 2.768487 2.425352 1.393278 32 C 6.839136 3.982249 2.449574 2.849539 2.420806 33 C 5.691020 2.581358 1.396845 2.436857 2.748541 34 H 5.360268 2.314897 2.141564 3.411108 3.831773 35 H 7.395655 4.665566 3.435807 3.933910 3.408656 36 O 8.697292 6.107956 4.125702 3.572400 2.263830 37 C 9.130358 6.682403 4.571583 3.595283 2.243298 38 O 8.237960 5.817006 3.706100 2.475969 1.375617 39 H 9.377949 7.375188 5.253102 4.261678 2.972165 40 H 10.075385 7.340449 5.279607 4.281363 2.992842 41 H 6.199949 3.794620 2.185678 1.083950 2.148947 42 H 6.871244 2.785553 3.220355 3.803435 4.735763 43 H 9.174496 5.481781 5.847130 5.997787 6.820327 44 H 10.458514 7.362189 7.631235 7.496434 8.361314 45 H 9.876667 7.649552 7.822929 7.502413 8.498961 46 H 7.764648 6.234940 6.340884 6.009648 7.152504 47 H 5.208630 4.405708 3.898969 3.484961 4.650803 48 H 5.129941 4.797227 5.017809 4.930797 6.210569 31 32 33 34 35 31 C 0.000000 32 C 1.380073 0.000000 33 C 2.375798 1.406910 0.000000 34 H 3.361759 2.156304 1.083939 0.000000 35 H 2.154425 1.084386 2.180445 2.507008 0.000000 36 O 1.373394 2.480985 3.698667 4.614135 2.806234 37 C 2.242574 3.598882 4.559412 5.586728 4.145464 38 O 2.263950 3.572093 4.108785 5.191345 4.417749 39 H 2.970743 4.262774 5.240130 6.240818 4.732276 40 H 2.991507 4.286631 5.268592 6.282377 4.754243 41 H 3.408981 3.933108 3.426787 4.315392 5.017411 42 H 5.151755 4.780621 3.809291 3.960216 5.507410 43 H 7.433267 7.338969 6.556712 6.784590 8.058651 44 H 9.237138 9.367680 8.586940 8.924649 10.199598 45 H 9.622159 9.895321 9.034912 9.462494 10.864436 46 H 8.362745 8.630030 7.683153 8.133606 9.662469 47 H 5.837716 6.126228 5.257093 5.821875 7.174926 48 H 7.323474 7.417553 6.345006 6.691499 8.426849 36 37 38 39 40 36 O 0.000000 37 C 1.433189 0.000000 38 O 2.322534 1.431637 0.000000 39 H 2.074130 1.096690 2.073781 0.000000 40 H 2.073041 1.096124 2.073378 1.803654 0.000000 41 H 4.411358 4.132548 2.792240 4.728274 4.733016 42 H 6.323241 6.664522 5.758406 7.609348 6.932535 43 H 8.384841 8.428426 7.468566 9.423647 8.404631 44 H 10.109430 9.855752 8.749025 10.766246 9.767046 45 H 10.525146 10.064615 8.768325 10.805750 10.120964 46 H 9.360801 8.908110 7.506799 9.507522 9.207067 47 H 6.877741 6.530610 5.154429 6.901162 7.187008 48 H 8.454875 8.191792 6.811995 8.620085 8.805305 41 42 43 44 45 41 H 0.000000 42 H 3.930255 0.000000 43 H 5.762417 2.843646 0.000000 44 H 6.941763 5.020142 2.486810 0.000000 45 H 6.674360 5.963723 4.314212 2.473131 0.000000 46 H 5.075906 5.398509 5.021798 4.308191 2.479862 47 H 2.619253 5.034219 6.440011 6.993326 5.918217 48 H 4.127320 5.348313 6.351549 6.587931 5.241174 46 47 48 46 H 0.000000 47 H 3.644117 0.000000 48 H 2.832466 1.748786 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.220036 1.651182 0.974245 2 6 0 1.930990 0.593540 0.188333 3 6 0 3.263618 0.053510 0.262114 4 6 0 4.384255 0.309454 1.069911 5 6 0 5.546852 -0.421759 0.860403 6 6 0 5.616199 -1.406676 -0.145803 7 6 0 4.526240 -1.677147 -0.966236 8 6 0 3.358451 -0.939472 -0.753387 9 7 0 2.143658 -0.974764 -1.418421 10 6 0 1.290012 -0.058279 -0.824904 11 6 0 -0.135281 0.125409 -1.240889 12 7 0 -0.644807 1.435715 -0.720206 13 6 0 0.196755 2.365959 0.077232 14 1 0 0.774481 2.991754 -0.624573 15 6 0 -0.654906 3.323627 0.928465 16 8 0 -0.243373 3.766569 1.996421 17 7 0 -1.866871 3.665166 0.416402 18 6 0 -2.649119 4.663302 1.140646 19 1 0 -2.138170 5.632655 1.164577 20 1 0 -3.617259 4.776930 0.649048 21 1 0 -2.801038 4.338384 2.172681 22 6 0 -2.229774 3.310725 -0.945326 23 6 0 -1.708479 1.951366 -1.405317 24 8 0 -2.250694 1.394655 -2.354107 25 1 0 -3.316928 3.256738 -1.029000 26 1 0 -1.892901 4.066223 -1.676013 27 1 0 -0.198455 0.184460 -2.333938 28 6 0 -1.020211 -1.049898 -0.798253 29 6 0 -0.903448 -1.554273 0.517368 30 6 0 -1.718049 -2.609854 0.863629 31 6 0 -2.614300 -3.181540 -0.037000 32 6 0 -2.740453 -2.711281 -1.328334 33 6 0 -1.924958 -1.624679 -1.693928 34 1 0 -2.022770 -1.196632 -2.684954 35 1 0 -3.439676 -3.157355 -2.026904 36 8 0 -3.278275 -4.222614 0.564258 37 6 0 -2.785470 -4.283430 1.908682 38 8 0 -1.785906 -3.270979 2.068050 39 1 0 -3.609621 -4.097518 2.607925 40 1 0 -2.340207 -5.268785 2.088415 41 1 0 -0.188139 -1.143611 1.220673 42 1 0 1.863421 -1.672500 -2.089656 43 1 0 4.581450 -2.433736 -1.744466 44 1 0 6.538763 -1.962974 -0.284489 45 1 0 6.418941 -0.234734 1.480506 46 1 0 4.338981 1.063838 1.850897 47 1 0 0.699102 1.239521 1.848346 48 1 0 1.898373 2.414750 1.359637 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1660215 0.1512738 0.0968175 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2728.3629479475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 473 RedAO= T EigKep= 3.44D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/385260/Gau-25353.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.002125 -0.003423 -0.009118 Ang= 1.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -1314.93905296 A.U. after 13 cycles NFock= 13 Conv=0.36D-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 -0.001256207 0.000824372 0.001447329 2 6 0.000018914 0.001134901 -0.002051122 3 6 0.001070431 -0.000066815 -0.000990189 4 6 -0.000357503 0.000159080 0.000132706 5 6 -0.000002505 -0.000276657 0.000362650 6 6 0.000232520 0.000277865 -0.000439569 7 6 -0.000199435 0.000061259 -0.000068757 8 6 -0.001002335 -0.000398088 0.000612197 9 7 0.001342548 0.002455223 -0.002019942 10 6 -0.002683051 -0.002450396 0.001599352 11 6 -0.000577867 0.000058721 -0.000684350 12 7 0.001391264 0.000953036 0.001714094 13 6 0.000941845 -0.002116655 0.000515767 14 1 -0.000166864 0.000125830 -0.000235256 15 6 0.001182661 0.001490787 -0.000032716 16 8 -0.000450805 -0.001251101 0.001393200 17 7 -0.000197417 -0.000919974 -0.000599917 18 6 -0.000696530 0.000164255 0.000052885 19 1 -0.000081438 -0.000372812 -0.000288191 20 1 -0.000326207 0.000295467 -0.000029441 21 1 0.000353116 -0.000050045 0.000044417 22 6 0.000051449 -0.000881515 0.000560046 23 6 -0.001533052 0.000021256 -0.000291218 24 8 0.000282149 0.000194471 0.000021225 25 1 -0.000555105 0.000298214 -0.000223369 26 1 0.000344458 0.000450467 -0.000093214 27 1 -0.000424331 0.000000772 0.000010337 28 6 0.001629121 0.000768246 -0.000910434 29 6 -0.000691907 -0.000460327 0.000159846 30 6 0.000493971 0.000168109 0.000036012 31 6 -0.000410904 -0.000434958 -0.000084600 32 6 -0.000133307 0.000202060 0.000415204 33 6 0.000930108 -0.000191820 -0.000722362 34 1 -0.000320764 -0.000301429 0.000115369 35 1 -0.000184249 0.000067281 -0.000006914 36 8 0.000015588 -0.000212756 -0.000169019 37 6 0.000093555 0.000240628 0.000015407 38 8 -0.000158893 -0.000360082 0.000098012 39 1 -0.000108139 0.000174156 -0.000154945 40 1 0.000088531 -0.000026179 0.000174087 41 1 0.000196347 0.000335320 -0.000299383 42 1 -0.000417566 -0.000604753 0.000422156 43 1 0.000039068 -0.000106913 0.000098310 44 1 0.000038026 -0.000098094 0.000225486 45 1 0.000156325 0.000082892 -0.000032264 46 1 0.000151310 0.000011920 -0.000102394 47 1 0.000907003 0.000340419 0.000454226 48 1 0.000986070 0.000224365 -0.000150754 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683051 RMS 0.000743241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001991418 RMS 0.000414263 Search for a local minimum. Step number 14 out of a maximum of 288 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 13 14 DE= -1.91D-04 DEPred=-3.42D-04 R= 5.58D-01 TightC=F SS= 1.41D+00 RLast= 5.38D-01 DXNew= 5.0454D+00 1.6151D+00 Trust test= 5.58D-01 RLast= 5.38D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00115 0.00374 0.00541 0.00749 0.00886 Eigenvalues --- 0.01078 0.01214 0.01343 0.01449 0.01692 Eigenvalues --- 0.01830 0.01888 0.02232 0.02539 0.02566 Eigenvalues --- 0.02727 0.02799 0.02805 0.02810 0.02815 Eigenvalues --- 0.02818 0.02822 0.02828 0.02858 0.02862 Eigenvalues --- 0.02865 0.02867 0.02869 0.02888 0.02998 Eigenvalues --- 0.03066 0.03128 0.03453 0.03915 0.04005 Eigenvalues --- 0.04789 0.05210 0.05682 0.05963 0.06137 Eigenvalues --- 0.06643 0.06752 0.06908 0.07426 0.07475 Eigenvalues --- 0.07667 0.09317 0.09943 0.10025 0.10367 Eigenvalues --- 0.11733 0.11814 0.12083 0.15536 0.15770 Eigenvalues --- 0.15972 0.15987 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16008 0.16051 0.16293 Eigenvalues --- 0.18902 0.19786 0.20731 0.21923 0.22066 Eigenvalues --- 0.22439 0.22522 0.22601 0.23318 0.23549 Eigenvalues --- 0.23799 0.24070 0.24316 0.24427 0.24640 Eigenvalues --- 0.24942 0.24993 0.25072 0.25612 0.26821 Eigenvalues --- 0.28106 0.28621 0.29858 0.30334 0.30828 Eigenvalues --- 0.31566 0.31689 0.31712 0.31770 0.31905 Eigenvalues --- 0.32102 0.32134 0.32150 0.32168 0.32237 Eigenvalues --- 0.32407 0.32767 0.33052 0.33251 0.33271 Eigenvalues --- 0.33329 0.33361 0.33391 0.33489 0.33539 Eigenvalues --- 0.35932 0.37594 0.38051 0.38772 0.39649 Eigenvalues --- 0.42006 0.44052 0.45567 0.48618 0.49208 Eigenvalues --- 0.50028 0.50809 0.51022 0.51814 0.52730 Eigenvalues --- 0.53141 0.54339 0.55741 0.55912 0.56827 Eigenvalues --- 0.56957 0.57073 0.57232 0.59071 0.63637 Eigenvalues --- 0.74189 0.99883 1.00966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-9.51507491D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59956 0.91421 -0.42782 -0.32313 0.23718 Iteration 1 RMS(Cart)= 0.02763527 RMS(Int)= 0.00030384 Iteration 2 RMS(Cart)= 0.00052594 RMS(Int)= 0.00005385 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00005385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82937 -0.00194 -0.00157 -0.00141 -0.00302 2.82635 R2 2.90468 0.00027 -0.00049 -0.00125 -0.00177 2.90291 R3 2.07430 0.00035 0.00000 0.00054 0.00054 2.07484 R4 2.06292 0.00088 -0.00087 0.00210 0.00123 2.06415 R5 2.72079 0.00005 0.00012 -0.00015 -0.00002 2.72077 R6 2.57888 0.00153 -0.00025 0.00180 0.00155 2.58044 R7 2.65496 -0.00004 0.00020 -0.00061 -0.00041 2.65455 R8 2.68996 0.00036 0.00067 -0.00034 0.00033 2.69029 R9 2.62543 0.00022 0.00057 0.00003 0.00060 2.62602 R10 2.05371 0.00015 -0.00023 0.00039 0.00016 2.05387 R11 2.66399 -0.00020 0.00026 -0.00053 -0.00028 2.66372 R12 2.05281 0.00017 -0.00031 0.00052 0.00021 2.05302 R13 2.62820 0.00029 0.00061 -0.00012 0.00049 2.62869 R14 2.05262 0.00022 -0.00029 0.00060 0.00031 2.05293 R15 2.64102 0.00005 0.00023 -0.00003 0.00019 2.64122 R16 2.05374 0.00011 -0.00020 0.00035 0.00015 2.05389 R17 2.61796 -0.00033 0.00102 -0.00082 0.00019 2.61815 R18 2.61911 -0.00170 -0.00006 -0.00092 -0.00098 2.61812 R19 1.90471 0.00077 0.00001 0.00087 0.00088 1.90559 R20 2.82718 -0.00092 0.00174 -0.00113 0.00064 2.82781 R21 2.83310 -0.00199 -0.00029 -0.00158 -0.00182 2.83127 R22 2.07202 0.00022 -0.00058 0.00069 0.00011 2.07212 R23 2.90328 -0.00153 0.00060 -0.00266 -0.00206 2.90122 R24 2.80895 -0.00005 0.00012 -0.00149 -0.00140 2.80756 R25 2.58186 0.00095 0.00097 0.00051 0.00143 2.58329 R26 2.08549 -0.00006 -0.00017 0.00009 -0.00007 2.08542 R27 2.90739 -0.00059 0.00053 -0.00100 -0.00037 2.90702 R28 2.31912 -0.00149 -0.00005 -0.00051 -0.00056 2.31856 R29 2.56872 0.00149 -0.00080 0.00259 0.00188 2.57059 R30 2.75972 0.00027 -0.00008 0.00053 0.00045 2.76018 R31 2.74605 0.00005 -0.00092 0.00035 -0.00060 2.74545 R32 2.07120 0.00029 -0.00065 0.00136 0.00071 2.07191 R33 2.06307 0.00033 -0.00009 0.00074 0.00065 2.06372 R34 2.06469 0.00006 -0.00017 -0.00015 -0.00032 2.06437 R35 2.88528 -0.00043 0.00059 -0.00165 -0.00113 2.88416 R36 2.06302 0.00066 -0.00032 0.00182 0.00150 2.06452 R37 2.08570 -0.00029 -0.00033 -0.00036 -0.00069 2.08501 R38 2.31761 -0.00030 0.00042 -0.00003 0.00039 2.31801 R39 2.67173 -0.00039 0.00023 -0.00018 0.00005 2.67178 R40 2.63965 -0.00024 0.00056 -0.00127 -0.00071 2.63894 R41 2.60324 -0.00001 0.00034 -0.00047 -0.00012 2.60312 R42 2.04837 0.00033 -0.00021 0.00034 0.00013 2.04850 R43 2.63291 0.00032 0.00045 0.00022 0.00067 2.63359 R44 2.59954 -0.00016 0.00015 -0.00027 -0.00012 2.59942 R45 2.60796 -0.00037 0.00046 -0.00097 -0.00051 2.60745 R46 2.59534 -0.00008 0.00026 -0.00028 -0.00002 2.59532 R47 2.65867 0.00025 0.00050 -0.00005 0.00045 2.65912 R48 2.04919 0.00016 -0.00032 0.00057 0.00025 2.04944 R49 2.04835 0.00035 -0.00043 0.00117 0.00074 2.04908 R50 2.70833 0.00018 0.00007 0.00022 0.00029 2.70862 R51 2.70540 0.00002 0.00002 -0.00021 -0.00020 2.70520 R52 2.07244 0.00024 -0.00038 0.00081 0.00043 2.07287 R53 2.07137 0.00019 -0.00030 0.00053 0.00023 2.07161 A1 1.91588 -0.00120 -0.00753 -0.00485 -0.01234 1.90355 A2 1.95889 0.00006 0.00213 0.00295 0.00515 1.96405 A3 1.96529 0.00003 0.00137 -0.00067 0.00064 1.96593 A4 1.89988 0.00113 0.00278 0.00557 0.00842 1.90830 A5 1.86966 0.00056 0.00300 -0.00098 0.00204 1.87170 A6 1.85052 -0.00048 -0.00146 -0.00181 -0.00332 1.84720 A7 2.31524 -0.00088 0.00144 -0.00002 0.00140 2.31664 A8 2.09913 0.00072 -0.00228 -0.00065 -0.00290 2.09623 A9 1.86882 0.00017 0.00082 0.00067 0.00149 1.87031 A10 2.34537 0.00040 0.00057 -0.00011 0.00048 2.34584 A11 1.86163 -0.00054 -0.00086 -0.00039 -0.00124 1.86039 A12 2.07616 0.00014 0.00027 0.00051 0.00078 2.07694 A13 2.07703 0.00000 -0.00011 -0.00003 -0.00014 2.07689 A14 2.10182 0.00009 0.00020 0.00016 0.00036 2.10218 A15 2.10432 -0.00009 -0.00009 -0.00013 -0.00022 2.10410 A16 2.11357 -0.00007 -0.00001 -0.00035 -0.00036 2.11320 A17 2.08875 -0.00004 -0.00006 0.00004 -0.00003 2.08873 A18 2.08087 0.00010 0.00008 0.00031 0.00039 2.08126 A19 2.11574 0.00011 0.00002 0.00038 0.00039 2.11614 A20 2.08373 0.00004 0.00010 0.00019 0.00029 2.08401 A21 2.08371 -0.00016 -0.00012 -0.00056 -0.00068 2.08303 A22 2.05145 0.00004 0.00012 -0.00004 0.00008 2.05152 A23 2.11530 -0.00012 -0.00016 -0.00042 -0.00058 2.11472 A24 2.11643 0.00008 0.00004 0.00046 0.00051 2.11694 A25 2.13237 -0.00022 -0.00028 -0.00046 -0.00073 2.13164 A26 1.87739 0.00007 0.00040 -0.00007 0.00032 1.87771 A27 2.27332 0.00015 -0.00013 0.00054 0.00042 2.27374 A28 1.89407 0.00082 -0.00042 0.00151 0.00111 1.89517 A29 2.19090 -0.00052 -0.00137 0.00051 -0.00081 2.19009 A30 2.17936 -0.00026 -0.00101 0.00156 0.00058 2.17994 A31 1.92250 -0.00052 0.00006 -0.00168 -0.00165 1.92085 A32 2.20839 -0.00041 -0.00240 -0.00180 -0.00409 2.20431 A33 2.15184 0.00092 0.00224 0.00334 0.00554 2.15738 A34 1.91190 -0.00020 -0.00177 0.00057 -0.00109 1.91081 A35 1.91632 0.00013 0.00047 0.00172 0.00213 1.91845 A36 1.95488 0.00024 0.00055 0.00315 0.00370 1.95858 A37 1.85414 0.00007 0.00097 -0.00130 -0.00034 1.85380 A38 1.95281 -0.00018 0.00048 -0.00171 -0.00127 1.95153 A39 1.87049 -0.00006 -0.00065 -0.00266 -0.00330 1.86718 A40 2.14227 0.00025 -0.00368 -0.00480 -0.00835 2.13392 A41 2.00457 -0.00091 0.00174 -0.00355 -0.00193 2.00265 A42 2.06416 0.00060 -0.00111 0.00228 0.00100 2.06516 A43 1.98118 0.00029 -0.00401 -0.00341 -0.00736 1.97383 A44 1.86116 0.00032 0.00422 0.00125 0.00555 1.86671 A45 1.91250 -0.00027 -0.00141 -0.00107 -0.00253 1.90997 A46 1.88609 0.00007 0.00277 0.00243 0.00535 1.89144 A47 1.95300 -0.00029 -0.00254 0.00356 0.00106 1.95406 A48 1.86363 -0.00011 0.00146 -0.00280 -0.00136 1.86227 A49 2.11825 -0.00140 0.00049 -0.00630 -0.00590 2.11235 A50 2.02810 -0.00003 -0.00081 0.00296 0.00229 2.03038 A51 2.13663 0.00143 0.00038 0.00326 0.00356 2.14019 A52 2.05160 0.00076 0.00278 -0.00092 0.00153 2.05313 A53 2.11109 0.00018 -0.00004 0.00152 0.00120 2.11229 A54 2.09170 -0.00089 0.00398 -0.00926 -0.00551 2.08620 A55 1.94507 -0.00015 -0.00144 0.00194 0.00050 1.94558 A56 1.89952 0.00025 0.00100 -0.00078 0.00022 1.89973 A57 1.91736 -0.00019 0.00036 -0.00191 -0.00155 1.91581 A58 1.90836 -0.00005 -0.00015 0.00018 0.00002 1.90838 A59 1.88306 0.00012 -0.00006 0.00057 0.00051 1.88357 A60 1.91026 0.00002 0.00030 0.00000 0.00030 1.91056 A61 1.99787 -0.00009 -0.00013 0.00211 0.00182 1.99969 A62 1.90984 -0.00004 0.00008 0.00002 0.00019 1.91003 A63 1.95756 -0.00034 -0.00135 -0.00021 -0.00156 1.95600 A64 1.84718 0.00013 0.00248 -0.00388 -0.00138 1.84580 A65 1.88154 0.00033 -0.00112 0.00178 0.00075 1.88229 A66 1.86195 0.00006 0.00028 -0.00017 0.00009 1.86204 A67 2.03841 -0.00025 -0.00019 0.00217 0.00177 2.04018 A68 2.16615 -0.00003 0.00047 -0.00081 -0.00027 2.16588 A69 2.07861 0.00027 -0.00021 -0.00134 -0.00148 2.07712 A70 2.08684 0.00133 -0.00075 0.00460 0.00385 2.09068 A71 2.09801 -0.00153 0.00080 -0.00517 -0.00438 2.09362 A72 2.09829 0.00020 -0.00003 0.00058 0.00055 2.09884 A73 2.04701 -0.00015 0.00011 -0.00062 -0.00051 2.04650 A74 2.12130 0.00019 0.00011 0.00049 0.00061 2.12191 A75 2.11465 -0.00004 -0.00020 0.00014 -0.00006 2.11459 A76 2.13213 -0.00001 -0.00005 0.00006 0.00001 2.13214 A77 2.23637 0.00007 0.00008 0.00028 0.00036 2.23673 A78 1.91456 -0.00006 -0.00002 -0.00034 -0.00036 1.91420 A79 2.12214 0.00011 0.00005 0.00025 0.00031 2.12244 A80 1.91668 -0.00008 -0.00021 0.00007 -0.00014 1.91654 A81 2.24432 -0.00003 0.00016 -0.00032 -0.00016 2.24416 A82 2.04130 -0.00025 -0.00009 -0.00035 -0.00044 2.04085 A83 2.11947 0.00006 0.00006 0.00000 0.00006 2.11953 A84 2.12241 0.00018 0.00003 0.00035 0.00039 2.12279 A85 2.12541 0.00009 0.00001 0.00009 0.00011 2.12552 A86 2.07396 0.00022 0.00000 0.00103 0.00102 2.07498 A87 2.08320 -0.00031 -0.00002 -0.00104 -0.00106 2.08214 A88 1.85106 0.00012 0.00019 0.00008 0.00026 1.85132 A89 1.89072 -0.00017 -0.00003 -0.00040 -0.00043 1.89029 A90 1.90976 0.00002 0.00003 -0.00001 0.00002 1.90978 A91 1.90884 0.00004 0.00003 -0.00009 -0.00006 1.90878 A92 1.91116 0.00005 0.00012 0.00004 0.00016 1.91132 A93 1.91119 -0.00001 0.00002 -0.00008 -0.00006 1.91113 A94 1.93169 0.00006 -0.00017 0.00052 0.00035 1.93204 A95 1.85132 0.00019 0.00013 0.00043 0.00056 1.85188 D1 2.59508 -0.00019 -0.01761 -0.00893 -0.02644 2.56864 D2 -0.54642 -0.00028 -0.02093 -0.00274 -0.02356 -0.56998 D3 -1.57282 0.00045 -0.01764 -0.00326 -0.02093 -1.59376 D4 1.56886 0.00037 -0.02096 0.00293 -0.01805 1.55080 D5 0.51384 -0.00010 -0.01717 -0.00397 -0.02110 0.49274 D6 -2.62767 -0.00019 -0.02049 0.00222 -0.01823 -2.64589 D7 0.81824 0.00051 0.02478 0.02014 0.04489 0.86313 D8 -1.25659 0.00005 0.02061 0.01830 0.03891 -1.21767 D9 3.01570 0.00013 0.01735 0.02144 0.03881 3.05451 D10 -1.33216 0.00046 0.02504 0.01595 0.04099 -1.29117 D11 2.87619 0.00000 0.02088 0.01411 0.03502 2.91121 D12 0.86529 0.00008 0.01762 0.01726 0.03491 0.90021 D13 2.95724 0.00018 0.02381 0.01583 0.03963 2.99687 D14 0.88241 -0.00028 0.01964 0.01399 0.03366 0.91607 D15 -1.12849 -0.00020 0.01638 0.01713 0.03356 -1.09493 D16 -0.01014 -0.00008 -0.00334 0.00673 0.00343 -0.00671 D17 3.14020 -0.00026 -0.00451 0.00454 0.00007 3.14027 D18 3.13137 0.00000 -0.00031 0.00114 0.00083 3.13220 D19 -0.00147 -0.00018 -0.00147 -0.00105 -0.00253 -0.00401 D20 3.12721 0.00030 0.00350 -0.00302 0.00053 3.12774 D21 -0.04604 0.00016 0.00238 -0.00798 -0.00558 -0.05161 D22 -0.01432 0.00024 0.00099 0.00175 0.00274 -0.01158 D23 3.09562 0.00010 -0.00014 -0.00321 -0.00336 3.09226 D24 -3.14121 -0.00012 -0.00105 -0.00183 -0.00289 3.13909 D25 0.00731 -0.00014 -0.00108 -0.00210 -0.00318 0.00412 D26 -0.00919 0.00007 0.00023 0.00057 0.00079 -0.00840 D27 3.13932 0.00005 0.00020 0.00029 0.00049 3.13982 D28 -3.13870 0.00005 0.00072 0.00073 0.00144 -3.13726 D29 0.01649 0.00006 0.00141 -0.00001 0.00141 0.01791 D30 0.01004 -0.00010 -0.00025 -0.00106 -0.00130 0.00873 D31 -3.11796 -0.00009 0.00045 -0.00180 -0.00133 -3.11929 D32 0.00240 -0.00002 -0.00013 0.00002 -0.00010 0.00229 D33 -3.13865 0.00000 0.00012 0.00003 0.00015 -3.13850 D34 3.13706 0.00000 -0.00010 0.00030 0.00020 3.13725 D35 -0.00399 0.00002 0.00015 0.00030 0.00045 -0.00354 D36 0.00418 -0.00002 0.00004 -0.00017 -0.00013 0.00405 D37 -3.14002 0.00002 0.00030 0.00015 0.00045 -3.13956 D38 -3.13795 -0.00004 -0.00021 -0.00018 -0.00039 -3.13833 D39 0.00104 0.00000 0.00005 0.00015 0.00020 0.00124 D40 -0.00353 0.00000 -0.00005 -0.00028 -0.00033 -0.00386 D41 3.13722 0.00002 0.00012 0.00004 0.00015 3.13737 D42 3.14068 -0.00004 -0.00031 -0.00061 -0.00092 3.13975 D43 -0.00176 -0.00002 -0.00014 -0.00029 -0.00044 -0.00220 D44 -0.00358 0.00006 0.00016 0.00090 0.00106 -0.00252 D45 3.12102 0.00005 -0.00071 0.00181 0.00109 3.12211 D46 3.13886 0.00004 -0.00001 0.00059 0.00058 3.13943 D47 -0.01973 0.00003 -0.00088 0.00150 0.00061 -0.01912 D48 -0.02536 0.00006 -0.00083 0.00102 0.00018 -0.02518 D49 -2.96704 -0.00019 0.01345 -0.01797 -0.00454 -2.97158 D50 3.13131 0.00007 -0.00006 0.00022 0.00016 3.13148 D51 0.18964 -0.00018 0.01422 -0.01877 -0.00456 0.18508 D52 0.02515 -0.00019 -0.00012 -0.00177 -0.00188 0.02326 D53 -3.08602 -0.00003 0.00118 0.00311 0.00423 -3.08179 D54 2.96846 0.00002 -0.01431 0.01691 0.00261 2.97107 D55 -0.14270 0.00018 -0.01301 0.02179 0.00872 -0.13398 D56 0.33631 0.00022 0.01346 0.00232 0.01576 0.35206 D57 2.36613 0.00026 0.01389 0.00206 0.01593 2.38206 D58 -1.84115 0.00043 0.01373 0.00186 0.01557 -1.82558 D59 -2.84084 0.00003 0.01209 -0.00336 0.00872 -2.83212 D60 -0.81102 0.00007 0.01251 -0.00361 0.00890 -0.80212 D61 1.26489 0.00024 0.01235 -0.00381 0.00853 1.27342 D62 0.00457 0.00001 -0.00874 0.01591 0.00715 0.01173 D63 2.73936 -0.00002 -0.01658 0.00020 -0.01648 2.72287 D64 -2.06424 -0.00007 -0.00891 0.01431 0.00540 -2.05884 D65 0.67055 -0.00010 -0.01675 -0.00141 -0.01824 0.65231 D66 2.18323 0.00005 -0.00897 0.01918 0.01023 2.19346 D67 -1.36517 0.00002 -0.01681 0.00347 -0.01341 -1.37858 D68 0.79257 -0.00005 0.00676 -0.00032 0.00647 0.79905 D69 -2.33824 -0.00001 0.00667 -0.00168 0.00503 -2.33321 D70 -1.36204 0.00016 0.00827 -0.00215 0.00609 -1.35595 D71 1.79034 0.00021 0.00818 -0.00350 0.00464 1.79498 D72 2.89533 0.00021 0.00722 0.00194 0.00916 2.90448 D73 -0.23548 0.00026 0.00713 0.00059 0.00771 -0.22777 D74 -0.57844 -0.00077 -0.01015 -0.02805 -0.03813 -0.61658 D75 1.48202 -0.00015 -0.00524 -0.02692 -0.03211 1.44990 D76 -2.75422 -0.00040 -0.00315 -0.02679 -0.02983 -2.78405 D77 2.98303 -0.00041 -0.00237 -0.01049 -0.01295 2.97008 D78 -1.23969 0.00021 0.00254 -0.00936 -0.00693 -1.24663 D79 0.80725 -0.00004 0.00462 -0.00922 -0.00465 0.80260 D80 -3.10242 0.00016 0.01675 -0.00027 0.01649 -3.08593 D81 0.03281 0.00007 0.01522 0.00467 0.01999 0.05280 D82 -0.34833 0.00007 0.00849 -0.01692 -0.00844 -0.35677 D83 2.78690 -0.00002 0.00697 -0.01198 -0.00494 2.78197 D84 0.41047 0.00011 -0.01091 0.03391 0.02309 0.43357 D85 -2.75284 0.00010 -0.00948 0.02998 0.02058 -2.73226 D86 2.62395 0.00006 -0.01898 0.03127 0.01233 2.63628 D87 -0.53936 0.00006 -0.01755 0.02735 0.00982 -0.52954 D88 -1.59885 -0.00008 -0.01587 0.03447 0.01857 -1.58028 D89 1.52103 -0.00008 -0.01444 0.03055 0.01606 1.53708 D90 -3.04924 0.00017 -0.01065 0.02085 0.01039 -3.03885 D91 -0.16354 0.00022 0.01603 -0.01830 -0.00229 -0.16583 D92 0.07039 0.00013 -0.00922 0.01676 0.00770 0.07809 D93 2.95609 0.00017 0.01746 -0.02239 -0.00498 2.95111 D94 1.10487 0.00039 -0.00316 0.03404 0.03089 1.13576 D95 -3.07242 0.00040 -0.00360 0.03497 0.03138 -3.04104 D96 -0.98120 0.00046 -0.00242 0.03334 0.03095 -0.95026 D97 -1.78379 0.00019 -0.02871 0.07111 0.04237 -1.74142 D98 0.32211 0.00019 -0.02915 0.07203 0.04287 0.36497 D99 2.41332 0.00025 -0.02797 0.07041 0.04243 2.45575 D100 0.63649 -0.00014 -0.00232 -0.00826 -0.01059 0.62590 D101 2.70612 -0.00008 0.00084 -0.01182 -0.01103 2.69508 D102 -1.51438 -0.00024 0.00041 -0.01215 -0.01176 -1.52614 D103 -2.76681 0.00014 0.02444 -0.04704 -0.02247 -2.78927 D104 -0.69718 0.00021 0.02760 -0.05060 -0.02291 -0.72009 D105 1.36550 0.00005 0.02717 -0.05093 -0.02363 1.34187 D106 -0.36488 -0.00006 -0.01075 0.02615 0.01543 -0.34945 D107 2.78274 0.00003 -0.00943 0.02146 0.01211 2.79485 D108 -2.46958 -0.00003 -0.01253 0.02755 0.01506 -2.45452 D109 0.67804 0.00005 -0.01120 0.02287 0.01174 0.68978 D110 1.82639 -0.00031 -0.01353 0.02879 0.01528 1.84167 D111 -1.30917 -0.00022 -0.01220 0.02411 0.01196 -1.29722 D112 -3.13999 0.00011 0.00089 -0.00145 -0.00052 -3.14051 D113 -0.02097 0.00020 0.00251 -0.00081 0.00174 -0.01923 D114 -0.00918 0.00005 0.00103 -0.00013 0.00090 -0.00828 D115 3.10984 0.00014 0.00265 0.00051 0.00316 3.11299 D116 3.12912 -0.00007 -0.00085 0.00226 0.00144 3.13056 D117 -0.05045 0.00001 -0.00108 0.00468 0.00363 -0.04682 D118 -0.00162 -0.00003 -0.00090 0.00087 -0.00003 -0.00165 D119 3.10200 0.00005 -0.00113 0.00329 0.00215 3.10415 D120 0.01406 -0.00006 -0.00048 -0.00083 -0.00131 0.01274 D121 3.13648 -0.00001 0.00039 -0.00103 -0.00064 3.13585 D122 -3.10505 -0.00015 -0.00211 -0.00147 -0.00357 -3.10862 D123 0.01737 -0.00010 -0.00124 -0.00167 -0.00289 0.01448 D124 -0.00813 0.00004 -0.00022 0.00109 0.00086 -0.00727 D125 3.12474 0.00007 0.00069 0.00058 0.00127 3.12601 D126 -3.13371 0.00000 -0.00096 0.00124 0.00029 -3.13342 D127 -0.00084 0.00002 -0.00004 0.00074 0.00069 -0.00014 D128 -3.14063 -0.00009 0.00024 -0.00348 -0.00324 3.13932 D129 -0.01627 -0.00005 0.00103 -0.00366 -0.00263 -0.01890 D130 -0.00305 -0.00001 0.00038 -0.00033 0.00005 -0.00300 D131 -3.14031 0.00003 0.00103 -0.00137 -0.00034 -3.14065 D132 -3.13415 -0.00005 -0.00071 0.00028 -0.00044 -3.13458 D133 0.01178 -0.00001 -0.00007 -0.00076 -0.00083 0.01094 D134 0.01755 0.00001 -0.00096 0.00251 0.00155 0.01910 D135 -3.13355 0.00004 0.00004 0.00196 0.00199 -3.13155 D136 0.00774 0.00001 0.00018 -0.00063 -0.00045 0.00729 D137 -3.09568 -0.00008 0.00041 -0.00311 -0.00269 -3.09837 D138 -3.13819 -0.00003 -0.00047 0.00041 -0.00006 -3.13825 D139 0.04157 -0.00012 -0.00024 -0.00206 -0.00229 0.03928 D140 -0.02743 -0.00003 0.00158 -0.00473 -0.00315 -0.03058 D141 2.05510 -0.00006 0.00173 -0.00492 -0.00319 2.05191 D142 -2.10948 0.00005 0.00156 -0.00435 -0.00279 -2.11227 D143 0.02694 0.00005 -0.00161 0.00517 0.00356 0.03050 D144 -2.05472 0.00009 -0.00170 0.00540 0.00370 -2.05102 D145 2.10750 -0.00001 -0.00158 0.00478 0.00320 2.11070 Item Value Threshold Converged? Maximum Force 0.001991 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.179989 0.001800 NO RMS Displacement 0.027783 0.001200 NO Predicted change in Energy=-1.653304D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067165 1.637219 0.555552 2 6 0 -0.004660 0.758500 1.764223 3 6 0 1.089034 0.282356 2.570484 4 6 0 2.483439 0.447945 2.532068 5 6 0 3.262516 -0.173189 3.500732 6 6 0 2.675659 -0.962442 4.510478 7 6 0 1.298749 -1.151024 4.570084 8 6 0 0.517833 -0.525103 3.594439 9 7 0 -0.852700 -0.549026 3.392992 10 6 0 -1.151828 0.243952 2.297008 11 6 0 -2.546299 0.514976 1.826632 12 7 0 -2.508522 1.022409 0.417441 13 6 0 -1.236607 1.186372 -0.332651 14 1 0 -0.956959 0.208587 -0.761098 15 6 0 -1.386931 2.160002 -1.514132 16 8 0 -0.434436 2.822876 -1.912520 17 7 0 -2.614487 2.215850 -2.097572 18 6 0 -2.755803 3.030068 -3.301936 19 1 0 -2.164051 2.625576 -4.131590 20 1 0 -3.809340 3.056530 -3.588271 21 1 0 -2.406679 4.046108 -3.104076 22 6 0 -3.649757 1.255084 -1.757194 23 6 0 -3.659597 0.824656 -0.292949 24 8 0 -4.678822 0.326806 0.173917 25 1 0 -4.631352 1.697218 -1.943050 26 1 0 -3.590049 0.344250 -2.377010 27 1 0 -3.119901 -0.419183 1.800420 28 6 0 -3.297036 1.476119 2.759167 29 6 0 -2.658584 2.650960 3.218607 30 6 0 -3.379749 3.475397 4.053931 31 6 0 -4.680306 3.172927 4.453029 32 6 0 -5.321072 2.029022 4.023186 33 6 0 -4.602254 1.182192 3.159331 34 1 0 -5.083218 0.293566 2.765905 35 1 0 -6.333557 1.796730 4.334787 36 8 0 -5.148282 4.151736 5.295116 37 6 0 -4.096027 5.119022 5.402758 38 8 0 -2.981316 4.658452 4.631670 39 1 0 -4.443089 6.081171 5.006468 40 1 0 -3.798659 5.217267 6.453318 41 1 0 -1.637165 2.886897 2.942680 42 1 0 -1.532458 -0.924022 4.036554 43 1 0 0.847975 -1.763035 5.346959 44 1 0 3.310419 -1.434076 5.255341 45 1 0 4.341798 -0.050188 3.483167 46 1 0 2.944540 1.057929 1.759688 47 1 0 -0.193167 2.697312 0.812148 48 1 0 0.839641 1.583083 -0.050995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495640 0.000000 3 C 2.689313 1.439770 0.000000 4 C 3.438978 2.622340 1.404728 0.000000 5 C 4.799837 3.815487 2.407676 1.389632 0.000000 6 C 5.470170 4.205671 2.798299 2.437262 1.409578 7 C 5.075086 3.635659 2.469203 2.848456 2.440504 8 C 3.775274 2.295719 1.423638 2.437018 2.768737 9 N 3.667124 2.254260 2.266726 3.586776 4.133746 10 C 2.479991 1.365509 2.257815 3.648566 4.594496 11 C 3.003527 2.554042 3.717940 5.079409 6.084284 12 N 2.521366 2.855310 4.257427 5.451727 6.651392 13 C 1.536151 2.469342 3.828060 4.752960 6.065091 14 H 2.136888 2.754365 3.910367 4.768498 6.009402 15 C 2.509716 3.823937 5.132256 5.855138 7.225648 16 O 2.762616 4.238489 5.373316 5.823113 7.207437 17 N 3.723268 4.883495 6.264600 7.109705 8.460950 18 C 4.903980 6.196352 7.537773 8.255460 9.631060 19 H 5.229061 6.550538 7.809676 8.411039 9.774101 20 H 5.761039 6.957421 8.343882 9.157637 10.521225 21 H 4.966784 6.346526 7.654179 8.284090 9.672937 22 C 4.281329 5.092514 6.490850 7.527638 8.801435 23 C 3.779653 4.194627 5.571609 6.771965 7.956340 24 O 4.809387 4.956130 6.246092 7.541454 8.624531 25 H 5.203692 6.002612 7.422712 8.497507 9.769664 26 H 4.762604 5.493308 6.809945 7.810061 9.042855 27 H 3.885573 3.330611 4.335930 5.717047 6.609600 28 C 3.913302 3.513492 4.549536 5.875594 6.804252 29 C 3.851621 3.569307 4.480512 5.636046 6.566189 30 C 5.156623 4.900562 5.689125 6.771890 7.598545 31 C 6.231355 5.909382 6.721954 7.901573 8.671319 32 C 6.307260 5.914505 6.800783 8.101458 8.876974 33 C 5.249166 4.823247 5.791995 7.151197 7.988004 34 H 5.643745 5.197238 6.175356 7.571843 8.391013 35 H 7.319544 6.909462 7.778236 9.099914 9.831624 36 O 7.389453 7.101979 7.829421 8.921640 9.626334 37 C 7.200700 6.999454 7.635441 8.564414 9.261390 38 O 5.851056 5.682636 6.321902 7.211119 7.975537 39 H 7.662119 7.651315 8.376434 9.264592 10.037957 40 H 7.843751 7.500842 7.957342 8.808370 9.361354 41 H 3.118489 2.929830 3.788710 4.805878 5.803655 42 H 4.563378 3.213804 3.236809 4.502577 4.882891 43 H 5.946157 4.463308 3.456956 3.935325 3.430185 44 H 6.552019 5.290089 3.884475 3.412054 2.161200 45 H 5.554929 4.743463 3.394709 2.146212 1.086410 46 H 3.294828 2.964365 2.168365 1.086861 2.155920 47 H 1.097960 2.168173 3.250815 3.896408 5.235456 48 H 1.092304 2.165132 2.937046 3.265398 4.644306 6 7 8 9 10 6 C 0.000000 7 C 1.391042 0.000000 8 C 2.384660 1.397673 0.000000 9 N 3.724110 2.525208 1.385465 0.000000 10 C 4.583066 3.621901 2.250010 1.385451 0.000000 11 C 6.054307 5.008641 3.687250 2.540446 1.496415 12 N 6.896979 6.038507 4.652627 3.750342 2.445278 13 C 6.586283 5.994019 4.629173 4.127882 2.794718 14 H 6.508205 5.946282 4.656611 4.223898 3.064513 15 C 7.908869 7.429230 6.077452 5.630640 4.272155 16 O 8.078132 7.798716 6.514781 6.300248 4.988549 17 N 9.041764 8.432490 7.051471 6.394899 5.033893 18 C 10.318659 9.792325 8.421160 7.826480 6.456265 19 H 10.534799 10.098160 8.764177 8.271462 6.929906 20 H 11.126413 10.504991 9.118324 8.395224 7.043398 21 H 10.435380 9.981639 8.620838 8.108144 6.723298 22 C 9.176710 8.385196 7.012692 6.132109 4.868119 23 C 8.148747 7.220637 5.863835 4.832374 3.651574 24 O 8.634599 7.565819 6.279406 5.076292 4.117531 25 H 10.105158 9.257403 7.881409 6.913550 5.674254 26 H 9.402341 8.625445 7.299910 6.448562 5.272705 27 H 6.420907 5.266033 4.057442 2.773688 2.135335 28 C 6.684815 5.594867 4.388143 3.236932 2.516693 29 C 6.571130 5.651731 4.507577 3.678525 2.985523 30 C 7.521357 6.599889 5.604130 4.797791 4.300308 31 C 8.438886 7.379658 6.436867 5.443086 5.067295 32 C 8.551842 7.364361 6.387503 5.197098 4.852707 33 C 7.706689 6.500458 5.414745 4.136529 3.678224 34 H 8.051165 6.787592 5.720880 4.358955 3.959565 35 H 9.423899 8.185152 7.271903 6.035673 5.780483 36 O 9.380006 8.379090 7.541219 6.645846 6.342797 37 C 9.145277 8.313268 7.510916 6.832649 6.486933 38 O 7.975619 7.216146 6.339489 5.760482 5.318409 39 H 10.026717 9.244662 8.381374 7.710623 7.228188 40 H 9.158614 8.371694 7.731759 7.162011 7.001035 41 H 5.989645 5.250985 4.087854 3.552990 2.763621 42 H 4.234894 2.889968 2.135017 1.008397 2.129569 43 H 2.163579 1.086870 2.170897 2.860786 4.162861 44 H 1.086361 2.143948 3.373924 4.645774 5.610630 45 H 2.159535 3.413704 3.854948 5.219174 5.627914 46 H 3.423601 3.935281 3.429462 4.434977 4.210880 47 H 5.941515 5.581899 4.316321 4.199340 3.023709 48 H 5.536939 5.388924 4.223411 4.389869 3.357430 11 12 13 14 15 11 C 0.000000 12 N 1.498244 0.000000 13 C 2.613153 1.485695 0.000000 14 H 3.052249 2.111542 1.103555 0.000000 15 C 3.900122 2.506604 1.538328 2.135406 0.000000 16 O 4.875205 3.601699 2.411972 2.904016 1.226931 17 N 4.277499 2.785825 2.464412 2.926203 1.360300 18 C 5.715925 4.233865 3.811014 4.201482 2.413932 19 H 6.332547 4.835544 4.166941 4.319620 2.769794 20 H 6.113586 4.677125 4.551429 4.923388 3.312684 21 H 6.066322 4.642651 4.150657 4.724171 2.669307 22 C 3.822196 2.466899 2.803094 3.055900 2.449151 23 C 2.414116 1.367016 2.450162 2.811220 2.905073 24 O 2.704538 2.292023 3.583896 3.839335 4.128761 25 H 4.467174 3.245565 3.791919 4.136931 3.305210 26 H 4.334647 3.072224 3.229127 3.092367 2.982490 27 H 1.096521 2.089162 3.267199 3.410834 4.543306 28 C 1.535259 2.512227 3.726749 4.413033 4.730463 29 C 2.551986 3.243644 4.096153 4.969786 4.925136 30 C 3.797313 4.472163 5.392105 6.302893 6.058458 31 C 4.303098 5.062346 6.221591 7.059586 6.890526 32 C 3.849227 4.682425 6.030442 6.726726 6.793859 33 C 2.539333 3.453579 4.849901 5.441126 5.756360 34 H 2.714262 3.560275 5.019420 5.428904 5.955237 35 H 4.719858 5.529563 6.938042 7.576151 7.668829 36 O 5.659216 6.368103 7.467687 8.354241 8.029983 37 C 6.032211 6.644982 7.519104 8.482879 7.996147 38 O 5.022536 5.586060 6.304271 7.278823 6.823136 39 H 6.685185 7.098788 7.921286 8.938969 8.199627 40 H 6.714623 7.462781 8.298289 9.230923 8.868120 41 H 2.774544 3.257669 3.712145 4.621038 4.522628 42 H 2.825305 4.223657 4.861198 4.963011 6.351575 43 H 5.394732 6.582167 6.730709 6.667341 8.213379 44 H 7.060878 7.956109 7.666019 7.556878 8.989342 45 H 7.106996 7.581294 6.870819 6.793937 7.916835 46 H 5.518025 5.615940 4.677218 4.722016 5.540226 47 H 3.365858 2.884781 2.163855 3.041748 2.669335 48 H 4.016332 3.426949 2.132490 2.370918 2.726028 16 17 18 19 20 16 O 0.000000 17 N 2.270540 0.000000 18 C 2.713329 1.460622 0.000000 19 H 2.820420 2.123205 1.096407 0.000000 20 H 3.775277 2.087247 1.092074 1.785467 0.000000 21 H 2.608801 2.099066 1.092417 1.769905 1.783583 22 C 3.580557 1.452828 2.517131 3.118225 2.573619 23 C 4.125234 2.506858 3.838579 4.496124 3.982817 24 O 5.347747 3.604112 4.804912 5.490520 4.728789 25 H 4.345360 2.088205 2.672217 3.426241 2.286959 26 H 4.039459 2.129012 2.960586 3.211926 2.978540 27 H 5.613251 4.732142 6.169597 6.735944 6.449332 28 C 5.642064 4.959938 6.280498 7.077247 6.561258 29 C 5.595074 5.334137 6.532278 7.366858 6.915367 30 C 6.685745 6.325588 7.395702 8.318826 7.665718 31 C 7.659645 6.934982 7.991471 8.962523 8.089167 32 C 7.729296 6.695087 7.825607 8.764875 7.827859 33 C 6.766552 5.714428 6.969362 7.822130 7.047835 34 H 7.063728 5.783011 7.051525 7.844441 7.045019 35 H 8.653407 7.441934 8.522969 9.473717 8.410328 36 O 8.714140 8.051063 8.993965 10.004878 9.050238 37 C 8.496636 8.177916 9.051609 10.042588 9.229011 38 O 7.258261 7.168232 8.102135 9.033007 8.415414 39 H 8.634708 8.291675 9.010313 10.031911 9.133434 40 H 9.329434 9.139392 10.051685 11.019486 10.271436 41 H 5.002361 5.177798 6.345635 7.098675 6.884797 42 H 7.115924 6.975463 8.425251 8.928445 8.897580 43 H 8.681888 9.123662 10.524469 10.870837 11.169472 44 H 9.139136 10.123823 11.399765 11.600218 12.209257 45 H 7.757599 9.201602 10.290848 10.366789 11.229335 46 H 5.293168 6.864548 7.874217 7.953765 8.843639 47 H 2.738209 3.815896 4.858345 5.322600 5.706962 48 H 2.574030 4.064464 5.058617 5.173027 6.024648 21 22 23 24 25 21 H 0.000000 22 C 3.339034 0.000000 23 C 4.455333 1.526230 0.000000 24 O 5.453538 2.376944 1.226637 0.000000 25 H 3.437214 1.092499 2.104402 2.522267 0.000000 26 H 3.953826 1.103339 2.139846 2.773619 1.761578 27 H 6.670950 3.967434 2.494112 2.373235 4.558202 28 C 6.463373 4.535502 3.141856 3.148613 4.892865 29 C 6.479677 5.262080 4.082700 4.330495 5.607508 30 C 7.246353 6.226705 5.099029 5.162917 6.379045 31 C 7.939878 6.580807 5.392636 5.139183 6.564293 32 C 7.959911 6.066718 4.779123 4.257570 6.015130 33 C 7.228612 5.008471 3.596480 3.106484 5.128391 34 H 7.463385 4.841255 3.415457 2.623555 4.934439 35 H 8.707282 6.678952 5.432397 4.712925 6.505278 36 O 8.835948 7.769894 6.671740 6.409147 7.660479 37 C 8.739065 8.148256 7.146546 7.116583 8.121343 38 O 7.781191 7.269615 6.277732 6.443309 7.397193 39 H 8.606356 8.346712 7.505240 7.518100 8.218898 40 H 9.728977 9.117761 8.051489 8.007632 9.142381 41 H 6.204770 5.366763 4.337321 4.844769 5.852423 42 H 8.743858 6.542093 5.131003 5.136550 7.227013 43 H 10.759131 8.933511 7.669609 7.853234 9.754005 44 H 11.515097 10.239691 9.190566 9.630656 11.166628 45 H 10.281700 9.645210 8.890822 9.615864 10.630837 46 H 7.824382 7.476101 6.919708 7.820796 8.456542 47 H 4.696348 4.541976 4.091969 5.113485 5.318721 48 H 5.091796 4.813874 4.569123 5.664119 5.790049 26 27 28 29 30 26 H 0.000000 27 H 4.272562 0.000000 28 C 5.267570 2.131370 0.000000 29 C 6.123681 3.413187 1.413846 0.000000 30 C 7.155788 4.507059 2.383352 1.377512 0.000000 31 C 7.472584 4.730164 2.767989 2.425615 1.393634 32 C 6.840864 3.972349 2.449524 2.850087 2.421090 33 C 5.690148 2.570684 1.396466 2.436933 2.748383 34 H 5.355530 2.301041 2.142178 3.411906 3.832084 35 H 7.394915 4.654125 3.435962 3.934590 3.409074 36 O 8.705548 6.100863 4.125177 3.572508 2.263998 37 C 9.142169 6.678426 4.571400 3.595564 2.243633 38 O 8.252544 5.815286 3.705832 2.476070 1.375555 39 H 9.389126 7.367779 5.250743 4.259959 2.971208 40 H 10.087840 7.340282 5.281531 4.283580 2.994437 41 H 6.211112 3.799135 2.186126 1.084020 2.148909 42 H 6.853904 2.788393 3.241316 3.836365 4.771549 43 H 9.154037 5.488890 5.862585 6.025711 6.854688 44 H 10.441824 7.369905 7.639279 7.514307 8.384788 45 H 9.869724 7.657985 7.823399 7.508098 8.507515 46 H 7.766753 6.241871 6.334912 6.005098 7.148730 47 H 5.219811 4.388050 3.862149 3.445500 4.611819 48 H 5.154338 4.807782 5.002054 4.905939 6.183407 31 32 33 34 35 31 C 0.000000 32 C 1.379806 0.000000 33 C 2.375452 1.407148 0.000000 34 H 3.361465 2.156186 1.084329 0.000000 35 H 2.154330 1.084519 2.181001 2.506839 0.000000 36 O 1.373383 2.480640 3.698366 4.613743 2.805915 37 C 2.242911 3.598895 4.559370 5.586820 4.145446 38 O 2.263904 3.571919 4.108479 5.191464 4.417591 39 H 2.969924 4.261174 5.238057 6.239091 4.730905 40 H 2.992955 4.288144 5.270478 6.284102 4.755413 41 H 3.409351 3.933779 3.427055 4.316469 5.018220 42 H 5.183377 4.803566 3.824828 3.962950 5.526481 43 H 7.464900 7.361332 6.570013 6.787526 8.079036 44 H 9.258503 9.381572 8.593516 8.923855 10.212336 45 H 9.629510 9.898777 9.034361 9.458518 10.867362 46 H 8.358564 8.624778 7.676493 8.126600 9.657125 47 H 5.797986 6.087100 5.219665 5.788589 7.136135 48 H 7.299565 7.399472 6.330965 6.684163 8.410440 36 37 38 39 40 36 O 0.000000 37 C 1.433342 0.000000 38 O 2.322211 1.431532 0.000000 39 H 2.074448 1.096918 2.073978 0.000000 40 H 2.073227 1.096247 2.073337 1.804160 0.000000 41 H 4.411544 4.132840 2.792460 4.726078 4.735743 42 H 6.357789 6.704982 5.798049 7.647564 6.977954 43 H 8.422726 8.474018 7.510699 9.467991 8.458124 44 H 10.136691 9.890413 8.780307 10.800822 9.808899 45 H 10.535698 10.079804 8.781705 10.820732 10.140755 46 H 9.357600 8.906965 7.505186 9.505346 9.208746 47 H 6.838532 6.493896 5.119432 6.863283 7.153499 48 H 8.428173 8.161317 6.781220 8.585916 8.776514 41 42 43 44 45 41 H 0.000000 42 H 3.966186 0.000000 43 H 5.794683 2.843864 0.000000 44 H 6.964036 5.019866 2.486008 0.000000 45 H 6.683307 5.964621 4.314436 2.473759 0.000000 46 H 5.073127 5.399608 5.022144 4.308543 2.480047 47 H 2.580743 5.030364 6.445400 7.006101 5.937088 48 H 4.098364 5.349812 6.350943 6.585225 5.236696 46 47 48 46 H 0.000000 47 H 3.664781 0.000000 48 H 2.825767 1.747345 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.278225 1.558159 0.996402 2 6 0 1.946500 0.483960 0.198628 3 6 0 3.255903 -0.111022 0.264947 4 6 0 4.384888 0.085521 1.077366 5 6 0 5.515729 -0.691963 0.858747 6 6 0 5.543967 -1.664651 -0.161051 7 6 0 4.444473 -1.876996 -0.986291 8 6 0 3.308621 -1.093461 -0.764022 9 7 0 2.093723 -1.068176 -1.429527 10 6 0 1.278730 -0.124777 -0.825158 11 6 0 -0.139676 0.126085 -1.230681 12 7 0 -0.582913 1.455851 -0.701534 13 6 0 0.318700 2.337290 0.084247 14 1 0 0.941889 2.914278 -0.620418 15 6 0 -0.465279 3.361865 0.922146 16 8 0 -0.012552 3.795229 1.976942 17 7 0 -1.658139 3.771706 0.412703 18 6 0 -2.364296 4.839430 1.116069 19 1 0 -1.804098 5.781310 1.082170 20 1 0 -3.341459 4.982790 0.649994 21 1 0 -2.497965 4.565405 2.165076 22 6 0 -2.054648 3.421195 -0.940306 23 6 0 -1.613410 2.031426 -1.391115 24 8 0 -2.188951 1.501945 -2.336124 25 1 0 -3.144790 3.424129 -1.011957 26 1 0 -1.686420 4.150121 -1.682218 27 1 0 -0.209792 0.192366 -2.322949 28 6 0 -1.078568 -1.005444 -0.788928 29 6 0 -0.989604 -1.519174 0.525273 30 6 0 -1.856026 -2.534537 0.865702 31 6 0 -2.778318 -3.057292 -0.038907 32 6 0 -2.878577 -2.576767 -1.328445 33 6 0 -2.008691 -1.530891 -1.688314 34 1 0 -2.082136 -1.096877 -2.679277 35 1 0 -3.597903 -2.985010 -2.029936 36 8 0 -3.495022 -4.065673 0.557485 37 6 0 -3.010198 -4.154710 1.903400 38 8 0 -1.959326 -3.196501 2.067069 39 1 0 -3.825705 -3.926751 2.600690 40 1 0 -2.617657 -5.162485 2.082445 41 1 0 -0.258103 -1.145339 1.232559 42 1 0 1.786564 -1.742995 -2.113002 43 1 0 4.469058 -2.624680 -1.774740 44 1 0 6.441782 -2.258658 -0.306876 45 1 0 6.394048 -0.551183 1.482464 46 1 0 4.370990 0.830356 1.868753 47 1 0 0.721090 1.159968 1.854633 48 1 0 1.988047 2.278103 1.409875 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1655736 0.1513257 0.0965628 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2727.8919882269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/385260/Gau-25353.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999671 -0.000077 -0.000512 0.025656 Ang= -2.94 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -1314.93928854 A.U. after 12 cycles NFock= 12 Conv=0.39D-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 0.000140619 -0.000606363 0.000026297 2 6 0.000277863 0.001229987 -0.000628447 3 6 0.000244905 0.000183973 -0.000768381 4 6 0.000011954 0.000033222 0.000258370 5 6 -0.000125960 -0.000123949 0.000094686 6 6 0.000049874 0.000137785 -0.000235182 7 6 -0.000122584 0.000049238 -0.000062347 8 6 -0.000770101 -0.000539321 0.000538776 9 7 0.000747609 0.001919980 -0.001256748 10 6 -0.001602405 -0.001487755 0.001663759 11 6 -0.000691232 -0.000403454 -0.000131391 12 7 0.001343223 -0.000346592 0.000602047 13 6 0.000183536 0.000553652 -0.000272341 14 1 0.000098260 0.000127482 0.000284988 15 6 0.000884398 0.000685515 0.000066292 16 8 -0.000881927 -0.000621464 0.000547100 17 7 0.000351284 -0.000378535 -0.000816039 18 6 -0.000498236 0.000314631 0.000288701 19 1 -0.000216283 -0.000327515 -0.000296245 20 1 -0.000151720 0.000257569 -0.000003616 21 1 0.000361780 -0.000155459 0.000046330 22 6 -0.000152937 -0.000545603 0.000677328 23 6 -0.001874740 0.000185058 0.000019593 24 8 0.000796757 0.000183537 -0.000158710 25 1 -0.000160479 0.000185278 -0.000314629 26 1 0.000260417 0.000204622 -0.000043098 27 1 -0.000134453 -0.000167299 0.000060517 28 6 0.001469707 0.000675664 -0.000699241 29 6 -0.000593805 -0.000494079 0.000028501 30 6 0.000173804 0.000136531 0.000117046 31 6 -0.000171185 -0.000230525 -0.000082186 32 6 -0.000134461 0.000032715 0.000356625 33 6 0.000387548 -0.000172132 -0.000212215 34 1 -0.000175799 -0.000023969 0.000085435 35 1 -0.000097120 0.000076068 -0.000046223 36 8 0.000027240 -0.000113587 -0.000073139 37 6 0.000001533 0.000100167 -0.000013484 38 8 -0.000005789 -0.000230520 0.000055048 39 1 -0.000067136 0.000074643 -0.000093111 40 1 0.000052187 -0.000004604 0.000059587 41 1 0.000177907 0.000198913 -0.000186744 42 1 -0.000133666 -0.000478285 0.000115516 43 1 0.000030543 -0.000064541 0.000054235 44 1 0.000010587 -0.000056749 0.000120171 45 1 0.000072831 0.000058029 -0.000022658 46 1 0.000084191 0.000003143 -0.000084403 47 1 0.000041236 0.000061950 0.000348701 48 1 0.000480224 -0.000097056 -0.000015073 ------------------------------------------------------------------- Cartesian Forces: Max 0.001919980 RMS 0.000502547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001417811 RMS 0.000237755 Search for a local minimum. Step number 15 out of a maximum of 288 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 14 15 DE= -2.36D-04 DEPred=-1.65D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 5.0454D+00 5.7673D-01 Trust test= 1.42D+00 RLast= 1.92D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00117 0.00424 0.00479 0.00722 0.00868 Eigenvalues --- 0.00937 0.01256 0.01350 0.01447 0.01691 Eigenvalues --- 0.01829 0.01884 0.02236 0.02541 0.02632 Eigenvalues --- 0.02719 0.02799 0.02801 0.02810 0.02815 Eigenvalues --- 0.02818 0.02819 0.02826 0.02858 0.02863 Eigenvalues --- 0.02865 0.02867 0.02869 0.02887 0.02998 Eigenvalues --- 0.03065 0.03124 0.03560 0.03900 0.04051 Eigenvalues --- 0.04873 0.05423 0.05710 0.06108 0.06218 Eigenvalues --- 0.06647 0.06778 0.06958 0.07430 0.07476 Eigenvalues --- 0.07670 0.09151 0.09940 0.10010 0.10338 Eigenvalues --- 0.11736 0.11811 0.12080 0.15538 0.15778 Eigenvalues --- 0.15942 0.15976 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16099 0.16322 Eigenvalues --- 0.19289 0.19727 0.20682 0.21779 0.22024 Eigenvalues --- 0.22328 0.22465 0.22598 0.23310 0.23513 Eigenvalues --- 0.23800 0.23912 0.24260 0.24472 0.24641 Eigenvalues --- 0.24929 0.24986 0.25136 0.25742 0.26728 Eigenvalues --- 0.28055 0.28648 0.29688 0.30321 0.30634 Eigenvalues --- 0.31560 0.31690 0.31729 0.31783 0.31971 Eigenvalues --- 0.32092 0.32127 0.32145 0.32179 0.32237 Eigenvalues --- 0.32316 0.32702 0.32973 0.33251 0.33268 Eigenvalues --- 0.33328 0.33361 0.33397 0.33466 0.33548 Eigenvalues --- 0.35983 0.37495 0.38027 0.38081 0.39647 Eigenvalues --- 0.41846 0.44223 0.45590 0.47758 0.48769 Eigenvalues --- 0.50025 0.50446 0.51014 0.51262 0.52667 Eigenvalues --- 0.53037 0.54331 0.55760 0.55910 0.56340 Eigenvalues --- 0.56849 0.56959 0.57226 0.58976 0.62946 Eigenvalues --- 0.73908 0.99984 1.00352 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.09846697D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32037 -0.40009 -0.11913 0.21502 -0.01618 Iteration 1 RMS(Cart)= 0.02447693 RMS(Int)= 0.00063677 Iteration 2 RMS(Cart)= 0.00067420 RMS(Int)= 0.00010419 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00010419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82635 -0.00065 -0.00152 -0.00116 -0.00269 2.82366 R2 2.90291 0.00020 -0.00078 -0.00029 -0.00108 2.90183 R3 2.07484 0.00014 0.00017 0.00012 0.00029 2.07513 R4 2.06415 0.00041 0.00105 0.00053 0.00158 2.06573 R5 2.72077 -0.00012 -0.00003 -0.00005 -0.00007 2.72071 R6 2.58044 0.00108 0.00127 0.00150 0.00274 2.58318 R7 2.65455 0.00006 -0.00009 -0.00003 -0.00012 2.65443 R8 2.69029 0.00046 0.00042 0.00053 0.00095 2.69124 R9 2.62602 -0.00001 0.00013 0.00019 0.00032 2.62634 R10 2.05387 0.00010 0.00015 0.00001 0.00016 2.05403 R11 2.66372 -0.00009 -0.00025 -0.00012 -0.00037 2.66335 R12 2.05302 0.00008 0.00018 -0.00006 0.00012 2.05314 R13 2.62869 0.00005 0.00018 0.00009 0.00026 2.62895 R14 2.05293 0.00011 0.00022 0.00001 0.00023 2.05316 R15 2.64122 -0.00008 -0.00009 0.00010 0.00000 2.64122 R16 2.05389 0.00006 0.00012 -0.00003 0.00008 2.05397 R17 2.61815 -0.00053 -0.00008 -0.00119 -0.00128 2.61687 R18 2.61812 -0.00142 -0.00116 -0.00148 -0.00265 2.61548 R19 1.90559 0.00034 0.00061 -0.00025 0.00036 1.90595 R20 2.82781 -0.00075 -0.00033 -0.00148 -0.00183 2.82599 R21 2.83127 -0.00051 -0.00175 0.00111 -0.00062 2.83065 R22 2.07212 0.00021 0.00013 0.00042 0.00055 2.07268 R23 2.90122 -0.00092 -0.00183 -0.00136 -0.00319 2.89803 R24 2.80756 0.00016 -0.00021 -0.00004 -0.00008 2.80748 R25 2.58329 0.00071 0.00090 0.00192 0.00293 2.58621 R26 2.08542 -0.00020 -0.00006 -0.00038 -0.00044 2.08498 R27 2.90702 -0.00007 -0.00042 0.00022 -0.00013 2.90689 R28 2.31856 -0.00120 -0.00057 -0.00100 -0.00156 2.31700 R29 2.57059 0.00062 0.00077 0.00120 0.00188 2.57247 R30 2.76018 0.00007 0.00014 0.00028 0.00041 2.76059 R31 2.74545 0.00019 0.00036 -0.00032 -0.00012 2.74533 R32 2.07191 0.00023 0.00013 0.00089 0.00102 2.07293 R33 2.06372 0.00016 0.00022 0.00039 0.00062 2.06434 R34 2.06437 -0.00002 0.00028 -0.00106 -0.00077 2.06360 R35 2.88416 -0.00023 -0.00059 -0.00132 -0.00197 2.88219 R36 2.06452 0.00027 0.00042 0.00083 0.00125 2.06578 R37 2.08501 -0.00013 -0.00021 -0.00072 -0.00093 2.08408 R38 2.31801 -0.00080 -0.00021 -0.00042 -0.00064 2.31737 R39 2.67178 -0.00047 -0.00044 -0.00043 -0.00086 2.67092 R40 2.63894 0.00011 -0.00017 0.00012 -0.00006 2.63888 R41 2.60312 0.00003 -0.00001 -0.00001 -0.00001 2.60311 R42 2.04850 0.00026 0.00027 0.00045 0.00072 2.04922 R43 2.63359 0.00012 0.00017 0.00045 0.00063 2.63421 R44 2.59942 -0.00013 -0.00021 -0.00005 -0.00026 2.59916 R45 2.60745 -0.00024 -0.00031 -0.00038 -0.00069 2.60677 R46 2.59532 -0.00007 -0.00006 -0.00004 -0.00010 2.59522 R47 2.65912 0.00015 0.00012 0.00044 0.00057 2.65969 R48 2.04944 0.00006 0.00016 -0.00007 0.00009 2.04953 R49 2.04908 0.00007 0.00045 -0.00032 0.00013 2.04922 R50 2.70862 0.00006 0.00014 0.00011 0.00026 2.70888 R51 2.70520 0.00001 0.00004 -0.00018 -0.00015 2.70506 R52 2.07287 0.00012 0.00021 0.00008 0.00029 2.07316 R53 2.07161 0.00007 0.00021 -0.00023 -0.00002 2.07158 A1 1.90355 -0.00020 -0.00340 -0.00102 -0.00449 1.89906 A2 1.96405 -0.00027 0.00068 -0.00040 0.00034 1.96438 A3 1.96593 0.00003 -0.00010 -0.00090 -0.00100 1.96493 A4 1.90830 0.00020 0.00344 0.00153 0.00498 1.91328 A5 1.87170 0.00027 0.00118 0.00032 0.00152 1.87322 A6 1.84720 0.00001 -0.00155 0.00063 -0.00093 1.84627 A7 2.31664 -0.00015 -0.00021 -0.00143 -0.00162 2.31502 A8 2.09623 0.00034 -0.00024 0.00156 0.00127 2.09750 A9 1.87031 -0.00019 0.00045 -0.00014 0.00032 1.87063 A10 2.34584 0.00032 0.00052 0.00014 0.00066 2.34650 A11 1.86039 -0.00025 -0.00054 -0.00007 -0.00062 1.85977 A12 2.07694 -0.00007 0.00003 -0.00006 -0.00003 2.07690 A13 2.07689 0.00000 0.00006 0.00005 0.00011 2.07699 A14 2.10218 0.00004 0.00022 0.00013 0.00035 2.10253 A15 2.10410 -0.00004 -0.00028 -0.00017 -0.00045 2.10365 A16 2.11320 0.00004 -0.00008 -0.00007 -0.00015 2.11306 A17 2.08873 -0.00007 -0.00016 -0.00015 -0.00031 2.08841 A18 2.08126 0.00003 0.00024 0.00022 0.00046 2.08171 A19 2.11614 0.00008 0.00011 0.00025 0.00037 2.11650 A20 2.08401 0.00002 0.00021 0.00025 0.00046 2.08448 A21 2.08303 -0.00011 -0.00032 -0.00051 -0.00083 2.08221 A22 2.05152 -0.00002 0.00005 -0.00016 -0.00011 2.05141 A23 2.11472 -0.00006 -0.00030 -0.00032 -0.00062 2.11410 A24 2.11694 0.00007 0.00025 0.00048 0.00073 2.11767 A25 2.13164 -0.00004 -0.00017 0.00000 -0.00017 2.13147 A26 1.87771 0.00000 -0.00001 -0.00038 -0.00041 1.87730 A27 2.27374 0.00004 0.00016 0.00041 0.00059 2.27433 A28 1.89517 0.00051 0.00078 0.00142 0.00222 1.89740 A29 2.19009 -0.00036 -0.00160 0.00080 -0.00072 2.18937 A30 2.17994 -0.00011 -0.00065 0.00203 0.00148 2.18142 A31 1.92085 -0.00007 -0.00072 -0.00069 -0.00142 1.91942 A32 2.20431 -0.00028 -0.00147 -0.00070 -0.00220 2.20211 A33 2.15738 0.00035 0.00216 0.00111 0.00330 2.16068 A34 1.91081 0.00005 -0.00055 -0.00020 -0.00073 1.91008 A35 1.91845 0.00009 0.00093 0.00136 0.00230 1.92075 A36 1.95858 -0.00034 0.00069 -0.00511 -0.00445 1.95413 A37 1.85380 0.00012 -0.00003 0.00385 0.00382 1.85762 A38 1.95153 -0.00001 0.00015 -0.00040 -0.00028 1.95126 A39 1.86718 0.00013 -0.00120 0.00108 -0.00011 1.86707 A40 2.13392 0.00029 -0.00104 -0.00154 -0.00272 2.13120 A41 2.00265 -0.00065 -0.00137 -0.00087 -0.00251 2.00014 A42 2.06516 0.00039 0.00073 0.00129 0.00242 2.06758 A43 1.97383 -0.00008 -0.00183 -0.00081 -0.00276 1.97107 A44 1.86671 -0.00009 0.00199 -0.00224 -0.00021 1.86649 A45 1.90997 0.00036 -0.00030 0.00069 0.00022 1.91020 A46 1.89144 -0.00003 0.00175 -0.00049 0.00124 1.89268 A47 1.95406 -0.00016 -0.00233 0.00466 0.00258 1.95664 A48 1.86227 0.00001 0.00116 -0.00226 -0.00109 1.86117 A49 2.11235 -0.00018 -0.00110 -0.00246 -0.00367 2.10868 A50 2.03038 0.00006 -0.00098 0.00304 0.00225 2.03264 A51 2.14019 0.00012 0.00206 -0.00043 0.00152 2.14171 A52 2.05313 0.00044 0.00126 0.00130 0.00342 2.05655 A53 2.11229 0.00008 -0.00022 0.00084 0.00148 2.11376 A54 2.08620 -0.00047 0.00077 -0.00700 -0.00543 2.08076 A55 1.94558 -0.00001 -0.00076 0.00172 0.00096 1.94654 A56 1.89973 0.00021 0.00052 0.00026 0.00078 1.90051 A57 1.91581 -0.00025 0.00031 -0.00282 -0.00251 1.91330 A58 1.90838 -0.00013 -0.00029 -0.00078 -0.00107 1.90731 A59 1.88357 0.00011 0.00006 0.00086 0.00091 1.88448 A60 1.91056 0.00007 0.00016 0.00076 0.00093 1.91149 A61 1.99969 0.00010 -0.00036 0.00292 0.00262 2.00231 A62 1.91003 -0.00016 0.00045 -0.00169 -0.00124 1.90879 A63 1.95600 -0.00027 -0.00166 -0.00207 -0.00376 1.95224 A64 1.84580 0.00019 0.00138 -0.00016 0.00119 1.84699 A65 1.88229 0.00013 -0.00007 0.00124 0.00118 1.88347 A66 1.86204 0.00005 0.00046 -0.00032 0.00014 1.86218 A67 2.04018 -0.00022 -0.00122 0.00201 0.00116 2.04134 A68 2.16588 -0.00012 -0.00017 -0.00043 -0.00072 2.16516 A69 2.07712 0.00035 0.00126 -0.00158 -0.00045 2.07667 A70 2.09068 0.00064 0.00279 0.00067 0.00346 2.09414 A71 2.09362 -0.00064 -0.00288 -0.00061 -0.00349 2.09014 A72 2.09884 0.00000 0.00006 -0.00010 -0.00004 2.09880 A73 2.04650 0.00000 -0.00020 -0.00003 -0.00023 2.04627 A74 2.12191 0.00006 0.00067 -0.00016 0.00051 2.12242 A75 2.11459 -0.00006 -0.00044 0.00021 -0.00023 2.11436 A76 2.13214 0.00003 0.00009 0.00004 0.00013 2.13227 A77 2.23673 -0.00003 0.00001 0.00007 0.00009 2.23681 A78 1.91420 0.00000 -0.00009 -0.00011 -0.00021 1.91399 A79 2.12244 0.00006 0.00017 0.00021 0.00038 2.12282 A80 1.91654 -0.00003 -0.00007 -0.00013 -0.00020 1.91634 A81 2.24416 -0.00002 -0.00009 -0.00008 -0.00017 2.24399 A82 2.04085 -0.00019 -0.00046 -0.00051 -0.00097 2.03988 A83 2.11953 0.00005 0.00004 0.00005 0.00009 2.11962 A84 2.12279 0.00014 0.00041 0.00046 0.00087 2.12367 A85 2.12552 0.00011 0.00034 0.00039 0.00073 2.12625 A86 2.07498 0.00013 0.00054 0.00093 0.00147 2.07645 A87 2.08214 -0.00024 -0.00085 -0.00129 -0.00214 2.08000 A88 1.85132 0.00004 0.00017 0.00003 0.00020 1.85151 A89 1.89029 -0.00006 -0.00029 -0.00008 -0.00037 1.88992 A90 1.90978 0.00000 -0.00002 -0.00007 -0.00009 1.90969 A91 1.90878 0.00002 0.00008 0.00005 0.00013 1.90891 A92 1.91132 0.00003 0.00007 0.00017 0.00024 1.91156 A93 1.91113 -0.00003 -0.00013 -0.00016 -0.00029 1.91085 A94 1.93204 0.00004 0.00027 0.00008 0.00036 1.93240 A95 1.85188 0.00005 0.00027 0.00009 0.00036 1.85224 D1 2.56864 0.00010 -0.00671 -0.00008 -0.00679 2.56185 D2 -0.56998 0.00016 -0.00702 0.00631 -0.00069 -0.57067 D3 -1.59376 0.00004 -0.00428 0.00087 -0.00340 -1.59716 D4 1.55080 0.00009 -0.00458 0.00727 0.00270 1.55351 D5 0.49274 -0.00013 -0.00585 0.00076 -0.00508 0.48765 D6 -2.64589 -0.00007 -0.00615 0.00715 0.00103 -2.64487 D7 0.86313 -0.00028 0.01021 0.00301 0.01319 0.87631 D8 -1.21767 -0.00013 0.00781 0.00557 0.01341 -1.20426 D9 3.05451 -0.00027 0.00553 0.00907 0.01470 3.06921 D10 -1.29117 0.00006 0.00933 0.00319 0.01248 -1.27870 D11 2.91121 0.00020 0.00693 0.00575 0.01271 2.92392 D12 0.90021 0.00006 0.00465 0.00925 0.01399 0.91420 D13 2.99687 -0.00019 0.00882 0.00152 0.01027 3.00714 D14 0.91607 -0.00005 0.00642 0.00408 0.01050 0.92657 D15 -1.09493 -0.00019 0.00414 0.00758 0.01179 -1.08314 D16 -0.00671 0.00004 -0.00002 0.00607 0.00606 -0.00065 D17 3.14027 0.00000 -0.00127 0.00420 0.00293 -3.13998 D18 3.13220 -0.00001 0.00024 0.00029 0.00053 3.13273 D19 -0.00401 -0.00005 -0.00101 -0.00159 -0.00259 -0.00660 D20 3.12774 0.00004 0.00054 -0.00040 0.00012 3.12785 D21 -0.05161 0.00001 0.00010 -0.00846 -0.00835 -0.05997 D22 -0.01158 0.00008 0.00031 0.00452 0.00482 -0.00675 D23 3.09226 0.00006 -0.00014 -0.00354 -0.00365 3.08861 D24 3.13909 0.00000 -0.00116 -0.00051 -0.00168 3.13742 D25 0.00412 -0.00004 -0.00130 -0.00188 -0.00319 0.00093 D26 -0.00840 0.00004 0.00021 0.00154 0.00175 -0.00665 D27 3.13982 0.00000 0.00006 0.00017 0.00023 3.14005 D28 -3.13726 -0.00002 0.00034 -0.00008 0.00027 -3.13699 D29 0.01791 -0.00001 0.00133 -0.00188 -0.00055 0.01736 D30 0.00873 -0.00005 -0.00068 -0.00161 -0.00228 0.00645 D31 -3.11929 -0.00004 0.00030 -0.00341 -0.00310 -3.12239 D32 0.00229 0.00000 0.00012 -0.00056 -0.00044 0.00185 D33 -3.13850 0.00000 0.00028 -0.00037 -0.00009 -3.13860 D34 3.13725 0.00003 0.00026 0.00082 0.00108 3.13833 D35 -0.00354 0.00003 0.00043 0.00100 0.00143 -0.00212 D36 0.00405 -0.00001 0.00001 -0.00046 -0.00045 0.00360 D37 -3.13956 0.00001 0.00016 0.00040 0.00057 -3.13900 D38 -3.13833 -0.00002 -0.00015 -0.00065 -0.00080 -3.13913 D39 0.00124 0.00000 0.00000 0.00022 0.00022 0.00145 D40 -0.00386 0.00000 -0.00045 0.00044 -0.00002 -0.00388 D41 3.13737 0.00001 -0.00024 0.00077 0.00053 3.13790 D42 3.13975 -0.00002 -0.00061 -0.00043 -0.00103 3.13872 D43 -0.00220 -0.00001 -0.00039 -0.00010 -0.00049 -0.00269 D44 -0.00252 0.00004 0.00079 0.00060 0.00139 -0.00113 D45 3.12211 0.00002 -0.00044 0.00284 0.00240 3.12451 D46 3.13943 0.00003 0.00058 0.00027 0.00084 3.14027 D47 -0.01912 0.00001 -0.00065 0.00251 0.00185 -0.01727 D48 -0.02518 0.00005 -0.00119 0.00461 0.00342 -0.02176 D49 -2.97158 -0.00018 0.00490 -0.01844 -0.01350 -2.98508 D50 3.13148 0.00006 -0.00009 0.00262 0.00253 3.13400 D51 0.18508 -0.00016 0.00600 -0.02043 -0.01440 0.17068 D52 0.02326 -0.00008 0.00055 -0.00578 -0.00524 0.01803 D53 -3.08179 -0.00004 0.00105 0.00206 0.00313 -3.07866 D54 2.97107 0.00011 -0.00566 0.01693 0.01129 2.98236 D55 -0.13398 0.00015 -0.00516 0.02477 0.01965 -0.11433 D56 0.35206 -0.00012 0.00409 0.00053 0.00461 0.35667 D57 2.38206 0.00010 0.00427 0.00585 0.01013 2.39219 D58 -1.82558 0.00010 0.00382 0.00485 0.00867 -1.81691 D59 -2.83212 -0.00016 0.00353 -0.00860 -0.00509 -2.83721 D60 -0.80212 0.00005 0.00371 -0.00329 0.00043 -0.80169 D61 1.27342 0.00006 0.00326 -0.00429 -0.00103 1.27239 D62 0.01173 0.00011 -0.00043 0.00936 0.00890 0.02063 D63 2.72287 0.00026 -0.00442 0.00689 0.00258 2.72545 D64 -2.05884 -0.00009 -0.00122 0.00569 0.00441 -2.05443 D65 0.65231 0.00006 -0.00521 0.00322 -0.00192 0.65039 D66 2.19346 -0.00031 0.00016 0.00233 0.00243 2.19589 D67 -1.37858 -0.00016 -0.00384 -0.00014 -0.00390 -1.38247 D68 0.79905 -0.00002 0.00633 0.01630 0.02263 0.82168 D69 -2.33321 0.00008 0.00790 0.02064 0.02854 -2.30467 D70 -1.35595 0.00018 0.00643 0.02070 0.02712 -1.32883 D71 1.79498 0.00028 0.00800 0.02503 0.03302 1.82801 D72 2.90448 -0.00004 0.00710 0.01565 0.02274 2.92723 D73 -0.22777 0.00007 0.00867 0.01998 0.02865 -0.19912 D74 -0.61658 -0.00006 -0.00711 -0.01166 -0.01875 -0.63533 D75 1.44990 -0.00024 -0.00458 -0.01528 -0.01987 1.43003 D76 -2.78405 -0.00035 -0.00341 -0.01564 -0.01893 -2.80298 D77 2.97008 0.00003 -0.00252 -0.00858 -0.01098 2.95909 D78 -1.24663 -0.00015 0.00001 -0.01219 -0.01211 -1.25873 D79 0.80260 -0.00026 0.00118 -0.01255 -0.01116 0.79144 D80 -3.08593 0.00003 0.01329 -0.00897 0.00439 -3.08153 D81 0.05280 -0.00012 0.00959 -0.00794 0.00168 0.05449 D82 -0.35677 0.00017 0.00902 -0.01205 -0.00298 -0.35974 D83 2.78197 0.00001 0.00532 -0.01102 -0.00569 2.77628 D84 0.43357 0.00005 -0.00727 0.01816 0.01088 0.44445 D85 -2.73226 0.00015 -0.00848 0.02480 0.01630 -2.71596 D86 2.63628 0.00010 -0.01161 0.02104 0.00933 2.64562 D87 -0.52954 0.00019 -0.01282 0.02768 0.01475 -0.51479 D88 -1.58028 -0.00003 -0.01010 0.02165 0.01160 -1.56867 D89 1.53708 0.00007 -0.01131 0.02829 0.01702 1.55411 D90 -3.03885 0.00001 -0.00411 0.00281 -0.00144 -3.04029 D91 -0.16583 0.00013 0.01388 -0.01851 -0.00453 -0.17036 D92 0.07809 0.00010 -0.00539 0.00954 0.00401 0.08210 D93 2.95111 0.00023 0.01261 -0.01178 0.00092 2.95203 D94 1.13576 0.00043 0.00956 0.05720 0.06662 1.20238 D95 -3.04104 0.00041 0.00906 0.05748 0.06641 -2.97463 D96 -0.95026 0.00047 0.00978 0.05688 0.06652 -0.88374 D97 -1.74142 0.00022 -0.00852 0.07696 0.06858 -1.67284 D98 0.36497 0.00020 -0.00903 0.07725 0.06837 0.43334 D99 2.45575 0.00026 -0.00831 0.07665 0.06847 2.52423 D100 0.62590 -0.00013 -0.00314 -0.00628 -0.00938 0.61652 D101 2.69508 0.00006 -0.00129 -0.00579 -0.00703 2.68805 D102 -1.52614 -0.00015 -0.00146 -0.00856 -0.00996 -1.53611 D103 -2.78927 0.00014 0.01559 -0.02671 -0.01115 -2.80042 D104 -0.72009 0.00033 0.01744 -0.02623 -0.00880 -0.72890 D105 1.34187 0.00011 0.01728 -0.02900 -0.01174 1.33013 D106 -0.34945 -0.00004 -0.00916 0.02204 0.01293 -0.33652 D107 2.79485 0.00011 -0.00560 0.02107 0.01550 2.81035 D108 -2.45452 -0.00002 -0.01047 0.02253 0.01207 -2.44245 D109 0.68978 0.00012 -0.00691 0.02155 0.01464 0.70442 D110 1.84167 -0.00023 -0.01163 0.02241 0.01081 1.85248 D111 -1.29722 -0.00008 -0.00807 0.02143 0.01338 -1.28384 D112 -3.14051 0.00013 0.00210 0.00325 0.00535 -3.13516 D113 -0.01923 0.00017 0.00356 0.00433 0.00789 -0.01134 D114 -0.00828 0.00002 0.00050 -0.00110 -0.00061 -0.00889 D115 3.11299 0.00006 0.00196 -0.00002 0.00194 3.11493 D116 3.13056 -0.00011 -0.00156 -0.00298 -0.00454 3.12602 D117 -0.04682 -0.00008 -0.00075 -0.00188 -0.00263 -0.04946 D118 -0.00165 -0.00001 -0.00001 0.00137 0.00136 -0.00029 D119 3.10415 0.00001 0.00080 0.00247 0.00327 3.10742 D120 0.01274 -0.00003 -0.00079 -0.00007 -0.00085 0.01189 D121 3.13585 0.00000 0.00016 -0.00009 0.00008 3.13592 D122 -3.10862 -0.00007 -0.00225 -0.00114 -0.00339 -3.11202 D123 0.01448 -0.00004 -0.00130 -0.00116 -0.00246 0.01201 D124 -0.00727 0.00003 0.00059 0.00104 0.00163 -0.00564 D125 3.12601 0.00005 0.00131 0.00083 0.00214 3.12814 D126 -3.13342 0.00000 -0.00020 0.00106 0.00085 -3.13257 D127 -0.00014 0.00002 0.00052 0.00084 0.00136 0.00121 D128 3.13932 -0.00007 -0.00108 -0.00425 -0.00534 3.13398 D129 -0.01890 -0.00004 -0.00023 -0.00427 -0.00450 -0.02340 D130 -0.00300 -0.00001 -0.00007 -0.00078 -0.00085 -0.00385 D131 -3.14065 0.00004 0.00070 0.00001 0.00072 -3.13994 D132 -3.13458 -0.00004 -0.00094 -0.00052 -0.00146 -3.13604 D133 0.01094 0.00002 -0.00017 0.00027 0.00011 0.01105 D134 0.01910 0.00001 -0.00057 0.00296 0.00239 0.02148 D135 -3.13155 0.00003 0.00022 0.00272 0.00294 -3.12861 D136 0.00729 0.00001 -0.00021 -0.00041 -0.00062 0.00667 D137 -3.09837 -0.00003 -0.00105 -0.00156 -0.00260 -3.10097 D138 -3.13825 -0.00005 -0.00098 -0.00121 -0.00219 -3.14044 D139 0.03928 -0.00008 -0.00183 -0.00235 -0.00418 0.03510 D140 -0.03058 -0.00003 0.00043 -0.00556 -0.00513 -0.03571 D141 2.05191 -0.00004 0.00034 -0.00544 -0.00511 2.04680 D142 -2.11227 0.00002 0.00071 -0.00535 -0.00464 -2.11691 D143 0.03050 0.00004 -0.00013 0.00606 0.00593 0.03643 D144 -2.05102 0.00007 0.00003 0.00609 0.00612 -2.04490 D145 2.11070 0.00002 -0.00027 0.00598 0.00571 2.11641 Item Value Threshold Converged? Maximum Force 0.001418 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.172325 0.001800 NO RMS Displacement 0.024512 0.001200 NO Predicted change in Energy=-1.163173D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071789 1.647054 0.561542 2 6 0 -0.011603 0.765219 1.766291 3 6 0 1.082065 0.287526 2.571611 4 6 0 2.475862 0.458805 2.538778 5 6 0 3.254442 -0.165220 3.506222 6 6 0 2.667404 -0.962399 4.509343 7 6 0 1.290877 -1.156152 4.564292 8 6 0 0.510382 -0.526988 3.590396 9 7 0 -0.859038 -0.551849 3.386157 10 6 0 -1.159407 0.241872 2.292821 11 6 0 -2.551867 0.516311 1.821544 12 7 0 -2.509829 1.032351 0.415952 13 6 0 -1.234647 1.188228 -0.330224 14 1 0 -0.952066 0.206642 -0.747303 15 6 0 -1.375573 2.149464 -1.522869 16 8 0 -0.414934 2.796621 -1.924979 17 7 0 -2.603901 2.216847 -2.105786 18 6 0 -2.740162 3.019682 -3.318610 19 1 0 -2.211745 2.563537 -4.164781 20 1 0 -3.800621 3.113147 -3.563617 21 1 0 -2.315488 4.011734 -3.151373 22 6 0 -3.652310 1.273013 -1.758593 23 6 0 -3.662897 0.840940 -0.295923 24 8 0 -4.683001 0.344551 0.169694 25 1 0 -4.627767 1.731477 -1.941069 26 1 0 -3.608372 0.363444 -2.380705 27 1 0 -3.129659 -0.415531 1.792826 28 6 0 -3.295861 1.475763 2.758440 29 6 0 -2.665696 2.660729 3.201623 30 6 0 -3.382700 3.477679 4.047802 31 6 0 -4.671709 3.158628 4.471830 32 6 0 -5.304077 2.004260 4.059031 33 6 0 -4.588644 1.164584 3.184953 34 1 0 -5.064578 0.266534 2.806916 35 1 0 -6.307667 1.759697 4.389606 36 8 0 -5.138238 4.135009 5.317449 37 6 0 -4.099418 5.119425 5.398901 38 8 0 -2.990606 4.668233 4.614032 39 1 0 -4.467855 6.072377 4.999275 40 1 0 -3.786266 5.232051 6.443402 41 1 0 -1.653652 2.911750 2.903827 42 1 0 -1.538179 -0.941656 4.021817 43 1 0 0.840823 -1.774166 5.336879 44 1 0 3.301179 -1.435957 5.254003 45 1 0 4.333318 -0.037680 3.492526 46 1 0 2.937569 1.074155 1.770909 47 1 0 -0.201632 2.706159 0.820941 48 1 0 0.839257 1.597932 -0.040566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494215 0.000000 3 C 2.687019 1.439735 0.000000 4 C 3.436848 2.622614 1.404665 0.000000 5 C 4.797842 3.815773 2.407841 1.389799 0.000000 6 C 5.467865 4.205481 2.798289 2.437136 1.409383 7 C 5.073148 3.635509 2.469532 2.848681 2.440706 8 C 3.773505 2.295566 1.424141 2.437375 2.769084 9 N 3.665158 2.253171 2.266256 3.586228 4.133354 10 C 2.480883 1.366960 2.259204 3.650032 4.595664 11 C 3.002827 2.553027 3.717580 5.078955 6.084065 12 N 2.518550 2.852351 4.254800 5.449079 6.649117 13 C 1.535580 2.463767 3.820872 4.746694 6.058222 14 H 2.136060 2.741284 3.893510 4.755272 5.993786 15 C 2.509390 3.820357 5.125579 5.847124 7.217102 16 O 2.760804 4.232582 5.362451 5.809236 7.192689 17 N 3.721679 4.880596 6.259925 7.103991 8.455121 18 C 4.905089 6.195471 7.534506 8.250696 9.625861 19 H 5.268537 6.576640 7.836350 8.446376 9.806610 20 H 5.750701 6.948191 8.334613 9.147623 10.512099 21 H 4.940813 6.327019 7.626639 8.243674 9.632997 22 C 4.282880 5.092878 6.491236 7.528932 8.802841 23 C 3.779037 4.194092 5.571685 6.772438 7.957276 24 O 4.807634 4.954599 6.245674 7.541547 8.625270 25 H 5.198762 5.998929 7.419666 8.494131 9.767275 26 H 4.776180 5.504157 6.821392 7.824852 9.057241 27 H 3.888559 3.334239 4.340440 5.722130 6.614766 28 C 3.905169 3.503653 4.540159 5.864745 6.794002 29 C 3.837437 3.563334 4.480482 5.632357 6.567100 30 C 5.144642 4.891526 5.682459 6.761176 7.590498 31 C 6.223703 5.896180 6.705220 7.881212 8.648944 32 C 6.303719 5.899336 6.778082 8.076326 8.846496 33 C 5.245670 4.808472 5.770820 7.129019 7.961507 34 H 5.645838 5.183063 6.151181 7.547655 8.359517 35 H 7.317988 6.892836 7.751163 9.070186 9.793855 36 O 7.380886 7.088624 7.812484 8.900000 9.602582 37 C 7.188826 6.990365 7.628144 8.551958 9.251430 38 O 5.836925 5.676056 6.320500 7.204737 7.974342 39 H 7.655218 7.646979 8.376136 9.261827 10.038460 40 H 7.825972 7.488394 7.946051 8.788868 9.345005 41 H 3.096458 2.932219 3.805399 4.816958 5.824088 42 H 4.563466 3.214226 3.237231 4.502579 4.882408 43 H 5.944868 4.463653 3.457670 3.935591 3.430097 44 H 6.549890 5.289975 3.884597 3.412289 2.161410 45 H 5.552833 4.743719 3.394774 2.146223 1.086475 46 H 3.293480 2.965312 2.168595 1.086946 2.155869 47 H 1.098113 2.167267 3.250001 3.894938 5.234501 48 H 1.093138 2.163818 2.932505 3.260231 4.639130 6 7 8 9 10 6 C 0.000000 7 C 1.391181 0.000000 8 C 2.384699 1.397675 0.000000 9 N 3.723693 2.524940 1.384790 0.000000 10 C 4.583418 3.621870 2.250120 1.384051 0.000000 11 C 6.054059 5.008640 3.687096 2.540600 1.495447 12 N 6.894825 6.036857 4.650839 3.749255 2.443590 13 C 6.578191 5.985873 4.621510 4.120732 2.789555 14 H 6.488416 5.924614 4.636011 4.203505 3.047391 15 C 7.900439 7.422303 6.071713 5.626939 4.271432 16 O 8.064214 7.787480 6.505532 6.294255 4.987066 17 N 9.036271 8.428307 7.047970 6.393095 5.033372 18 C 10.313853 9.789127 8.418982 7.826133 6.457799 19 H 10.558349 10.114404 8.780893 8.279620 6.942490 20 H 11.118368 10.498247 9.111270 8.389545 7.036910 21 H 10.404700 9.962149 8.604475 8.104741 6.722175 22 C 9.177301 8.385393 7.012823 6.131960 4.867419 23 C 8.149559 7.221491 5.864380 4.833135 3.650745 24 O 8.635342 7.566494 6.279491 5.076600 4.115085 25 H 10.103677 9.256807 7.880250 6.913482 5.672237 26 H 9.413606 8.633933 7.308286 6.453936 5.277694 27 H 6.425299 5.269790 4.061229 2.777230 2.136368 28 C 6.676138 5.588045 4.380713 3.231616 2.510721 29 C 6.578688 5.663914 4.516653 3.690356 2.990936 30 C 7.518714 6.601627 5.603808 4.800389 4.300399 31 C 8.417057 7.360592 6.419872 5.429805 5.058835 32 C 8.517532 7.330547 6.358834 5.171540 4.837747 33 C 7.676477 6.469711 5.387566 4.110546 3.661552 34 H 8.011995 6.745681 5.685393 4.323406 3.938941 35 H 9.379555 8.140674 7.235569 6.003142 5.762368 36 O 9.357598 8.360452 7.524881 6.633858 6.335296 37 C 9.141651 8.314730 7.510189 6.834805 6.487058 38 O 7.982985 7.228903 6.347840 5.770660 5.322967 39 H 10.031950 9.252234 8.385666 7.714018 7.229488 40 H 9.152139 8.373624 7.730935 7.167210 7.002113 41 H 6.021481 5.289161 4.120599 3.586163 2.783137 42 H 4.233797 2.888572 2.134169 1.008586 2.129233 43 H 2.163372 1.086913 2.171370 2.861626 4.163126 44 H 1.086484 2.143666 3.373776 4.645202 5.610752 45 H 2.159697 3.414104 3.855365 5.218835 5.629162 46 H 3.423385 3.935588 3.430077 4.434765 4.213110 47 H 5.940875 5.581909 4.316258 4.198468 3.025967 48 H 5.531644 5.384576 4.219873 4.387276 3.358311 11 12 13 14 15 11 C 0.000000 12 N 1.497916 0.000000 13 C 2.610871 1.485653 0.000000 14 H 3.042077 2.112246 1.103322 0.000000 15 C 3.903326 2.508686 1.538258 2.134343 0.000000 16 O 4.878804 3.602942 2.408755 2.895414 1.226104 17 N 4.280006 2.787659 2.466888 2.935125 1.361295 18 C 5.720446 4.236684 3.814610 4.209762 2.417450 19 H 6.335843 4.839060 4.189275 4.338306 2.801845 20 H 6.107611 4.672561 4.554599 4.949107 3.312732 21 H 6.083072 4.651913 4.135128 4.702892 2.646415 22 C 3.821119 2.468163 2.809363 3.074275 2.450972 23 C 2.413180 1.368565 2.453198 2.820404 2.906799 24 O 2.701823 2.292682 3.585088 3.844448 4.130564 25 H 4.465786 3.244994 3.795155 4.154633 3.305506 26 H 4.335720 3.078234 3.243349 3.122267 2.985154 27 H 1.096813 2.091969 3.266566 3.403126 4.544211 28 C 1.533574 2.510320 3.724395 4.403893 4.740357 29 C 2.552666 3.230460 4.085352 4.955108 4.924087 30 C 3.796869 4.464512 5.387284 6.292909 6.068368 31 C 4.301115 5.064081 6.225399 7.056155 6.915153 32 C 3.846427 4.693021 6.040838 6.728468 6.827286 33 C 2.535272 3.465014 4.858634 5.441047 5.784238 34 H 2.710547 3.581888 5.035825 5.435882 5.991763 35 H 4.716672 5.544595 6.952619 7.581707 7.709399 36 O 5.657353 6.368648 7.471127 8.350887 8.055431 37 C 6.031672 6.637827 7.515590 8.474497 8.009426 38 O 5.022842 5.574464 6.295990 7.266730 6.827450 39 H 6.681231 7.088199 7.919097 8.932568 8.215218 40 H 6.717404 7.456334 8.291277 9.219201 8.875543 41 H 2.777814 3.233372 3.688520 4.597889 4.500450 42 H 2.827442 4.224105 4.854770 4.940306 6.350197 43 H 5.395758 6.581711 6.723050 6.644947 8.207523 44 H 7.060543 7.954062 7.657915 7.536837 8.980716 45 H 7.106676 7.578847 6.864291 6.780201 7.907542 46 H 5.517939 5.613537 4.672810 4.714152 5.532491 47 H 3.364557 2.879830 2.167121 3.044689 2.679831 48 H 4.017098 3.427049 2.133738 2.375711 2.721559 16 17 18 19 20 16 O 0.000000 17 N 2.271653 0.000000 18 C 2.720045 1.460839 0.000000 19 H 2.880897 2.124486 1.096949 0.000000 20 H 3.774679 2.088244 1.092400 1.785496 0.000000 21 H 2.567615 2.097153 1.092009 1.770603 1.784103 22 C 3.581852 1.452765 2.513269 3.087138 2.581899 23 C 4.126472 2.508027 3.838619 4.476745 3.982427 24 O 5.349458 3.606377 4.806164 5.460648 4.730891 25 H 4.345429 2.087762 2.668360 3.387385 2.286011 26 H 4.040555 2.125946 2.947720 3.158148 2.999518 27 H 5.613353 4.733393 6.170832 6.723875 6.449282 28 C 5.654982 4.968773 6.294681 7.091512 6.550131 29 C 5.600576 5.326297 6.530530 7.381018 6.874679 30 C 6.704148 6.329524 7.408552 8.345856 7.631596 31 C 7.692227 6.959009 8.027523 8.999811 8.082653 32 C 7.767878 6.733580 7.876187 8.803771 7.848233 33 C 6.796676 5.747902 7.011034 7.850179 7.068315 34 H 7.100096 5.830376 7.106672 7.875241 7.091155 35 H 8.699052 7.491127 8.586690 9.518417 8.448128 36 O 8.749494 8.075061 9.031956 10.047216 9.039178 37 C 8.521155 8.184245 9.069261 10.077693 9.189188 38 O 7.272942 7.163434 8.106001 9.061121 8.363514 39 H 8.666143 8.295862 9.027240 10.068858 9.084347 40 H 9.344892 9.142104 10.064084 11.051409 10.228900 41 H 4.986487 5.146075 6.317505 7.099151 6.817468 42 H 7.113422 6.975630 8.427266 8.930870 8.893755 43 H 8.672001 9.120722 10.522448 10.881883 11.164572 44 H 9.124802 10.118273 11.394745 11.623329 12.201653 45 H 7.741351 9.195053 10.284607 10.403775 11.219529 46 H 5.278802 6.858746 7.869237 7.997881 8.832772 47 H 2.755678 3.817860 4.866037 5.377576 5.687066 48 H 2.561418 4.062453 5.057586 5.220168 6.019654 21 22 23 24 25 21 H 0.000000 22 C 3.350750 0.000000 23 C 4.474711 1.525189 0.000000 24 O 5.484782 2.375427 1.226301 0.000000 25 H 3.465695 1.093162 2.104884 2.526249 0.000000 26 H 3.946580 1.102846 2.139460 2.767619 1.761805 27 H 6.686453 3.966978 2.495182 2.371741 4.560257 28 C 6.505241 4.535608 3.141153 3.147285 4.891293 29 C 6.504492 5.244321 4.066801 4.315878 5.582160 30 C 7.297416 6.216709 5.089091 5.152378 6.361289 31 C 8.024512 6.588846 5.396374 5.140772 6.569929 32 C 8.059251 6.091617 4.797125 4.274027 6.044253 33 C 7.309072 5.032606 3.616386 3.126203 5.157422 34 H 7.555476 4.883786 3.452862 2.665826 4.988007 35 H 8.824711 6.714770 5.458306 4.738126 6.549832 36 O 8.927712 7.776205 6.673639 6.408915 7.663134 37 C 8.804350 8.137845 7.136316 7.105252 8.101390 38 O 7.822294 7.250912 6.261614 6.427330 7.367101 39 H 8.678248 8.328732 7.486989 7.495274 8.187634 40 H 9.783255 9.108493 8.044599 8.003200 9.124774 41 H 6.189785 5.330877 4.308563 4.821095 5.806154 42 H 8.751853 6.541210 5.131758 5.136447 7.228222 43 H 10.746597 8.934162 7.671422 7.855024 9.755180 44 H 11.483668 10.240411 9.191533 9.631591 11.165567 45 H 10.234538 9.646886 8.891780 9.616721 10.628025 46 H 7.775142 7.478197 6.920428 7.821080 8.452524 47 H 4.685317 4.540383 4.087393 5.107248 5.307483 48 H 5.045392 4.819892 4.572486 5.666613 5.789482 26 27 28 29 30 26 H 0.000000 27 H 4.272508 0.000000 28 C 5.267421 2.130030 0.000000 29 C 6.109709 3.415165 1.413388 0.000000 30 C 7.146684 4.506222 2.382785 1.377505 0.000000 31 C 7.476695 4.725420 2.767797 2.425988 1.393965 32 C 6.858417 3.964740 2.450261 2.850817 2.421318 33 C 5.707828 2.561917 1.396436 2.436485 2.747584 34 H 5.389001 2.288559 2.143115 3.412126 3.831444 35 H 7.421107 4.644849 3.436903 3.935368 3.409358 36 O 8.707856 6.096291 4.124860 3.572629 2.264067 37 C 9.131416 6.676823 4.570998 3.595661 2.243766 38 O 8.236455 5.815772 3.705168 2.475992 1.375417 39 H 9.369884 7.359690 5.246310 4.256603 2.969060 40 H 10.079675 7.345351 5.284803 4.286782 2.996596 41 H 6.183936 3.805748 2.186332 1.084401 2.149084 42 H 6.854288 2.788909 3.244916 3.862796 4.788888 43 H 9.161103 5.492807 5.858544 6.043450 6.861613 44 H 10.453158 7.374056 7.630654 7.523211 8.382898 45 H 9.885655 7.663405 7.812411 7.506812 8.497235 46 H 7.783980 6.247472 6.323935 5.996727 7.134911 47 H 5.229219 4.388947 3.852535 3.426561 4.596419 48 H 5.175096 4.813279 4.994853 4.891423 6.170342 31 32 33 34 35 31 C 0.000000 32 C 1.379442 0.000000 33 C 2.374692 1.407448 0.000000 34 H 3.360133 2.155190 1.084398 0.000000 35 H 2.154095 1.084566 2.181831 2.505936 0.000000 36 O 1.373331 2.480163 3.697703 4.612299 2.805452 37 C 2.243146 3.598710 4.558693 5.585739 4.145216 38 O 2.263899 3.571685 4.107499 5.190567 4.417335 39 H 2.968112 4.258275 5.233811 6.234607 4.728193 40 H 2.995027 4.290410 5.273100 6.286054 4.757392 41 H 3.410022 3.934925 3.427214 4.317519 5.019424 42 H 5.180140 4.781401 3.800253 3.920611 5.493687 43 H 7.447737 7.325926 6.538054 6.740840 8.030344 44 H 9.235202 9.344169 8.561138 8.881025 10.163135 45 H 9.605516 9.867615 9.007855 9.427781 10.828937 46 H 8.339131 8.603797 7.658432 8.109248 9.633376 47 H 5.789240 6.083817 5.216405 5.791727 7.135462 48 H 7.291655 7.396780 6.328813 6.688500 8.410179 36 37 38 39 40 36 O 0.000000 37 C 1.433477 0.000000 38 O 2.321949 1.431454 0.000000 39 H 2.074619 1.097071 2.074198 0.000000 40 H 2.073427 1.096235 2.073056 1.804499 0.000000 41 H 4.411833 4.132917 2.792397 4.722309 4.739244 42 H 6.357012 6.722575 5.825042 7.663881 7.002330 43 H 8.406420 8.481240 7.530396 9.479677 8.468850 44 H 10.112539 9.887511 8.789611 10.807305 9.803513 45 H 10.509616 10.066828 8.777428 10.819599 10.119554 46 H 9.336242 8.890766 7.492930 9.499729 9.183150 47 H 6.828635 6.478758 5.100553 6.854965 7.130343 48 H 8.418760 8.147345 6.764605 8.578233 8.754663 41 42 43 44 45 41 H 0.000000 42 H 4.013971 0.000000 43 H 5.839516 2.842906 0.000000 44 H 6.998302 5.018168 2.484875 0.000000 45 H 6.699963 5.964210 4.314457 2.474528 0.000000 46 H 5.073417 5.400222 5.022491 4.308691 2.479568 47 H 2.547360 5.033738 6.446217 7.005630 5.935637 48 H 4.075557 5.348333 6.347280 6.580122 5.231293 46 47 48 46 H 0.000000 47 H 3.663394 0.000000 48 H 2.821116 1.747516 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.278182 1.546541 0.998515 2 6 0 1.939898 0.470838 0.199970 3 6 0 3.246869 -0.129350 0.266579 4 6 0 4.374570 0.057522 1.082947 5 6 0 5.502245 -0.724672 0.863716 6 6 0 5.528080 -1.692788 -0.160219 7 6 0 4.429511 -1.896643 -0.989058 8 6 0 3.296712 -1.108937 -0.765943 9 7 0 2.082896 -1.076408 -1.431703 10 6 0 1.271611 -0.130208 -0.829941 11 6 0 -0.145515 0.127341 -1.232165 12 7 0 -0.581839 1.456684 -0.697169 13 6 0 0.331380 2.333244 0.080545 14 1 0 0.963632 2.894853 -0.628096 15 6 0 -0.435431 3.377577 0.909767 16 8 0 0.033201 3.818054 1.953652 17 7 0 -1.632178 3.789999 0.408940 18 6 0 -2.324751 4.873404 1.102213 19 1 0 -1.793754 5.826801 0.990978 20 1 0 -3.331453 4.970909 0.689439 21 1 0 -2.388003 4.645317 2.168261 22 6 0 -2.048575 3.427479 -0.934831 23 6 0 -1.614388 2.035982 -1.383629 24 8 0 -2.194197 1.507779 -2.326304 25 1 0 -3.140368 3.431152 -0.989395 26 1 0 -1.691420 4.152709 -1.684998 27 1 0 -0.220435 0.192707 -2.324462 28 6 0 -1.082640 -1.001575 -0.785854 29 6 0 -1.010842 -1.498422 0.535378 30 6 0 -1.873397 -2.517847 0.873450 31 6 0 -2.776387 -3.059609 -0.039918 32 6 0 -2.859261 -2.596565 -1.336676 33 6 0 -1.992155 -1.547184 -1.694219 34 1 0 -2.052133 -1.128896 -2.692897 35 1 0 -3.564016 -3.019251 -2.044447 36 8 0 -3.495118 -4.065826 0.557570 37 6 0 -3.034737 -4.131551 1.913515 38 8 0 -1.990895 -3.166399 2.080657 39 1 0 -3.863986 -3.895986 2.592056 40 1 0 -2.641152 -5.134520 2.115689 41 1 0 -0.296286 -1.107729 1.251406 42 1 0 1.778495 -1.741925 -2.125730 43 1 0 4.453087 -2.641536 -1.780234 44 1 0 6.422939 -2.291331 -0.306582 45 1 0 6.379432 -0.590975 1.490689 46 1 0 4.363151 0.799540 1.877133 47 1 0 0.716655 1.150299 1.854980 48 1 0 1.993665 2.259629 1.416294 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1651149 0.1518326 0.0966002 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2728.2623332623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/385260/Gau-25353.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001231 -0.000085 0.002479 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -1314.93947610 A.U. after 12 cycles NFock= 12 Conv=0.35D-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 0.000990298 -0.000685533 -0.000559974 2 6 0.000067837 0.000198417 0.000358236 3 6 -0.000259190 0.000296932 -0.000337213 4 6 0.000184330 -0.000088791 0.000198621 5 6 -0.000168088 0.000018135 -0.000092680 6 6 -0.000051374 0.000003492 0.000008144 7 6 -0.000031309 0.000084836 -0.000057492 8 6 -0.000233619 -0.000333726 0.000285480 9 7 0.000126086 0.000890386 -0.000393200 10 6 0.000385386 -0.000390649 0.000846792 11 6 -0.000325008 -0.000168791 -0.000174604 12 7 0.000368504 -0.000823730 0.000013994 13 6 -0.000430214 0.000931614 -0.000677562 14 1 0.000140399 0.000015944 0.000313341 15 6 -0.000348471 0.000742532 0.000595828 16 8 -0.000072128 -0.000121789 -0.000232297 17 7 0.000495573 0.000016516 -0.000669292 18 6 -0.000148070 0.000154624 0.000511647 19 1 -0.000353373 -0.000262584 -0.000316961 20 1 -0.000074872 0.000199879 0.000067099 21 1 0.000386150 -0.000288626 0.000136767 22 6 0.000001064 -0.000024891 0.000128996 23 6 -0.000770637 -0.000145356 0.000390135 24 8 0.000599188 0.000345191 0.000101512 25 1 0.000059779 -0.000020090 -0.000241305 26 1 -0.000027150 -0.000171984 0.000053616 27 1 0.000038976 -0.000002449 -0.000190597 28 6 0.000170978 0.000177780 -0.000177535 29 6 -0.000205809 -0.000109360 -0.000072640 30 6 -0.000026515 0.000064486 0.000066976 31 6 0.000045977 0.000055312 -0.000027949 32 6 -0.000037325 -0.000091319 0.000138130 33 6 0.000084044 0.000108092 0.000067201 34 1 -0.000096227 -0.000035118 -0.000140304 35 1 -0.000039670 0.000027086 -0.000052427 36 8 0.000049969 -0.000032007 0.000055123 37 6 -0.000060305 -0.000036269 -0.000029022 38 8 0.000091832 -0.000125553 -0.000005175 39 1 -0.000043847 0.000031310 -0.000059817 40 1 0.000013089 0.000013826 0.000011797 41 1 -0.000073510 0.000075315 -0.000018819 42 1 -0.000072234 -0.000352251 -0.000045988 43 1 -0.000013672 -0.000030664 0.000019174 44 1 0.000020300 -0.000026958 0.000020463 45 1 0.000030636 0.000017492 -0.000003183 46 1 0.000019152 0.000019617 -0.000036512 47 1 -0.000340693 0.000026185 0.000072045 48 1 -0.000066239 -0.000146510 0.000151431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990298 RMS 0.000287464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000669719 RMS 0.000154377 Search for a local minimum. Step number 16 out of a maximum of 288 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 14 15 16 DE= -1.88D-04 DEPred=-1.16D-04 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 5.0454D+00 6.0029D-01 Trust test= 1.61D+00 RLast= 2.00D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00060 0.00274 0.00497 0.00657 0.00861 Eigenvalues --- 0.00911 0.01234 0.01360 0.01447 0.01708 Eigenvalues --- 0.01853 0.01931 0.02244 0.02542 0.02652 Eigenvalues --- 0.02718 0.02797 0.02809 0.02812 0.02816 Eigenvalues --- 0.02819 0.02823 0.02832 0.02857 0.02863 Eigenvalues --- 0.02865 0.02866 0.02869 0.02892 0.02974 Eigenvalues --- 0.03061 0.03125 0.03599 0.03893 0.04365 Eigenvalues --- 0.04960 0.05433 0.05716 0.06176 0.06297 Eigenvalues --- 0.06654 0.06780 0.07082 0.07434 0.07473 Eigenvalues --- 0.07681 0.09404 0.09955 0.10060 0.10411 Eigenvalues --- 0.11807 0.12004 0.12077 0.15608 0.15804 Eigenvalues --- 0.15917 0.15988 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16029 0.16155 0.16454 Eigenvalues --- 0.19335 0.19734 0.20649 0.21876 0.22020 Eigenvalues --- 0.22392 0.22528 0.22599 0.23313 0.23483 Eigenvalues --- 0.23800 0.24006 0.24267 0.24476 0.24646 Eigenvalues --- 0.24975 0.25016 0.25136 0.25530 0.27178 Eigenvalues --- 0.28050 0.28660 0.30192 0.30433 0.31001 Eigenvalues --- 0.31590 0.31693 0.31741 0.31818 0.31992 Eigenvalues --- 0.32113 0.32125 0.32144 0.32211 0.32248 Eigenvalues --- 0.32391 0.32816 0.33251 0.33266 0.33324 Eigenvalues --- 0.33360 0.33396 0.33452 0.33536 0.34549 Eigenvalues --- 0.36069 0.37638 0.37877 0.39576 0.39825 Eigenvalues --- 0.42002 0.44485 0.45750 0.48618 0.49959 Eigenvalues --- 0.50221 0.50800 0.51017 0.51481 0.52902 Eigenvalues --- 0.53759 0.54388 0.55735 0.55908 0.56660 Eigenvalues --- 0.56888 0.57082 0.57391 0.59130 0.62728 Eigenvalues --- 0.74016 0.99787 1.01635 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.60377740D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.01909 -0.14730 -0.72947 -0.63938 0.49706 Iteration 1 RMS(Cart)= 0.07876061 RMS(Int)= 0.01079541 Iteration 2 RMS(Cart)= 0.01416928 RMS(Int)= 0.00048407 Iteration 3 RMS(Cart)= 0.00051790 RMS(Int)= 0.00017823 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00017823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82366 0.00037 -0.00520 -0.00037 -0.00553 2.81813 R2 2.90183 0.00032 -0.00229 0.00050 -0.00190 2.89992 R3 2.07513 0.00008 0.00092 0.00011 0.00103 2.07616 R4 2.06573 -0.00013 0.00357 -0.00093 0.00263 2.06836 R5 2.72071 -0.00018 -0.00004 -0.00035 -0.00054 2.72017 R6 2.58318 0.00015 0.00475 0.00151 0.00643 2.58961 R7 2.65443 0.00009 -0.00067 0.00034 -0.00033 2.65411 R8 2.69124 0.00029 0.00111 0.00129 0.00240 2.69364 R9 2.62634 -0.00012 0.00071 0.00025 0.00095 2.62729 R10 2.05403 0.00005 0.00053 -0.00028 0.00025 2.05428 R11 2.66335 0.00002 -0.00089 0.00017 -0.00074 2.66261 R12 2.05314 0.00003 0.00056 -0.00040 0.00016 2.05330 R13 2.62895 -0.00005 0.00055 0.00023 0.00078 2.62973 R14 2.05316 0.00004 0.00080 -0.00037 0.00043 2.05358 R15 2.64122 -0.00011 -0.00002 0.00027 0.00026 2.64149 R16 2.05397 0.00003 0.00041 -0.00029 0.00012 2.05408 R17 2.61687 -0.00029 -0.00157 -0.00188 -0.00330 2.61357 R18 2.61548 -0.00065 -0.00403 -0.00244 -0.00637 2.60911 R19 1.90595 0.00015 0.00175 -0.00117 0.00058 1.90653 R20 2.82599 0.00019 -0.00239 0.00042 -0.00174 2.82425 R21 2.83065 -0.00045 -0.00343 0.00055 -0.00297 2.82768 R22 2.07268 -0.00001 0.00096 -0.00027 0.00069 2.07337 R23 2.89803 -0.00001 -0.00598 -0.00014 -0.00612 2.89191 R24 2.80748 -0.00001 -0.00112 -0.00072 -0.00220 2.80528 R25 2.58621 -0.00029 0.00468 0.00126 0.00605 2.59226 R26 2.08498 -0.00010 -0.00063 -0.00023 -0.00086 2.08412 R27 2.90689 0.00011 -0.00054 0.00003 -0.00051 2.90637 R28 2.31700 -0.00005 -0.00240 -0.00090 -0.00329 2.31371 R29 2.57247 -0.00003 0.00435 0.00107 0.00537 2.57785 R30 2.76059 -0.00042 0.00085 -0.00118 -0.00033 2.76025 R31 2.74533 0.00026 0.00014 -0.00077 -0.00072 2.74461 R32 2.07293 0.00018 0.00191 0.00155 0.00346 2.07639 R33 2.06434 0.00008 0.00138 0.00055 0.00193 2.06627 R34 2.06360 -0.00009 -0.00063 -0.00273 -0.00336 2.06024 R35 2.88219 -0.00001 -0.00295 -0.00245 -0.00531 2.87688 R36 2.06578 -0.00002 0.00293 0.00053 0.00346 2.06924 R37 2.08408 0.00011 -0.00153 -0.00067 -0.00220 2.08187 R38 2.31737 -0.00060 -0.00065 -0.00068 -0.00133 2.31604 R39 2.67092 -0.00018 -0.00112 -0.00043 -0.00155 2.66936 R40 2.63888 0.00006 -0.00112 0.00059 -0.00051 2.63837 R41 2.60311 -0.00002 -0.00029 0.00011 -0.00018 2.60293 R42 2.04922 -0.00005 0.00107 -0.00010 0.00098 2.05020 R43 2.63421 -0.00004 0.00118 0.00070 0.00188 2.63610 R44 2.59916 -0.00009 -0.00059 0.00002 -0.00057 2.59859 R45 2.60677 0.00000 -0.00154 0.00000 -0.00155 2.60522 R46 2.59522 -0.00003 -0.00025 0.00009 -0.00015 2.59507 R47 2.65969 0.00003 0.00092 0.00076 0.00168 2.66138 R48 2.04953 0.00001 0.00056 -0.00047 0.00009 2.04962 R49 2.04922 0.00012 0.00128 -0.00054 0.00074 2.04995 R50 2.70888 -0.00004 0.00054 0.00003 0.00057 2.70945 R51 2.70506 0.00004 -0.00031 -0.00016 -0.00048 2.70457 R52 2.07316 0.00006 0.00099 -0.00022 0.00077 2.07393 R53 2.07158 0.00002 0.00051 -0.00087 -0.00036 2.07122 A1 1.89906 0.00018 -0.01007 -0.00279 -0.01352 1.88554 A2 1.96438 -0.00019 0.00408 -0.00084 0.00345 1.96784 A3 1.96493 0.00004 -0.00302 0.00141 -0.00136 1.96357 A4 1.91328 -0.00031 0.01175 0.00002 0.01190 1.92517 A5 1.87322 0.00012 0.00234 0.00076 0.00327 1.87648 A6 1.84627 0.00016 -0.00435 0.00162 -0.00286 1.84341 A7 2.31502 0.00024 -0.00277 -0.00088 -0.00350 2.31152 A8 2.09750 -0.00003 0.00149 0.00128 0.00248 2.09999 A9 1.87063 -0.00021 0.00126 -0.00044 0.00080 1.87144 A10 2.34650 0.00016 0.00093 0.00054 0.00148 2.34798 A11 1.85977 -0.00003 -0.00140 -0.00012 -0.00159 1.85818 A12 2.07690 -0.00013 0.00049 -0.00042 0.00011 2.07701 A13 2.07699 0.00000 0.00005 0.00018 0.00022 2.07722 A14 2.10253 0.00000 0.00073 0.00005 0.00078 2.10331 A15 2.10365 0.00000 -0.00077 -0.00022 -0.00099 2.10265 A16 2.11306 0.00008 -0.00046 0.00008 -0.00039 2.11266 A17 2.08841 -0.00005 -0.00043 -0.00023 -0.00066 2.08776 A18 2.08171 -0.00003 0.00089 0.00015 0.00105 2.08276 A19 2.11650 0.00000 0.00072 0.00017 0.00089 2.11739 A20 2.08448 0.00000 0.00083 0.00026 0.00108 2.08555 A21 2.08221 0.00000 -0.00154 -0.00043 -0.00197 2.08023 A22 2.05141 -0.00002 -0.00011 -0.00014 -0.00022 2.05120 A23 2.11410 0.00001 -0.00122 -0.00029 -0.00153 2.11257 A24 2.11767 0.00001 0.00134 0.00043 0.00175 2.11942 A25 2.13147 0.00007 -0.00068 0.00016 -0.00059 2.13088 A26 1.87730 -0.00006 -0.00044 -0.00061 -0.00083 1.87647 A27 2.27433 0.00000 0.00112 0.00049 0.00147 2.27579 A28 1.89740 0.00008 0.00375 0.00168 0.00513 1.90252 A29 2.18937 -0.00007 -0.00194 0.00208 -0.00069 2.18868 A30 2.18142 0.00001 0.00166 0.00362 0.00450 2.18592 A31 1.91942 0.00022 -0.00308 -0.00035 -0.00335 1.91607 A32 2.20211 -0.00012 -0.00519 -0.00061 -0.00604 2.19607 A33 2.16068 -0.00010 0.00776 0.00056 0.00817 2.16885 A34 1.91008 0.00012 -0.00082 0.00011 -0.00112 1.90895 A35 1.92075 0.00004 0.00405 0.00226 0.00626 1.92700 A36 1.95413 0.00008 -0.00151 -0.00316 -0.00437 1.94976 A37 1.85762 -0.00004 0.00309 0.00254 0.00582 1.86343 A38 1.95126 -0.00020 -0.00088 -0.00124 -0.00214 1.94912 A39 1.86707 -0.00001 -0.00358 -0.00014 -0.00379 1.86328 A40 2.13120 0.00034 -0.00620 -0.00405 -0.01109 2.12011 A41 2.00014 -0.00067 -0.00434 -0.00368 -0.00760 1.99254 A42 2.06758 0.00037 0.00331 0.00457 0.00795 2.07552 A43 1.97107 -0.00018 -0.00546 -0.00503 -0.01113 1.95994 A44 1.86649 -0.00018 0.00384 -0.00254 0.00148 1.86797 A45 1.91020 0.00043 -0.00108 -0.00102 -0.00174 1.90846 A46 1.89268 -0.00006 0.00534 -0.00017 0.00526 1.89794 A47 1.95664 -0.00009 0.00066 0.01018 0.01092 1.96756 A48 1.86117 0.00008 -0.00290 -0.00187 -0.00482 1.85636 A49 2.10868 0.00023 -0.00834 -0.00477 -0.01296 2.09572 A50 2.03264 -0.00009 0.00264 0.00569 0.00800 2.04064 A51 2.14171 -0.00014 0.00576 -0.00092 0.00501 2.14672 A52 2.05655 0.00012 0.00454 0.00214 0.00765 2.06420 A53 2.11376 0.00012 0.00172 0.00232 0.00458 2.11834 A54 2.08076 -0.00021 -0.01034 -0.01310 -0.02235 2.05841 A55 1.94654 0.00018 0.00099 0.00478 0.00578 1.95232 A56 1.90051 0.00009 0.00123 0.00003 0.00126 1.90177 A57 1.91330 -0.00044 -0.00360 -0.00782 -0.01141 1.90189 A58 1.90731 -0.00016 -0.00122 -0.00200 -0.00323 1.90408 A59 1.88448 0.00014 0.00144 0.00235 0.00380 1.88829 A60 1.91149 0.00019 0.00116 0.00269 0.00385 1.91534 A61 2.00231 -0.00002 0.00272 0.00559 0.00807 2.01039 A62 1.90879 -0.00013 -0.00071 -0.00311 -0.00371 1.90508 A63 1.95224 0.00013 -0.00581 -0.00085 -0.00667 1.94557 A64 1.84699 0.00019 0.00059 -0.00003 0.00063 1.84763 A65 1.88347 -0.00012 0.00275 -0.00009 0.00279 1.88627 A66 1.86218 -0.00005 0.00066 -0.00196 -0.00135 1.86083 A67 2.04134 -0.00015 0.00116 0.00396 0.00505 2.04639 A68 2.16516 -0.00031 -0.00099 -0.00177 -0.00267 2.16249 A69 2.07667 0.00045 -0.00030 -0.00217 -0.00237 2.07430 A70 2.09414 0.00029 0.00852 0.00039 0.00890 2.10304 A71 2.09014 -0.00021 -0.00907 0.00004 -0.00904 2.08109 A72 2.09880 -0.00008 0.00046 -0.00048 -0.00002 2.09879 A73 2.04627 0.00005 -0.00081 0.00017 -0.00065 2.04562 A74 2.12242 0.00003 0.00136 -0.00011 0.00124 2.12366 A75 2.11436 -0.00009 -0.00047 -0.00005 -0.00052 2.11384 A76 2.13227 0.00003 0.00020 0.00018 0.00039 2.13266 A77 2.23681 -0.00007 0.00041 -0.00014 0.00030 2.23711 A78 1.91399 0.00003 -0.00059 -0.00005 -0.00067 1.91332 A79 2.12282 -0.00002 0.00071 0.00013 0.00085 2.12367 A80 1.91634 0.00001 -0.00029 -0.00024 -0.00055 1.91579 A81 2.24399 0.00001 -0.00042 0.00011 -0.00029 2.24370 A82 2.03988 -0.00007 -0.00160 -0.00077 -0.00237 2.03751 A83 2.11962 0.00004 0.00016 0.00024 0.00040 2.12002 A84 2.12367 0.00003 0.00142 0.00052 0.00195 2.12561 A85 2.12625 0.00008 0.00105 0.00078 0.00183 2.12808 A86 2.07645 -0.00005 0.00267 0.00053 0.00319 2.07964 A87 2.08000 -0.00004 -0.00359 -0.00130 -0.00490 2.07510 A88 1.85151 -0.00003 0.00046 -0.00015 0.00025 1.85176 A89 1.88992 0.00002 -0.00090 0.00010 -0.00087 1.88904 A90 1.90969 -0.00002 -0.00011 -0.00023 -0.00032 1.90937 A91 1.90891 0.00000 0.00010 0.00013 0.00024 1.90916 A92 1.91156 0.00001 0.00039 0.00028 0.00068 1.91224 A93 1.91085 -0.00002 -0.00042 -0.00016 -0.00057 1.91028 A94 1.93240 0.00002 0.00091 -0.00011 0.00080 1.93319 A95 1.85224 -0.00004 0.00100 -0.00020 0.00071 1.85295 D1 2.56185 0.00025 -0.01662 0.00034 -0.01616 2.54570 D2 -0.57067 0.00028 -0.00636 0.00779 0.00165 -0.56902 D3 -1.59716 -0.00015 -0.00608 -0.00214 -0.00830 -1.60546 D4 1.55351 -0.00011 0.00418 0.00531 0.00950 1.56301 D5 0.48765 -0.00004 -0.01091 0.00037 -0.01052 0.47713 D6 -2.64487 0.00000 -0.00065 0.00782 0.00728 -2.63758 D7 0.87631 -0.00044 0.03052 0.01466 0.04494 0.92125 D8 -1.20426 -0.00014 0.02456 0.01948 0.04400 -1.16026 D9 3.06921 -0.00035 0.02644 0.02354 0.04974 3.11894 D10 -1.27870 -0.00012 0.02437 0.01752 0.04191 -1.23679 D11 2.92392 0.00018 0.01842 0.02234 0.04097 2.96488 D12 0.91420 -0.00004 0.02030 0.02639 0.04670 0.96090 D13 3.00714 -0.00022 0.02238 0.01519 0.03743 3.04457 D14 0.92657 0.00009 0.01643 0.02001 0.03648 0.96306 D15 -1.08314 -0.00013 0.01831 0.02407 0.04222 -1.04092 D16 -0.00065 0.00004 0.01095 0.00817 0.01919 0.01854 D17 -3.13998 0.00008 0.00441 0.00681 0.01129 -3.12870 D18 3.13273 0.00000 0.00165 0.00144 0.00311 3.13584 D19 -0.00660 0.00004 -0.00489 0.00007 -0.00479 -0.01139 D20 3.12785 -0.00007 -0.00080 -0.00137 -0.00237 3.12548 D21 -0.05997 -0.00004 -0.01469 -0.01066 -0.02522 -0.08518 D22 -0.00675 -0.00005 0.00708 0.00437 0.01141 0.00465 D23 3.08861 -0.00001 -0.00681 -0.00492 -0.01143 3.07718 D24 3.13742 0.00005 -0.00470 0.00109 -0.00363 3.13378 D25 0.00093 0.00003 -0.00656 -0.00114 -0.00772 -0.00679 D26 -0.00665 0.00000 0.00247 0.00259 0.00503 -0.00162 D27 3.14005 -0.00001 0.00060 0.00035 0.00094 3.14099 D28 -3.13699 -0.00004 0.00168 -0.00152 0.00020 -3.13679 D29 0.01736 -0.00003 0.00096 -0.00443 -0.00346 0.01390 D30 0.00645 -0.00001 -0.00366 -0.00263 -0.00625 0.00021 D31 -3.12239 0.00001 -0.00439 -0.00554 -0.00990 -3.13229 D32 0.00185 0.00000 -0.00044 -0.00093 -0.00136 0.00049 D33 -3.13860 0.00000 0.00016 -0.00082 -0.00065 -3.13925 D34 3.13833 0.00002 0.00143 0.00131 0.00273 3.14106 D35 -0.00212 0.00001 0.00203 0.00142 0.00344 0.00133 D36 0.00360 0.00000 -0.00059 -0.00085 -0.00143 0.00217 D37 -3.13900 -0.00001 0.00095 0.00012 0.00108 -3.13792 D38 -3.13913 0.00000 -0.00118 -0.00096 -0.00214 -3.14128 D39 0.00145 -0.00001 0.00036 0.00001 0.00037 0.00182 D40 -0.00388 0.00000 -0.00049 0.00086 0.00038 -0.00350 D41 3.13790 -0.00001 0.00051 0.00115 0.00164 3.13954 D42 3.13872 0.00001 -0.00203 -0.00011 -0.00213 3.13659 D43 -0.00269 0.00000 -0.00104 0.00017 -0.00087 -0.00356 D44 -0.00113 0.00001 0.00263 0.00088 0.00347 0.00233 D45 3.12451 -0.00001 0.00351 0.00451 0.00802 3.13253 D46 3.14027 0.00002 0.00163 0.00059 0.00220 -3.14071 D47 -0.01727 0.00000 0.00252 0.00423 0.00676 -0.01051 D48 -0.02176 0.00000 0.00321 0.00713 0.01039 -0.01137 D49 -2.98508 -0.00013 -0.01804 -0.03665 -0.05451 -3.03960 D50 3.13400 0.00001 0.00243 0.00390 0.00634 3.14034 D51 0.17068 -0.00012 -0.01883 -0.03988 -0.05856 0.11212 D52 0.01803 0.00003 -0.00656 -0.00727 -0.01382 0.00420 D53 -3.07866 0.00000 0.00721 0.00179 0.00903 -3.06963 D54 2.98236 0.00015 0.01403 0.03606 0.05029 3.03265 D55 -0.11433 0.00012 0.02780 0.04512 0.07315 -0.04118 D56 0.35667 -0.00014 0.01233 -0.00913 0.00299 0.35966 D57 2.39219 -0.00010 0.01793 -0.00468 0.01303 2.40522 D58 -1.81691 -0.00003 0.01516 -0.00538 0.00961 -1.80730 D59 -2.83721 -0.00009 -0.00361 -0.01967 -0.02339 -2.86059 D60 -0.80169 -0.00005 0.00199 -0.01521 -0.01334 -0.81503 D61 1.27239 0.00002 -0.00079 -0.01592 -0.01676 1.25563 D62 0.02063 0.00010 0.01330 0.03310 0.04601 0.06663 D63 2.72545 0.00028 -0.00360 0.02654 0.02286 2.74831 D64 -2.05443 0.00000 0.00719 0.02892 0.03585 -2.01857 D65 0.65039 0.00019 -0.00971 0.02236 0.01270 0.66310 D66 2.19589 0.00015 0.01012 0.02823 0.03808 2.23397 D67 -1.38247 0.00033 -0.00678 0.02167 0.01493 -1.36754 D68 0.82168 0.00000 0.03456 0.02148 0.05593 0.87761 D69 -2.30467 0.00000 0.04046 0.02484 0.06518 -2.23949 D70 -1.32883 -0.00007 0.03743 0.02461 0.06219 -1.26664 D71 1.82801 -0.00007 0.04333 0.02796 0.07144 1.89945 D72 2.92723 0.00009 0.03633 0.02230 0.05859 2.98582 D73 -0.19912 0.00010 0.04223 0.02565 0.06784 -0.13128 D74 -0.63533 0.00020 -0.03636 -0.03756 -0.07375 -0.70907 D75 1.43003 -0.00017 -0.03133 -0.04389 -0.07521 1.35482 D76 -2.80298 -0.00016 -0.03112 -0.04031 -0.07129 -2.87427 D77 2.95909 0.00026 -0.01705 -0.02870 -0.04556 2.91353 D78 -1.25873 -0.00012 -0.01202 -0.03502 -0.04703 -1.30576 D79 0.79144 -0.00011 -0.01180 -0.03144 -0.04311 0.74833 D80 -3.08153 -0.00004 0.01393 -0.00760 0.00676 -3.07478 D81 0.05449 -0.00001 0.01292 -0.00327 0.00994 0.06443 D82 -0.35974 0.00014 -0.00473 -0.01611 -0.02071 -0.38045 D83 2.77628 0.00018 -0.00574 -0.01179 -0.01753 2.75875 D84 0.44445 0.00015 0.01718 0.05609 0.07367 0.51812 D85 -2.71596 0.00008 0.02038 0.05615 0.07698 -2.63898 D86 2.64562 0.00018 0.00969 0.05622 0.06581 2.71143 D87 -0.51479 0.00011 0.01289 0.05628 0.06912 -0.44567 D88 -1.56867 0.00010 0.01473 0.06056 0.07535 -1.49332 D89 1.55411 0.00003 0.01793 0.06062 0.07866 1.63277 D90 -3.04029 0.00000 0.00663 0.00368 0.01043 -3.02986 D91 -0.17036 0.00013 0.00175 -0.03416 -0.03241 -0.20277 D92 0.08210 -0.00007 0.00970 0.00370 0.01364 0.09574 D93 2.95203 0.00006 0.00482 -0.03414 -0.02920 2.92283 D94 1.20238 0.00045 0.09628 0.13281 0.22898 1.43136 D95 -2.97463 0.00043 0.09619 0.13336 0.22946 -2.74517 D96 -0.88374 0.00045 0.09622 0.13198 0.22810 -0.65564 D97 -1.67284 0.00028 0.09862 0.16750 0.26621 -1.40662 D98 0.43334 0.00026 0.09854 0.16804 0.26669 0.70002 D99 2.52423 0.00027 0.09856 0.16666 0.26533 2.78955 D100 0.61652 -0.00010 -0.01745 -0.01419 -0.03178 0.58474 D101 2.68805 0.00003 -0.01543 -0.01281 -0.02837 2.65968 D102 -1.53611 -0.00003 -0.01865 -0.01775 -0.03642 -1.57252 D103 -2.80042 0.00008 -0.01982 -0.05018 -0.06993 -2.87035 D104 -0.72890 0.00021 -0.01781 -0.04880 -0.06652 -0.79541 D105 1.33013 0.00015 -0.02102 -0.05374 -0.07456 1.25557 D106 -0.33652 -0.00004 0.01779 0.03999 0.05789 -0.27863 D107 2.81035 -0.00008 0.01883 0.03589 0.05488 2.86523 D108 -2.44245 0.00000 0.01665 0.04055 0.05722 -2.38522 D109 0.70442 -0.00004 0.01769 0.03645 0.05421 0.75864 D110 1.85248 0.00002 0.01434 0.04284 0.05720 1.90967 D111 -1.28384 -0.00001 0.01538 0.03874 0.05419 -1.22965 D112 -3.13516 0.00007 0.00618 0.00456 0.01079 -3.12438 D113 -0.01134 0.00006 0.01122 0.00513 0.01639 0.00504 D114 -0.00889 0.00006 0.00017 0.00119 0.00136 -0.00753 D115 3.11493 0.00005 0.00520 0.00176 0.00696 3.12189 D116 3.12602 -0.00007 -0.00429 -0.00466 -0.00891 3.11711 D117 -0.04946 -0.00009 -0.00017 -0.00439 -0.00451 -0.05396 D118 -0.00029 -0.00006 0.00156 -0.00131 0.00024 -0.00005 D119 3.10742 -0.00009 0.00567 -0.00103 0.00464 3.11206 D120 0.01189 -0.00002 -0.00224 -0.00079 -0.00302 0.00887 D121 3.13592 -0.00001 -0.00030 -0.00115 -0.00144 3.13448 D122 -3.11202 -0.00002 -0.00726 -0.00136 -0.00860 -3.12062 D123 0.01201 -0.00001 -0.00532 -0.00172 -0.00702 0.00499 D124 -0.00564 -0.00001 0.00265 0.00048 0.00312 -0.00252 D125 3.12814 0.00001 0.00385 0.00042 0.00427 3.13242 D126 -3.13257 -0.00002 0.00102 0.00078 0.00180 -3.13077 D127 0.00121 0.00000 0.00223 0.00072 0.00295 0.00416 D128 3.13398 -0.00003 -0.00844 -0.00791 -0.01636 3.11761 D129 -0.02340 -0.00002 -0.00670 -0.00823 -0.01494 -0.03834 D130 -0.00385 0.00001 -0.00085 -0.00051 -0.00136 -0.00520 D131 -3.13994 0.00006 0.00084 0.00188 0.00273 -3.13721 D132 -3.13604 -0.00001 -0.00230 -0.00044 -0.00274 -3.13878 D133 0.01105 0.00004 -0.00061 0.00195 0.00135 0.01240 D134 0.02148 0.00002 0.00323 0.00710 0.01033 0.03181 D135 -3.12861 0.00004 0.00455 0.00704 0.01158 -3.11703 D136 0.00667 0.00003 -0.00120 0.00093 -0.00026 0.00641 D137 -3.10097 0.00005 -0.00546 0.00063 -0.00480 -3.10578 D138 -3.14044 -0.00002 -0.00290 -0.00147 -0.00437 3.13838 D139 0.03510 0.00000 -0.00716 -0.00177 -0.00891 0.02620 D140 -0.03571 -0.00003 -0.00731 -0.01212 -0.01942 -0.05513 D141 2.04680 -0.00003 -0.00743 -0.01186 -0.01929 2.02751 D142 -2.11691 -0.00002 -0.00632 -0.01205 -0.01836 -2.13527 D143 0.03643 0.00003 0.00863 0.01254 0.02117 0.05760 D144 -2.04490 0.00005 0.00907 0.01260 0.02168 -2.02322 D145 2.11641 0.00003 0.00797 0.01266 0.02062 2.13703 Item Value Threshold Converged? Maximum Force 0.000670 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.619237 0.001800 NO RMS Displacement 0.086696 0.001200 NO Predicted change in Energy=-3.293255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076099 1.664273 0.564958 2 6 0 -0.020209 0.782767 1.766527 3 6 0 1.074059 0.303243 2.569426 4 6 0 2.466318 0.486896 2.547416 5 6 0 3.244815 -0.141905 3.512552 6 6 0 2.658308 -0.954367 4.503092 7 6 0 1.282579 -1.158585 4.549902 8 6 0 0.501925 -0.523919 3.579509 9 7 0 -0.865338 -0.548092 3.372602 10 6 0 -1.169216 0.242984 2.282584 11 6 0 -2.558472 0.529423 1.811913 12 7 0 -2.508413 1.072962 0.418677 13 6 0 -1.228547 1.180930 -0.325634 14 1 0 -0.950500 0.181260 -0.699353 15 6 0 -1.334283 2.091232 -1.560774 16 8 0 -0.334365 2.639735 -2.006158 17 7 0 -2.569785 2.229208 -2.122353 18 6 0 -2.680874 2.969694 -3.376497 19 1 0 -2.432314 2.343671 -4.244617 20 1 0 -3.705061 3.337677 -3.482346 21 1 0 -1.987802 3.810971 -3.353940 22 6 0 -3.674035 1.365987 -1.741694 23 6 0 -3.674893 0.918720 -0.286497 24 8 0 -4.701627 0.444559 0.185810 25 1 0 -4.617058 1.902243 -1.890514 26 1 0 -3.719739 0.466285 -2.375843 27 1 0 -3.146565 -0.395872 1.769738 28 6 0 -3.294127 1.476888 2.762199 29 6 0 -2.692986 2.686272 3.176161 30 6 0 -3.406736 3.477980 4.048523 31 6 0 -4.666737 3.112591 4.522663 32 6 0 -5.270669 1.934022 4.139462 33 6 0 -4.556145 1.119007 3.240224 34 1 0 -5.013072 0.199859 2.889293 35 1 0 -6.252233 1.655162 4.507095 36 8 0 -5.137611 4.076204 5.380303 37 6 0 -4.140796 5.106439 5.406633 38 8 0 -3.038757 4.684077 4.597037 39 1 0 -4.563369 6.033058 4.997650 40 1 0 -3.799954 5.256638 6.437450 41 1 0 -1.705932 2.978382 2.833456 42 1 0 -1.540956 -0.984819 3.981432 43 1 0 0.835048 -1.787818 5.314947 44 1 0 3.290487 -1.431102 5.247412 45 1 0 4.322673 -0.004818 3.506037 46 1 0 2.928595 1.112135 1.787734 47 1 0 -0.211094 2.724015 0.821416 48 1 0 0.841283 1.619681 -0.030374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491289 0.000000 3 C 2.682007 1.439449 0.000000 4 C 3.432236 2.623004 1.404493 0.000000 5 C 4.793648 3.816282 2.408283 1.390301 0.000000 6 C 5.462889 4.204864 2.798302 2.436959 1.408991 7 C 5.068956 3.635008 2.470365 2.849350 2.441332 8 C 3.769591 2.294985 1.425412 2.438402 2.770174 9 N 3.660645 2.250534 2.265198 3.584978 4.132546 10 C 2.482983 1.370364 2.262342 3.653319 4.598329 11 C 3.000827 2.551279 3.717562 5.078513 6.084489 12 N 2.507429 2.844656 4.248799 5.442697 6.644366 13 C 1.534572 2.448623 3.801803 4.731610 6.040905 14 H 2.135974 2.703297 3.846900 4.723301 5.953591 15 C 2.506803 3.809174 5.104466 5.822001 7.189832 16 O 2.762040 4.216655 5.327179 5.763123 7.141724 17 N 3.709348 4.869899 6.244977 7.085530 8.437056 18 C 4.901432 6.189707 7.520870 8.231076 9.604938 19 H 5.398642 6.662471 7.930270 8.577641 9.928824 20 H 5.687734 6.903359 8.286841 9.086854 10.456428 21 H 4.860111 6.265830 7.534283 8.106458 9.494958 22 C 4.284245 5.098843 6.500737 7.541432 8.817671 23 C 3.772551 4.194056 5.575631 6.777316 7.964927 24 O 4.798641 4.952648 6.249811 7.547080 8.634645 25 H 5.167812 5.979816 7.405180 8.477774 9.756061 26 H 4.833177 5.562905 6.889323 7.906087 9.140466 27 H 3.888889 3.341153 4.352233 5.734852 6.629604 28 C 3.901114 3.491662 4.527213 5.848842 6.778001 29 C 3.835487 3.571292 4.498620 5.643668 6.585532 30 C 5.149554 4.892876 5.687197 6.759636 7.591704 31 C 6.231775 5.883416 6.683136 7.853429 8.614217 32 C 6.311371 5.875673 6.736469 8.030551 8.787261 33 C 5.246444 4.781167 5.728406 7.084811 7.906899 34 H 5.649844 5.150637 6.096406 7.492700 8.288423 35 H 7.327016 6.863665 7.697844 9.012121 9.716609 36 O 7.390796 7.077704 7.792375 8.872887 9.567968 37 C 7.198062 6.994551 7.636435 8.553903 9.256344 38 O 5.844162 5.687146 6.341780 7.219635 7.996843 39 H 7.672720 7.658068 8.396883 9.283321 10.064960 40 H 7.826771 7.491295 7.953221 8.783449 9.344949 41 H 3.086960 2.966601 3.867096 4.867956 5.891288 42 H 4.564624 3.216028 3.239007 4.503398 4.882004 43 H 5.942182 4.464377 3.459415 3.936318 3.429962 44 H 6.545275 5.289470 3.884857 3.412909 2.161910 45 H 5.548424 4.744134 3.394942 2.146343 1.086560 46 H 3.290626 2.967217 2.169021 1.087078 2.155832 47 H 1.098658 2.167514 3.250738 3.892598 5.234408 48 H 1.094531 2.161353 2.923382 3.250992 4.629523 6 7 8 9 10 6 C 0.000000 7 C 1.391591 0.000000 8 C 2.385011 1.397814 0.000000 9 N 3.722788 2.524339 1.383042 0.000000 10 C 4.584130 3.621660 2.250082 1.380682 0.000000 11 C 6.054657 5.009953 3.687812 2.542340 1.494527 12 N 6.891119 6.034769 4.647905 3.748757 2.440586 13 C 6.556198 5.962377 4.599042 4.098583 2.772375 14 H 6.432619 5.859736 4.573344 4.137635 2.990584 15 C 7.873179 7.399300 6.052536 5.614636 4.267865 16 O 8.015236 7.747494 6.473621 6.274969 4.983443 17 N 9.020235 8.416462 7.037495 6.388510 5.030919 18 C 10.295292 9.776474 8.409611 7.824405 6.461057 19 H 10.644900 10.169060 8.834578 8.296970 6.972277 20 H 11.076161 10.469476 9.081875 8.375771 7.017268 21 H 10.296977 9.892553 8.547674 8.093684 6.720939 22 C 9.191298 8.397956 7.023218 6.140724 4.871352 23 C 8.158312 7.230663 5.871373 4.840882 3.651742 24 O 8.646650 7.578000 6.287455 5.085087 4.112787 25 H 10.097989 9.254909 7.874732 6.912303 5.661758 26 H 9.487755 8.696513 7.366761 6.497783 5.315635 27 H 6.440474 5.284729 4.074696 2.792193 2.140341 28 C 6.661321 5.575647 4.368208 3.220583 2.503557 29 C 6.606916 5.698702 4.547029 3.720214 3.014964 30 C 7.525762 6.613531 5.613627 4.808828 4.311639 31 C 8.378354 7.323800 6.389743 5.401284 5.048292 32 C 8.446519 7.257943 6.299037 5.114284 4.809316 33 C 7.611968 6.402608 5.329015 4.052012 3.627090 34 H 7.923803 6.651181 5.604948 4.242253 3.891682 35 H 9.284794 8.043158 7.157336 5.929590 5.725361 36 O 9.319468 8.325348 7.497224 6.608123 6.327527 37 C 9.153008 8.330517 7.522910 6.843948 6.499474 38 O 8.016073 7.267246 6.379265 5.796428 5.345576 39 H 10.060880 9.278756 8.406086 7.721900 7.239945 40 H 9.166650 8.399409 7.751699 7.190282 7.022849 41 H 6.107438 5.384411 4.206821 3.665146 2.841465 42 H 4.231652 2.885429 2.132448 1.008893 2.128797 43 H 2.162875 1.086974 2.172593 2.863728 4.163707 44 H 1.086710 2.143007 3.373568 4.643867 5.610857 45 H 2.160063 3.415114 3.856550 5.218085 5.631970 46 H 3.422960 3.936383 3.431596 4.434195 4.218098 47 H 5.942954 5.586345 4.320249 4.200389 3.034555 48 H 5.520836 5.375169 4.212059 4.380872 3.359639 11 12 13 14 15 11 C 0.000000 12 N 1.496344 0.000000 13 C 2.600437 1.484491 0.000000 14 H 3.002208 2.114762 1.102867 0.000000 15 C 3.913171 2.516681 1.537986 2.130101 0.000000 16 O 4.896707 3.614013 2.398298 2.851572 1.224361 17 N 4.285773 2.792402 2.475077 2.973400 1.364138 18 C 5.734937 4.246255 3.823178 4.235169 2.425252 19 H 6.323683 4.833922 4.261390 4.409160 2.910740 20 H 6.101651 4.666785 4.555163 5.029476 3.296460 21 H 6.146565 4.690456 4.082183 4.614936 2.569053 22 C 3.817387 2.472193 2.831939 3.147649 2.456247 23 C 2.408583 1.371764 2.460670 2.852475 2.911532 24 O 2.691565 2.293317 3.586935 3.863133 4.135346 25 H 4.453131 3.235190 3.801467 4.221883 3.304702 26 H 4.346243 3.105594 3.304559 3.249699 2.999199 27 H 1.097180 2.095251 3.248951 3.354429 4.534575 28 C 1.530334 2.504515 3.726785 4.376481 4.786074 29 C 2.555633 3.200086 4.083284 4.932641 4.963738 30 C 3.796836 4.445996 5.399463 6.280429 6.138595 31 C 4.297174 5.065683 6.249676 7.047877 7.011179 32 C 3.840103 4.713355 6.069842 6.719387 6.929108 33 C 2.525545 3.486610 4.877713 5.422205 5.863036 34 H 2.700818 3.624854 5.061708 5.420629 6.075679 35 H 4.709051 5.574074 6.986958 7.575477 7.822750 36 O 5.653761 6.367878 7.498074 8.346538 8.159900 37 C 6.031155 6.619163 7.533240 8.468674 8.093995 38 O 5.024812 5.547983 6.307265 7.258645 6.895413 39 H 6.667722 7.056372 7.937351 8.930409 8.305294 40 H 6.729296 7.442906 8.304387 9.209386 8.948235 41 H 2.787073 3.178955 3.665867 4.568950 4.498268 42 H 2.834622 4.226542 4.831034 4.859849 6.341992 43 H 5.399707 6.583028 6.699855 6.575504 8.187098 44 H 7.060923 7.950739 7.635655 7.479953 8.952471 45 H 7.106731 7.573449 6.848631 6.747316 7.878271 46 H 5.517974 5.606862 4.663999 4.701011 5.508472 47 H 3.362663 2.857595 2.175327 3.053697 2.708653 48 H 4.017589 3.423597 2.136323 2.393131 2.701402 16 17 18 19 20 16 O 0.000000 17 N 2.275772 0.000000 18 C 2.737298 1.460663 0.000000 19 H 3.082165 2.129790 1.098780 0.000000 20 H 3.745377 2.089770 1.093424 1.785775 0.000000 21 H 2.433549 2.087459 1.090231 1.773094 1.785910 22 C 3.584100 1.452384 2.496162 2.960128 2.630284 23 C 4.132584 2.511774 3.839618 4.386479 4.008206 24 O 5.356911 3.613494 4.811422 5.327766 4.776886 25 H 4.347267 2.086140 2.663908 3.241876 2.329407 26 H 4.039965 2.120036 2.889223 2.945226 3.077249 27 H 5.601855 4.729915 6.166655 6.647384 6.468052 28 C 5.731460 4.994948 6.347293 7.112629 6.528839 29 C 5.694004 5.319617 6.558795 7.433253 6.766412 30 C 6.841146 6.351348 7.477710 8.426881 7.538082 31 C 7.849748 7.023803 8.146214 9.080147 8.065708 32 C 7.914150 6.825850 8.016813 8.860973 7.906537 33 C 6.903663 5.825410 7.121985 7.876122 7.130202 34 H 7.197828 5.933338 7.236799 7.883458 7.221812 35 H 8.855112 7.605230 8.754063 9.573833 8.552783 36 O 8.927173 8.142172 9.161957 10.146890 9.008005 37 C 8.690398 8.211709 9.156442 10.183242 9.073717 38 O 7.422618 7.169136 8.163604 9.166249 8.217858 39 H 8.857338 8.314931 9.113414 10.177055 8.939356 40 H 9.494893 9.162361 10.138836 11.156270 10.104146 41 H 5.041601 5.086014 6.286024 7.143500 6.634377 42 H 7.102429 6.974572 8.430700 8.918590 8.892430 43 H 8.635354 9.112784 10.513650 10.914674 11.147900 44 H 9.073343 10.102183 11.375234 11.708884 12.160906 45 H 7.685438 9.174727 10.259954 10.545988 11.155908 46 H 5.232025 6.838773 7.847671 8.163656 8.759690 47 H 2.831515 3.804475 4.876745 5.544652 5.577343 48 H 2.515230 4.047627 5.042287 5.385205 5.961280 21 22 23 24 25 21 H 0.000000 22 C 3.379447 0.000000 23 C 4.540991 1.522381 0.000000 24 O 5.588149 2.370706 1.225596 0.000000 25 H 3.563404 1.094993 2.104249 2.538330 0.000000 26 H 3.891427 1.101680 2.138241 2.743473 1.761448 27 H 6.729958 3.963903 2.497076 2.373472 4.565209 28 C 6.675446 4.521247 3.122672 3.111998 4.855802 29 C 6.663666 5.185643 4.009785 4.242889 5.476126 30 C 7.544582 6.169163 5.041242 5.079265 6.262587 31 C 8.348970 6.578620 5.378182 5.091945 6.526581 32 C 8.393523 6.120448 4.813154 4.263058 6.065379 33 C 7.571397 5.065433 3.640670 3.131371 5.190534 34 H 7.821147 4.959729 3.520387 2.732342 5.089351 35 H 9.199389 6.765950 5.492135 4.747993 6.607893 36 O 9.288630 7.759521 6.649952 6.353084 7.606698 37 C 9.113796 8.081301 7.082781 7.021726 7.983862 38 O 8.067519 7.182813 6.199313 6.340155 7.233116 39 H 9.017775 8.245678 7.407297 7.375922 8.032018 40 H 10.062066 9.058223 8.002789 7.940535 9.015243 41 H 6.249522 5.235001 4.225295 4.733336 5.652311 42 H 8.775361 6.544501 5.137351 5.141956 7.230304 43 H 10.698810 8.948436 7.683820 7.870598 9.760158 44 H 11.372024 10.255529 9.201214 9.644262 11.162009 45 H 10.071823 9.662563 8.899286 9.626205 10.615010 46 H 7.608645 7.491062 6.924297 7.825094 8.431528 47 H 4.666022 4.517270 4.060106 5.075903 5.238549 48 H 4.883806 4.835397 4.577422 5.670229 5.773513 26 27 28 29 30 26 H 0.000000 27 H 4.272901 0.000000 28 C 5.253755 2.124614 0.000000 29 C 6.066903 3.418095 1.412567 0.000000 30 C 7.102166 4.501920 2.381529 1.377410 0.000000 31 C 7.449102 4.711564 2.767456 2.427038 1.394962 32 C 6.856298 3.944085 2.452048 2.852767 2.422049 33 C 5.715402 2.538524 1.396165 2.435526 2.745768 34 H 5.428199 2.256578 2.145163 3.412820 3.830170 35 H 7.429790 4.620069 3.439016 3.937361 3.410250 36 O 8.671774 6.082755 4.124238 3.573003 2.264384 37 C 9.070571 6.670152 4.569849 3.595604 2.243922 38 O 8.177687 5.814734 3.703769 2.475818 1.375117 39 H 9.277342 7.331977 5.231338 4.244659 2.960923 40 H 10.031353 7.359709 5.296209 4.297460 3.004199 41 H 6.123957 3.820014 2.186761 1.084919 2.149121 42 H 6.875155 2.795788 3.258856 3.930973 4.837583 43 H 9.218206 5.509924 5.850207 6.085960 6.879331 44 H 10.528883 7.389287 7.615106 7.552801 8.389828 45 H 9.974911 7.678358 7.795152 7.521320 8.495171 46 H 7.871013 6.259551 6.309112 6.000650 7.130554 47 H 5.256463 4.387483 3.850592 3.421408 4.603782 48 H 5.256850 4.817239 4.992041 4.889840 6.175463 31 32 33 34 35 31 C 0.000000 32 C 1.378624 0.000000 33 C 2.373027 1.408340 0.000000 34 H 3.357358 2.153276 1.084789 0.000000 35 H 2.153634 1.084612 2.183836 2.504139 0.000000 36 O 1.373251 2.479180 3.696356 4.609413 2.804695 37 C 2.243534 3.598134 4.556913 5.583224 4.144712 38 O 2.263939 3.571220 4.105257 5.188691 4.416881 39 H 2.960646 4.247218 5.218859 6.218810 4.717931 40 H 3.002441 4.299247 5.283376 6.295401 4.765560 41 H 3.411421 3.937472 3.427309 4.319777 5.022034 42 H 5.181912 4.738709 3.750579 3.827770 5.426044 43 H 7.410220 7.246629 6.466767 6.635900 7.920624 44 H 9.191726 9.265258 8.491260 8.784637 10.056669 45 H 9.568765 9.807779 8.953606 9.358333 10.751106 46 H 8.316894 8.569367 7.624376 8.069433 9.590485 47 H 5.805426 6.101870 5.225529 5.805727 7.156957 48 H 7.300494 7.405559 6.330854 6.694313 8.420680 36 37 38 39 40 36 O 0.000000 37 C 1.433777 0.000000 38 O 2.321251 1.431197 0.000000 39 H 2.074959 1.097478 2.074773 0.000000 40 H 2.073719 1.096045 2.072285 1.805174 0.000000 41 H 4.412263 4.132606 2.792138 4.709535 4.750174 42 H 6.364489 6.774496 5.895656 7.708325 7.077491 43 H 8.370405 8.502835 7.576753 9.508400 8.506916 44 H 10.068809 9.898927 8.824836 10.837856 9.819186 45 H 10.472086 10.068144 8.795833 10.846317 10.112031 46 H 9.314286 8.889723 7.500683 9.520954 9.168977 47 H 6.847075 6.491742 5.108114 6.879897 7.129791 48 H 8.429538 8.157183 6.771866 8.600534 8.752216 41 42 43 44 45 41 H 0.000000 42 H 4.129411 0.000000 43 H 5.943992 2.840504 0.000000 44 H 7.087661 5.014451 2.482134 0.000000 45 H 6.759877 5.963937 4.314485 2.476304 0.000000 46 H 5.104435 5.402445 5.023336 4.309106 2.478629 47 H 2.519434 5.050712 6.453130 7.008246 5.933698 48 H 4.066435 5.343508 6.339050 6.569696 5.221616 46 47 48 46 H 0.000000 47 H 3.659177 0.000000 48 H 2.814248 1.747169 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.397683 1.436135 0.992303 2 6 0 1.957137 0.303326 0.200027 3 6 0 3.209493 -0.403241 0.266217 4 6 0 4.346509 -0.317673 1.086262 5 6 0 5.404139 -1.192830 0.866139 6 6 0 5.349009 -2.155442 -0.161283 7 6 0 4.238179 -2.263383 -0.992506 8 6 0 3.175478 -1.383513 -0.768051 9 7 0 1.967199 -1.250724 -1.427773 10 6 0 1.240977 -0.236373 -0.836184 11 6 0 -0.153530 0.136448 -1.223439 12 7 0 -0.476964 1.489373 -0.672049 13 6 0 0.538137 2.293495 0.053673 14 1 0 1.220820 2.750183 -0.682326 15 6 0 -0.081380 3.455016 0.848953 16 8 0 0.505259 3.915539 1.819948 17 7 0 -1.278430 3.937096 0.406751 18 6 0 -1.824637 5.129006 1.050605 19 1 0 -1.382984 6.050689 0.647167 20 1 0 -2.906633 5.152808 0.894743 21 1 0 -1.607212 5.086327 2.118082 22 6 0 -1.814653 3.557103 -0.888428 23 6 0 -1.488020 2.138496 -1.333972 24 8 0 -2.130897 1.644539 -2.253102 25 1 0 -2.907559 3.616515 -0.856240 26 1 0 -1.484714 4.248531 -1.680114 27 1 0 -0.240827 0.210240 -2.314648 28 6 0 -1.167643 -0.916038 -0.769820 29 6 0 -1.171852 -1.379108 0.564681 30 6 0 -2.100033 -2.341995 0.894203 31 6 0 -2.998938 -2.858097 -0.039354 32 6 0 -3.009129 -2.427952 -1.349115 33 6 0 -2.071525 -1.436639 -1.697854 34 1 0 -2.071312 -1.048530 -2.710839 35 1 0 -3.712243 -2.828682 -2.071217 36 8 0 -3.795178 -3.804895 0.556794 37 6 0 -3.398756 -3.847751 1.934012 38 8 0 -2.296930 -2.951652 2.110960 39 1 0 -4.237748 -3.527665 2.564960 40 1 0 -3.085788 -4.866243 2.190995 41 1 0 -0.468098 -1.003825 1.300169 42 1 0 1.626734 -1.864005 -2.152917 43 1 0 4.201211 -3.006438 -1.784980 44 1 0 6.188792 -2.829193 -0.308804 45 1 0 6.287631 -1.136716 1.496143 46 1 0 4.398754 0.421125 1.881992 47 1 0 0.803210 1.099937 1.852897 48 1 0 2.177426 2.082538 1.407226 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1642790 0.1528384 0.0961501 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2728.4192565462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 473 RedAO= T EigKep= 3.47D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/385260/Gau-25353.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999068 0.004423 -0.002077 0.042890 Ang= 4.95 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -1314.93971978 A.U. after 13 cycles NFock= 13 Conv=0.34D-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 0.003140910 -0.001075807 -0.002078692 2 6 -0.000183063 -0.001852090 0.002798831 3 6 -0.001415006 0.000509857 0.000675506 4 6 0.000663443 -0.000515174 0.000204131 5 6 -0.000404012 0.000404392 -0.000569200 6 6 -0.000409663 -0.000319766 0.000525374 7 6 0.000244529 0.000187524 -0.000178764 8 6 0.001170320 0.000066408 -0.000198187 9 7 -0.001264591 -0.001550966 0.001492139 10 6 0.003819600 0.002837377 -0.001192674 11 6 0.000164518 -0.000042309 -0.000014981 12 7 -0.001440600 -0.002100757 -0.001761770 13 6 -0.002008222 0.002991607 -0.001501692 14 1 0.000217270 0.000001430 0.000364563 15 6 -0.002338653 -0.000221655 0.000804847 16 8 0.001610790 0.001160380 -0.001236927 17 7 0.001452201 -0.000009023 -0.001406498 18 6 -0.000128402 0.000356551 0.001211242 19 1 -0.000626923 -0.000367470 0.000288310 20 1 -0.000155950 0.000114927 -0.000167733 21 1 0.000323985 -0.000291267 0.000248776 22 6 0.000121276 0.001660690 -0.000381795 23 6 0.001118229 -0.000572905 0.001261047 24 8 0.000376043 0.000309692 0.000229175 25 1 0.000383533 -0.000442307 -0.000245148 26 1 -0.000334525 -0.000805860 0.000134271 27 1 0.000478446 -0.000131996 -0.000399661 28 6 -0.001962797 -0.000769507 0.001021216 29 6 0.000505352 0.000352939 -0.000356836 30 6 -0.000772644 -0.000194859 0.000103676 31 6 0.000730429 0.000763968 -0.000071320 32 6 0.000395356 -0.000470319 -0.000499904 33 6 -0.000864657 0.000595370 0.001285056 34 1 0.000108381 0.000148287 -0.000477752 35 1 0.000061089 -0.000084584 -0.000070311 36 8 0.000097554 0.000191879 0.000366099 37 6 -0.000222916 -0.000401509 -0.000070325 38 8 0.000335289 0.000238329 -0.000113817 39 1 0.000017903 -0.000031153 -0.000011700 40 1 -0.000056013 0.000038292 -0.000057698 41 1 -0.000277999 -0.000258765 0.000244100 42 1 0.000017806 0.000102023 -0.000225134 43 1 -0.000136803 0.000048090 -0.000031870 44 1 0.000066679 0.000036153 -0.000180302 45 1 -0.000022608 -0.000059380 0.000033451 46 1 -0.000148107 0.000074140 0.000031797 47 1 -0.001457814 -0.000105882 -0.000238116 48 1 -0.000988965 -0.000514997 0.000415199 ------------------------------------------------------------------- Cartesian Forces: Max 0.003819600 RMS 0.000951545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002754531 RMS 0.000487480 Search for a local minimum. Step number 17 out of a maximum of 288 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 16 17 DE= -2.44D-04 DEPred=-3.29D-04 R= 7.40D-01 TightC=F SS= 1.41D+00 RLast= 7.32D-01 DXNew= 5.0454D+00 2.1967D+00 Trust test= 7.40D-01 RLast= 7.32D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00083 0.00227 0.00520 0.00647 0.00858 Eigenvalues --- 0.00915 0.01232 0.01379 0.01449 0.01744 Eigenvalues --- 0.01855 0.01936 0.02244 0.02543 0.02661 Eigenvalues --- 0.02719 0.02802 0.02809 0.02812 0.02816 Eigenvalues --- 0.02819 0.02824 0.02836 0.02858 0.02863 Eigenvalues --- 0.02865 0.02866 0.02869 0.02891 0.02955 Eigenvalues --- 0.03059 0.03125 0.03609 0.03890 0.04380 Eigenvalues --- 0.04961 0.05472 0.05725 0.06181 0.06334 Eigenvalues --- 0.06646 0.06782 0.07043 0.07442 0.07456 Eigenvalues --- 0.07740 0.09349 0.09950 0.09974 0.10491 Eigenvalues --- 0.11800 0.12068 0.12074 0.15723 0.15867 Eigenvalues --- 0.15935 0.15994 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16019 0.16041 0.16230 0.16484 Eigenvalues --- 0.19154 0.19675 0.20621 0.21889 0.22015 Eigenvalues --- 0.22363 0.22514 0.22599 0.23290 0.23447 Eigenvalues --- 0.23796 0.24027 0.24197 0.24477 0.24645 Eigenvalues --- 0.24971 0.25106 0.25210 0.25986 0.27258 Eigenvalues --- 0.28154 0.28670 0.30257 0.30341 0.31112 Eigenvalues --- 0.31592 0.31692 0.31736 0.31809 0.31994 Eigenvalues --- 0.32110 0.32138 0.32159 0.32209 0.32259 Eigenvalues --- 0.32386 0.32847 0.33251 0.33268 0.33327 Eigenvalues --- 0.33363 0.33399 0.33451 0.33537 0.34667 Eigenvalues --- 0.36120 0.37674 0.37904 0.39624 0.40538 Eigenvalues --- 0.42260 0.44673 0.45785 0.48619 0.49988 Eigenvalues --- 0.50193 0.50983 0.51022 0.51948 0.52922 Eigenvalues --- 0.54139 0.54709 0.55727 0.55907 0.56804 Eigenvalues --- 0.56923 0.57173 0.58438 0.59973 0.63235 Eigenvalues --- 0.74269 0.99767 1.02744 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.12005276D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.14175 -0.36053 -0.74371 0.72093 0.24156 Iteration 1 RMS(Cart)= 0.04747189 RMS(Int)= 0.00072877 Iteration 2 RMS(Cart)= 0.00112433 RMS(Int)= 0.00026770 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00026770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81813 0.00275 0.00157 0.00045 0.00193 2.82006 R2 2.89992 0.00087 0.00104 0.00353 0.00472 2.90464 R3 2.07616 0.00002 -0.00053 0.00123 0.00070 2.07686 R4 2.06836 -0.00103 -0.00054 0.00072 0.00017 2.06854 R5 2.72017 -0.00016 -0.00008 0.00037 0.00044 2.72061 R6 2.58961 -0.00188 -0.00025 -0.00089 -0.00140 2.58821 R7 2.65411 0.00012 0.00053 -0.00057 -0.00004 2.65407 R8 2.69364 -0.00010 0.00047 -0.00037 0.00010 2.69374 R9 2.62729 -0.00045 -0.00046 0.00009 -0.00035 2.62694 R10 2.05428 -0.00005 -0.00011 0.00027 0.00016 2.05444 R11 2.66261 0.00026 0.00014 -0.00032 -0.00016 2.66244 R12 2.05330 -0.00003 -0.00017 0.00044 0.00027 2.05357 R13 2.62973 -0.00044 -0.00023 -0.00006 -0.00029 2.62943 R14 2.05358 -0.00010 -0.00025 0.00044 0.00019 2.05378 R15 2.64149 -0.00032 -0.00028 -0.00033 -0.00062 2.64086 R16 2.05408 0.00001 -0.00014 0.00036 0.00022 2.05430 R17 2.61357 0.00022 -0.00026 -0.00022 -0.00063 2.61294 R18 2.60911 0.00114 -0.00051 -0.00009 -0.00070 2.60841 R19 1.90653 -0.00019 -0.00059 0.00120 0.00061 1.90714 R20 2.82425 0.00129 -0.00064 -0.00009 -0.00103 2.82322 R21 2.82768 0.00083 -0.00001 -0.00392 -0.00378 2.82390 R22 2.07337 -0.00013 -0.00014 0.00062 0.00048 2.07385 R23 2.89191 0.00179 0.00044 0.00063 0.00107 2.89298 R24 2.80528 0.00001 0.00137 -0.00040 0.00177 2.80705 R25 2.59226 -0.00205 -0.00058 -0.00119 -0.00165 2.59061 R26 2.08412 -0.00007 0.00000 -0.00021 -0.00020 2.08391 R27 2.90637 0.00065 0.00022 0.00072 0.00110 2.90747 R28 2.31371 0.00229 -0.00006 0.00035 0.00029 2.31399 R29 2.57785 -0.00086 -0.00165 0.00330 0.00147 2.57932 R30 2.76025 -0.00140 -0.00059 -0.00209 -0.00268 2.75757 R31 2.74461 0.00007 0.00101 -0.00019 0.00054 2.74514 R32 2.07639 -0.00016 -0.00073 0.00086 0.00013 2.07652 R33 2.06627 0.00019 -0.00057 0.00206 0.00149 2.06776 R34 2.06024 -0.00001 0.00043 -0.00038 0.00004 2.06028 R35 2.87688 0.00051 0.00046 -0.00027 -0.00005 2.87683 R36 2.06924 -0.00052 -0.00153 0.00150 -0.00003 2.06921 R37 2.08187 0.00059 0.00054 0.00017 0.00072 2.08259 R38 2.31604 -0.00035 -0.00077 -0.00017 -0.00094 2.31511 R39 2.66936 0.00019 -0.00063 0.00017 -0.00046 2.66890 R40 2.63837 0.00019 0.00095 -0.00125 -0.00031 2.63806 R41 2.60293 -0.00007 0.00026 -0.00062 -0.00036 2.60257 R42 2.05020 -0.00040 0.00008 0.00000 0.00008 2.05028 R43 2.63610 -0.00065 -0.00048 0.00016 -0.00033 2.63577 R44 2.59859 0.00009 -0.00008 -0.00018 -0.00025 2.59834 R45 2.60522 0.00057 0.00040 -0.00039 0.00001 2.60524 R46 2.59507 0.00011 0.00002 0.00000 0.00001 2.59508 R47 2.66138 -0.00047 -0.00025 0.00018 -0.00007 2.66130 R48 2.04962 -0.00006 -0.00026 0.00039 0.00013 2.04975 R49 2.04995 -0.00002 -0.00054 0.00112 0.00058 2.05054 R50 2.70945 -0.00027 -0.00018 -0.00002 -0.00019 2.70925 R51 2.70457 0.00006 0.00029 -0.00024 0.00006 2.70463 R52 2.07393 -0.00003 -0.00043 0.00086 0.00043 2.07436 R53 2.07122 -0.00007 -0.00023 0.00036 0.00014 2.07136 A1 1.88554 0.00135 0.00828 0.00281 0.01180 1.89734 A2 1.96784 -0.00034 -0.00518 -0.00004 -0.00544 1.96240 A3 1.96357 -0.00003 0.00024 -0.00325 -0.00326 1.96031 A4 1.92517 -0.00156 -0.00555 -0.00003 -0.00570 1.91948 A5 1.87648 -0.00025 -0.00027 0.00042 -0.00008 1.87640 A6 1.84341 0.00074 0.00218 0.00003 0.00233 1.84574 A7 2.31152 0.00132 -0.00127 -0.00280 -0.00420 2.30732 A8 2.09999 -0.00103 0.00243 0.00252 0.00517 2.10516 A9 1.87144 -0.00029 -0.00119 0.00030 -0.00087 1.87056 A10 2.34798 -0.00011 0.00031 0.00017 0.00049 2.34847 A11 1.85818 0.00050 0.00063 -0.00008 0.00061 1.85879 A12 2.07701 -0.00039 -0.00096 -0.00011 -0.00111 2.07590 A13 2.07722 0.00003 0.00026 0.00008 0.00035 2.07757 A14 2.10331 -0.00015 -0.00013 -0.00013 -0.00026 2.10305 A15 2.10265 0.00012 -0.00013 0.00005 -0.00008 2.10257 A16 2.11266 0.00020 0.00038 0.00004 0.00043 2.11309 A17 2.08776 -0.00003 -0.00021 -0.00004 -0.00025 2.08750 A18 2.08276 -0.00017 -0.00017 0.00000 -0.00018 2.08258 A19 2.11739 -0.00020 -0.00034 -0.00021 -0.00056 2.11684 A20 2.08555 -0.00004 -0.00006 0.00013 0.00007 2.08563 A21 2.08023 0.00024 0.00040 0.00008 0.00048 2.08072 A22 2.05120 -0.00003 0.00000 0.00004 0.00000 2.05119 A23 2.11257 0.00017 0.00030 0.00000 0.00031 2.11288 A24 2.11942 -0.00014 -0.00030 -0.00004 -0.00031 2.11911 A25 2.13088 0.00040 0.00065 0.00017 0.00089 2.13177 A26 1.87647 -0.00022 -0.00030 -0.00035 -0.00086 1.87561 A27 2.27579 -0.00018 -0.00037 0.00021 -0.00001 2.27578 A28 1.90252 -0.00083 -0.00048 0.00055 0.00036 1.90288 A29 2.18868 0.00055 -0.00130 0.00112 0.00063 2.18930 A30 2.18592 0.00027 -0.00154 0.00072 -0.00004 2.18588 A31 1.91607 0.00084 0.00125 -0.00041 0.00079 1.91686 A32 2.19607 0.00065 0.00254 0.00086 0.00355 2.19962 A33 2.16885 -0.00148 -0.00366 -0.00096 -0.00443 2.16441 A34 1.90895 0.00040 0.00007 0.00089 0.00144 1.91039 A35 1.92700 -0.00005 -0.00108 0.00072 -0.00028 1.92673 A36 1.94976 -0.00024 -0.00371 -0.00018 -0.00431 1.94545 A37 1.86343 -0.00017 0.00069 0.00009 0.00055 1.86399 A38 1.94912 -0.00013 0.00165 -0.00179 -0.00018 1.94895 A39 1.86328 0.00019 0.00261 0.00029 0.00299 1.86628 A40 2.12011 0.00020 0.00747 0.00253 0.01073 2.13084 A41 1.99254 -0.00012 0.00030 -0.00175 -0.00251 1.99003 A42 2.07552 0.00006 0.00017 0.00105 0.00228 2.07780 A43 1.95994 -0.00048 0.00457 0.00305 0.00818 1.96812 A44 1.86797 -0.00049 -0.00383 0.00179 -0.00217 1.86580 A45 1.90846 0.00070 0.00257 -0.00195 -0.00028 1.90818 A46 1.89794 -0.00016 -0.00422 0.00118 -0.00326 1.89468 A47 1.96756 0.00028 -0.00325 0.00050 -0.00225 1.96531 A48 1.85636 0.00014 0.00397 -0.00491 -0.00079 1.85556 A49 2.09572 0.00076 0.00590 -0.00612 -0.00068 2.09504 A50 2.04064 -0.00039 -0.00370 -0.00128 -0.00410 2.03654 A51 2.14672 -0.00037 -0.00218 0.00750 0.00486 2.15157 A52 2.06420 0.00040 0.00055 0.00808 0.00977 2.07397 A53 2.11834 -0.00005 -0.00142 0.00217 0.00244 2.12078 A54 2.05841 -0.00030 0.00781 -0.01052 -0.00198 2.05642 A55 1.95232 -0.00055 -0.00128 -0.00514 -0.00643 1.94589 A56 1.90177 0.00038 0.00046 0.00370 0.00417 1.90594 A57 1.90189 -0.00045 0.00166 -0.00370 -0.00204 1.89984 A58 1.90408 -0.00013 -0.00070 -0.00197 -0.00266 1.90142 A59 1.88829 0.00051 -0.00035 0.00428 0.00390 1.89219 A60 1.91534 0.00025 0.00021 0.00295 0.00317 1.91851 A61 2.01039 0.00016 -0.00192 0.00120 -0.00018 2.01021 A62 1.90508 -0.00007 0.00004 0.00049 0.00036 1.90543 A63 1.94557 0.00045 -0.00029 -0.00145 -0.00183 1.94373 A64 1.84763 0.00007 0.00393 -0.00098 0.00282 1.85044 A65 1.88627 -0.00052 -0.00163 0.00147 -0.00036 1.88590 A66 1.86083 -0.00013 0.00020 -0.00087 -0.00062 1.86022 A67 2.04639 0.00001 -0.00338 -0.00011 -0.00250 2.04389 A68 2.16249 -0.00039 -0.00017 -0.00060 -0.00120 2.16130 A69 2.07430 0.00038 0.00340 0.00073 0.00370 2.07800 A70 2.10304 -0.00163 -0.00148 -0.00157 -0.00305 2.09999 A71 2.08109 0.00191 0.00211 0.00126 0.00336 2.08445 A72 2.09879 -0.00027 -0.00069 0.00035 -0.00035 2.09844 A73 2.04562 0.00028 0.00045 0.00002 0.00047 2.04610 A74 2.12366 -0.00021 0.00010 -0.00040 -0.00030 2.12336 A75 2.11384 -0.00007 -0.00057 0.00042 -0.00015 2.11369 A76 2.13266 -0.00001 0.00012 -0.00023 -0.00011 2.13255 A77 2.23711 -0.00015 -0.00048 0.00039 -0.00010 2.23701 A78 1.91332 0.00016 0.00036 -0.00016 0.00022 1.91355 A79 2.12367 -0.00018 -0.00016 0.00000 -0.00016 2.12351 A80 1.91579 0.00012 0.00003 -0.00007 -0.00003 1.91576 A81 2.24370 0.00006 0.00014 0.00008 0.00020 2.24391 A82 2.03751 0.00028 -0.00011 0.00013 0.00002 2.03753 A83 2.12002 -0.00003 0.00002 0.00023 0.00025 2.12027 A84 2.12561 -0.00026 0.00008 -0.00038 -0.00031 2.12530 A85 2.12808 -0.00010 0.00039 -0.00027 0.00012 2.12820 A86 2.07964 -0.00029 -0.00061 0.00064 0.00004 2.07968 A87 2.07510 0.00038 0.00016 -0.00039 -0.00023 2.07487 A88 1.85176 -0.00017 -0.00013 -0.00017 -0.00025 1.85151 A89 1.88904 0.00017 0.00022 -0.00016 0.00010 1.88915 A90 1.90937 -0.00004 -0.00008 -0.00012 -0.00021 1.90916 A91 1.90916 -0.00004 0.00020 -0.00010 0.00009 1.90925 A92 1.91224 -0.00005 -0.00009 -0.00004 -0.00014 1.91210 A93 1.91028 -0.00002 -0.00009 -0.00001 -0.00012 1.91016 A94 1.93319 -0.00001 -0.00015 0.00043 0.00027 1.93346 A95 1.85295 -0.00028 -0.00042 0.00001 -0.00035 1.85259 D1 2.54570 0.00065 0.01870 0.01611 0.03458 2.58028 D2 -0.56902 0.00064 0.01396 0.01479 0.02842 -0.54060 D3 -1.60546 -0.00059 0.01399 0.01801 0.03208 -1.57338 D4 1.56301 -0.00060 0.00925 0.01670 0.02592 1.58893 D5 0.47713 0.00010 0.01330 0.01570 0.02896 0.50609 D6 -2.63758 0.00009 0.00856 0.01439 0.02280 -2.61479 D7 0.92125 -0.00109 -0.03259 -0.01519 -0.04765 0.87360 D8 -1.16026 -0.00030 -0.02752 -0.01956 -0.04701 -1.20727 D9 3.11894 -0.00055 -0.03144 -0.01378 -0.04480 3.07414 D10 -1.23679 -0.00057 -0.02788 -0.01698 -0.04503 -1.28182 D11 2.96488 0.00023 -0.02281 -0.02136 -0.04439 2.92049 D12 0.96090 -0.00002 -0.02673 -0.01558 -0.04218 0.91872 D13 3.04457 -0.00050 -0.02757 -0.01723 -0.04481 2.99976 D14 0.96306 0.00029 -0.02250 -0.02161 -0.04417 0.91889 D15 -1.04092 0.00004 -0.02642 -0.01583 -0.04196 -1.08288 D16 0.01854 0.00001 -0.00486 0.00247 -0.00249 0.01605 D17 -3.12870 0.00020 -0.00235 -0.00139 -0.00386 -3.13256 D18 3.13584 0.00000 -0.00057 0.00369 0.00314 3.13898 D19 -0.01139 0.00019 0.00194 -0.00016 0.00177 -0.00962 D20 3.12548 -0.00022 0.00068 0.00268 0.00350 3.12898 D21 -0.08518 -0.00011 0.00734 -0.00535 0.00180 -0.08338 D22 0.00465 -0.00025 -0.00295 0.00172 -0.00120 0.00345 D23 3.07718 -0.00014 0.00371 -0.00631 -0.00290 3.07428 D24 3.13378 0.00014 0.00229 -0.00314 -0.00085 3.13293 D25 -0.00679 0.00017 0.00223 -0.00277 -0.00054 -0.00732 D26 -0.00162 -0.00008 -0.00046 0.00108 0.00064 -0.00098 D27 3.14099 -0.00004 -0.00051 0.00146 0.00096 -3.14124 D28 -3.13679 -0.00007 -0.00157 0.00153 -0.00005 -3.13684 D29 0.01390 -0.00007 -0.00025 -0.00143 -0.00169 0.01221 D30 0.00021 0.00009 0.00048 -0.00161 -0.00116 -0.00095 D31 -3.13229 0.00009 0.00180 -0.00457 -0.00280 -3.13509 D32 0.00049 0.00003 0.00017 0.00000 0.00017 0.00065 D33 -3.13925 0.00001 0.00009 0.00011 0.00019 -3.13905 D34 3.14106 -0.00001 0.00023 -0.00038 -0.00015 3.14091 D35 0.00133 -0.00003 0.00014 -0.00027 -0.00012 0.00120 D36 0.00217 0.00001 0.00013 -0.00065 -0.00052 0.00165 D37 -3.13792 -0.00005 -0.00034 -0.00019 -0.00054 -3.13845 D38 -3.14128 0.00004 0.00021 -0.00075 -0.00055 3.14136 D39 0.00182 -0.00002 -0.00026 -0.00030 -0.00056 0.00126 D40 -0.00350 0.00000 -0.00012 0.00015 0.00004 -0.00346 D41 3.13954 -0.00003 -0.00042 0.00116 0.00075 3.14029 D42 3.13659 0.00005 0.00035 -0.00030 0.00005 3.13664 D43 -0.00356 0.00003 0.00005 0.00071 0.00077 -0.00279 D44 0.00233 -0.00004 -0.00019 0.00098 0.00080 0.00314 D45 3.13253 -0.00005 -0.00183 0.00468 0.00286 3.13539 D46 -3.14071 -0.00002 0.00011 -0.00004 0.00008 -3.14063 D47 -0.01051 -0.00003 -0.00153 0.00367 0.00214 -0.00837 D48 -0.01137 -0.00008 -0.00150 0.00250 0.00100 -0.01038 D49 -3.03960 0.00002 0.01169 -0.01977 -0.00814 -3.04774 D50 3.14034 -0.00008 -0.00005 -0.00079 -0.00084 3.13951 D51 0.11212 0.00002 0.01314 -0.02307 -0.00998 0.10214 D52 0.00420 0.00021 0.00284 -0.00267 0.00014 0.00435 D53 -3.06963 0.00000 -0.00368 0.00511 0.00142 -3.06821 D54 3.03265 0.00014 -0.01018 0.01959 0.00931 3.04196 D55 -0.04118 -0.00007 -0.01670 0.02738 0.01059 -0.03059 D56 0.35966 -0.00037 -0.01204 -0.00396 -0.01576 0.34390 D57 2.40522 -0.00037 -0.01178 -0.00289 -0.01439 2.39083 D58 -1.80730 -0.00032 -0.01160 -0.00217 -0.01358 -1.82089 D59 -2.86059 -0.00014 -0.00447 -0.01306 -0.01743 -2.87802 D60 -0.81503 -0.00013 -0.00421 -0.01200 -0.01606 -0.83109 D61 1.25563 -0.00009 -0.00402 -0.01128 -0.01525 1.24038 D62 0.06663 0.00020 -0.00745 0.00365 -0.00337 0.06327 D63 2.74831 0.00053 0.01330 0.00798 0.02159 2.76990 D64 -2.01857 0.00013 -0.00660 0.00225 -0.00414 -2.02272 D65 0.66310 0.00046 0.01415 0.00659 0.02082 0.68391 D66 2.23397 0.00008 -0.01100 0.00281 -0.00797 2.22600 D67 -1.36754 0.00041 0.00975 0.00714 0.01699 -1.35056 D68 0.87761 0.00009 0.00279 0.03854 0.04146 0.91908 D69 -2.23949 0.00002 0.00680 0.03636 0.04329 -2.19619 D70 -1.26664 -0.00015 0.00423 0.03882 0.04286 -1.22378 D71 1.89945 -0.00023 0.00824 0.03664 0.04469 1.94414 D72 2.98582 0.00001 0.00096 0.03950 0.04051 3.02633 D73 -0.13128 -0.00006 0.00496 0.03732 0.04234 -0.08894 D74 -0.70907 0.00113 0.02988 0.00572 0.03541 -0.67366 D75 1.35482 0.00012 0.02506 0.01055 0.03556 1.39038 D76 -2.87427 0.00035 0.02543 0.00553 0.03112 -2.84316 D77 2.91353 0.00083 0.00839 0.00186 0.01030 2.92383 D78 -1.30576 -0.00018 0.00357 0.00669 0.01045 -1.29532 D79 0.74833 0.00005 0.00393 0.00168 0.00600 0.75433 D80 -3.07478 -0.00035 0.00143 -0.01684 -0.01564 -3.09041 D81 0.06443 -0.00009 -0.00812 -0.00699 -0.01534 0.04908 D82 -0.38045 0.00002 0.02304 -0.01218 0.01096 -0.36949 D83 2.75875 0.00027 0.01350 -0.00233 0.01126 2.77000 D84 0.51812 -0.00003 -0.03191 -0.00311 -0.03558 0.48254 D85 -2.63898 -0.00003 -0.03129 0.00363 -0.02824 -2.66721 D86 2.71143 0.00008 -0.02636 -0.00024 -0.02673 2.68470 D87 -0.44567 0.00008 -0.02574 0.00650 -0.01939 -0.46506 D88 -1.49332 0.00013 -0.03086 -0.00166 -0.03249 -1.52581 D89 1.63277 0.00013 -0.03024 0.00508 -0.02515 1.60761 D90 -3.02986 -0.00009 -0.02090 0.00043 -0.02129 -3.05115 D91 -0.20277 0.00006 0.02035 -0.00242 0.01821 -0.18456 D92 0.09574 -0.00007 -0.02014 0.00725 -0.01375 0.08199 D93 2.92283 0.00007 0.02111 0.00440 0.02575 2.94858 D94 1.43136 0.00048 -0.01318 0.09537 0.08191 1.51328 D95 -2.74517 0.00023 -0.01455 0.09210 0.07727 -2.66790 D96 -0.65564 0.00049 -0.01301 0.09568 0.08238 -0.57326 D97 -1.40662 0.00030 -0.05308 0.09595 0.04317 -1.36346 D98 0.70002 0.00004 -0.05444 0.09268 0.03852 0.73855 D99 2.78955 0.00031 -0.05290 0.09626 0.04363 2.83318 D100 0.58474 -0.00008 0.00696 -0.00822 -0.00098 0.58376 D101 2.65968 0.00008 0.01076 -0.00833 0.00278 2.66246 D102 -1.57252 0.00013 0.01088 -0.00995 0.00115 -1.57137 D103 -2.87035 0.00019 0.04840 -0.00784 0.04016 -2.83018 D104 -0.79541 0.00034 0.05220 -0.00796 0.04393 -0.75148 D105 1.25557 0.00040 0.05231 -0.00958 0.04230 1.29788 D106 -0.27863 0.00007 -0.02919 0.01547 -0.01372 -0.29235 D107 2.86523 -0.00017 -0.02009 0.00614 -0.01400 2.85123 D108 -2.38522 0.00000 -0.03084 0.01481 -0.01608 -2.40131 D109 0.75864 -0.00024 -0.02175 0.00548 -0.01636 0.74228 D110 1.90967 0.00036 -0.03220 0.01562 -0.01657 1.89310 D111 -1.22965 0.00012 -0.02311 0.00629 -0.01685 -1.24650 D112 -3.12438 -0.00008 0.00399 -0.00120 0.00278 -3.12160 D113 0.00504 -0.00014 0.00331 0.00256 0.00586 0.01091 D114 -0.00753 0.00002 -0.00003 0.00102 0.00099 -0.00654 D115 3.12189 -0.00003 -0.00070 0.00477 0.00407 3.12596 D116 3.11711 -0.00001 -0.00446 0.00068 -0.00379 3.11333 D117 -0.05396 -0.00016 -0.00618 -0.00015 -0.00635 -0.06031 D118 -0.00005 -0.00006 -0.00045 -0.00147 -0.00192 -0.00197 D119 3.11206 -0.00021 -0.00217 -0.00230 -0.00448 3.10758 D120 0.00887 0.00005 0.00043 -0.00005 0.00038 0.00925 D121 3.13448 0.00002 0.00091 0.00049 0.00139 3.13588 D122 -3.12062 0.00010 0.00110 -0.00378 -0.00269 -3.12331 D123 0.00499 0.00007 0.00158 -0.00324 -0.00167 0.00332 D124 -0.00252 -0.00007 -0.00036 -0.00052 -0.00088 -0.00339 D125 3.13242 -0.00007 0.00022 0.00000 0.00022 3.13263 D126 -3.13077 -0.00005 -0.00076 -0.00097 -0.00173 -3.13249 D127 0.00416 -0.00005 -0.00018 -0.00046 -0.00063 0.00353 D128 3.11761 0.00005 0.00197 -0.00521 -0.00324 3.11438 D129 -0.03834 0.00002 0.00240 -0.00473 -0.00232 -0.04067 D130 -0.00520 0.00003 -0.00011 0.00010 -0.00001 -0.00522 D131 -3.13721 0.00007 0.00175 0.00196 0.00371 -3.13350 D132 -3.13878 0.00003 -0.00081 -0.00052 -0.00133 -3.14011 D133 0.01240 0.00007 0.00105 0.00135 0.00240 0.01480 D134 0.03181 0.00006 -0.00212 0.00542 0.00330 0.03511 D135 -3.11703 0.00005 -0.00149 0.00598 0.00449 -3.11254 D136 0.00641 0.00004 0.00051 0.00088 0.00140 0.00780 D137 -3.10578 0.00019 0.00226 0.00169 0.00394 -3.10183 D138 3.13838 0.00000 -0.00136 -0.00098 -0.00234 3.13604 D139 0.02620 0.00015 0.00039 -0.00017 0.00021 0.02641 D140 -0.05513 -0.00005 0.00358 -0.00829 -0.00471 -0.05984 D141 2.02751 -0.00003 0.00356 -0.00850 -0.00494 2.02257 D142 -2.13527 -0.00010 0.00345 -0.00812 -0.00468 -2.13995 D143 0.05760 0.00002 -0.00369 0.00803 0.00434 0.06194 D144 -2.02322 -0.00001 -0.00367 0.00829 0.00461 -2.01861 D145 2.13703 0.00005 -0.00336 0.00780 0.00444 2.14147 Item Value Threshold Converged? Maximum Force 0.002755 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.220158 0.001800 NO RMS Displacement 0.047463 0.001200 NO Predicted change in Energy=-1.229867D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050425 1.618128 0.543281 2 6 0 -0.010217 0.752078 1.757916 3 6 0 1.077887 0.283459 2.575908 4 6 0 2.470597 0.464260 2.561229 5 6 0 3.241035 -0.149690 3.541999 6 6 0 2.646720 -0.945018 4.541625 7 6 0 1.270442 -1.145821 4.582048 8 6 0 0.498064 -0.525616 3.596279 9 7 0 -0.867757 -0.548133 3.382013 10 6 0 -1.162776 0.225174 2.277380 11 6 0 -2.550430 0.506209 1.800493 12 7 0 -2.498375 1.047613 0.408648 13 6 0 -1.223204 1.169748 -0.343360 14 1 0 -0.958349 0.178861 -0.748419 15 6 0 -1.337814 2.114375 -1.552383 16 8 0 -0.344620 2.693083 -1.974396 17 7 0 -2.576736 2.250267 -2.108803 18 6 0 -2.718506 3.043215 -3.325572 19 1 0 -2.538482 2.437143 -4.224313 20 1 0 -3.731577 3.454180 -3.371330 21 1 0 -1.989442 3.853581 -3.304930 22 6 0 -3.676073 1.376527 -1.736944 23 6 0 -3.671287 0.910581 -0.287655 24 8 0 -4.696358 0.438485 0.189029 25 1 0 -4.622438 1.908328 -1.880313 26 1 0 -3.715804 0.484195 -2.382465 27 1 0 -3.135509 -0.421296 1.758349 28 6 0 -3.287316 1.455417 2.748996 29 6 0 -2.704918 2.687705 3.119040 30 6 0 -3.412274 3.481425 3.994478 31 6 0 -4.648364 3.096531 4.513493 32 6 0 -5.234018 1.895748 4.173268 33 6 0 -4.526252 1.078774 3.270531 34 1 0 -4.972435 0.143055 2.949924 35 1 0 -6.198872 1.602733 4.572930 36 8 0 -5.118017 4.067761 5.363181 37 6 0 -4.148895 5.123863 5.333608 38 8 0 -3.058868 4.708519 4.504303 39 1 0 -4.607632 6.027662 4.912103 40 1 0 -3.783451 5.311030 6.349921 41 1 0 -1.736866 2.996957 2.739063 42 1 0 -1.548491 -0.978357 3.990311 43 1 0 0.815877 -1.761204 5.354343 44 1 0 3.273201 -1.410704 5.297810 45 1 0 4.319244 -0.014098 3.540817 46 1 0 2.939413 1.076439 1.794828 47 1 0 -0.153198 2.683881 0.791215 48 1 0 0.863288 1.538780 -0.054241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492313 0.000000 3 C 2.680672 1.439682 0.000000 4 C 3.429151 2.623469 1.404473 0.000000 5 C 4.790740 3.816644 2.408351 1.390114 0.000000 6 C 5.461782 4.205767 2.799006 2.437017 1.408904 7 C 5.069097 3.635633 2.470732 2.848937 2.440740 8 C 3.770580 2.295742 1.425466 2.437636 2.769143 9 N 3.663211 2.250247 2.264262 3.583745 4.131164 10 C 2.486914 1.369621 2.261214 3.652278 4.597100 11 C 3.011141 2.552440 3.716931 5.078503 6.083101 12 N 2.517156 2.845839 4.250953 5.446521 6.647725 13 C 1.537071 2.461940 3.821342 4.751685 6.063526 14 H 2.136423 2.740301 3.899789 4.774190 6.012525 15 C 2.509071 3.817912 5.121587 5.843687 7.214192 16 O 2.753321 4.220128 5.341824 5.784894 7.167209 17 N 3.716907 4.876793 6.258684 7.104547 8.458003 18 C 4.910963 6.198870 7.540313 8.260280 9.637131 19 H 5.439777 6.709593 7.997468 8.661797 10.020485 20 H 5.678569 6.889053 8.279738 9.088556 10.459412 21 H 4.854459 6.258520 7.532499 8.111182 9.500763 22 C 4.289885 5.103184 6.511193 7.555665 8.834192 23 C 3.781761 4.196775 5.581034 6.785137 7.973118 24 O 4.806427 4.951733 6.250050 7.549386 8.636582 25 H 5.182791 5.987171 7.415647 8.492572 9.770932 26 H 4.825018 5.562904 6.899655 7.919095 9.159623 27 H 3.892734 3.338301 4.349459 5.732124 6.626876 28 C 3.920346 3.495183 4.523101 5.845614 6.769385 29 C 3.850307 3.586185 4.514976 5.660461 6.601822 30 C 5.165720 4.901585 5.692177 6.765032 7.593171 31 C 6.252143 5.882352 6.667650 7.837078 8.586289 32 C 6.334312 5.867708 6.707547 8.000557 8.741214 33 C 5.268949 4.773815 5.702755 7.059507 7.868517 34 H 5.673971 5.139591 6.063498 7.460093 8.239984 35 H 7.351306 6.851814 7.660274 8.972332 9.656378 36 O 7.410306 7.076815 7.776829 8.855689 9.538204 37 C 7.213520 7.001910 7.638958 8.556616 9.253718 38 O 5.855847 5.700030 6.357091 7.236315 8.013551 39 H 7.700567 7.675734 8.413013 9.304804 10.081588 40 H 7.828798 7.490517 7.946839 8.772598 9.329913 41 H 3.093010 2.997240 3.913122 4.914155 5.943533 42 H 4.568145 3.216252 3.238916 4.502942 4.881314 43 H 5.942784 4.464672 3.459624 3.936023 3.429717 44 H 6.544147 5.290492 3.885658 3.412996 2.161959 45 H 5.544672 4.744469 3.394993 2.146139 1.086702 46 H 3.286172 2.967640 2.168912 1.087162 2.155684 47 H 1.099029 2.164906 3.234614 3.865743 5.207375 48 H 1.094624 2.160052 2.922253 3.252494 4.630069 6 7 8 9 10 6 C 0.000000 7 C 1.391436 0.000000 8 C 2.384596 1.397484 0.000000 9 N 3.722065 2.523730 1.382709 0.000000 10 C 4.583494 3.621004 2.249794 1.380309 0.000000 11 C 6.052292 5.006528 3.685489 2.538549 1.493983 12 N 6.893771 6.035926 4.649161 3.747829 2.439752 13 C 6.581156 5.986633 4.621448 4.117749 2.786422 14 H 6.499553 5.927577 4.636144 4.194901 3.033051 15 C 7.897679 7.420453 6.070315 5.626559 4.273968 16 O 8.040051 7.767404 6.488649 6.282537 4.983729 17 N 9.040052 8.432182 7.050382 6.395367 5.033775 18 C 10.323974 9.797458 8.425848 7.830373 6.461790 19 H 10.731589 10.241950 8.897203 8.340227 7.004098 20 H 11.074767 10.461187 9.070624 8.356292 6.995223 21 H 10.299950 9.890667 8.543521 8.083840 6.709016 22 C 9.208024 8.411891 7.034546 6.147737 4.874123 23 C 8.165930 7.236262 5.876317 4.842943 3.652645 24 O 8.647540 7.577027 6.286562 5.082002 4.110098 25 H 10.110565 9.263691 7.882683 6.915483 5.664687 26 H 9.511435 8.719177 7.383888 6.512011 5.319700 27 H 6.438562 5.283050 4.073294 2.791965 2.139858 28 C 6.647434 5.558748 4.355627 3.204558 2.499917 29 C 6.622722 5.713126 4.562048 3.730277 3.025004 30 C 7.523574 6.609423 5.612992 4.804895 4.314143 31 C 8.339853 7.282480 6.359792 5.371854 5.039266 32 C 8.385205 7.192096 6.249215 5.065854 4.791682 33 C 7.560618 6.345910 5.284311 4.005477 3.609426 34 H 7.859322 6.580164 5.548988 4.184833 3.869439 35 H 9.205243 7.958975 7.094552 5.870715 5.703461 36 O 9.278688 8.282755 7.467357 6.579986 6.319143 37 C 9.145432 8.321238 7.518588 6.837115 6.500353 38 O 8.032285 7.281639 6.393156 5.804558 5.353011 39 H 10.068820 9.280062 8.411003 7.718090 7.244146 40 H 9.151784 8.387975 7.744698 7.186065 7.022780 41 H 6.164756 5.440873 4.258902 3.706264 2.868014 42 H 4.231413 2.885236 2.132751 1.009217 2.128707 43 H 2.163020 1.087091 2.172204 2.862909 4.162747 44 H 1.086811 2.143250 3.373421 4.643473 5.610436 45 H 2.159992 3.414696 3.855663 5.216837 5.630814 46 H 3.422988 3.936051 3.431033 4.433163 4.217282 47 H 5.922332 5.573489 4.312006 4.203420 3.045189 48 H 5.520132 5.372897 4.209681 4.377163 3.356628 11 12 13 14 15 11 C 0.000000 12 N 1.494343 0.000000 13 C 2.607281 1.485427 0.000000 14 H 3.023050 2.113105 1.102759 0.000000 15 C 3.911319 2.516054 1.538569 2.129922 0.000000 16 O 4.888538 3.609034 2.398487 2.863738 1.224512 17 N 4.280774 2.791071 2.473128 2.959822 1.364917 18 C 5.721992 4.239727 3.826147 4.236082 2.431718 19 H 6.326684 4.837016 4.289295 4.436045 2.947032 20 H 6.069052 4.647643 4.547436 5.029728 3.291466 21 H 6.130656 4.682214 4.069519 4.593742 2.553601 22 C 3.812870 2.469558 2.828675 3.130113 2.458850 23 C 2.404204 1.370890 2.462393 2.847411 2.914405 24 O 2.684475 2.291374 3.589008 3.862502 4.137746 25 H 4.450560 3.239107 3.802962 4.206874 3.307379 26 H 4.342317 3.096754 3.292566 3.219766 3.000228 27 H 1.097432 2.094117 3.256610 3.374033 4.541177 28 C 1.530900 2.503190 3.728918 4.391536 4.768296 29 C 2.553695 3.174711 4.060527 4.929710 4.901008 30 C 3.795821 4.429090 5.380773 6.278833 6.077819 31 C 4.297844 5.066584 6.247658 7.058096 6.979915 32 C 3.842203 4.730269 6.083883 6.741813 6.929018 33 C 2.528382 3.507654 4.896796 5.449013 5.873595 34 H 2.705398 3.660230 5.094757 5.458196 6.112883 35 H 4.711677 5.598489 7.008184 7.603107 7.836525 36 O 5.654194 6.366414 7.492173 8.353325 8.119771 37 C 6.029986 6.602672 7.511502 8.463078 8.023470 38 O 5.022799 5.521846 6.276336 7.247142 6.809923 39 H 6.663380 7.037824 7.916664 8.920047 8.233778 40 H 6.730820 7.424747 8.276780 9.203629 8.868266 41 H 2.783276 3.132200 3.619927 4.550855 4.399398 42 H 2.828979 4.223167 4.847769 4.913551 6.350656 43 H 5.394723 6.582828 6.723998 6.644956 8.207397 44 H 7.058362 7.953510 7.661540 7.549147 8.978462 45 H 7.105763 7.577443 6.870739 6.803511 7.904011 46 H 5.519382 5.611761 4.680591 4.739863 5.529539 47 H 3.392288 2.885063 2.173654 3.048584 2.687025 48 H 4.019914 3.428745 2.138510 2.376894 2.724076 16 17 18 19 20 16 O 0.000000 17 N 2.279581 0.000000 18 C 2.753834 1.459243 0.000000 19 H 3.152882 2.124092 1.098849 0.000000 20 H 3.741947 2.092137 1.094211 1.784775 0.000000 21 H 2.412989 2.084766 1.090254 1.775671 1.788565 22 C 3.590025 1.452668 2.493697 2.933603 2.644039 23 C 4.133899 2.511848 3.832083 4.371603 3.997822 24 O 5.357354 3.613224 4.800931 5.303645 4.764596 25 H 4.350220 2.086631 2.646072 3.180700 2.325172 26 H 4.050999 2.119288 2.903901 2.931296 3.130322 27 H 5.605515 4.733323 6.166278 6.657279 6.456642 28 C 5.701026 4.973422 6.304365 7.081778 6.453744 29 C 5.613744 5.247679 6.454425 7.349512 6.615619 30 C 6.757177 6.282032 7.365900 8.330821 7.372776 31 C 7.796004 6.990180 8.073297 9.013082 7.945995 32 C 7.895298 6.830173 7.992314 8.836198 7.849013 33 C 6.899369 5.840398 7.115866 7.872045 7.098477 34 H 7.222758 5.980839 7.271380 7.915595 7.243033 35 H 8.850344 7.627891 8.750672 9.564840 8.522128 36 O 8.860874 8.098886 9.072033 10.061459 8.865122 37 C 8.590001 8.131343 9.019784 10.058119 8.873441 38 O 7.307712 7.071678 8.012242 9.034306 8.003218 39 H 8.758798 8.227173 8.962979 10.032313 8.718116 40 H 9.379416 9.076037 9.994611 11.028309 9.897136 41 H 4.924163 4.976418 6.143741 7.031684 6.443976 42 H 7.106793 6.977141 8.429953 8.951300 8.866059 43 H 8.654354 9.126898 10.531630 10.983100 11.136289 44 H 9.100257 10.123359 11.406168 11.800526 12.160921 45 H 7.713497 9.197831 10.296815 10.645856 11.163442 46 H 5.254090 6.858871 7.880276 8.251601 8.766125 47 H 2.772243 3.804164 4.863935 5.559315 5.543008 48 H 2.545281 4.069547 5.078798 5.456061 5.982026 21 22 23 24 25 21 H 0.000000 22 C 3.382174 0.000000 23 C 4.538039 1.522355 0.000000 24 O 5.585519 2.372820 1.225101 0.000000 25 H 3.570184 1.094977 2.106358 2.539307 0.000000 26 H 3.896669 1.102059 2.138227 2.752482 1.761334 27 H 6.724942 3.967550 2.499418 2.374497 4.569242 28 C 6.639705 4.503444 3.108944 3.094024 4.839234 29 C 6.567996 5.122783 3.962022 4.196402 5.410901 30 C 7.446094 6.111414 5.001299 5.038829 6.200992 31 C 8.292812 6.555282 5.365080 5.076268 6.503326 32 C 8.383545 6.134117 4.828304 4.276313 6.084409 33 C 7.574408 5.087855 3.663324 3.151914 5.218104 34 H 7.860626 5.016845 3.572674 2.790347 5.154597 35 H 9.211205 6.799278 5.522051 4.778243 6.650028 36 O 9.217918 7.728759 6.632704 6.334137 7.574758 37 C 8.994510 8.016158 7.041197 6.979913 7.912305 38 O 7.928349 7.101850 6.145100 6.287778 7.144868 39 H 8.893884 8.167660 7.355185 7.318073 7.943931 40 H 9.927677 8.993843 7.964543 7.907698 8.945336 41 H 6.109620 5.140131 4.154031 4.669801 5.554302 42 H 8.761427 6.547788 5.135693 5.134807 7.228162 43 H 10.694795 8.961546 7.687992 7.867898 9.766319 44 H 11.376082 10.273696 9.209327 9.645362 11.175086 45 H 10.080809 9.680583 8.908469 9.629142 10.631935 46 H 7.616670 7.505206 6.932936 7.828829 8.448686 47 H 4.638792 4.528952 4.084789 5.103404 5.264281 48 H 4.905442 4.843926 4.583829 5.672697 5.793471 26 27 28 29 30 26 H 0.000000 27 H 4.278201 0.000000 28 C 5.240112 2.127552 0.000000 29 C 6.011981 3.420932 1.412322 0.000000 30 C 7.052725 4.506451 2.381501 1.377220 0.000000 31 C 7.432914 4.717483 2.767518 2.426648 1.394789 32 C 6.875689 3.950223 2.451957 2.852182 2.421794 33 C 5.741665 2.543830 1.396003 2.434927 2.745501 34 H 5.489068 2.261115 2.145296 3.412548 3.830132 35 H 7.469556 4.626310 3.438836 3.936836 3.410163 36 O 8.648884 6.089071 4.124290 3.572642 2.264221 37 C 9.013983 6.675194 4.569468 3.595031 2.243543 38 O 8.105804 5.819032 3.703506 2.475464 1.374983 39 H 9.205222 7.328189 5.227589 4.241545 2.958756 40 H 9.977850 7.373053 5.298920 4.299262 3.005551 41 H 6.038230 3.821315 2.186398 1.084963 2.148900 42 H 6.888293 2.794744 3.238461 3.941630 4.833565 43 H 9.243168 5.508173 5.828437 6.097980 6.871073 44 H 10.555732 7.387711 7.599440 7.568481 8.386130 45 H 9.994777 7.675698 7.787567 7.537671 8.497108 46 H 7.879876 6.256933 6.310801 6.017324 7.139072 47 H 5.253859 4.412669 3.894191 3.453991 4.638809 48 H 5.244127 4.808093 5.009251 4.911398 6.200518 31 32 33 34 35 31 C 0.000000 32 C 1.378631 0.000000 33 C 2.373017 1.408301 0.000000 34 H 3.357498 2.153353 1.085098 0.000000 35 H 2.153843 1.084680 2.183673 2.503788 0.000000 36 O 1.373256 2.479312 3.696405 4.609590 2.805193 37 C 2.243242 3.597862 4.556472 5.582887 4.144803 38 O 2.263865 3.571070 4.104931 5.188574 4.417040 39 H 2.958391 4.243931 5.214678 6.213841 4.714560 40 H 3.004088 4.301873 5.286434 6.299336 4.769006 41 H 3.411061 3.936963 3.426742 4.319505 5.021596 42 H 5.146614 4.677291 3.690113 3.750115 5.350468 43 H 7.359520 7.167249 6.398913 6.550725 7.818783 44 H 9.147760 9.196194 8.434384 8.713051 9.966264 45 H 9.541493 9.762802 8.916851 9.311775 10.691592 46 H 8.309408 8.551796 7.610116 8.050018 9.565724 47 H 5.850824 6.154199 5.277024 5.860108 7.212518 48 H 7.325919 7.428082 6.349241 6.710344 8.443275 36 37 38 39 40 36 O 0.000000 37 C 1.433675 0.000000 38 O 2.321279 1.431229 0.000000 39 H 2.074892 1.097706 2.074875 0.000000 40 H 2.073750 1.096117 2.072280 1.805591 0.000000 41 H 4.411893 4.131983 2.791632 4.706227 4.752025 42 H 6.331634 6.767838 5.906435 7.700152 7.079490 43 H 8.317933 8.488436 7.589040 9.501392 8.494791 44 H 10.021497 9.888851 8.841360 10.843689 9.802295 45 H 10.442436 10.065889 8.812942 10.866112 10.094637 46 H 9.306091 8.896557 7.517488 9.549340 9.158467 47 H 6.889661 6.523223 5.131189 6.928533 7.140018 48 H 8.456963 8.185580 6.797858 8.645553 8.765577 41 42 43 44 45 41 H 0.000000 42 H 4.171837 0.000000 43 H 5.999690 2.839660 0.000000 44 H 7.146708 5.014499 2.482839 0.000000 45 H 6.810706 5.963401 4.314491 2.476234 0.000000 46 H 5.142718 5.402186 5.023123 4.309081 2.478242 47 H 2.529848 5.058957 6.443603 6.986790 5.902723 48 H 4.085294 5.339574 6.336001 6.568986 5.222978 46 47 48 46 H 0.000000 47 H 3.627031 0.000000 48 H 2.818352 1.749085 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.289541 1.594280 0.962957 2 6 0 1.938789 0.497652 0.186502 3 6 0 3.243836 -0.104539 0.269597 4 6 0 4.366266 0.085586 1.092122 5 6 0 5.491477 -0.705684 0.891600 6 6 0 5.519525 -1.687210 -0.118760 7 6 0 4.425146 -1.898217 -0.951771 8 6 0 3.294471 -1.102973 -0.746533 9 7 0 2.081890 -1.081032 -1.410649 10 6 0 1.273727 -0.118394 -0.840163 11 6 0 -0.144686 0.126289 -1.240442 12 7 0 -0.593878 1.445223 -0.700350 13 6 0 0.325171 2.350920 0.035555 14 1 0 0.944935 2.893416 -0.697703 15 6 0 -0.424204 3.423137 0.845482 16 8 0 0.095436 3.915357 1.839024 17 7 0 -1.659922 3.782570 0.390722 18 6 0 -2.363737 4.874937 1.054627 19 1 0 -2.082561 5.850022 0.633178 20 1 0 -3.442155 4.733771 0.934690 21 1 0 -2.103836 4.869515 2.113435 22 6 0 -2.143343 3.356610 -0.911240 23 6 0 -1.669856 1.980976 -1.359576 24 8 0 -2.257178 1.418998 -2.276148 25 1 0 -3.237036 3.307854 -0.890443 26 1 0 -1.875736 4.082494 -1.696106 27 1 0 -0.228905 0.185664 -2.333026 28 6 0 -1.060060 -1.012751 -0.784006 29 6 0 -1.062615 -1.428062 0.565869 30 6 0 -1.892839 -2.474306 0.901783 31 6 0 -2.696489 -3.116906 -0.039837 32 6 0 -2.706200 -2.734794 -1.364420 33 6 0 -1.869576 -1.659120 -1.719802 34 1 0 -1.877974 -1.305316 -2.745566 35 1 0 -3.337908 -3.231808 -2.092743 36 8 0 -3.407349 -4.123613 0.566011 37 6 0 -3.062013 -4.072436 1.956532 38 8 0 -2.067388 -3.058723 2.134084 39 1 0 -3.953787 -3.819165 2.544367 40 1 0 -2.654480 -5.041702 2.266229 41 1 0 -0.432244 -0.951722 1.309426 42 1 0 1.796984 -1.728813 -2.130181 43 1 0 4.451233 -2.655785 -1.730986 44 1 0 6.411692 -2.293566 -0.251160 45 1 0 6.364253 -0.568044 1.524245 46 1 0 4.355067 0.839694 1.875140 47 1 0 0.748281 1.221085 1.843655 48 1 0 2.015389 2.318971 1.345276 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1651552 0.1526610 0.0966670 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2729.7815380266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 473 RedAO= T EigKep= 3.46D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/385260/Gau-25353.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998911 0.003002 0.002808 -0.046474 Ang= 5.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -1314.94004103 A.U. after 12 cycles NFock= 12 Conv=0.63D-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 0.001373908 -0.000199217 -0.000825861 2 6 -0.000141745 -0.001914894 0.001246466 3 6 -0.001198552 0.000336327 0.000803265 4 6 0.000538425 -0.000323926 -0.000137262 5 6 -0.000059498 0.000307831 -0.000471637 6 6 -0.000248608 -0.000308621 0.000478251 7 6 0.000193177 0.000018433 0.000070862 8 6 0.001009480 0.000324277 -0.000406639 9 7 -0.001438159 -0.001901056 0.001865470 10 6 0.003410742 0.002431184 -0.001215908 11 6 0.000254012 0.000063713 -0.000132562 12 7 -0.001070316 -0.000741460 -0.001153899 13 6 -0.001065566 0.000940348 -0.000933125 14 1 0.000166022 -0.000351960 0.000483343 15 6 -0.002784576 0.000466819 0.001607733 16 8 0.000963853 0.000944471 -0.001729742 17 7 0.001284235 0.000479296 -0.000126471 18 6 0.000432912 -0.000467994 0.000518474 19 1 -0.000548112 0.000124622 -0.000110010 20 1 0.000197802 0.000156356 0.000094136 21 1 0.000186371 -0.000367117 0.000133942 22 6 0.000592725 0.000711007 -0.000889737 23 6 0.001470371 0.000112131 0.000484470 24 8 -0.000349264 0.000075939 0.000212862 25 1 0.000537373 -0.000383320 -0.000039756 26 1 -0.000474088 -0.000630841 0.000119529 27 1 0.000398084 0.000035299 -0.000185283 28 6 -0.001930296 -0.000855323 0.000893199 29 6 0.000679134 0.000385086 -0.000414042 30 6 -0.000628818 -0.000164005 0.000092607 31 6 0.000525864 0.000655342 -0.000045099 32 6 0.000220480 -0.000399913 -0.000540763 33 6 -0.000677059 0.000323009 0.000840774 34 1 0.000195950 0.000133449 -0.000396871 35 1 0.000132415 -0.000066219 -0.000023517 36 8 0.000098583 0.000161265 0.000345615 37 6 -0.000222071 -0.000221766 0.000004926 38 8 0.000296564 0.000228045 -0.000066572 39 1 0.000079129 -0.000096507 0.000049897 40 1 -0.000107281 0.000037973 -0.000142561 41 1 -0.000268848 -0.000208403 0.000285586 42 1 0.000201925 0.000362238 -0.000359483 43 1 -0.000087069 0.000076249 -0.000091133 44 1 0.000009310 0.000071874 -0.000214157 45 1 -0.000113184 -0.000075128 0.000038068 46 1 -0.000087693 0.000039935 0.000101017 47 1 -0.000806955 -0.000290351 -0.000457421 48 1 -0.001141088 -0.000034496 0.000339017 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410742 RMS 0.000762408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002014950 RMS 0.000388193 Search for a local minimum. Step number 18 out of a maximum of 288 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 17 18 DE= -3.21D-04 DEPred=-1.23D-04 R= 2.61D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 5.0454D+00 8.5297D-01 Trust test= 2.61D+00 RLast= 2.84D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00230 0.00560 0.00591 0.00820 Eigenvalues --- 0.00906 0.01221 0.01379 0.01449 0.01641 Eigenvalues --- 0.01850 0.01901 0.02245 0.02540 0.02669 Eigenvalues --- 0.02714 0.02787 0.02804 0.02809 0.02814 Eigenvalues --- 0.02816 0.02820 0.02827 0.02856 0.02864 Eigenvalues --- 0.02865 0.02867 0.02870 0.02915 0.02962 Eigenvalues --- 0.03058 0.03126 0.03587 0.03886 0.04191 Eigenvalues --- 0.04906 0.05676 0.05716 0.06147 0.06219 Eigenvalues --- 0.06627 0.06743 0.06957 0.07443 0.07501 Eigenvalues --- 0.07781 0.09209 0.09936 0.10001 0.10411 Eigenvalues --- 0.11800 0.11852 0.12070 0.15715 0.15833 Eigenvalues --- 0.15916 0.15958 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16007 0.16021 0.16260 0.16459 Eigenvalues --- 0.19447 0.19720 0.20594 0.21621 0.22017 Eigenvalues --- 0.22426 0.22564 0.22637 0.23190 0.23549 Eigenvalues --- 0.23792 0.23897 0.24265 0.24461 0.24645 Eigenvalues --- 0.24797 0.24977 0.25256 0.25623 0.27035 Eigenvalues --- 0.28127 0.28760 0.29778 0.30399 0.30643 Eigenvalues --- 0.31574 0.31693 0.31736 0.31812 0.31931 Eigenvalues --- 0.32066 0.32137 0.32148 0.32192 0.32219 Eigenvalues --- 0.32530 0.32747 0.33189 0.33252 0.33289 Eigenvalues --- 0.33339 0.33376 0.33414 0.33547 0.33594 Eigenvalues --- 0.36243 0.37325 0.37889 0.37977 0.39635 Eigenvalues --- 0.41827 0.44464 0.45619 0.48484 0.48789 Eigenvalues --- 0.50012 0.50316 0.51013 0.51177 0.52701 Eigenvalues --- 0.53049 0.54296 0.55734 0.55909 0.56127 Eigenvalues --- 0.56847 0.56949 0.57220 0.59007 0.62742 Eigenvalues --- 0.73870 0.99781 1.00223 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-9.56680052D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.57614 0.41893 -2.86665 1.06951 0.80207 Iteration 1 RMS(Cart)= 0.06977733 RMS(Int)= 0.00889295 Iteration 2 RMS(Cart)= 0.01164322 RMS(Int)= 0.00034169 Iteration 3 RMS(Cart)= 0.00036009 RMS(Int)= 0.00012368 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00012368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82006 0.00149 0.00308 0.00076 0.00375 2.82381 R2 2.90464 -0.00008 0.00427 0.00128 0.00566 2.91030 R3 2.07686 -0.00031 0.00045 0.00011 0.00056 2.07742 R4 2.06854 -0.00114 -0.00122 -0.00166 -0.00288 2.06566 R5 2.72061 -0.00019 -0.00014 -0.00008 -0.00028 2.72033 R6 2.58821 -0.00171 -0.00079 -0.00217 -0.00327 2.58494 R7 2.65407 0.00021 0.00020 0.00030 0.00050 2.65457 R8 2.69374 -0.00020 0.00040 0.00015 0.00055 2.69429 R9 2.62694 -0.00030 -0.00033 -0.00033 -0.00067 2.62627 R10 2.05444 -0.00008 -0.00009 0.00013 0.00004 2.05448 R11 2.66244 0.00027 0.00008 0.00036 0.00044 2.66288 R12 2.05357 -0.00012 -0.00008 0.00012 0.00004 2.05361 R13 2.62943 -0.00020 -0.00028 -0.00009 -0.00037 2.62906 R14 2.05378 -0.00018 -0.00015 0.00001 -0.00014 2.05364 R15 2.64086 -0.00005 -0.00026 -0.00013 -0.00039 2.64047 R16 2.05430 -0.00007 -0.00003 0.00011 0.00009 2.05439 R17 2.61294 0.00049 -0.00141 0.00099 -0.00037 2.61257 R18 2.60841 0.00144 -0.00100 0.00112 0.00015 2.60856 R19 1.90714 -0.00051 -0.00044 0.00026 -0.00018 1.90696 R20 2.82322 0.00137 0.00059 0.00183 0.00218 2.82540 R21 2.82390 0.00080 -0.00251 0.00004 -0.00234 2.82156 R22 2.07385 -0.00023 -0.00015 0.00066 0.00051 2.07435 R23 2.89298 0.00127 0.00214 0.00088 0.00301 2.89600 R24 2.80705 -0.00038 0.00010 -0.00116 -0.00062 2.80643 R25 2.59061 -0.00122 -0.00156 -0.00100 -0.00256 2.58804 R26 2.08391 0.00018 -0.00009 0.00007 -0.00002 2.08389 R27 2.90747 0.00053 0.00066 0.00117 0.00186 2.90933 R28 2.31399 0.00182 0.00026 0.00125 0.00151 2.31550 R29 2.57932 -0.00201 0.00117 -0.00131 -0.00017 2.57915 R30 2.75757 -0.00086 -0.00301 -0.00307 -0.00608 2.75149 R31 2.74514 -0.00026 0.00030 -0.00245 -0.00217 2.74297 R32 2.07652 -0.00007 0.00103 0.00033 0.00137 2.07789 R33 2.06776 -0.00012 0.00111 0.00190 0.00301 2.07077 R34 2.06028 -0.00015 -0.00162 -0.00036 -0.00198 2.05830 R35 2.87683 0.00039 -0.00072 0.00034 -0.00046 2.87638 R36 2.06921 -0.00064 -0.00013 0.00012 -0.00001 2.06920 R37 2.08259 0.00046 0.00052 0.00099 0.00150 2.08409 R38 2.31511 0.00035 -0.00099 0.00027 -0.00072 2.31439 R39 2.66890 0.00034 -0.00023 0.00016 -0.00007 2.66883 R40 2.63806 -0.00006 -0.00001 -0.00071 -0.00072 2.63734 R41 2.60257 0.00006 -0.00026 0.00005 -0.00022 2.60235 R42 2.05028 -0.00040 -0.00043 -0.00014 -0.00057 2.04971 R43 2.63577 -0.00044 -0.00002 -0.00067 -0.00068 2.63509 R44 2.59834 0.00014 -0.00013 0.00028 0.00016 2.59850 R45 2.60524 0.00056 0.00016 0.00074 0.00090 2.60614 R46 2.59508 0.00013 0.00005 0.00033 0.00038 2.59545 R47 2.66130 -0.00038 0.00021 -0.00061 -0.00040 2.66091 R48 2.04975 -0.00011 -0.00021 0.00011 -0.00009 2.04965 R49 2.05054 -0.00008 0.00024 0.00039 0.00063 2.05116 R50 2.70925 -0.00020 -0.00026 -0.00028 -0.00054 2.70871 R51 2.70463 0.00009 -0.00001 0.00022 0.00021 2.70484 R52 2.07436 -0.00013 0.00013 0.00046 0.00059 2.07495 R53 2.07136 -0.00016 -0.00042 -0.00009 -0.00051 2.07085 A1 1.89734 0.00085 0.01165 -0.00196 0.01011 1.90745 A2 1.96240 0.00012 -0.00446 0.00059 -0.00406 1.95834 A3 1.96031 -0.00005 -0.00188 0.00123 -0.00079 1.95952 A4 1.91948 -0.00095 -0.00751 -0.00283 -0.01042 1.90906 A5 1.87640 -0.00040 -0.00127 0.00087 -0.00047 1.87593 A6 1.84574 0.00036 0.00291 0.00212 0.00516 1.85090 A7 2.30732 0.00075 -0.00400 0.00275 -0.00116 2.30617 A8 2.10516 -0.00068 0.00539 -0.00269 0.00268 2.10784 A9 1.87056 -0.00008 -0.00150 0.00005 -0.00144 1.86912 A10 2.34847 -0.00032 0.00013 0.00011 0.00027 2.34874 A11 1.85879 0.00045 0.00092 0.00013 0.00103 1.85982 A12 2.07590 -0.00013 -0.00109 -0.00023 -0.00130 2.07461 A13 2.07757 -0.00002 0.00034 -0.00007 0.00027 2.07783 A14 2.10305 -0.00004 -0.00033 -0.00003 -0.00036 2.10269 A15 2.10257 0.00006 -0.00001 0.00010 0.00009 2.10266 A16 2.11309 0.00009 0.00042 0.00030 0.00072 2.11381 A17 2.08750 0.00002 -0.00019 0.00002 -0.00017 2.08734 A18 2.08258 -0.00011 -0.00023 -0.00032 -0.00055 2.08204 A19 2.11684 -0.00010 -0.00043 -0.00027 -0.00070 2.11614 A20 2.08563 -0.00009 0.00002 -0.00044 -0.00042 2.08520 A21 2.08072 0.00019 0.00041 0.00072 0.00112 2.08184 A22 2.05119 -0.00003 -0.00007 0.00004 -0.00001 2.05118 A23 2.11288 0.00014 0.00027 0.00060 0.00087 2.11375 A24 2.11911 -0.00012 -0.00021 -0.00064 -0.00086 2.11825 A25 2.13177 0.00018 0.00082 0.00023 0.00103 2.13280 A26 1.87561 -0.00012 -0.00082 0.00001 -0.00076 1.87485 A27 2.27578 -0.00006 0.00002 -0.00023 -0.00025 2.27553 A28 1.90288 -0.00088 0.00025 -0.00124 -0.00118 1.90170 A29 2.18930 0.00061 0.00168 0.00213 0.00348 2.19279 A30 2.18588 0.00026 0.00123 0.00049 0.00137 2.18724 A31 1.91686 0.00063 0.00111 0.00106 0.00240 1.91926 A32 2.19962 0.00034 0.00343 0.00136 0.00461 2.20423 A33 2.16441 -0.00096 -0.00505 -0.00237 -0.00716 2.15725 A34 1.91039 0.00013 0.00195 0.00007 0.00222 1.91261 A35 1.92673 -0.00009 0.00006 -0.00158 -0.00143 1.92530 A36 1.94545 0.00007 -0.00147 -0.00405 -0.00573 1.93971 A37 1.86399 -0.00013 -0.00076 0.00262 0.00170 1.86569 A38 1.94895 0.00009 -0.00069 0.00124 0.00069 1.94963 A39 1.86628 -0.00008 0.00081 0.00199 0.00281 1.86909 A40 2.13084 -0.00013 0.00692 -0.00168 0.00578 2.13663 A41 1.99003 0.00050 -0.00277 0.00161 -0.00164 1.98839 A42 2.07780 -0.00033 0.00389 0.00102 0.00515 2.08295 A43 1.96812 -0.00016 0.00471 -0.00235 0.00284 1.97096 A44 1.86580 -0.00032 -0.00383 -0.00128 -0.00526 1.86055 A45 1.90818 0.00018 -0.00028 -0.00098 -0.00169 1.90649 A46 1.89468 -0.00004 -0.00325 0.00049 -0.00286 1.89182 A47 1.96531 0.00009 0.00390 0.00236 0.00630 1.97160 A48 1.85556 0.00025 -0.00212 0.00185 -0.00018 1.85538 A49 2.09504 0.00124 -0.00169 -0.00247 -0.00427 2.09077 A50 2.03654 0.00008 -0.00045 0.00018 0.00002 2.03656 A51 2.15157 -0.00132 0.00208 0.00230 0.00426 2.15584 A52 2.07397 -0.00029 0.00561 0.00991 0.01559 2.08955 A53 2.12078 -0.00005 0.00224 0.00138 0.00394 2.12472 A54 2.05642 0.00033 -0.00879 -0.00776 -0.01664 2.03979 A55 1.94589 0.00047 -0.00015 -0.00410 -0.00427 1.94162 A56 1.90594 0.00001 0.00202 0.00541 0.00745 1.91340 A57 1.89984 -0.00049 -0.00660 -0.00490 -0.01150 1.88834 A58 1.90142 -0.00023 -0.00276 -0.00334 -0.00609 1.89532 A59 1.89219 0.00011 0.00391 0.00490 0.00878 1.90097 A60 1.91851 0.00014 0.00368 0.00210 0.00581 1.92432 A61 2.01021 0.00000 0.00157 0.00307 0.00487 2.01508 A62 1.90543 -0.00011 -0.00133 -0.00063 -0.00203 1.90340 A63 1.94373 0.00059 0.00060 -0.00018 0.00039 1.94412 A64 1.85044 0.00006 0.00113 0.00129 0.00238 1.85282 A65 1.88590 -0.00045 -0.00024 -0.00213 -0.00249 1.88342 A66 1.86022 -0.00013 -0.00204 -0.00171 -0.00369 1.85652 A67 2.04389 0.00009 -0.00001 0.00075 0.00101 2.04489 A68 2.16130 -0.00006 -0.00178 0.00030 -0.00162 2.15968 A69 2.07800 -0.00003 0.00181 -0.00105 0.00061 2.07862 A70 2.09999 -0.00108 -0.00247 -0.00526 -0.00770 2.09229 A71 2.08445 0.00113 0.00298 0.00450 0.00750 2.09195 A72 2.09844 -0.00005 -0.00059 0.00065 0.00007 2.09850 A73 2.04610 0.00009 0.00047 0.00013 0.00059 2.04669 A74 2.12336 -0.00006 -0.00038 -0.00029 -0.00065 2.12271 A75 2.11369 -0.00004 -0.00012 0.00017 0.00007 2.11376 A76 2.13255 -0.00003 0.00006 -0.00039 -0.00033 2.13222 A77 2.23701 -0.00008 -0.00021 0.00017 -0.00003 2.23698 A78 1.91355 0.00010 0.00014 0.00021 0.00034 1.91389 A79 2.12351 -0.00014 -0.00021 -0.00031 -0.00051 2.12300 A80 1.91576 0.00009 -0.00007 0.00001 -0.00008 1.91568 A81 2.24391 0.00005 0.00027 0.00029 0.00058 2.24449 A82 2.03753 0.00025 -0.00018 0.00094 0.00075 2.03829 A83 2.12027 -0.00005 0.00032 -0.00001 0.00031 2.12058 A84 2.12530 -0.00020 -0.00018 -0.00093 -0.00111 2.12419 A85 2.12820 -0.00012 0.00043 -0.00103 -0.00060 2.12760 A86 2.07968 -0.00031 -0.00037 -0.00065 -0.00101 2.07867 A87 2.07487 0.00043 -0.00015 0.00162 0.00148 2.07635 A88 1.85151 -0.00012 -0.00048 -0.00042 -0.00095 1.85056 A89 1.88915 0.00013 0.00022 0.00007 0.00025 1.88940 A90 1.90916 -0.00001 -0.00029 0.00026 -0.00003 1.90913 A91 1.90925 -0.00004 0.00010 -0.00019 -0.00008 1.90917 A92 1.91210 -0.00004 0.00002 -0.00025 -0.00022 1.91188 A93 1.91016 0.00000 -0.00005 -0.00003 -0.00008 1.91008 A94 1.93346 -0.00004 0.00000 0.00015 0.00015 1.93362 A95 1.85259 -0.00021 -0.00062 -0.00064 -0.00128 1.85131 D1 2.58028 0.00015 0.03777 -0.00335 0.03437 2.61465 D2 -0.54060 0.00012 0.03820 -0.01173 0.02631 -0.51429 D3 -1.57338 -0.00038 0.03338 -0.00791 0.02554 -1.54784 D4 1.58893 -0.00041 0.03381 -0.01629 0.01748 1.60641 D5 0.50609 0.00013 0.03265 -0.00390 0.02878 0.53487 D6 -2.61479 0.00010 0.03308 -0.01227 0.02073 -2.59406 D7 0.87360 -0.00020 -0.04341 0.01081 -0.03252 0.84108 D8 -1.20727 0.00016 -0.03962 0.01240 -0.02722 -1.23450 D9 3.07414 -0.00006 -0.03496 0.01141 -0.02344 3.05071 D10 -1.28182 -0.00029 -0.04047 0.01319 -0.02733 -1.30916 D11 2.92049 0.00006 -0.03668 0.01479 -0.02204 2.89845 D12 0.91872 -0.00016 -0.03202 0.01379 -0.01826 0.90047 D13 2.99976 -0.00001 -0.03959 0.01167 -0.02783 2.97193 D14 0.91889 0.00035 -0.03579 0.01326 -0.02254 0.89635 D15 -1.08288 0.00013 -0.03114 0.01227 -0.01875 -1.10164 D16 0.01605 -0.00009 0.00357 -0.00967 -0.00622 0.00983 D17 -3.13256 0.00010 0.00346 -0.00843 -0.00511 -3.13766 D18 3.13898 -0.00007 0.00324 -0.00216 0.00106 3.14004 D19 -0.00962 0.00012 0.00313 -0.00092 0.00217 -0.00745 D20 3.12898 -0.00012 -0.00098 0.00928 0.00850 3.13749 D21 -0.08338 0.00002 -0.00394 0.01001 0.00590 -0.07748 D22 0.00345 -0.00015 -0.00056 0.00275 0.00226 0.00572 D23 3.07428 -0.00001 -0.00352 0.00347 -0.00034 3.07394 D24 3.13293 0.00016 0.00134 0.00134 0.00271 3.13564 D25 -0.00732 0.00017 0.00053 0.00210 0.00264 -0.00468 D26 -0.00098 -0.00006 0.00147 -0.00002 0.00148 0.00050 D27 -3.14124 -0.00004 0.00066 0.00074 0.00142 -3.13982 D28 -3.13684 -0.00007 -0.00149 -0.00052 -0.00204 -3.13888 D29 0.01221 -0.00005 -0.00453 -0.00122 -0.00575 0.00646 D30 -0.00095 0.00009 -0.00156 0.00049 -0.00114 -0.00209 D31 -3.13509 0.00011 -0.00460 -0.00021 -0.00484 -3.13993 D32 0.00065 0.00001 -0.00035 -0.00013 -0.00049 0.00017 D33 -3.13905 -0.00001 -0.00048 -0.00009 -0.00058 -3.13964 D34 3.14091 -0.00001 0.00045 -0.00089 -0.00042 3.14049 D35 0.00120 -0.00003 0.00032 -0.00085 -0.00052 0.00068 D36 0.00165 0.00002 -0.00077 -0.00017 -0.00095 0.00069 D37 -3.13845 -0.00003 -0.00065 -0.00078 -0.00144 -3.13989 D38 3.14136 0.00003 -0.00064 -0.00021 -0.00086 3.14050 D39 0.00126 -0.00002 -0.00052 -0.00083 -0.00135 -0.00008 D40 -0.00346 0.00001 0.00070 0.00060 0.00130 -0.00216 D41 3.14029 -0.00004 0.00096 -0.00006 0.00092 3.14121 D42 3.13664 0.00006 0.00058 0.00122 0.00179 3.13842 D43 -0.00279 0.00001 0.00084 0.00056 0.00141 -0.00138 D44 0.00314 -0.00007 0.00047 -0.00077 -0.00026 0.00288 D45 3.13539 -0.00009 0.00427 0.00010 0.00438 3.13977 D46 -3.14063 -0.00001 0.00020 -0.00010 0.00013 -3.14050 D47 -0.00837 -0.00004 0.00400 0.00077 0.00477 -0.00361 D48 -0.01038 -0.00004 0.00436 0.00292 0.00726 -0.00312 D49 -3.04774 0.00005 -0.03002 -0.01106 -0.04130 -3.08904 D50 3.13951 -0.00001 0.00097 0.00215 0.00313 -3.14055 D51 0.10214 0.00007 -0.03340 -0.01183 -0.04543 0.05672 D52 0.00435 0.00012 -0.00236 -0.00360 -0.00603 -0.00168 D53 -3.06821 -0.00007 0.00056 -0.00449 -0.00407 -3.07228 D54 3.04196 0.00006 0.03219 0.01047 0.04250 3.08446 D55 -0.03059 -0.00013 0.03511 0.00958 0.04445 0.01386 D56 0.34390 -0.00018 -0.02737 -0.00510 -0.03224 0.31167 D57 2.39083 -0.00032 -0.02705 -0.00279 -0.02967 2.36116 D58 -1.82089 -0.00044 -0.02697 -0.00393 -0.03073 -1.85161 D59 -2.87802 0.00004 -0.03079 -0.00411 -0.03472 -2.91274 D60 -0.83109 -0.00009 -0.03047 -0.00181 -0.03215 -0.86324 D61 1.24038 -0.00021 -0.03038 -0.00294 -0.03321 1.20717 D62 0.06327 0.00006 0.02144 0.00425 0.02611 0.08937 D63 2.76990 0.00010 0.04358 0.00690 0.05051 2.82041 D64 -2.02272 0.00018 0.02071 0.00459 0.02561 -1.99711 D65 0.68391 0.00022 0.04284 0.00723 0.05001 0.73393 D66 2.22600 0.00031 0.02055 -0.00003 0.02083 2.24683 D67 -1.35056 0.00035 0.04269 0.00262 0.04524 -1.30532 D68 0.91908 0.00006 0.03199 0.02646 0.05850 0.97757 D69 -2.19619 0.00004 0.03236 0.03145 0.06385 -2.13234 D70 -1.22378 -0.00023 0.03094 0.02842 0.05928 -1.16450 D71 1.94414 -0.00025 0.03130 0.03341 0.06464 2.00877 D72 3.02633 -0.00007 0.03173 0.02341 0.05517 3.08150 D73 -0.08894 -0.00009 0.03209 0.02840 0.06053 -0.02841 D74 -0.67366 0.00050 0.01270 -0.00707 0.00558 -0.66808 D75 1.39038 -0.00003 0.00859 -0.00976 -0.00111 1.38927 D76 -2.84316 0.00031 0.00634 -0.00576 0.00056 -2.84259 D77 2.92383 0.00026 -0.00845 -0.00993 -0.01850 2.90533 D78 -1.29532 -0.00027 -0.01256 -0.01263 -0.02519 -1.32051 D79 0.75433 0.00007 -0.01481 -0.00863 -0.02352 0.73082 D80 -3.09041 0.00003 -0.02373 0.00711 -0.01684 -3.10725 D81 0.04908 0.00012 -0.01813 0.00460 -0.01372 0.03537 D82 -0.36949 0.00011 -0.00196 0.00893 0.00699 -0.36250 D83 2.77000 0.00020 0.00365 0.00643 0.01011 2.78011 D84 0.48254 0.00010 0.01392 -0.00261 0.01095 0.49349 D85 -2.66721 -0.00030 0.01332 -0.00081 0.01216 -2.65505 D86 2.68470 0.00009 0.02272 -0.00470 0.01805 2.70275 D87 -0.46506 -0.00031 0.02212 -0.00290 0.01926 -0.44580 D88 -1.52581 0.00025 0.01964 -0.00160 0.01798 -1.50783 D89 1.60761 -0.00015 0.01904 0.00020 0.01920 1.62681 D90 -3.05115 0.00010 -0.00752 -0.00074 -0.00849 -3.05964 D91 -0.18456 0.00013 -0.01144 0.01288 0.00150 -0.18306 D92 0.08199 -0.00030 -0.00804 0.00111 -0.00727 0.07472 D93 2.94858 -0.00027 -0.01196 0.01472 0.00272 2.95130 D94 1.51328 0.00035 0.12558 0.12621 0.25176 1.76503 D95 -2.66790 0.00037 0.12338 0.12301 0.24634 -2.42156 D96 -0.57326 0.00024 0.12512 0.12584 0.25088 -0.32238 D97 -1.36346 0.00037 0.12743 0.11178 0.23929 -1.12417 D98 0.73855 0.00039 0.12523 0.10858 0.23387 0.97242 D99 2.83318 0.00027 0.12697 0.11141 0.23841 3.07160 D100 0.58376 0.00004 -0.00615 -0.01253 -0.01858 0.56518 D101 2.66246 0.00004 -0.00462 -0.00930 -0.01379 2.64867 D102 -1.57137 0.00016 -0.00749 -0.01190 -0.01934 -1.59071 D103 -2.83018 -0.00001 -0.00755 0.00362 -0.00407 -2.83426 D104 -0.75148 -0.00002 -0.00602 0.00685 0.00072 -0.75076 D105 1.29788 0.00010 -0.00889 0.00425 -0.00484 1.29304 D106 -0.29235 -0.00013 0.01313 0.00078 0.01390 -0.27845 D107 2.85123 -0.00022 0.00783 0.00316 0.01094 2.86217 D108 -2.40131 -0.00004 0.01300 -0.00124 0.01174 -2.38957 D109 0.74228 -0.00012 0.00770 0.00114 0.00877 0.75105 D110 1.89310 0.00030 0.01489 0.00107 0.01597 1.90907 D111 -1.24650 0.00021 0.00959 0.00345 0.01301 -1.23349 D112 -3.12160 0.00001 0.00274 0.00469 0.00733 -3.11427 D113 0.01091 -0.00010 0.00352 0.00540 0.00882 0.01973 D114 -0.00654 0.00005 0.00234 -0.00028 0.00206 -0.00448 D115 3.12596 -0.00006 0.00311 0.00042 0.00356 3.12952 D116 3.11333 -0.00006 -0.00370 -0.00537 -0.00917 3.10416 D117 -0.06031 -0.00013 -0.00612 -0.00724 -0.01346 -0.07377 D118 -0.00197 -0.00006 -0.00339 -0.00029 -0.00367 -0.00564 D119 3.10758 -0.00013 -0.00581 -0.00217 -0.00796 3.09962 D120 0.00925 0.00002 -0.00013 0.00108 0.00093 0.01018 D121 3.13588 -0.00004 -0.00026 -0.00019 -0.00046 3.13542 D122 -3.12331 0.00012 -0.00089 0.00038 -0.00055 -3.12386 D123 0.00332 0.00007 -0.00102 -0.00089 -0.00194 0.00138 D124 -0.00339 -0.00007 -0.00114 -0.00135 -0.00248 -0.00587 D125 3.13263 -0.00008 -0.00064 -0.00238 -0.00301 3.12963 D126 -3.13249 -0.00002 -0.00103 -0.00028 -0.00132 -3.13381 D127 0.00353 -0.00004 -0.00053 -0.00132 -0.00185 0.00168 D128 3.11438 0.00006 -0.00555 -0.00437 -0.00992 3.10445 D129 -0.04067 0.00001 -0.00567 -0.00552 -0.01117 -0.05184 D130 -0.00522 0.00005 0.00019 0.00071 0.00091 -0.00431 D131 -3.13350 0.00001 0.00378 0.00063 0.00441 -3.12909 D132 -3.14011 0.00007 -0.00041 0.00196 0.00155 -3.13856 D133 0.01480 0.00004 0.00318 0.00188 0.00505 0.01984 D134 0.03511 0.00005 0.00647 0.00756 0.01403 0.04915 D135 -3.11254 0.00003 0.00701 0.00643 0.01345 -3.09909 D136 0.00780 0.00001 0.00206 0.00008 0.00212 0.00993 D137 -3.10183 0.00010 0.00452 0.00199 0.00646 -3.09537 D138 3.13604 0.00005 -0.00155 0.00017 -0.00137 3.13467 D139 0.02641 0.00013 0.00091 0.00208 0.00296 0.02937 D140 -0.05984 -0.00005 -0.00991 -0.01091 -0.02083 -0.08067 D141 2.02257 -0.00002 -0.00992 -0.01103 -0.02096 2.00160 D142 -2.13995 -0.00010 -0.01004 -0.01080 -0.02084 -2.16079 D143 0.06194 0.00002 0.00961 0.01013 0.01973 0.08167 D144 -2.01861 -0.00003 0.00982 0.00992 0.01974 -1.99887 D145 2.14147 0.00005 0.00983 0.00992 0.01974 2.16122 Item Value Threshold Converged? Maximum Force 0.002015 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.562524 0.001800 NO RMS Displacement 0.076511 0.001200 NO Predicted change in Energy=-2.618156D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024307 1.571956 0.514602 2 6 0 0.002970 0.726313 1.746295 3 6 0 1.083389 0.272081 2.582135 4 6 0 2.477162 0.447028 2.573523 5 6 0 3.238453 -0.150232 3.571097 6 6 0 2.635128 -0.923189 4.583125 7 6 0 1.257850 -1.116432 4.619279 8 6 0 0.494641 -0.513331 3.616199 9 7 0 -0.870281 -0.530152 3.396994 10 6 0 -1.152892 0.216481 2.270875 11 6 0 -2.540515 0.487695 1.784678 12 7 0 -2.486243 1.038473 0.397933 13 6 0 -1.216915 1.151861 -0.364608 14 1 0 -0.969572 0.159924 -0.778050 15 6 0 -1.321906 2.107430 -1.567139 16 8 0 -0.314922 2.656734 -1.997991 17 7 0 -2.564795 2.284785 -2.102425 18 6 0 -2.725095 3.092418 -3.303274 19 1 0 -2.836157 2.460748 -4.196423 20 1 0 -3.617006 3.721759 -3.207295 21 1 0 -1.836732 3.712233 -3.417361 22 6 0 -3.687392 1.447889 -1.719951 23 6 0 -3.671874 0.949640 -0.281779 24 8 0 -4.701781 0.497871 0.203130 25 1 0 -4.614528 2.019069 -1.834580 26 1 0 -3.778942 0.570543 -2.381898 27 1 0 -3.116082 -0.445683 1.734943 28 6 0 -3.286693 1.426671 2.738662 29 6 0 -2.737144 2.688051 3.057195 30 6 0 -3.436228 3.474705 3.945381 31 6 0 -4.632576 3.055371 4.526189 32 6 0 -5.186187 1.826216 4.235272 33 6 0 -4.487871 1.016598 3.318979 34 1 0 -4.913789 0.060568 3.031302 35 1 0 -6.122740 1.507020 4.679575 36 8 0 -5.100758 4.026143 5.377533 37 6 0 -4.184355 5.122997 5.269302 38 8 0 -3.108174 4.725334 4.413479 39 1 0 -4.700926 5.987725 4.832221 40 1 0 -3.789799 5.366701 6.262184 41 1 0 -1.799623 3.024722 2.628015 42 1 0 -1.555846 -0.971749 3.991400 43 1 0 0.794758 -1.713491 5.400899 44 1 0 3.255845 -1.376863 5.351167 45 1 0 4.317240 -0.019179 3.573999 46 1 0 2.953394 1.042124 1.798261 47 1 0 -0.102622 2.643377 0.747917 48 1 0 0.882159 1.458878 -0.085730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494296 0.000000 3 C 2.681671 1.439535 0.000000 4 C 3.429572 2.623725 1.404736 0.000000 5 C 4.791002 3.816620 2.408463 1.389762 0.000000 6 C 5.463627 4.206747 2.800094 2.437406 1.409136 7 C 5.071462 3.636547 2.471510 2.848903 2.440290 8 C 3.773279 2.296737 1.425758 2.437181 2.768100 9 N 3.666430 2.250795 2.263714 3.583065 4.129933 10 C 2.489078 1.367893 2.258524 3.649937 4.594450 11 C 3.019937 2.554942 3.716868 5.079470 6.082328 12 N 2.521774 2.848106 4.254453 5.451458 6.652379 13 C 1.540066 2.474898 3.840404 4.772379 6.085682 14 H 2.135020 2.763866 3.939299 4.816165 6.059601 15 C 2.510806 3.826438 5.135215 5.859602 7.231556 16 O 2.752149 4.224601 5.349710 5.794590 7.177763 17 N 3.716320 4.882099 6.269396 7.117806 8.473243 18 C 4.917544 6.207974 7.556249 8.282409 9.661039 19 H 5.557896 6.810639 8.130311 8.838472 10.200612 20 H 5.601933 6.827516 8.216538 9.015575 10.389237 21 H 4.829700 6.242080 7.507044 8.072294 9.461220 22 C 4.292647 5.114128 6.530760 7.578745 8.860955 23 C 3.785003 4.203265 5.592282 6.798236 7.987928 24 O 4.809307 4.956634 6.259300 7.560328 8.649309 25 H 5.175779 5.984577 7.417924 8.496749 9.777347 26 H 4.846630 5.600812 6.955068 7.981872 9.230466 27 H 3.888338 3.331995 4.343787 5.725778 6.621093 28 C 3.951039 3.506733 4.522743 5.848846 6.764400 29 C 3.882001 3.615950 4.545224 5.696061 6.635338 30 C 5.199222 4.921150 5.704575 6.783583 7.604711 31 C 6.287248 5.885627 6.648181 7.820788 8.552262 32 C 6.368127 5.859364 6.667517 7.961815 8.678827 33 C 5.300600 4.767101 5.668879 7.027930 7.818001 34 H 5.703078 5.125327 6.017694 7.415192 8.172813 35 H 7.385263 6.836517 7.606092 8.917251 9.571163 36 O 7.445904 7.079746 7.755702 8.837274 9.499883 37 C 7.247280 7.019694 7.648620 8.573665 9.262232 38 O 5.886873 5.725841 6.383924 7.272229 8.047387 39 H 7.746716 7.702729 8.437403 9.344838 10.114282 40 H 7.849440 7.504102 7.952727 8.779761 9.331389 41 H 3.119101 3.051140 3.986339 4.993833 6.029258 42 H 4.572108 3.217736 3.240171 4.504271 4.882300 43 H 5.944824 4.464942 3.459948 3.936037 3.429811 44 H 6.545784 5.291469 3.886659 3.412951 2.161845 45 H 5.544425 4.744384 3.395057 2.145737 1.086721 46 H 3.285605 2.967733 2.168949 1.087183 2.155440 47 H 1.099324 2.164034 3.223976 3.848645 5.190123 48 H 1.093099 2.160079 2.926856 3.261825 4.638291 6 7 8 9 10 6 C 0.000000 7 C 1.391238 0.000000 8 C 2.384242 1.397279 0.000000 9 N 3.721461 2.523221 1.382514 0.000000 10 C 4.581970 3.619853 2.248753 1.380389 0.000000 11 C 6.050552 5.003575 3.683571 2.534809 1.495139 12 N 6.898724 6.040001 4.653064 3.750505 2.441599 13 C 6.604856 6.009055 4.642102 4.135090 2.797285 14 H 6.550511 5.976760 4.680451 4.232854 3.054955 15 C 7.916346 7.437756 6.085658 5.639453 4.281893 16 O 8.051691 7.778088 6.497987 6.290510 4.988010 17 N 9.056869 8.447615 7.063446 6.406157 5.039553 18 C 10.346612 9.815555 8.440808 7.839448 6.466372 19 H 10.884229 10.357303 8.998690 8.394649 7.049543 20 H 11.016141 10.412856 9.022289 8.321050 6.954795 21 H 10.270952 9.873197 8.530045 8.085004 6.711478 22 C 9.237156 8.439017 7.057641 6.167000 4.885361 23 C 8.182485 7.251980 5.890193 4.855109 3.660442 24 O 8.662216 7.591149 6.298759 5.092935 4.116960 25 H 10.119354 9.271919 7.888450 6.920063 5.664539 26 H 9.585566 8.788154 7.444157 6.562578 5.354418 27 H 6.435571 5.282100 4.071980 2.795205 2.140047 28 C 6.632636 5.536874 4.339605 3.178303 2.497297 29 C 6.650625 5.733600 4.583205 3.735970 3.039212 30 C 7.523932 6.600534 5.609325 4.787870 4.316667 31 C 8.285632 7.218706 6.312850 5.318451 5.025329 32 C 8.297783 7.094523 6.174832 4.988209 4.766296 33 C 7.489857 6.265294 5.220580 3.935160 3.586195 34 H 7.769303 6.480442 5.470154 4.102760 3.840170 35 H 9.089306 7.833215 7.000166 5.777839 5.671571 36 O 9.217967 8.212973 7.417386 6.525282 6.304799 37 C 9.139615 8.304854 7.509591 6.815184 6.500326 38 O 8.057302 7.295941 6.407772 5.801857 5.361309 39 H 10.081690 9.274772 8.410491 7.695222 7.242672 40 H 9.146673 8.379075 7.741604 7.176752 7.029124 41 H 6.251038 5.519278 4.331048 3.753949 2.903795 42 H 4.232819 2.886529 2.134343 1.009122 2.129430 43 H 2.163399 1.087136 2.171545 2.861517 4.161152 44 H 1.086737 2.143704 3.373432 4.643342 5.609270 45 H 2.159877 3.414152 3.854637 5.215629 5.628144 46 H 3.423334 3.936036 3.430715 4.432661 4.215048 47 H 5.909694 5.565473 4.306805 4.204545 3.051605 48 H 5.526785 5.376847 4.212370 4.376831 3.352398 11 12 13 14 15 11 C 0.000000 12 N 1.493106 0.000000 13 C 2.610070 1.485099 0.000000 14 H 3.023718 2.110704 1.102747 0.000000 15 C 3.917044 2.521876 1.539551 2.130629 0.000000 16 O 4.895567 3.615779 2.397118 2.854975 1.225310 17 N 4.282487 2.794862 2.473925 2.968793 1.364828 18 C 5.718908 4.239655 3.830944 4.249486 2.439939 19 H 6.305070 4.822179 4.360956 4.523627 3.054655 20 H 6.044651 4.634255 4.521690 5.059328 3.250177 21 H 6.160695 4.703969 4.032242 4.509637 2.502750 22 C 3.810476 2.468970 2.833346 3.151599 2.460461 23 C 2.400753 1.369533 2.464666 2.858736 2.918044 24 O 2.678146 2.288843 3.590866 3.873797 4.141025 25 H 4.443609 3.236553 3.802189 4.225917 3.304646 26 H 4.347519 3.101207 3.312306 3.260904 3.010461 27 H 1.097700 2.094520 3.250708 3.359970 4.543260 28 C 1.532495 2.504083 3.740292 4.397835 4.781605 29 C 2.549417 3.139384 4.047186 4.921873 4.870779 30 C 3.793833 4.407050 5.375590 6.275585 6.060337 31 C 4.299484 5.071205 6.261788 7.066552 6.999127 32 C 3.846639 4.757669 6.113001 6.759421 6.977086 33 C 2.534958 3.541116 4.928110 5.467903 5.923462 34 H 2.714579 3.712669 5.137120 5.484330 6.183602 35 H 4.717180 5.637030 7.045357 7.625974 7.901262 36 O 5.655446 6.368538 7.504527 8.360954 8.135703 37 C 6.027507 6.580058 7.504437 8.457978 8.001511 38 O 5.019005 5.486744 6.259128 7.236612 6.768454 39 H 6.648701 7.004486 7.907651 8.908501 8.211350 40 H 6.738951 7.404205 8.264320 9.199407 8.832420 41 H 2.774282 3.064294 3.578121 4.527397 4.320759 42 H 2.822972 4.221331 4.857921 4.936806 6.358729 43 H 5.389464 6.585434 6.745231 6.693427 8.223945 44 H 7.056501 7.958640 7.685708 7.601524 8.997726 45 H 7.105448 7.582440 6.892809 6.850021 7.921726 46 H 5.521830 5.616991 4.699097 4.775491 5.544275 47 H 3.415430 2.894799 2.168867 3.041006 2.670839 48 H 4.019493 3.428820 2.139660 2.365481 2.733697 16 17 18 19 20 16 O 0.000000 17 N 2.282801 0.000000 18 C 2.775341 1.456024 0.000000 19 H 3.350842 2.118827 1.099571 0.000000 20 H 3.674296 2.095896 1.095805 1.782764 0.000000 21 H 2.333366 2.072858 1.089208 1.781012 1.792649 22 C 3.593351 1.451519 2.477379 2.807739 2.718020 23 C 4.138681 2.514555 3.823261 4.278587 4.030670 24 O 5.361917 3.615986 4.788928 5.166189 4.816761 25 H 4.349705 2.084167 2.622804 2.989312 2.403862 26 H 4.061897 2.119170 2.884334 2.784639 3.261543 27 H 5.604131 4.741811 6.168847 6.611112 6.484151 28 C 5.725413 4.969267 6.292463 7.026215 6.382079 29 C 5.605626 5.178224 6.373321 7.257854 6.409879 30 C 6.762788 6.225052 7.293481 8.226613 7.159225 31 C 7.833643 6.986275 8.058558 8.925506 7.828297 32 C 7.954405 6.873747 8.030562 8.776033 7.838828 33 C 6.955121 5.890512 7.160352 7.829111 7.118184 34 H 7.292698 6.067954 7.355906 7.894138 7.348881 35 H 8.924264 7.698014 8.819488 9.512863 8.566592 36 O 8.898194 8.087843 9.048317 9.961903 8.717422 37 C 8.594679 8.063546 8.929824 9.924976 8.610345 38 O 7.293031 6.979151 7.896926 8.906893 7.703393 39 H 8.774071 8.146418 8.858498 9.870832 8.422784 40 H 9.362114 8.998084 9.889587 10.896625 9.612841 41 H 4.872338 4.848716 6.003438 6.925707 6.151388 42 H 7.111862 6.982671 8.431896 8.970043 8.837342 43 H 8.664516 9.141809 10.547453 11.077744 11.095342 44 H 9.112102 10.141181 11.430025 11.958103 12.102863 45 H 7.724280 9.213709 10.323439 10.848990 11.087507 46 H 5.263115 6.870950 7.904087 8.453853 8.683673 47 H 2.754135 3.783561 4.846767 5.652616 5.399769 48 H 2.554330 4.078072 5.102286 5.632709 5.925140 21 22 23 24 25 21 H 0.000000 22 C 3.381331 0.000000 23 C 4.564158 1.522114 0.000000 24 O 5.625707 2.372711 1.224720 0.000000 25 H 3.617754 1.094973 2.107953 2.544390 0.000000 26 H 3.835958 1.102855 2.136745 2.745776 1.759542 27 H 6.743237 3.980993 2.514558 2.398163 4.589318 28 C 6.724789 4.476632 3.082042 3.048616 4.798814 29 C 6.616612 5.026142 3.878729 4.099070 5.282194 30 C 7.538221 6.022214 4.929541 4.946475 6.075790 31 C 8.446786 6.518561 5.336067 5.023389 6.444659 32 C 8.563802 6.152577 4.844098 4.272859 6.099762 33 C 7.724846 5.120312 3.692667 3.165967 5.251681 34 H 8.024225 5.099325 3.648192 2.869623 5.253769 35 H 9.423014 6.847507 5.561695 4.803756 6.706051 36 O 9.386296 7.682401 6.598060 6.275534 7.501956 37 C 9.108221 7.912209 6.963767 6.879362 7.764313 38 O 7.997811 6.978260 6.051370 6.175602 6.973608 39 H 9.024248 8.035441 7.252189 7.181015 7.759119 40 H 10.012258 8.892809 7.896061 7.826196 8.800250 41 H 6.084456 4.995486 4.034624 4.548357 5.371198 42 H 8.769739 6.558786 5.140950 5.138840 7.227902 43 H 10.682927 8.988354 7.702980 7.881552 9.774688 44 H 11.345498 10.304779 9.226917 9.661300 11.185262 45 H 10.033639 9.708364 8.923652 9.642242 10.638780 46 H 7.568190 7.526121 6.944731 7.838517 8.451354 47 H 4.636716 4.513330 4.082718 5.104141 5.236062 48 H 4.854868 4.852999 4.586609 5.673390 5.795331 26 27 28 29 30 26 H 0.000000 27 H 4.291909 0.000000 28 C 5.214920 2.131260 0.000000 29 C 5.928989 3.422314 1.412285 0.000000 30 C 6.970371 4.511981 2.381802 1.377105 0.000000 31 C 7.390854 4.727387 2.767547 2.426011 1.394427 32 C 6.880698 3.962134 2.451032 2.851042 2.421552 33 C 5.762078 2.555238 1.395620 2.434611 2.746020 34 H 5.554340 2.273452 2.144601 3.412055 3.830804 35 H 7.498986 4.639386 3.437552 3.935634 3.410011 36 O 8.596345 6.099560 4.124528 3.572273 2.264024 37 C 8.912354 6.681549 4.568672 3.593995 2.242616 38 O 7.993082 5.823576 3.703790 2.475418 1.375066 39 H 9.068595 7.313932 5.214044 4.230249 2.949782 40 H 9.885514 7.398217 5.309629 4.307575 3.012015 41 H 5.919452 3.817637 2.185723 1.084660 2.148584 42 H 6.923854 2.793328 3.212103 3.957568 4.827930 43 H 9.311685 5.508288 5.797100 6.110716 6.851069 44 H 10.633951 7.385501 7.582202 7.596166 8.384377 45 H 10.068199 7.669309 7.785118 7.573672 8.512427 46 H 7.938543 6.249490 6.322256 6.056089 7.166229 47 H 5.254304 4.426902 3.947372 3.503636 4.693380 48 H 5.271374 4.788334 5.035629 4.948555 6.241945 31 32 33 34 35 31 C 0.000000 32 C 1.379108 0.000000 33 C 2.373792 1.408091 0.000000 34 H 3.358960 2.154358 1.085429 0.000000 35 H 2.154416 1.084630 2.182781 2.504115 0.000000 36 O 1.373456 2.480270 3.697382 4.611457 2.806702 37 C 2.242364 3.597451 4.556138 5.582912 4.144926 38 O 2.263909 3.571384 4.105632 5.189480 4.417688 39 H 2.949072 4.232019 5.200711 6.198371 4.703358 40 H 3.011013 4.311996 5.298410 6.313240 4.779582 41 H 3.410224 3.935544 3.425882 4.318202 5.020125 42 H 5.096073 4.589930 3.605891 3.641874 5.241604 43 H 7.277576 7.046979 6.300313 6.430379 7.664449 44 H 9.085839 9.097958 8.356051 8.613414 9.834921 45 H 9.510979 9.703499 8.869490 9.247311 10.608712 46 H 8.309133 8.532679 7.595108 8.023491 9.533851 47 H 5.913168 6.218685 5.337338 5.918790 7.279497 48 H 7.364162 7.458608 6.373765 6.727865 8.472253 36 37 38 39 40 36 O 0.000000 37 C 1.433387 0.000000 38 O 2.321349 1.431340 0.000000 39 H 2.074858 1.098016 2.075051 0.000000 40 H 2.073238 1.095847 2.072118 1.805718 0.000000 41 H 4.411370 4.131114 2.791464 4.696325 4.759501 42 H 6.282253 6.759292 5.919851 7.683280 7.093868 43 H 8.228065 8.458514 7.593836 9.478115 8.478743 44 H 9.951180 9.879851 8.866612 10.854338 9.795238 45 H 10.407500 10.079343 8.851661 10.908407 10.097431 46 H 9.305102 8.924635 7.559630 9.604816 9.170562 47 H 6.951744 6.576624 5.177280 7.000757 7.170697 48 H 8.499023 8.232357 6.843637 8.710197 8.797401 41 42 43 44 45 41 H 0.000000 42 H 4.229661 0.000000 43 H 6.072097 2.839402 0.000000 44 H 7.235141 5.016518 2.484500 0.000000 45 H 6.897553 5.964457 4.314642 2.475518 0.000000 46 H 5.216355 5.403591 5.023159 4.308842 2.477839 47 H 2.561250 5.069633 6.437223 6.973632 5.883122 48 H 4.124104 5.336179 6.338349 6.575383 5.232404 46 47 48 46 H 0.000000 47 H 3.606448 0.000000 48 H 2.830745 1.751513 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.249712 1.698170 0.918872 2 6 0 1.932593 0.601127 0.168478 3 6 0 3.253908 0.038877 0.269793 4 6 0 4.369765 0.284328 1.087045 5 6 0 5.518020 -0.477865 0.908126 6 6 0 5.577111 -1.485729 -0.074922 7 6 0 4.489900 -1.752846 -0.900854 8 6 0 3.336097 -0.986324 -0.717624 9 7 0 2.122288 -1.022798 -1.378442 10 6 0 1.288614 -0.064297 -0.838315 11 6 0 -0.135973 0.121589 -1.252369 12 7 0 -0.646601 1.419733 -0.719974 13 6 0 0.225812 2.385020 -0.003988 14 1 0 0.805719 2.951013 -0.751925 15 6 0 -0.568232 3.426291 0.805622 16 8 0 -0.049983 3.968093 1.774773 17 7 0 -1.835798 3.697888 0.378695 18 6 0 -2.608782 4.744725 1.031869 19 1 0 -2.608143 5.670047 0.437869 20 1 0 -3.645058 4.412038 1.159304 21 1 0 -2.155805 4.947230 2.001496 22 6 0 -2.331357 3.215802 -0.897597 23 6 0 -1.773709 1.874194 -1.351412 24 8 0 -2.344844 1.263919 -2.246570 25 1 0 -3.417136 3.088941 -0.834691 26 1 0 -2.150049 3.948102 -1.702055 27 1 0 -0.211148 0.173694 -2.346252 28 6 0 -1.002192 -1.057774 -0.797057 29 6 0 -1.041939 -1.415598 0.568567 30 6 0 -1.811777 -2.504110 0.913400 31 6 0 -2.520026 -3.242543 -0.033980 32 6 0 -2.492600 -2.916212 -1.373643 33 6 0 -1.718974 -1.797712 -1.738583 34 1 0 -1.707045 -1.483119 -2.777355 35 1 0 -3.053505 -3.485232 -2.107145 36 8 0 -3.184317 -4.274118 0.583231 37 6 0 -2.926027 -4.128353 1.985599 38 8 0 -2.004319 -3.047540 2.161766 39 1 0 -3.864704 -3.899295 2.507190 40 1 0 -2.482110 -5.052858 2.371746 41 1 0 -0.484958 -0.863213 1.317654 42 1 0 1.866485 -1.677448 -2.102546 43 1 0 4.538046 -2.530709 -1.658795 44 1 0 6.488064 -2.066879 -0.190792 45 1 0 6.385800 -0.296706 1.536698 46 1 0 4.335212 1.058648 1.849410 47 1 0 0.739093 1.329803 1.820031 48 1 0 1.950057 2.464798 1.260433 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1657157 0.1529418 0.0967423 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2730.6869560984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/385260/Gau-25353.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999744 0.005618 0.001421 -0.021857 Ang= 2.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -1314.94029561 A.U. after 13 cycles NFock= 13 Conv=0.42D-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 -0.000904916 0.000800587 0.000578364 2 6 0.000144492 -0.001197944 -0.000559383 3 6 -0.000356948 0.000080485 0.000989614 4 6 0.000120570 -0.000154096 -0.000354781 5 6 0.000197691 0.000101726 -0.000135082 6 6 -0.000074915 -0.000145547 0.000186488 7 6 0.000158079 -0.000131963 0.000115341 8 6 0.000698534 0.000581028 -0.000516953 9 7 -0.000825539 -0.001904136 0.001142220 10 6 0.000749745 0.001637062 -0.001083582 11 6 0.000107293 0.000166612 -0.000015776 12 7 -0.000514854 0.000825694 -0.000244901 13 6 0.000313223 -0.001245872 0.000116976 14 1 -0.000146136 -0.000356355 -0.000006141 15 6 -0.001367713 0.000837131 0.001268393 16 8 0.000094119 0.000365102 -0.000942779 17 7 0.000499388 -0.001243362 0.000152023 18 6 0.000479040 -0.000077940 -0.000331702 19 1 -0.000058410 0.000174998 0.000390595 20 1 0.000448517 0.000250034 -0.000064544 21 1 -0.000022260 0.000361123 -0.000194201 22 6 0.000161379 -0.000179685 -0.000425408 23 6 0.001044154 0.000432984 -0.000173642 24 8 -0.000717556 -0.000251291 0.000211728 25 1 0.000218891 -0.000233271 0.000248276 26 1 -0.000038021 -0.000017482 0.000038838 27 1 0.000085364 0.000094129 0.000054910 28 6 -0.000680486 -0.000397292 0.000363497 29 6 0.000489481 0.000150692 -0.000238840 30 6 -0.000382273 -0.000039593 0.000013089 31 6 0.000209352 0.000148367 -0.000112197 32 6 0.000047026 -0.000170677 -0.000392329 33 6 -0.000195533 0.000037745 0.000167253 34 1 0.000101998 0.000053517 -0.000086283 35 1 0.000114503 -0.000010043 0.000059667 36 8 0.000037155 0.000065045 0.000217780 37 6 -0.000162967 0.000030416 0.000092317 38 8 0.000144595 0.000040168 0.000029117 39 1 0.000101878 -0.000105855 0.000058423 40 1 -0.000108073 0.000022453 -0.000157846 41 1 -0.000059587 -0.000144019 0.000151132 42 1 0.000231400 0.000666381 -0.000131803 43 1 -0.000013236 0.000081403 -0.000085789 44 1 -0.000032104 0.000065989 -0.000126737 45 1 -0.000112887 -0.000065412 0.000026668 46 1 -0.000060796 0.000004351 0.000117174 47 1 0.000229423 -0.000299664 -0.000253331 48 1 -0.000392078 0.000296280 -0.000155854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001904136 RMS 0.000473087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001612487 RMS 0.000251362 Search for a local minimum. Step number 19 out of a maximum of 288 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 18 19 DE= -2.55D-04 DEPred=-2.62D-04 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 6.49D-01 DXNew= 5.0454D+00 1.9484D+00 Trust test= 9.72D-01 RLast= 6.49D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00092 0.00214 0.00522 0.00589 0.00801 Eigenvalues --- 0.00909 0.01205 0.01362 0.01453 0.01565 Eigenvalues --- 0.01845 0.01896 0.02247 0.02539 0.02663 Eigenvalues --- 0.02698 0.02758 0.02805 0.02810 0.02814 Eigenvalues --- 0.02817 0.02820 0.02826 0.02855 0.02864 Eigenvalues --- 0.02865 0.02867 0.02870 0.02900 0.02955 Eigenvalues --- 0.03058 0.03118 0.03567 0.03870 0.04140 Eigenvalues --- 0.04892 0.05691 0.05714 0.06175 0.06235 Eigenvalues --- 0.06616 0.06707 0.06941 0.07445 0.07535 Eigenvalues --- 0.07808 0.09127 0.09951 0.10101 0.10414 Eigenvalues --- 0.11802 0.11914 0.12070 0.15600 0.15804 Eigenvalues --- 0.15951 0.15986 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16018 0.16034 0.16245 0.16640 Eigenvalues --- 0.19650 0.19866 0.20600 0.21244 0.22014 Eigenvalues --- 0.22439 0.22556 0.22646 0.23235 0.23598 Eigenvalues --- 0.23787 0.23843 0.24343 0.24513 0.24648 Eigenvalues --- 0.24811 0.24969 0.25262 0.25576 0.26738 Eigenvalues --- 0.28215 0.28758 0.29532 0.30498 0.30607 Eigenvalues --- 0.31584 0.31693 0.31738 0.31822 0.31870 Eigenvalues --- 0.32042 0.32144 0.32168 0.32216 0.32250 Eigenvalues --- 0.32487 0.32783 0.33155 0.33251 0.33282 Eigenvalues --- 0.33337 0.33372 0.33410 0.33533 0.33572 Eigenvalues --- 0.36254 0.37020 0.37791 0.38087 0.39625 Eigenvalues --- 0.41750 0.44476 0.45585 0.47417 0.48739 Eigenvalues --- 0.50000 0.50280 0.51012 0.51172 0.52595 Eigenvalues --- 0.52992 0.54305 0.55743 0.55910 0.55990 Eigenvalues --- 0.56854 0.56948 0.57229 0.58977 0.62689 Eigenvalues --- 0.73811 0.99567 1.00212 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.95826495D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02167 -0.43117 0.17092 0.03009 0.20849 Iteration 1 RMS(Cart)= 0.03096553 RMS(Int)= 0.00075320 Iteration 2 RMS(Cart)= 0.00082788 RMS(Int)= 0.00007972 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00007972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82381 -0.00017 0.00117 -0.00070 0.00047 2.82428 R2 2.91030 -0.00065 -0.00113 -0.00055 -0.00165 2.90865 R3 2.07742 -0.00036 -0.00058 -0.00028 -0.00086 2.07656 R4 2.06566 -0.00027 -0.00109 0.00012 -0.00097 2.06469 R5 2.72033 0.00006 -0.00004 -0.00016 -0.00009 2.72024 R6 2.58494 -0.00058 -0.00160 0.00015 -0.00146 2.58348 R7 2.65457 0.00007 0.00013 0.00006 0.00020 2.65476 R8 2.69429 -0.00047 -0.00080 -0.00015 -0.00095 2.69334 R9 2.62627 -0.00005 -0.00016 -0.00015 -0.00030 2.62597 R10 2.05448 -0.00010 -0.00016 0.00003 -0.00013 2.05435 R11 2.66288 0.00008 0.00033 -0.00004 0.00030 2.66318 R12 2.05361 -0.00012 -0.00017 0.00000 -0.00017 2.05344 R13 2.62906 -0.00004 -0.00013 -0.00010 -0.00023 2.62883 R14 2.05364 -0.00014 -0.00023 0.00001 -0.00022 2.05341 R15 2.64047 0.00013 0.00018 -0.00014 0.00003 2.64051 R16 2.05439 -0.00011 -0.00013 0.00000 -0.00014 2.05425 R17 2.61257 0.00061 0.00130 0.00035 0.00155 2.61412 R18 2.60856 0.00126 0.00236 -0.00004 0.00225 2.61080 R19 1.90696 -0.00053 -0.00047 0.00012 -0.00035 1.90662 R20 2.82540 0.00045 0.00126 0.00042 0.00161 2.82702 R21 2.82156 0.00026 0.00234 -0.00122 0.00113 2.82269 R22 2.07435 -0.00013 -0.00046 0.00019 -0.00027 2.07408 R23 2.89600 0.00007 0.00175 -0.00116 0.00059 2.89659 R24 2.80643 -0.00026 -0.00020 0.00015 0.00003 2.80646 R25 2.58804 -0.00021 -0.00143 0.00035 -0.00107 2.58697 R26 2.08389 0.00029 0.00038 0.00014 0.00052 2.08441 R27 2.90933 -0.00008 -0.00026 0.00019 -0.00007 2.90926 R28 2.31550 0.00057 0.00103 -0.00003 0.00099 2.31649 R29 2.57915 -0.00161 -0.00228 -0.00176 -0.00405 2.57511 R30 2.75149 0.00046 0.00096 0.00044 0.00140 2.75289 R31 2.74297 -0.00005 -0.00007 0.00029 0.00022 2.74319 R32 2.07789 -0.00041 -0.00106 -0.00094 -0.00201 2.07588 R33 2.07077 -0.00022 -0.00113 0.00023 -0.00090 2.06987 R34 2.05830 0.00020 0.00090 0.00102 0.00192 2.06022 R35 2.87638 0.00015 0.00169 0.00051 0.00220 2.87858 R36 2.06920 -0.00033 -0.00107 -0.00024 -0.00132 2.06788 R37 2.08409 -0.00001 0.00046 -0.00003 0.00042 2.08452 R38 2.31439 0.00078 0.00082 -0.00004 0.00078 2.31516 R39 2.66883 0.00014 0.00074 -0.00052 0.00021 2.66905 R40 2.63734 -0.00018 0.00024 -0.00010 0.00014 2.63748 R41 2.60235 0.00018 0.00019 0.00029 0.00048 2.60284 R42 2.04971 -0.00016 -0.00043 0.00001 -0.00042 2.04929 R43 2.63509 -0.00013 -0.00046 -0.00028 -0.00074 2.63434 R44 2.59850 0.00008 0.00030 -0.00012 0.00017 2.59867 R45 2.60614 0.00013 0.00053 -0.00001 0.00053 2.60666 R46 2.59545 0.00012 0.00006 0.00013 0.00018 2.59564 R47 2.66091 -0.00032 -0.00050 -0.00048 -0.00098 2.65992 R48 2.04965 -0.00007 -0.00009 0.00005 -0.00004 2.04961 R49 2.05116 -0.00006 -0.00043 0.00025 -0.00018 2.05099 R50 2.70871 -0.00009 -0.00012 -0.00017 -0.00028 2.70842 R51 2.70484 0.00010 0.00013 0.00031 0.00045 2.70529 R52 2.07495 -0.00016 -0.00041 0.00003 -0.00038 2.07457 R53 2.07085 -0.00018 0.00002 -0.00014 -0.00012 2.07073 A1 1.90745 0.00000 -0.00045 -0.00049 -0.00077 1.90669 A2 1.95834 0.00027 0.00124 -0.00025 0.00098 1.95932 A3 1.95952 0.00005 0.00185 0.00085 0.00262 1.96214 A4 1.90906 0.00013 -0.00177 0.00075 -0.00107 1.90799 A5 1.87593 -0.00034 -0.00107 0.00007 -0.00107 1.87486 A6 1.85090 -0.00013 0.00003 -0.00090 -0.00084 1.85006 A7 2.30617 0.00002 0.00287 0.00056 0.00332 2.30948 A8 2.10784 -0.00023 -0.00292 -0.00057 -0.00340 2.10445 A9 1.86912 0.00022 0.00007 0.00005 0.00013 1.86925 A10 2.34874 -0.00035 -0.00068 0.00002 -0.00068 2.34807 A11 1.85982 0.00023 0.00028 0.00004 0.00037 1.86019 A12 2.07461 0.00013 0.00041 -0.00005 0.00032 2.07493 A13 2.07783 -0.00001 -0.00021 0.00000 -0.00021 2.07762 A14 2.10269 0.00000 -0.00016 -0.00002 -0.00018 2.10251 A15 2.10266 0.00001 0.00037 0.00002 0.00038 2.10305 A16 2.11381 -0.00008 -0.00004 0.00004 0.00001 2.11382 A17 2.08734 0.00009 0.00032 0.00002 0.00033 2.08767 A18 2.08204 -0.00001 -0.00028 -0.00006 -0.00035 2.08169 A19 2.11614 -0.00002 -0.00008 -0.00008 -0.00016 2.11598 A20 2.08520 -0.00005 -0.00039 -0.00006 -0.00045 2.08475 A21 2.08184 0.00007 0.00047 0.00013 0.00061 2.08245 A22 2.05118 0.00003 0.00008 0.00006 0.00012 2.05130 A23 2.11375 0.00004 0.00038 0.00009 0.00049 2.11424 A24 2.11825 -0.00007 -0.00046 -0.00016 -0.00060 2.11765 A25 2.13280 -0.00005 -0.00017 0.00003 -0.00008 2.13271 A26 1.87485 0.00006 0.00062 0.00003 0.00051 1.87536 A27 2.27553 -0.00001 -0.00047 -0.00007 -0.00044 2.27509 A28 1.90170 -0.00043 -0.00186 -0.00012 -0.00172 1.89998 A29 2.19279 0.00033 0.00013 -0.00008 0.00069 2.19347 A30 2.18724 0.00009 -0.00134 -0.00020 -0.00091 2.18633 A31 1.91926 -0.00007 0.00083 0.00000 0.00071 1.91996 A32 2.20423 0.00025 0.00055 0.00065 0.00133 2.20556 A33 2.15725 -0.00017 -0.00098 -0.00025 -0.00120 2.15605 A34 1.91261 -0.00022 -0.00012 0.00004 0.00007 1.91268 A35 1.92530 -0.00002 -0.00189 -0.00055 -0.00243 1.92287 A36 1.93971 0.00020 0.00361 0.00021 0.00373 1.94345 A37 1.86569 -0.00004 -0.00237 -0.00035 -0.00276 1.86293 A38 1.94963 0.00032 0.00065 0.00159 0.00222 1.95185 A39 1.86909 -0.00025 -0.00024 -0.00100 -0.00121 1.86788 A40 2.13663 -0.00032 -0.00106 0.00007 -0.00079 2.13584 A41 1.98839 0.00060 0.00333 -0.00136 0.00182 1.99021 A42 2.08295 -0.00033 -0.00322 0.00101 -0.00215 2.08080 A43 1.97096 0.00025 -0.00006 -0.00057 -0.00048 1.97049 A44 1.86055 0.00006 0.00047 0.00142 0.00186 1.86241 A45 1.90649 -0.00043 0.00044 -0.00081 -0.00049 1.90600 A46 1.89182 0.00006 -0.00024 0.00038 0.00010 1.89192 A47 1.97160 -0.00006 -0.00208 -0.00262 -0.00466 1.96695 A48 1.85538 0.00014 0.00170 0.00267 0.00436 1.85974 A49 2.09077 0.00075 0.00404 0.00216 0.00612 2.09689 A50 2.03656 0.00029 -0.00070 -0.00038 -0.00092 2.03564 A51 2.15584 -0.00105 -0.00341 -0.00180 -0.00529 2.15054 A52 2.08955 -0.00111 -0.00620 0.00130 -0.00513 2.08443 A53 2.12472 -0.00003 -0.00231 0.00152 -0.00077 2.12395 A54 2.03979 0.00115 0.00692 0.00602 0.01284 2.05263 A55 1.94162 -0.00017 0.00096 -0.00469 -0.00372 1.93790 A56 1.91340 0.00025 -0.00201 0.00416 0.00213 1.91553 A57 1.88834 0.00040 0.00383 0.00164 0.00548 1.89382 A58 1.89532 0.00001 0.00195 -0.00087 0.00108 1.89641 A59 1.90097 -0.00003 -0.00251 0.00180 -0.00069 1.90028 A60 1.92432 -0.00047 -0.00229 -0.00209 -0.00440 1.91992 A61 2.01508 -0.00011 -0.00230 -0.00023 -0.00245 2.01263 A62 1.90340 0.00014 0.00095 0.00136 0.00232 1.90572 A63 1.94412 0.00011 0.00314 -0.00234 0.00079 1.94491 A64 1.85282 -0.00015 -0.00150 0.00180 0.00021 1.85303 A65 1.88342 0.00000 -0.00082 -0.00091 -0.00169 1.88172 A66 1.85652 0.00001 0.00047 0.00057 0.00106 1.85758 A67 2.04489 0.00001 -0.00040 -0.00043 -0.00066 2.04423 A68 2.15968 0.00013 0.00124 -0.00097 0.00018 2.15986 A69 2.07862 -0.00014 -0.00084 0.00140 0.00047 2.07909 A70 2.09229 -0.00007 -0.00176 0.00092 -0.00082 2.09147 A71 2.09195 -0.00009 0.00167 -0.00129 0.00040 2.09235 A72 2.09850 0.00017 0.00016 0.00028 0.00045 2.09895 A73 2.04669 -0.00018 0.00002 -0.00036 -0.00033 2.04636 A74 2.12271 0.00005 -0.00029 0.00025 -0.00004 2.12267 A75 2.11376 0.00013 0.00023 0.00010 0.00034 2.11410 A76 2.13222 -0.00001 -0.00008 0.00007 -0.00002 2.13220 A77 2.23698 0.00003 -0.00005 -0.00006 -0.00014 2.23684 A78 1.91389 -0.00001 0.00012 -0.00001 0.00014 1.91402 A79 2.12300 0.00000 -0.00022 0.00011 -0.00012 2.12288 A80 1.91568 0.00006 0.00018 0.00012 0.00033 1.91601 A81 2.24449 -0.00006 0.00003 -0.00023 -0.00022 2.24427 A82 2.03829 0.00008 0.00078 -0.00021 0.00058 2.03886 A83 2.12058 -0.00006 -0.00021 -0.00006 -0.00026 2.12032 A84 2.12419 -0.00002 -0.00054 0.00026 -0.00028 2.12392 A85 2.12760 -0.00005 -0.00065 0.00010 -0.00056 2.12704 A86 2.07867 -0.00010 -0.00110 0.00001 -0.00109 2.07758 A87 2.07635 0.00015 0.00174 -0.00012 0.00162 2.07798 A88 1.85056 -0.00004 -0.00002 -0.00022 -0.00016 1.85040 A89 1.88940 0.00003 0.00025 -0.00008 0.00025 1.88964 A90 1.90913 0.00003 0.00018 0.00007 0.00023 1.90936 A91 1.90917 -0.00002 -0.00012 0.00005 -0.00009 1.90908 A92 1.91188 -0.00002 -0.00016 -0.00009 -0.00027 1.91161 A93 1.91008 0.00002 0.00024 -0.00003 0.00019 1.91027 A94 1.93362 -0.00004 -0.00037 0.00008 -0.00029 1.93333 A95 1.85131 -0.00003 -0.00013 -0.00017 -0.00021 1.85110 D1 2.61465 -0.00026 -0.00815 0.00003 -0.00816 2.60649 D2 -0.51429 -0.00033 -0.01132 -0.00535 -0.01670 -0.53099 D3 -1.54784 0.00009 -0.00989 0.00047 -0.00940 -1.55724 D4 1.60641 0.00002 -0.01307 -0.00491 -0.01794 1.58847 D5 0.53487 0.00014 -0.00766 -0.00027 -0.00796 0.52692 D6 -2.59406 0.00007 -0.01084 -0.00565 -0.01650 -2.61056 D7 0.84108 0.00054 0.00534 0.00258 0.00797 0.84905 D8 -1.23450 0.00029 0.00537 0.00151 0.00692 -1.22758 D9 3.05071 0.00030 0.00291 -0.00194 0.00110 3.05181 D10 -1.30916 0.00012 0.00525 0.00272 0.00795 -1.30121 D11 2.89845 -0.00013 0.00528 0.00166 0.00689 2.90534 D12 0.90047 -0.00012 0.00282 -0.00180 0.00108 0.90155 D13 2.97193 0.00039 0.00668 0.00336 0.01004 2.98197 D14 0.89635 0.00014 0.00671 0.00230 0.00899 0.90534 D15 -1.10164 0.00015 0.00424 -0.00116 0.00318 -1.09846 D16 0.00983 -0.00014 -0.00496 -0.00615 -0.01111 -0.00128 D17 -3.13766 -0.00002 -0.00183 -0.00333 -0.00517 3.14035 D18 3.14004 -0.00009 -0.00211 -0.00132 -0.00344 3.13660 D19 -0.00745 0.00004 0.00101 0.00149 0.00250 -0.00495 D20 3.13749 0.00000 -0.00071 0.00198 0.00126 3.13875 D21 -0.07748 0.00012 0.00715 0.00806 0.01519 -0.06229 D22 0.00572 -0.00005 -0.00319 -0.00219 -0.00538 0.00034 D23 3.07394 0.00008 0.00467 0.00389 0.00855 3.08248 D24 3.13564 0.00009 0.00162 0.00234 0.00397 3.13961 D25 -0.00468 0.00011 0.00278 0.00258 0.00538 0.00069 D26 0.00050 -0.00004 -0.00179 -0.00074 -0.00253 -0.00203 D27 -3.13982 -0.00002 -0.00063 -0.00049 -0.00113 -3.14094 D28 -3.13888 -0.00003 -0.00013 -0.00148 -0.00162 -3.14050 D29 0.00646 -0.00001 0.00151 -0.00026 0.00123 0.00769 D30 -0.00209 0.00007 0.00241 0.00081 0.00321 0.00113 D31 -3.13993 0.00008 0.00405 0.00202 0.00606 -3.13386 D32 0.00017 0.00000 0.00034 0.00025 0.00059 0.00076 D33 -3.13964 0.00000 0.00008 0.00014 0.00022 -3.13941 D34 3.14049 -0.00002 -0.00082 0.00000 -0.00082 3.13967 D35 0.00068 -0.00002 -0.00108 -0.00011 -0.00118 -0.00050 D36 0.00069 0.00002 0.00063 0.00023 0.00085 0.00155 D37 -3.13989 0.00000 -0.00019 -0.00016 -0.00035 -3.14024 D38 3.14050 0.00002 0.00088 0.00034 0.00122 -3.14146 D39 -0.00008 0.00000 0.00007 -0.00005 0.00002 -0.00007 D40 -0.00216 0.00001 -0.00007 -0.00018 -0.00026 -0.00242 D41 3.14121 -0.00002 -0.00079 -0.00054 -0.00133 3.13989 D42 3.13842 0.00003 0.00074 0.00021 0.00095 3.13937 D43 -0.00138 0.00000 0.00003 -0.00015 -0.00012 -0.00151 D44 0.00288 -0.00005 -0.00145 -0.00034 -0.00178 0.00110 D45 3.13977 -0.00007 -0.00349 -0.00186 -0.00535 3.13442 D46 -3.14050 -0.00002 -0.00073 0.00002 -0.00071 -3.14121 D47 -0.00361 -0.00004 -0.00277 -0.00151 -0.00428 -0.00788 D48 -0.00312 -0.00002 -0.00344 -0.00106 -0.00452 -0.00764 D49 -3.08904 0.00016 0.01826 0.00662 0.02486 -3.06418 D50 -3.14055 0.00000 -0.00163 0.00029 -0.00135 3.14129 D51 0.05672 0.00018 0.02007 0.00797 0.02803 0.08475 D52 -0.00168 0.00004 0.00420 0.00207 0.00629 0.00461 D53 -3.07228 -0.00010 -0.00348 -0.00386 -0.00729 -3.07956 D54 3.08446 -0.00013 -0.01724 -0.00558 -0.02288 3.06158 D55 0.01386 -0.00027 -0.02492 -0.01151 -0.03645 -0.02259 D56 0.31167 0.00003 0.00408 -0.00681 -0.00271 0.30895 D57 2.36116 -0.00016 0.00003 -0.00754 -0.00747 2.35370 D58 -1.85161 -0.00036 0.00080 -0.00901 -0.00818 -1.85979 D59 -2.91274 0.00018 0.01303 0.00007 0.01308 -2.89966 D60 -0.86324 -0.00001 0.00897 -0.00066 0.00833 -0.85491 D61 1.20717 -0.00021 0.00974 -0.00213 0.00761 1.21478 D62 0.08937 -0.00005 -0.01089 0.00383 -0.00702 0.08236 D63 2.82041 -0.00024 -0.01374 0.00331 -0.01035 2.81005 D64 -1.99711 0.00012 -0.00722 0.00467 -0.00256 -1.99967 D65 0.73393 -0.00007 -0.01007 0.00415 -0.00590 0.72803 D66 2.24683 0.00028 -0.00588 0.00522 -0.00064 2.24619 D67 -1.30532 0.00008 -0.00873 0.00470 -0.00398 -1.30930 D68 0.97757 -0.00004 -0.03377 0.00270 -0.03104 0.94653 D69 -2.13234 -0.00003 -0.03785 0.00572 -0.03209 -2.16443 D70 -1.16450 -0.00013 -0.03676 0.00136 -0.03544 -1.19994 D71 2.00877 -0.00012 -0.04083 0.00438 -0.03649 1.97229 D72 3.08150 -0.00011 -0.03411 0.00152 -0.03259 3.04891 D73 -0.02841 -0.00009 -0.03818 0.00454 -0.03364 -0.06205 D74 -0.66808 -0.00021 0.00712 -0.00230 0.00474 -0.66334 D75 1.38927 0.00005 0.00750 -0.00064 0.00682 1.39609 D76 -2.84259 0.00023 0.00822 0.00136 0.00951 -2.83309 D77 2.90533 -0.00021 0.00854 -0.00121 0.00733 2.91267 D78 -1.32051 0.00005 0.00892 0.00045 0.00942 -1.31109 D79 0.73082 0.00023 0.00964 0.00245 0.01210 0.74292 D80 -3.10725 0.00020 0.00351 0.01532 0.01864 -3.08861 D81 0.03537 0.00012 0.00326 0.00926 0.01242 0.04778 D82 -0.36250 0.00001 0.00123 0.01460 0.01573 -0.34677 D83 2.78011 -0.00008 0.00098 0.00854 0.00950 2.78962 D84 0.49349 -0.00001 -0.00504 -0.01532 -0.02042 0.47307 D85 -2.65505 -0.00038 -0.00994 -0.01916 -0.02924 -2.68429 D86 2.70275 -0.00007 -0.00631 -0.01867 -0.02489 2.67785 D87 -0.44580 -0.00044 -0.01121 -0.02252 -0.03371 -0.47950 D88 -1.50783 0.00006 -0.00670 -0.01796 -0.02462 -1.53245 D89 1.62681 -0.00031 -0.01160 -0.02181 -0.03344 1.59338 D90 -3.05964 -0.00005 0.00635 -0.01528 -0.00860 -3.06824 D91 -0.18306 0.00016 0.00125 0.02504 0.02625 -0.15681 D92 0.07472 -0.00043 0.00138 -0.01927 -0.01767 0.05705 D93 2.95130 -0.00022 -0.00371 0.02106 0.01718 2.96849 D94 1.76503 0.00015 -0.09661 0.04986 -0.04672 1.71832 D95 -2.42156 0.00022 -0.09489 0.04852 -0.04635 -2.46790 D96 -0.32238 0.00004 -0.09658 0.04943 -0.04710 -0.36948 D97 -1.12417 0.00010 -0.09030 0.01209 -0.07826 -1.20243 D98 0.97242 0.00017 -0.08858 0.01074 -0.07789 0.89453 D99 3.07160 -0.00001 -0.09028 0.01165 -0.07865 2.99295 D100 0.56518 0.00008 0.00954 -0.00749 0.00211 0.56728 D101 2.64867 -0.00009 0.00680 -0.00430 0.00246 2.65113 D102 -1.59071 0.00007 0.00987 -0.00414 0.00567 -1.58505 D103 -2.83426 -0.00004 0.00247 0.03109 0.03380 -2.80046 D104 -0.75076 -0.00020 -0.00027 0.03427 0.03415 -0.71661 D105 1.29304 -0.00005 0.00281 0.03444 0.03736 1.33040 D106 -0.27845 -0.00010 -0.01059 -0.01335 -0.02395 -0.30240 D107 2.86217 -0.00002 -0.01036 -0.00758 -0.01803 2.84414 D108 -2.38957 -0.00010 -0.00933 -0.01626 -0.02552 -2.41509 D109 0.75105 -0.00002 -0.00910 -0.01048 -0.01960 0.73145 D110 1.90907 -0.00003 -0.00877 -0.01736 -0.02606 1.88301 D111 -1.23349 0.00005 -0.00854 -0.01159 -0.02014 -1.25363 D112 -3.11427 0.00001 -0.00467 0.00342 -0.00126 -3.11552 D113 0.01973 -0.00006 -0.00776 0.00333 -0.00444 0.01529 D114 -0.00448 -0.00001 -0.00056 0.00035 -0.00021 -0.00469 D115 3.12952 -0.00008 -0.00365 0.00026 -0.00339 3.12613 D116 3.10416 -0.00001 0.00442 -0.00359 0.00083 3.10498 D117 -0.07377 -0.00001 0.00393 -0.00390 0.00002 -0.07374 D118 -0.00564 0.00001 0.00036 -0.00057 -0.00020 -0.00584 D119 3.09962 0.00001 -0.00013 -0.00088 -0.00100 3.09862 D120 0.01018 0.00002 0.00076 0.00021 0.00098 0.01115 D121 3.13542 -0.00004 -0.00025 -0.00073 -0.00098 3.13444 D122 -3.12386 0.00009 0.00385 0.00030 0.00414 -3.11972 D123 0.00138 0.00003 0.00283 -0.00065 0.00218 0.00357 D124 -0.00587 -0.00003 -0.00078 -0.00059 -0.00137 -0.00724 D125 3.12963 -0.00005 -0.00162 -0.00062 -0.00224 3.12738 D126 -3.13381 0.00002 0.00007 0.00020 0.00027 -3.13355 D127 0.00168 0.00000 -0.00077 0.00016 -0.00060 0.00108 D128 3.10445 0.00003 0.00613 -0.00162 0.00451 3.10896 D129 -0.05184 -0.00002 0.00521 -0.00247 0.00274 -0.04909 D130 -0.00431 0.00002 0.00053 0.00037 0.00089 -0.00342 D131 -3.12909 -0.00005 -0.00222 0.00044 -0.00178 -3.13087 D132 -3.13856 0.00006 0.00153 0.00040 0.00194 -3.13662 D133 0.01984 -0.00002 -0.00122 0.00048 -0.00074 0.01911 D134 0.04915 0.00003 -0.00401 0.00222 -0.00179 0.04736 D135 -3.09909 0.00000 -0.00492 0.00219 -0.00274 -3.10182 D136 0.00993 -0.00001 -0.00033 0.00020 -0.00013 0.00980 D137 -3.09537 -0.00001 0.00021 0.00051 0.00072 -3.09465 D138 3.13467 0.00006 0.00243 0.00012 0.00255 3.13722 D139 0.02937 0.00007 0.00297 0.00043 0.00340 0.03277 D140 -0.08067 -0.00004 0.00718 -0.00371 0.00346 -0.07721 D141 2.00160 -0.00003 0.00724 -0.00383 0.00341 2.00502 D142 -2.16079 -0.00007 0.00681 -0.00366 0.00314 -2.15765 D143 0.08167 0.00004 -0.00764 0.00382 -0.00382 0.07785 D144 -1.99887 0.00000 -0.00791 0.00384 -0.00408 -2.00295 D145 2.16122 0.00005 -0.00750 0.00382 -0.00367 2.15754 Item Value Threshold Converged? Maximum Force 0.001612 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.164046 0.001800 NO RMS Displacement 0.031000 0.001200 NO Predicted change in Energy=-5.981020D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028991 1.583713 0.518270 2 6 0 0.005067 0.733327 1.746822 3 6 0 1.086850 0.274358 2.578220 4 6 0 2.481880 0.439062 2.559876 5 6 0 3.245329 -0.163437 3.552415 6 6 0 2.643117 -0.932174 4.568535 7 6 0 1.264968 -1.116413 4.612920 8 6 0 0.499602 -0.508546 3.614346 9 7 0 -0.867049 -0.521552 3.400555 10 6 0 -1.150587 0.231354 2.277392 11 6 0 -2.539809 0.500662 1.792077 12 7 0 -2.488098 1.042624 0.401122 13 6 0 -1.218517 1.157760 -0.360767 14 1 0 -0.968811 0.165693 -0.773213 15 6 0 -1.330458 2.116072 -1.560435 16 8 0 -0.334743 2.693629 -1.981923 17 7 0 -2.566900 2.258382 -2.115301 18 6 0 -2.725595 3.077563 -3.309422 19 1 0 -2.749348 2.455122 -4.214258 20 1 0 -3.661596 3.643197 -3.248577 21 1 0 -1.879653 3.762216 -3.374358 22 6 0 -3.677662 1.406168 -1.731667 23 6 0 -3.670219 0.939745 -0.281573 24 8 0 -4.701666 0.494047 0.206708 25 1 0 -4.615303 1.952803 -1.871164 26 1 0 -3.739677 0.511321 -2.373686 27 1 0 -3.112527 -0.434479 1.745867 28 6 0 -3.290631 1.440168 2.742391 29 6 0 -2.726509 2.688154 3.087592 30 6 0 -3.431576 3.476486 3.969941 31 6 0 -4.646359 3.070652 4.520332 32 6 0 -5.214357 1.854534 4.202303 33 6 0 -4.510916 1.043814 3.291723 34 1 0 -4.945968 0.098962 2.981982 35 1 0 -6.164441 1.545386 4.624371 36 8 0 -5.115699 4.038052 5.375026 37 6 0 -4.177491 5.119090 5.302295 38 8 0 -3.092041 4.715398 4.460725 39 1 0 -4.669203 6.000142 4.869670 40 1 0 -3.798208 5.339605 6.306416 41 1 0 -1.773045 3.011971 2.685036 42 1 0 -1.553637 -0.943226 4.007800 43 1 0 0.802298 -1.711012 5.396563 44 1 0 3.265976 -1.390204 5.332075 45 1 0 4.324975 -0.040486 3.548390 46 1 0 2.956769 1.031420 1.781795 47 1 0 -0.116260 2.653303 0.754645 48 1 0 0.876441 1.481408 -0.084615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494543 0.000000 3 C 2.683823 1.439489 0.000000 4 C 3.432617 2.623405 1.404839 0.000000 5 C 4.793719 3.816234 2.408267 1.389601 0.000000 6 C 5.465756 4.206573 2.799828 2.437415 1.409296 7 C 5.072590 3.636400 2.471027 2.848748 2.440218 8 C 3.773943 2.296619 1.425256 2.437066 2.768023 9 N 3.666341 2.251697 2.264383 3.583971 4.130734 10 C 2.486234 1.367120 2.257979 3.649350 4.594085 11 C 3.016586 2.555890 3.717780 5.080421 6.083390 12 N 2.520656 2.849990 4.255613 5.452081 6.652624 13 C 1.539192 2.473708 3.838327 4.768608 6.081485 14 H 2.135877 2.760657 3.933149 4.805360 6.048005 15 C 2.509628 3.825384 5.134564 5.858605 7.230160 16 O 2.752519 4.226322 5.354317 5.800378 7.183915 17 N 3.719120 4.884343 6.270198 7.117401 8.471730 18 C 4.914722 6.206253 7.553610 8.278173 9.656129 19 H 5.527795 6.788657 8.099994 8.793131 10.154517 20 H 5.623738 6.845858 8.237013 9.041400 10.413912 21 H 4.829428 6.241220 7.509892 8.079695 9.468705 22 C 4.290284 5.110293 6.523549 7.569188 8.849462 23 C 3.783251 4.202942 5.590247 6.795060 7.983813 24 O 4.808153 4.958079 6.259333 7.559349 8.647587 25 H 5.184581 5.993727 7.424873 8.502678 9.781779 26 H 4.825207 5.572341 6.919024 7.940594 9.185003 27 H 3.884365 3.329139 4.339358 5.720409 6.615090 28 C 3.950395 3.514599 4.533035 5.861520 6.778382 29 C 3.885590 3.616701 4.541760 5.697738 6.634040 30 C 5.203288 4.927240 5.710226 6.795821 7.616064 31 C 6.288687 5.898408 6.667889 7.847321 8.583411 32 C 6.366590 5.876128 6.696253 7.995823 8.721287 33 C 5.298225 4.783014 5.695273 7.056949 7.853964 34 H 5.696580 5.142060 6.048857 7.447601 8.215326 35 H 7.382770 6.855842 7.640908 8.957956 9.623562 36 O 7.448923 7.092765 7.775547 8.865721 9.533164 37 C 7.252299 7.026386 7.655410 8.588990 9.277146 38 O 5.893444 5.728372 6.381990 7.277972 8.049243 39 H 7.744101 7.703267 8.436083 9.348730 10.117543 40 H 7.862338 7.514825 7.963665 8.802919 9.353043 41 H 3.126743 3.038774 3.960421 4.973923 6.001636 42 H 4.570207 3.217516 3.240121 4.504731 4.883188 43 H 5.945082 4.464412 3.459150 3.935810 3.429908 44 H 6.547802 5.291214 3.886268 3.412639 2.161614 45 H 5.547672 4.744052 3.394968 2.145722 1.086632 46 H 3.288812 2.966922 2.168878 1.087115 2.155468 47 H 1.098868 2.164589 3.229903 3.861613 5.202097 48 H 1.092585 2.161731 2.931200 3.264545 4.641673 6 7 8 9 10 6 C 0.000000 7 C 1.391118 0.000000 8 C 2.384238 1.397296 0.000000 9 N 3.722103 2.523724 1.383334 0.000000 10 C 4.582065 3.620231 2.249005 1.381578 0.000000 11 C 6.051814 5.004839 3.684724 2.535794 1.495993 12 N 6.899023 6.040379 4.653739 3.751139 2.442843 13 C 6.601367 6.006423 4.640046 4.134146 2.796913 14 H 6.541071 5.970260 4.675630 4.231195 3.056721 15 C 7.914882 7.436095 6.084085 5.637662 4.279419 16 O 8.057456 7.782510 6.501407 6.292203 4.986999 17 N 9.055251 8.446384 7.063157 6.406419 5.040886 18 C 10.342304 9.812112 8.438047 7.837833 6.464831 19 H 10.848497 10.333909 8.979201 8.389817 7.045758 20 H 11.035880 10.427274 9.036164 8.328601 6.962914 21 H 10.275324 9.873514 8.528907 8.079325 6.703790 22 C 9.225650 8.428926 7.049505 6.160792 4.882504 23 C 8.178376 7.248442 5.887541 4.852960 3.660418 24 O 8.660570 7.590059 6.298443 5.092778 4.119090 25 H 10.123115 9.275830 7.893752 6.925523 5.672579 26 H 9.540344 8.746923 7.407304 6.531515 5.330506 27 H 6.429820 5.277072 4.067454 2.790653 2.138940 28 C 6.646215 5.548736 4.350134 3.186734 2.501448 29 C 6.643256 5.721297 4.572107 3.722600 3.029162 30 C 7.529707 6.600429 5.609019 4.783859 4.312599 31 C 8.316333 7.244575 6.333435 5.333012 5.031185 32 C 8.345044 7.139802 6.211213 5.018732 4.780609 33 C 7.530934 6.306582 5.255398 3.967365 3.602884 34 H 7.821419 6.535504 5.515721 4.147025 3.862498 35 H 9.149563 7.891858 7.046153 5.816556 5.689792 36 O 9.249475 8.237852 7.436609 6.537549 6.309389 37 C 9.147507 8.305245 7.509638 6.811203 6.496318 38 O 8.049765 7.281257 6.395768 5.787935 5.351900 39 H 10.080561 9.269609 8.405677 7.690719 7.237366 40 H 9.156752 8.377579 7.740755 7.168604 7.024041 41 H 6.213399 5.476295 4.292154 3.717335 2.878447 42 H 4.234063 2.888026 2.135309 1.008939 2.129883 43 H 2.163524 1.087064 2.171139 2.861045 4.161223 44 H 1.086619 2.143871 3.373535 4.644052 5.609507 45 H 2.159734 3.413867 3.854466 5.216358 5.627709 46 H 3.423448 3.935816 3.430365 4.433249 4.213798 47 H 5.917394 5.568198 4.307489 4.200503 3.042108 48 H 5.531575 5.382050 4.217136 4.381555 3.354184 11 12 13 14 15 11 C 0.000000 12 N 1.493704 0.000000 13 C 2.610043 1.485115 0.000000 14 H 3.026706 2.110996 1.103024 0.000000 15 C 3.912980 2.517961 1.539512 2.134124 0.000000 16 O 4.890245 3.611324 2.401687 2.872888 1.225836 17 N 4.284614 2.795829 2.471416 2.955407 1.362688 18 C 5.718411 4.238575 3.827728 4.242361 2.435124 19 H 6.319801 4.833750 4.344651 4.500287 3.028363 20 H 6.045008 4.632535 4.526089 5.046935 3.258242 21 H 6.145372 4.692615 4.037577 4.531067 2.510323 22 C 3.812010 2.469011 2.826388 3.129742 2.458181 23 C 2.402216 1.368965 2.462650 2.852801 2.914398 24 O 2.680870 2.288803 3.590943 3.873276 4.137488 25 H 4.453731 3.242948 3.801520 4.206680 3.303546 26 H 4.335133 3.090031 3.290286 3.218489 3.006816 27 H 1.097556 2.092865 3.249678 3.361769 4.540123 28 C 1.532809 2.506719 3.742058 4.401659 4.776341 29 C 2.549184 3.159388 4.062921 4.935396 4.886757 30 C 3.793925 4.421573 5.387870 6.286817 6.070459 31 C 4.299510 5.073351 6.263736 7.069991 6.991577 32 C 3.846475 4.747701 6.105230 6.755191 6.954295 33 C 2.535590 3.528083 4.918695 5.462720 5.899872 34 H 2.714191 3.686795 5.117510 5.470257 6.146071 35 H 4.717128 5.621753 7.033067 7.617877 7.870509 36 O 5.655604 6.373115 7.508890 8.366163 8.131585 37 C 6.027729 6.594932 7.517841 8.470158 8.013787 38 O 5.019029 5.507667 6.278031 7.252726 6.790732 39 H 6.652081 7.021547 7.919177 8.920528 8.220673 40 H 6.736334 7.419767 8.282147 9.213903 8.852587 41 H 2.773441 3.099337 3.608672 4.550558 4.361484 42 H 2.822548 4.221960 4.859097 4.942653 6.357229 43 H 5.390130 6.585108 6.742432 6.687675 8.221620 44 H 7.057911 7.958789 7.681878 7.591363 8.995992 45 H 7.106528 7.582637 6.888221 6.836881 7.920527 46 H 5.522154 5.617202 4.694629 4.763164 5.543220 47 H 3.403486 2.888751 2.166971 3.041282 2.668799 48 H 4.019278 3.427622 2.137722 2.368592 2.729696 16 17 18 19 20 16 O 0.000000 17 N 2.278103 0.000000 18 C 2.761491 1.456766 0.000000 19 H 3.297047 2.116038 1.098510 0.000000 20 H 3.684297 2.097710 1.095327 1.782206 0.000000 21 H 2.338269 2.078232 1.090223 1.780533 1.790337 22 C 3.591002 1.451633 2.487832 2.850497 2.702883 23 C 4.134332 2.513698 3.824977 4.313976 4.013956 24 O 5.357078 3.614116 4.789842 5.215583 4.789351 25 H 4.345605 2.085410 2.627673 3.037138 2.379969 26 H 4.063192 2.119997 2.913685 2.854263 3.252718 27 H 5.603353 4.738969 6.167666 6.633611 6.470965 28 C 5.712056 4.978999 6.294821 7.051105 6.393954 29 C 5.605405 5.223053 6.408856 7.305604 6.475611 30 C 6.754844 6.265909 7.324389 8.275852 7.224105 31 C 7.810986 7.001112 8.061913 8.959386 7.851975 32 C 7.922081 6.861796 8.007231 8.790647 7.818311 33 C 6.926302 5.872843 7.134327 7.838027 7.088981 34 H 7.255070 6.025392 7.306427 7.884320 7.282244 35 H 8.885211 7.672930 8.781703 9.519026 8.523400 36 O 8.876357 8.109784 9.058409 10.002982 8.754248 37 C 8.585418 8.111621 8.968696 9.985044 8.692630 38 O 7.293693 7.039661 7.949339 8.971155 7.804316 39 H 8.755849 8.198187 8.900372 9.938348 8.513307 40 H 9.364472 9.051816 9.936382 10.959240 9.705378 41 H 4.893931 4.923549 6.070023 6.990244 6.258820 42 H 7.112609 6.983507 8.431013 8.976678 8.839331 43 H 8.668090 9.139786 10.543750 11.060685 11.105510 44 H 9.117974 10.138937 11.425207 11.920702 12.122458 45 H 7.731282 9.211956 10.318060 10.795036 11.115466 46 H 5.269020 6.870496 7.899143 8.398771 8.713712 47 H 2.745572 3.794495 4.848224 5.626938 5.438298 48 H 2.556604 4.072342 5.091341 5.581076 5.939509 21 22 23 24 25 21 H 0.000000 22 C 3.388545 0.000000 23 C 4.553876 1.523279 0.000000 24 O 5.609699 2.374415 1.225132 0.000000 25 H 3.607956 1.094276 2.108618 2.540272 0.000000 26 H 3.876771 1.103080 2.136659 2.753935 1.759863 27 H 6.734162 3.974997 2.511976 2.399278 4.586978 28 C 6.693085 4.490895 3.088505 3.052187 4.827259 29 C 6.605117 5.076754 3.911367 4.124905 5.357009 30 C 7.511912 6.070840 4.956548 4.966889 6.151530 31 C 8.393989 6.541894 5.343398 5.024869 6.488588 32 C 8.495015 6.146093 4.829735 4.251888 6.103730 33 C 7.664848 5.104905 3.672335 3.139418 5.243334 34 H 7.951401 5.053302 3.603503 2.813880 5.205678 35 H 9.340953 6.826615 5.536807 4.770825 6.690126 36 O 9.332727 7.713614 6.609540 6.280358 7.556846 37 C 9.077746 7.969456 6.993127 6.901506 7.853379 38 O 7.985422 7.045543 6.089272 6.205430 7.074255 39 H 8.986317 8.103418 7.289779 7.215354 7.862740 40 H 9.994318 8.949706 7.923177 7.842328 8.888806 41 H 6.106594 5.070841 4.085848 4.588994 5.473501 42 H 8.760350 6.555350 5.140449 5.140442 7.233464 43 H 10.680737 8.977667 7.698776 7.879752 9.777208 44 H 11.350195 10.292243 9.222392 9.659354 11.188249 45 H 10.044023 9.696082 8.919226 9.640166 10.642994 46 H 7.578532 7.516683 6.941388 7.837174 8.457501 47 H 4.624707 4.518925 4.079296 5.097899 5.256136 48 H 4.860098 4.843376 4.583045 5.672303 5.794240 26 27 28 29 30 26 H 0.000000 27 H 4.273006 0.000000 28 C 5.219065 2.130512 0.000000 29 C 5.965792 3.420537 1.412398 0.000000 30 C 7.009189 4.510426 2.381877 1.377362 0.000000 31 C 7.409436 4.726123 2.767229 2.425876 1.394034 32 C 6.871865 3.961230 2.450258 2.850770 2.421369 33 C 5.742405 2.555486 1.395693 2.435084 2.746425 34 H 5.505302 2.274652 2.143916 3.411901 3.831073 35 H 7.478073 4.638947 3.436816 3.935351 3.409689 36 O 8.624025 6.098116 4.124396 3.572507 2.264043 37 C 8.963476 6.680154 4.568818 3.594399 2.242701 38 O 8.050024 5.821693 3.703950 2.475647 1.375157 39 H 9.135501 7.320227 5.217196 4.233098 2.951283 40 H 9.932770 7.389777 5.307120 4.305759 3.010772 41 H 5.975915 3.815005 2.185617 1.084436 2.148832 42 H 6.900569 2.793797 3.209202 3.925473 4.802285 43 H 9.270657 5.502997 5.807464 6.093971 6.846245 44 H 10.586489 7.379675 7.596484 7.588188 8.390309 45 H 10.020683 7.662947 7.799963 7.575040 8.527067 46 H 7.898159 6.243918 6.334022 6.062139 7.181732 47 H 5.244397 4.415262 3.936936 3.501037 4.691170 48 H 5.243039 4.788857 5.035688 4.949786 6.243298 31 32 33 34 35 31 C 0.000000 32 C 1.379386 0.000000 33 C 2.374005 1.407570 0.000000 34 H 3.359648 2.154821 1.085336 0.000000 35 H 2.154492 1.084608 2.182126 2.504849 0.000000 36 O 1.373551 2.480476 3.697482 4.612147 2.806550 37 C 2.242186 3.597554 4.556473 5.583556 4.144745 38 O 2.263768 3.571491 4.106131 5.189915 4.417624 39 H 2.950333 4.234221 5.203860 6.201926 4.705396 40 H 3.009585 4.310277 5.296239 6.311383 4.777492 41 H 3.409940 3.935020 3.426025 4.317550 5.019587 42 H 5.093019 4.611525 3.634088 3.694099 5.275686 43 H 7.302051 7.095034 6.344262 6.492208 7.728898 44 H 9.119387 9.149905 8.400449 8.670443 9.902086 45 H 9.545087 9.747694 8.905872 9.289275 10.663047 46 H 8.334603 8.561756 7.618816 8.047557 9.567700 47 H 5.905623 6.206043 5.323554 5.900149 7.265174 48 H 7.364276 7.457527 6.372971 6.724256 8.470695 36 37 38 39 40 36 O 0.000000 37 C 1.433236 0.000000 38 O 2.321624 1.431576 0.000000 39 H 2.074739 1.097815 2.074908 0.000000 40 H 2.072996 1.095784 2.072409 1.805321 0.000000 41 H 4.411601 4.131750 2.791861 4.699949 4.757474 42 H 6.274609 6.731419 5.881484 7.658977 7.056607 43 H 8.250750 8.453252 7.572345 9.469785 8.467803 44 H 9.986004 9.888226 8.857878 10.853484 9.805221 45 H 10.444970 10.098977 8.857929 10.914678 10.126114 46 H 9.333589 8.944308 7.572084 9.611380 9.201215 47 H 6.946930 6.576840 5.180979 6.990283 7.182974 48 H 8.499991 8.233697 6.845996 8.701613 8.808139 41 42 43 44 45 41 H 0.000000 42 H 4.176294 0.000000 43 H 6.024229 2.840526 0.000000 44 H 7.195672 5.018184 2.485314 0.000000 45 H 6.873770 5.965239 4.314586 2.474824 0.000000 46 H 5.206685 5.403526 5.022870 4.308638 2.478271 47 H 2.569044 5.058072 6.437266 6.981571 5.897972 48 H 4.127150 5.341535 6.343529 6.580013 5.235196 46 47 48 46 H 0.000000 47 H 3.623403 0.000000 48 H 2.830855 1.750186 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.288754 1.656736 0.930083 2 6 0 1.948364 0.549617 0.173208 3 6 0 3.256908 -0.042950 0.266501 4 6 0 4.384226 0.180238 1.074533 5 6 0 5.514782 -0.605690 0.887049 6 6 0 5.545152 -1.615081 -0.095968 7 6 0 4.446497 -1.858988 -0.913694 8 6 0 3.310636 -1.068030 -0.722277 9 7 0 2.092966 -1.075480 -1.378659 10 6 0 1.282898 -0.101033 -0.828204 11 6 0 -0.137248 0.123505 -1.241440 12 7 0 -0.611156 1.437310 -0.711836 13 6 0 0.287399 2.375314 0.008103 14 1 0 0.883234 2.928093 -0.737603 15 6 0 -0.483993 3.429866 0.822333 16 8 0 0.029098 3.939671 1.812034 17 7 0 -1.726553 3.760929 0.371376 18 6 0 -2.472935 4.817734 1.040886 19 1 0 -2.379600 5.769533 0.500430 20 1 0 -3.532923 4.546627 1.092551 21 1 0 -2.070360 4.942094 2.046397 22 6 0 -2.219355 3.299811 -0.913830 23 6 0 -1.717839 1.929211 -1.350080 24 8 0 -2.310020 1.333781 -2.242118 25 1 0 -3.310540 3.227066 -0.875585 26 1 0 -1.982442 4.017354 -1.717441 27 1 0 -0.208871 0.179210 -2.335239 28 6 0 -1.038801 -1.031394 -0.790981 29 6 0 -1.061852 -1.415928 0.567868 30 6 0 -1.866928 -2.480341 0.908459 31 6 0 -2.624239 -3.170381 -0.036875 32 6 0 -2.614060 -2.816601 -1.370082 33 6 0 -1.805464 -1.722309 -1.730567 34 1 0 -1.804210 -1.384977 -2.762149 35 1 0 -3.211791 -3.348948 -2.101997 36 8 0 -3.313553 -4.189484 0.573796 37 6 0 -3.016111 -4.085945 1.972000 38 8 0 -2.052079 -3.042640 2.149667 39 1 0 -3.932668 -3.836247 2.522246 40 1 0 -2.596667 -5.034446 2.325773 41 1 0 -0.464229 -0.903783 1.313896 42 1 0 1.810967 -1.735079 -2.088141 43 1 0 4.472250 -2.636969 -1.672502 44 1 0 6.443103 -2.214589 -0.218502 45 1 0 6.391288 -0.442446 1.508223 46 1 0 4.371154 0.954962 1.837062 47 1 0 0.763690 1.294226 1.824737 48 1 0 2.003477 2.404208 1.282503 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1655074 0.1526722 0.0965367 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2729.7975594883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 473 RedAO= T EigKep= 3.44D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/385260/Gau-25353.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.002081 -0.000912 0.013002 Ang= -1.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -1314.94038258 A.U. after 12 cycles NFock= 12 Conv=0.51D-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 -0.000797881 0.000383662 0.000391390 2 6 0.000099710 -0.000262247 -0.000403430 3 6 -0.000028162 -0.000080774 0.000459946 4 6 -0.000031819 0.000002227 -0.000239262 5 6 0.000175682 0.000010386 0.000014669 6 6 0.000002521 -0.000050944 0.000020674 7 6 0.000067055 -0.000134960 0.000121189 8 6 0.000125849 0.000345062 -0.000308167 9 7 -0.000249644 -0.000955174 0.000478888 10 6 -0.000232108 0.000562193 -0.000479712 11 6 0.000078895 0.000007919 0.000136758 12 7 -0.000213697 0.000737748 -0.000155344 13 6 0.000386226 -0.000680078 0.000193707 14 1 -0.000117308 -0.000090669 -0.000097665 15 6 -0.000181282 0.000502992 0.000268701 16 8 0.000527155 -0.000031148 0.000171954 17 7 -0.000455226 0.000479721 0.000758169 18 6 0.000189036 -0.000360536 -0.000459403 19 1 -0.000170447 0.000311588 -0.000482826 20 1 0.000110011 -0.000019812 0.000361158 21 1 -0.000211878 -0.000620503 0.000124737 22 6 0.000362476 -0.000499979 -0.000617217 23 6 0.000492001 0.000290634 -0.000234701 24 8 -0.000336490 -0.000216404 -0.000172798 25 1 0.000101029 -0.000009873 0.000146875 26 1 -0.000127914 0.000062758 0.000066905 27 1 0.000051307 -0.000013157 0.000110570 28 6 -0.000106034 -0.000227722 0.000135712 29 6 0.000136393 0.000079061 -0.000000558 30 6 -0.000058811 0.000035141 -0.000088650 31 6 -0.000059910 -0.000044815 -0.000059468 32 6 -0.000081349 -0.000010730 -0.000109538 33 6 -0.000027815 -0.000122177 -0.000008383 34 1 0.000090146 0.000127611 0.000032830 35 1 0.000060251 0.000019752 0.000040616 36 8 0.000067192 -0.000062068 0.000089216 37 6 -0.000055902 0.000088257 0.000010674 38 8 0.000051800 0.000037664 0.000134977 39 1 0.000041629 -0.000038684 0.000011478 40 1 -0.000048042 0.000025538 -0.000089962 41 1 0.000062491 -0.000049112 0.000049238 42 1 0.000181621 0.000445375 -0.000089791 43 1 0.000015917 0.000042590 -0.000032672 44 1 -0.000033520 0.000033255 -0.000037430 45 1 -0.000054669 -0.000028676 0.000012136 46 1 -0.000020625 -0.000013239 0.000065774 47 1 0.000217405 -0.000141423 -0.000071033 48 1 0.000006733 0.000133771 -0.000170932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000955174 RMS 0.000262608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001005681 RMS 0.000152726 Search for a local minimum. Step number 20 out of a maximum of 288 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 18 19 20 DE= -8.70D-05 DEPred=-5.98D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 5.0454D+00 6.8943D-01 Trust test= 1.45D+00 RLast= 2.30D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00218 0.00382 0.00584 0.00875 Eigenvalues --- 0.00888 0.01225 0.01388 0.01438 0.01520 Eigenvalues --- 0.01845 0.01903 0.02233 0.02539 0.02592 Eigenvalues --- 0.02675 0.02740 0.02808 0.02809 0.02813 Eigenvalues --- 0.02816 0.02820 0.02828 0.02839 0.02864 Eigenvalues --- 0.02865 0.02866 0.02869 0.02877 0.02939 Eigenvalues --- 0.03058 0.03108 0.03601 0.03872 0.04173 Eigenvalues --- 0.04911 0.05586 0.05691 0.06154 0.06245 Eigenvalues --- 0.06622 0.06724 0.06980 0.07442 0.07546 Eigenvalues --- 0.07747 0.09231 0.09948 0.09987 0.10335 Eigenvalues --- 0.11804 0.11921 0.12070 0.15652 0.15837 Eigenvalues --- 0.15944 0.15979 0.15993 0.15999 0.16000 Eigenvalues --- 0.16001 0.16017 0.16036 0.16299 0.17799 Eigenvalues --- 0.19159 0.19745 0.20640 0.21422 0.22001 Eigenvalues --- 0.22444 0.22549 0.22624 0.23270 0.23617 Eigenvalues --- 0.23772 0.23804 0.24395 0.24461 0.24643 Eigenvalues --- 0.24817 0.24968 0.25260 0.25493 0.27984 Eigenvalues --- 0.28221 0.28751 0.30260 0.30543 0.30781 Eigenvalues --- 0.31583 0.31693 0.31744 0.31805 0.31969 Eigenvalues --- 0.32112 0.32139 0.32177 0.32203 0.32457 Eigenvalues --- 0.32575 0.32846 0.33251 0.33266 0.33323 Eigenvalues --- 0.33358 0.33391 0.33453 0.33513 0.34407 Eigenvalues --- 0.36361 0.37065 0.37757 0.38023 0.39627 Eigenvalues --- 0.41527 0.44489 0.45699 0.47954 0.48812 Eigenvalues --- 0.50069 0.50455 0.51054 0.51186 0.52832 Eigenvalues --- 0.53016 0.54360 0.55709 0.55869 0.55916 Eigenvalues --- 0.56851 0.56977 0.57228 0.58990 0.62263 Eigenvalues --- 0.73766 0.99330 1.00212 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.91700029D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97717 0.43512 -0.87555 0.40953 0.05372 Iteration 1 RMS(Cart)= 0.02084536 RMS(Int)= 0.00095065 Iteration 2 RMS(Cart)= 0.00098241 RMS(Int)= 0.00004857 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00004856 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82428 -0.00031 0.00094 -0.00103 -0.00006 2.82422 R2 2.90865 -0.00045 0.00029 -0.00054 -0.00018 2.90847 R3 2.07656 -0.00017 -0.00013 -0.00005 -0.00018 2.07638 R4 2.06469 0.00009 -0.00139 0.00098 -0.00041 2.06428 R5 2.72024 0.00005 -0.00029 0.00007 -0.00017 2.72007 R6 2.58348 -0.00010 -0.00101 -0.00007 -0.00109 2.58239 R7 2.65476 0.00002 0.00024 -0.00022 0.00001 2.65477 R8 2.69334 -0.00025 0.00007 -0.00091 -0.00085 2.69250 R9 2.62597 0.00005 -0.00015 -0.00004 -0.00020 2.62577 R10 2.05435 -0.00006 -0.00007 0.00002 -0.00005 2.05430 R11 2.66318 0.00002 0.00029 -0.00012 0.00017 2.66336 R12 2.05344 -0.00006 -0.00011 0.00008 -0.00003 2.05341 R13 2.62883 0.00003 -0.00006 -0.00016 -0.00022 2.62861 R14 2.05341 -0.00006 -0.00016 0.00010 -0.00006 2.05335 R15 2.64051 0.00016 0.00011 -0.00003 0.00008 2.64059 R16 2.05425 -0.00006 -0.00007 0.00004 -0.00003 2.05422 R17 2.61412 0.00021 0.00028 0.00050 0.00073 2.61485 R18 2.61080 0.00054 0.00068 0.00081 0.00147 2.61228 R19 1.90662 -0.00037 -0.00038 -0.00002 -0.00040 1.90622 R20 2.82702 -0.00010 0.00143 -0.00050 0.00086 2.82788 R21 2.82269 0.00043 0.00092 -0.00065 0.00024 2.82294 R22 2.07408 -0.00002 -0.00004 0.00046 0.00042 2.07450 R23 2.89659 -0.00002 0.00106 -0.00090 0.00017 2.89675 R24 2.80646 -0.00006 -0.00096 0.00013 -0.00074 2.80572 R25 2.58697 0.00008 -0.00059 -0.00030 -0.00088 2.58609 R26 2.08441 0.00009 0.00012 0.00002 0.00014 2.08456 R27 2.90926 -0.00014 0.00028 -0.00027 0.00004 2.90929 R28 2.31649 0.00035 0.00064 0.00033 0.00097 2.31747 R29 2.57511 0.00021 -0.00095 0.00046 -0.00051 2.57460 R30 2.75289 -0.00001 -0.00128 0.00043 -0.00085 2.75204 R31 2.74319 -0.00033 -0.00111 0.00010 -0.00105 2.74214 R32 2.07588 0.00023 0.00036 -0.00004 0.00032 2.07620 R33 2.06987 -0.00008 0.00047 0.00043 0.00090 2.07077 R34 2.06022 -0.00057 -0.00070 -0.00049 -0.00119 2.05903 R35 2.87858 -0.00019 0.00007 0.00035 0.00038 2.87896 R36 2.06788 -0.00011 -0.00014 0.00019 0.00005 2.06793 R37 2.08452 -0.00008 0.00040 -0.00035 0.00005 2.08456 R38 2.31516 0.00030 0.00019 0.00015 0.00034 2.31550 R39 2.66905 0.00015 0.00026 -0.00013 0.00013 2.66918 R40 2.63748 -0.00007 -0.00013 -0.00036 -0.00050 2.63698 R41 2.60284 0.00006 0.00007 0.00012 0.00019 2.60303 R42 2.04929 0.00002 -0.00032 0.00022 -0.00010 2.04919 R43 2.63434 0.00004 -0.00021 -0.00016 -0.00038 2.63397 R44 2.59867 0.00010 0.00021 -0.00001 0.00021 2.59888 R45 2.60666 0.00000 0.00044 -0.00026 0.00018 2.60684 R46 2.59564 0.00002 0.00015 0.00004 0.00019 2.59583 R47 2.65992 -0.00003 -0.00020 -0.00043 -0.00063 2.65929 R48 2.04961 -0.00004 -0.00010 0.00014 0.00004 2.04965 R49 2.05099 -0.00016 -0.00005 0.00002 -0.00003 2.05096 R50 2.70842 0.00002 -0.00016 -0.00009 -0.00025 2.70817 R51 2.70529 0.00000 0.00007 0.00012 0.00020 2.70548 R52 2.07457 -0.00006 0.00001 0.00020 0.00021 2.07478 R53 2.07073 -0.00009 -0.00025 -0.00008 -0.00033 2.07040 A1 1.90669 -0.00005 -0.00055 -0.00120 -0.00149 1.90520 A2 1.95932 0.00012 0.00063 -0.00027 0.00028 1.95959 A3 1.96214 0.00000 0.00120 0.00041 0.00155 1.96368 A4 1.90799 0.00019 -0.00227 0.00197 -0.00034 1.90764 A5 1.87486 -0.00017 -0.00031 0.00010 -0.00035 1.87451 A6 1.85006 -0.00010 0.00122 -0.00091 0.00035 1.85041 A7 2.30948 -0.00012 0.00158 0.00014 0.00161 2.31109 A8 2.10445 0.00000 -0.00134 -0.00057 -0.00178 2.10266 A9 1.86925 0.00013 -0.00023 0.00044 0.00018 1.86943 A10 2.34807 -0.00019 -0.00018 -0.00040 -0.00059 2.34747 A11 1.86019 0.00007 0.00022 -0.00001 0.00023 1.86043 A12 2.07493 0.00012 -0.00003 0.00040 0.00035 2.07528 A13 2.07762 -0.00001 -0.00006 -0.00011 -0.00016 2.07746 A14 2.10251 0.00001 -0.00006 -0.00011 -0.00017 2.10234 A15 2.10305 -0.00001 0.00012 0.00021 0.00033 2.10338 A16 2.11382 -0.00007 0.00012 -0.00019 -0.00007 2.11375 A17 2.08767 0.00005 0.00008 0.00023 0.00031 2.08798 A18 2.08169 0.00002 -0.00019 -0.00004 -0.00023 2.08146 A19 2.11598 0.00002 -0.00008 0.00004 -0.00004 2.11594 A20 2.08475 -0.00002 -0.00026 -0.00007 -0.00033 2.08442 A21 2.08245 0.00000 0.00033 0.00004 0.00037 2.08282 A22 2.05130 0.00001 0.00001 0.00006 0.00006 2.05136 A23 2.11424 0.00000 0.00028 0.00005 0.00033 2.11458 A24 2.11765 -0.00001 -0.00029 -0.00011 -0.00040 2.11725 A25 2.13271 -0.00007 0.00005 -0.00021 -0.00014 2.13257 A26 1.87536 0.00006 0.00012 0.00024 0.00032 1.87568 A27 2.27509 0.00001 -0.00016 -0.00004 -0.00018 2.27491 A28 1.89998 -0.00011 -0.00089 -0.00016 -0.00097 1.89900 A29 2.19347 0.00012 0.00117 0.00011 0.00143 2.19490 A30 2.18633 -0.00001 0.00036 -0.00056 -0.00004 2.18629 A31 1.91996 -0.00014 0.00079 -0.00052 0.00025 1.92022 A32 2.20556 0.00009 0.00055 0.00101 0.00161 2.20717 A33 2.15605 0.00005 -0.00131 -0.00025 -0.00159 2.15446 A34 1.91268 -0.00013 0.00031 -0.00028 0.00010 1.91278 A35 1.92287 -0.00004 -0.00074 -0.00075 -0.00148 1.92140 A36 1.94345 -0.00006 -0.00022 -0.00040 -0.00068 1.94277 A37 1.86293 0.00002 0.00020 0.00024 0.00041 1.86334 A38 1.95185 0.00025 0.00043 0.00087 0.00129 1.95315 A39 1.86788 -0.00004 0.00001 0.00033 0.00035 1.86823 A40 2.13584 -0.00023 -0.00197 -0.00028 -0.00210 2.13374 A41 1.99021 0.00045 0.00085 -0.00048 0.00032 1.99053 A42 2.08080 -0.00026 0.00069 -0.00187 -0.00105 2.07975 A43 1.97049 0.00015 -0.00201 0.00114 -0.00068 1.96981 A44 1.86241 0.00007 -0.00128 0.00210 0.00078 1.86319 A45 1.90600 -0.00036 -0.00047 -0.00044 -0.00103 1.90497 A46 1.89192 0.00002 0.00004 0.00043 0.00041 1.89232 A47 1.96695 0.00009 0.00316 -0.00283 0.00035 1.96729 A48 1.85974 0.00002 0.00045 -0.00019 0.00028 1.86002 A49 2.09689 -0.00043 -0.00089 -0.00071 -0.00164 2.09525 A50 2.03564 -0.00013 0.00150 -0.00192 -0.00035 2.03529 A51 2.15054 0.00055 -0.00064 0.00264 0.00197 2.15251 A52 2.08443 0.00027 0.00161 0.00217 0.00401 2.08844 A53 2.12395 0.00001 0.00026 0.00081 0.00131 2.12525 A54 2.05263 -0.00030 -0.00503 0.00199 -0.00279 2.04983 A55 1.93790 0.00101 0.00099 -0.00004 0.00096 1.93886 A56 1.91553 -0.00055 0.00102 0.00101 0.00204 1.91757 A57 1.89382 -0.00048 -0.00331 -0.00135 -0.00465 1.88917 A58 1.89641 -0.00008 -0.00113 -0.00018 -0.00131 1.89509 A59 1.90028 -0.00017 0.00162 0.00147 0.00310 1.90338 A60 1.91992 0.00028 0.00082 -0.00093 -0.00011 1.91982 A61 2.01263 -0.00002 0.00171 -0.00056 0.00112 2.01375 A62 1.90572 0.00001 -0.00086 0.00114 0.00030 1.90602 A63 1.94491 0.00011 0.00135 -0.00102 0.00034 1.94525 A64 1.85303 -0.00012 -0.00036 -0.00040 -0.00078 1.85225 A65 1.88172 0.00001 -0.00097 0.00024 -0.00069 1.88103 A66 1.85758 0.00000 -0.00119 0.00073 -0.00046 1.85712 A67 2.04423 0.00013 0.00132 -0.00039 0.00098 2.04521 A68 2.15986 0.00025 0.00003 0.00009 0.00009 2.15995 A69 2.07909 -0.00039 -0.00134 0.00030 -0.00107 2.07801 A70 2.09147 -0.00007 -0.00222 0.00018 -0.00204 2.08943 A71 2.09235 0.00002 0.00201 -0.00058 0.00143 2.09378 A72 2.09895 0.00005 0.00018 0.00038 0.00057 2.09952 A73 2.04636 -0.00005 0.00007 -0.00034 -0.00027 2.04608 A74 2.12267 0.00000 -0.00020 -0.00029 -0.00048 2.12219 A75 2.11410 0.00005 0.00012 0.00063 0.00075 2.11485 A76 2.13220 -0.00004 -0.00010 -0.00016 -0.00026 2.13194 A77 2.23684 0.00005 0.00002 0.00023 0.00025 2.23710 A78 1.91402 -0.00001 0.00007 -0.00009 -0.00003 1.91399 A79 2.12288 0.00005 -0.00018 0.00030 0.00013 2.12301 A80 1.91601 -0.00002 0.00000 0.00002 0.00002 1.91603 A81 2.24427 -0.00002 0.00017 -0.00033 -0.00016 2.24411 A82 2.03886 0.00001 0.00041 -0.00013 0.00028 2.03915 A83 2.12032 -0.00004 0.00000 -0.00021 -0.00021 2.12011 A84 2.12392 0.00003 -0.00041 0.00035 -0.00006 2.12385 A85 2.12704 -0.00001 -0.00039 -0.00006 -0.00045 2.12659 A86 2.07758 -0.00003 -0.00058 0.00021 -0.00037 2.07721 A87 2.07798 0.00003 0.00094 -0.00017 0.00077 2.07875 A88 1.85040 0.00004 -0.00028 -0.00013 -0.00043 1.84997 A89 1.88964 -0.00002 0.00010 -0.00023 -0.00014 1.88950 A90 1.90936 0.00004 0.00010 0.00025 0.00035 1.90971 A91 1.90908 0.00000 -0.00009 0.00005 -0.00004 1.90904 A92 1.91161 0.00000 -0.00006 -0.00008 -0.00014 1.91147 A93 1.91027 0.00000 0.00005 -0.00006 0.00000 1.91027 A94 1.93333 -0.00002 -0.00010 0.00006 -0.00004 1.93329 A95 1.85110 0.00001 -0.00040 -0.00011 -0.00052 1.85058 D1 2.60649 -0.00021 -0.00080 -0.00130 -0.00219 2.60430 D2 -0.53099 -0.00021 -0.00202 -0.00521 -0.00735 -0.53833 D3 -1.55724 0.00008 -0.00367 0.00018 -0.00347 -1.56071 D4 1.58847 0.00008 -0.00490 -0.00372 -0.00863 1.57984 D5 0.52692 0.00003 -0.00080 -0.00088 -0.00174 0.52518 D6 -2.61056 0.00003 -0.00203 -0.00479 -0.00689 -2.61745 D7 0.84905 0.00030 0.00607 0.00130 0.00741 0.85646 D8 -1.22758 0.00014 0.00803 -0.00125 0.00679 -1.22079 D9 3.05181 0.00025 0.00839 -0.00192 0.00656 3.05837 D10 -1.30121 0.00006 0.00716 0.00113 0.00825 -1.29296 D11 2.90534 -0.00010 0.00912 -0.00142 0.00763 2.91297 D12 0.90155 0.00001 0.00948 -0.00209 0.00740 0.90894 D13 2.98197 0.00017 0.00705 0.00115 0.00819 2.99016 D14 0.90534 0.00001 0.00900 -0.00140 0.00758 0.91292 D15 -1.09846 0.00012 0.00936 -0.00207 0.00734 -1.09112 D16 -0.00128 -0.00005 -0.00219 -0.00515 -0.00737 -0.00865 D17 3.14035 -0.00001 -0.00080 -0.00267 -0.00351 3.13684 D18 3.13660 -0.00005 -0.00110 -0.00163 -0.00272 3.13388 D19 -0.00495 -0.00001 0.00028 0.00084 0.00114 -0.00381 D20 3.13875 0.00001 0.00198 0.00169 0.00364 -3.14080 D21 -0.06229 0.00006 0.00261 0.00626 0.00883 -0.05346 D22 0.00034 0.00001 0.00100 -0.00133 -0.00035 -0.00001 D23 3.08248 0.00006 0.00162 0.00324 0.00484 3.08732 D24 3.13961 0.00003 0.00162 0.00169 0.00331 -3.14027 D25 0.00069 0.00004 0.00163 0.00231 0.00395 0.00464 D26 -0.00203 -0.00001 0.00010 -0.00102 -0.00091 -0.00294 D27 -3.14094 -0.00001 0.00012 -0.00040 -0.00028 -3.14122 D28 -3.14050 0.00000 -0.00080 -0.00076 -0.00156 3.14112 D29 0.00769 0.00001 -0.00143 -0.00005 -0.00150 0.00619 D30 0.00113 0.00003 0.00033 0.00126 0.00158 0.00271 D31 -3.13386 0.00004 -0.00031 0.00196 0.00164 -3.13222 D32 0.00076 0.00000 -0.00022 0.00030 0.00008 0.00084 D33 -3.13941 0.00000 -0.00030 0.00016 -0.00014 -3.13956 D34 3.13967 -0.00001 -0.00023 -0.00032 -0.00056 3.13912 D35 -0.00050 -0.00001 -0.00031 -0.00047 -0.00078 -0.00128 D36 0.00155 0.00001 -0.00009 0.00025 0.00016 0.00170 D37 -3.14024 0.00001 -0.00040 0.00016 -0.00023 -3.14048 D38 -3.14146 0.00001 -0.00001 0.00039 0.00038 -3.14108 D39 -0.00007 0.00001 -0.00032 0.00031 -0.00001 -0.00008 D40 -0.00242 0.00001 0.00050 -0.00005 0.00046 -0.00196 D41 3.13989 -0.00001 -0.00003 -0.00018 -0.00021 3.13968 D42 3.13937 0.00001 0.00081 0.00004 0.00085 3.14022 D43 -0.00151 -0.00001 0.00027 -0.00009 0.00018 -0.00133 D44 0.00110 -0.00003 -0.00062 -0.00071 -0.00133 -0.00024 D45 3.13442 -0.00004 0.00017 -0.00159 -0.00141 3.13302 D46 -3.14121 -0.00001 -0.00009 -0.00058 -0.00067 3.14131 D47 -0.00788 -0.00003 0.00071 -0.00146 -0.00074 -0.00862 D48 -0.00764 0.00000 0.00207 -0.00075 0.00132 -0.00631 D49 -3.06418 0.00011 -0.01090 0.00683 -0.00406 -3.06824 D50 3.14129 0.00001 0.00137 0.00003 0.00139 -3.14051 D51 0.08475 0.00012 -0.01160 0.00761 -0.00399 0.08075 D52 0.00461 -0.00001 -0.00195 0.00132 -0.00062 0.00399 D53 -3.07956 -0.00006 -0.00265 -0.00315 -0.00574 -3.08531 D54 3.06158 -0.00011 0.01103 -0.00618 0.00482 3.06641 D55 -0.02259 -0.00016 0.01032 -0.01065 -0.00031 -0.02290 D56 0.30895 0.00003 -0.00609 -0.00188 -0.00794 0.30101 D57 2.35370 -0.00004 -0.00610 -0.00220 -0.00825 2.34545 D58 -1.85979 -0.00015 -0.00671 -0.00252 -0.00919 -1.86899 D59 -2.89966 0.00008 -0.00528 0.00328 -0.00202 -2.90168 D60 -0.85491 0.00000 -0.00529 0.00296 -0.00233 -0.85724 D61 1.21478 -0.00011 -0.00590 0.00264 -0.00327 1.21151 D62 0.08236 -0.00006 0.01001 -0.00279 0.00727 0.08963 D63 2.81005 -0.00023 0.00983 -0.01003 -0.00014 2.80992 D64 -1.99967 0.00004 0.01061 -0.00188 0.00875 -1.99092 D65 0.72803 -0.00012 0.01043 -0.00912 0.00133 0.72936 D66 2.24619 -0.00006 0.01025 -0.00289 0.00738 2.25357 D67 -1.30930 -0.00023 0.01007 -0.01013 -0.00003 -1.30933 D68 0.94653 -0.00003 0.00261 -0.00351 -0.00089 0.94564 D69 -2.16443 -0.00001 0.00350 -0.00273 0.00078 -2.16364 D70 -1.19994 0.00001 0.00205 -0.00349 -0.00146 -1.20140 D71 1.97229 0.00002 0.00294 -0.00271 0.00022 1.97250 D72 3.04891 -0.00013 0.00158 -0.00445 -0.00287 3.04604 D73 -0.06205 -0.00012 0.00246 -0.00367 -0.00120 -0.06324 D74 -0.66334 -0.00012 -0.01025 0.00274 -0.00761 -0.67095 D75 1.39609 0.00008 -0.01304 0.00632 -0.00678 1.38932 D76 -2.83309 0.00017 -0.01057 0.00468 -0.00595 -2.83904 D77 2.91267 -0.00010 -0.01012 0.01000 -0.00012 2.91255 D78 -1.31109 0.00009 -0.01291 0.01358 0.00071 -1.31038 D79 0.74292 0.00019 -0.01044 0.01194 0.00153 0.74446 D80 -3.08861 0.00013 -0.00049 0.00647 0.00587 -3.08273 D81 0.04778 0.00003 0.00063 0.00430 0.00487 0.05265 D82 -0.34677 -0.00003 -0.00144 -0.00013 -0.00158 -0.34834 D83 2.78962 -0.00013 -0.00032 -0.00229 -0.00258 2.78704 D84 0.47307 -0.00007 0.01750 -0.02045 -0.00305 0.47002 D85 -2.68429 -0.00022 0.01463 -0.01912 -0.00463 -2.68892 D86 2.67785 -0.00008 0.01686 -0.02139 -0.00449 2.67337 D87 -0.47950 -0.00024 0.01398 -0.02006 -0.00606 -0.48557 D88 -1.53245 0.00001 0.01898 -0.02260 -0.00361 -1.53606 D89 1.59338 -0.00014 0.01611 -0.02126 -0.00518 1.58819 D90 -3.06824 0.00016 0.00600 -0.00886 -0.00280 -3.07104 D91 -0.15681 0.00000 -0.00668 0.01682 0.01015 -0.14666 D92 0.05705 -0.00001 0.00304 -0.00751 -0.00447 0.05259 D93 2.96849 -0.00016 -0.00963 0.01816 0.00848 2.97697 D94 1.71832 0.00009 0.05461 0.05162 0.10620 1.82451 D95 -2.46790 0.00028 0.05450 0.05203 0.10650 -2.36140 D96 -0.36948 0.00000 0.05409 0.05069 0.10475 -0.26473 D97 -1.20243 0.00021 0.06614 0.02714 0.09331 -1.10912 D98 0.89453 0.00040 0.06603 0.02755 0.09362 0.98815 D99 2.99295 0.00011 0.06562 0.02621 0.09186 3.08481 D100 0.56728 0.00013 -0.00555 -0.00478 -0.01029 0.55699 D101 2.65113 -0.00003 -0.00551 -0.00483 -0.01033 2.64080 D102 -1.58505 0.00004 -0.00668 -0.00383 -0.01051 -1.59555 D103 -2.80046 0.00005 -0.01730 0.02048 0.00323 -2.79723 D104 -0.71661 -0.00012 -0.01726 0.02043 0.00319 -0.71341 D105 1.33040 -0.00005 -0.01844 0.02143 0.00302 1.33341 D106 -0.30240 -0.00010 0.00952 -0.00405 0.00549 -0.29691 D107 2.84414 0.00000 0.00846 -0.00199 0.00645 2.85059 D108 -2.41509 -0.00001 0.00980 -0.00485 0.00498 -2.41011 D109 0.73145 0.00009 0.00873 -0.00279 0.00593 0.73739 D110 1.88301 0.00004 0.01178 -0.00561 0.00620 1.88921 D111 -1.25363 0.00014 0.01072 -0.00355 0.00715 -1.24648 D112 -3.11552 -0.00002 0.00118 -0.00007 0.00111 -3.11441 D113 0.01529 -0.00004 0.00014 -0.00009 0.00006 0.01535 D114 -0.00469 -0.00003 0.00033 -0.00087 -0.00055 -0.00523 D115 3.12613 -0.00006 -0.00072 -0.00089 -0.00160 3.12452 D116 3.10498 0.00001 -0.00157 -0.00035 -0.00192 3.10307 D117 -0.07374 0.00001 -0.00237 -0.00097 -0.00334 -0.07708 D118 -0.00584 0.00003 -0.00063 0.00044 -0.00019 -0.00603 D119 3.09862 0.00003 -0.00143 -0.00018 -0.00161 3.09701 D120 0.01115 0.00002 0.00035 0.00092 0.00127 0.01242 D121 3.13444 -0.00002 -0.00073 -0.00081 -0.00155 3.13289 D122 -3.11972 0.00004 0.00138 0.00094 0.00233 -3.11739 D123 0.00357 0.00001 0.00030 -0.00079 -0.00049 0.00308 D124 -0.00724 0.00000 -0.00075 -0.00053 -0.00128 -0.00852 D125 3.12738 -0.00002 -0.00152 -0.00123 -0.00275 3.12464 D126 -3.13355 0.00003 0.00015 0.00092 0.00107 -3.13248 D127 0.00108 0.00000 -0.00062 0.00022 -0.00040 0.00068 D128 3.10896 0.00000 -0.00181 -0.00227 -0.00408 3.10488 D129 -0.04909 -0.00003 -0.00279 -0.00383 -0.00661 -0.05570 D130 -0.00342 0.00000 0.00043 0.00004 0.00048 -0.00294 D131 -3.13087 -0.00004 -0.00001 -0.00070 -0.00071 -3.13158 D132 -3.13662 0.00003 0.00136 0.00089 0.00224 -3.13438 D133 0.01911 -0.00001 0.00092 0.00015 0.00106 0.02017 D134 0.04736 0.00003 0.00374 0.00349 0.00723 0.05459 D135 -3.10182 0.00000 0.00290 0.00273 0.00563 -3.09619 D136 0.00980 -0.00002 0.00025 -0.00001 0.00023 0.01003 D137 -3.09465 -0.00001 0.00108 0.00060 0.00168 -3.09298 D138 3.13722 0.00002 0.00069 0.00072 0.00142 3.13863 D139 0.03277 0.00003 0.00152 0.00133 0.00286 0.03563 D140 -0.07721 -0.00005 -0.00544 -0.00581 -0.01125 -0.08846 D141 2.00502 -0.00004 -0.00540 -0.00590 -0.01130 1.99372 D142 -2.15765 -0.00004 -0.00551 -0.00564 -0.01115 -2.16880 D143 0.07785 0.00005 0.00508 0.00594 0.01102 0.08887 D144 -2.00295 0.00001 0.00493 0.00582 0.01076 -1.99219 D145 2.15754 0.00004 0.00506 0.00584 0.01089 2.16843 Item Value Threshold Converged? Maximum Force 0.001006 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.185398 0.001800 NO RMS Displacement 0.020860 0.001200 NO Predicted change in Energy=-7.641623D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028708 1.590263 0.519482 2 6 0 0.006754 0.738151 1.746760 3 6 0 1.087809 0.277799 2.578181 4 6 0 2.483452 0.436835 2.556271 5 6 0 3.246663 -0.168094 3.547368 6 6 0 2.643529 -0.933738 4.565401 7 6 0 1.264859 -1.112363 4.612843 8 6 0 0.499785 -0.502590 3.615148 9 7 0 -0.867633 -0.511749 3.403560 10 6 0 -1.149533 0.240710 2.278728 11 6 0 -2.539223 0.507153 1.791765 12 7 0 -2.487200 1.051108 0.401461 13 6 0 -1.216999 1.160919 -0.359410 14 1 0 -0.967921 0.166735 -0.767316 15 6 0 -1.325458 2.114760 -1.562981 16 8 0 -0.327341 2.691576 -1.981291 17 7 0 -2.559412 2.251506 -2.124090 18 6 0 -2.721058 3.067402 -3.319515 19 1 0 -2.847456 2.439777 -4.212379 20 1 0 -3.603312 3.709036 -3.215991 21 1 0 -1.827279 3.679166 -3.438339 22 6 0 -3.673390 1.406884 -1.735120 23 6 0 -3.667570 0.946106 -0.283004 24 8 0 -4.700079 0.501529 0.204504 25 1 0 -4.608705 1.957289 -1.875599 26 1 0 -3.741216 0.509424 -2.372932 27 1 0 -3.108191 -0.430444 1.743808 28 6 0 -3.293523 1.442177 2.743885 29 6 0 -2.730221 2.689741 3.092220 30 6 0 -3.435951 3.475008 3.976928 31 6 0 -4.649320 3.065588 4.527282 32 6 0 -5.216058 1.849652 4.205918 33 6 0 -4.512759 1.042565 3.292519 34 1 0 -4.947144 0.098775 2.978691 35 1 0 -6.164918 1.537705 4.628739 36 8 0 -5.118223 4.028651 5.387262 37 6 0 -4.186146 5.114508 5.310247 38 8 0 -3.097007 4.712264 4.472580 39 1 0 -4.681841 5.990674 4.871996 40 1 0 -3.809815 5.342459 6.313627 41 1 0 -1.776668 3.014460 2.690740 42 1 0 -1.555063 -0.933501 4.009448 43 1 0 0.801158 -1.704621 5.397625 44 1 0 3.266498 -1.393879 5.327536 45 1 0 4.326814 -0.049923 3.540930 46 1 0 2.958582 1.027224 1.776878 47 1 0 -0.120239 2.659134 0.757043 48 1 0 0.876402 1.492022 -0.084167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494511 0.000000 3 C 2.684662 1.439397 0.000000 4 C 3.433636 2.623001 1.404846 0.000000 5 C 4.794577 3.815819 2.408068 1.389497 0.000000 6 C 5.466341 4.206249 2.799487 2.437355 1.409387 7 C 5.072781 3.636161 2.470576 2.848591 2.440169 8 C 3.773921 2.296387 1.424808 2.436940 2.767999 9 N 3.666081 2.252064 2.264595 3.584338 4.131127 10 C 2.484449 1.366543 2.257598 3.648846 4.593812 11 C 3.015711 2.556831 3.718388 5.081011 6.083960 12 N 2.519682 2.850891 4.256384 5.452332 6.652846 13 C 1.539098 2.472298 3.836858 4.766427 6.078936 14 H 2.136446 2.756281 3.928194 4.799079 6.040805 15 C 2.508647 3.824164 5.132982 5.855892 7.227128 16 O 2.748807 4.222067 5.349557 5.794298 7.177554 17 N 3.718895 4.884561 6.269697 7.115426 8.469381 18 C 4.916156 6.207537 7.554613 8.278386 9.655890 19 H 5.572927 6.823003 8.140771 8.845619 10.205534 20 H 5.587553 6.818184 8.206853 9.004166 10.377732 21 H 4.823144 6.236866 7.501036 8.064147 9.452322 22 C 4.289588 5.110201 6.522915 7.567281 8.847167 23 C 3.781565 4.202838 5.589870 6.793814 7.982469 24 O 4.806897 4.958712 6.259716 7.558976 8.647187 25 H 5.181457 5.992516 7.423417 8.500115 9.779194 26 H 4.828766 5.574177 6.920018 7.940327 9.183650 27 H 3.881423 3.326937 4.336381 5.716532 6.611038 28 C 3.953342 3.518770 4.536442 5.866801 6.783258 29 C 3.889216 3.620773 4.545223 5.704841 6.640596 30 C 5.207255 4.931151 5.713410 6.803536 7.623257 31 C 6.291986 5.901465 6.669738 7.853131 8.588566 32 C 6.369120 5.878832 6.697686 7.999990 8.724828 33 C 5.300605 4.786234 5.697501 7.060874 7.857434 34 H 5.697654 5.144664 6.050878 7.450268 8.217852 35 H 7.385244 6.858180 7.641610 8.961102 9.625849 36 O 7.452796 7.095494 7.776546 8.871365 9.537777 37 C 7.256447 7.030743 7.659800 8.599334 9.287641 38 O 5.898163 5.732103 6.384819 7.286498 8.057050 39 H 7.743361 7.703183 8.437262 9.356770 10.126511 40 H 7.870696 7.524767 7.974400 8.819755 9.370819 41 H 3.130186 3.041919 3.963233 4.981049 6.008020 42 H 4.569355 3.217678 3.240455 4.505458 4.884254 43 H 5.944847 4.463970 3.458529 3.935637 3.429994 44 H 6.548348 5.290883 3.885890 3.412416 2.161467 45 H 5.548867 4.743735 3.394914 2.145803 1.086616 46 H 3.289675 2.966101 2.168759 1.087088 2.155554 47 H 1.098771 2.164680 3.232132 3.867175 5.207222 48 H 1.092368 2.162615 2.933791 3.266182 4.643508 6 7 8 9 10 6 C 0.000000 7 C 1.391002 0.000000 8 C 2.384220 1.397339 0.000000 9 N 3.722392 2.524010 1.383722 0.000000 10 C 4.582087 3.620524 2.249170 1.382357 0.000000 11 C 6.052283 5.005232 3.685088 2.535795 1.496449 12 N 6.899448 6.041051 4.654443 3.752081 2.443405 13 C 6.598865 6.004226 4.638073 4.132774 2.794836 14 H 6.533872 5.963851 4.669919 4.226891 3.052350 15 C 7.912223 7.434035 6.082356 5.636904 4.278053 16 O 8.051593 7.777381 6.496688 6.288865 4.983022 17 N 9.053489 8.445528 7.062761 6.407231 5.041415 18 C 10.342138 9.812252 8.438497 7.838702 6.465308 19 H 10.889487 10.364042 9.007314 8.404387 7.060687 20 H 11.005836 10.403635 9.013193 8.313689 6.945664 21 H 10.262887 9.866185 8.523731 8.080611 6.705756 22 C 9.223803 8.427903 7.048890 6.161125 4.882703 23 C 8.177458 7.248136 5.887373 4.853426 3.660678 24 O 8.660600 7.590691 6.299153 5.093951 4.120292 25 H 10.121236 9.274773 7.892780 6.925409 5.671944 26 H 9.538770 8.745972 7.407250 6.532084 5.331694 27 H 6.426272 5.274461 4.065047 2.789532 2.138440 28 C 6.649171 5.549552 4.350908 3.184013 2.501317 29 C 6.646582 5.720923 4.571364 3.716949 3.026235 30 C 7.532823 6.598938 5.607334 4.776949 4.309556 31 C 8.317554 7.241554 6.330653 5.325528 5.028363 32 C 8.345633 7.137325 6.209099 5.012863 4.779056 33 C 7.532494 6.306175 5.255207 3.964236 3.603059 34 H 7.823174 6.536535 5.516861 4.146766 3.864187 35 H 9.148813 7.888264 7.043326 5.810556 5.688483 36 O 9.249084 8.232465 7.431995 6.528233 6.305710 37 C 9.153171 8.305044 7.508868 6.804613 6.493461 38 O 8.052311 7.278175 6.392715 5.779552 5.347937 39 H 10.084767 9.267337 8.401869 7.680234 7.229407 40 H 9.170201 8.385088 7.747196 7.169147 7.027471 41 H 6.216169 5.475037 4.290269 3.710607 2.873454 42 H 4.235240 2.889297 2.136249 1.008730 2.130403 43 H 2.163605 1.087046 2.170928 2.860787 4.161373 44 H 1.086586 2.143967 3.373628 4.644446 5.609674 45 H 2.159657 3.413700 3.854422 5.216746 5.627433 46 H 3.423520 3.935636 3.430051 4.433334 4.212727 47 H 5.920366 5.568652 4.306935 4.197279 3.037062 48 H 5.534034 5.384759 4.219627 4.384176 3.354619 11 12 13 14 15 11 C 0.000000 12 N 1.493833 0.000000 13 C 2.608302 1.484721 0.000000 14 H 3.022212 2.111010 1.103099 0.000000 15 C 3.913048 2.517943 1.539532 2.134412 0.000000 16 O 4.888770 3.610213 2.401020 2.873830 1.226351 17 N 4.286852 2.797246 2.470941 2.952956 1.362419 18 C 5.719539 4.238609 3.828720 4.242768 2.437343 19 H 6.315044 4.831739 4.374841 4.535176 3.072689 20 H 6.038374 4.625608 4.510814 5.048682 3.234621 21 H 6.158126 4.699601 4.024153 4.495556 2.493222 22 C 3.812450 2.469535 2.826117 3.129565 2.458354 23 C 2.402190 1.368500 2.461155 2.851329 2.913688 24 O 2.681181 2.288594 3.589519 3.871114 4.136978 25 H 4.453675 3.241443 3.799567 4.205910 3.301853 26 H 4.334685 3.092448 3.293993 3.222825 3.011480 27 H 1.097777 2.093447 3.245392 3.353076 4.537737 28 C 1.532897 2.507995 3.744530 4.400421 4.782755 29 C 2.547814 3.159804 4.067049 4.936322 4.896413 30 C 3.793049 4.422599 5.392827 6.288377 6.082355 31 C 4.298971 5.074966 6.268042 7.070276 7.003101 32 C 3.846542 4.749550 6.108113 6.753660 6.963278 33 C 2.536489 3.530039 4.920633 5.460331 5.906299 34 H 2.715447 3.687869 5.117134 5.465474 6.148788 35 H 4.717640 5.624256 7.036015 7.616150 7.879769 36 O 5.655067 6.375441 7.514498 8.367689 8.145791 37 C 6.026590 6.594984 7.522746 8.471965 8.026411 38 O 5.018052 5.509077 6.284474 7.256125 6.805395 39 H 6.644369 7.014374 7.918288 8.917023 8.227815 40 H 6.741055 7.424197 8.290802 9.219773 8.867413 41 H 2.770602 3.098452 3.612791 4.552116 4.371177 42 H 2.821732 4.221981 4.856728 4.936875 6.355830 43 H 5.390019 6.585514 6.740009 6.681176 8.219501 44 H 7.058469 7.959222 7.679198 7.583735 8.993099 45 H 7.107205 7.582831 6.885684 6.829505 7.917319 46 H 5.522368 5.616839 4.692235 4.757183 5.539891 47 H 3.398993 2.883520 2.166563 3.042086 2.670469 48 H 4.019401 3.426961 2.137221 2.371625 2.724497 16 17 18 19 20 16 O 0.000000 17 N 2.279516 0.000000 18 C 2.768026 1.456316 0.000000 19 H 3.375223 2.116450 1.098679 0.000000 20 H 3.645778 2.099135 1.095803 1.781888 0.000000 21 H 2.312604 2.074001 1.089593 1.782129 1.790146 22 C 3.592642 1.451079 2.484868 2.808175 2.738210 23 C 4.133760 2.514295 3.823112 4.282945 4.029928 24 O 5.356757 3.614862 4.787374 5.166998 4.815681 25 H 4.345161 2.085165 2.623062 2.965692 2.424063 26 H 4.070591 2.119772 2.912044 2.812229 3.311689 27 H 5.599687 4.738634 6.166202 6.616820 6.479201 28 C 5.717213 4.989100 6.303483 7.041576 6.383944 29 C 5.613764 5.237473 6.422855 7.309814 6.449401 30 C 6.765914 6.283924 7.342704 8.275432 7.198671 31 C 7.821822 7.019344 8.080249 8.945391 7.840053 32 C 7.930318 6.876646 8.021227 8.765058 7.819398 33 C 6.931813 5.883601 7.143469 7.813381 7.092098 34 H 7.257177 6.031077 7.309967 7.848596 7.294790 35 H 8.893887 7.688296 8.796300 9.486024 8.533246 36 O 8.890213 8.131800 9.081760 9.991696 8.741457 37 C 8.598110 8.130954 8.989434 9.981316 8.660934 38 O 7.307987 7.061190 7.972682 8.980812 7.770260 39 H 8.764318 8.211657 8.915775 9.924702 8.472581 40 H 9.378724 9.072627 9.957846 10.961227 9.670798 41 H 4.902313 4.937346 6.084229 7.009272 6.221619 42 H 7.108969 6.983787 8.430924 8.980407 8.829238 43 H 8.663051 9.138959 10.543564 11.083347 11.086091 44 H 9.111837 10.136903 11.424769 11.961911 12.092389 45 H 7.724759 9.209188 10.317748 10.852767 11.075769 46 H 5.262242 6.867654 7.898978 8.460294 8.670600 47 H 2.746346 3.796927 4.852759 5.672828 5.386937 48 H 2.546960 4.067299 5.088322 5.639812 5.898416 21 22 23 24 25 21 H 0.000000 22 C 3.387085 0.000000 23 C 4.562063 1.523480 0.000000 24 O 5.623225 2.374005 1.225312 0.000000 25 H 3.625375 1.094301 2.108219 2.540555 0.000000 26 H 3.852987 1.103104 2.136331 2.750029 1.759600 27 H 6.736785 3.974691 2.513118 2.402528 4.588347 28 C 6.736014 4.495224 3.089993 3.051504 4.830599 29 C 6.666518 5.083159 3.912931 4.124017 5.361382 30 C 7.590500 6.079557 4.959437 4.966968 6.158806 31 C 8.472986 6.551444 5.347419 5.026269 6.498220 32 C 8.559533 6.154007 4.833698 4.253819 6.112717 33 C 7.711544 5.110227 3.675325 3.140644 5.249321 34 H 7.983172 5.055058 3.604710 2.814137 5.208911 35 H 9.406312 6.835461 5.541837 4.774230 6.701065 36 O 9.425692 7.725900 6.615013 6.283025 7.569630 37 C 9.173996 7.977882 6.994924 6.900167 7.860215 38 O 8.078499 7.056437 6.093034 6.206174 7.083396 39 H 9.085883 8.104449 7.283574 7.205312 7.861526 40 H 10.089491 8.960452 7.928663 7.845288 8.897248 41 H 6.165226 5.076426 4.086166 4.587213 5.476267 42 H 8.764721 6.554752 5.140112 5.140821 7.232924 43 H 10.675584 8.976586 7.698404 7.880305 9.776298 44 H 11.336795 10.290162 9.221442 9.659419 11.186345 45 H 10.024428 9.693413 8.917663 9.639535 10.640075 46 H 7.558819 7.514075 6.939422 7.836058 8.453960 47 H 4.642810 4.517067 4.074275 5.092690 5.250687 48 H 4.831558 4.840816 4.580965 5.671115 5.788964 26 27 28 29 30 26 H 0.000000 27 H 4.269850 0.000000 28 C 5.220371 2.131012 0.000000 29 C 5.970241 3.420034 1.412467 0.000000 30 C 7.014884 4.510744 2.381823 1.377464 0.000000 31 C 7.414282 4.727055 2.766614 2.425614 1.393835 32 C 6.874055 3.962818 2.449432 2.850519 2.421363 33 C 5.742547 2.557552 1.395430 2.435313 2.746763 34 H 5.501160 2.277446 2.143438 3.411854 3.831335 35 H 7.480314 4.641123 3.436089 3.935127 3.409583 36 O 8.631437 6.099058 4.123932 3.572457 2.263979 37 C 8.968612 6.680417 4.568260 3.594281 2.242430 38 O 8.058530 5.821835 3.704115 2.475989 1.375266 39 H 9.133338 7.313870 5.210097 4.227598 2.946517 40 H 9.940786 7.396075 5.312420 4.310440 3.014516 41 H 5.981256 3.812742 2.185348 1.084385 2.149327 42 H 6.898990 2.792561 3.204331 3.917931 4.793094 43 H 9.269126 5.500629 5.806125 6.090644 6.841055 44 H 10.584319 7.376176 7.599496 7.591655 8.393630 45 H 10.018969 7.658573 7.805843 7.583459 8.536730 46 H 7.897868 6.239521 6.340040 6.070961 7.191796 47 H 5.246853 4.409881 3.936782 3.502284 4.693320 48 H 5.246554 4.786894 5.038714 4.952948 6.246689 31 32 33 34 35 31 C 0.000000 32 C 1.379482 0.000000 33 C 2.374007 1.407237 0.000000 34 H 3.359883 2.154987 1.085319 0.000000 35 H 2.154474 1.084630 2.181806 2.505225 0.000000 36 O 1.373654 2.480561 3.697464 4.612419 2.806375 37 C 2.241793 3.597159 4.556163 5.583265 4.144094 38 O 2.263671 3.571559 4.106530 5.190278 4.417497 39 H 2.945507 4.228134 5.196837 6.194309 4.699747 40 H 3.013293 4.315051 5.301916 6.317558 4.781371 41 H 3.409931 3.934711 3.425887 4.316950 5.019301 42 H 5.082843 4.602980 3.628607 3.692461 5.266986 43 H 7.295211 7.089423 6.341626 6.492030 7.722052 44 H 9.120714 9.150534 8.402047 8.672313 9.901218 45 H 9.552501 9.752795 8.910292 9.292176 10.666787 46 H 8.342651 8.567460 7.623539 8.050272 9.572458 47 H 5.906985 6.206236 5.323172 5.898319 7.265382 48 H 7.367169 7.459946 6.375506 6.725766 8.473120 36 37 38 39 40 36 O 0.000000 37 C 1.433103 0.000000 38 O 2.321482 1.431680 0.000000 39 H 2.074960 1.097927 2.074985 0.000000 40 H 2.072722 1.095609 2.072364 1.805245 0.000000 41 H 4.412007 4.132505 2.792989 4.696356 4.762203 42 H 6.262382 6.722580 5.870838 7.646236 7.055552 43 H 8.240727 8.448749 7.564906 9.463463 8.471214 44 H 9.985537 9.894509 8.860594 10.858878 9.819614 45 H 10.452389 10.112978 8.869020 10.927782 10.147432 46 H 9.342281 8.957551 7.583963 9.622456 9.220333 47 H 6.949413 6.579675 5.184757 6.988577 7.189494 48 H 8.503326 8.237202 6.849955 8.700316 8.815796 41 42 43 44 45 41 H 0.000000 42 H 4.168272 0.000000 43 H 6.020144 2.841380 0.000000 44 H 7.198588 5.019637 2.485834 0.000000 45 H 6.882279 5.966297 4.314579 2.474359 0.000000 46 H 5.216018 5.403869 5.022675 4.308564 2.478746 47 H 2.570836 5.054096 6.436329 6.984719 5.904684 48 H 4.129977 5.343489 6.346198 6.582364 5.236818 46 47 48 46 H 0.000000 47 H 3.630748 0.000000 48 H 2.831077 1.750165 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.310519 1.638040 0.932451 2 6 0 1.955247 0.522667 0.174935 3 6 0 3.255373 -0.088324 0.265649 4 6 0 4.389218 0.123703 1.067542 5 6 0 5.508946 -0.676721 0.877194 6 6 0 5.521937 -1.689607 -0.102738 7 6 0 4.416460 -1.922244 -0.914333 8 6 0 3.291691 -1.116098 -0.720474 9 7 0 2.071210 -1.109494 -1.372447 10 6 0 1.277034 -0.121252 -0.821475 11 6 0 -0.139642 0.124911 -1.235956 12 7 0 -0.594769 1.444961 -0.705047 13 6 0 0.321044 2.370361 0.008618 14 1 0 0.925030 2.909651 -0.740511 15 6 0 -0.429947 3.441256 0.820627 16 8 0 0.094492 3.941871 1.809710 17 7 0 -1.664591 3.796614 0.367239 18 6 0 -2.396381 4.865653 1.032442 19 1 0 -2.374743 5.789123 0.437607 20 1 0 -3.440986 4.567903 1.177117 21 1 0 -1.925224 5.052649 1.996940 22 6 0 -2.170759 3.334950 -0.911937 23 6 0 -1.692923 1.954197 -1.343427 24 8 0 -2.296127 1.366964 -2.233759 25 1 0 -3.262724 3.278658 -0.867914 26 1 0 -1.927717 4.043642 -1.721582 27 1 0 -0.207676 0.183225 -2.330069 28 6 0 -1.057582 -1.018529 -0.789076 29 6 0 -1.084442 -1.404705 0.569309 30 6 0 -1.902875 -2.459403 0.908700 31 6 0 -2.668134 -3.138815 -0.037637 32 6 0 -2.654095 -2.782897 -1.370339 33 6 0 -1.832786 -1.698115 -1.729526 34 1 0 -1.828606 -1.357699 -2.760068 35 1 0 -3.257690 -3.307602 -2.102992 36 8 0 -3.367789 -4.152208 0.571004 37 6 0 -3.075576 -4.048900 1.970191 38 8 0 -2.093399 -3.022672 2.148775 39 1 0 -3.990046 -3.780310 2.515213 40 1 0 -2.675359 -5.003422 2.329456 41 1 0 -0.478879 -0.901599 1.315010 42 1 0 1.778105 -1.764407 -2.081470 43 1 0 4.428497 -2.702667 -1.670948 44 1 0 6.411966 -2.300289 -0.227579 45 1 0 6.390636 -0.522471 1.493281 46 1 0 4.388929 0.900707 1.827822 47 1 0 0.778264 1.282053 1.825355 48 1 0 2.033895 2.375882 1.286830 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1652585 0.1527952 0.0964007 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2729.5018860632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 473 RedAO= T EigKep= 3.44D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/385260/Gau-25353.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000102 -0.000431 0.007083 Ang= 0.81 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -1314.94049114 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 -0.000859230 0.000082947 0.000225464 2 6 0.000166696 0.000299699 -0.000317575 3 6 0.000158708 -0.000115665 0.000086087 4 6 -0.000078148 0.000115398 -0.000155738 5 6 0.000191469 -0.000041939 0.000096924 6 6 0.000092680 -0.000006342 -0.000041968 7 6 -0.000027307 -0.000175966 0.000115570 8 6 -0.000250548 0.000196171 -0.000003802 9 7 0.000183745 -0.000537117 -0.000209224 10 6 -0.000773268 -0.000199991 0.000078704 11 6 0.000089365 -0.000118825 0.000362333 12 7 0.000061045 0.000630758 0.000036238 13 6 0.000586795 -0.000449567 0.000028469 14 1 -0.000071629 -0.000019787 -0.000080909 15 6 0.000683164 0.000613496 0.000103544 16 8 -0.000121957 -0.000256443 0.000320565 17 7 -0.000390854 0.000073175 0.000100532 18 6 -0.000146880 -0.000109689 -0.000364985 19 1 -0.000010655 0.000057106 -0.000004107 20 1 0.000036291 0.000031365 0.000129790 21 1 -0.000080733 -0.000209785 0.000035949 22 6 0.000193688 -0.000517180 -0.000094462 23 6 -0.000227199 0.000058610 -0.000388303 24 8 -0.000130015 -0.000123171 -0.000168184 25 1 0.000050769 0.000087968 0.000108795 26 1 -0.000018163 0.000175384 0.000021514 27 1 0.000019450 0.000108934 0.000076898 28 6 0.000377943 -0.000024745 -0.000135268 29 6 -0.000070174 0.000054708 0.000112194 30 6 0.000173219 0.000091596 -0.000133655 31 6 -0.000257043 -0.000130662 0.000000602 32 6 -0.000237866 0.000097579 0.000118825 33 6 -0.000012683 -0.000244784 -0.000232224 34 1 0.000076048 0.000091155 0.000112767 35 1 0.000049585 0.000044613 0.000014651 36 8 0.000058800 -0.000079839 0.000039605 37 6 0.000016696 0.000114671 -0.000017046 38 8 0.000009284 -0.000013115 0.000163179 39 1 0.000007934 -0.000038487 -0.000005397 40 1 -0.000032090 0.000013585 -0.000080962 41 1 0.000057378 0.000017366 0.000035002 42 1 0.000131530 0.000380031 0.000053684 43 1 0.000044921 0.000025602 -0.000012943 44 1 -0.000050862 0.000022587 0.000000991 45 1 -0.000045506 -0.000006203 -0.000002679 46 1 0.000003217 -0.000034442 0.000043455 47 1 0.000242018 -0.000101375 -0.000031551 48 1 0.000130371 0.000070617 -0.000141346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859230 RMS 0.000211379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515220 RMS 0.000110589 Search for a local minimum. Step number 21 out of a maximum of 288 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 19 20 21 DE= -1.09D-04 DEPred=-7.64D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 5.0454D+00 7.5389D-01 Trust test= 1.42D+00 RLast= 2.51D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00097 0.00212 0.00287 0.00586 0.00858 Eigenvalues --- 0.00912 0.01180 0.01389 0.01431 0.01575 Eigenvalues --- 0.01844 0.01904 0.02230 0.02509 0.02542 Eigenvalues --- 0.02681 0.02736 0.02808 0.02809 0.02812 Eigenvalues --- 0.02816 0.02820 0.02828 0.02833 0.02862 Eigenvalues --- 0.02865 0.02865 0.02869 0.02874 0.02948 Eigenvalues --- 0.03058 0.03108 0.03604 0.03868 0.04170 Eigenvalues --- 0.04855 0.05485 0.05695 0.06115 0.06256 Eigenvalues --- 0.06618 0.06719 0.06980 0.07443 0.07530 Eigenvalues --- 0.07787 0.09260 0.09889 0.09961 0.10407 Eigenvalues --- 0.11803 0.11928 0.12070 0.15724 0.15847 Eigenvalues --- 0.15950 0.15978 0.15994 0.15999 0.16001 Eigenvalues --- 0.16002 0.16020 0.16088 0.16306 0.17833 Eigenvalues --- 0.19358 0.19697 0.20623 0.21701 0.22003 Eigenvalues --- 0.22453 0.22592 0.22862 0.23304 0.23619 Eigenvalues --- 0.23786 0.24050 0.24405 0.24560 0.24642 Eigenvalues --- 0.24826 0.24982 0.25264 0.25531 0.28051 Eigenvalues --- 0.28277 0.28723 0.30299 0.30530 0.30866 Eigenvalues --- 0.31552 0.31691 0.31744 0.31802 0.31962 Eigenvalues --- 0.32069 0.32137 0.32168 0.32205 0.32553 Eigenvalues --- 0.32614 0.32828 0.33246 0.33252 0.33319 Eigenvalues --- 0.33351 0.33387 0.33420 0.33514 0.34553 Eigenvalues --- 0.36051 0.37064 0.37749 0.38014 0.39633 Eigenvalues --- 0.41346 0.44549 0.45702 0.48729 0.49478 Eigenvalues --- 0.50127 0.50678 0.51079 0.51206 0.52943 Eigenvalues --- 0.53731 0.54613 0.55720 0.55890 0.56337 Eigenvalues --- 0.56856 0.57055 0.57233 0.59126 0.62311 Eigenvalues --- 0.73758 0.99706 1.00423 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-9.19452463D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74657 -0.71178 -0.17566 0.10267 0.03820 Iteration 1 RMS(Cart)= 0.02020526 RMS(Int)= 0.00015245 Iteration 2 RMS(Cart)= 0.00022092 RMS(Int)= 0.00001222 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82422 -0.00025 -0.00063 0.00026 -0.00039 2.82383 R2 2.90847 -0.00045 -0.00117 -0.00120 -0.00238 2.90609 R3 2.07638 -0.00013 -0.00027 -0.00036 -0.00063 2.07575 R4 2.06428 0.00018 0.00006 0.00006 0.00012 2.06440 R5 2.72007 0.00010 -0.00011 0.00019 0.00007 2.72014 R6 2.58239 0.00031 -0.00035 0.00001 -0.00034 2.58205 R7 2.65477 0.00003 -0.00005 0.00003 -0.00003 2.65475 R8 2.69250 -0.00002 -0.00075 -0.00003 -0.00078 2.69171 R9 2.62577 0.00012 -0.00005 0.00017 0.00012 2.62589 R10 2.05430 -0.00004 -0.00005 -0.00009 -0.00014 2.05416 R11 2.66336 0.00001 0.00008 0.00003 0.00011 2.66347 R12 2.05341 -0.00004 -0.00004 -0.00012 -0.00016 2.05325 R13 2.62861 0.00010 -0.00011 0.00014 0.00003 2.62864 R14 2.05335 -0.00004 -0.00004 -0.00010 -0.00014 2.05321 R15 2.64059 0.00017 0.00014 0.00019 0.00034 2.64092 R16 2.05422 -0.00005 -0.00005 -0.00010 -0.00015 2.05407 R17 2.61485 -0.00004 0.00068 0.00001 0.00069 2.61555 R18 2.61228 0.00007 0.00118 0.00027 0.00146 2.61374 R19 1.90622 -0.00022 -0.00031 -0.00024 -0.00054 1.90568 R20 2.82788 -0.00023 0.00043 -0.00028 0.00017 2.82805 R21 2.82294 0.00043 0.00070 0.00096 0.00167 2.82461 R22 2.07450 -0.00011 0.00021 -0.00052 -0.00031 2.07419 R23 2.89675 -0.00011 -0.00032 0.00027 -0.00005 2.89670 R24 2.80572 0.00018 -0.00054 0.00105 0.00050 2.80621 R25 2.58609 0.00045 -0.00027 0.00063 0.00038 2.58647 R26 2.08456 0.00003 0.00014 -0.00010 0.00003 2.08459 R27 2.90929 -0.00001 -0.00028 0.00098 0.00069 2.90998 R28 2.31747 -0.00033 0.00054 -0.00030 0.00024 2.31771 R29 2.57460 0.00052 -0.00055 0.00069 0.00013 2.57472 R30 2.75204 0.00006 0.00037 -0.00031 0.00006 2.75210 R31 2.74214 -0.00016 -0.00049 -0.00009 -0.00057 2.74157 R32 2.07620 -0.00003 -0.00003 -0.00063 -0.00066 2.07554 R33 2.07077 0.00000 0.00016 0.00033 0.00049 2.07125 R34 2.05903 -0.00019 -0.00054 0.00014 -0.00040 2.05863 R35 2.87896 -0.00029 0.00043 -0.00039 0.00006 2.87902 R36 2.06793 -0.00001 -0.00001 -0.00011 -0.00012 2.06781 R37 2.08456 -0.00015 -0.00019 -0.00031 -0.00050 2.08407 R38 2.31550 0.00009 0.00042 0.00006 0.00048 2.31598 R39 2.66918 0.00013 0.00013 0.00035 0.00049 2.66966 R40 2.63698 0.00012 -0.00025 0.00026 0.00001 2.63699 R41 2.60303 0.00002 0.00021 -0.00008 0.00013 2.60316 R42 2.04919 0.00004 -0.00001 -0.00005 -0.00006 2.04913 R43 2.63397 0.00020 -0.00020 0.00036 0.00016 2.63413 R44 2.59888 0.00005 0.00015 0.00006 0.00020 2.59908 R45 2.60684 -0.00007 0.00003 -0.00003 -0.00001 2.60683 R46 2.59583 -0.00002 0.00010 -0.00003 0.00007 2.59590 R47 2.65929 0.00021 -0.00045 0.00047 0.00003 2.65932 R48 2.04965 -0.00005 0.00004 -0.00017 -0.00013 2.04953 R49 2.05096 -0.00014 -0.00014 -0.00035 -0.00049 2.05047 R50 2.70817 0.00006 -0.00011 0.00003 -0.00009 2.70808 R51 2.70548 -0.00004 0.00013 -0.00016 -0.00003 2.70546 R52 2.07478 -0.00003 0.00005 0.00000 0.00004 2.07482 R53 2.07040 -0.00008 -0.00018 -0.00025 -0.00043 2.06997 A1 1.90520 0.00000 -0.00301 0.00083 -0.00220 1.90300 A2 1.95959 0.00001 0.00102 0.00047 0.00148 1.96108 A3 1.96368 -0.00001 0.00148 -0.00043 0.00106 1.96474 A4 1.90764 0.00020 0.00139 0.00000 0.00140 1.90904 A5 1.87451 -0.00012 -0.00023 -0.00026 -0.00047 1.87404 A6 1.85041 -0.00009 -0.00058 -0.00066 -0.00125 1.84916 A7 2.31109 -0.00015 0.00164 -0.00005 0.00159 2.31269 A8 2.10266 0.00012 -0.00203 0.00009 -0.00194 2.10072 A9 1.86943 0.00004 0.00038 -0.00004 0.00034 1.86978 A10 2.34747 -0.00006 -0.00052 -0.00025 -0.00078 2.34669 A11 1.86043 -0.00002 0.00002 0.00007 0.00008 1.86051 A12 2.07528 0.00008 0.00050 0.00019 0.00069 2.07597 A13 2.07746 0.00000 -0.00018 -0.00007 -0.00025 2.07722 A14 2.10234 0.00002 -0.00007 0.00016 0.00009 2.10243 A15 2.10338 -0.00003 0.00025 -0.00010 0.00015 2.10353 A16 2.11375 -0.00005 -0.00017 -0.00010 -0.00027 2.11348 A17 2.08798 0.00002 0.00027 0.00001 0.00028 2.08826 A18 2.08146 0.00003 -0.00010 0.00009 -0.00001 2.08145 A19 2.11594 0.00005 0.00008 0.00016 0.00025 2.11619 A20 2.08442 0.00000 -0.00020 0.00006 -0.00015 2.08428 A21 2.08282 -0.00005 0.00012 -0.00022 -0.00010 2.08272 A22 2.05136 0.00000 0.00005 -0.00011 -0.00005 2.05130 A23 2.11458 -0.00003 0.00013 -0.00013 0.00000 2.11458 A24 2.11725 0.00004 -0.00018 0.00024 0.00005 2.11730 A25 2.13257 -0.00008 -0.00029 -0.00008 -0.00037 2.13221 A26 1.87568 0.00004 0.00040 -0.00001 0.00039 1.87607 A27 2.27491 0.00003 -0.00011 0.00008 -0.00004 2.27488 A28 1.89900 0.00012 -0.00063 0.00001 -0.00063 1.89838 A29 2.19490 -0.00007 0.00058 -0.00031 0.00023 2.19514 A30 2.18629 -0.00006 -0.00025 -0.00027 -0.00056 2.18573 A31 1.92022 -0.00018 -0.00016 -0.00003 -0.00020 1.92002 A32 2.20717 -0.00010 0.00046 -0.00099 -0.00053 2.20665 A33 2.15446 0.00028 -0.00005 0.00109 0.00101 2.15547 A34 1.91278 -0.00007 -0.00029 0.00028 0.00001 1.91279 A35 1.92140 -0.00004 -0.00098 -0.00030 -0.00129 1.92011 A36 1.94277 0.00006 0.00060 0.00192 0.00250 1.94527 A37 1.86334 0.00001 -0.00005 -0.00118 -0.00124 1.86210 A38 1.95315 0.00006 0.00095 -0.00049 0.00045 1.95360 A39 1.86823 -0.00003 -0.00029 -0.00038 -0.00066 1.86757 A40 2.13374 -0.00008 -0.00282 0.00087 -0.00194 2.13180 A41 1.99053 0.00019 0.00063 0.00030 0.00091 1.99144 A42 2.07975 -0.00015 -0.00167 -0.00160 -0.00332 2.07644 A43 1.96981 0.00002 -0.00124 -0.00006 -0.00128 1.96853 A44 1.86319 0.00004 0.00147 -0.00035 0.00112 1.86431 A45 1.90497 -0.00016 -0.00054 0.00124 0.00072 1.90569 A46 1.89232 0.00003 0.00084 -0.00016 0.00068 1.89300 A47 1.96729 0.00007 -0.00070 -0.00127 -0.00202 1.96527 A48 1.86002 0.00000 0.00042 0.00067 0.00109 1.86112 A49 2.09525 -0.00022 -0.00038 0.00124 0.00089 2.09614 A50 2.03529 -0.00018 -0.00014 -0.00180 -0.00203 2.03326 A51 2.15251 0.00040 0.00050 0.00049 0.00102 2.15353 A52 2.08844 0.00034 0.00025 0.00223 0.00249 2.09092 A53 2.12525 0.00003 0.00030 0.00029 0.00053 2.12578 A54 2.04983 -0.00037 0.00078 -0.00099 -0.00017 2.04966 A55 1.93886 0.00012 0.00143 -0.00318 -0.00174 1.93712 A56 1.91757 -0.00014 0.00039 0.00179 0.00217 1.91973 A57 1.88917 -0.00013 -0.00158 -0.00028 -0.00186 1.88732 A58 1.89509 0.00006 0.00002 0.00035 0.00036 1.89545 A59 1.90338 -0.00001 0.00090 0.00102 0.00193 1.90531 A60 1.91982 0.00009 -0.00117 0.00030 -0.00087 1.91895 A61 2.01375 0.00012 0.00007 0.00104 0.00110 2.01485 A62 1.90602 -0.00007 0.00058 -0.00141 -0.00082 1.90520 A63 1.94525 -0.00005 0.00030 0.00032 0.00061 1.94587 A64 1.85225 -0.00011 -0.00102 -0.00071 -0.00172 1.85052 A65 1.88103 0.00005 -0.00021 0.00049 0.00029 1.88131 A66 1.85712 0.00004 0.00024 0.00016 0.00040 1.85752 A67 2.04521 0.00000 0.00067 -0.00068 -0.00001 2.04520 A68 2.15995 0.00022 0.00034 0.00066 0.00100 2.16095 A69 2.07801 -0.00022 -0.00101 0.00002 -0.00099 2.07702 A70 2.08943 0.00028 -0.00035 0.00093 0.00058 2.09001 A71 2.09378 -0.00023 -0.00010 -0.00054 -0.00064 2.09314 A72 2.09952 -0.00005 0.00044 -0.00032 0.00012 2.09964 A73 2.04608 0.00001 -0.00032 0.00023 -0.00009 2.04600 A74 2.12219 0.00003 -0.00026 0.00014 -0.00012 2.12207 A75 2.11485 -0.00003 0.00057 -0.00037 0.00020 2.11505 A76 2.13194 0.00000 -0.00015 -0.00005 -0.00019 2.13174 A77 2.23710 0.00003 0.00019 0.00006 0.00025 2.23735 A78 1.91399 -0.00003 -0.00007 -0.00002 -0.00010 1.91390 A79 2.12301 0.00005 0.00017 0.00008 0.00025 2.12326 A80 1.91603 -0.00005 0.00004 -0.00021 -0.00018 1.91585 A81 2.24411 0.00001 -0.00021 0.00012 -0.00009 2.24402 A82 2.03915 -0.00006 0.00012 -0.00013 -0.00001 2.03914 A83 2.12011 -0.00002 -0.00022 -0.00014 -0.00036 2.11975 A84 2.12385 0.00008 0.00011 0.00028 0.00039 2.12424 A85 2.12659 0.00004 -0.00027 0.00019 -0.00009 2.12651 A86 2.07721 0.00000 -0.00017 -0.00022 -0.00039 2.07682 A87 2.07875 -0.00005 0.00043 0.00003 0.00047 2.07922 A88 1.84997 0.00005 -0.00019 -0.00005 -0.00024 1.84973 A89 1.88950 0.00000 -0.00014 -0.00005 -0.00020 1.88931 A90 1.90971 0.00001 0.00028 -0.00001 0.00027 1.90999 A91 1.90904 0.00000 -0.00002 0.00003 0.00001 1.90905 A92 1.91147 0.00001 -0.00008 0.00009 0.00002 1.91149 A93 1.91027 -0.00002 0.00002 -0.00012 -0.00010 1.91017 A94 1.93329 0.00000 -0.00007 0.00006 -0.00001 1.93328 A95 1.85058 0.00003 -0.00020 -0.00015 -0.00036 1.85021 D1 2.60430 -0.00018 -0.00808 -0.00329 -0.01138 2.59292 D2 -0.53833 -0.00016 -0.01086 -0.00244 -0.01329 -0.55163 D3 -1.56071 0.00008 -0.00774 -0.00241 -0.01016 -1.57087 D4 1.57984 0.00010 -0.01052 -0.00156 -0.01208 1.56776 D5 0.52518 -0.00003 -0.00673 -0.00325 -0.00998 0.51520 D6 -2.61745 -0.00001 -0.00951 -0.00239 -0.01189 -2.62935 D7 0.85646 0.00015 0.01221 -0.00146 0.01075 0.86722 D8 -1.22079 0.00008 0.01094 -0.00100 0.00993 -1.21085 D9 3.05837 0.00013 0.00995 -0.00221 0.00772 3.06609 D10 -1.29296 0.00001 0.01200 -0.00257 0.00944 -1.28352 D11 2.91297 -0.00007 0.01074 -0.00212 0.00862 2.92159 D12 0.90894 -0.00001 0.00974 -0.00332 0.00640 0.91535 D13 2.99016 0.00007 0.01210 -0.00165 0.01045 3.00062 D14 0.91292 -0.00001 0.01083 -0.00120 0.00963 0.92255 D15 -1.09112 0.00005 0.00984 -0.00241 0.00742 -1.08370 D16 -0.00865 0.00001 -0.00491 0.00007 -0.00485 -0.01350 D17 3.13684 0.00000 -0.00193 0.00006 -0.00188 3.13496 D18 3.13388 -0.00001 -0.00242 -0.00070 -0.00312 3.13076 D19 -0.00381 -0.00002 0.00056 -0.00071 -0.00015 -0.00396 D20 -3.14080 -0.00001 0.00143 -0.00069 0.00074 -3.14006 D21 -0.05346 0.00000 0.00622 0.00067 0.00687 -0.04659 D22 -0.00001 0.00001 -0.00072 -0.00002 -0.00074 -0.00075 D23 3.08732 0.00002 0.00407 0.00133 0.00539 3.09272 D24 -3.14027 -0.00001 0.00226 -0.00011 0.00214 -3.13813 D25 0.00464 -0.00001 0.00278 -0.00011 0.00266 0.00730 D26 -0.00294 0.00000 -0.00100 -0.00010 -0.00111 -0.00405 D27 -3.14122 0.00000 -0.00048 -0.00010 -0.00059 3.14138 D28 3.14112 0.00001 -0.00093 0.00024 -0.00069 3.14043 D29 0.00619 0.00002 -0.00020 0.00118 0.00097 0.00717 D30 0.00271 0.00000 0.00150 0.00023 0.00173 0.00444 D31 -3.13222 0.00001 0.00223 0.00117 0.00340 -3.12883 D32 0.00084 0.00000 0.00014 -0.00007 0.00007 0.00091 D33 -3.13956 0.00000 -0.00003 -0.00005 -0.00007 -3.13963 D34 3.13912 0.00000 -0.00038 -0.00007 -0.00045 3.13866 D35 -0.00128 0.00000 -0.00055 -0.00005 -0.00059 -0.00188 D36 0.00170 0.00000 0.00030 0.00013 0.00044 0.00214 D37 -3.14048 0.00001 0.00004 0.00031 0.00035 -3.14013 D38 -3.14108 0.00000 0.00047 0.00011 0.00058 -3.14050 D39 -0.00008 0.00001 0.00021 0.00029 0.00049 0.00042 D40 -0.00196 0.00000 0.00015 -0.00001 0.00014 -0.00182 D41 3.13968 0.00000 -0.00036 -0.00011 -0.00046 3.13922 D42 3.14022 -0.00001 0.00041 -0.00019 0.00022 3.14044 D43 -0.00133 -0.00001 -0.00009 -0.00029 -0.00038 -0.00171 D44 -0.00024 0.00000 -0.00105 -0.00017 -0.00123 -0.00147 D45 3.13302 -0.00002 -0.00196 -0.00134 -0.00331 3.12971 D46 3.14131 0.00000 -0.00054 -0.00008 -0.00062 3.14068 D47 -0.00862 -0.00002 -0.00145 -0.00125 -0.00270 -0.01133 D48 -0.00631 -0.00001 -0.00023 -0.00121 -0.00144 -0.00775 D49 -3.06824 0.00013 0.00396 0.00639 0.01037 -3.05787 D50 -3.14051 0.00000 0.00058 -0.00017 0.00041 -3.14010 D51 0.08075 0.00014 0.00477 0.00743 0.01222 0.09297 D52 0.00399 0.00000 0.00060 0.00078 0.00138 0.00537 D53 -3.08531 0.00001 -0.00402 -0.00045 -0.00449 -3.08979 D54 3.06641 -0.00014 -0.00354 -0.00678 -0.01030 3.05610 D55 -0.02290 -0.00013 -0.00816 -0.00801 -0.01616 -0.03906 D56 0.30101 0.00005 -0.00088 0.00392 0.00304 0.30405 D57 2.34545 0.00000 -0.00169 0.00247 0.00078 2.34623 D58 -1.86899 -0.00002 -0.00230 0.00301 0.00070 -1.86828 D59 -2.90168 0.00004 0.00450 0.00540 0.00991 -2.89177 D60 -0.85724 -0.00001 0.00369 0.00395 0.00765 -0.84959 D61 1.21151 -0.00003 0.00308 0.00449 0.00757 1.21908 D62 0.08963 -0.00010 0.00164 -0.00767 -0.00603 0.08360 D63 2.80992 -0.00022 -0.00840 -0.00917 -0.01758 2.79233 D64 -1.99092 -0.00002 0.00299 -0.00678 -0.00378 -1.99470 D65 0.72936 -0.00015 -0.00705 -0.00828 -0.01534 0.71403 D66 2.25357 -0.00002 0.00286 -0.00535 -0.00248 2.25108 D67 -1.30933 -0.00015 -0.00718 -0.00684 -0.01404 -1.32337 D68 0.94564 -0.00002 -0.01157 -0.00807 -0.01962 0.92602 D69 -2.16364 -0.00003 -0.01118 -0.01051 -0.02168 -2.18532 D70 -1.20140 -0.00003 -0.01231 -0.00948 -0.02180 -1.22320 D71 1.97250 -0.00004 -0.01192 -0.01193 -0.02386 1.94864 D72 3.04604 -0.00005 -0.01259 -0.00756 -0.02015 3.02589 D73 -0.06324 -0.00006 -0.01221 -0.01000 -0.02221 -0.08546 D74 -0.67095 -0.00005 -0.00765 0.00695 -0.00070 -0.67165 D75 1.38932 0.00004 -0.00602 0.00637 0.00036 1.38967 D76 -2.83904 0.00009 -0.00538 0.00633 0.00094 -2.83810 D77 2.91255 0.00000 0.00238 0.00804 0.01040 2.92295 D78 -1.31038 0.00008 0.00401 0.00747 0.01146 -1.29891 D79 0.74446 0.00014 0.00465 0.00743 0.01205 0.75650 D80 -3.08273 0.00008 0.00800 0.00103 0.00903 -3.07371 D81 0.05265 0.00001 0.00659 0.00170 0.00829 0.06094 D82 -0.34834 -0.00002 -0.00203 0.00021 -0.00181 -0.35016 D83 2.78704 -0.00010 -0.00345 0.00088 -0.00255 2.78449 D84 0.47002 -0.00001 -0.00317 -0.00880 -0.01196 0.45806 D85 -2.68892 -0.00012 -0.00511 -0.01311 -0.01821 -2.70713 D86 2.67337 -0.00006 -0.00574 -0.00885 -0.01457 2.65880 D87 -0.48557 -0.00017 -0.00767 -0.01316 -0.02082 -0.50639 D88 -1.53606 0.00001 -0.00484 -0.00934 -0.01419 -1.55025 D89 1.58819 -0.00010 -0.00678 -0.01366 -0.02044 1.56775 D90 -3.07104 0.00017 -0.00038 0.00345 0.00312 -3.06792 D91 -0.14666 0.00006 0.00758 0.01168 0.01925 -0.12741 D92 0.05259 0.00005 -0.00240 -0.00101 -0.00336 0.04922 D93 2.97697 -0.00006 0.00556 0.00722 0.01276 2.98973 D94 1.82451 0.00001 0.03907 0.01749 0.05655 1.88106 D95 -2.36140 0.00007 0.04025 0.01705 0.05730 -2.30410 D96 -0.26473 0.00003 0.03808 0.01831 0.05639 -0.20834 D97 -1.10912 0.00007 0.03158 0.00947 0.04105 -1.06808 D98 0.98815 0.00013 0.03276 0.00903 0.04180 1.02994 D99 3.08481 0.00008 0.03059 0.01029 0.04089 3.12570 D100 0.55699 0.00008 -0.00496 -0.00367 -0.00864 0.54835 D101 2.64080 -0.00003 -0.00579 -0.00493 -0.01074 2.63006 D102 -1.59555 -0.00005 -0.00497 -0.00542 -0.01040 -1.60595 D103 -2.79723 0.00006 0.00263 0.00477 0.00744 -2.78979 D104 -0.71341 -0.00005 0.00179 0.00351 0.00534 -0.70808 D105 1.33341 -0.00007 0.00262 0.00303 0.00568 1.33909 D106 -0.29691 -0.00007 0.00183 -0.00248 -0.00063 -0.29754 D107 2.85059 0.00000 0.00318 -0.00313 0.00006 2.85065 D108 -2.41011 0.00002 0.00179 -0.00083 0.00098 -2.40913 D109 0.73739 0.00009 0.00314 -0.00147 0.00167 0.73906 D110 1.88921 0.00000 0.00210 -0.00090 0.00121 1.89042 D111 -1.24648 0.00007 0.00345 -0.00154 0.00191 -1.24457 D112 -3.11441 -0.00004 -0.00035 -0.00243 -0.00278 -3.11719 D113 0.01535 -0.00004 -0.00158 -0.00255 -0.00413 0.01122 D114 -0.00523 -0.00003 -0.00074 0.00001 -0.00073 -0.00596 D115 3.12452 -0.00003 -0.00197 -0.00011 -0.00208 3.12245 D116 3.10307 0.00005 0.00003 0.00269 0.00273 3.10580 D117 -0.07708 0.00006 -0.00035 0.00279 0.00244 -0.07464 D118 -0.00603 0.00004 0.00044 0.00021 0.00065 -0.00538 D119 3.09701 0.00005 0.00006 0.00031 0.00037 3.09738 D120 0.01242 0.00000 0.00084 -0.00028 0.00055 0.01297 D121 3.13289 0.00000 -0.00118 -0.00063 -0.00181 3.13108 D122 -3.11739 0.00001 0.00206 -0.00017 0.00190 -3.11550 D123 0.00308 0.00000 0.00005 -0.00051 -0.00047 0.00261 D124 -0.00852 0.00002 -0.00062 0.00034 -0.00028 -0.00880 D125 3.12464 0.00000 -0.00171 -0.00033 -0.00204 3.12259 D126 -3.13248 0.00002 0.00106 0.00063 0.00169 -3.13079 D127 0.00068 0.00001 -0.00003 -0.00004 -0.00007 0.00060 D128 3.10488 -0.00003 -0.00137 -0.00242 -0.00378 3.10110 D129 -0.05570 -0.00004 -0.00318 -0.00273 -0.00591 -0.06161 D130 -0.00294 -0.00001 0.00026 -0.00010 0.00016 -0.00278 D131 -3.13158 -0.00003 -0.00135 -0.00060 -0.00195 -3.13352 D132 -3.13438 0.00001 0.00158 0.00070 0.00228 -3.13210 D133 0.02017 -0.00001 -0.00003 0.00021 0.00017 0.02035 D134 0.05459 0.00002 0.00323 0.00279 0.00602 0.06061 D135 -3.09619 0.00001 0.00204 0.00206 0.00410 -3.09209 D136 0.01003 -0.00002 -0.00018 -0.00017 -0.00035 0.00968 D137 -3.09298 -0.00003 0.00022 -0.00026 -0.00005 -3.09302 D138 3.13863 0.00000 0.00143 0.00033 0.00176 3.14039 D139 0.03563 -0.00001 0.00183 0.00023 0.00206 0.03769 D140 -0.08846 -0.00005 -0.00517 -0.00446 -0.00962 -0.09808 D141 1.99372 -0.00003 -0.00518 -0.00438 -0.00956 1.98416 D142 -2.16880 -0.00003 -0.00510 -0.00429 -0.00939 -2.17819 D143 0.08887 0.00005 0.00515 0.00443 0.00957 0.09845 D144 -1.99219 0.00003 0.00493 0.00442 0.00935 -1.98285 D145 2.16843 0.00004 0.00505 0.00436 0.00941 2.17784 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.087465 0.001800 NO RMS Displacement 0.020218 0.001200 NO Predicted change in Energy=-3.364234D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033637 1.609245 0.530827 2 6 0 0.006754 0.748635 1.751757 3 6 0 1.089667 0.281429 2.576981 4 6 0 2.485672 0.436121 2.548819 5 6 0 3.251724 -0.176951 3.532783 6 6 0 2.650646 -0.946327 4.549302 7 6 0 1.271662 -1.121089 4.602148 8 6 0 0.503816 -0.503605 3.611098 9 7 0 -0.864627 -0.510375 3.403688 10 6 0 -1.148818 0.250443 2.284118 11 6 0 -2.538802 0.517901 1.798280 12 7 0 -2.487638 1.060111 0.406313 13 6 0 -1.215452 1.173174 -0.351274 14 1 0 -0.961118 0.179487 -0.757187 15 6 0 -1.326614 2.126107 -1.555782 16 8 0 -0.333976 2.719363 -1.964401 17 7 0 -2.556164 2.236161 -2.132377 18 6 0 -2.723348 3.045153 -3.331765 19 1 0 -2.883841 2.411554 -4.214445 20 1 0 -3.586651 3.710737 -3.217517 21 1 0 -1.817111 3.632881 -3.473388 22 6 0 -3.662817 1.383251 -1.741720 23 6 0 -3.662293 0.936387 -0.285217 24 8 0 -4.694107 0.485207 0.198316 25 1 0 -4.602691 1.923140 -1.891752 26 1 0 -3.718274 0.479568 -2.371435 27 1 0 -3.107048 -0.419958 1.750581 28 6 0 -3.295084 1.452384 2.749313 29 6 0 -2.722959 2.690460 3.117593 30 6 0 -3.433765 3.476223 3.997892 31 6 0 -4.660177 3.075639 4.525588 32 6 0 -5.235501 1.869060 4.184817 33 6 0 -4.527060 1.061794 3.275538 34 1 0 -4.966559 0.125862 2.946559 35 1 0 -6.193427 1.563897 4.591671 36 8 0 -5.130582 4.035510 5.388373 37 6 0 -4.188745 5.114030 5.330196 38 8 0 -3.088014 4.704346 4.511529 39 1 0 -4.669284 5.995044 4.884787 40 1 0 -3.828685 5.337070 6.340377 41 1 0 -1.758875 3.006792 2.735106 42 1 0 -1.551218 -0.927228 4.013427 43 1 0 0.809870 -1.716561 5.385514 44 1 0 3.275608 -1.412574 5.305968 45 1 0 4.332164 -0.062588 3.521909 46 1 0 2.958741 1.029690 1.770691 47 1 0 -0.134554 2.675585 0.774339 48 1 0 0.872911 1.523645 -0.072705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494306 0.000000 3 C 2.685452 1.439436 0.000000 4 C 3.434447 2.622595 1.404832 0.000000 5 C 4.795396 3.815572 2.407936 1.389560 0.000000 6 C 5.466668 4.205867 2.798944 2.437275 1.409448 7 C 5.072887 3.636012 2.470117 2.848663 2.440406 8 C 3.773732 2.296154 1.424393 2.437062 2.768362 9 N 3.665605 2.252396 2.264876 3.584852 4.131850 10 C 2.482740 1.366363 2.257774 3.648844 4.594192 11 C 3.012195 2.556415 3.718613 5.080879 6.084530 12 N 2.517771 2.851180 4.256202 5.451010 6.651722 13 C 1.537838 2.469162 3.831900 4.759423 6.071606 14 H 2.136214 2.748728 3.915710 4.782876 6.023199 15 C 2.508560 3.822972 5.130398 5.851267 7.222101 16 O 2.747495 4.220154 5.347376 5.790748 7.173904 17 N 3.721401 4.885466 6.268262 7.111529 8.464556 18 C 4.920975 6.210447 7.555828 8.277814 9.654297 19 H 5.593297 6.834941 8.151667 8.858654 10.215922 20 H 5.575864 6.810308 8.197823 8.991487 10.365521 21 H 4.828004 6.240793 7.502570 8.062270 9.449568 22 C 4.287947 5.106161 6.515466 7.557096 8.835468 23 C 3.779657 4.200764 5.585899 6.788188 7.976232 24 O 4.805622 4.957890 6.257125 7.554899 8.642531 25 H 5.181088 5.991795 7.420763 8.495575 9.773832 26 H 4.824505 5.563178 6.902346 7.918317 9.158148 27 H 3.879603 3.325864 4.334431 5.713893 6.608273 28 C 3.947571 3.520300 4.541682 5.872829 6.791851 29 C 3.884949 3.617668 4.542225 5.703979 6.640124 30 C 5.202597 4.931737 5.717266 6.810416 7.632677 31 C 6.285961 5.906720 6.683217 7.870059 8.611804 32 C 6.362274 5.886966 6.716656 8.021616 8.754672 33 C 5.293769 4.793271 5.713543 7.077994 7.880998 34 H 5.689455 5.152595 6.069486 7.469284 8.244727 35 H 7.378043 6.868188 7.664670 8.987318 9.662436 36 O 7.447238 7.100756 7.790285 8.889656 9.563005 37 C 7.251371 7.033073 7.667846 8.612011 9.305146 38 O 5.895325 5.730758 6.384175 7.289441 8.060848 39 H 7.725375 7.694545 8.434268 9.356910 10.132314 40 H 7.877179 7.537889 7.994551 8.846825 9.403148 41 H 3.128647 3.030461 3.945478 4.965806 5.989875 42 H 4.567850 3.217288 3.240140 4.505584 4.884894 43 H 5.944785 4.463896 3.458049 3.935631 3.430111 44 H 6.548622 5.290429 3.885273 3.412263 2.161369 45 H 5.549938 4.743489 3.394853 2.145961 1.086531 46 H 3.290512 2.965396 2.168740 1.087015 2.155641 47 H 1.098437 2.165283 3.237317 3.876798 5.216593 48 H 1.092432 2.163222 2.934437 3.264367 4.642232 6 7 8 9 10 6 C 0.000000 7 C 1.391018 0.000000 8 C 2.384346 1.397517 0.000000 9 N 3.722853 2.524482 1.384089 0.000000 10 C 4.582493 3.621200 2.249592 1.383129 0.000000 11 C 6.053301 5.006755 3.686096 2.537232 1.496538 12 N 6.898704 6.041109 4.654530 3.752978 2.444207 13 C 6.592013 5.998814 4.633342 4.130031 2.793055 14 H 6.516987 5.949729 4.657742 4.218779 3.047917 15 C 7.907623 7.430708 6.079680 5.635673 4.277213 16 O 8.048203 7.774748 6.494274 6.287223 4.980907 17 N 9.048974 8.442583 7.060970 6.407244 5.042730 18 C 10.340354 9.811455 8.438697 7.839831 6.467432 19 H 10.895374 10.367260 9.011853 8.405406 7.064844 20 H 10.996162 10.396966 9.006807 8.310689 6.941516 21 H 10.261264 9.866865 8.525676 8.085046 6.710914 22 C 9.212150 8.418163 7.040861 6.155559 4.879633 23 C 8.171315 7.243166 5.883138 4.850574 3.659174 24 O 8.655967 7.587116 6.296287 5.092201 4.120043 25 H 10.115924 9.270711 7.889668 6.923641 5.671423 26 H 9.512777 8.723097 7.388056 6.517310 5.322478 27 H 6.423468 5.272203 4.062863 2.787362 2.137467 28 C 6.659240 5.559759 4.358923 3.191825 2.503502 29 C 6.644670 5.717412 4.567020 3.712222 3.020973 30 C 7.542086 6.606167 5.611879 4.779803 4.308557 31 C 8.344154 7.266712 6.349340 5.340820 5.033445 32 C 8.381561 7.173446 6.236863 5.037501 4.788899 33 C 7.561381 6.336406 5.279469 3.987675 3.612994 34 H 7.857492 6.573527 5.546426 4.176076 3.876789 35 H 9.193511 7.933273 7.077370 5.840378 5.700706 36 O 9.277405 8.258170 7.450417 6.542355 6.310117 37 C 9.171423 8.320024 7.518860 6.811397 6.494169 38 O 8.053803 7.276722 6.390210 5.776165 5.344071 39 H 10.093392 9.274377 8.403314 7.680465 7.222022 40 H 9.201672 8.410874 7.767434 7.183481 7.036242 41 H 6.193733 5.450632 4.267320 3.690142 2.858849 42 H 4.235940 2.890126 2.136468 1.008442 2.130575 43 H 2.163555 1.086969 2.171056 2.861199 4.162238 44 H 1.086511 2.143857 3.373668 4.644801 5.610057 45 H 2.159638 3.413798 3.854698 5.217388 5.627724 46 H 3.423484 3.935636 3.429977 4.433579 4.212228 47 H 5.926713 5.571741 4.308360 4.194857 3.031415 48 H 5.533900 5.385895 4.220944 4.386522 3.356045 11 12 13 14 15 11 C 0.000000 12 N 1.494717 0.000000 13 C 2.607914 1.484984 0.000000 14 H 3.022255 2.111752 1.103117 0.000000 15 C 3.912219 2.516772 1.539896 2.135573 0.000000 16 O 4.885228 3.607168 2.402057 2.881257 1.226480 17 N 4.289847 2.798703 2.469773 2.943676 1.362485 18 C 5.721749 4.239007 3.829018 4.236266 2.439185 19 H 6.313306 4.830609 4.386479 4.542205 3.094338 20 H 6.037417 4.622315 4.503016 5.041465 3.221829 21 H 6.165583 4.703279 4.019919 4.476204 2.487602 22 C 3.813639 2.469719 2.822600 3.117296 2.458506 23 C 2.403814 1.368699 2.459159 2.844644 2.912931 24 O 2.684454 2.289603 3.588368 3.865445 4.136354 25 H 4.455409 3.240273 3.795907 4.193879 3.299508 26 H 4.333491 3.093118 3.290328 3.209012 3.016027 27 H 1.097615 2.093162 3.245612 3.354587 4.537007 28 C 1.532868 2.509082 3.743856 4.400364 4.781487 29 C 2.548434 3.172452 4.075263 4.941962 4.910061 30 C 3.793537 4.430823 5.398165 6.292315 6.091485 31 C 4.298892 5.074515 6.266521 7.069544 6.999808 32 C 3.846216 4.741544 6.100915 6.748957 6.949816 33 C 2.535997 3.520184 4.912526 5.455024 5.892136 34 H 2.714083 3.670247 5.103270 5.455655 6.125459 35 H 4.717354 5.612833 7.026066 7.609464 7.860860 36 O 5.655056 6.376446 7.514303 8.367870 8.144770 37 C 6.026703 6.600958 7.526614 8.474877 8.033441 38 O 5.018932 5.522110 6.294641 7.263430 6.823643 39 H 6.638115 7.012123 7.911745 8.910840 8.223323 40 H 6.746765 7.436659 8.303325 9.230332 8.883691 41 H 2.771373 3.121528 3.630868 4.563572 4.401611 42 H 2.823224 4.223466 4.855414 4.932727 6.355265 43 H 5.392093 6.586038 6.735223 6.668146 8.216584 44 H 7.059601 7.958378 7.672033 7.566131 8.988121 45 H 7.107604 7.581365 6.877841 6.810881 7.911707 46 H 5.521382 5.614757 4.684785 4.741129 5.534602 47 H 3.388874 2.877882 2.166237 3.042908 2.674397 48 H 4.018941 3.426019 2.135811 2.374644 2.720365 16 17 18 19 20 16 O 0.000000 17 N 2.280311 0.000000 18 C 2.772169 1.456348 0.000000 19 H 3.414566 2.114981 1.098331 0.000000 20 H 3.623950 2.100906 1.096059 1.782045 0.000000 21 H 2.304614 2.072519 1.089379 1.782897 1.789638 22 C 3.593879 1.450776 2.484504 2.789010 2.756985 23 C 4.132355 2.514943 3.822298 4.268599 4.037465 24 O 5.355328 3.615076 4.785257 5.143961 4.826843 25 H 4.342946 2.084264 2.620015 2.930511 2.446527 26 H 4.078705 2.119733 2.914504 2.797415 3.342698 27 H 5.598782 4.736645 6.163153 6.606725 6.478785 28 C 5.708983 4.999120 6.312155 7.041523 6.386566 29 C 5.615579 5.272228 6.459104 7.339104 6.474608 30 C 6.762430 6.315705 7.376610 8.299302 7.220838 31 C 7.807874 7.032787 8.092603 8.943409 7.842925 32 C 7.909541 6.871721 8.012060 8.739119 7.804167 33 C 6.912774 5.874446 7.130466 7.786005 7.075382 34 H 7.232192 6.004911 7.278159 7.800133 7.263009 35 H 8.868503 7.674272 8.775899 9.445611 8.508091 36 O 8.877102 8.150274 9.100351 9.994958 8.749317 37 C 8.590973 8.163176 9.025364 10.005315 8.683038 38 O 7.311809 7.107481 8.025158 9.024478 7.808588 39 H 8.742789 8.236205 8.944286 9.941088 8.487490 40 H 9.382682 9.111669 10.001249 10.993437 9.698293 41 H 4.919179 4.992187 6.143175 7.065135 6.266580 42 H 7.107301 6.984831 8.432410 8.978933 8.828378 43 H 8.660661 9.136349 10.542698 11.083503 11.081385 44 H 9.108252 10.131722 11.422312 11.966663 12.082578 45 H 7.720862 9.203492 10.315578 10.864773 11.061893 46 H 5.258126 6.863212 7.898308 8.477451 8.655194 47 H 2.746340 3.808712 4.868113 5.702303 5.378051 48 H 2.542603 4.063063 5.086210 5.661765 5.878852 21 22 23 24 25 21 H 0.000000 22 C 3.386169 0.000000 23 C 4.565108 1.523512 0.000000 24 O 5.627288 2.373559 1.225564 0.000000 25 H 3.631011 1.094236 2.106890 2.538581 0.000000 26 H 3.843450 1.102841 2.136381 2.748800 1.759598 27 H 6.736415 3.969460 2.508474 2.397417 4.581882 28 C 6.757290 4.506593 3.099914 3.065988 4.844680 29 C 6.719356 5.119087 3.941857 4.155808 5.405156 30 C 7.645792 6.113603 4.984778 4.997141 6.202126 31 C 8.507476 6.567957 5.358733 5.043488 6.520262 32 C 8.569980 6.150869 4.829706 4.254450 6.109669 33 C 7.713774 5.101287 3.666405 3.135228 5.239134 34 H 7.964541 5.026006 3.578049 2.784995 5.174153 35 H 9.406275 6.822643 5.530320 4.765826 6.685377 36 O 9.469530 7.747712 6.629484 6.303320 7.598750 37 C 9.236966 8.012946 7.018740 6.929472 7.906305 38 O 8.156110 7.103745 6.126670 6.243755 7.143624 39 H 9.141870 8.135859 7.302943 7.233389 7.906094 40 H 10.161726 8.998916 7.955639 7.874925 8.945499 41 H 6.240255 5.128631 4.126976 4.627017 5.537997 42 H 8.770273 6.551251 5.138875 5.140797 7.232373 43 H 10.676970 8.967231 7.693865 7.877091 9.772504 44 H 11.334438 10.277562 9.214848 9.654327 11.180418 45 H 10.020192 9.680701 8.910864 9.634310 10.634024 46 H 7.555510 7.503803 6.933509 7.831660 8.449082 47 H 4.668040 4.522093 4.073379 5.091079 5.257230 48 H 4.821798 4.835095 4.578002 5.669523 5.783662 26 27 28 29 30 26 H 0.000000 27 H 4.263069 0.000000 28 C 5.229485 2.130372 0.000000 29 C 6.000677 3.419202 1.412725 0.000000 30 C 7.044800 4.509698 2.382039 1.377533 0.000000 31 C 7.429380 4.725682 2.766513 2.425619 1.393922 32 C 6.871470 3.961744 2.449390 2.850708 2.421605 33 C 5.734233 2.556857 1.395435 2.435627 2.747100 34 H 5.473973 2.277293 2.142987 3.411768 3.831407 35 H 7.469069 4.640389 3.436148 3.935251 3.409590 36 O 8.651818 6.097492 4.123861 3.572429 2.263940 37 C 9.000816 6.678977 4.568068 3.594139 2.242196 38 O 8.100689 5.820798 3.704531 2.476300 1.375374 39 H 9.163932 7.308630 5.204271 4.222728 2.942371 40 H 9.975128 7.397997 5.317073 4.314338 3.017607 41 H 6.025186 3.811755 2.185480 1.084352 2.149477 42 H 6.887792 2.792562 3.209611 3.906809 4.789009 43 H 9.246477 5.498742 5.817423 6.086557 6.848280 44 H 10.556377 7.373219 7.610417 7.589906 8.403992 45 H 9.991746 7.655534 7.814535 7.584029 8.547479 46 H 7.876698 6.236640 6.344028 6.070750 7.197921 47 H 5.249899 4.401268 3.922460 3.491547 4.681571 48 H 5.239584 4.789784 5.033988 4.946689 6.239373 31 32 33 34 35 31 C 0.000000 32 C 1.379477 0.000000 33 C 2.374009 1.407251 0.000000 34 H 3.359820 2.155076 1.085060 0.000000 35 H 2.154202 1.084563 2.181993 2.505902 0.000000 36 O 1.373692 2.480536 3.697471 4.612451 2.805930 37 C 2.241580 3.596863 4.555951 5.582880 4.143382 38 O 2.263754 3.571735 4.106910 5.190432 4.417289 39 H 2.941433 4.223068 5.191037 6.188085 4.695103 40 H 3.016440 4.318873 5.306501 6.322140 4.784017 41 H 3.410003 3.934847 3.426066 4.316678 5.019366 42 H 5.094201 4.628449 3.654630 3.729847 5.300016 43 H 7.322982 7.130558 6.376054 6.535300 7.774172 44 H 9.150395 9.190488 8.433668 8.710161 9.951493 45 H 9.576954 9.783197 8.933688 9.318412 10.704108 46 H 8.356032 8.583597 7.635627 8.062874 9.591948 47 H 5.891789 6.188821 5.306075 5.879447 7.246918 48 H 7.359894 7.453757 6.370535 6.720800 8.467063 36 37 38 39 40 36 O 0.000000 37 C 1.433055 0.000000 38 O 2.321267 1.431665 0.000000 39 H 2.075131 1.097949 2.075003 0.000000 40 H 2.072512 1.095380 2.072105 1.805070 0.000000 41 H 4.412085 4.132701 2.793560 4.692681 4.765741 42 H 6.271450 6.722145 5.858709 7.641953 7.059956 43 H 8.268935 8.464407 7.562102 9.473157 8.495979 44 H 10.017605 9.915327 8.862478 10.870671 9.853866 45 H 10.479583 10.132777 8.874799 10.935192 10.183297 46 H 9.357334 8.968749 7.588052 9.619724 9.246875 47 H 6.935344 6.567976 5.177392 6.962641 7.191028 48 H 8.495573 8.228157 6.842586 8.676754 8.819004 41 42 43 44 45 41 H 0.000000 42 H 4.141707 0.000000 43 H 5.994428 2.842605 0.000000 44 H 7.175384 5.020406 2.485679 0.000000 45 H 6.865924 5.966857 4.314535 2.474195 0.000000 46 H 5.205278 5.403621 5.022597 4.308507 2.479138 47 H 2.567630 5.047662 6.437842 6.991273 5.915936 48 H 4.124297 5.345994 6.347839 6.582131 5.234865 46 47 48 46 H 0.000000 47 H 3.642823 0.000000 48 H 2.827152 1.749124 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.343930 1.587918 0.948470 2 6 0 1.965070 0.465216 0.182522 3 6 0 3.252199 -0.173832 0.265538 4 6 0 4.393356 0.012102 1.063499 5 6 0 5.496146 -0.809555 0.864469 6 6 0 5.484378 -1.817775 -0.120364 7 6 0 4.371152 -2.024164 -0.928488 8 6 0 3.263668 -1.196130 -0.726264 9 7 0 2.041930 -1.159424 -1.375657 10 6 0 1.270010 -0.157831 -0.815302 11 6 0 -0.140399 0.126246 -1.227214 12 7 0 -0.559572 1.458387 -0.694416 13 6 0 0.382113 2.353619 0.024588 14 1 0 1.004482 2.877026 -0.720777 15 6 0 -0.341196 3.442913 0.837939 16 8 0 0.186358 3.914884 1.839530 17 7 0 -1.552266 3.850871 0.365452 18 6 0 -2.256690 4.941364 1.025421 19 1 0 -2.236050 5.851741 0.411320 20 1 0 -3.301810 4.661040 1.200036 21 1 0 -1.761333 5.139352 1.975247 22 6 0 -2.061187 3.406341 -0.918348 23 6 0 -1.631486 2.008082 -1.344165 24 8 0 -2.247912 1.444252 -2.240893 25 1 0 -3.154772 3.389212 -0.884749 26 1 0 -1.784859 4.104429 -1.726169 27 1 0 -0.206900 0.189078 -2.321009 28 6 0 -1.090106 -0.992330 -0.783899 29 6 0 -1.111162 -1.398932 0.568884 30 6 0 -1.962776 -2.428394 0.904377 31 6 0 -2.765729 -3.064505 -0.040952 32 6 0 -2.757935 -2.688363 -1.368134 33 6 0 -1.902784 -1.628590 -1.723031 34 1 0 -1.900655 -1.272105 -2.747857 35 1 0 -3.389507 -3.180669 -2.099591 36 8 0 -3.491356 -4.062929 0.562079 37 6 0 -3.180589 -3.987913 1.959020 38 8 0 -2.154522 -3.005650 2.137934 39 1 0 -4.077191 -3.687706 2.517117 40 1 0 -2.816825 -4.962083 2.303296 41 1 0 -0.475712 -0.930967 1.312545 42 1 0 1.729771 -1.808505 -2.081495 43 1 0 4.364513 -2.800726 -1.689020 44 1 0 6.361280 -2.445677 -0.251848 45 1 0 6.383501 -0.675951 1.477087 46 1 0 4.411510 0.785053 1.827578 47 1 0 0.796871 1.237268 1.834097 48 1 0 2.082590 2.303984 1.315947 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1650732 0.1525114 0.0962423 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2728.6181865454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 473 RedAO= T EigKep= 3.44D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/385260/Gau-25353.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.001659 -0.000337 0.013286 Ang= -1.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -1314.94055843 A.U. after 12 cycles NFock= 12 Conv=0.40D-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 -0.000315826 -0.000265436 -0.000198938 2 6 0.000193546 0.000581548 0.000091375 3 6 0.000190938 -0.000002788 -0.000308967 4 6 -0.000035136 0.000101665 0.000061664 5 6 0.000040766 -0.000038204 0.000075307 6 6 0.000065858 0.000028286 -0.000050381 7 6 -0.000044707 -0.000094801 -0.000002676 8 6 -0.000437045 -0.000028499 0.000250046 9 7 0.000395668 -0.000033425 -0.000737136 10 6 -0.000713423 -0.000529078 0.000444151 11 6 0.000051518 -0.000132036 0.000492102 12 7 0.000074208 0.000115552 -0.000163811 13 6 0.000237599 0.000203230 -0.000137853 14 1 -0.000051592 0.000052620 -0.000099211 15 6 0.000872109 0.000209128 -0.000251224 16 8 -0.000381615 -0.000226096 0.000440275 17 7 -0.000145363 0.000125541 0.000030781 18 6 -0.000145735 -0.000084802 -0.000046913 19 1 0.000002249 -0.000031594 -0.000050302 20 1 -0.000022331 -0.000015192 0.000044058 21 1 0.000004653 -0.000052857 -0.000002297 22 6 -0.000038524 -0.000153886 0.000169309 23 6 -0.000384907 -0.000104582 -0.000091005 24 8 0.000190533 -0.000029193 -0.000148932 25 1 -0.000063579 0.000067551 -0.000006556 26 1 0.000019223 0.000081962 -0.000054026 27 1 -0.000028598 0.000080423 0.000030797 28 6 0.000516437 0.000101238 -0.000186060 29 6 -0.000184695 -0.000004628 0.000120358 30 6 0.000186140 0.000038013 -0.000135069 31 6 -0.000223429 -0.000049706 0.000014871 32 6 -0.000132519 0.000110026 0.000162111 33 6 -0.000076446 -0.000138483 -0.000176304 34 1 0.000020933 0.000008329 0.000104281 35 1 -0.000010118 0.000013510 -0.000018040 36 8 0.000038441 -0.000080753 0.000041155 37 6 0.000061157 0.000057126 -0.000059335 38 8 0.000002490 -0.000054080 0.000142629 39 1 -0.000039419 -0.000001699 -0.000040405 40 1 -0.000016315 0.000011311 -0.000020302 41 1 0.000068136 0.000042839 0.000017569 42 1 -0.000001758 0.000164084 0.000183443 43 1 0.000026450 -0.000004341 0.000018352 44 1 -0.000021028 -0.000006838 0.000037007 45 1 0.000005517 0.000013752 -0.000007779 46 1 0.000010743 -0.000024325 -0.000009139 47 1 0.000066183 0.000023767 0.000069684 48 1 0.000172614 -0.000044178 -0.000038664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000872109 RMS 0.000196251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000567029 RMS 0.000092745 Search for a local minimum. Step number 22 out of a maximum of 288 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 19 20 21 22 DE= -6.73D-05 DEPred=-3.36D-05 R= 2.00D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 5.0454D+00 4.7457D-01 Trust test= 2.00D+00 RLast= 1.58D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00107 0.00175 0.00250 0.00608 0.00821 Eigenvalues --- 0.00924 0.01177 0.01387 0.01426 0.01601 Eigenvalues --- 0.01845 0.01903 0.02234 0.02509 0.02543 Eigenvalues --- 0.02684 0.02732 0.02802 0.02810 0.02812 Eigenvalues --- 0.02815 0.02820 0.02825 0.02836 0.02861 Eigenvalues --- 0.02865 0.02865 0.02868 0.02875 0.02984 Eigenvalues --- 0.03059 0.03114 0.03607 0.03867 0.04172 Eigenvalues --- 0.04896 0.05574 0.05699 0.06109 0.06269 Eigenvalues --- 0.06618 0.06731 0.06976 0.07445 0.07540 Eigenvalues --- 0.07810 0.09278 0.09900 0.09971 0.10452 Eigenvalues --- 0.11803 0.11939 0.12069 0.15748 0.15851 Eigenvalues --- 0.15939 0.15975 0.15998 0.15999 0.16001 Eigenvalues --- 0.16002 0.16020 0.16077 0.16311 0.17870 Eigenvalues --- 0.19613 0.19747 0.20617 0.21630 0.22007 Eigenvalues --- 0.22452 0.22590 0.22899 0.23341 0.23621 Eigenvalues --- 0.23783 0.24189 0.24435 0.24628 0.24690 Eigenvalues --- 0.24809 0.24983 0.25183 0.25697 0.27914 Eigenvalues --- 0.28237 0.28677 0.30316 0.30416 0.30724 Eigenvalues --- 0.31566 0.31689 0.31745 0.31828 0.31918 Eigenvalues --- 0.32092 0.32137 0.32181 0.32214 0.32562 Eigenvalues --- 0.32753 0.32788 0.33235 0.33252 0.33310 Eigenvalues --- 0.33347 0.33383 0.33436 0.33520 0.34323 Eigenvalues --- 0.35939 0.37113 0.37741 0.38054 0.39630 Eigenvalues --- 0.41289 0.44490 0.45738 0.48771 0.49866 Eigenvalues --- 0.50436 0.50603 0.51046 0.51201 0.52931 Eigenvalues --- 0.53767 0.54281 0.55763 0.55892 0.56716 Eigenvalues --- 0.56850 0.57044 0.57214 0.59095 0.63000 Eigenvalues --- 0.73797 1.00025 1.00826 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.94928169D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57725 -0.76811 0.10296 0.06446 0.02344 Iteration 1 RMS(Cart)= 0.01787099 RMS(Int)= 0.00011270 Iteration 2 RMS(Cart)= 0.00017452 RMS(Int)= 0.00000960 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82383 0.00000 -0.00034 0.00030 -0.00004 2.82379 R2 2.90609 -0.00014 -0.00133 -0.00017 -0.00149 2.90460 R3 2.07575 0.00003 -0.00027 0.00006 -0.00021 2.07554 R4 2.06440 0.00017 0.00030 0.00002 0.00032 2.06471 R5 2.72014 0.00004 0.00009 0.00009 0.00017 2.72031 R6 2.58205 0.00044 0.00022 -0.00011 0.00011 2.58216 R7 2.65475 0.00002 -0.00005 0.00003 -0.00002 2.65473 R8 2.69171 0.00021 -0.00022 0.00008 -0.00014 2.69157 R9 2.62589 0.00008 0.00015 -0.00002 0.00013 2.62601 R10 2.05416 0.00000 -0.00006 0.00003 -0.00003 2.05413 R11 2.66347 0.00000 0.00000 0.00001 0.00001 2.66348 R12 2.05325 0.00001 -0.00007 0.00005 -0.00002 2.05322 R13 2.62864 0.00005 0.00009 -0.00005 0.00004 2.62869 R14 2.05321 0.00002 -0.00005 0.00006 0.00001 2.05322 R15 2.64092 0.00006 0.00018 0.00000 0.00019 2.64111 R16 2.05407 0.00000 -0.00007 0.00004 -0.00003 2.05405 R17 2.61555 -0.00025 0.00013 -0.00003 0.00011 2.61566 R18 2.61374 -0.00040 0.00036 0.00008 0.00045 2.61419 R19 1.90568 0.00004 -0.00020 0.00023 0.00003 1.90571 R20 2.82805 -0.00028 -0.00026 -0.00046 -0.00071 2.82734 R21 2.82461 0.00038 0.00087 0.00087 0.00174 2.82635 R22 2.07419 -0.00006 -0.00024 -0.00010 -0.00034 2.07385 R23 2.89670 -0.00008 -0.00019 0.00017 -0.00001 2.89669 R24 2.80621 0.00019 0.00044 0.00031 0.00072 2.80693 R25 2.58647 0.00021 0.00054 -0.00045 0.00010 2.58656 R26 2.08459 -0.00002 -0.00005 0.00013 0.00008 2.08466 R27 2.90998 -0.00011 0.00035 -0.00039 -0.00005 2.90993 R28 2.31771 -0.00057 -0.00017 -0.00020 -0.00037 2.31734 R29 2.57472 0.00042 0.00053 -0.00051 0.00001 2.57474 R30 2.75210 -0.00004 0.00022 -0.00012 0.00009 2.75219 R31 2.74157 0.00004 -0.00010 0.00033 0.00023 2.74180 R32 2.07554 0.00006 -0.00030 0.00015 -0.00015 2.07539 R33 2.07125 0.00001 0.00012 -0.00009 0.00003 2.07128 R34 2.05863 -0.00003 -0.00013 0.00020 0.00008 2.05870 R35 2.87902 -0.00017 -0.00022 0.00035 0.00015 2.87917 R36 2.06781 0.00009 0.00004 0.00005 0.00008 2.06789 R37 2.08407 -0.00004 -0.00037 0.00023 -0.00014 2.08393 R38 2.31598 -0.00021 0.00016 -0.00003 0.00013 2.31611 R39 2.66966 0.00003 0.00024 0.00014 0.00038 2.67004 R40 2.63699 0.00022 0.00010 0.00020 0.00030 2.63729 R41 2.60316 -0.00005 0.00000 -0.00010 -0.00010 2.60306 R42 2.04913 0.00007 0.00003 0.00006 0.00010 2.04922 R43 2.63413 0.00016 0.00025 0.00003 0.00027 2.63440 R44 2.59908 0.00000 0.00006 0.00003 0.00009 2.59917 R45 2.60683 -0.00006 -0.00011 0.00003 -0.00008 2.60675 R46 2.59590 -0.00003 -0.00002 -0.00001 -0.00003 2.59587 R47 2.65932 0.00020 0.00023 0.00004 0.00027 2.65959 R48 2.04953 0.00000 -0.00008 0.00007 -0.00001 2.04952 R49 2.05047 -0.00005 -0.00028 -0.00001 -0.00028 2.05018 R50 2.70808 0.00005 0.00003 -0.00003 0.00000 2.70809 R51 2.70546 -0.00005 -0.00010 -0.00003 -0.00013 2.70533 R52 2.07482 0.00003 0.00000 0.00016 0.00016 2.07498 R53 2.06997 -0.00002 -0.00016 -0.00004 -0.00021 2.06976 A1 1.90300 0.00008 -0.00116 0.00116 -0.00001 1.90299 A2 1.96108 -0.00011 0.00081 -0.00066 0.00015 1.96122 A3 1.96474 -0.00003 0.00011 -0.00032 -0.00020 1.96454 A4 1.90904 0.00006 0.00121 -0.00036 0.00086 1.90990 A5 1.87404 0.00000 -0.00010 0.00014 0.00004 1.87408 A6 1.84916 0.00001 -0.00084 0.00002 -0.00081 1.84835 A7 2.31269 -0.00002 0.00035 0.00010 0.00047 2.31315 A8 2.10072 0.00009 -0.00054 -0.00003 -0.00058 2.10014 A9 1.86978 -0.00006 0.00019 -0.00007 0.00011 1.86989 A10 2.34669 0.00013 -0.00028 0.00012 -0.00015 2.34654 A11 1.86051 -0.00010 -0.00006 -0.00005 -0.00011 1.86040 A12 2.07597 -0.00002 0.00033 -0.00008 0.00026 2.07622 A13 2.07722 0.00001 -0.00010 0.00002 -0.00008 2.07714 A14 2.10243 0.00000 0.00011 -0.00004 0.00007 2.10250 A15 2.10353 -0.00002 -0.00001 0.00002 0.00001 2.10354 A16 2.11348 0.00001 -0.00016 0.00004 -0.00012 2.11336 A17 2.08826 -0.00002 0.00008 -0.00001 0.00007 2.08833 A18 2.08145 0.00001 0.00008 -0.00004 0.00005 2.08150 A19 2.11619 0.00003 0.00018 -0.00004 0.00014 2.11633 A20 2.08428 0.00002 0.00003 0.00003 0.00006 2.08433 A21 2.08272 -0.00005 -0.00021 0.00002 -0.00019 2.08252 A22 2.05130 0.00000 -0.00005 0.00003 -0.00002 2.05128 A23 2.11458 -0.00003 -0.00013 0.00000 -0.00013 2.11445 A24 2.11730 0.00003 0.00018 -0.00003 0.00015 2.11745 A25 2.13221 -0.00002 -0.00020 0.00002 -0.00018 2.13203 A26 1.87607 0.00002 0.00014 0.00011 0.00026 1.87632 A27 2.27488 0.00000 0.00006 -0.00014 -0.00009 2.27479 A28 1.89838 0.00021 0.00000 -0.00018 -0.00020 1.89818 A29 2.19514 -0.00016 -0.00028 -0.00027 -0.00059 2.19455 A30 2.18573 -0.00006 -0.00027 -0.00021 -0.00052 2.18521 A31 1.92002 -0.00007 -0.00028 0.00018 -0.00009 1.91993 A32 2.20665 -0.00011 -0.00084 -0.00003 -0.00087 2.20578 A33 2.15547 0.00018 0.00116 -0.00009 0.00108 2.15655 A34 1.91279 0.00000 -0.00007 -0.00018 -0.00027 1.91251 A35 1.92011 0.00001 -0.00021 0.00011 -0.00011 1.92000 A36 1.94527 0.00002 0.00138 0.00067 0.00207 1.94734 A37 1.86210 0.00000 -0.00059 -0.00067 -0.00126 1.86085 A38 1.95360 -0.00006 -0.00020 -0.00034 -0.00053 1.95307 A39 1.86757 0.00003 -0.00041 0.00036 -0.00005 1.86752 A40 2.13180 0.00007 -0.00078 0.00152 0.00071 2.13251 A41 1.99144 -0.00006 0.00034 0.00063 0.00099 1.99243 A42 2.07644 -0.00001 -0.00165 -0.00133 -0.00300 2.07344 A43 1.96853 -0.00008 -0.00063 0.00098 0.00034 1.96887 A44 1.86431 0.00003 0.00046 0.00055 0.00101 1.86531 A45 1.90569 0.00001 0.00070 0.00033 0.00105 1.90674 A46 1.89300 0.00000 0.00037 -0.00049 -0.00011 1.89289 A47 1.96527 0.00008 -0.00097 -0.00157 -0.00257 1.96270 A48 1.86112 -0.00003 0.00020 0.00026 0.00046 1.86158 A49 2.09614 -0.00014 0.00039 0.00128 0.00170 2.09784 A50 2.03326 -0.00018 -0.00102 -0.00133 -0.00241 2.03085 A51 2.15353 0.00033 0.00058 0.00005 0.00065 2.15419 A52 2.09092 0.00027 0.00076 0.00001 0.00081 2.09174 A53 2.12578 0.00008 0.00003 0.00026 0.00029 2.12607 A54 2.04966 -0.00035 -0.00031 0.00066 0.00040 2.05006 A55 1.93712 0.00001 -0.00076 0.00061 -0.00015 1.93696 A56 1.91973 -0.00007 0.00050 -0.00003 0.00047 1.92021 A57 1.88732 -0.00002 -0.00040 0.00003 -0.00037 1.88695 A58 1.89545 0.00003 0.00051 -0.00015 0.00036 1.89581 A59 1.90531 -0.00001 0.00038 0.00009 0.00047 1.90578 A60 1.91895 0.00005 -0.00023 -0.00056 -0.00079 1.91815 A61 2.01485 0.00005 0.00052 -0.00052 0.00000 2.01486 A62 1.90520 0.00000 -0.00069 0.00045 -0.00023 1.90497 A63 1.94587 -0.00010 0.00021 0.00009 0.00029 1.94616 A64 1.85052 -0.00003 -0.00092 0.00009 -0.00082 1.84970 A65 1.88131 0.00007 0.00050 0.00012 0.00062 1.88194 A66 1.85752 0.00001 0.00031 -0.00021 0.00010 1.85762 A67 2.04520 -0.00004 -0.00016 -0.00053 -0.00070 2.04449 A68 2.16095 0.00006 0.00059 0.00024 0.00084 2.16179 A69 2.07702 -0.00002 -0.00042 0.00029 -0.00013 2.07689 A70 2.09001 0.00021 0.00098 -0.00013 0.00084 2.09085 A71 2.09314 -0.00011 -0.00086 0.00029 -0.00057 2.09257 A72 2.09964 -0.00009 -0.00008 -0.00011 -0.00019 2.09945 A73 2.04600 0.00005 0.00002 0.00008 0.00010 2.04610 A74 2.12207 0.00002 0.00004 0.00006 0.00010 2.12217 A75 2.11505 -0.00007 -0.00006 -0.00015 -0.00021 2.11484 A76 2.13174 0.00004 -0.00005 0.00007 0.00001 2.13176 A77 2.23735 -0.00001 0.00011 0.00001 0.00012 2.23747 A78 1.91390 -0.00003 -0.00007 -0.00009 -0.00016 1.91374 A79 2.12326 0.00001 0.00014 -0.00011 0.00003 2.12329 A80 1.91585 -0.00002 -0.00013 0.00003 -0.00010 1.91575 A81 2.24402 0.00002 -0.00002 0.00007 0.00005 2.24407 A82 2.03914 -0.00004 -0.00013 0.00014 0.00001 2.03915 A83 2.11975 0.00002 -0.00015 0.00005 -0.00010 2.11965 A84 2.12424 0.00003 0.00029 -0.00019 0.00010 2.12434 A85 2.12651 0.00004 0.00010 -0.00006 0.00004 2.12654 A86 2.07682 0.00003 -0.00004 -0.00013 -0.00016 2.07665 A87 2.07922 -0.00007 -0.00006 0.00020 0.00014 2.07936 A88 1.84973 0.00001 -0.00002 -0.00021 -0.00024 1.84949 A89 1.88931 0.00001 -0.00011 -0.00003 -0.00015 1.88916 A90 1.90999 -0.00001 0.00007 -0.00005 0.00002 1.91000 A91 1.90905 -0.00001 0.00002 -0.00013 -0.00010 1.90895 A92 1.91149 0.00001 0.00007 0.00007 0.00014 1.91163 A93 1.91017 -0.00001 -0.00007 0.00008 0.00001 1.91017 A94 1.93328 0.00001 0.00002 0.00006 0.00009 1.93337 A95 1.85021 0.00003 -0.00006 -0.00016 -0.00022 1.84999 D1 2.59292 -0.00003 -0.00624 -0.00021 -0.00644 2.58648 D2 -0.55163 0.00000 -0.00542 -0.00037 -0.00579 -0.55742 D3 -1.57087 0.00002 -0.00498 -0.00029 -0.00527 -1.57614 D4 1.56776 0.00006 -0.00416 -0.00045 -0.00461 1.56315 D5 0.51520 -0.00007 -0.00540 -0.00096 -0.00636 0.50884 D6 -2.62935 -0.00003 -0.00458 -0.00112 -0.00571 -2.63506 D7 0.86722 -0.00008 0.00486 -0.00445 0.00040 0.86762 D8 -1.21085 -0.00005 0.00447 -0.00477 -0.00032 -1.21117 D9 3.06609 -0.00003 0.00366 -0.00553 -0.00191 3.06418 D10 -1.28352 -0.00004 0.00382 -0.00415 -0.00033 -1.28385 D11 2.92159 0.00000 0.00343 -0.00448 -0.00104 2.92055 D12 0.91535 0.00002 0.00262 -0.00523 -0.00263 0.91271 D13 3.00062 -0.00007 0.00424 -0.00407 0.00017 3.00079 D14 0.92255 -0.00004 0.00385 -0.00440 -0.00054 0.92201 D15 -1.08370 -0.00002 0.00304 -0.00515 -0.00213 -1.08583 D16 -0.01350 0.00007 -0.00027 0.00015 -0.00012 -0.01362 D17 3.13496 0.00003 0.00016 0.00034 0.00050 3.13546 D18 3.13076 0.00003 -0.00100 0.00029 -0.00071 3.13005 D19 -0.00396 0.00000 -0.00058 0.00048 -0.00009 -0.00406 D20 -3.14006 -0.00005 -0.00058 -0.00128 -0.00185 3.14127 D21 -0.04659 -0.00007 0.00081 0.00023 0.00104 -0.04556 D22 -0.00075 -0.00002 0.00006 -0.00140 -0.00134 -0.00209 D23 3.09272 -0.00004 0.00145 0.00010 0.00154 3.09426 D24 -3.13813 -0.00003 0.00019 -0.00003 0.00016 -3.13796 D25 0.00730 -0.00003 0.00025 0.00006 0.00031 0.00761 D26 -0.00405 0.00001 -0.00028 -0.00024 -0.00052 -0.00457 D27 3.14138 0.00000 -0.00022 -0.00014 -0.00036 3.14101 D28 3.14043 0.00001 0.00009 0.00006 0.00015 3.14058 D29 0.00717 0.00002 0.00087 0.00060 0.00148 0.00864 D30 0.00444 -0.00002 0.00044 0.00021 0.00065 0.00509 D31 -3.12883 -0.00001 0.00123 0.00075 0.00198 -3.12684 D32 0.00091 0.00000 -0.00002 0.00007 0.00005 0.00096 D33 -3.13963 0.00000 -0.00002 0.00002 0.00000 -3.13963 D34 3.13866 0.00001 -0.00007 -0.00003 -0.00010 3.13856 D35 -0.00188 0.00001 -0.00008 -0.00007 -0.00015 -0.00202 D36 0.00214 0.00000 0.00017 0.00014 0.00031 0.00245 D37 -3.14013 0.00001 0.00031 0.00003 0.00035 -3.13978 D38 -3.14050 0.00000 0.00017 0.00019 0.00036 -3.14014 D39 0.00042 0.00001 0.00032 0.00008 0.00039 0.00081 D40 -0.00182 -0.00001 -0.00001 -0.00017 -0.00019 -0.00201 D41 3.13922 0.00001 -0.00013 -0.00006 -0.00019 3.13902 D42 3.14044 -0.00002 -0.00016 -0.00006 -0.00022 3.14022 D43 -0.00171 0.00000 -0.00028 0.00005 -0.00022 -0.00193 D44 -0.00147 0.00002 -0.00029 0.00000 -0.00029 -0.00176 D45 3.12971 0.00001 -0.00127 -0.00068 -0.00196 3.12775 D46 3.14068 0.00000 -0.00017 -0.00012 -0.00029 3.14039 D47 -0.01133 0.00000 -0.00115 -0.00080 -0.00195 -0.01328 D48 -0.00775 -0.00003 -0.00085 -0.00146 -0.00232 -0.01007 D49 -3.05787 0.00009 0.00554 0.00620 0.01174 -3.04613 D50 -3.14010 -0.00002 0.00002 -0.00086 -0.00084 -3.14093 D51 0.09297 0.00010 0.00641 0.00681 0.01322 0.10619 D52 0.00537 0.00003 0.00050 0.00182 0.00232 0.00769 D53 -3.08979 0.00006 -0.00076 0.00036 -0.00041 -3.09020 D54 3.05610 -0.00010 -0.00585 -0.00580 -0.01165 3.04446 D55 -0.03906 -0.00007 -0.00711 -0.00725 -0.01437 -0.05343 D56 0.30405 0.00003 0.00426 0.00394 0.00820 0.31225 D57 2.34623 0.00004 0.00338 0.00308 0.00645 2.35268 D58 -1.86828 0.00009 0.00360 0.00402 0.00762 -1.86066 D59 -2.89177 0.00000 0.00577 0.00564 0.01142 -2.88036 D60 -0.84959 0.00000 0.00488 0.00479 0.00966 -0.83993 D61 1.21908 0.00006 0.00510 0.00573 0.01084 1.22992 D62 0.08360 -0.00006 -0.00486 -0.00876 -0.01363 0.06998 D63 2.79233 -0.00007 -0.01040 -0.00712 -0.01754 2.77480 D64 -1.99470 -0.00007 -0.00423 -0.00840 -0.01263 -2.00733 D65 0.71403 -0.00008 -0.00976 -0.00677 -0.01654 0.69749 D66 2.25108 -0.00008 -0.00327 -0.00826 -0.01153 2.23955 D67 -1.32337 -0.00009 -0.00881 -0.00663 -0.01544 -1.33881 D68 0.92602 -0.00004 -0.00980 -0.01026 -0.02007 0.90595 D69 -2.18532 -0.00006 -0.01134 -0.01195 -0.02330 -2.20862 D70 -1.22320 -0.00001 -0.01058 -0.01028 -0.02085 -1.24405 D71 1.94864 -0.00004 -0.01212 -0.01196 -0.02408 1.92456 D72 3.02589 0.00000 -0.00951 -0.00951 -0.01902 3.00686 D73 -0.08546 -0.00002 -0.01105 -0.01120 -0.02225 -0.10771 D74 -0.67165 0.00006 0.00050 0.00965 0.01015 -0.66150 D75 1.38967 0.00005 0.00093 0.01060 0.01154 1.40121 D76 -2.83810 0.00005 0.00083 0.00967 0.01051 -2.82759 D77 2.92295 0.00008 0.00582 0.00743 0.01324 2.93619 D78 -1.29891 0.00007 0.00624 0.00839 0.01463 -1.28429 D79 0.75650 0.00007 0.00615 0.00746 0.01360 0.77010 D80 -3.07371 -0.00003 0.00285 -0.00284 0.00003 -3.07368 D81 0.06094 -0.00006 0.00308 -0.00289 0.00021 0.06115 D82 -0.35016 -0.00001 -0.00229 -0.00052 -0.00279 -0.35295 D83 2.78449 -0.00005 -0.00205 -0.00057 -0.00261 2.78188 D84 0.45806 -0.00003 -0.00478 -0.01133 -0.01610 0.44196 D85 -2.70713 0.00002 -0.00735 -0.01125 -0.01858 -2.72571 D86 2.65880 -0.00007 -0.00579 -0.01095 -0.01673 2.64206 D87 -0.50639 -0.00002 -0.00835 -0.01087 -0.01921 -0.52560 D88 -1.55025 -0.00005 -0.00576 -0.01227 -0.01804 -1.56828 D89 1.56775 0.00000 -0.00832 -0.01220 -0.02051 1.54724 D90 -3.06792 0.00009 0.00329 0.00220 0.00547 -3.06245 D91 -0.12741 0.00002 0.00683 0.00776 0.01458 -0.11283 D92 0.04922 0.00013 0.00063 0.00229 0.00292 0.05214 D93 2.98973 0.00006 0.00417 0.00786 0.01203 3.00176 D94 1.88106 -0.00001 0.01058 0.00656 0.01714 1.89820 D95 -2.30410 -0.00001 0.01105 0.00675 0.01779 -2.28631 D96 -0.20834 0.00001 0.01082 0.00607 0.01688 -0.19146 D97 -1.06808 0.00002 0.00716 0.00127 0.00843 -1.05964 D98 1.02994 0.00001 0.00763 0.00146 0.00909 1.03904 D99 3.12570 0.00003 0.00740 0.00078 0.00818 3.13388 D100 0.54835 0.00002 -0.00277 -0.00080 -0.00359 0.54476 D101 2.63006 0.00002 -0.00412 -0.00070 -0.00483 2.62523 D102 -1.60595 -0.00004 -0.00404 -0.00063 -0.00468 -1.61063 D103 -2.78979 0.00001 0.00080 0.00457 0.00536 -2.78443 D104 -0.70808 0.00001 -0.00055 0.00467 0.00412 -0.70396 D105 1.33909 -0.00004 -0.00047 0.00474 0.00427 1.34336 D106 -0.29754 0.00002 0.00037 -0.00287 -0.00250 -0.30004 D107 2.85065 0.00005 0.00013 -0.00283 -0.00268 2.84797 D108 -2.40913 0.00001 0.00158 -0.00319 -0.00161 -2.41074 D109 0.73906 0.00005 0.00135 -0.00314 -0.00179 0.73727 D110 1.89042 -0.00002 0.00143 -0.00304 -0.00161 1.88881 D111 -1.24457 0.00002 0.00120 -0.00299 -0.00179 -1.24636 D112 -3.11719 -0.00005 -0.00188 -0.00195 -0.00383 -3.12103 D113 0.01122 -0.00004 -0.00221 -0.00250 -0.00471 0.00651 D114 -0.00596 -0.00002 -0.00035 -0.00025 -0.00060 -0.00656 D115 3.12245 -0.00002 -0.00068 -0.00080 -0.00148 3.12097 D116 3.10580 0.00006 0.00208 0.00193 0.00401 3.10980 D117 -0.07464 0.00007 0.00236 0.00206 0.00442 -0.07022 D118 -0.00538 0.00003 0.00052 0.00023 0.00075 -0.00463 D119 3.09738 0.00004 0.00079 0.00036 0.00116 3.09853 D120 0.01297 0.00000 -0.00003 0.00008 0.00005 0.01302 D121 3.13108 0.00001 -0.00065 -0.00059 -0.00124 3.12984 D122 -3.11550 -0.00001 0.00030 0.00062 0.00092 -3.11458 D123 0.00261 0.00000 -0.00032 -0.00004 -0.00037 0.00224 D124 -0.00880 0.00002 0.00026 0.00014 0.00040 -0.00840 D125 3.12259 0.00001 -0.00039 -0.00054 -0.00092 3.12167 D126 -3.13079 0.00002 0.00078 0.00069 0.00147 -3.12932 D127 0.00060 0.00001 0.00013 0.00002 0.00015 0.00075 D128 3.10110 -0.00004 -0.00157 -0.00183 -0.00340 3.09770 D129 -0.06161 -0.00004 -0.00213 -0.00242 -0.00455 -0.06617 D130 -0.00278 -0.00002 -0.00010 -0.00016 -0.00026 -0.00305 D131 -3.13352 -0.00001 -0.00094 -0.00042 -0.00136 -3.13489 D132 -3.13210 -0.00001 0.00068 0.00065 0.00133 -3.13077 D133 0.02035 0.00000 -0.00016 0.00039 0.00023 0.02058 D134 0.06061 0.00002 0.00192 0.00239 0.00432 0.06493 D135 -3.09209 0.00001 0.00122 0.00166 0.00288 -3.08921 D136 0.00968 -0.00001 -0.00028 -0.00002 -0.00030 0.00938 D137 -3.09302 -0.00002 -0.00056 -0.00014 -0.00070 -3.09373 D138 3.14039 -0.00002 0.00055 0.00024 0.00080 3.14119 D139 0.03769 -0.00003 0.00028 0.00012 0.00039 0.03808 D140 -0.09808 -0.00005 -0.00322 -0.00387 -0.00710 -0.10518 D141 1.98416 -0.00003 -0.00317 -0.00384 -0.00701 1.97715 D142 -2.17819 -0.00003 -0.00308 -0.00388 -0.00696 -2.18515 D143 0.09845 0.00005 0.00330 0.00389 0.00718 0.10563 D144 -1.98285 0.00005 0.00324 0.00393 0.00717 -1.97567 D145 2.17784 0.00004 0.00321 0.00376 0.00698 2.18482 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.077256 0.001800 NO RMS Displacement 0.017879 0.001200 NO Predicted change in Energy=-1.285654D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038097 1.621109 0.540636 2 6 0 0.005823 0.753788 1.756660 3 6 0 1.090648 0.282607 2.577259 4 6 0 2.486487 0.438328 2.547073 5 6 0 3.254906 -0.179881 3.526058 6 6 0 2.656170 -0.955361 4.539320 7 6 0 1.277412 -1.131592 4.593724 8 6 0 0.507176 -0.509032 3.607575 9 7 0 -0.861526 -0.517494 3.401537 10 6 0 -1.148502 0.251350 2.287881 11 6 0 -2.538564 0.519753 1.803947 12 7 0 -2.488578 1.058248 0.409508 13 6 0 -1.215347 1.183091 -0.345217 14 1 0 -0.955157 0.193405 -0.757258 15 6 0 -1.333602 2.142978 -1.543475 16 8 0 -0.350453 2.760245 -1.938660 17 7 0 -2.559641 2.228142 -2.131658 18 6 0 -2.733759 3.036142 -3.330786 19 1 0 -2.889768 2.401449 -4.213385 20 1 0 -3.601678 3.695643 -3.216112 21 1 0 -1.832107 3.630989 -3.472270 22 6 0 -3.655014 1.358285 -1.746153 23 6 0 -3.657460 0.915710 -0.288258 24 8 0 -4.686094 0.451724 0.190078 25 1 0 -4.602370 1.882946 -1.903303 26 1 0 -3.692157 0.452466 -2.374016 27 1 0 -3.107766 -0.417416 1.758280 28 6 0 -3.294326 1.457404 2.752259 29 6 0 -2.711748 2.685846 3.136824 30 6 0 -3.425912 3.476101 4.010278 31 6 0 -4.665870 3.088978 4.516305 32 6 0 -5.251486 1.891936 4.159962 33 6 0 -4.539407 1.080141 3.257362 34 1 0 -4.985433 0.151610 2.916891 35 1 0 -6.219143 1.596902 4.550937 36 8 0 -5.136447 4.049763 5.377949 37 6 0 -4.181969 5.117904 5.336688 38 8 0 -3.071621 4.696036 4.537549 39 1 0 -4.644914 6.004245 4.883083 40 1 0 -3.837423 5.336762 6.353057 41 1 0 -1.737211 2.991209 2.772187 42 1 0 -1.546979 -0.930891 4.014921 43 1 0 0.817708 -1.731957 5.374561 44 1 0 3.282745 -1.425323 5.292354 45 1 0 4.335251 -0.064875 3.513720 46 1 0 2.957618 1.036670 1.771448 47 1 0 -0.144701 2.685438 0.789955 48 1 0 0.870012 1.544305 -0.062034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494285 0.000000 3 C 2.685793 1.439527 0.000000 4 C 3.434862 2.622586 1.404823 0.000000 5 C 4.795849 3.815631 2.407930 1.389627 0.000000 6 C 5.466877 4.205797 2.798769 2.437255 1.409451 7 C 5.073011 3.636004 2.470015 2.848736 2.440522 8 C 3.773716 2.296074 1.424318 2.437176 2.768574 9 N 3.665570 2.252570 2.265078 3.585094 4.132130 10 C 2.482358 1.366421 2.257987 3.649012 4.594458 11 C 3.010195 2.555565 3.718255 5.080354 6.084360 12 N 2.517710 2.851238 4.255775 5.450207 6.650824 13 C 1.537047 2.468491 3.830059 4.756426 6.068577 14 H 2.136321 2.749054 3.913090 4.777394 6.017538 15 C 2.508825 3.822931 5.130148 5.850769 7.221513 16 O 2.746290 4.219975 5.348736 5.793213 7.176774 17 N 3.723953 4.886138 6.267664 7.110370 8.462699 18 C 4.925122 6.212613 7.557317 8.279422 9.655217 19 H 5.598364 6.836716 8.151445 8.857864 10.213680 20 H 5.578168 6.811537 8.199382 8.993895 10.367703 21 H 4.833375 6.244837 7.506728 8.066959 9.453942 22 C 4.287256 5.102631 6.509245 7.549579 8.826616 23 C 3.779477 4.198518 5.581804 6.783442 7.970579 24 O 4.805646 4.955756 6.252838 7.549936 8.636386 25 H 5.184013 5.992143 7.419365 8.493802 9.770875 26 H 4.817995 5.552327 6.886160 7.898921 9.136324 27 H 3.880864 3.326584 4.334448 5.714032 6.607954 28 C 3.939683 3.518136 4.542991 5.873536 6.794991 29 C 3.875857 3.608724 4.532867 5.693926 6.630599 30 C 5.191984 4.926113 5.714128 6.806284 7.631120 31 C 6.275098 5.907069 6.691271 7.877819 8.625816 32 C 6.352346 5.891565 6.731831 8.036829 8.777982 33 C 5.285361 4.797680 5.726790 7.090813 7.900074 34 H 5.681738 5.159592 6.086975 7.486559 8.269471 35 H 7.368069 6.875248 7.684778 9.008094 9.693551 36 O 7.435801 7.100714 7.798208 8.897497 9.577797 37 C 7.238879 7.028493 7.667792 8.610964 9.308706 38 O 5.884960 5.722353 6.375388 7.278918 8.051250 39 H 7.700097 7.679269 8.423220 9.343086 10.123838 40 H 7.875607 7.543278 8.005436 8.858443 9.419469 41 H 3.121535 3.012559 3.920625 4.940395 5.961993 42 H 4.567284 3.216999 3.239834 4.505351 4.884783 43 H 5.944937 4.463999 3.458014 3.935689 3.430136 44 H 6.548859 5.290356 3.885107 3.412300 2.161412 45 H 5.550490 4.743565 3.394872 2.146054 1.086519 46 H 3.291014 2.965356 2.168760 1.087001 2.155697 47 H 1.098326 2.165282 3.239466 3.880737 5.220502 48 H 1.092599 2.163189 2.933671 3.262455 4.640575 6 7 8 9 10 6 C 0.000000 7 C 1.391040 0.000000 8 C 2.384436 1.397617 0.000000 9 N 3.722965 2.524576 1.384150 0.000000 10 C 4.582648 3.621395 2.249677 1.383367 0.000000 11 C 6.053387 5.007141 3.686191 2.537839 1.496163 12 N 6.897710 6.040343 4.653875 3.752665 2.444417 13 C 6.589410 5.997061 4.631947 4.129811 2.793888 14 H 6.512686 5.947519 4.656565 4.220156 3.051820 15 C 7.906857 7.430035 6.079058 5.635078 4.276892 16 O 8.050449 7.776142 6.494953 6.286690 4.979466 17 N 9.046619 8.440471 7.059482 6.406118 5.042949 18 C 10.340310 9.811084 8.438766 7.839500 6.468193 19 H 10.891991 10.364022 9.009859 8.403632 7.065507 20 H 10.997237 10.397175 9.006924 8.309766 6.940833 21 H 10.264737 9.869729 8.528554 8.087098 6.713316 22 C 9.202780 8.409658 7.033712 6.149864 4.876611 23 C 8.165069 7.237275 5.878061 4.846226 3.656875 24 O 8.648968 7.580395 6.290660 5.087256 4.117704 25 H 10.111864 9.266641 7.886622 6.920791 5.670744 26 H 9.490914 8.703749 7.371452 6.504637 5.314500 27 H 6.422346 5.270633 4.061539 2.784942 2.136923 28 C 6.665091 5.567287 4.364615 3.200047 2.504950 29 C 6.636259 5.710410 4.559641 3.708743 3.015164 30 C 7.543837 6.610031 5.613612 4.784918 4.307234 31 C 8.364776 7.289842 6.366464 5.359326 5.038837 32 C 8.413207 7.208078 6.263543 5.064811 4.799030 33 C 7.587030 6.364983 5.302464 4.012485 3.622848 34 H 7.889979 6.609206 5.575146 4.205852 3.889427 35 H 9.235008 7.977772 7.111137 5.873317 5.713435 36 O 9.299433 8.282454 7.467752 6.560563 6.315075 37 C 9.180441 8.331449 7.525977 6.821133 6.494651 38 O 8.046483 7.271760 6.384777 5.775460 5.339909 39 H 10.092578 9.277815 8.402008 7.683885 7.214969 40 H 9.222104 8.431868 7.783734 7.199982 7.043959 41 H 6.164412 5.422494 4.241089 3.670681 2.843933 42 H 4.235807 2.890066 2.136224 1.008456 2.130527 43 H 2.163486 1.086955 2.171224 2.861393 4.162581 44 H 1.086517 2.143764 3.373700 4.644817 5.610173 45 H 2.159660 3.413894 3.854898 5.217657 5.627986 46 H 3.423474 3.935695 3.430047 4.433788 4.212322 47 H 5.929421 5.573220 4.309126 4.194397 3.029221 48 H 5.532734 5.385395 4.220648 4.386976 3.356818 11 12 13 14 15 11 C 0.000000 12 N 1.495639 0.000000 13 C 2.609564 1.485366 0.000000 14 H 3.028770 2.112031 1.103157 0.000000 15 C 3.910502 2.514906 1.539867 2.135930 0.000000 16 O 4.880035 3.603091 2.403023 2.889645 1.226284 17 N 4.290457 2.798432 2.467920 2.933172 1.362491 18 C 5.721521 4.238157 3.827923 4.227012 2.439808 19 H 6.314460 4.830764 4.387574 4.534644 3.101110 20 H 6.034689 4.619519 4.499947 5.031472 3.217553 21 H 6.165820 4.702993 4.018838 4.467361 2.486550 22 C 3.814814 2.469304 2.818738 3.102271 2.458816 23 C 2.405417 1.368751 2.457367 2.836217 2.912400 24 O 2.687209 2.290218 3.587133 3.857988 4.135789 25 H 4.456601 3.239959 3.793330 4.179729 3.298779 26 H 4.334821 3.092503 3.283965 3.189387 3.018346 27 H 1.097434 2.092884 3.250780 3.366713 4.539258 28 C 1.532861 2.509390 3.740556 4.402967 4.771560 29 C 2.549218 3.183886 4.077020 4.945882 4.909093 30 C 3.794111 4.437359 5.395816 6.293657 6.082693 31 C 4.299213 5.072499 6.258826 7.068535 6.979961 32 C 3.846250 4.732294 6.090116 6.747037 6.924019 33 C 2.535710 3.509509 4.902912 5.454386 5.869826 34 H 2.713179 3.652841 5.091055 5.453828 6.098875 35 H 4.717295 5.599884 7.012955 7.606332 7.829979 36 O 5.655392 6.375405 7.506495 8.366329 8.124258 37 C 6.026942 6.604959 7.521146 8.473440 8.018729 38 O 5.019768 5.533007 6.295072 7.265541 6.820386 39 H 6.633057 7.008962 7.895605 8.899080 8.196025 40 H 6.751667 7.446532 8.306331 9.236782 8.878321 41 H 2.772679 3.143746 3.641406 4.571246 4.416711 42 H 2.824183 4.224013 4.856923 4.938419 6.355310 43 H 5.392962 6.585478 6.733994 6.667028 8.215989 44 H 7.059740 7.957291 7.669346 7.561606 8.987324 45 H 7.107351 7.580382 6.874442 6.804144 7.911115 46 H 5.520532 5.613947 4.681384 4.734475 5.534185 47 H 3.383630 2.878584 2.166090 3.043178 2.674443 48 H 4.018704 3.426183 2.135273 2.374764 2.721946 16 17 18 19 20 16 O 0.000000 17 N 2.280547 0.000000 18 C 2.773857 1.456396 0.000000 19 H 3.428008 2.114854 1.098251 0.000000 20 H 3.616257 2.101295 1.096073 1.782220 0.000000 21 H 2.303358 2.072324 1.089420 1.783162 1.789183 22 C 3.594812 1.450899 2.484951 2.785862 2.761678 23 C 4.130670 2.515116 3.821837 4.266544 4.037755 24 O 5.353371 3.614958 4.784069 5.139912 4.827121 25 H 4.341625 2.084239 2.619023 2.922042 2.451677 26 H 4.084406 2.119990 2.917074 2.797435 3.351941 27 H 5.600685 4.736141 6.161618 6.607141 6.473467 28 C 5.689332 4.998644 6.309524 7.040958 6.381663 29 C 5.598373 5.290513 6.477127 7.357863 6.493955 30 C 6.735039 6.327021 7.386735 8.310894 7.231860 31 C 7.771580 7.026567 8.081626 8.935028 7.828845 32 C 7.871929 6.851536 7.984952 8.714944 7.770565 33 C 6.882495 5.854820 7.105632 7.763970 7.044576 34 H 7.201693 5.973633 7.240444 7.764948 7.217248 35 H 8.826651 7.645097 8.737327 9.409856 8.460667 36 O 8.837498 8.145700 9.090787 9.987903 8.737208 37 C 8.553932 8.170609 9.030845 10.012632 8.689646 38 O 7.286516 7.129582 8.048608 9.048594 7.835879 39 H 8.689195 8.234920 8.940347 9.940141 8.486162 40 H 9.356814 9.126150 10.014377 11.007443 9.711737 41 H 4.916149 5.030542 6.183963 7.104535 6.311274 42 H 7.106425 6.984655 8.432390 8.978451 8.826915 43 H 8.661851 9.134122 10.541857 11.079672 11.081041 44 H 9.110799 10.129029 11.421976 11.962574 12.083607 45 H 7.724349 9.201508 10.316708 10.862404 11.064672 46 H 5.261079 6.862506 7.900788 8.477782 8.658537 47 H 2.737383 3.817967 4.879213 5.713970 5.387000 48 H 2.547503 4.063680 5.088957 5.666071 5.879836 21 22 23 24 25 21 H 0.000000 22 C 3.386392 0.000000 23 C 4.565368 1.523593 0.000000 24 O 5.627234 2.373598 1.225633 0.000000 25 H 3.632034 1.094281 2.106365 2.537253 0.000000 26 H 3.843040 1.102769 2.136863 2.749997 1.759640 27 H 6.736137 3.966565 2.503539 2.388678 4.575227 28 C 6.753319 4.513937 3.109669 3.084345 4.854516 29 C 6.734032 5.147390 3.969753 4.191975 5.442608 30 C 7.651975 6.137925 5.008655 5.032777 6.236396 31 C 8.493604 6.575370 5.368781 5.066731 6.532221 32 C 8.542097 6.141310 4.824997 4.260735 6.097919 33 C 7.689230 5.088681 3.657362 3.134432 5.223115 34 H 7.929118 4.997004 3.552512 2.759562 5.136003 35 H 9.367788 6.803311 5.517613 4.762223 6.659804 36 O 9.456237 7.758320 6.641957 6.329512 7.615574 37 C 9.237451 8.036109 7.040850 6.965269 7.940979 38 O 8.174834 7.139035 6.158124 6.286590 7.193138 39 H 9.129959 8.155465 7.321955 7.270247 7.939896 40 H 10.171922 9.025449 7.980298 7.909877 8.982286 41 H 6.277863 5.172987 4.166698 4.670352 5.594425 42 H 8.772119 6.547832 5.136284 5.137615 7.230385 43 H 10.679378 8.958760 7.687964 7.870144 9.767910 44 H 11.337841 10.267499 9.208155 9.646705 11.175740 45 H 10.024958 9.671400 8.905056 9.627988 10.631050 46 H 7.560988 7.496923 6.929378 7.827467 8.448278 47 H 4.680595 4.529401 4.078475 5.096429 5.269577 48 H 4.825496 4.831844 4.576496 5.668122 5.783763 26 27 28 29 30 26 H 0.000000 27 H 4.263106 0.000000 28 C 5.238975 2.130199 0.000000 29 C 6.026486 3.418691 1.412925 0.000000 30 C 7.069120 4.509122 2.382239 1.377482 0.000000 31 C 7.441493 4.725377 2.766771 2.425711 1.394067 32 C 6.869966 3.961908 2.449678 2.850855 2.421715 33 C 5.729243 2.557249 1.395594 2.435807 2.747249 34 H 5.454976 2.278553 2.142905 3.411798 3.831428 35 H 7.459917 4.640806 3.436460 3.935395 3.409669 36 O 8.667149 6.096986 4.124074 3.572405 2.263966 37 C 9.025584 6.678224 4.567980 3.593864 2.241986 38 O 8.134044 5.820054 3.704807 2.476369 1.375419 39 H 9.186701 7.305132 5.199833 4.218806 2.939263 40 H 10.001962 7.399657 5.320725 4.317251 3.019936 41 H 6.062213 3.811187 2.185763 1.084403 2.149349 42 H 6.879969 2.791440 3.217373 3.899811 4.790823 43 H 9.227731 5.496804 5.827291 6.081242 6.855177 44 H 10.533213 7.371851 7.617090 7.581686 8.406769 45 H 9.968569 7.655348 7.817135 7.574214 8.545217 46 H 7.857842 6.237261 6.342383 6.060177 7.191150 47 H 5.251792 4.398308 3.908816 3.478150 4.664973 48 H 5.229795 4.794226 5.026879 4.936073 6.226598 31 32 33 34 35 31 C 0.000000 32 C 1.379434 0.000000 33 C 2.374101 1.407392 0.000000 34 H 3.359818 2.155167 1.084910 0.000000 35 H 2.154101 1.084558 2.182176 2.506196 0.000000 36 O 1.373675 2.480513 3.697567 4.612506 2.805835 37 C 2.241367 3.596584 4.555753 5.582566 4.143059 38 O 2.263783 3.571745 4.107064 5.190474 4.417206 39 H 2.938324 4.219232 5.186608 6.183462 4.691822 40 H 3.018694 4.321581 5.309889 6.325422 4.786103 41 H 3.410065 3.935029 3.426351 4.316851 5.019538 42 H 5.112554 4.659695 3.684124 3.768347 5.339116 43 H 7.351710 7.172375 6.410079 6.577569 7.827958 44 H 9.173965 9.226029 8.461950 8.745988 9.998471 45 H 9.590210 9.805726 8.951890 9.342281 10.734643 46 H 8.358455 8.592199 7.642985 8.073874 9.604810 47 H 5.872776 6.169753 5.289473 5.863176 7.226946 48 H 7.348005 7.444383 6.363620 6.715640 8.458037 36 37 38 39 40 36 O 0.000000 37 C 1.433058 0.000000 38 O 2.321088 1.431596 0.000000 39 H 2.075210 1.098033 2.075104 0.000000 40 H 2.072357 1.095270 2.071968 1.805104 0.000000 41 H 4.411954 4.132353 2.793491 4.689244 4.768138 42 H 6.288803 6.728904 5.853203 7.645065 7.070819 43 H 8.299414 8.480495 7.559535 9.483175 8.520240 44 H 10.043241 9.926618 8.855436 10.872615 9.876622 45 H 10.493744 10.135455 8.864325 10.924868 10.199613 46 H 9.359459 8.963321 7.575883 9.599874 9.254972 47 H 6.915823 6.548985 5.162735 6.929654 7.184276 48 H 8.482234 8.212145 6.828327 8.646367 8.814537 41 42 43 44 45 41 H 0.000000 42 H 4.118670 0.000000 43 H 5.967265 2.842899 0.000000 44 H 7.145415 5.020213 2.485395 0.000000 45 H 6.838444 5.966726 4.314510 2.474293 0.000000 46 H 5.182965 5.403320 5.022642 4.308584 2.479271 47 H 2.561021 5.044266 6.438806 6.994093 5.920565 48 H 4.113873 5.346962 6.347691 6.580991 5.232911 46 47 48 46 H 0.000000 47 H 3.647760 0.000000 48 H 2.824438 1.748631 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.336163 1.574159 0.961650 2 6 0 1.962698 0.459781 0.188021 3 6 0 3.252468 -0.174670 0.266774 4 6 0 4.392525 0.010213 1.066534 5 6 0 5.498873 -0.805346 0.861788 6 6 0 5.491519 -1.806193 -0.130585 7 6 0 4.379577 -2.010993 -0.940916 8 6 0 3.268533 -1.188988 -0.733017 9 7 0 2.047747 -1.151052 -1.384257 10 6 0 1.270648 -0.158090 -0.815179 11 6 0 -0.139803 0.125716 -1.225771 12 7 0 -0.558476 1.458822 -0.692408 13 6 0 0.379092 2.347613 0.040619 14 1 0 1.004098 2.879746 -0.696373 15 6 0 -0.352650 3.426666 0.860003 16 8 0 0.157336 3.878473 1.879589 17 7 0 -1.550609 3.850710 0.368614 18 6 0 -2.260496 4.938157 1.027863 19 1 0 -2.235045 5.851141 0.417970 20 1 0 -3.306858 4.657091 1.193708 21 1 0 -1.772638 5.131491 1.982563 22 6 0 -2.042348 3.418648 -0.926230 23 6 0 -1.617240 2.019575 -1.354265 24 8 0 -2.225615 1.465617 -2.262663 25 1 0 -3.136464 3.409227 -0.909747 26 1 0 -1.748395 4.119961 -1.724886 27 1 0 -0.206842 0.190024 -2.319267 28 6 0 -1.091328 -0.991655 -0.783341 29 6 0 -1.096772 -1.416673 0.564133 30 6 0 -1.954778 -2.441115 0.898499 31 6 0 -2.778993 -3.055384 -0.043184 32 6 0 -2.786531 -2.661583 -1.365190 33 6 0 -1.924740 -1.606564 -1.718752 34 1 0 -1.933132 -1.236799 -2.738670 35 1 0 -3.433633 -3.137744 -2.093748 36 8 0 -3.505767 -4.054621 0.557071 37 6 0 -3.176936 -3.998539 1.950764 38 8 0 -2.133664 -3.034098 2.126566 39 1 0 -4.061998 -3.690247 2.522862 40 1 0 -2.824136 -4.981544 2.280688 41 1 0 -0.444481 -0.966674 1.304368 42 1 0 1.735560 -1.801488 -2.088853 43 1 0 4.376673 -2.781796 -1.707287 44 1 0 6.370892 -2.429726 -0.266341 45 1 0 6.385491 -0.672625 1.475643 46 1 0 4.407127 0.777447 1.836410 47 1 0 0.785641 1.214447 1.841340 48 1 0 2.072291 2.287327 1.340170 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1651411 0.1521940 0.0962994 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2728.3302278355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 473 RedAO= T EigKep= 3.44D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/385260/Gau-25353.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001864 0.000198 -0.000022 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -1314.94058451 A.U. after 12 cycles NFock= 12 Conv=0.66D-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 0.000050321 -0.000314189 -0.000208457 2 6 0.000180747 0.000537464 0.000223437 3 6 0.000122150 0.000027314 -0.000421257 4 6 0.000003371 0.000061532 0.000137773 5 6 -0.000018380 -0.000018107 0.000035834 6 6 0.000048409 0.000029673 -0.000017024 7 6 -0.000051867 -0.000028017 -0.000051825 8 6 -0.000366601 -0.000137555 0.000325578 9 7 0.000313331 0.000194982 -0.000741276 10 6 -0.000453241 -0.000624739 0.000481345 11 6 -0.000002064 -0.000065584 0.000309139 12 7 0.000075282 -0.000183496 -0.000151795 13 6 0.000040794 0.000414830 -0.000079133 14 1 -0.000012745 0.000066366 -0.000036700 15 6 0.000643701 0.000048556 -0.000187423 16 8 -0.000205387 -0.000176579 0.000299591 17 7 -0.000161571 0.000123264 -0.000124584 18 6 -0.000119121 0.000025933 0.000106128 19 1 -0.000020954 -0.000072657 -0.000012147 20 1 -0.000079619 0.000000062 -0.000022215 21 1 0.000004794 -0.000059053 0.000013621 22 6 -0.000056607 -0.000056239 0.000124082 23 6 -0.000287414 -0.000109277 0.000059664 24 8 0.000141850 0.000043126 -0.000062025 25 1 -0.000034657 0.000053210 -0.000059342 26 1 0.000037308 0.000036617 -0.000058020 27 1 -0.000023092 0.000081124 -0.000002662 28 6 0.000420251 0.000146906 -0.000171427 29 6 -0.000153930 -0.000019799 0.000065405 30 6 0.000090846 0.000010283 -0.000082856 31 6 -0.000141544 -0.000002013 0.000000483 32 6 -0.000059405 0.000065595 0.000115578 33 6 -0.000113678 -0.000062561 -0.000118760 34 1 0.000000038 -0.000015114 0.000070377 35 1 -0.000016667 -0.000000940 -0.000032911 36 8 0.000032965 -0.000091240 0.000044076 37 6 0.000052651 0.000050598 -0.000054968 38 8 0.000017391 -0.000053001 0.000130234 39 1 -0.000035759 -0.000001259 -0.000047227 40 1 -0.000010648 0.000015709 -0.000017588 41 1 0.000031073 0.000036489 0.000017933 42 1 -0.000000830 0.000074996 0.000147662 43 1 0.000012676 -0.000012570 0.000012525 44 1 -0.000010522 -0.000008008 0.000024643 45 1 0.000009811 0.000019661 -0.000005457 46 1 0.000007778 -0.000018126 -0.000018578 47 1 -0.000018998 0.000026661 0.000027885 48 1 0.000117761 -0.000060826 0.000012662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741276 RMS 0.000170600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000501726 RMS 0.000081949 Search for a local minimum. Step number 23 out of a maximum of 288 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 19 20 21 22 23 DE= -2.61D-05 DEPred=-1.29D-05 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 5.0454D+00 3.0919D-01 Trust test= 2.03D+00 RLast= 1.03D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00089 0.00136 0.00257 0.00589 0.00750 Eigenvalues --- 0.00907 0.01209 0.01382 0.01427 0.01588 Eigenvalues --- 0.01846 0.01901 0.02239 0.02520 0.02547 Eigenvalues --- 0.02685 0.02722 0.02769 0.02809 0.02812 Eigenvalues --- 0.02814 0.02819 0.02823 0.02832 0.02861 Eigenvalues --- 0.02865 0.02866 0.02868 0.02875 0.02914 Eigenvalues --- 0.03059 0.03113 0.03610 0.03875 0.04223 Eigenvalues --- 0.04965 0.05604 0.05696 0.06121 0.06283 Eigenvalues --- 0.06617 0.06751 0.06997 0.07446 0.07555 Eigenvalues --- 0.07856 0.09214 0.09948 0.10022 0.10452 Eigenvalues --- 0.11801 0.11942 0.12067 0.15693 0.15828 Eigenvalues --- 0.15924 0.15979 0.15998 0.15999 0.16000 Eigenvalues --- 0.16008 0.16018 0.16067 0.16317 0.17921 Eigenvalues --- 0.19537 0.20041 0.20619 0.21462 0.22012 Eigenvalues --- 0.22439 0.22590 0.22870 0.23293 0.23612 Eigenvalues --- 0.23779 0.23919 0.24415 0.24546 0.24661 Eigenvalues --- 0.24794 0.24960 0.25150 0.25680 0.27780 Eigenvalues --- 0.28279 0.28876 0.29952 0.30450 0.30635 Eigenvalues --- 0.31588 0.31686 0.31746 0.31847 0.31910 Eigenvalues --- 0.32119 0.32139 0.32186 0.32216 0.32545 Eigenvalues --- 0.32625 0.32800 0.33251 0.33268 0.33316 Eigenvalues --- 0.33353 0.33385 0.33486 0.33516 0.33989 Eigenvalues --- 0.36119 0.37069 0.37773 0.38085 0.39609 Eigenvalues --- 0.41305 0.44403 0.45741 0.48744 0.49270 Eigenvalues --- 0.50095 0.50505 0.51047 0.51227 0.52662 Eigenvalues --- 0.53027 0.54367 0.55804 0.55891 0.56016 Eigenvalues --- 0.56867 0.56984 0.57253 0.58969 0.62740 Eigenvalues --- 0.73850 0.99492 1.00090 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-4.30977353D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.90253 -0.79236 -0.28084 0.03365 0.13703 Iteration 1 RMS(Cart)= 0.02074284 RMS(Int)= 0.00016098 Iteration 2 RMS(Cart)= 0.00024453 RMS(Int)= 0.00001707 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82379 0.00007 -0.00013 0.00019 0.00008 2.82387 R2 2.90460 0.00004 -0.00135 0.00016 -0.00119 2.90341 R3 2.07554 0.00003 -0.00011 -0.00016 -0.00027 2.07526 R4 2.06471 0.00010 0.00050 -0.00001 0.00049 2.06520 R5 2.72031 -0.00003 0.00020 -0.00007 0.00013 2.72044 R6 2.58216 0.00038 0.00045 0.00026 0.00072 2.58289 R7 2.65473 0.00002 -0.00005 0.00004 -0.00001 2.65472 R8 2.69157 0.00024 0.00006 0.00031 0.00037 2.69194 R9 2.62601 0.00002 0.00020 -0.00007 0.00013 2.62614 R10 2.05413 0.00001 -0.00001 -0.00001 -0.00002 2.05411 R11 2.66348 -0.00001 -0.00005 -0.00004 -0.00009 2.66338 R12 2.05322 0.00001 -0.00001 -0.00001 -0.00002 2.05320 R13 2.62869 0.00003 0.00011 0.00000 0.00011 2.62879 R14 2.05322 0.00001 0.00004 -0.00004 0.00000 2.05322 R15 2.64111 -0.00002 0.00019 -0.00012 0.00007 2.64118 R16 2.05405 0.00001 -0.00002 -0.00001 -0.00003 2.05402 R17 2.61566 -0.00025 -0.00016 -0.00022 -0.00036 2.61530 R18 2.61419 -0.00050 0.00001 -0.00053 -0.00052 2.61366 R19 1.90571 0.00006 0.00008 -0.00003 0.00004 1.90575 R20 2.82734 -0.00014 -0.00099 -0.00006 -0.00104 2.82630 R21 2.82635 0.00012 0.00156 -0.00018 0.00135 2.82769 R22 2.07385 -0.00006 -0.00037 -0.00024 -0.00062 2.07323 R23 2.89669 -0.00005 -0.00013 -0.00006 -0.00018 2.89650 R24 2.80693 0.00012 0.00083 0.00020 0.00098 2.80791 R25 2.58656 0.00009 0.00043 -0.00008 0.00035 2.58691 R26 2.08466 -0.00005 -0.00002 0.00003 0.00001 2.08467 R27 2.90993 -0.00005 0.00003 0.00009 0.00011 2.91004 R28 2.31734 -0.00035 -0.00061 -0.00013 -0.00074 2.31660 R29 2.57474 0.00046 0.00067 0.00023 0.00089 2.57563 R30 2.75219 -0.00011 0.00004 -0.00037 -0.00033 2.75186 R31 2.74180 0.00001 0.00030 -0.00007 0.00024 2.74204 R32 2.07539 0.00006 0.00001 -0.00001 0.00000 2.07540 R33 2.07128 0.00006 0.00005 0.00025 0.00030 2.07157 R34 2.05870 -0.00003 -0.00004 -0.00007 -0.00010 2.05860 R35 2.87917 -0.00007 -0.00022 0.00020 0.00000 2.87917 R36 2.06789 0.00007 0.00024 -0.00012 0.00012 2.06801 R37 2.08393 0.00000 -0.00024 0.00015 -0.00009 2.08384 R38 2.31611 -0.00016 0.00001 0.00000 0.00000 2.31612 R39 2.67004 -0.00002 0.00034 -0.00007 0.00028 2.67032 R40 2.63729 0.00019 0.00034 0.00025 0.00059 2.63788 R41 2.60306 -0.00003 -0.00017 0.00001 -0.00016 2.60290 R42 2.04922 0.00003 0.00015 -0.00003 0.00013 2.04935 R43 2.63440 0.00009 0.00043 -0.00001 0.00042 2.63483 R44 2.59917 0.00000 0.00004 0.00002 0.00006 2.59923 R45 2.60675 -0.00004 -0.00018 -0.00001 -0.00019 2.60656 R46 2.59587 -0.00004 -0.00008 -0.00002 -0.00010 2.59577 R47 2.65959 0.00010 0.00049 -0.00009 0.00040 2.65999 R48 2.04952 0.00000 -0.00002 -0.00001 -0.00004 2.04948 R49 2.05018 -0.00001 -0.00028 0.00000 -0.00028 2.04990 R50 2.70809 0.00004 0.00008 0.00004 0.00011 2.70820 R51 2.70533 -0.00004 -0.00022 -0.00005 -0.00027 2.70506 R52 2.07498 0.00003 0.00016 0.00007 0.00023 2.07521 R53 2.06976 -0.00002 -0.00016 -0.00019 -0.00035 2.06941 A1 1.90299 0.00006 0.00011 0.00123 0.00133 1.90432 A2 1.96122 -0.00008 0.00011 -0.00008 0.00002 1.96125 A3 1.96454 -0.00002 -0.00069 -0.00030 -0.00097 1.96357 A4 1.90990 -0.00004 0.00113 -0.00069 0.00044 1.91034 A5 1.87408 0.00005 0.00019 0.00005 0.00024 1.87432 A6 1.84835 0.00003 -0.00082 -0.00028 -0.00109 1.84726 A7 2.31315 0.00003 -0.00013 -0.00026 -0.00037 2.31278 A8 2.10014 0.00004 0.00003 0.00035 0.00038 2.10052 A9 1.86989 -0.00007 0.00009 -0.00009 0.00000 1.86988 A10 2.34654 0.00016 -0.00003 0.00032 0.00029 2.34683 A11 1.86040 -0.00010 -0.00018 -0.00006 -0.00024 1.86016 A12 2.07622 -0.00006 0.00021 -0.00025 -0.00004 2.07618 A13 2.07714 0.00002 -0.00004 0.00013 0.00009 2.07723 A14 2.10250 -0.00001 0.00012 -0.00006 0.00006 2.10256 A15 2.10354 -0.00001 -0.00008 -0.00007 -0.00015 2.10339 A16 2.11336 0.00002 -0.00013 0.00007 -0.00006 2.11330 A17 2.08833 -0.00003 0.00000 -0.00009 -0.00010 2.08823 A18 2.08150 0.00000 0.00013 0.00003 0.00015 2.08165 A19 2.11633 0.00001 0.00018 -0.00010 0.00009 2.11641 A20 2.08433 0.00002 0.00015 0.00004 0.00019 2.08452 A21 2.08252 -0.00003 -0.00033 0.00006 -0.00028 2.08225 A22 2.05128 0.00000 -0.00005 0.00007 0.00002 2.05130 A23 2.11445 -0.00002 -0.00024 -0.00001 -0.00026 2.11419 A24 2.11745 0.00002 0.00029 -0.00006 0.00023 2.11769 A25 2.13203 0.00000 -0.00017 0.00008 -0.00009 2.13193 A26 1.87632 -0.00001 0.00015 -0.00011 0.00005 1.87638 A27 2.27479 0.00001 0.00001 0.00003 0.00003 2.27481 A28 1.89818 0.00021 0.00016 0.00023 0.00036 1.89854 A29 2.19455 -0.00017 -0.00084 -0.00062 -0.00151 2.19304 A30 2.18521 -0.00005 -0.00040 -0.00016 -0.00061 2.18461 A31 1.91993 -0.00002 -0.00024 0.00002 -0.00020 1.91973 A32 2.20578 -0.00010 -0.00130 -0.00011 -0.00143 2.20435 A33 2.15655 0.00012 0.00152 0.00010 0.00165 2.15820 A34 1.91251 0.00003 -0.00027 -0.00002 -0.00036 1.91215 A35 1.92000 0.00001 0.00034 0.00023 0.00057 1.92057 A36 1.94734 0.00007 0.00175 0.00109 0.00288 1.95022 A37 1.86085 -0.00001 -0.00096 -0.00093 -0.00188 1.85897 A38 1.95307 -0.00011 -0.00095 -0.00004 -0.00096 1.95211 A39 1.86752 0.00002 -0.00001 -0.00042 -0.00045 1.86707 A40 2.13251 0.00010 0.00089 0.00147 0.00229 2.13480 A41 1.99243 -0.00018 0.00069 0.00005 0.00083 1.99326 A42 2.07344 0.00009 -0.00260 0.00005 -0.00255 2.07089 A43 1.96887 -0.00006 0.00035 0.00112 0.00146 1.97033 A44 1.86531 -0.00001 0.00064 0.00003 0.00068 1.86599 A45 1.90674 0.00009 0.00127 0.00047 0.00178 1.90851 A46 1.89289 -0.00003 -0.00011 -0.00079 -0.00089 1.89200 A47 1.96270 0.00003 -0.00196 -0.00121 -0.00321 1.95949 A48 1.86158 -0.00002 -0.00011 0.00038 0.00028 1.86186 A49 2.09784 -0.00014 0.00107 0.00062 0.00173 2.09957 A50 2.03085 -0.00014 -0.00221 -0.00115 -0.00343 2.02742 A51 2.15419 0.00027 0.00109 0.00050 0.00163 2.15582 A52 2.09174 0.00030 0.00103 0.00158 0.00268 2.09442 A53 2.12607 0.00005 0.00020 0.00007 0.00029 2.12636 A54 2.05006 -0.00035 -0.00094 -0.00008 -0.00096 2.04910 A55 1.93696 -0.00009 0.00002 -0.00120 -0.00118 1.93578 A56 1.92021 0.00004 0.00002 0.00131 0.00133 1.92154 A57 1.88695 -0.00003 -0.00049 -0.00015 -0.00065 1.88630 A58 1.89581 0.00000 0.00044 -0.00068 -0.00024 1.89557 A59 1.90578 0.00004 0.00020 0.00068 0.00088 1.90666 A60 1.91815 0.00005 -0.00019 0.00005 -0.00014 1.91801 A61 2.01486 0.00003 0.00027 -0.00041 -0.00015 2.01471 A62 1.90497 -0.00004 -0.00067 -0.00030 -0.00096 1.90401 A63 1.94616 -0.00007 0.00016 -0.00040 -0.00024 1.94592 A64 1.84970 0.00002 -0.00083 0.00059 -0.00023 1.84947 A65 1.88194 0.00006 0.00094 0.00061 0.00154 1.88347 A66 1.85762 0.00000 0.00006 -0.00001 0.00005 1.85767 A67 2.04449 -0.00004 -0.00071 -0.00072 -0.00147 2.04302 A68 2.16179 0.00001 0.00083 0.00018 0.00102 2.16281 A69 2.07689 0.00003 -0.00011 0.00054 0.00045 2.07734 A70 2.09085 0.00022 0.00128 0.00065 0.00193 2.09277 A71 2.09257 -0.00014 -0.00088 -0.00052 -0.00141 2.09116 A72 2.09945 -0.00008 -0.00032 -0.00011 -0.00043 2.09902 A73 2.04610 0.00004 0.00017 -0.00003 0.00015 2.04624 A74 2.12217 0.00002 0.00016 0.00024 0.00041 2.12257 A75 2.11484 -0.00006 -0.00034 -0.00022 -0.00056 2.11427 A76 2.13176 0.00004 0.00004 0.00014 0.00018 2.13193 A77 2.23747 -0.00003 0.00011 -0.00007 0.00005 2.23752 A78 1.91374 -0.00002 -0.00017 -0.00007 -0.00025 1.91349 A79 2.12329 0.00000 0.00005 -0.00008 -0.00002 2.12327 A80 1.91575 -0.00001 -0.00016 0.00000 -0.00017 1.91558 A81 2.24407 0.00002 0.00009 0.00007 0.00018 2.24425 A82 2.03915 -0.00003 -0.00012 -0.00001 -0.00013 2.03902 A83 2.11965 0.00003 -0.00006 0.00018 0.00013 2.11978 A84 2.12434 0.00000 0.00018 -0.00017 0.00001 2.12435 A85 2.12654 0.00003 0.00018 0.00009 0.00027 2.12681 A86 2.07665 0.00002 0.00002 -0.00001 0.00001 2.07666 A87 2.07936 -0.00006 -0.00018 -0.00007 -0.00024 2.07912 A88 1.84949 0.00000 -0.00015 -0.00026 -0.00043 1.84906 A89 1.88916 0.00001 -0.00017 -0.00012 -0.00031 1.88885 A90 1.91000 -0.00001 -0.00005 -0.00002 -0.00006 1.90994 A91 1.90895 -0.00001 -0.00007 0.00003 -0.00003 1.90891 A92 1.91163 0.00001 0.00018 0.00001 0.00020 1.91183 A93 1.91017 -0.00001 -0.00003 0.00000 -0.00002 1.91015 A94 1.93337 0.00001 0.00012 0.00009 0.00021 1.93358 A95 1.84999 0.00001 -0.00012 -0.00022 -0.00037 1.84961 D1 2.58648 0.00005 -0.00558 0.00194 -0.00363 2.58285 D2 -0.55742 0.00008 -0.00315 0.00197 -0.00117 -0.55859 D3 -1.57614 -0.00002 -0.00400 0.00187 -0.00213 -1.57827 D4 1.56315 0.00002 -0.00156 0.00190 0.00033 1.56348 D5 0.50884 -0.00005 -0.00546 0.00125 -0.00421 0.50462 D6 -2.63506 -0.00001 -0.00302 0.00128 -0.00176 -2.63681 D7 0.86762 -0.00014 -0.00081 -0.00530 -0.00612 0.86150 D8 -1.21117 -0.00007 -0.00130 -0.00500 -0.00631 -1.21748 D9 3.06418 -0.00008 -0.00214 -0.00570 -0.00789 3.05630 D10 -1.28385 -0.00006 -0.00175 -0.00555 -0.00730 -1.29115 D11 2.92055 0.00002 -0.00224 -0.00526 -0.00749 2.91306 D12 0.91271 0.00001 -0.00308 -0.00595 -0.00906 0.90365 D13 3.00079 -0.00010 -0.00147 -0.00491 -0.00637 2.99442 D14 0.92201 -0.00002 -0.00195 -0.00461 -0.00656 0.91545 D15 -1.08583 -0.00003 -0.00280 -0.00531 -0.00813 -1.09396 D16 -0.01362 0.00007 0.00214 0.00095 0.00309 -0.01053 D17 3.13546 0.00003 0.00155 0.00007 0.00162 3.13708 D18 3.13005 0.00004 -0.00005 0.00092 0.00087 3.13092 D19 -0.00406 0.00000 -0.00064 0.00004 -0.00060 -0.00465 D20 3.14127 -0.00004 -0.00238 -0.00073 -0.00310 3.13817 D21 -0.04556 -0.00007 -0.00190 -0.00068 -0.00257 -0.04813 D22 -0.00209 -0.00001 -0.00050 -0.00070 -0.00120 -0.00330 D23 3.09426 -0.00005 -0.00001 -0.00066 -0.00068 3.09358 D24 -3.13796 -0.00004 -0.00073 -0.00099 -0.00171 -3.13967 D25 0.00761 -0.00004 -0.00083 -0.00078 -0.00161 0.00600 D26 -0.00457 0.00001 -0.00008 -0.00002 -0.00010 -0.00467 D27 3.14101 0.00001 -0.00019 0.00019 -0.00001 3.14100 D28 3.14058 0.00002 0.00055 0.00040 0.00095 3.14153 D29 0.00864 0.00002 0.00153 0.00063 0.00215 0.01080 D30 0.00509 -0.00002 0.00007 -0.00032 -0.00025 0.00484 D31 -3.12684 -0.00002 0.00105 -0.00010 0.00095 -3.12589 D32 0.00096 0.00000 -0.00004 0.00016 0.00012 0.00107 D33 -3.13963 0.00001 -0.00001 0.00025 0.00024 -3.13939 D34 3.13856 0.00001 0.00007 -0.00005 0.00002 3.13858 D35 -0.00202 0.00001 0.00010 0.00004 0.00014 -0.00188 D36 0.00245 0.00000 0.00019 0.00004 0.00022 0.00268 D37 -3.13978 0.00000 0.00044 -0.00009 0.00035 -3.13943 D38 -3.14014 0.00000 0.00016 -0.00005 0.00011 -3.14004 D39 0.00081 0.00000 0.00041 -0.00018 0.00023 0.00104 D40 -0.00201 -0.00001 -0.00020 -0.00036 -0.00056 -0.00257 D41 3.13902 0.00001 -0.00001 -0.00006 -0.00007 3.13895 D42 3.14022 -0.00001 -0.00045 -0.00023 -0.00068 3.13954 D43 -0.00193 0.00000 -0.00026 0.00006 -0.00020 -0.00213 D44 -0.00176 0.00002 0.00007 0.00050 0.00058 -0.00118 D45 3.12775 0.00002 -0.00116 0.00022 -0.00093 3.12682 D46 3.14039 0.00001 -0.00012 0.00021 0.00009 3.14048 D47 -0.01328 0.00001 -0.00135 -0.00007 -0.00142 -0.01470 D48 -0.01007 -0.00002 -0.00186 -0.00106 -0.00293 -0.01299 D49 -3.04613 0.00006 0.00902 0.00442 0.01342 -3.03271 D50 -3.14093 -0.00002 -0.00076 -0.00082 -0.00158 3.14067 D51 0.10619 0.00006 0.01011 0.00467 0.01477 0.12095 D52 0.00769 0.00002 0.00149 0.00112 0.00261 0.01030 D53 -3.09020 0.00006 0.00112 0.00109 0.00220 -3.08800 D54 3.04446 -0.00007 -0.00934 -0.00436 -0.01371 3.03075 D55 -0.05343 -0.00003 -0.00970 -0.00440 -0.01412 -0.06755 D56 0.31225 0.00002 0.00946 0.00216 0.01162 0.32388 D57 2.35268 0.00003 0.00834 0.00115 0.00947 2.36214 D58 -1.86066 0.00010 0.00965 0.00146 0.01110 -1.84956 D59 -2.88036 -0.00002 0.00995 0.00221 0.01216 -2.86820 D60 -0.83993 -0.00001 0.00882 0.00119 0.01000 -0.82993 D61 1.22992 0.00006 0.01013 0.00150 0.01163 1.24155 D62 0.06998 -0.00005 -0.01324 -0.00558 -0.01885 0.05113 D63 2.77480 0.00000 -0.01632 -0.00180 -0.01815 2.75665 D64 -2.00733 -0.00007 -0.01295 -0.00531 -0.01826 -2.02559 D65 0.69749 -0.00002 -0.01604 -0.00152 -0.01756 0.67993 D66 2.23955 -0.00002 -0.01185 -0.00422 -0.01608 2.22347 D67 -1.33881 0.00003 -0.01493 -0.00044 -0.01538 -1.35420 D68 0.90595 -0.00004 -0.01587 -0.00720 -0.02309 0.88286 D69 -2.20862 -0.00006 -0.01915 -0.00787 -0.02705 -2.23567 D70 -1.24405 -0.00004 -0.01612 -0.00795 -0.02404 -1.26809 D71 1.92456 -0.00007 -0.01940 -0.00863 -0.02800 1.89656 D72 3.00686 0.00003 -0.01443 -0.00655 -0.02099 2.98588 D73 -0.10771 0.00000 -0.01772 -0.00723 -0.02495 -0.13265 D74 -0.66150 0.00009 0.00973 0.00750 0.01724 -0.64426 D75 1.40121 0.00002 0.01067 0.00770 0.01838 1.41958 D76 -2.82759 -0.00001 0.00930 0.00695 0.01625 -2.81134 D77 2.93619 0.00010 0.01211 0.00353 0.01564 2.95183 D78 -1.28429 0.00003 0.01305 0.00373 0.01678 -1.26751 D79 0.77010 0.00000 0.01168 0.00297 0.01465 0.78475 D80 -3.07368 -0.00005 -0.00254 0.00036 -0.00212 -3.07580 D81 0.06115 -0.00004 -0.00143 0.00024 -0.00115 0.06000 D82 -0.35295 0.00001 -0.00461 0.00439 -0.00018 -0.35313 D83 2.78188 0.00001 -0.00350 0.00427 0.00078 2.78266 D84 0.44196 -0.00002 -0.01253 -0.00826 -0.02077 0.42119 D85 -2.72571 0.00005 -0.01398 -0.00930 -0.02323 -2.74894 D86 2.64206 0.00000 -0.01253 -0.00731 -0.01986 2.62221 D87 -0.52560 0.00006 -0.01398 -0.00836 -0.02232 -0.54792 D88 -1.56828 -0.00003 -0.01385 -0.00872 -0.02259 -1.59087 D89 1.54724 0.00003 -0.01530 -0.00977 -0.02505 1.52218 D90 -3.06245 0.00003 0.00694 -0.00314 0.00375 -3.05870 D91 -0.11283 -0.00002 0.00995 0.00664 0.01659 -0.09624 D92 0.05214 0.00009 0.00545 -0.00423 0.00120 0.05334 D93 3.00176 0.00004 0.00846 0.00555 0.01404 3.01580 D94 1.89820 0.00000 0.00997 0.01685 0.02682 1.92502 D95 -2.28631 -0.00004 0.01054 0.01608 0.02663 -2.25968 D96 -0.19146 0.00003 0.01002 0.01682 0.02684 -0.16462 D97 -1.05964 0.00000 0.00693 0.00748 0.01442 -1.04522 D98 1.03904 -0.00003 0.00750 0.00672 0.01423 1.05326 D99 3.13388 0.00003 0.00698 0.00746 0.01445 -3.13486 D100 0.54476 0.00001 -0.00273 0.00082 -0.00192 0.54283 D101 2.62523 0.00003 -0.00411 0.00109 -0.00302 2.62222 D102 -1.61063 -0.00004 -0.00435 0.00065 -0.00369 -1.61433 D103 -2.78443 0.00003 0.00047 0.01055 0.01098 -2.77345 D104 -0.70396 0.00005 -0.00092 0.01082 0.00989 -0.69407 D105 1.34336 -0.00001 -0.00116 0.01038 0.00921 1.35257 D106 -0.30004 0.00000 0.00002 -0.00655 -0.00653 -0.30656 D107 2.84797 0.00000 -0.00104 -0.00643 -0.00745 2.84053 D108 -2.41074 0.00002 0.00130 -0.00634 -0.00506 -2.41580 D109 0.73727 0.00002 0.00024 -0.00623 -0.00598 0.73130 D110 1.88881 -0.00002 0.00120 -0.00688 -0.00570 1.88311 D111 -1.24636 -0.00002 0.00014 -0.00677 -0.00662 -1.25298 D112 -3.12103 -0.00003 -0.00379 -0.00045 -0.00424 -3.12527 D113 0.00651 -0.00003 -0.00411 -0.00087 -0.00499 0.00152 D114 -0.00656 -0.00001 -0.00050 0.00022 -0.00028 -0.00684 D115 3.12097 0.00000 -0.00082 -0.00020 -0.00102 3.11994 D116 3.10980 0.00004 0.00413 0.00055 0.00467 3.11448 D117 -0.07022 0.00005 0.00482 0.00096 0.00578 -0.06444 D118 -0.00463 0.00001 0.00081 -0.00014 0.00066 -0.00397 D119 3.09853 0.00002 0.00150 0.00027 0.00176 3.10029 D120 0.01302 -0.00001 -0.00025 -0.00024 -0.00049 0.01253 D121 3.12984 0.00000 -0.00092 -0.00080 -0.00172 3.12812 D122 -3.11458 -0.00001 0.00007 0.00017 0.00024 -3.11434 D123 0.00224 0.00000 -0.00060 -0.00038 -0.00098 0.00126 D124 -0.00840 0.00002 0.00073 0.00019 0.00092 -0.00748 D125 3.12167 0.00001 -0.00028 -0.00027 -0.00056 3.12112 D126 -3.12932 0.00001 0.00129 0.00065 0.00194 -3.12738 D127 0.00075 0.00001 0.00028 0.00019 0.00046 0.00121 D128 3.09770 -0.00004 -0.00340 -0.00303 -0.00644 3.09126 D129 -0.06617 -0.00004 -0.00401 -0.00353 -0.00753 -0.07370 D130 -0.00305 -0.00001 -0.00043 -0.00010 -0.00052 -0.00357 D131 -3.13489 0.00000 -0.00108 0.00005 -0.00103 -3.13591 D132 -3.13077 -0.00001 0.00080 0.00046 0.00126 -3.12951 D133 0.02058 0.00001 0.00015 0.00061 0.00075 0.02133 D134 0.06493 0.00002 0.00357 0.00323 0.00680 0.07172 D135 -3.08921 0.00002 0.00246 0.00272 0.00518 -3.08403 D136 0.00938 0.00000 -0.00033 0.00008 -0.00025 0.00912 D137 -3.09373 -0.00001 -0.00103 -0.00033 -0.00136 -3.09509 D138 3.14119 -0.00002 0.00032 -0.00007 0.00025 3.14144 D139 0.03808 -0.00003 -0.00037 -0.00048 -0.00085 0.03723 D140 -0.10518 -0.00005 -0.00602 -0.00538 -0.01140 -0.11658 D141 1.97715 -0.00004 -0.00592 -0.00545 -0.01137 1.96577 D142 -2.18515 -0.00003 -0.00584 -0.00533 -0.01117 -2.19632 D143 0.10563 0.00005 0.00618 0.00549 0.01168 0.11731 D144 -1.97567 0.00005 0.00623 0.00559 0.01182 -1.96386 D145 2.18482 0.00004 0.00598 0.00546 0.01144 2.19626 Item Value Threshold Converged? Maximum Force 0.000502 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.097037 0.001800 NO RMS Displacement 0.020761 0.001200 NO Predicted change in Energy=-1.440245D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040240 1.628839 0.549451 2 6 0 0.005957 0.755905 1.761419 3 6 0 1.092677 0.281552 2.577789 4 6 0 2.488153 0.440476 2.547738 5 6 0 3.258547 -0.181155 3.523092 6 6 0 2.662082 -0.963333 4.532469 7 6 0 1.283733 -1.143291 4.586517 8 6 0 0.511435 -0.516969 3.604318 9 7 0 -0.857058 -0.528415 3.398327 10 6 0 -1.147131 0.247907 2.291023 11 6 0 -2.537027 0.518607 1.809604 12 7 0 -2.488229 1.051750 0.412305 13 6 0 -1.214667 1.192792 -0.340021 14 1 0 -0.949111 0.209060 -0.762765 15 6 0 -1.343106 2.164195 -1.527984 16 8 0 -0.372480 2.810532 -1.906068 17 7 0 -2.565583 2.221545 -2.127928 18 6 0 -2.753177 3.033261 -3.322294 19 1 0 -2.911485 2.400177 -4.205640 20 1 0 -3.624295 3.687435 -3.200117 21 1 0 -1.855967 3.633881 -3.467153 22 6 0 -3.646288 1.330217 -1.749663 23 6 0 -3.651622 0.890525 -0.290906 24 8 0 -4.676618 0.413820 0.182716 25 1 0 -4.602298 1.836481 -1.914979 26 1 0 -3.660692 0.423623 -2.377256 27 1 0 -3.108877 -0.416696 1.766669 28 6 0 -3.291348 1.461382 2.753817 29 6 0 -2.697297 2.678540 3.156805 30 6 0 -3.415308 3.474594 4.021662 31 6 0 -4.670747 3.104196 4.501998 32 6 0 -5.267895 1.918396 4.128034 33 6 0 -4.551430 1.100613 3.234021 34 1 0 -5.004764 0.180467 2.881132 35 1 0 -6.246861 1.635909 4.499588 36 8 0 -5.141665 4.066902 5.361224 37 6 0 -4.173650 5.123406 5.337346 38 8 0 -3.051449 4.684937 4.564381 39 1 0 -4.615876 6.013612 4.870533 40 1 0 -3.848866 5.341679 6.360129 41 1 0 -1.711252 2.971098 2.813006 42 1 0 -1.541066 -0.937759 4.016067 43 1 0 0.826116 -1.748948 5.364465 44 1 0 3.289888 -1.435660 5.282994 45 1 0 4.338589 -0.063432 3.510797 46 1 0 2.957639 1.043953 1.775117 47 1 0 -0.148928 2.691633 0.803733 48 1 0 0.869260 1.557589 -0.052276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494328 0.000000 3 C 2.685672 1.439593 0.000000 4 C 3.434840 2.622801 1.404818 0.000000 5 C 4.795896 3.815876 2.408047 1.389693 0.000000 6 C 5.466839 4.205888 2.798848 2.437229 1.409402 7 C 5.073017 3.636046 2.470155 2.848782 2.440587 8 C 3.773731 2.296082 1.424514 2.437309 2.768753 9 N 3.665656 2.252497 2.265127 3.585065 4.132114 10 C 2.482993 1.366804 2.258342 3.649421 4.594789 11 C 3.009078 2.554487 3.717668 5.079703 6.083945 12 N 2.518828 2.851070 4.255046 5.449597 6.649999 13 C 1.536417 2.469179 3.829858 4.755629 6.068033 14 H 2.136289 2.753671 3.915796 4.777842 6.018740 15 C 2.509941 3.824059 5.131740 5.853312 7.224213 16 O 2.745242 4.220802 5.352326 5.799722 7.184033 17 N 3.727871 4.887530 6.268190 7.111562 8.463303 18 C 4.931819 6.216374 7.561314 8.285611 9.660880 19 H 5.608021 6.842579 8.157008 8.865925 10.220854 20 H 5.580550 6.810980 8.199638 8.996811 10.370200 21 H 4.842538 6.251998 7.514914 8.077632 9.464475 22 C 4.287036 5.098669 6.502639 7.542589 8.818329 23 C 3.780660 4.196195 5.577512 6.779180 7.965270 24 O 4.806951 4.953367 6.248091 7.545064 8.630119 25 H 5.189307 5.993293 7.418592 8.493478 9.769153 26 H 4.808932 5.539256 6.867835 7.878080 9.113491 27 H 3.883602 3.328244 4.335726 5.715903 6.609432 28 C 3.931536 3.514936 4.543419 5.872593 6.796384 29 C 3.867832 3.598779 4.521583 5.680562 6.616956 30 C 5.182099 4.919860 5.709835 6.799204 7.625838 31 C 6.264256 5.907352 6.699773 7.884439 8.638605 32 C 6.341804 5.896250 6.748288 8.052196 8.801948 33 C 5.276057 4.801787 5.740858 7.103696 7.919737 34 H 5.672832 5.166450 6.105819 7.504835 8.296095 35 H 7.357022 6.882565 7.706906 9.029908 9.726666 36 O 7.424410 7.100656 7.806626 8.903976 9.591052 37 C 7.226411 7.023634 7.667653 8.607634 9.309535 38 O 5.875949 5.713284 6.364756 7.264260 8.036117 39 H 7.670361 7.659727 8.408375 9.323221 10.109267 40 H 7.877487 7.552292 8.020588 8.872087 9.437468 41 H 3.117310 2.993614 3.892428 4.910134 5.927885 42 H 4.566982 3.216397 3.239130 4.504456 4.883826 43 H 5.945114 4.464179 3.458259 3.935721 3.430066 44 H 6.548842 5.290430 3.885189 3.412373 2.161485 45 H 5.550449 4.743768 3.394917 2.146047 1.086508 46 H 3.291143 2.965735 2.168783 1.086990 2.155657 47 H 1.098183 2.165225 3.239961 3.881168 5.220988 48 H 1.092859 2.162748 2.931796 3.260189 4.638447 6 7 8 9 10 6 C 0.000000 7 C 1.391097 0.000000 8 C 2.384531 1.397654 0.000000 9 N 3.722873 2.524451 1.383957 0.000000 10 C 4.582717 3.621302 2.249583 1.383092 0.000000 11 C 6.053171 5.007131 3.685992 2.538226 1.495611 12 N 6.896522 6.039035 4.652721 3.751529 2.444236 13 C 6.589327 5.997505 4.632550 4.131064 2.796384 14 H 6.515730 5.952249 4.661730 4.226942 3.060448 15 C 7.908986 7.431478 6.080171 5.635152 4.277310 16 O 8.056388 7.780065 6.497532 6.286493 4.978223 17 N 9.046150 8.439380 7.058764 6.404751 5.043251 18 C 10.343843 9.812722 8.440366 7.838849 6.468918 19 H 10.896439 10.366197 9.012300 8.403430 7.067661 20 H 10.997321 10.395014 9.004533 8.304846 6.936809 21 H 10.273320 9.876269 8.534627 8.090572 6.717429 22 C 9.193535 8.400626 7.025942 6.142973 4.872814 23 C 8.158714 7.230726 5.872381 4.840808 3.654010 24 O 8.641379 7.572572 6.284078 5.081044 4.114580 25 H 10.108401 9.262497 7.883630 6.917425 5.670290 26 H 9.468126 8.683126 7.353270 6.490308 5.304874 27 H 6.422805 5.270152 4.061239 2.783069 2.136607 28 C 6.669796 5.574449 4.370170 3.209432 2.506864 29 C 6.624096 5.700796 4.550551 3.705317 3.010078 30 C 7.542598 6.612481 5.614807 4.791374 4.307115 31 C 8.385470 7.314651 6.385427 5.381280 5.046054 32 C 8.447039 7.246238 6.293325 5.096551 4.811012 33 C 7.614500 6.396365 5.327879 4.040930 3.633952 34 H 7.925637 6.648749 5.606948 4.239512 3.903089 35 H 9.280431 8.027537 7.149193 5.911602 5.728136 36 O 9.321404 8.308552 7.487065 6.582383 6.321958 37 C 9.188224 8.343756 7.534404 6.833934 6.496952 38 O 8.034202 7.263782 6.377750 5.775298 5.336836 39 H 10.087652 9.279403 8.398876 7.687277 7.206207 40 H 9.245862 8.458375 7.805798 7.223655 7.057160 41 H 6.128813 5.389199 4.211072 3.649499 2.829570 42 H 4.234829 2.889143 2.135266 1.008479 2.129968 43 H 2.163373 1.086940 2.171386 2.861551 4.162594 44 H 1.086518 2.143646 3.373685 4.644591 5.610119 45 H 2.159702 3.414002 3.855068 5.217625 5.628313 46 H 3.423382 3.935729 3.430214 4.433855 4.212955 47 H 5.929927 5.573923 4.309813 4.195484 3.029891 48 H 5.530746 5.383766 4.219302 4.386143 3.357402 11 12 13 14 15 11 C 0.000000 12 N 1.496352 0.000000 13 C 2.612289 1.485883 0.000000 14 H 3.038813 2.111824 1.103160 0.000000 15 C 3.908056 2.512680 1.539927 2.136199 0.000000 16 O 4.872823 3.597855 2.403927 2.899534 1.225893 17 N 4.290102 2.797711 2.465749 2.920059 1.362964 18 C 5.718967 4.236013 3.827308 4.216865 2.441950 19 H 6.313769 4.829370 4.390897 4.528276 3.112128 20 H 6.026685 4.613792 4.495520 5.019600 3.212493 21 H 6.165464 4.702909 4.018599 4.457073 2.486641 22 C 3.815436 2.468349 2.814028 3.083135 2.459533 23 C 2.406822 1.368935 2.456121 2.826767 2.912360 24 O 2.689907 2.291007 3.586803 3.850996 4.135530 25 H 4.458100 3.240577 3.790893 4.161955 3.298408 26 H 4.336063 3.090447 3.274902 3.163113 3.020274 27 H 1.097108 2.091850 3.258317 3.384405 4.542431 28 C 1.532763 2.509079 3.735851 4.406897 4.756407 29 C 2.550676 3.197254 4.078410 4.951517 4.903634 30 C 3.795054 4.444897 5.392005 6.295759 6.067102 31 C 4.299653 5.069665 6.248448 7.067540 6.951077 32 C 3.846058 4.720620 6.076073 6.744897 6.888753 33 C 2.534860 3.495893 4.890426 5.453978 5.839627 34 H 2.711500 3.631417 5.075969 5.452259 6.064917 35 H 4.716698 5.583407 6.995794 7.602263 7.788293 36 O 5.655841 6.373670 7.495733 8.364431 8.093858 37 C 6.027244 6.608711 7.512510 8.471116 7.993851 38 O 5.021128 5.545900 6.294601 7.268548 6.810983 39 H 6.624650 7.001626 7.871366 8.880994 8.152917 40 H 6.759454 7.458648 8.309289 9.245971 8.865526 41 H 2.775506 3.170325 3.653841 4.582124 4.430668 42 H 2.825140 4.224022 4.860173 4.950034 6.355926 43 H 5.393475 6.584276 6.734968 6.672944 8.217303 44 H 7.059500 7.955970 7.669295 7.564749 8.989606 45 H 7.106822 7.579560 6.873540 6.804216 7.914120 46 H 5.519831 5.613804 4.680181 4.732926 5.537312 47 H 3.381839 2.883533 2.165755 3.042594 2.672294 48 H 4.018566 3.427016 2.135094 2.372720 2.727682 16 17 18 19 20 16 O 0.000000 17 N 2.281628 0.000000 18 C 2.779032 1.456222 0.000000 19 H 3.450067 2.113869 1.098252 0.000000 20 H 3.608022 2.102212 1.096229 1.782192 0.000000 21 H 2.305563 2.071659 1.089364 1.783678 1.789179 22 C 3.596333 1.451025 2.484185 2.777872 2.767811 23 C 4.128916 2.515103 3.819402 4.260515 4.035711 24 O 5.350967 3.614335 4.779769 5.130202 4.823640 25 H 4.340531 2.083706 2.613822 2.902366 2.456441 26 H 4.090438 2.119894 2.920084 2.794828 3.366140 27 H 5.602844 4.735332 6.158431 6.606225 6.463630 28 C 5.661671 4.993598 6.299171 7.032757 6.365179 29 C 5.572690 5.306091 6.489042 7.370817 6.502896 30 C 6.696100 6.333216 7.386940 8.312443 7.227937 31 C 7.721700 7.011898 8.056156 8.911431 7.794730 32 C 7.821213 6.821396 7.941921 8.673805 7.715745 33 C 6.841634 5.826713 7.067822 7.728314 6.996383 34 H 7.161883 5.933489 7.189615 7.715650 7.154447 35 H 8.770434 7.603864 8.679876 9.353599 8.388806 36 O 8.782774 8.131971 9.065141 9.963763 8.703044 37 C 8.500901 8.169272 9.020854 10.003880 8.674796 38 O 7.249619 7.147823 8.063290 9.063829 7.849242 39 H 8.613272 8.219607 8.914850 9.916591 8.457525 40 H 9.317831 9.133957 10.013922 11.007569 9.704909 41 H 4.907928 5.069965 6.223454 7.143382 6.350632 42 H 7.105417 6.984233 8.431473 8.978659 8.820747 43 H 8.665226 9.132601 10.542326 11.080244 11.077567 44 H 9.117330 10.128349 11.425448 11.966823 12.083676 45 H 7.732804 9.202387 10.323457 10.870893 11.068554 46 H 5.268929 6.864872 7.909131 8.488545 8.663879 47 H 2.721605 3.828294 4.891105 5.728043 5.394498 48 H 2.558970 4.067839 5.098300 5.679297 5.885336 21 22 23 24 25 21 H 0.000000 22 C 3.385541 0.000000 23 C 4.564967 1.523590 0.000000 24 O 5.625514 2.373910 1.225635 0.000000 25 H 3.630734 1.094344 2.106235 2.535707 0.000000 26 H 3.840659 1.102721 2.137974 2.754207 1.759685 27 H 6.735715 3.962967 2.497402 2.378335 4.567455 28 C 6.743927 4.519349 3.118656 3.102729 4.863841 29 C 6.745171 5.176097 3.999306 4.229879 5.482798 30 C 7.651096 6.161160 5.033041 5.069196 6.271847 31 C 8.468230 6.578737 5.376884 5.088650 6.541359 32 C 8.501236 6.125592 4.816211 4.263671 6.080109 33 C 7.654326 5.070415 3.644023 3.130147 5.201566 34 H 7.883002 4.961012 3.520938 2.728293 5.089896 35 H 9.313474 6.775659 5.499063 4.753372 6.625064 36 O 9.429930 7.764684 6.652532 6.354387 7.629471 37 C 9.225484 8.055562 7.061658 7.000242 7.973947 38 O 8.187762 7.174617 6.191251 6.331083 7.245753 39 H 9.099299 8.167086 7.335957 7.303218 7.968173 40 H 10.171711 9.049949 8.005495 7.945401 9.018397 41 H 6.316695 5.220613 4.210475 4.717150 5.656797 42 H 8.774829 6.543646 5.132941 5.133521 7.228060 43 H 10.684845 8.949551 7.681158 7.861818 9.762852 44 H 11.346592 10.257625 9.201308 9.638394 11.171586 45 H 10.036654 9.662967 8.899801 9.621739 10.629589 46 H 7.573633 7.491185 6.926350 7.823982 8.449707 47 H 4.694920 4.539251 4.087920 5.106278 5.287266 48 H 4.837275 4.829388 4.576056 5.667468 5.786656 26 27 28 29 30 26 H 0.000000 27 H 4.264124 0.000000 28 C 5.247978 2.129538 0.000000 29 C 6.052983 3.417947 1.413070 0.000000 30 C 7.093292 4.507885 2.382397 1.377396 0.000000 31 C 7.451833 4.724208 2.767257 2.425950 1.394290 32 C 6.865584 3.961067 2.450320 2.851153 2.421806 33 C 5.721727 2.556620 1.395908 2.435904 2.747169 34 H 5.432891 2.278819 2.143069 3.411857 3.831246 35 H 7.446401 4.639932 3.437038 3.935676 3.409819 36 O 8.680486 6.095548 4.124437 3.572387 2.263971 37 C 9.047993 6.676541 4.567658 3.593292 2.241582 38 O 8.168005 5.818689 3.704996 2.476353 1.375452 39 H 9.202761 7.297525 5.192076 4.211949 2.934035 40 H 10.028189 7.403130 5.326632 4.322002 3.023642 41 H 6.101538 3.811210 2.186195 1.084469 2.148992 42 H 6.871735 2.790936 3.226862 3.892662 4.793920 43 H 9.207918 5.495744 5.837398 6.073785 6.861355 44 H 10.509373 7.372043 7.622484 7.569261 8.406022 45 H 9.944590 7.657122 7.817545 7.559591 8.538239 46 H 7.837685 6.239886 6.338923 6.046424 7.181186 47 H 5.253098 4.398892 3.897582 3.468617 4.651595 48 H 5.216500 4.799160 5.019370 4.926973 6.215255 31 32 33 34 35 31 C 0.000000 32 C 1.379332 0.000000 33 C 2.374099 1.407604 0.000000 34 H 3.359608 2.155087 1.084762 0.000000 35 H 2.154067 1.084539 2.182358 2.506095 0.000000 36 O 1.373622 2.480478 3.697600 4.612372 2.805994 37 C 2.241009 3.596095 4.555169 5.581790 4.142786 38 O 2.263793 3.571663 4.106968 5.190281 4.417174 39 H 2.933178 4.212746 5.178792 6.175316 4.686363 40 H 3.022329 4.326056 5.315336 6.330689 4.790065 41 H 3.410135 3.935377 3.426746 4.317347 5.019864 42 H 5.135020 4.696745 3.718716 3.812572 5.385356 43 H 7.383249 7.219082 6.448007 6.624858 7.888743 44 H 9.197389 9.263869 8.492187 8.785332 10.049768 45 H 9.601275 9.828182 8.970175 9.367721 10.766485 46 H 8.358993 8.600016 7.649688 8.085093 9.617482 47 H 5.856127 6.152454 5.274436 5.848135 7.208237 48 H 7.336558 7.434368 6.355506 6.708614 8.447767 36 37 38 39 40 36 O 0.000000 37 C 1.433117 0.000000 38 O 2.320761 1.431456 0.000000 39 H 2.075310 1.098155 2.075221 0.000000 40 H 2.072244 1.095085 2.071689 1.805185 0.000000 41 H 4.411569 4.131359 2.792971 4.682644 4.771910 42 H 6.310340 6.738991 5.847787 7.648930 7.088858 43 H 8.332979 8.498685 7.554503 9.492976 8.551246 44 H 10.068535 9.936232 8.842548 10.870276 9.902240 45 H 10.505187 10.133991 8.847017 10.906961 10.216082 46 H 9.359333 8.954702 7.559490 9.572735 9.263978 47 H 6.898515 6.531887 5.151734 6.894058 7.182327 48 H 8.469584 8.197195 6.816581 8.612602 8.814703 41 42 43 44 45 41 H 0.000000 42 H 4.093346 0.000000 43 H 5.935235 2.842491 0.000000 44 H 7.108569 5.019076 2.484947 0.000000 45 H 6.804106 5.965743 4.314455 2.474564 0.000000 46 H 5.156514 5.402535 5.022660 4.308605 2.479094 47 H 2.560495 5.042779 6.439702 6.994555 5.920844 48 H 4.106932 5.346760 6.346349 6.579065 5.230625 46 47 48 46 H 0.000000 47 H 3.648177 0.000000 48 H 2.822147 1.748003 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.314850 1.575302 0.973856 2 6 0 1.957264 0.475325 0.192594 3 6 0 3.255872 -0.141404 0.268032 4 6 0 4.391643 0.051540 1.071966 5 6 0 5.509175 -0.747614 0.862866 6 6 0 5.517241 -1.739782 -0.138109 7 6 0 4.410044 -1.952035 -0.953104 8 6 0 3.287566 -1.146855 -0.740584 9 7 0 2.068474 -1.118629 -1.395073 10 6 0 1.275681 -0.143368 -0.817761 11 6 0 -0.137850 0.124842 -1.226230 12 7 0 -0.569570 1.454696 -0.693151 13 6 0 0.351461 2.346213 0.058348 14 1 0 0.971633 2.898256 -0.668011 15 6 0 -0.404439 3.401828 0.886397 16 8 0 0.078536 3.833397 1.927213 17 7 0 -1.592228 3.830376 0.373390 18 6 0 -2.326385 4.901070 1.033094 19 1 0 -2.312773 5.816922 0.427135 20 1 0 -3.369007 4.601356 1.190664 21 1 0 -1.848283 5.097833 1.991957 22 6 0 -2.057043 3.409585 -0.935180 23 6 0 -1.621005 2.015122 -1.367234 24 8 0 -2.214721 1.464925 -2.287542 25 1 0 -3.151314 3.397687 -0.939569 26 1 0 -1.749576 4.119742 -1.720759 27 1 0 -0.207535 0.189511 -2.319212 28 6 0 -1.079934 -1.000265 -0.783540 29 6 0 -1.063708 -1.446125 0.557248 30 6 0 -1.918804 -2.473239 0.890515 31 6 0 -2.761437 -3.070619 -0.046048 32 6 0 -2.790242 -2.657001 -1.361588 33 6 0 -1.931107 -1.599101 -1.713840 34 1 0 -1.954878 -1.215005 -2.728047 35 1 0 -3.450745 -3.120516 -2.086237 36 8 0 -3.479893 -4.077468 0.551375 37 6 0 -3.132591 -4.037676 1.941204 38 8 0 -2.077130 -3.085853 2.111787 39 1 0 -4.007066 -3.725437 2.527501 40 1 0 -2.785822 -5.027098 2.257442 41 1 0 -0.397232 -1.010110 1.293301 42 1 0 1.763544 -1.774000 -2.098305 43 1 0 4.419390 -2.716162 -1.726060 44 1 0 6.404832 -2.350836 -0.277089 45 1 0 6.392444 -0.608554 1.480116 46 1 0 4.394503 0.812164 1.848489 47 1 0 0.767161 1.201506 1.849252 48 1 0 2.042134 2.293187 1.361205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1653872 0.1517940 0.0964231 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2728.2275152364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/385260/Gau-25353.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.002180 0.000421 -0.005270 Ang= -0.66 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -1314.94059907 A.U. after 12 cycles NFock= 12 Conv=0.73D-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 0.000310906 -0.000179030 -0.000093519 2 6 0.000031615 0.000252459 0.000210664 3 6 -0.000011958 0.000021349 -0.000280066 4 6 0.000039405 0.000011104 0.000128223 5 6 -0.000066290 0.000015070 -0.000021728 6 6 -0.000008502 0.000010921 0.000023064 7 6 -0.000024984 0.000044943 -0.000057964 8 6 -0.000060462 -0.000132581 0.000191151 9 7 0.000058885 0.000176182 -0.000364247 10 6 0.000031717 -0.000288758 0.000197219 11 6 -0.000028684 0.000031093 0.000011030 12 7 -0.000077767 -0.000381689 -0.000170711 13 6 -0.000212973 0.000326626 -0.000007911 14 1 0.000039206 0.000038228 0.000013261 15 6 0.000016950 -0.000212734 -0.000097111 16 8 -0.000020509 0.000042381 -0.000039041 17 7 0.000015394 0.000116049 0.000013047 18 6 0.000038104 -0.000005812 0.000138152 19 1 0.000013365 -0.000033101 0.000021618 20 1 -0.000034304 0.000024551 -0.000035820 21 1 0.000037020 0.000056542 -0.000017862 22 6 -0.000075789 0.000005524 -0.000014382 23 6 0.000067906 0.000108026 0.000165440 24 8 0.000014656 0.000005974 0.000017063 25 1 -0.000010613 -0.000019754 -0.000035154 26 1 0.000030286 -0.000043248 -0.000019122 27 1 0.000004216 -0.000021653 -0.000007515 28 6 0.000129627 0.000137667 -0.000007862 29 6 -0.000030918 -0.000035947 -0.000024100 30 6 -0.000104677 -0.000025409 -0.000015769 31 6 0.000018915 0.000097700 -0.000036969 32 6 0.000061293 -0.000022613 -0.000038194 33 6 -0.000147499 0.000021088 0.000052729 34 1 0.000004906 -0.000018042 0.000000876 35 1 -0.000020250 -0.000020601 -0.000022432 36 8 0.000031898 -0.000057222 0.000095882 37 6 0.000018134 0.000001706 -0.000062222 38 8 0.000061851 -0.000017682 0.000116342 39 1 -0.000034134 0.000009868 -0.000054474 40 1 -0.000011024 0.000019511 -0.000005038 41 1 -0.000000562 -0.000005016 0.000011786 42 1 -0.000045050 -0.000018448 0.000091498 43 1 -0.000012144 -0.000019029 0.000005638 44 1 0.000009589 -0.000010256 0.000007496 45 1 0.000015175 0.000012514 0.000002479 46 1 0.000005954 -0.000002432 -0.000023448 47 1 -0.000075075 0.000039639 -0.000001932 48 1 0.000007195 -0.000055659 0.000039932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381689 RMS 0.000097155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000268654 RMS 0.000038076 Search for a local minimum. Step number 24 out of a maximum of 288 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 19 20 21 22 23 24 DE= -1.46D-05 DEPred=-1.44D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 5.0454D+00 3.9433D-01 Trust test= 1.01D+00 RLast= 1.31D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00094 0.00122 0.00256 0.00523 0.00755 Eigenvalues --- 0.00920 0.01211 0.01371 0.01448 0.01513 Eigenvalues --- 0.01846 0.01901 0.02235 0.02521 0.02541 Eigenvalues --- 0.02677 0.02707 0.02746 0.02809 0.02813 Eigenvalues --- 0.02814 0.02819 0.02823 0.02833 0.02859 Eigenvalues --- 0.02864 0.02866 0.02868 0.02877 0.02884 Eigenvalues --- 0.03060 0.03109 0.03611 0.03871 0.04216 Eigenvalues --- 0.04909 0.05570 0.05695 0.06134 0.06212 Eigenvalues --- 0.06617 0.06779 0.07001 0.07450 0.07545 Eigenvalues --- 0.07805 0.09243 0.09948 0.09983 0.10354 Eigenvalues --- 0.11798 0.11943 0.12063 0.15599 0.15824 Eigenvalues --- 0.15917 0.15979 0.15994 0.16000 0.16001 Eigenvalues --- 0.16005 0.16019 0.16074 0.16315 0.18038 Eigenvalues --- 0.19216 0.19753 0.20655 0.21511 0.22003 Eigenvalues --- 0.22434 0.22597 0.22674 0.23225 0.23590 Eigenvalues --- 0.23727 0.23780 0.24397 0.24520 0.24670 Eigenvalues --- 0.24772 0.24948 0.25183 0.25513 0.27959 Eigenvalues --- 0.28299 0.28796 0.30127 0.30494 0.30770 Eigenvalues --- 0.31567 0.31684 0.31745 0.31803 0.31919 Eigenvalues --- 0.32121 0.32138 0.32180 0.32224 0.32470 Eigenvalues --- 0.32593 0.32860 0.33251 0.33265 0.33323 Eigenvalues --- 0.33357 0.33392 0.33448 0.33518 0.34285 Eigenvalues --- 0.36138 0.37065 0.37756 0.38019 0.39588 Eigenvalues --- 0.41413 0.44417 0.45688 0.47225 0.48825 Eigenvalues --- 0.49994 0.50622 0.51066 0.51262 0.52760 Eigenvalues --- 0.53120 0.54609 0.55659 0.55853 0.55912 Eigenvalues --- 0.56863 0.57029 0.57304 0.58955 0.62223 Eigenvalues --- 0.73794 0.99419 1.00106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.19830317D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25522 -0.06830 -0.47332 0.27966 0.00674 Iteration 1 RMS(Cart)= 0.00951620 RMS(Int)= 0.00003681 Iteration 2 RMS(Cart)= 0.00005047 RMS(Int)= 0.00000650 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82387 0.00004 0.00012 -0.00010 0.00004 2.82391 R2 2.90341 0.00015 0.00010 0.00011 0.00022 2.90362 R3 2.07526 0.00004 0.00007 -0.00008 -0.00001 2.07526 R4 2.06520 -0.00001 0.00015 -0.00006 0.00010 2.06530 R5 2.72044 -0.00007 0.00004 -0.00010 -0.00006 2.72038 R6 2.58289 0.00009 0.00031 -0.00001 0.00030 2.58319 R7 2.65472 0.00001 0.00000 0.00003 0.00004 2.65476 R8 2.69194 0.00013 0.00030 0.00006 0.00036 2.69230 R9 2.62614 -0.00004 0.00002 -0.00007 -0.00005 2.62609 R10 2.05411 0.00002 0.00003 0.00000 0.00003 2.05415 R11 2.66338 0.00001 -0.00006 0.00003 -0.00003 2.66336 R12 2.05320 0.00002 0.00004 -0.00001 0.00003 2.05323 R13 2.62879 -0.00001 0.00003 0.00000 0.00002 2.62882 R14 2.05322 0.00001 0.00004 -0.00003 0.00001 2.05323 R15 2.64118 -0.00007 -0.00004 -0.00005 -0.00010 2.64109 R16 2.05402 0.00002 0.00003 -0.00001 0.00002 2.05404 R17 2.61530 -0.00006 -0.00028 0.00006 -0.00021 2.61509 R18 2.61366 -0.00027 -0.00048 -0.00006 -0.00054 2.61313 R19 1.90575 0.00009 0.00017 -0.00004 0.00014 1.90589 R20 2.82630 0.00002 -0.00045 0.00011 -0.00034 2.82595 R21 2.82769 -0.00003 0.00019 0.00011 0.00029 2.82798 R22 2.07323 0.00002 -0.00014 -0.00002 -0.00015 2.07308 R23 2.89650 0.00007 -0.00004 0.00033 0.00029 2.89680 R24 2.80791 0.00000 0.00025 0.00003 0.00027 2.80818 R25 2.58691 -0.00014 0.00001 -0.00024 -0.00023 2.58668 R26 2.08467 -0.00003 0.00000 0.00002 0.00002 2.08469 R27 2.91004 -0.00003 -0.00018 -0.00002 -0.00018 2.90986 R28 2.31660 0.00002 -0.00033 0.00017 -0.00017 2.31644 R29 2.57563 -0.00005 0.00020 -0.00020 0.00001 2.57564 R30 2.75186 -0.00007 -0.00008 -0.00011 -0.00019 2.75167 R31 2.74204 0.00007 0.00028 -0.00002 0.00025 2.74229 R32 2.07540 0.00000 0.00016 -0.00015 0.00001 2.07540 R33 2.07157 0.00004 -0.00006 0.00011 0.00004 2.07161 R34 2.05860 0.00006 0.00011 0.00003 0.00014 2.05874 R35 2.87917 0.00006 0.00001 0.00009 0.00009 2.87926 R36 2.06801 0.00001 0.00008 -0.00017 -0.00009 2.06792 R37 2.08384 0.00005 0.00009 0.00005 0.00015 2.08399 R38 2.31612 -0.00001 -0.00011 0.00015 0.00004 2.31615 R39 2.67032 -0.00005 0.00000 -0.00001 -0.00001 2.67031 R40 2.63788 0.00009 0.00021 0.00015 0.00036 2.63824 R41 2.60290 0.00002 -0.00010 0.00009 -0.00001 2.60289 R42 2.04935 0.00000 0.00007 -0.00005 0.00001 2.04936 R43 2.63483 -0.00005 0.00011 -0.00012 -0.00001 2.63482 R44 2.59923 0.00003 -0.00003 0.00012 0.00009 2.59932 R45 2.60656 0.00004 -0.00006 0.00009 0.00003 2.60659 R46 2.59577 0.00000 -0.00005 0.00002 -0.00004 2.59573 R47 2.65999 -0.00005 0.00015 -0.00015 0.00000 2.65998 R48 2.04948 0.00002 0.00003 -0.00001 0.00002 2.04950 R49 2.04990 0.00001 0.00002 -0.00011 -0.00009 2.04981 R50 2.70820 0.00001 0.00006 0.00003 0.00008 2.70828 R51 2.70506 -0.00002 -0.00009 -0.00005 -0.00014 2.70492 R52 2.07521 0.00004 0.00008 0.00007 0.00015 2.07536 R53 2.06941 0.00000 0.00000 -0.00011 -0.00011 2.06930 A1 1.90432 0.00002 0.00098 0.00008 0.00106 1.90538 A2 1.96125 -0.00001 -0.00039 0.00036 -0.00003 1.96122 A3 1.96357 0.00000 -0.00060 0.00003 -0.00057 1.96299 A4 1.91034 -0.00008 -0.00012 -0.00030 -0.00042 1.90992 A5 1.87432 0.00005 0.00021 -0.00024 -0.00003 1.87429 A6 1.84726 0.00003 -0.00008 0.00002 -0.00006 1.84720 A7 2.31278 0.00003 -0.00047 0.00003 -0.00045 2.31233 A8 2.10052 0.00000 0.00056 -0.00004 0.00052 2.10104 A9 1.86988 -0.00003 -0.00008 0.00001 -0.00007 1.86981 A10 2.34683 0.00009 0.00027 0.00003 0.00030 2.34713 A11 1.86016 -0.00004 -0.00010 0.00002 -0.00009 1.86008 A12 2.07618 -0.00005 -0.00016 -0.00004 -0.00020 2.07598 A13 2.07723 0.00000 0.00008 0.00001 0.00009 2.07732 A14 2.10256 -0.00001 0.00000 -0.00002 -0.00001 2.10255 A15 2.10339 0.00000 -0.00008 0.00000 -0.00008 2.10331 A16 2.11330 0.00003 0.00004 0.00003 0.00007 2.11337 A17 2.08823 -0.00002 -0.00009 -0.00002 -0.00011 2.08812 A18 2.08165 -0.00001 0.00005 -0.00001 0.00004 2.08169 A19 2.11641 -0.00001 -0.00002 -0.00003 -0.00005 2.11636 A20 2.08452 0.00000 0.00010 -0.00006 0.00004 2.08457 A21 2.08225 0.00001 -0.00008 0.00009 0.00001 2.08226 A22 2.05130 0.00000 0.00002 0.00002 0.00003 2.05134 A23 2.11419 0.00000 -0.00009 0.00006 -0.00004 2.11416 A24 2.11769 0.00000 0.00008 -0.00007 0.00000 2.11769 A25 2.13193 0.00002 0.00005 0.00002 0.00007 2.13200 A26 1.87638 -0.00003 -0.00005 -0.00005 -0.00010 1.87628 A27 2.27481 0.00001 0.00000 0.00003 0.00003 2.27485 A28 1.89854 0.00006 0.00024 -0.00001 0.00023 1.89877 A29 2.19304 -0.00006 -0.00057 -0.00018 -0.00074 2.19230 A30 2.18461 0.00000 -0.00009 -0.00013 -0.00022 2.18438 A31 1.91973 0.00004 -0.00001 0.00002 0.00001 1.91974 A32 2.20435 -0.00002 -0.00039 -0.00002 -0.00041 2.20394 A33 2.15820 -0.00002 0.00034 -0.00002 0.00033 2.15853 A34 1.91215 0.00004 -0.00015 -0.00013 -0.00030 1.91185 A35 1.92057 0.00000 0.00050 -0.00024 0.00027 1.92084 A36 1.95022 -0.00002 0.00041 0.00007 0.00049 1.95071 A37 1.85897 -0.00002 -0.00036 -0.00022 -0.00057 1.85840 A38 1.95211 -0.00005 -0.00048 0.00019 -0.00028 1.95183 A39 1.86707 0.00004 0.00006 0.00032 0.00037 1.86745 A40 2.13480 0.00002 0.00128 0.00018 0.00144 2.13624 A41 1.99326 -0.00007 0.00014 0.00077 0.00093 1.99419 A42 2.07089 0.00006 -0.00025 0.00002 -0.00022 2.07067 A43 1.97033 0.00000 0.00081 0.00062 0.00141 1.97173 A44 1.86599 -0.00003 0.00004 -0.00044 -0.00039 1.86560 A45 1.90851 0.00005 0.00045 0.00005 0.00050 1.90902 A46 1.89200 -0.00002 -0.00045 -0.00018 -0.00063 1.89137 A47 1.95949 -0.00001 -0.00072 -0.00017 -0.00088 1.95861 A48 1.86186 0.00000 -0.00016 0.00008 -0.00009 1.86177 A49 2.09957 0.00006 0.00052 0.00042 0.00093 2.10049 A50 2.02742 0.00001 -0.00074 -0.00027 -0.00098 2.02644 A51 2.15582 -0.00007 0.00023 -0.00016 0.00006 2.15588 A52 2.09442 -0.00007 0.00010 -0.00029 -0.00017 2.09425 A53 2.12636 0.00002 -0.00003 -0.00035 -0.00035 2.12601 A54 2.04910 0.00005 -0.00010 0.00058 0.00051 2.04960 A55 1.93578 -0.00008 0.00016 -0.00026 -0.00009 1.93569 A56 1.92154 0.00006 -0.00021 0.00025 0.00004 1.92158 A57 1.88630 0.00004 0.00033 0.00010 0.00043 1.88672 A58 1.89557 0.00000 -0.00009 0.00011 0.00002 1.89559 A59 1.90666 0.00001 -0.00026 0.00003 -0.00023 1.90643 A60 1.91801 -0.00003 0.00007 -0.00024 -0.00017 1.91784 A61 2.01471 -0.00005 -0.00036 -0.00057 -0.00094 2.01377 A62 1.90401 0.00002 -0.00006 -0.00001 -0.00007 1.90395 A63 1.94592 0.00001 -0.00018 0.00046 0.00028 1.94620 A64 1.84947 0.00002 0.00029 -0.00025 0.00003 1.84950 A65 1.88347 0.00002 0.00043 0.00020 0.00064 1.88411 A66 1.85767 -0.00001 -0.00008 0.00020 0.00012 1.85779 A67 2.04302 0.00000 -0.00051 -0.00022 -0.00074 2.04229 A68 2.16281 -0.00003 0.00013 0.00033 0.00046 2.16327 A69 2.07734 0.00002 0.00038 -0.00011 0.00027 2.07762 A70 2.09277 0.00001 0.00050 0.00002 0.00051 2.09329 A71 2.09116 0.00001 -0.00029 0.00002 -0.00028 2.09088 A72 2.09902 -0.00003 -0.00018 -0.00003 -0.00022 2.09880 A73 2.04624 0.00002 0.00008 0.00002 0.00010 2.04635 A74 2.12257 -0.00001 0.00016 -0.00004 0.00012 2.12269 A75 2.11427 -0.00001 -0.00024 0.00001 -0.00023 2.11404 A76 2.13193 0.00002 0.00011 0.00002 0.00013 2.13206 A77 2.23752 -0.00003 -0.00004 -0.00004 -0.00008 2.23745 A78 1.91349 0.00001 -0.00007 0.00000 -0.00006 1.91343 A79 2.12327 -0.00003 -0.00007 -0.00008 -0.00015 2.12312 A80 1.91558 0.00001 -0.00001 -0.00003 -0.00004 1.91554 A81 2.24425 0.00001 0.00008 0.00010 0.00018 2.24443 A82 2.03902 0.00002 -0.00003 0.00013 0.00010 2.03911 A83 2.11978 0.00002 0.00012 0.00004 0.00016 2.11994 A84 2.12435 -0.00004 -0.00009 -0.00016 -0.00025 2.12410 A85 2.12681 -0.00001 0.00010 -0.00006 0.00004 2.12685 A86 2.07666 0.00000 0.00009 -0.00016 -0.00007 2.07659 A87 2.07912 0.00001 -0.00017 0.00022 0.00005 2.07917 A88 1.84906 -0.00002 -0.00008 -0.00020 -0.00028 1.84878 A89 1.88885 0.00001 -0.00005 -0.00008 -0.00012 1.88873 A90 1.90994 -0.00001 -0.00009 0.00002 -0.00007 1.90987 A91 1.90891 -0.00001 -0.00003 0.00000 -0.00003 1.90888 A92 1.91183 0.00001 0.00007 0.00002 0.00010 1.91193 A93 1.91015 -0.00001 0.00002 -0.00004 -0.00001 1.91014 A94 1.93358 0.00001 0.00007 0.00006 0.00014 1.93372 A95 1.84961 -0.00002 -0.00003 -0.00025 -0.00027 1.84934 D1 2.58285 0.00007 0.00114 -0.00040 0.00074 2.58359 D2 -0.55859 0.00009 0.00247 0.00002 0.00251 -0.55608 D3 -1.57827 -0.00004 0.00141 -0.00048 0.00093 -1.57735 D4 1.56348 -0.00002 0.00274 -0.00006 0.00269 1.56616 D5 0.50462 -0.00001 0.00060 -0.00018 0.00043 0.50505 D6 -2.63681 0.00001 0.00194 0.00025 0.00219 -2.63462 D7 0.86150 -0.00009 -0.00462 -0.00111 -0.00573 0.85576 D8 -1.21748 -0.00005 -0.00456 -0.00097 -0.00552 -1.22300 D9 3.05630 -0.00006 -0.00462 -0.00085 -0.00546 3.05084 D10 -1.29115 -0.00003 -0.00468 -0.00143 -0.00612 -1.29727 D11 2.91306 0.00001 -0.00463 -0.00128 -0.00590 2.90716 D12 0.90365 0.00000 -0.00469 -0.00116 -0.00584 0.89780 D13 2.99442 -0.00005 -0.00464 -0.00117 -0.00582 2.98860 D14 0.91545 -0.00001 -0.00459 -0.00103 -0.00561 0.90984 D15 -1.09396 -0.00002 -0.00465 -0.00091 -0.00555 -1.09951 D16 -0.01053 0.00005 0.00220 0.00062 0.00283 -0.00770 D17 3.13708 0.00002 0.00107 0.00000 0.00107 3.13815 D18 3.13092 0.00003 0.00100 0.00024 0.00124 3.13216 D19 -0.00465 0.00000 -0.00013 -0.00039 -0.00052 -0.00518 D20 3.13817 -0.00002 -0.00137 -0.00013 -0.00151 3.13667 D21 -0.04813 -0.00004 -0.00249 -0.00064 -0.00313 -0.05126 D22 -0.00330 0.00000 -0.00034 0.00020 -0.00015 -0.00344 D23 3.09358 -0.00003 -0.00146 -0.00031 -0.00177 3.09182 D24 -3.13967 -0.00003 -0.00104 -0.00075 -0.00179 -3.14146 D25 0.00600 -0.00003 -0.00114 -0.00059 -0.00173 0.00426 D26 -0.00467 0.00000 0.00020 -0.00006 0.00014 -0.00453 D27 3.14100 0.00000 0.00010 0.00009 0.00019 3.14120 D28 3.14153 0.00001 0.00048 0.00051 0.00098 -3.14068 D29 0.01080 0.00001 0.00056 0.00043 0.00099 0.01179 D30 0.00484 -0.00001 -0.00045 0.00000 -0.00045 0.00439 D31 -3.12589 -0.00002 -0.00037 -0.00008 -0.00045 -3.12634 D32 0.00107 0.00000 0.00002 0.00005 0.00007 0.00115 D33 -3.13939 0.00000 0.00008 0.00010 0.00019 -3.13921 D34 3.13858 0.00000 0.00012 -0.00010 0.00002 3.13861 D35 -0.00188 0.00000 0.00018 -0.00005 0.00014 -0.00175 D36 0.00268 0.00000 -0.00001 0.00002 0.00001 0.00269 D37 -3.13943 0.00000 0.00005 -0.00012 -0.00006 -3.13949 D38 -3.14004 0.00000 -0.00007 -0.00003 -0.00010 -3.14014 D39 0.00104 -0.00001 -0.00001 -0.00017 -0.00018 0.00086 D40 -0.00257 0.00000 -0.00022 -0.00008 -0.00031 -0.00287 D41 3.13895 0.00000 0.00008 -0.00013 -0.00005 3.13890 D42 3.13954 0.00000 -0.00029 0.00006 -0.00023 3.13931 D43 -0.00213 0.00000 0.00002 0.00001 0.00003 -0.00210 D44 -0.00118 0.00001 0.00045 0.00007 0.00053 -0.00065 D45 3.12682 0.00002 0.00035 0.00017 0.00052 3.12734 D46 3.14048 0.00001 0.00015 0.00012 0.00027 3.14075 D47 -0.01470 0.00002 0.00005 0.00021 0.00026 -0.01444 D48 -0.01299 -0.00001 -0.00078 -0.00032 -0.00110 -0.01409 D49 -3.03271 0.00002 0.00268 0.00243 0.00510 -3.02761 D50 3.14067 -0.00002 -0.00069 -0.00040 -0.00109 3.13958 D51 0.12095 0.00001 0.00277 0.00234 0.00511 0.12606 D52 0.01030 0.00001 0.00071 0.00007 0.00079 0.01109 D53 -3.08800 0.00003 0.00181 0.00057 0.00238 -3.08562 D54 3.03075 -0.00002 -0.00276 -0.00266 -0.00542 3.02533 D55 -0.06755 0.00000 -0.00166 -0.00217 -0.00383 -0.07138 D56 0.32388 0.00002 0.00368 0.00232 0.00600 0.32987 D57 2.36214 0.00002 0.00345 0.00184 0.00529 2.36743 D58 -1.84956 0.00006 0.00412 0.00212 0.00624 -1.84332 D59 -2.86820 -0.00001 0.00241 0.00175 0.00416 -2.86404 D60 -0.82993 0.00000 0.00218 0.00127 0.00345 -0.82649 D61 1.24155 0.00004 0.00285 0.00155 0.00440 1.24595 D62 0.05113 -0.00002 -0.00568 -0.00358 -0.00927 0.04186 D63 2.75665 0.00005 -0.00287 -0.00118 -0.00404 2.75260 D64 -2.02559 -0.00003 -0.00600 -0.00309 -0.00910 -2.03469 D65 0.67993 0.00003 -0.00319 -0.00069 -0.00387 0.67605 D66 2.22347 -0.00004 -0.00560 -0.00345 -0.00906 2.21441 D67 -1.35420 0.00002 -0.00279 -0.00105 -0.00383 -1.35803 D68 0.88286 -0.00002 -0.00402 -0.00687 -0.01089 0.87196 D69 -2.23567 -0.00002 -0.00505 -0.00697 -0.01204 -2.24771 D70 -1.26809 -0.00002 -0.00378 -0.00688 -0.01065 -1.27874 D71 1.89656 -0.00003 -0.00481 -0.00699 -0.01179 1.88477 D72 2.98588 0.00000 -0.00312 -0.00692 -0.01004 2.97584 D73 -0.13265 -0.00001 -0.00416 -0.00702 -0.01118 -0.14383 D74 -0.64426 0.00006 0.00655 0.00321 0.00977 -0.63449 D75 1.41958 0.00001 0.00679 0.00293 0.00972 1.42930 D76 -2.81134 0.00000 0.00588 0.00280 0.00869 -2.80265 D77 2.95183 0.00002 0.00349 0.00053 0.00403 2.95587 D78 -1.26751 -0.00003 0.00373 0.00024 0.00398 -1.26353 D79 0.78475 -0.00004 0.00282 0.00012 0.00295 0.78771 D80 -3.07580 -0.00003 -0.00316 -0.00004 -0.00320 -3.07899 D81 0.06000 -0.00003 -0.00266 -0.00065 -0.00331 0.05669 D82 -0.35313 0.00003 -0.00004 0.00230 0.00225 -0.35088 D83 2.78266 0.00002 0.00046 0.00169 0.00214 2.78480 D84 0.42119 -0.00002 -0.00486 -0.00120 -0.00605 0.41514 D85 -2.74894 0.00003 -0.00415 -0.00152 -0.00566 -2.75460 D86 2.62221 0.00002 -0.00399 -0.00048 -0.00448 2.61773 D87 -0.54792 0.00007 -0.00328 -0.00080 -0.00409 -0.55201 D88 -1.59087 0.00000 -0.00505 -0.00075 -0.00579 -1.59666 D89 1.52218 0.00005 -0.00434 -0.00107 -0.00541 1.51678 D90 -3.05870 -0.00005 0.00111 -0.00069 0.00044 -3.05826 D91 -0.09624 -0.00005 0.00138 -0.00099 0.00040 -0.09583 D92 0.05334 0.00001 0.00185 -0.00101 0.00085 0.05419 D93 3.01580 0.00001 0.00212 -0.00131 0.00082 3.01662 D94 1.92502 -0.00001 -0.00686 -0.00016 -0.00702 1.91800 D95 -2.25968 -0.00003 -0.00701 -0.00002 -0.00702 -2.26670 D96 -0.16462 0.00000 -0.00685 -0.00010 -0.00695 -0.17156 D97 -1.04522 -0.00001 -0.00713 0.00022 -0.00691 -1.05213 D98 1.05326 -0.00003 -0.00727 0.00036 -0.00691 1.04636 D99 -3.13486 0.00000 -0.00711 0.00028 -0.00683 3.14150 D100 0.54283 0.00002 0.00138 0.00336 0.00475 0.54758 D101 2.62222 0.00003 0.00147 0.00264 0.00412 2.62633 D102 -1.61433 0.00003 0.00123 0.00315 0.00439 -1.60994 D103 -2.77345 0.00001 0.00165 0.00298 0.00465 -2.76880 D104 -0.69407 0.00001 0.00174 0.00227 0.00402 -0.69005 D105 1.35257 0.00002 0.00150 0.00278 0.00429 1.35686 D106 -0.30656 -0.00001 -0.00199 -0.00392 -0.00591 -0.31247 D107 2.84053 0.00000 -0.00246 -0.00334 -0.00581 2.83472 D108 -2.41580 -0.00001 -0.00190 -0.00337 -0.00527 -2.42107 D109 0.73130 -0.00001 -0.00238 -0.00279 -0.00517 0.72613 D110 1.88311 -0.00002 -0.00215 -0.00357 -0.00571 1.87740 D111 -1.25298 -0.00002 -0.00262 -0.00299 -0.00561 -1.25859 D112 -3.12527 0.00000 -0.00101 -0.00037 -0.00138 -3.12665 D113 0.00152 -0.00001 -0.00097 -0.00099 -0.00196 -0.00044 D114 -0.00684 0.00000 0.00003 -0.00026 -0.00023 -0.00707 D115 3.11994 -0.00001 0.00007 -0.00088 -0.00081 3.11913 D116 3.11448 0.00001 0.00117 0.00047 0.00164 3.11612 D117 -0.06444 0.00001 0.00162 0.00048 0.00210 -0.06234 D118 -0.00397 0.00000 0.00012 0.00036 0.00048 -0.00349 D119 3.10029 0.00000 0.00057 0.00037 0.00095 3.10124 D120 0.01253 0.00000 -0.00028 0.00002 -0.00027 0.01226 D121 3.12812 -0.00001 -0.00014 -0.00064 -0.00078 3.12734 D122 -3.11434 0.00000 -0.00033 0.00063 0.00031 -3.11403 D123 0.00126 0.00000 -0.00018 -0.00002 -0.00020 0.00106 D124 -0.00748 0.00001 0.00040 0.00014 0.00054 -0.00694 D125 3.12112 0.00000 0.00029 -0.00052 -0.00024 3.12088 D126 -3.12738 0.00001 0.00028 0.00068 0.00096 -3.12641 D127 0.00121 0.00000 0.00017 0.00002 0.00019 0.00141 D128 3.09126 -0.00003 -0.00117 -0.00189 -0.00306 3.08821 D129 -0.07370 -0.00003 -0.00104 -0.00247 -0.00351 -0.07721 D130 -0.00357 0.00000 -0.00023 -0.00005 -0.00028 -0.00385 D131 -3.13591 0.00000 0.00005 -0.00046 -0.00042 -3.13633 D132 -3.12951 0.00001 -0.00010 0.00075 0.00066 -3.12885 D133 0.02133 0.00001 0.00018 0.00034 0.00051 0.02185 D134 0.07172 0.00003 0.00077 0.00244 0.00321 0.07493 D135 -3.08403 0.00002 0.00065 0.00171 0.00236 -3.08167 D136 0.00912 0.00000 -0.00002 -0.00020 -0.00022 0.00890 D137 -3.09509 0.00000 -0.00048 -0.00021 -0.00068 -3.09577 D138 3.14144 -0.00001 -0.00030 0.00022 -0.00008 3.14136 D139 0.03723 -0.00001 -0.00075 0.00021 -0.00054 0.03669 D140 -0.11658 -0.00005 -0.00140 -0.00395 -0.00535 -0.12194 D141 1.96577 -0.00004 -0.00140 -0.00395 -0.00535 1.96042 D142 -2.19632 -0.00004 -0.00139 -0.00386 -0.00525 -2.20157 D143 0.11731 0.00005 0.00151 0.00396 0.00547 0.12277 D144 -1.96386 0.00005 0.00161 0.00396 0.00557 -1.95829 D145 2.19626 0.00004 0.00145 0.00389 0.00535 2.20160 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.041568 0.001800 NO RMS Displacement 0.009522 0.001200 NO Predicted change in Energy=-3.755398D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041238 1.628428 0.550978 2 6 0 0.005355 0.754767 1.762434 3 6 0 1.092658 0.281005 2.578316 4 6 0 2.487796 0.443357 2.550089 5 6 0 3.258626 -0.177279 3.525696 6 6 0 2.663080 -0.961986 4.533631 7 6 0 1.285123 -1.145522 4.585916 8 6 0 0.512311 -0.519938 3.603725 9 7 0 -0.855862 -0.534158 3.396539 10 6 0 -1.147045 0.243567 2.290867 11 6 0 -2.537061 0.514460 1.810469 12 7 0 -2.488889 1.044383 0.411761 13 6 0 -1.215554 1.193925 -0.339592 14 1 0 -0.947363 0.213258 -0.767787 15 6 0 -1.348606 2.170908 -1.522333 16 8 0 -0.382781 2.827220 -1.895207 17 7 0 -2.570641 2.221666 -2.123776 18 6 0 -2.762619 3.037769 -3.314325 19 1 0 -2.907548 2.407756 -4.202156 20 1 0 -3.643138 3.679470 -3.193204 21 1 0 -1.872902 3.651415 -3.451141 22 6 0 -3.644672 1.319756 -1.751118 23 6 0 -3.650791 0.878866 -0.292676 24 8 0 -4.674574 0.397691 0.179096 25 1 0 -4.604564 1.817611 -1.919156 26 1 0 -3.648523 0.413900 -2.380065 27 1 0 -3.109822 -0.420281 1.769538 28 6 0 -3.289976 1.460438 2.752851 29 6 0 -2.689838 2.672194 3.163022 30 6 0 -3.408115 3.471714 4.024446 31 6 0 -4.669922 3.110041 4.494624 32 6 0 -5.273105 1.929466 4.113816 33 6 0 -4.556278 1.108086 3.223402 34 1 0 -5.013599 0.191785 2.865830 35 1 0 -6.256801 1.653322 4.477591 36 8 0 -5.139467 4.074278 5.352853 37 6 0 -4.164855 5.124881 5.335148 38 8 0 -3.038665 4.677691 4.573195 39 1 0 -4.597616 6.016672 4.862344 40 1 0 -3.847793 5.343475 6.360219 41 1 0 -1.698923 2.958013 2.827634 42 1 0 -1.539365 -0.942208 4.015809 43 1 0 0.828198 -1.753171 5.362737 44 1 0 3.291247 -1.433508 5.284369 45 1 0 4.338375 -0.056641 3.514729 46 1 0 2.956725 1.048772 1.778621 47 1 0 -0.149787 2.691067 0.805951 48 1 0 0.868525 1.557449 -0.050475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494349 0.000000 3 C 2.685399 1.439563 0.000000 4 C 3.434654 2.622954 1.404836 0.000000 5 C 4.795688 3.815963 2.408105 1.389668 0.000000 6 C 5.466726 4.205980 2.799019 2.437243 1.409387 7 C 5.072943 3.636063 2.470320 2.848781 2.440549 8 C 3.773746 2.296134 1.424702 2.437340 2.768709 9 N 3.665734 2.252403 2.265107 3.584977 4.131955 10 C 2.483518 1.366965 2.258384 3.649545 4.594763 11 C 3.009381 2.554200 3.717385 5.079496 6.083625 12 N 2.520215 2.851219 4.254902 5.449869 6.650036 13 C 1.536531 2.470221 3.830855 4.756933 6.069509 14 H 2.136097 2.757339 3.919525 4.781376 6.023027 15 C 2.510401 3.824704 5.132916 5.855513 7.226560 16 O 2.745465 4.221854 5.354675 5.803764 7.188397 17 N 3.728823 4.887758 6.268620 7.113029 8.464740 18 C 4.932822 6.216692 7.562151 8.287894 9.663220 19 H 5.604942 6.840593 8.154724 8.863488 10.218797 20 H 5.585639 6.813497 8.202913 9.002566 10.375572 21 H 4.844010 6.252983 7.517218 8.082208 9.469305 22 C 4.287151 5.097740 6.501176 7.541592 8.817108 23 C 3.781860 4.195984 5.576768 6.778881 7.964638 24 O 4.808411 4.953403 6.247467 7.544749 8.629368 25 H 5.192427 5.994589 7.419350 8.494957 9.770146 26 H 4.804019 5.534195 6.861632 7.871575 9.106932 27 H 3.885654 3.329432 4.336676 5.717382 6.610618 28 C 3.928201 3.512564 4.541917 5.870112 6.794379 29 C 3.863587 3.591969 4.512975 5.670211 6.605699 30 C 5.176731 4.914294 5.703410 6.790173 7.616386 31 C 6.258773 5.905116 6.699479 7.881964 8.637544 32 C 6.336945 5.896699 6.752639 8.055144 8.807650 33 C 5.272399 4.802891 5.745492 7.107334 7.925672 34 H 5.669819 5.169558 6.113673 7.512250 8.306704 35 H 7.352015 6.884336 7.713952 9.035887 9.736557 36 O 7.418364 7.097849 7.805534 8.900237 9.588650 37 C 7.219258 7.018037 7.661900 8.598313 9.300273 38 O 5.870332 5.705766 6.354386 7.250125 8.020215 39 H 7.655399 7.647512 8.396064 9.306526 10.093175 40 H 7.876466 7.552657 8.021188 8.869495 9.434746 41 H 3.114301 2.982198 3.875752 4.891742 5.907168 42 H 4.567012 3.216144 3.238854 4.504015 4.883241 43 H 5.945095 4.464191 3.458441 3.935732 3.430034 44 H 6.548732 5.290525 3.885366 3.412395 2.161505 45 H 5.550161 4.743836 3.394930 2.145966 1.086523 46 H 3.291032 2.966022 2.168807 1.087007 2.155601 47 H 1.098179 2.165222 3.239344 3.879570 5.219358 48 H 1.092910 2.162406 2.930885 3.259781 4.637980 6 7 8 9 10 6 C 0.000000 7 C 1.391109 0.000000 8 C 2.384520 1.397603 0.000000 9 N 3.722763 2.524322 1.383844 0.000000 10 C 4.582619 3.621085 2.249444 1.382806 0.000000 11 C 6.052848 5.006769 3.685704 2.538040 1.495430 12 N 6.896239 6.038412 4.652197 3.750663 2.443950 13 C 6.590907 5.998919 4.633853 4.132109 2.797711 14 H 6.520852 5.957550 4.666727 4.231856 3.065315 15 C 7.910963 7.432761 6.081129 5.635200 4.277355 16 O 8.060106 7.782644 6.499455 6.286911 4.978211 17 N 9.047018 8.439481 7.058701 6.403820 5.042676 18 C 10.345369 9.813152 8.440490 7.837734 6.468062 19 H 10.895000 10.365061 9.011028 8.402645 7.066997 20 H 11.000703 10.396298 9.005611 8.303510 6.936206 21 H 10.276925 9.878159 8.535841 8.089754 6.716469 22 C 9.191960 8.398718 7.024195 6.141077 4.871752 23 C 8.157631 7.229250 5.871117 4.839274 3.653361 24 O 8.640131 7.570968 6.282827 5.079650 4.114219 25 H 10.108574 9.261994 7.883449 6.916661 5.670657 26 H 9.461954 8.677416 7.347812 6.485902 5.301322 27 H 6.423398 5.270056 4.061283 2.782163 2.136579 28 C 6.669197 5.575185 4.370728 3.212111 2.507261 29 C 6.613589 5.692091 4.542872 3.701174 3.006509 30 C 7.535010 6.607617 5.610707 4.791167 4.305656 31 C 8.387839 7.319885 6.389522 5.388231 5.048156 32 C 8.456936 7.258704 6.303238 5.108421 4.815576 33 C 7.623715 6.407586 5.337200 4.052163 3.638665 34 H 7.940034 6.664906 5.620206 4.253871 3.909412 35 H 9.295550 8.045239 7.162931 5.926541 5.734002 36 O 9.322812 8.313234 7.490585 6.588939 6.323728 37 C 9.182215 8.341557 7.532442 6.836107 6.496310 38 O 8.019813 7.252938 6.369038 5.771699 5.333732 39 H 10.076082 9.272543 8.391826 7.685225 7.200533 40 H 9.245903 8.461800 7.809505 7.230603 7.061354 41 H 6.107690 5.369831 4.193806 3.637260 2.821507 42 H 4.234273 2.888614 2.134829 1.008551 2.129648 43 H 2.163373 1.086953 2.171352 2.861466 4.162323 44 H 1.086524 2.143667 3.373671 4.644485 5.609997 45 H 2.159728 3.414008 3.855040 5.217479 5.628303 46 H 3.423369 3.935745 3.430309 4.433863 4.213274 47 H 5.928964 5.573735 4.310043 4.196637 3.031461 48 H 5.530100 5.382911 4.218483 4.385229 3.357185 11 12 13 14 15 11 C 0.000000 12 N 1.496504 0.000000 13 C 2.613583 1.486026 0.000000 14 H 3.043890 2.111494 1.103171 0.000000 15 C 3.906894 2.511976 1.539830 2.136055 0.000000 16 O 4.870505 3.596707 2.404393 2.902177 1.225805 17 N 4.288819 2.796717 2.464919 2.916753 1.362968 18 C 5.716772 4.234647 3.826514 4.214010 2.441745 19 H 6.314547 4.829316 4.388124 4.522505 3.109317 20 H 6.023076 4.612130 4.496021 5.016421 3.214413 21 H 6.161667 4.700858 4.019093 4.458469 2.487386 22 C 3.815784 2.467733 2.812268 3.076809 2.459415 23 C 2.407573 1.368811 2.455981 2.824410 2.912299 24 O 2.691464 2.291193 3.587178 3.850027 4.135363 25 H 4.459022 3.241471 3.790698 4.156287 3.299023 26 H 4.336593 3.088130 3.269756 3.152137 3.018676 27 H 1.097028 2.091497 3.262260 3.393467 4.544509 28 C 1.532918 2.509092 3.733290 4.408875 4.748777 29 C 2.551188 3.203059 4.077634 4.953165 4.899259 30 C 3.795496 4.448417 5.388922 6.295899 6.058088 31 C 4.300096 5.068888 6.242900 7.066949 6.936633 32 C 3.846243 4.715977 6.069397 6.744439 6.872129 33 C 2.534957 3.490484 4.884949 5.454775 5.825869 34 H 2.711299 3.622643 5.069927 5.453247 6.050213 35 H 4.716674 5.576643 6.987880 7.601178 7.769000 36 O 5.656263 6.373399 7.489824 8.363220 8.078467 37 C 6.027359 6.610527 7.506895 8.468891 7.980116 38 O 5.021629 5.551641 6.292522 7.268480 6.804096 39 H 6.620738 6.998434 7.858586 8.871434 8.130809 40 H 6.762960 7.464112 8.308725 9.248789 8.856960 41 H 2.776338 3.181582 3.657454 4.585365 4.434463 42 H 2.825031 4.223423 4.861834 4.956647 6.356012 43 H 5.393118 6.583429 6.736383 6.678531 8.218337 44 H 7.059160 7.955641 7.670958 7.570088 8.991731 45 H 7.106496 7.579723 6.875015 6.808216 7.916800 46 H 5.519800 5.614538 4.681433 4.735418 5.539978 47 H 3.383158 2.887621 2.165540 3.041762 2.669951 48 H 4.018576 3.427700 2.135211 2.370408 2.731001 16 17 18 19 20 16 O 0.000000 17 N 2.281594 0.000000 18 C 2.778823 1.456120 0.000000 19 H 3.445637 2.113717 1.098255 0.000000 20 H 3.611240 2.102170 1.096250 1.782227 0.000000 21 H 2.306662 2.071937 1.089439 1.783593 1.789149 22 C 3.596268 1.451158 2.484593 2.781130 2.765477 23 C 4.128447 2.514510 3.818386 4.263092 4.031935 24 O 5.350218 3.613397 4.778030 5.134016 4.817296 25 H 4.340891 2.083740 2.613053 2.905207 2.452357 26 H 4.089532 2.120267 2.922731 2.800808 3.365289 27 H 5.604764 4.735874 6.158273 6.610586 6.459195 28 C 5.650161 4.987825 6.291002 7.029636 6.356445 29 C 5.561675 5.307298 6.488064 7.373139 6.505766 30 C 6.679096 6.329662 7.379874 8.310209 7.224464 31 C 7.699968 6.999958 8.038826 8.901301 7.776969 32 C 7.799333 6.804134 7.918848 8.659100 7.688423 33 C 6.824489 5.811637 7.048600 7.716629 6.972709 34 H 7.145451 5.914781 7.166649 7.700806 7.124184 35 H 8.746125 7.582139 8.651009 9.334060 8.353299 36 O 8.758744 8.119792 9.046753 9.952737 8.685043 37 C 8.477108 8.161233 9.007535 9.996187 8.665691 38 O 7.233131 7.148463 8.060926 9.065131 7.853585 39 H 8.579157 8.204667 8.893762 9.901806 8.441884 40 H 9.299995 9.129895 10.004534 11.003012 9.699417 41 H 4.904545 5.081196 6.233897 7.154125 6.367964 42 H 7.105377 6.983418 8.430150 8.979373 8.817915 43 H 8.667422 9.132322 10.542224 11.079544 11.077480 44 H 9.121327 10.129296 11.427123 11.965556 12.087079 45 H 7.737789 9.204234 10.326445 10.868624 11.075173 46 H 5.273727 6.867034 7.912339 8.485649 8.671667 47 H 2.714605 3.829383 4.891193 5.724216 5.401267 48 H 2.565370 4.070335 5.101889 5.676109 5.893626 21 22 23 24 25 21 H 0.000000 22 C 3.386131 0.000000 23 C 4.563312 1.523638 0.000000 24 O 5.622696 2.374158 1.225655 0.000000 25 H 3.629297 1.094299 2.106267 2.534509 0.000000 26 H 3.844677 1.102798 2.138549 2.757235 1.759788 27 H 6.735294 3.963435 2.496630 2.376350 4.566058 28 C 6.730379 4.520103 3.121482 3.109784 4.866556 29 C 6.735979 5.185515 4.010150 4.244568 5.497729 30 C 7.633714 6.167984 5.041756 5.083331 6.284422 31 C 8.441066 6.577656 5.379128 5.097122 6.543029 32 C 8.470836 6.117270 4.811739 4.264574 6.070931 33 C 7.630108 5.061786 3.638028 3.128331 5.191498 34 H 7.857299 4.945957 3.507918 2.715856 5.070179 35 H 9.277701 6.762492 5.490584 4.749433 6.608725 36 O 9.399978 7.764548 6.655735 6.364054 7.632875 37 C 9.199078 8.060070 7.068614 7.013631 7.984755 38 O 8.173263 7.186091 6.203424 6.348441 7.265172 39 H 9.062701 8.167436 7.339466 7.315168 7.976272 40 H 10.150175 9.056786 8.014522 7.959311 9.030641 41 H 6.319343 5.237823 4.227171 4.735452 5.681134 42 H 8.773139 6.542648 5.132005 5.132761 7.227437 43 H 10.685970 8.947423 7.679366 7.859825 9.761729 44 H 11.350508 10.255998 9.200130 9.636982 11.171588 45 H 10.042560 9.661917 8.899342 9.621129 10.630902 46 H 7.579543 7.490723 6.926645 7.824265 8.452086 47 H 4.691933 4.542391 4.092442 5.111382 5.294731 48 H 4.844033 4.828833 4.576391 5.667777 5.789159 26 27 28 29 30 26 H 0.000000 27 H 4.266763 0.000000 28 C 5.250773 2.129898 0.000000 29 C 6.061747 3.417834 1.413067 0.000000 30 C 7.101112 4.507907 2.382466 1.377391 0.000000 31 C 7.454782 4.724742 2.767529 2.426027 1.394285 32 C 6.863431 3.961912 2.450513 2.851127 2.421715 33 C 5.718807 2.557706 1.396099 2.435914 2.747124 34 H 5.425143 2.280537 2.143157 3.411835 3.831175 35 H 7.440882 4.640782 3.437148 3.935660 3.409824 36 O 8.684428 6.095955 4.124656 3.572378 2.263918 37 C 9.054527 6.676488 4.567474 3.592976 2.241329 38 O 8.179221 5.818494 3.705067 2.476345 1.375499 39 H 9.205668 7.294748 5.188367 4.208663 2.931517 40 H 10.036582 7.405393 5.329375 4.324196 3.025333 41 H 6.115029 3.810915 2.186269 1.084477 2.148858 42 H 6.869845 2.790067 3.229924 3.887768 4.793226 43 H 9.202620 5.495059 5.839362 6.066233 6.858338 44 H 10.503184 7.372540 7.622073 7.558458 8.398218 45 H 9.937834 7.658561 7.814968 7.547584 8.527439 46 H 7.831158 6.241890 6.335603 6.036202 7.171163 47 H 5.251414 4.401227 3.894310 3.465256 4.645947 48 H 5.209455 4.801157 5.016091 4.922516 6.209593 31 32 33 34 35 31 C 0.000000 32 C 1.379349 0.000000 33 C 2.374183 1.407602 0.000000 34 H 3.359658 2.155075 1.084715 0.000000 35 H 2.154183 1.084548 2.182212 2.505876 0.000000 36 O 1.373602 2.480582 3.697697 4.612469 2.806340 37 C 2.240793 3.595907 4.554923 5.581517 4.142869 38 O 2.263780 3.571623 4.106966 5.190261 4.417278 39 H 2.930691 4.209731 5.175138 6.171582 4.683989 40 H 3.023999 4.328198 5.317903 6.333227 4.792165 41 H 3.410104 3.935347 3.426856 4.317470 5.019844 42 H 5.142993 4.711362 3.732744 3.831278 5.404093 43 H 7.391467 7.235159 6.461899 6.644094 7.911061 44 H 9.200421 9.275124 8.502408 8.801214 10.067007 45 H 9.598827 9.832806 8.975317 9.377750 10.775381 46 H 8.354116 8.599934 7.650890 8.089655 9.619718 47 H 5.849228 6.145763 5.269446 5.843473 7.200936 48 H 7.330952 7.429625 6.352061 6.705912 8.442917 36 37 38 39 40 36 O 0.000000 37 C 1.433161 0.000000 38 O 2.320635 1.431382 0.000000 39 H 2.075355 1.098233 2.075285 0.000000 40 H 2.072214 1.095026 2.071572 1.805287 0.000000 41 H 4.411364 4.130832 2.792702 4.679516 4.773597 42 H 6.317717 6.741174 5.843102 7.648237 7.094710 43 H 8.341000 8.499350 7.545329 9.490011 8.557000 44 H 10.070618 9.930182 8.827248 10.858980 9.902063 45 H 10.501080 10.122600 8.829211 10.888211 10.211337 46 H 9.352922 8.943179 7.544759 9.552876 9.259426 47 H 6.890900 6.523638 5.146301 6.877293 7.180558 48 H 8.463235 8.189409 6.810313 8.596462 8.813322 41 42 43 44 45 41 H 0.000000 42 H 4.080311 0.000000 43 H 5.916785 2.842047 0.000000 44 H 7.086804 5.018509 2.484942 0.000000 45 H 6.783008 5.965160 4.314474 2.474644 0.000000 46 H 5.140105 5.402206 5.022688 4.308583 2.478904 47 H 2.560914 5.043293 6.439876 6.993501 5.918697 48 H 4.103276 5.346109 6.345447 6.578447 5.230280 46 47 48 46 H 0.000000 47 H 3.646044 0.000000 48 H 2.822220 1.748003 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.291895 1.590129 0.976339 2 6 0 1.950235 0.501363 0.192594 3 6 0 3.257473 -0.096818 0.267763 4 6 0 4.388837 0.108214 1.074943 5 6 0 5.517392 -0.675155 0.865477 6 6 0 5.541077 -1.663374 -0.139129 7 6 0 4.438681 -1.887329 -0.957513 8 6 0 3.304954 -1.098308 -0.744433 9 7 0 2.086972 -1.084332 -1.401205 10 6 0 1.279283 -0.123257 -0.821440 11 6 0 -0.137851 0.124923 -1.229420 12 7 0 -0.587424 1.449255 -0.696922 13 6 0 0.317065 2.350181 0.063675 14 1 0 0.929412 2.917607 -0.657466 15 6 0 -0.459217 3.387155 0.896229 16 8 0 0.009755 3.816538 1.944224 17 7 0 -1.649675 3.802317 0.378414 18 6 0 -2.403914 4.856541 1.041756 19 1 0 -2.393658 5.779593 0.446749 20 1 0 -3.444824 4.543100 1.183274 21 1 0 -1.939786 5.047727 2.008663 22 6 0 -2.098790 3.385196 -0.936943 23 6 0 -1.643482 1.998117 -1.373039 24 8 0 -2.226612 1.443924 -2.297733 25 1 0 -3.192738 3.361093 -0.950589 26 1 0 -1.792649 4.103802 -1.715434 27 1 0 -0.209080 0.188535 -2.322284 28 6 0 -1.064738 -1.012429 -0.785404 29 6 0 -1.033297 -1.466193 0.552456 30 6 0 -1.876424 -2.502825 0.886729 31 6 0 -2.721947 -3.101990 -0.046075 32 6 0 -2.765331 -2.680994 -1.358890 33 6 0 -1.918422 -1.613621 -1.712163 34 1 0 -1.953574 -1.224337 -2.724008 35 1 0 -3.427677 -3.146015 -2.080900 36 8 0 -3.425993 -4.118907 0.551404 37 6 0 -3.069797 -4.081417 1.939089 38 8 0 -2.018297 -3.124586 2.105451 39 1 0 -3.942142 -3.775495 2.531999 40 1 0 -2.715712 -5.069870 2.250004 41 1 0 -0.364179 -1.029165 1.285516 42 1 0 1.791365 -1.744134 -2.104379 43 1 0 4.460060 -2.648348 -1.733309 44 1 0 6.437100 -2.261955 -0.278335 45 1 0 6.397232 -0.526622 1.485437 46 1 0 4.379859 0.865893 1.854319 47 1 0 0.749753 1.206409 1.850889 48 1 0 2.009216 2.317098 1.365465 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1655075 0.1517351 0.0965385 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2728.4544429867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/385260/Gau-25353.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.000944 0.000038 -0.007044 Ang= -0.81 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -1314.94059604 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 0.000200909 -0.000050124 0.000030106 2 6 -0.000038645 0.000064604 0.000066695 3 6 -0.000035458 0.000000262 -0.000080869 4 6 0.000016073 0.000008082 0.000052863 5 6 -0.000037670 0.000008708 -0.000014164 6 6 -0.000014093 0.000002673 0.000016318 7 6 -0.000011628 0.000039173 -0.000020493 8 6 0.000076442 -0.000049404 0.000050466 9 7 -0.000052836 0.000056475 -0.000099087 10 6 0.000122329 -0.000082379 0.000033591 11 6 -0.000010960 0.000074863 -0.000121512 12 7 -0.000065928 -0.000270788 -0.000065064 13 6 -0.000154417 0.000116664 0.000020119 14 1 0.000026712 0.000013791 0.000015751 15 6 -0.000112925 -0.000182565 -0.000023358 16 8 0.000093097 0.000051111 -0.000049362 17 7 -0.000020064 0.000128947 0.000028785 18 6 0.000014658 0.000029652 0.000050986 19 1 -0.000006036 -0.000003088 -0.000022267 20 1 -0.000010400 -0.000001412 -0.000013936 21 1 0.000020401 -0.000003967 0.000009050 22 6 -0.000021848 -0.000015434 -0.000066718 23 6 0.000152763 0.000128442 0.000122936 24 8 -0.000042427 -0.000005352 0.000079895 25 1 0.000007512 -0.000020664 -0.000035324 26 1 0.000040989 -0.000021615 -0.000001746 27 1 -0.000001832 -0.000012276 -0.000004935 28 6 0.000003477 0.000064792 0.000041519 29 6 0.000009140 -0.000024712 -0.000041254 30 6 -0.000115223 -0.000012449 -0.000026798 31 6 0.000037157 0.000085160 -0.000047548 32 6 0.000048699 -0.000038077 -0.000064512 33 6 -0.000081368 0.000031833 0.000048291 34 1 0.000006218 -0.000010209 -0.000021305 35 1 -0.000012130 -0.000010705 -0.000005532 36 8 0.000035003 -0.000045600 0.000111806 37 6 -0.000005259 0.000001415 -0.000049772 38 8 0.000067920 -0.000023802 0.000107875 39 1 -0.000025937 0.000006666 -0.000049027 40 1 -0.000018484 0.000021902 -0.000015941 41 1 -0.000012386 -0.000007531 0.000011390 42 1 -0.000034497 -0.000030785 0.000033168 43 1 -0.000010712 -0.000013344 0.000001310 44 1 0.000006797 -0.000006351 0.000003626 45 1 0.000006793 0.000002779 0.000006599 46 1 0.000003359 -0.000001658 -0.000009880 47 1 -0.000024669 0.000020267 -0.000012276 48 1 -0.000018614 -0.000013970 0.000019534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270788 RMS 0.000059712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168024 RMS 0.000026376 Search for a local minimum. Step number 25 out of a maximum of 288 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 19 20 21 22 23 24 25 DE= 3.03D-06 DEPred=-3.76D-06 R=-8.06D-01 Trust test=-8.06D-01 RLast= 5.47D-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 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00076 0.00124 0.00255 0.00433 0.00745 Eigenvalues --- 0.00874 0.01174 0.01250 0.01388 0.01530 Eigenvalues --- 0.01846 0.01901 0.02238 0.02520 0.02543 Eigenvalues --- 0.02668 0.02726 0.02754 0.02808 0.02813 Eigenvalues --- 0.02814 0.02818 0.02822 0.02829 0.02849 Eigenvalues --- 0.02865 0.02866 0.02868 0.02871 0.02882 Eigenvalues --- 0.03055 0.03108 0.03605 0.03858 0.04160 Eigenvalues --- 0.04876 0.05532 0.05701 0.06111 0.06199 Eigenvalues --- 0.06622 0.06799 0.07013 0.07449 0.07543 Eigenvalues --- 0.07802 0.09310 0.09903 0.09962 0.10370 Eigenvalues --- 0.11796 0.11936 0.12062 0.15634 0.15829 Eigenvalues --- 0.15913 0.15978 0.15989 0.16000 0.16001 Eigenvalues --- 0.16004 0.16019 0.16087 0.16315 0.18144 Eigenvalues --- 0.19390 0.19671 0.20688 0.21580 0.21997 Eigenvalues --- 0.22455 0.22596 0.22817 0.23259 0.23615 Eigenvalues --- 0.23757 0.23965 0.24388 0.24544 0.24653 Eigenvalues --- 0.24843 0.24949 0.25208 0.25509 0.27980 Eigenvalues --- 0.28393 0.28739 0.30216 0.30470 0.30750 Eigenvalues --- 0.31566 0.31671 0.31747 0.31819 0.31914 Eigenvalues --- 0.32080 0.32141 0.32177 0.32220 0.32614 Eigenvalues --- 0.32641 0.32844 0.33243 0.33252 0.33315 Eigenvalues --- 0.33349 0.33385 0.33440 0.33518 0.34333 Eigenvalues --- 0.36011 0.37174 0.37755 0.38028 0.39593 Eigenvalues --- 0.41310 0.44807 0.45932 0.48078 0.48882 Eigenvalues --- 0.49980 0.50632 0.51071 0.51248 0.52841 Eigenvalues --- 0.53368 0.54354 0.55613 0.55888 0.55961 Eigenvalues --- 0.56848 0.56993 0.57205 0.58965 0.62327 Eigenvalues --- 0.73661 1.00039 1.00184 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-7.23919523D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.00506 -0.79761 -0.65348 0.58821 -0.14217 Iteration 1 RMS(Cart)= 0.01040788 RMS(Int)= 0.00004084 Iteration 2 RMS(Cart)= 0.00006105 RMS(Int)= 0.00000483 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82391 -0.00001 0.00002 -0.00009 -0.00007 2.82384 R2 2.90362 0.00011 0.00030 0.00025 0.00055 2.90417 R3 2.07526 0.00002 -0.00006 0.00005 -0.00001 2.07525 R4 2.06530 -0.00003 0.00008 -0.00002 0.00006 2.06536 R5 2.72038 -0.00004 -0.00010 -0.00002 -0.00012 2.72026 R6 2.58319 -0.00002 0.00036 -0.00012 0.00024 2.58342 R7 2.65476 0.00000 0.00004 0.00001 0.00005 2.65480 R8 2.69230 0.00002 0.00039 -0.00003 0.00036 2.69265 R9 2.62609 -0.00002 -0.00006 0.00000 -0.00006 2.62603 R10 2.05415 0.00001 0.00002 0.00002 0.00004 2.05419 R11 2.66336 0.00000 -0.00003 0.00002 -0.00002 2.66334 R12 2.05323 0.00001 0.00001 0.00002 0.00003 2.05326 R13 2.62882 -0.00001 0.00003 -0.00001 0.00002 2.62883 R14 2.05323 0.00001 -0.00001 0.00003 0.00002 2.05325 R15 2.64109 -0.00004 -0.00012 -0.00001 -0.00013 2.64096 R16 2.05404 0.00001 0.00001 0.00003 0.00004 2.05408 R17 2.61509 0.00004 -0.00024 0.00016 -0.00008 2.61501 R18 2.61313 -0.00007 -0.00064 0.00008 -0.00056 2.61257 R19 1.90589 0.00005 0.00006 0.00016 0.00021 1.90610 R20 2.82595 0.00005 -0.00022 -0.00003 -0.00025 2.82570 R21 2.82798 -0.00013 0.00003 -0.00015 -0.00011 2.82787 R22 2.07308 0.00001 -0.00017 0.00005 -0.00013 2.07296 R23 2.89680 0.00006 0.00025 0.00024 0.00049 2.89729 R24 2.80818 -0.00006 0.00022 -0.00017 0.00007 2.80826 R25 2.58668 -0.00017 -0.00015 -0.00047 -0.00062 2.58606 R26 2.08469 -0.00001 -0.00001 0.00004 0.00003 2.08472 R27 2.90986 -0.00001 -0.00004 -0.00005 -0.00008 2.90978 R28 2.31644 0.00011 -0.00012 0.00007 -0.00005 2.31639 R29 2.57564 -0.00001 0.00020 -0.00012 0.00008 2.57572 R30 2.75167 -0.00001 -0.00029 0.00009 -0.00020 2.75146 R31 2.74229 0.00002 0.00012 0.00008 0.00018 2.74248 R32 2.07540 0.00002 -0.00002 0.00011 0.00009 2.07549 R33 2.07161 0.00001 0.00016 -0.00007 0.00009 2.07170 R34 2.05874 0.00001 0.00003 0.00004 0.00007 2.05881 R35 2.87926 0.00008 0.00003 0.00025 0.00027 2.87953 R36 2.06792 -0.00001 -0.00012 -0.00002 -0.00014 2.06779 R37 2.08399 0.00002 0.00012 0.00000 0.00012 2.08411 R38 2.31615 0.00007 0.00005 0.00010 0.00015 2.31630 R39 2.67031 -0.00004 -0.00005 -0.00004 -0.00009 2.67022 R40 2.63824 0.00002 0.00035 0.00005 0.00040 2.63865 R41 2.60289 0.00002 0.00002 0.00004 0.00006 2.60295 R42 2.04936 -0.00002 -0.00001 -0.00002 -0.00004 2.04933 R43 2.63482 -0.00006 -0.00002 -0.00007 -0.00009 2.63472 R44 2.59932 0.00003 0.00009 0.00008 0.00017 2.59949 R45 2.60659 0.00004 0.00003 0.00008 0.00011 2.60670 R46 2.59573 0.00001 -0.00003 0.00005 0.00002 2.59575 R47 2.65998 -0.00006 -0.00004 -0.00007 -0.00011 2.65987 R48 2.04950 0.00001 0.00000 0.00004 0.00004 2.04954 R49 2.04981 0.00001 -0.00009 -0.00001 -0.00010 2.04971 R50 2.70828 0.00000 0.00009 -0.00004 0.00005 2.70833 R51 2.70492 -0.00001 -0.00014 -0.00001 -0.00016 2.70476 R52 2.07536 0.00004 0.00013 0.00017 0.00030 2.07566 R53 2.06930 -0.00001 -0.00015 -0.00010 -0.00026 2.06904 A1 1.90538 -0.00002 0.00103 0.00000 0.00102 1.90641 A2 1.96122 0.00001 0.00012 0.00003 0.00016 1.96138 A3 1.96299 0.00001 -0.00054 0.00005 -0.00049 1.96250 A4 1.90992 -0.00003 -0.00052 0.00019 -0.00033 1.90959 A5 1.87429 0.00003 -0.00006 -0.00018 -0.00023 1.87406 A6 1.84720 0.00001 -0.00010 -0.00010 -0.00020 1.84700 A7 2.31233 0.00000 -0.00051 -0.00001 -0.00052 2.31181 A8 2.10104 0.00000 0.00058 0.00005 0.00063 2.10167 A9 1.86981 0.00000 -0.00007 -0.00004 -0.00011 1.86970 A10 2.34713 0.00002 0.00032 -0.00005 0.00027 2.34739 A11 1.86008 0.00000 -0.00008 0.00004 -0.00004 1.86003 A12 2.07598 -0.00002 -0.00023 0.00001 -0.00022 2.07576 A13 2.07732 0.00000 0.00011 -0.00004 0.00007 2.07739 A14 2.10255 0.00000 -0.00002 0.00002 0.00001 2.10255 A15 2.10331 0.00000 -0.00009 0.00002 -0.00008 2.10324 A16 2.11337 0.00001 0.00007 0.00003 0.00010 2.11347 A17 2.08812 -0.00001 -0.00013 0.00001 -0.00011 2.08801 A18 2.08169 -0.00001 0.00005 -0.00004 0.00001 2.08171 A19 2.11636 -0.00001 -0.00006 -0.00001 -0.00007 2.11629 A20 2.08457 0.00000 0.00004 -0.00001 0.00002 2.08459 A21 2.08226 0.00001 0.00002 0.00002 0.00005 2.08230 A22 2.05134 0.00000 0.00004 -0.00001 0.00002 2.05136 A23 2.11416 0.00001 -0.00003 0.00001 -0.00002 2.11414 A24 2.11769 0.00000 -0.00001 0.00000 -0.00001 2.11769 A25 2.13200 0.00002 0.00008 0.00002 0.00010 2.13209 A26 1.87628 -0.00002 -0.00015 0.00004 -0.00011 1.87617 A27 2.27485 0.00000 0.00007 -0.00006 0.00002 2.27487 A28 1.89877 -0.00001 0.00030 -0.00019 0.00012 1.89889 A29 2.19230 0.00000 -0.00076 0.00003 -0.00073 2.19158 A30 2.18438 0.00001 -0.00020 -0.00003 -0.00021 2.18417 A31 1.91974 0.00003 -0.00002 0.00015 0.00013 1.91987 A32 2.20394 -0.00001 -0.00039 -0.00017 -0.00056 2.20338 A33 2.15853 -0.00002 0.00034 0.00002 0.00036 2.15888 A34 1.91185 0.00002 -0.00026 -0.00012 -0.00037 1.91148 A35 1.92084 0.00000 0.00025 -0.00006 0.00019 1.92103 A36 1.95071 0.00001 0.00052 0.00010 0.00062 1.95133 A37 1.85840 -0.00002 -0.00058 -0.00013 -0.00071 1.85770 A38 1.95183 -0.00002 -0.00019 0.00019 0.00000 1.95183 A39 1.86745 0.00000 0.00021 0.00000 0.00021 1.86766 A40 2.13624 0.00002 0.00133 0.00034 0.00166 2.13790 A41 1.99419 -0.00006 0.00079 0.00026 0.00102 1.99521 A42 2.07067 0.00005 0.00011 0.00007 0.00017 2.07084 A43 1.97173 0.00001 0.00138 0.00000 0.00137 1.97311 A44 1.86560 -0.00002 -0.00055 0.00016 -0.00039 1.86521 A45 1.90902 0.00003 0.00051 -0.00012 0.00039 1.90940 A46 1.89137 -0.00001 -0.00067 0.00009 -0.00057 1.89079 A47 1.95861 -0.00001 -0.00069 -0.00021 -0.00088 1.95773 A48 1.86177 0.00000 -0.00008 0.00010 0.00002 1.86179 A49 2.10049 -0.00001 0.00066 -0.00001 0.00064 2.10113 A50 2.02644 0.00003 -0.00091 -0.00006 -0.00096 2.02549 A51 2.15588 -0.00003 0.00026 0.00009 0.00033 2.15621 A52 2.09425 -0.00001 0.00038 0.00006 0.00043 2.09468 A53 2.12601 -0.00004 -0.00034 -0.00053 -0.00088 2.12513 A54 2.04960 0.00005 0.00011 0.00038 0.00049 2.05009 A55 1.93569 0.00001 -0.00052 0.00058 0.00006 1.93576 A56 1.92158 0.00001 0.00042 -0.00018 0.00024 1.92182 A57 1.88672 -0.00003 0.00019 -0.00035 -0.00015 1.88657 A58 1.89559 -0.00002 -0.00014 -0.00007 -0.00021 1.89538 A59 1.90643 0.00000 0.00001 0.00001 0.00002 1.90645 A60 1.91784 0.00001 0.00003 0.00002 0.00005 1.91789 A61 2.01377 -0.00004 -0.00082 -0.00047 -0.00130 2.01247 A62 1.90395 0.00000 -0.00028 0.00033 0.00006 1.90401 A63 1.94620 0.00001 0.00019 -0.00024 -0.00005 1.94615 A64 1.84950 0.00003 0.00011 0.00031 0.00041 1.84992 A65 1.88411 0.00001 0.00072 0.00001 0.00073 1.88484 A66 1.85779 0.00000 0.00014 0.00014 0.00028 1.85806 A67 2.04229 0.00002 -0.00073 -0.00016 -0.00090 2.04139 A68 2.16327 -0.00007 0.00045 -0.00026 0.00018 2.16345 A69 2.07762 0.00005 0.00029 0.00042 0.00071 2.07833 A70 2.09329 0.00001 0.00062 -0.00005 0.00058 2.09387 A71 2.09088 -0.00001 -0.00041 0.00006 -0.00035 2.09053 A72 2.09880 0.00000 -0.00021 0.00000 -0.00020 2.09860 A73 2.04635 0.00000 0.00008 -0.00001 0.00006 2.04641 A74 2.12269 0.00000 0.00014 0.00002 0.00016 2.12286 A75 2.11404 0.00000 -0.00023 -0.00001 -0.00024 2.11381 A76 2.13206 0.00001 0.00013 0.00005 0.00018 2.13224 A77 2.23745 -0.00002 -0.00009 0.00000 -0.00008 2.23737 A78 1.91343 0.00001 -0.00006 -0.00007 -0.00013 1.91330 A79 2.12312 -0.00002 -0.00013 -0.00008 -0.00021 2.12290 A80 1.91554 0.00001 -0.00006 0.00000 -0.00006 1.91548 A81 2.24443 0.00000 0.00018 0.00007 0.00026 2.24468 A82 2.03911 0.00002 0.00006 0.00007 0.00013 2.03924 A83 2.11994 0.00000 0.00018 -0.00005 0.00013 2.12007 A84 2.12410 -0.00002 -0.00024 -0.00002 -0.00026 2.12384 A85 2.12685 -0.00001 0.00007 -0.00003 0.00004 2.12689 A86 2.07659 -0.00002 -0.00005 -0.00018 -0.00023 2.07636 A87 2.07917 0.00002 0.00000 0.00020 0.00020 2.07937 A88 1.84878 -0.00002 -0.00030 -0.00031 -0.00063 1.84814 A89 1.88873 0.00001 -0.00015 -0.00009 -0.00026 1.88846 A90 1.90987 0.00000 -0.00006 -0.00003 -0.00008 1.90979 A91 1.90888 -0.00001 0.00001 -0.00009 -0.00008 1.90880 A92 1.91193 0.00000 0.00008 0.00008 0.00017 1.91209 A93 1.91014 -0.00001 -0.00003 0.00004 0.00001 1.91015 A94 1.93372 0.00001 0.00014 0.00009 0.00023 1.93395 A95 1.84934 -0.00002 -0.00030 -0.00029 -0.00062 1.84872 D1 2.58359 0.00004 0.00125 0.00008 0.00134 2.58492 D2 -0.55608 0.00004 0.00297 -0.00016 0.00281 -0.55328 D3 -1.57735 -0.00001 0.00139 0.00034 0.00174 -1.57561 D4 1.56616 -0.00001 0.00311 0.00010 0.00321 1.56937 D5 0.50505 0.00001 0.00098 0.00027 0.00125 0.50630 D6 -2.63462 0.00001 0.00269 0.00002 0.00272 -2.63190 D7 0.85576 -0.00003 -0.00568 -0.00044 -0.00612 0.84964 D8 -1.22300 -0.00002 -0.00530 -0.00066 -0.00596 -1.22896 D9 3.05084 -0.00002 -0.00518 -0.00080 -0.00597 3.04487 D10 -1.29727 -0.00001 -0.00617 -0.00060 -0.00677 -1.30404 D11 2.90716 0.00000 -0.00579 -0.00082 -0.00661 2.90055 D12 0.89780 0.00000 -0.00567 -0.00096 -0.00662 0.89119 D13 2.98860 -0.00001 -0.00576 -0.00048 -0.00625 2.98235 D14 0.90984 0.00000 -0.00538 -0.00070 -0.00609 0.90375 D15 -1.09951 -0.00001 -0.00526 -0.00084 -0.00609 -1.10561 D16 -0.00770 0.00002 0.00285 0.00022 0.00307 -0.00463 D17 3.13815 0.00000 0.00092 0.00025 0.00118 3.13933 D18 3.13216 0.00001 0.00130 0.00045 0.00174 3.13391 D19 -0.00518 0.00000 -0.00063 0.00048 -0.00015 -0.00533 D20 3.13667 -0.00001 -0.00123 -0.00056 -0.00179 3.13487 D21 -0.05126 -0.00002 -0.00316 -0.00046 -0.00362 -0.05488 D22 -0.00344 0.00000 0.00010 -0.00076 -0.00066 -0.00410 D23 3.09182 -0.00001 -0.00184 -0.00065 -0.00249 3.08933 D24 -3.14146 -0.00001 -0.00192 -0.00001 -0.00193 3.13979 D25 0.00426 -0.00001 -0.00184 -0.00015 -0.00199 0.00228 D26 -0.00453 0.00000 0.00019 -0.00005 0.00014 -0.00438 D27 3.14120 0.00000 0.00027 -0.00018 0.00009 3.14129 D28 -3.14068 0.00001 0.00102 0.00009 0.00111 -3.13957 D29 0.01179 0.00000 0.00092 -0.00003 0.00089 0.01268 D30 0.00439 0.00000 -0.00055 0.00011 -0.00044 0.00395 D31 -3.12634 -0.00001 -0.00065 0.00000 -0.00066 -3.12699 D32 0.00115 0.00000 0.00008 -0.00002 0.00006 0.00121 D33 -3.13921 0.00000 0.00023 -0.00006 0.00017 -3.13904 D34 3.13861 0.00000 0.00001 0.00011 0.00012 3.13872 D35 -0.00175 0.00000 0.00015 0.00007 0.00022 -0.00153 D36 0.00269 0.00000 -0.00002 0.00003 0.00001 0.00270 D37 -3.13949 0.00000 -0.00010 -0.00005 -0.00015 -3.13964 D38 -3.14014 0.00000 -0.00016 0.00007 -0.00009 -3.14023 D39 0.00086 0.00000 -0.00024 -0.00001 -0.00025 0.00062 D40 -0.00287 0.00000 -0.00032 0.00003 -0.00028 -0.00316 D41 3.13890 0.00000 -0.00004 -0.00011 -0.00015 3.13875 D42 3.13931 0.00000 -0.00024 0.00011 -0.00013 3.13918 D43 -0.00210 0.00000 0.00003 -0.00003 0.00000 -0.00210 D44 -0.00065 0.00000 0.00061 -0.00010 0.00050 -0.00015 D45 3.12734 0.00001 0.00073 0.00004 0.00077 3.12811 D46 3.14075 0.00000 0.00033 0.00004 0.00037 3.14112 D47 -0.01444 0.00001 0.00045 0.00018 0.00064 -0.01380 D48 -0.01409 0.00000 -0.00088 -0.00043 -0.00131 -0.01539 D49 -3.02761 0.00000 0.00415 0.00112 0.00527 -3.02234 D50 3.13958 -0.00001 -0.00099 -0.00056 -0.00155 3.13803 D51 0.12606 0.00000 0.00404 0.00099 0.00503 0.13109 D52 0.01109 0.00001 0.00049 0.00075 0.00124 0.01233 D53 -3.08562 0.00001 0.00239 0.00066 0.00305 -3.08258 D54 3.02533 0.00000 -0.00456 -0.00078 -0.00534 3.01999 D55 -0.07138 0.00001 -0.00267 -0.00087 -0.00354 -0.07492 D56 0.32987 0.00002 0.00521 0.00151 0.00672 0.33659 D57 2.36743 0.00001 0.00451 0.00125 0.00576 2.37319 D58 -1.84332 0.00002 0.00527 0.00127 0.00654 -1.83678 D59 -2.86404 0.00001 0.00302 0.00162 0.00464 -2.85940 D60 -0.82649 0.00000 0.00231 0.00137 0.00368 -0.82281 D61 1.24595 0.00001 0.00308 0.00139 0.00447 1.25041 D62 0.04186 -0.00001 -0.00801 -0.00199 -0.00999 0.03187 D63 2.75260 0.00003 -0.00251 -0.00031 -0.00281 2.74980 D64 -2.03469 -0.00001 -0.00784 -0.00178 -0.00963 -2.04432 D65 0.67605 0.00003 -0.00234 -0.00011 -0.00244 0.67361 D66 2.21441 0.00001 -0.00765 -0.00181 -0.00946 2.20495 D67 -1.35803 0.00004 -0.00215 -0.00013 -0.00228 -1.36031 D68 0.87196 -0.00001 -0.00958 -0.00282 -0.01239 0.85957 D69 -2.24771 -0.00001 -0.01040 -0.00343 -0.01383 -2.26154 D70 -1.27874 -0.00002 -0.00949 -0.00288 -0.01237 -1.29112 D71 1.88477 -0.00003 -0.01031 -0.00349 -0.01381 1.87096 D72 2.97584 0.00000 -0.00882 -0.00283 -0.01165 2.96419 D73 -0.14383 0.00000 -0.00965 -0.00344 -0.01309 -0.15692 D74 -0.63449 0.00001 0.00877 0.00162 0.01039 -0.62410 D75 1.42930 -0.00001 0.00848 0.00188 0.01036 1.43966 D76 -2.80265 -0.00002 0.00756 0.00194 0.00950 -2.79315 D77 2.95587 0.00000 0.00287 -0.00018 0.00269 2.95856 D78 -1.26353 -0.00002 0.00258 0.00008 0.00266 -1.26087 D79 0.78771 -0.00003 0.00166 0.00014 0.00180 0.78951 D80 -3.07899 -0.00001 -0.00238 0.00029 -0.00210 -3.08109 D81 0.05669 -0.00002 -0.00248 -0.00045 -0.00293 0.05376 D82 -0.35088 0.00002 0.00321 0.00197 0.00518 -0.34571 D83 2.78480 0.00001 0.00312 0.00123 0.00434 2.78915 D84 0.41514 0.00000 -0.00491 -0.00123 -0.00614 0.40900 D85 -2.75460 0.00002 -0.00481 -0.00061 -0.00543 -2.76003 D86 2.61773 0.00002 -0.00322 -0.00147 -0.00470 2.61303 D87 -0.55201 0.00004 -0.00313 -0.00085 -0.00399 -0.55600 D88 -1.59666 0.00000 -0.00448 -0.00141 -0.00589 -1.60255 D89 1.51678 0.00003 -0.00439 -0.00079 -0.00518 1.51160 D90 -3.05826 -0.00003 -0.00078 -0.00003 -0.00081 -3.05906 D91 -0.09583 -0.00003 0.00008 -0.00060 -0.00052 -0.09635 D92 0.05419 -0.00001 -0.00068 0.00061 -0.00007 0.05412 D93 3.01662 -0.00001 0.00018 0.00003 0.00021 3.01683 D94 1.91800 -0.00001 -0.00110 0.00223 0.00114 1.91913 D95 -2.26670 -0.00001 -0.00133 0.00240 0.00107 -2.26563 D96 -0.17156 0.00000 -0.00093 0.00210 0.00117 -0.17039 D97 -1.05213 0.00000 -0.00187 0.00288 0.00100 -1.05113 D98 1.04636 0.00000 -0.00210 0.00304 0.00094 1.04729 D99 3.14150 0.00001 -0.00170 0.00274 0.00104 -3.14065 D100 0.54758 0.00002 0.00474 0.00268 0.00743 0.55501 D101 2.62633 0.00002 0.00414 0.00301 0.00715 2.63348 D102 -1.60994 0.00002 0.00425 0.00324 0.00749 -1.60245 D103 -2.76880 0.00001 0.00562 0.00209 0.00771 -2.76110 D104 -0.69005 0.00001 0.00501 0.00242 0.00742 -0.68263 D105 1.35686 0.00001 0.00512 0.00265 0.00777 1.36463 D106 -0.31247 -0.00003 -0.00627 -0.00338 -0.00964 -0.32212 D107 2.83472 -0.00002 -0.00618 -0.00267 -0.00885 2.82587 D108 -2.42107 -0.00002 -0.00549 -0.00373 -0.00921 -2.43028 D109 0.72613 -0.00001 -0.00540 -0.00303 -0.00842 0.71771 D110 1.87740 -0.00003 -0.00603 -0.00404 -0.01007 1.86734 D111 -1.25859 -0.00003 -0.00594 -0.00333 -0.00928 -1.26786 D112 -3.12665 0.00000 -0.00095 -0.00081 -0.00176 -3.12841 D113 -0.00044 -0.00001 -0.00149 -0.00100 -0.00249 -0.00293 D114 -0.00707 0.00000 -0.00013 -0.00019 -0.00032 -0.00739 D115 3.11913 0.00000 -0.00066 -0.00039 -0.00105 3.11808 D116 3.11612 0.00000 0.00122 0.00066 0.00188 3.11800 D117 -0.06234 0.00000 0.00169 0.00053 0.00222 -0.06012 D118 -0.00349 0.00000 0.00038 0.00005 0.00043 -0.00305 D119 3.10124 0.00000 0.00085 -0.00009 0.00077 3.10201 D120 0.01226 0.00000 -0.00031 0.00020 -0.00011 0.01215 D121 3.12734 -0.00001 -0.00084 -0.00058 -0.00142 3.12592 D122 -3.11403 0.00000 0.00022 0.00039 0.00061 -3.11342 D123 0.00106 0.00000 -0.00031 -0.00039 -0.00070 0.00036 D124 -0.00694 0.00000 0.00051 -0.00005 0.00046 -0.00648 D125 3.12088 -0.00001 -0.00023 -0.00067 -0.00090 3.11998 D126 -3.12641 0.00001 0.00096 0.00060 0.00155 -3.12486 D127 0.00141 0.00000 0.00021 -0.00002 0.00020 0.00160 D128 3.08821 -0.00002 -0.00343 -0.00247 -0.00590 3.08231 D129 -0.07721 -0.00003 -0.00390 -0.00317 -0.00707 -0.08428 D130 -0.00385 0.00000 -0.00025 -0.00010 -0.00034 -0.00419 D131 -3.13633 0.00000 -0.00030 -0.00028 -0.00058 -3.13692 D132 -3.12885 0.00001 0.00065 0.00064 0.00129 -3.12756 D133 0.02185 0.00001 0.00060 0.00046 0.00106 0.02290 D134 0.07493 0.00003 0.00356 0.00319 0.00675 0.08168 D135 -3.08167 0.00003 0.00275 0.00252 0.00527 -3.07640 D136 0.00890 0.00000 -0.00019 0.00010 -0.00009 0.00881 D137 -3.09577 0.00000 -0.00066 0.00024 -0.00042 -3.09619 D138 3.14136 0.00000 -0.00013 0.00028 0.00015 3.14151 D139 0.03669 0.00000 -0.00060 0.00042 -0.00018 0.03651 D140 -0.12194 -0.00005 -0.00595 -0.00513 -0.01108 -0.13302 D141 1.96042 -0.00004 -0.00597 -0.00510 -0.01108 1.94934 D142 -2.20157 -0.00004 -0.00582 -0.00507 -0.01090 -2.21246 D143 0.12277 0.00005 0.00607 0.00512 0.01120 0.13397 D144 -1.95829 0.00004 0.00618 0.00516 0.01135 -1.94694 D145 2.20160 0.00004 0.00597 0.00498 0.01095 2.21256 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.047721 0.001800 NO RMS Displacement 0.010416 0.001200 NO Predicted change in Energy=-3.832905D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041955 1.627302 0.552269 2 6 0 0.005006 0.752972 1.763184 3 6 0 1.092873 0.280236 2.578796 4 6 0 2.487587 0.446761 2.552798 5 6 0 3.258876 -0.172498 3.528871 6 6 0 2.664400 -0.960070 4.535188 7 6 0 1.286932 -1.147900 4.585311 8 6 0 0.513583 -0.523459 3.602912 9 7 0 -0.854290 -0.540957 3.394287 10 6 0 -1.146586 0.238409 2.290436 11 6 0 -2.536769 0.509854 1.811246 12 7 0 -2.489238 1.036079 0.411184 13 6 0 -1.216440 1.194399 -0.339358 14 1 0 -0.945601 0.216988 -0.773336 15 6 0 -1.354428 2.177425 -1.516457 16 8 0 -0.393387 2.843841 -1.883646 17 7 0 -2.576166 2.221972 -2.119093 18 6 0 -2.774054 3.043870 -3.304545 19 1 0 -2.914030 2.418300 -4.196364 20 1 0 -3.659474 3.678202 -3.179951 21 1 0 -1.888871 3.664997 -3.437229 22 6 0 -3.642568 1.308467 -1.752438 23 6 0 -3.650080 0.867946 -0.293741 24 8 0 -4.673141 0.384264 0.177235 25 1 0 -4.606763 1.796187 -1.925035 26 1 0 -3.633392 0.402839 -2.381772 27 1 0 -3.110635 -0.424222 1.772470 28 6 0 -3.288171 1.459133 2.751938 29 6 0 -2.681246 2.664442 3.170868 30 6 0 -3.399998 3.467667 4.028488 31 6 0 -4.668895 3.115856 4.486771 32 6 0 -5.278768 1.941401 4.097579 33 6 0 -4.561509 1.116314 3.211041 34 1 0 -5.023234 0.204704 2.847357 35 1 0 -6.267735 1.672367 4.452338 36 8 0 -5.136696 4.081236 5.344681 37 6 0 -4.156292 5.126540 5.331327 38 8 0 -3.024170 4.668139 4.585146 39 1 0 -4.578981 6.017609 4.847806 40 1 0 -3.849688 5.349887 6.358409 41 1 0 -1.684824 2.942531 2.845509 42 1 0 -1.537295 -0.947923 4.015000 43 1 0 0.830791 -1.757869 5.360799 44 1 0 3.293001 -1.430520 5.286252 45 1 0 4.338266 -0.048402 3.519554 46 1 0 2.955877 1.054300 1.782582 47 1 0 -0.149968 2.689876 0.807722 48 1 0 0.867868 1.556340 -0.049153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494313 0.000000 3 C 2.685001 1.439499 0.000000 4 C 3.434294 2.623064 1.404861 0.000000 5 C 4.795302 3.815995 2.408148 1.389635 0.000000 6 C 5.466488 4.206055 2.799201 2.437274 1.409378 7 C 5.072781 3.636076 2.470492 2.848793 2.440499 8 C 3.773700 2.296198 1.424891 2.437367 2.768626 9 N 3.665828 2.252363 2.265132 3.584945 4.131828 10 C 2.484041 1.367089 2.258335 3.649583 4.594634 11 C 3.009620 2.553828 3.717009 5.079177 6.083201 12 N 2.521636 2.851194 4.254569 5.450009 6.649920 13 C 1.536822 2.471330 3.832003 4.758503 6.071248 14 H 2.136069 2.761316 3.923795 4.785681 6.028126 15 C 2.510946 3.825332 5.134170 5.857910 7.229110 16 O 2.745388 4.222537 5.356718 5.807585 7.192543 17 N 3.729885 4.887994 6.269159 7.114741 8.466446 18 C 4.934172 6.217175 7.563366 8.290857 9.666273 19 H 5.605713 6.841805 8.156555 8.866545 10.222341 20 H 5.587674 6.813219 8.203300 9.005164 10.377848 21 H 4.845554 6.253875 7.519306 8.086461 9.473764 22 C 4.286928 5.096368 6.499327 7.540318 8.815634 23 C 3.782978 4.195689 5.576063 6.778727 7.964205 24 O 4.809748 4.953406 6.247018 7.544748 8.629040 25 H 5.196444 5.996638 7.420812 8.497161 9.771852 26 H 4.796492 5.526409 6.852726 7.862461 9.097806 27 H 3.887729 3.330629 4.337730 5.719057 6.612033 28 C 3.924888 3.510173 4.540190 5.867192 6.791882 29 C 3.859868 3.584863 4.503217 5.658353 6.592529 30 C 5.171798 4.908688 5.696246 6.779911 7.605328 31 C 6.253373 5.903092 6.699185 7.879058 8.635994 32 C 6.331832 5.897460 6.757513 8.058323 8.813817 33 C 5.268448 4.804307 5.750721 7.111353 7.932242 34 H 5.666070 5.172931 6.122466 7.520491 8.318658 35 H 7.346625 6.886516 7.721835 9.042457 9.747442 36 O 7.412516 7.095178 7.804182 8.895713 9.585251 37 C 7.211923 7.012570 7.656162 8.588462 9.290498 38 O 5.865526 5.698062 6.342648 7.233944 8.001509 39 H 7.636167 7.631790 8.380679 9.286431 10.074175 40 H 7.878308 7.556877 8.025942 8.870422 9.435820 41 H 3.112523 2.970037 3.856754 4.870684 5.883074 42 H 4.567092 3.215962 3.238648 4.503649 4.882711 43 H 5.945000 4.464200 3.458627 3.935764 3.430009 44 H 6.548495 5.290610 3.885559 3.412425 2.161521 45 H 5.549693 4.743857 3.394938 2.145883 1.086540 46 H 3.290744 2.966280 2.168852 1.087029 2.155543 47 H 1.098175 2.165299 3.238476 3.877313 5.217092 48 H 1.092942 2.162058 2.930049 3.259571 4.637677 6 7 8 9 10 6 C 0.000000 7 C 1.391118 0.000000 8 C 2.384487 1.397535 0.000000 9 N 3.722699 2.524232 1.383801 0.000000 10 C 4.582453 3.620816 2.249266 1.382510 0.000000 11 C 6.052495 5.006423 3.685438 2.537905 1.495298 12 N 6.895796 6.037595 4.651475 3.749534 2.443477 13 C 6.592712 6.000466 4.635246 4.133124 2.799038 14 H 6.526715 5.963407 4.672155 4.236969 3.070432 15 C 7.913106 7.434119 6.082119 5.635170 4.277314 16 O 8.063575 7.784913 6.501048 6.286960 4.977805 17 N 9.048115 8.439704 7.058703 6.402812 5.042040 18 C 10.347450 9.813887 8.440815 7.836506 6.467077 19 H 10.898269 10.367433 9.012834 8.403435 7.067840 20 H 11.001287 10.395070 9.004198 8.300058 6.933391 21 H 10.280221 9.879820 8.536892 8.088882 6.715552 22 C 9.190122 8.396473 7.022059 6.138700 4.870296 23 C 8.156767 7.227923 5.869923 4.837665 3.652639 24 O 8.639357 7.569751 6.281825 5.078295 4.113816 25 H 10.109463 9.262175 7.883965 6.916537 5.671833 26 H 9.453256 8.669177 7.339746 6.478968 5.295354 27 H 6.424233 5.270140 4.061443 2.781189 2.136553 28 C 6.668255 5.575791 4.371288 3.215082 2.507896 29 C 6.601090 5.681640 4.533906 3.696251 3.002662 30 C 7.525856 6.601577 5.605918 4.790815 4.304277 31 C 8.390037 7.325380 6.394052 5.396019 5.050768 32 C 8.467818 7.272557 6.314393 5.121790 4.820880 33 C 7.634035 6.420245 5.347801 4.064923 3.644164 34 H 7.956455 6.683428 5.635372 4.270273 3.916592 35 H 9.312336 8.065022 7.178401 5.943371 5.740751 36 O 9.323472 8.317662 7.494173 6.596038 6.325877 37 C 9.176191 8.339893 7.531111 6.839288 6.496089 38 O 8.002440 7.239607 6.358708 5.767253 5.330434 39 H 10.062419 9.264035 8.382693 7.681200 7.191706 40 H 9.250569 8.470536 7.818382 7.242960 7.069822 41 H 6.082849 5.346950 4.173696 3.622932 2.812487 42 H 4.233791 2.888166 2.134500 1.008664 2.129356 43 H 2.163386 1.086973 2.171303 2.861388 4.162004 44 H 1.086536 2.143713 3.373656 4.644445 5.609828 45 H 2.159741 3.413996 3.854974 5.217368 5.628196 46 H 3.423373 3.935778 3.430412 4.433938 4.213526 47 H 5.927628 5.573453 4.310326 4.198174 3.033378 48 H 5.529559 5.382080 4.217660 4.384263 3.356880 11 12 13 14 15 11 C 0.000000 12 N 1.496444 0.000000 13 C 2.614759 1.486066 0.000000 14 H 3.049205 2.111117 1.103188 0.000000 15 C 3.905423 2.511228 1.539787 2.136043 0.000000 16 O 4.867628 3.595391 2.404767 2.904838 1.225780 17 N 4.287244 2.795747 2.464188 2.913720 1.363012 18 C 5.713918 4.233083 3.826100 4.212068 2.441992 19 H 6.314734 4.829128 4.388193 4.520797 3.110030 20 H 6.017552 4.609394 4.495182 5.013672 3.214465 21 H 6.158018 4.699142 4.019058 4.458121 2.487542 22 C 3.815811 2.466906 2.809965 3.069788 2.458935 23 C 2.408041 1.368482 2.455861 2.822758 2.912007 24 O 2.692554 2.291075 3.587752 3.850470 4.134957 25 H 4.460865 3.243393 3.790885 4.150228 3.299995 26 H 4.335370 3.083940 3.261852 3.137807 3.015229 27 H 1.096961 2.090864 3.266148 3.402890 4.546413 28 C 1.533179 2.509263 3.730719 4.411136 4.740728 29 C 2.551802 3.210029 4.077789 4.955728 4.895778 30 C 3.796049 4.452751 5.386441 6.296705 6.049421 31 C 4.300656 5.068214 6.237224 7.066476 6.921350 32 C 3.846454 4.710690 6.061924 6.743572 6.853725 33 C 2.535112 3.484242 4.878618 5.455167 5.810384 34 H 2.710931 3.612099 5.062244 5.453133 6.032797 35 H 4.716663 5.568916 6.978852 7.599402 7.747398 36 O 5.656815 6.373493 7.484018 8.362286 8.062584 37 C 6.027239 6.612015 7.500742 8.466354 7.964915 38 O 5.022292 5.558774 6.291701 7.269562 6.798621 39 H 6.612616 6.990442 7.840708 8.856969 8.102382 40 H 6.769518 7.471898 8.310365 9.254305 8.848975 41 H 2.777306 3.194931 3.663158 4.590324 4.440866 42 H 2.824995 4.222553 4.863427 4.963395 6.355962 43 H 5.392806 6.582357 6.737866 6.684553 8.219390 44 H 7.058820 7.955167 7.672857 7.576189 8.994037 45 H 7.106059 7.579767 6.876810 6.813118 7.919751 46 H 5.519638 5.615189 4.683001 4.738707 5.542905 47 H 3.384727 2.892140 2.165550 3.041045 2.667421 48 H 4.018429 3.428227 2.135313 2.367905 2.734470 16 17 18 19 20 16 O 0.000000 17 N 2.281815 0.000000 18 C 2.779665 1.456012 0.000000 19 H 3.447229 2.113705 1.098304 0.000000 20 H 3.611632 2.102280 1.096298 1.782172 0.000000 21 H 2.307463 2.071757 1.089474 1.783674 1.789246 22 C 3.596077 1.451255 2.484951 2.781236 2.766537 23 C 4.127712 2.513680 3.816675 4.263312 4.028379 24 O 5.349115 3.612145 4.775230 5.134212 4.811262 25 H 4.341869 2.083813 2.611242 2.900225 2.452377 26 H 4.087083 2.120371 2.926605 2.805763 3.371316 27 H 5.606323 4.736272 6.157681 6.614043 6.454269 28 C 5.637893 4.981548 6.281457 7.024165 6.344245 29 C 5.551089 5.309474 6.487184 7.375017 6.505193 30 C 6.661997 6.326390 7.371892 8.305753 7.216179 31 C 7.676990 6.986844 8.018742 8.886111 7.753308 32 C 7.775371 6.784526 7.891798 8.637645 7.655131 33 C 6.805397 5.794342 7.025904 7.699286 6.944186 34 H 7.126213 5.892634 7.139018 7.678721 7.088968 35 H 8.719232 7.557344 8.617196 9.306116 8.311332 36 O 8.733775 8.106855 9.025924 9.936656 8.661060 37 C 8.451391 8.151201 8.990350 9.982719 8.647911 38 O 7.217642 7.150613 8.059034 9.065805 7.853681 39 H 8.538410 8.182653 8.863505 9.875429 8.412086 40 H 9.282120 9.125446 9.992367 10.994221 9.685609 41 H 4.903311 5.095191 6.246588 7.167548 6.383308 42 H 7.104930 6.982449 8.428507 8.980722 8.813172 43 H 8.669276 9.132102 10.542286 11.081671 11.075096 44 H 9.125078 10.130496 11.429397 11.969154 12.087702 45 H 7.742621 9.206428 10.330322 10.872709 11.078573 46 H 5.278377 6.869501 7.916399 8.489058 8.676086 47 H 2.706736 3.830355 4.891000 5.723170 5.403235 48 H 2.571729 4.072971 5.106263 5.678476 5.899239 21 22 23 24 25 21 H 0.000000 22 C 3.386327 0.000000 23 C 4.561455 1.523781 0.000000 24 O 5.619583 2.374840 1.225732 0.000000 25 H 3.628515 1.094227 2.106655 2.533273 0.000000 26 H 3.846949 1.102863 2.139270 2.762234 1.759965 27 H 6.734641 3.963602 2.495983 2.374837 4.565103 28 C 6.717862 4.520807 3.123563 3.114897 4.870972 29 C 6.730224 5.196320 4.021138 4.257780 5.516313 30 C 7.619670 6.175766 5.050026 5.095137 6.300362 31 C 8.415454 6.576301 5.379999 5.102325 6.546499 32 C 8.440114 6.107409 4.805063 4.261521 6.061729 33 C 7.605148 5.051484 3.629861 3.122874 5.181076 34 H 7.829041 4.927742 3.491696 2.698955 5.047969 35 H 9.240687 6.747086 5.479460 4.741144 6.591286 36 O 9.372489 7.764648 6.657858 6.370635 7.638785 37 C 9.174142 8.063580 7.073420 7.022890 7.996810 38 O 8.164172 7.199638 6.215849 6.363990 7.289387 39 H 9.022931 8.161869 7.336034 7.318311 7.980761 40 H 10.131050 9.064315 8.023637 7.971349 9.045296 41 H 6.327431 5.257760 4.245118 4.753363 5.710510 42 H 8.771451 6.541163 5.130935 5.131929 7.227433 43 H 10.686877 8.944915 7.677691 7.858202 9.761234 44 H 11.354083 10.254137 9.199219 9.636125 11.172313 45 H 10.048054 9.660678 8.899133 9.621005 10.632948 46 H 7.585101 7.490024 6.927086 7.824833 8.455197 47 H 4.689803 4.545434 4.096759 5.115902 5.303740 48 H 4.850268 4.827697 4.576632 5.668138 5.792068 26 27 28 29 30 26 H 0.000000 27 H 4.267908 0.000000 28 C 5.252610 2.130235 0.000000 29 C 6.070687 3.417563 1.413022 0.000000 30 C 7.109084 4.507788 2.382498 1.377421 0.000000 31 C 7.457185 4.725226 2.767811 2.426133 1.394236 32 C 6.859769 3.962714 2.450675 2.851088 2.421578 33 C 5.714018 2.558861 1.396313 2.435919 2.747033 34 H 5.414306 2.282315 2.143161 3.411726 3.831044 35 H 7.433473 4.641622 3.437241 3.935642 3.409790 36 O 8.688418 6.096291 4.124898 3.572394 2.263835 37 C 9.059728 6.676063 4.566919 3.592390 2.240810 38 O 8.191574 5.818141 3.705141 2.476405 1.375590 39 H 9.202531 7.287724 5.180594 4.202053 2.926343 40 H 10.045438 7.410625 5.334782 4.328659 3.028779 41 H 6.129553 3.810430 2.186309 1.084458 2.148727 42 H 6.865631 2.789015 3.233390 3.882056 4.792419 43 H 9.194836 5.494503 5.841327 6.056983 6.854258 44 H 10.494509 7.373320 7.621330 7.545541 8.388709 45 H 9.928575 7.660265 7.811814 7.533568 8.514839 46 H 7.822067 6.244094 6.331799 6.024704 7.159999 47 H 5.247633 4.403850 3.891404 3.463015 4.641227 48 H 5.199329 4.803064 5.012806 4.918601 6.204434 31 32 33 34 35 31 C 0.000000 32 C 1.379406 0.000000 33 C 2.374277 1.407544 0.000000 34 H 3.359769 2.155104 1.084661 0.000000 35 H 2.154330 1.084568 2.182022 2.505750 0.000000 36 O 1.373610 2.480794 3.697840 4.612701 2.806809 37 C 2.240287 3.595441 4.554308 5.580875 4.142719 38 O 2.263709 3.571559 4.106950 5.190224 4.417352 39 H 2.925508 4.203333 5.167398 6.163524 4.678613 40 H 3.027378 4.332597 5.323134 6.338581 4.796270 41 H 3.410053 3.935273 3.426952 4.317486 5.019790 42 H 5.152066 4.727963 3.748772 3.852753 5.425333 43 H 7.400247 7.253071 6.477599 6.666235 7.936049 44 H 9.203287 9.287520 8.513882 8.819406 10.086178 45 H 9.595675 9.837722 8.980965 9.389014 10.785100 46 H 8.348641 8.599741 7.652152 8.094552 9.622090 47 H 5.842735 6.139052 5.264383 5.838228 7.193443 48 H 7.325465 7.424607 6.348277 6.702370 8.437636 36 37 38 39 40 36 O 0.000000 37 C 1.433189 0.000000 38 O 2.320369 1.431299 0.000000 39 H 2.075444 1.098391 2.075451 0.000000 40 H 2.072078 1.094891 2.071406 1.805448 0.000000 41 H 4.411114 4.130053 2.792473 4.673483 4.777287 42 H 6.325834 6.744698 5.837466 7.646178 7.106415 43 H 8.349031 8.500996 7.533654 9.486140 8.568682 44 H 10.071875 9.924163 8.808623 10.845965 9.906637 45 H 10.495709 10.110393 8.808332 10.866371 10.209957 46 H 9.345621 8.930827 7.528291 9.529120 9.257753 47 H 6.883845 6.515440 5.142323 6.856547 7.181484 48 H 8.457146 8.181569 6.804996 8.576204 8.814941 41 42 43 44 45 41 H 0.000000 42 H 4.065108 0.000000 43 H 5.894808 2.841658 0.000000 44 H 7.061129 5.018042 2.484994 0.000000 45 H 6.758522 5.964631 4.314492 2.474682 0.000000 46 H 5.121654 5.401961 5.022741 4.308559 2.478713 47 H 2.563629 5.044293 6.440096 6.992062 5.915779 48 H 4.100832 5.345417 6.344521 6.577929 5.230155 46 47 48 46 H 0.000000 47 H 3.643040 0.000000 48 H 2.822602 1.747893 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.268402 1.605675 0.978434 2 6 0 1.942900 0.528759 0.192128 3 6 0 3.258609 -0.050396 0.267281 4 6 0 4.385048 0.166605 1.078254 5 6 0 5.524644 -0.600513 0.868639 6 6 0 5.564512 -1.584198 -0.139884 7 6 0 4.467437 -1.819718 -0.962176 8 6 0 3.322461 -1.047323 -0.748777 9 7 0 2.105884 -1.047790 -1.408206 10 6 0 1.283037 -0.101789 -0.825676 11 6 0 -0.137718 0.125429 -1.232790 12 7 0 -0.605461 1.443738 -0.701168 13 6 0 0.281578 2.354199 0.068648 14 1 0 0.885332 2.937533 -0.647051 15 6 0 -0.515572 3.371190 0.906039 16 8 0 -0.060550 3.797711 1.961298 17 7 0 -1.709021 3.772096 0.383778 18 6 0 -2.485218 4.807405 1.051330 19 1 0 -2.486835 5.735825 0.464553 20 1 0 -3.521668 4.475406 1.183305 21 1 0 -2.030467 4.997720 2.022893 22 6 0 -2.141281 3.359574 -0.938764 23 6 0 -1.667325 1.979582 -1.377966 24 8 0 -2.240787 1.420051 -2.305590 25 1 0 -3.234679 3.324726 -0.963256 26 1 0 -1.834471 4.086400 -1.709412 27 1 0 -0.210750 0.187816 -2.325537 28 6 0 -1.048598 -1.024581 -0.787355 29 6 0 -1.000041 -1.487301 0.546872 30 6 0 -1.830938 -2.533448 0.882245 31 6 0 -2.680706 -3.133486 -0.046057 32 6 0 -2.740424 -2.704068 -1.355559 33 6 0 -1.906211 -1.627168 -1.709894 34 1 0 -1.954159 -1.231650 -2.718733 35 1 0 -3.405571 -3.169971 -2.074450 36 8 0 -3.369046 -4.161211 0.551248 37 6 0 -3.005091 -4.124100 1.936956 38 8 0 -1.954205 -3.165753 2.097663 39 1 0 -3.874721 -3.819862 2.534992 40 1 0 -2.647629 -5.112075 2.245037 41 1 0 -0.327036 -1.050197 1.276293 42 1 0 1.820019 -1.711865 -2.111547 43 1 0 4.501279 -2.577103 -1.741107 44 1 0 6.469027 -2.169876 -0.279146 45 1 0 6.400672 -0.442604 1.491704 46 1 0 4.363855 0.920946 1.860656 47 1 0 0.732473 1.212043 1.852403 48 1 0 1.975209 2.342132 1.369044 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1656773 0.1516722 0.0966609 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2728.7709072619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/385260/Gau-25353.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.001009 -0.000015 -0.007321 Ang= -0.85 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -1314.94058890 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 0.000038214 0.000078196 0.000071696 2 6 -0.000084940 -0.000108039 -0.000034642 3 6 -0.000024870 -0.000044555 0.000124120 4 6 -0.000013234 -0.000009581 -0.000031208 5 6 0.000000831 -0.000001439 0.000003072 6 6 -0.000011047 -0.000007355 0.000001942 7 6 0.000003703 0.000014908 0.000017075 8 6 0.000165182 0.000046144 -0.000090490 9 7 -0.000126914 -0.000043768 0.000191060 10 6 0.000114545 0.000115505 -0.000161992 11 6 0.000021130 0.000044400 -0.000146083 12 7 0.000004520 -0.000071501 0.000033329 13 6 -0.000066434 -0.000071469 0.000065370 14 1 0.000011730 -0.000003712 0.000014447 15 6 -0.000155201 -0.000071609 0.000004493 16 8 0.000094357 0.000039774 -0.000076317 17 7 -0.000022102 0.000083808 0.000073248 18 6 0.000029389 0.000037333 -0.000033071 19 1 0.000013990 0.000015585 -0.000004432 20 1 0.000023196 -0.000007567 0.000002249 21 1 0.000001253 0.000000194 0.000001697 22 6 -0.000006878 -0.000054992 -0.000063244 23 6 0.000123061 0.000105339 0.000038550 24 8 -0.000084673 -0.000016716 0.000036621 25 1 0.000031994 -0.000021617 -0.000010906 26 1 0.000018919 -0.000020835 0.000011371 27 1 -0.000008900 -0.000002807 0.000005866 28 6 -0.000091872 -0.000007146 0.000058946 29 6 0.000029256 -0.000010783 -0.000041065 30 6 -0.000085103 0.000009559 -0.000045921 31 6 0.000025437 0.000034303 -0.000067493 32 6 0.000020906 -0.000037160 -0.000064774 33 6 0.000001201 0.000023985 0.000047179 34 1 -0.000001269 0.000004617 -0.000026280 35 1 -0.000000131 0.000000819 0.000007065 36 8 0.000038493 -0.000027892 0.000121655 37 6 -0.000027194 -0.000000986 -0.000031243 38 8 0.000063703 -0.000013465 0.000109400 39 1 -0.000011340 -0.000001503 -0.000044554 40 1 -0.000020129 0.000023490 -0.000031922 41 1 -0.000007006 -0.000008279 0.000001163 42 1 0.000002427 -0.000024972 -0.000043346 43 1 -0.000006958 -0.000000658 -0.000002374 44 1 -0.000000981 0.000001221 0.000000505 45 1 -0.000003037 -0.000005416 0.000009760 46 1 -0.000003233 0.000000694 0.000008483 47 1 0.000005802 -0.000002767 -0.000013382 48 1 -0.000019795 0.000018715 0.000004376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191060 RMS 0.000054888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134634 RMS 0.000025317 Search for a local minimum. Step number 26 out of a maximum of 288 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 20 21 22 23 24 25 26 DE= 7.15D-06 DEPred=-3.83D-06 R=-1.86D+00 Trust test=-1.86D+00 RLast= 6.61D-02 DXMaxT set to 7.50D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00121 0.00250 0.00350 0.00684 Eigenvalues --- 0.00788 0.01129 0.01250 0.01385 0.01571 Eigenvalues --- 0.01848 0.01901 0.02241 0.02514 0.02545 Eigenvalues --- 0.02685 0.02733 0.02789 0.02810 0.02813 Eigenvalues --- 0.02814 0.02819 0.02825 0.02829 0.02862 Eigenvalues --- 0.02865 0.02866 0.02868 0.02878 0.02913 Eigenvalues --- 0.03055 0.03108 0.03602 0.03878 0.04181 Eigenvalues --- 0.04966 0.05612 0.05702 0.06126 0.06238 Eigenvalues --- 0.06625 0.06808 0.07019 0.07450 0.07552 Eigenvalues --- 0.07816 0.09279 0.09947 0.09985 0.10388 Eigenvalues --- 0.11796 0.11928 0.12060 0.15670 0.15819 Eigenvalues --- 0.15897 0.15978 0.15998 0.16000 0.16001 Eigenvalues --- 0.16007 0.16018 0.16087 0.16323 0.18129 Eigenvalues --- 0.19647 0.19718 0.20717 0.21591 0.22004 Eigenvalues --- 0.22447 0.22599 0.22882 0.23309 0.23626 Eigenvalues --- 0.23750 0.24091 0.24446 0.24622 0.24702 Eigenvalues --- 0.24872 0.24973 0.25180 0.25720 0.27964 Eigenvalues --- 0.28370 0.28642 0.30162 0.30367 0.30620 Eigenvalues --- 0.31572 0.31661 0.31748 0.31836 0.31893 Eigenvalues --- 0.32084 0.32143 0.32181 0.32222 0.32568 Eigenvalues --- 0.32711 0.32839 0.33245 0.33253 0.33311 Eigenvalues --- 0.33348 0.33384 0.33456 0.33520 0.34126 Eigenvalues --- 0.35898 0.37215 0.37764 0.38151 0.39588 Eigenvalues --- 0.41239 0.44532 0.45926 0.48768 0.49548 Eigenvalues --- 0.50074 0.50621 0.51081 0.51268 0.52812 Eigenvalues --- 0.53183 0.54190 0.55802 0.55895 0.56297 Eigenvalues --- 0.56851 0.56968 0.57210 0.58979 0.63137 Eigenvalues --- 0.73651 0.99833 1.00103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-4.85661250D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.88479 -1.06015 -0.05425 0.39403 -0.16441 Iteration 1 RMS(Cart)= 0.00707566 RMS(Int)= 0.00002288 Iteration 2 RMS(Cart)= 0.00003255 RMS(Int)= 0.00000431 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82384 -0.00002 -0.00009 0.00011 0.00002 2.82386 R2 2.90417 0.00003 0.00048 -0.00006 0.00042 2.90459 R3 2.07525 -0.00001 0.00002 -0.00006 -0.00004 2.07521 R4 2.06536 -0.00002 -0.00003 0.00003 0.00000 2.06536 R5 2.72026 0.00003 -0.00010 0.00007 -0.00003 2.72023 R6 2.58342 -0.00010 0.00001 -0.00004 -0.00004 2.58339 R7 2.65480 -0.00001 0.00003 -0.00003 0.00000 2.65481 R8 2.69265 -0.00009 0.00015 -0.00014 0.00000 2.69266 R9 2.62603 0.00000 -0.00005 0.00003 -0.00003 2.62600 R10 2.05419 0.00000 0.00003 -0.00003 0.00000 2.05418 R11 2.66334 -0.00001 0.00001 -0.00002 -0.00001 2.66333 R12 2.05326 0.00000 0.00003 -0.00002 0.00001 2.05327 R13 2.62883 -0.00001 -0.00001 0.00000 0.00000 2.62883 R14 2.05325 0.00000 0.00002 -0.00002 0.00000 2.05325 R15 2.64096 0.00000 -0.00008 0.00001 -0.00007 2.64089 R16 2.05408 0.00000 0.00003 -0.00002 0.00001 2.05409 R17 2.61501 0.00011 0.00007 0.00011 0.00018 2.61518 R18 2.61257 0.00013 -0.00021 0.00012 -0.00009 2.61248 R19 1.90610 -0.00002 0.00016 -0.00015 0.00001 1.90611 R20 2.82570 0.00004 -0.00004 0.00000 -0.00004 2.82567 R21 2.82787 -0.00011 -0.00017 -0.00009 -0.00026 2.82761 R22 2.07296 0.00001 0.00000 -0.00008 -0.00008 2.07288 R23 2.89729 0.00002 0.00042 0.00001 0.00044 2.89773 R24 2.80826 -0.00006 -0.00009 -0.00005 -0.00013 2.80812 R25 2.58606 -0.00005 -0.00057 0.00009 -0.00048 2.58558 R26 2.08472 0.00000 0.00004 -0.00004 0.00000 2.08472 R27 2.90978 0.00003 -0.00007 0.00016 0.00009 2.90986 R28 2.31639 0.00012 0.00010 0.00002 0.00011 2.31650 R29 2.57572 -0.00007 -0.00013 0.00007 -0.00006 2.57566 R30 2.75146 0.00004 -0.00006 0.00006 0.00001 2.75147 R31 2.74248 0.00003 0.00010 0.00010 0.00020 2.74267 R32 2.07549 -0.00001 0.00006 -0.00006 0.00000 2.07549 R33 2.07170 -0.00002 0.00001 -0.00003 -0.00002 2.07168 R34 2.05881 0.00000 0.00007 -0.00006 0.00001 2.05882 R35 2.87953 0.00005 0.00025 0.00000 0.00025 2.87978 R36 2.06779 -0.00003 -0.00012 -0.00013 -0.00025 2.06754 R37 2.08411 0.00001 0.00008 0.00005 0.00013 2.08424 R38 2.31630 0.00009 0.00014 0.00007 0.00021 2.31651 R39 2.67022 -0.00001 -0.00008 0.00000 -0.00008 2.67015 R40 2.63865 -0.00004 0.00021 0.00002 0.00023 2.63888 R41 2.60295 0.00001 0.00007 0.00000 0.00007 2.60302 R42 2.04933 -0.00001 -0.00005 0.00000 -0.00004 2.04929 R43 2.63472 -0.00003 -0.00013 0.00002 -0.00011 2.63462 R44 2.59949 0.00003 0.00014 0.00009 0.00023 2.59971 R45 2.60670 0.00002 0.00012 0.00000 0.00012 2.60682 R46 2.59575 0.00003 0.00004 0.00005 0.00009 2.59584 R47 2.65987 -0.00005 -0.00014 -0.00004 -0.00019 2.65968 R48 2.04954 0.00000 0.00004 -0.00002 0.00002 2.04956 R49 2.04971 0.00000 -0.00006 -0.00002 -0.00008 2.04963 R50 2.70833 -0.00001 0.00001 -0.00001 -0.00001 2.70832 R51 2.70476 0.00000 -0.00008 -0.00007 -0.00015 2.70461 R52 2.07566 0.00002 0.00021 0.00008 0.00029 2.07595 R53 2.06904 -0.00003 -0.00016 -0.00017 -0.00033 2.06871 A1 1.90641 -0.00003 0.00041 -0.00012 0.00030 1.90670 A2 1.96138 0.00003 0.00016 0.00016 0.00032 1.96170 A3 1.96250 0.00001 -0.00014 0.00006 -0.00008 1.96243 A4 1.90959 0.00001 -0.00018 -0.00007 -0.00025 1.90934 A5 1.87406 0.00000 -0.00025 0.00004 -0.00021 1.87386 A6 1.84700 -0.00001 -0.00005 -0.00008 -0.00013 1.84687 A7 2.31181 -0.00002 -0.00022 0.00006 -0.00015 2.31166 A8 2.10167 -0.00001 0.00028 -0.00012 0.00016 2.10184 A9 1.86970 0.00003 -0.00007 0.00006 -0.00001 1.86969 A10 2.34739 -0.00004 0.00009 -0.00004 0.00005 2.34744 A11 1.86003 0.00003 0.00001 0.00001 0.00003 1.86006 A12 2.07576 0.00001 -0.00011 0.00003 -0.00008 2.07568 A13 2.07739 0.00000 0.00001 0.00001 0.00002 2.07741 A14 2.10255 0.00000 0.00000 -0.00002 -0.00001 2.10254 A15 2.10324 0.00000 -0.00002 0.00001 -0.00001 2.10323 A16 2.11347 -0.00001 0.00007 -0.00004 0.00003 2.11351 A17 2.08801 0.00001 -0.00005 0.00004 0.00000 2.08800 A18 2.08171 0.00000 -0.00003 -0.00001 -0.00003 2.08167 A19 2.11629 -0.00001 -0.00005 0.00000 -0.00005 2.11624 A20 2.08459 0.00000 -0.00002 0.00001 -0.00002 2.08458 A21 2.08230 0.00001 0.00007 0.00000 0.00007 2.08237 A22 2.05136 0.00000 0.00001 0.00000 0.00001 2.05137 A23 2.11414 0.00001 0.00003 -0.00001 0.00002 2.11416 A24 2.11769 0.00000 -0.00004 0.00000 -0.00003 2.11765 A25 2.13209 0.00001 0.00007 0.00000 0.00006 2.13216 A26 1.87617 0.00000 -0.00005 0.00000 -0.00005 1.87612 A27 2.27487 0.00000 -0.00001 0.00000 -0.00001 2.27485 A28 1.89889 -0.00005 -0.00005 0.00000 -0.00005 1.89884 A29 2.19158 0.00004 -0.00026 -0.00002 -0.00029 2.19129 A30 2.18417 0.00002 -0.00010 -0.00003 -0.00014 2.18403 A31 1.91987 0.00000 0.00014 -0.00008 0.00007 1.91994 A32 2.20338 0.00002 -0.00024 -0.00010 -0.00035 2.20303 A33 2.15888 -0.00001 0.00006 0.00016 0.00022 2.15910 A34 1.91148 0.00000 -0.00023 -0.00004 -0.00028 1.91120 A35 1.92103 0.00000 -0.00002 0.00017 0.00015 1.92118 A36 1.95133 0.00000 0.00014 0.00020 0.00034 1.95167 A37 1.85770 0.00000 -0.00030 -0.00005 -0.00035 1.85735 A38 1.95183 0.00001 0.00019 -0.00008 0.00011 1.95194 A39 1.86766 -0.00001 0.00022 -0.00021 0.00000 1.86766 A40 2.13790 -0.00001 0.00081 0.00006 0.00086 2.13876 A41 1.99521 0.00001 0.00071 0.00025 0.00096 1.99618 A42 2.07084 0.00000 0.00028 0.00001 0.00028 2.07112 A43 1.97311 0.00002 0.00069 0.00010 0.00079 1.97390 A44 1.86521 0.00000 -0.00026 -0.00013 -0.00039 1.86482 A45 1.90940 -0.00001 0.00002 0.00016 0.00018 1.90958 A46 1.89079 0.00000 -0.00021 -0.00010 -0.00031 1.89048 A47 1.95773 -0.00001 -0.00031 0.00002 -0.00030 1.95743 A48 1.86179 0.00000 0.00004 -0.00008 -0.00004 1.86175 A49 2.10113 0.00000 0.00029 0.00006 0.00036 2.10149 A50 2.02549 0.00004 -0.00028 -0.00019 -0.00049 2.02500 A51 2.15621 -0.00005 0.00002 0.00012 0.00015 2.15636 A52 2.09468 -0.00006 -0.00007 -0.00004 -0.00010 2.09458 A53 2.12513 -0.00004 -0.00074 -0.00033 -0.00108 2.12404 A54 2.05009 0.00010 0.00063 0.00015 0.00078 2.05087 A55 1.93576 0.00002 0.00032 -0.00023 0.00009 1.93585 A56 1.92182 -0.00001 -0.00003 0.00009 0.00006 1.92187 A57 1.88657 0.00000 -0.00012 0.00007 -0.00005 1.88652 A58 1.89538 0.00000 -0.00007 0.00008 0.00001 1.89539 A59 1.90645 -0.00001 -0.00007 -0.00001 -0.00008 1.90637 A60 1.91789 0.00000 -0.00003 0.00000 -0.00002 1.91787 A61 2.01247 -0.00002 -0.00095 -0.00027 -0.00124 2.01123 A62 1.90401 -0.00001 0.00024 -0.00016 0.00009 1.90410 A63 1.94615 0.00002 0.00001 0.00019 0.00021 1.94636 A64 1.84992 0.00001 0.00028 0.00004 0.00033 1.85024 A65 1.88484 -0.00001 0.00029 0.00012 0.00041 1.88525 A66 1.85806 0.00000 0.00023 0.00009 0.00031 1.85838 A67 2.04139 0.00001 -0.00044 -0.00020 -0.00066 2.04073 A68 2.16345 0.00000 -0.00002 0.00031 0.00030 2.16375 A69 2.07833 -0.00001 0.00046 -0.00011 0.00035 2.07868 A70 2.09387 -0.00005 0.00012 -0.00001 0.00010 2.09397 A71 2.09053 0.00002 -0.00003 -0.00002 -0.00005 2.09048 A72 2.09860 0.00002 -0.00007 0.00004 -0.00003 2.09857 A73 2.04641 -0.00001 0.00002 -0.00003 -0.00001 2.04639 A74 2.12286 0.00000 0.00005 0.00004 0.00008 2.12294 A75 2.11381 0.00001 -0.00007 -0.00001 -0.00008 2.11373 A76 2.13224 -0.00001 0.00010 -0.00002 0.00009 2.13233 A77 2.23737 0.00000 -0.00005 0.00006 0.00002 2.23738 A78 1.91330 0.00001 -0.00007 -0.00005 -0.00014 1.91316 A79 2.12290 0.00000 -0.00015 0.00004 -0.00011 2.12279 A80 1.91548 0.00000 -0.00003 -0.00008 -0.00012 1.91537 A81 2.24468 0.00000 0.00016 0.00003 0.00020 2.24488 A82 2.03924 0.00001 0.00013 -0.00003 0.00010 2.03934 A83 2.12007 -0.00001 0.00004 -0.00003 0.00002 2.12009 A84 2.12384 0.00000 -0.00017 0.00006 -0.00011 2.12372 A85 2.12689 -0.00001 -0.00003 0.00000 -0.00003 2.12686 A86 2.07636 -0.00001 -0.00022 0.00002 -0.00020 2.07616 A87 2.07937 0.00002 0.00025 -0.00002 0.00023 2.07960 A88 1.84814 -0.00001 -0.00045 -0.00026 -0.00075 1.84740 A89 1.88846 0.00002 -0.00016 -0.00011 -0.00031 1.88816 A90 1.90979 0.00000 -0.00004 0.00004 0.00001 1.90980 A91 1.90880 -0.00001 -0.00007 0.00006 -0.00001 1.90879 A92 1.91209 0.00000 0.00010 -0.00006 0.00005 1.91215 A93 1.91015 -0.00001 0.00002 -0.00002 0.00001 1.91016 A94 1.93395 0.00000 0.00014 0.00009 0.00023 1.93418 A95 1.84872 -0.00002 -0.00045 -0.00029 -0.00077 1.84795 D1 2.58492 0.00000 0.00083 -0.00057 0.00025 2.58518 D2 -0.55328 -0.00001 0.00136 -0.00058 0.00078 -0.55249 D3 -1.57561 0.00000 0.00100 -0.00064 0.00036 -1.57525 D4 1.56937 -0.00001 0.00153 -0.00065 0.00089 1.57026 D5 0.50630 0.00001 0.00095 -0.00059 0.00036 0.50667 D6 -2.63190 0.00000 0.00149 -0.00060 0.00089 -2.63101 D7 0.84964 0.00003 -0.00294 0.00011 -0.00283 0.84681 D8 -1.22896 0.00001 -0.00291 0.00025 -0.00265 -1.23161 D9 3.04487 0.00002 -0.00282 0.00033 -0.00250 3.04237 D10 -1.30404 0.00001 -0.00330 0.00003 -0.00326 -1.30730 D11 2.90055 0.00000 -0.00327 0.00018 -0.00309 2.89746 D12 0.89119 0.00000 -0.00318 0.00026 -0.00293 0.88826 D13 2.98235 0.00002 -0.00302 0.00014 -0.00288 2.97948 D14 0.90375 0.00000 -0.00299 0.00029 -0.00270 0.90105 D15 -1.10561 0.00001 -0.00290 0.00036 -0.00254 -1.10815 D16 -0.00463 -0.00002 0.00149 -0.00024 0.00125 -0.00337 D17 3.13933 -0.00001 0.00056 -0.00033 0.00023 3.13956 D18 3.13391 -0.00001 0.00101 -0.00023 0.00078 3.13468 D19 -0.00533 -0.00001 0.00008 -0.00033 -0.00025 -0.00557 D20 3.13487 0.00002 -0.00092 0.00035 -0.00056 3.13431 D21 -0.05488 0.00001 -0.00190 -0.00009 -0.00199 -0.05687 D22 -0.00410 0.00001 -0.00050 0.00034 -0.00016 -0.00426 D23 3.08933 0.00001 -0.00148 -0.00010 -0.00158 3.08775 D24 3.13979 0.00000 -0.00098 -0.00022 -0.00119 3.13860 D25 0.00228 0.00000 -0.00103 -0.00005 -0.00108 0.00120 D26 -0.00438 0.00000 0.00004 -0.00011 -0.00007 -0.00446 D27 3.14129 0.00000 -0.00001 0.00005 0.00004 3.14133 D28 -3.13957 0.00000 0.00061 0.00019 0.00080 -3.13877 D29 0.01268 0.00000 0.00036 0.00019 0.00055 0.01323 D30 0.00395 0.00001 -0.00014 0.00011 -0.00003 0.00392 D31 -3.12699 0.00000 -0.00039 0.00011 -0.00028 -3.12727 D32 0.00121 0.00000 0.00002 0.00006 0.00008 0.00129 D33 -3.13904 0.00000 0.00006 0.00013 0.00019 -3.13885 D34 3.13872 0.00000 0.00008 -0.00011 -0.00003 3.13869 D35 -0.00153 0.00000 0.00011 -0.00004 0.00008 -0.00145 D36 0.00270 0.00000 0.00001 0.00001 0.00001 0.00271 D37 -3.13964 0.00000 -0.00014 0.00012 -0.00002 -3.13966 D38 -3.14023 0.00000 -0.00003 -0.00007 -0.00010 -3.14033 D39 0.00062 0.00000 -0.00018 0.00004 -0.00013 0.00048 D40 -0.00316 0.00000 -0.00010 -0.00001 -0.00011 -0.00327 D41 3.13875 0.00000 -0.00014 0.00003 -0.00011 3.13864 D42 3.13918 0.00000 0.00004 -0.00012 -0.00008 3.13910 D43 -0.00210 0.00000 0.00000 -0.00008 -0.00008 -0.00218 D44 -0.00015 0.00000 0.00017 -0.00005 0.00012 -0.00003 D45 3.12811 0.00000 0.00048 -0.00005 0.00044 3.12855 D46 3.14112 0.00000 0.00021 -0.00009 0.00012 3.14125 D47 -0.01380 0.00000 0.00052 -0.00009 0.00044 -0.01336 D48 -0.01539 0.00001 -0.00067 0.00002 -0.00066 -0.01605 D49 -3.02234 -0.00002 0.00261 0.00037 0.00299 -3.01935 D50 3.13803 0.00000 -0.00095 0.00001 -0.00094 3.13709 D51 0.13109 -0.00002 0.00233 0.00037 0.00271 0.13379 D52 0.01233 -0.00001 0.00074 -0.00023 0.00051 0.01285 D53 -3.08258 -0.00001 0.00171 0.00021 0.00192 -3.08066 D54 3.01999 0.00001 -0.00254 -0.00058 -0.00312 3.01686 D55 -0.07492 0.00002 -0.00158 -0.00014 -0.00172 -0.07664 D56 0.33659 0.00001 0.00357 0.00123 0.00480 0.34139 D57 2.37319 0.00001 0.00305 0.00125 0.00431 2.37749 D58 -1.83678 0.00000 0.00340 0.00123 0.00463 -1.83216 D59 -2.85940 0.00001 0.00246 0.00072 0.00319 -2.85622 D60 -0.82281 0.00001 0.00195 0.00074 0.00269 -0.82012 D61 1.25041 -0.00001 0.00229 0.00072 0.00301 1.25342 D62 0.03187 0.00000 -0.00513 -0.00174 -0.00687 0.02500 D63 2.74980 0.00000 -0.00049 -0.00094 -0.00143 2.74836 D64 -2.04432 0.00000 -0.00480 -0.00190 -0.00670 -2.05102 D65 0.67361 0.00000 -0.00017 -0.00110 -0.00127 0.67235 D66 2.20495 0.00001 -0.00498 -0.00157 -0.00655 2.19840 D67 -1.36031 0.00001 -0.00035 -0.00077 -0.00112 -1.36143 D68 0.85957 0.00001 -0.00705 -0.00080 -0.00785 0.85172 D69 -2.26154 0.00001 -0.00774 -0.00114 -0.00889 -2.27042 D70 -1.29112 0.00000 -0.00699 -0.00083 -0.00782 -1.29894 D71 1.87096 0.00000 -0.00768 -0.00118 -0.00886 1.86210 D72 2.96419 0.00000 -0.00686 -0.00061 -0.00746 2.95673 D73 -0.15692 0.00000 -0.00755 -0.00095 -0.00850 -0.16542 D74 -0.62410 -0.00002 0.00519 0.00116 0.00635 -0.61775 D75 1.43966 -0.00001 0.00514 0.00099 0.00613 1.44579 D76 -2.79315 -0.00001 0.00488 0.00085 0.00572 -2.78743 D77 2.95856 -0.00002 0.00026 0.00027 0.00053 2.95908 D78 -1.26087 -0.00001 0.00021 0.00011 0.00031 -1.26056 D79 0.78951 -0.00001 -0.00005 -0.00004 -0.00010 0.78941 D80 -3.08109 0.00002 -0.00080 0.00056 -0.00024 -3.08134 D81 0.05376 0.00000 -0.00171 0.00038 -0.00133 0.05243 D82 -0.34571 0.00001 0.00377 0.00134 0.00511 -0.34060 D83 2.78915 0.00000 0.00286 0.00116 0.00402 2.79317 D84 0.40900 0.00001 -0.00225 -0.00003 -0.00228 0.40673 D85 -2.76003 -0.00001 -0.00153 -0.00032 -0.00185 -2.76189 D86 2.61303 0.00001 -0.00157 0.00024 -0.00132 2.61171 D87 -0.55600 0.00000 -0.00085 -0.00005 -0.00090 -0.55690 D88 -1.60255 0.00001 -0.00197 0.00008 -0.00189 -1.60444 D89 1.51160 0.00000 -0.00125 -0.00021 -0.00147 1.51013 D90 -3.05906 -0.00001 -0.00075 0.00028 -0.00048 -3.05954 D91 -0.09635 -0.00002 -0.00195 -0.00116 -0.00311 -0.09946 D92 0.05412 -0.00003 -0.00001 -0.00003 -0.00003 0.05409 D93 3.01683 -0.00003 -0.00120 -0.00147 -0.00267 3.01417 D94 1.91913 -0.00001 -0.00110 -0.00045 -0.00155 1.91758 D95 -2.26563 0.00000 -0.00101 -0.00044 -0.00145 -2.26708 D96 -0.17039 -0.00001 -0.00113 -0.00034 -0.00147 -0.17187 D97 -1.05113 0.00000 0.00017 0.00098 0.00115 -1.04997 D98 1.04729 0.00001 0.00027 0.00099 0.00126 1.04855 D99 -3.14065 0.00000 0.00015 0.00108 0.00123 -3.13942 D100 0.55501 0.00002 0.00559 0.00241 0.00800 0.56301 D101 2.63348 0.00001 0.00550 0.00218 0.00767 2.64115 D102 -1.60245 0.00002 0.00594 0.00230 0.00824 -1.59420 D103 -2.76110 0.00000 0.00436 0.00099 0.00535 -2.75575 D104 -0.68263 0.00000 0.00427 0.00076 0.00503 -0.67760 D105 1.36463 0.00001 0.00471 0.00088 0.00559 1.37022 D106 -0.32212 -0.00003 -0.00641 -0.00244 -0.00884 -0.33096 D107 2.82587 -0.00002 -0.00555 -0.00227 -0.00781 2.81806 D108 -2.43028 -0.00002 -0.00633 -0.00210 -0.00843 -2.43871 D109 0.71771 -0.00001 -0.00547 -0.00193 -0.00740 0.71030 D110 1.86734 -0.00002 -0.00686 -0.00228 -0.00914 1.85820 D111 -1.26786 -0.00001 -0.00600 -0.00211 -0.00811 -1.27597 D112 -3.12841 0.00000 -0.00097 -0.00049 -0.00146 -3.12987 D113 -0.00293 0.00000 -0.00149 -0.00061 -0.00210 -0.00503 D114 -0.00739 0.00000 -0.00028 -0.00014 -0.00042 -0.00781 D115 3.11808 0.00000 -0.00080 -0.00026 -0.00106 3.11702 D116 3.11800 0.00000 0.00096 0.00033 0.00129 3.11929 D117 -0.06012 -0.00001 0.00099 0.00029 0.00128 -0.05884 D118 -0.00305 0.00000 0.00027 -0.00002 0.00025 -0.00280 D119 3.10201 -0.00001 0.00030 -0.00006 0.00024 3.10225 D120 0.01215 0.00000 0.00007 0.00017 0.00024 0.01239 D121 3.12592 -0.00001 -0.00093 -0.00056 -0.00149 3.12443 D122 -3.11342 0.00001 0.00058 0.00029 0.00088 -3.11254 D123 0.00036 -0.00001 -0.00042 -0.00044 -0.00086 -0.00050 D124 -0.00648 -0.00001 0.00017 -0.00004 0.00012 -0.00635 D125 3.11998 -0.00001 -0.00078 -0.00056 -0.00134 3.11865 D126 -3.12486 0.00000 0.00100 0.00057 0.00157 -3.12329 D127 0.00160 0.00000 0.00006 0.00005 0.00011 0.00171 D128 3.08231 -0.00002 -0.00376 -0.00246 -0.00623 3.07608 D129 -0.08428 -0.00003 -0.00466 -0.00312 -0.00778 -0.09207 D130 -0.00419 0.00000 -0.00018 -0.00012 -0.00030 -0.00449 D131 -3.13692 0.00000 -0.00043 -0.00022 -0.00065 -3.13756 D132 -3.12756 0.00001 0.00096 0.00051 0.00146 -3.12610 D133 0.02290 0.00000 0.00071 0.00041 0.00111 0.02402 D134 0.08168 0.00003 0.00456 0.00304 0.00760 0.08928 D135 -3.07640 0.00003 0.00353 0.00247 0.00600 -3.07040 D136 0.00881 0.00000 -0.00004 0.00015 0.00011 0.00892 D137 -3.09619 0.00001 -0.00006 0.00019 0.00013 -3.09606 D138 3.14151 0.00001 0.00022 0.00025 0.00046 -3.14122 D139 0.03651 0.00001 0.00020 0.00029 0.00048 0.03699 D140 -0.13302 -0.00005 -0.00741 -0.00495 -0.01237 -0.14538 D141 1.94934 -0.00004 -0.00741 -0.00507 -0.01248 1.93686 D142 -2.21246 -0.00004 -0.00730 -0.00490 -0.01220 -2.22466 D143 0.13397 0.00005 0.00745 0.00498 0.01243 0.14640 D144 -1.94694 0.00004 0.00753 0.00504 0.01257 -1.93437 D145 2.21256 0.00004 0.00727 0.00498 0.01225 2.22480 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.030224 0.001800 NO RMS Displacement 0.007082 0.001200 NO Predicted change in Energy=-1.788226D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043285 1.627765 0.554205 2 6 0 0.004465 0.751954 1.764030 3 6 0 1.092860 0.279579 2.579121 4 6 0 2.487264 0.448873 2.554227 5 6 0 3.259133 -0.169845 3.530163 6 6 0 2.665616 -0.959700 4.535250 7 6 0 1.288501 -1.150386 4.584195 8 6 0 0.514575 -0.526388 3.602019 9 7 0 -0.853259 -0.546070 3.392705 10 6 0 -1.146430 0.234775 2.290190 11 6 0 -2.536840 0.506643 1.811960 12 7 0 -2.489836 1.030649 0.411196 13 6 0 -1.217371 1.195111 -0.338448 14 1 0 -0.944067 0.219867 -0.775737 15 6 0 -1.358370 2.181633 -1.512323 16 8 0 -0.399957 2.853469 -1.876688 17 7 0 -2.580096 2.223131 -2.115127 18 6 0 -2.781061 3.048576 -3.297598 19 1 0 -2.916497 2.425835 -4.192093 20 1 0 -3.670039 3.677621 -3.171639 21 1 0 -1.899091 3.675012 -3.426738 22 6 0 -3.640735 1.300861 -1.753314 23 6 0 -3.649993 0.861538 -0.294130 24 8 0 -4.673158 0.377100 0.176138 25 1 0 -4.608017 1.780580 -1.930186 26 1 0 -3.621161 0.394997 -2.382191 27 1 0 -3.111469 -0.426972 1.774614 28 6 0 -3.287159 1.457870 2.751927 29 6 0 -2.675637 2.658877 3.176354 30 6 0 -3.394484 3.464700 4.031513 31 6 0 -4.667713 3.119349 4.482462 32 6 0 -5.281995 1.948849 4.088100 33 6 0 -4.564853 1.121337 3.203889 34 1 0 -5.029573 0.212947 2.836110 35 1 0 -6.274100 1.684439 4.437564 36 8 0 -5.133773 4.085232 5.340833 37 6 0 -4.151288 5.128560 5.326610 38 8 0 -3.014202 4.661306 4.593738 39 1 0 -4.568274 6.016312 4.831812 40 1 0 -3.852658 5.359997 6.354063 41 1 0 -1.675664 2.931595 2.857484 42 1 0 -1.535836 -0.952937 4.013960 43 1 0 0.833039 -1.762186 5.358645 44 1 0 3.294702 -1.429662 5.286209 45 1 0 4.338268 -0.043454 3.521779 46 1 0 2.954849 1.058205 1.785002 47 1 0 -0.152230 2.689986 0.810644 48 1 0 0.866622 1.558305 -0.047265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494323 0.000000 3 C 2.684905 1.439484 0.000000 4 C 3.434174 2.623082 1.404863 0.000000 5 C 4.795174 3.815993 2.408152 1.389621 0.000000 6 C 5.466428 4.206084 2.799252 2.437282 1.409373 7 C 5.072730 3.636065 2.470505 2.848760 2.440458 8 C 3.773693 2.296209 1.424893 2.437315 2.768553 9 N 3.665883 2.252363 2.265170 3.584975 4.131852 10 C 2.484149 1.367069 2.258298 3.649560 4.594587 11 C 3.009431 2.553567 3.716829 5.078968 6.083022 12 N 2.522422 2.851205 4.254377 5.450006 6.649796 13 C 1.537042 2.471778 3.832438 4.759071 6.071931 14 H 2.135962 2.762833 3.925266 4.786976 6.029888 15 C 2.511325 3.825675 5.134808 5.859025 7.230314 16 O 2.745689 4.223121 5.357952 5.809572 7.194679 17 N 3.730309 4.887963 6.269288 7.115405 8.467126 18 C 4.934623 6.217210 7.563758 8.292017 9.667497 19 H 5.605320 6.841732 8.156635 8.866895 10.222974 20 H 5.589021 6.813394 8.203849 9.006815 10.379333 21 H 4.845941 6.253948 7.520045 8.088264 9.475688 22 C 4.286392 5.095144 6.497687 7.538777 8.813983 23 C 3.783533 4.195605 5.575743 6.778595 7.963981 24 O 4.810698 4.953996 6.247464 7.545336 8.629592 25 H 5.199262 5.998358 7.422052 8.498612 9.773004 26 H 4.789921 5.519396 6.844702 7.853915 9.089193 27 H 3.889100 3.331520 4.338529 5.720202 6.613066 28 C 3.921933 3.508425 4.539031 5.865246 6.790363 29 C 3.855921 3.579660 4.496590 5.650372 6.583946 30 C 5.166869 4.904420 5.691283 6.772927 7.598150 31 C 6.248308 5.901159 6.698597 7.876752 8.634845 32 C 6.327368 5.897502 6.760345 8.060030 8.817654 33 C 5.265156 4.805029 5.754008 7.113833 7.936520 34 H 5.663202 5.175077 6.128186 7.525819 8.326516 35 H 7.342121 6.887503 7.726549 9.046275 9.754193 36 O 7.407024 7.092655 7.802628 8.892046 9.582539 37 C 7.204657 7.008348 7.652607 8.582303 9.285183 38 O 5.860592 5.692332 6.334523 7.222903 7.989114 39 H 7.617925 7.618051 8.368581 9.271697 10.061367 40 H 7.879036 7.561736 8.032370 8.874260 9.440928 41 H 3.109618 2.961302 3.843878 4.856525 5.867166 42 H 4.567016 3.215799 3.238503 4.503468 4.882522 43 H 5.944943 4.464156 3.458621 3.935734 3.429989 44 H 6.548426 5.290639 3.885607 3.412416 2.161505 45 H 5.549547 4.743859 3.394941 2.145871 1.086544 46 H 3.290603 2.966310 2.168844 1.087027 2.155524 47 H 1.098154 2.165517 3.238490 3.876801 5.216494 48 H 1.092942 2.162014 2.929885 3.259613 4.637737 6 7 8 9 10 6 C 0.000000 7 C 1.391116 0.000000 8 C 2.384462 1.397499 0.000000 9 N 3.722765 2.524278 1.383896 0.000000 10 C 4.582440 3.620776 2.249267 1.382464 0.000000 11 C 6.052439 5.006422 3.685458 2.537993 1.495278 12 N 6.895506 6.037107 4.651044 3.748844 2.443108 13 C 6.593461 6.001097 4.635783 4.133497 2.799468 14 H 6.528995 5.965805 4.674322 4.239200 3.072635 15 C 7.914137 7.434769 6.082581 5.635140 4.277181 16 O 8.065417 7.786190 6.502003 6.287198 4.977716 17 N 9.048504 8.439643 7.058513 6.402083 5.041407 18 C 10.348240 9.814034 8.440752 7.835691 6.466287 19 H 10.899007 10.367960 9.013105 8.403471 7.067805 20 H 11.001882 10.394696 9.003728 8.298459 6.932053 21 H 10.281555 9.880296 8.537036 8.088022 6.714536 22 C 9.188376 8.394641 7.020330 6.136994 4.869089 23 C 8.156393 7.227352 5.869407 4.836924 3.652310 24 O 8.639820 7.570043 6.282159 5.078403 4.114278 25 H 10.110229 9.262647 7.884690 6.916985 5.673065 26 H 9.445092 8.661612 7.332397 6.472737 5.289718 27 H 6.424922 5.270371 4.061710 2.780633 2.136611 28 C 6.667864 5.576456 4.371855 3.217179 2.508362 29 C 6.593154 5.675111 4.528196 3.693177 3.000005 30 C 7.520231 6.598093 5.603034 4.790844 4.303298 31 C 8.391611 7.329220 6.397084 5.401197 5.052351 32 C 8.474911 7.281675 6.321653 5.130488 4.824254 33 C 7.640872 6.428664 5.354820 4.073307 3.647801 34 H 7.967315 6.695710 5.645423 4.281064 3.921390 35 H 9.323065 8.077788 7.188324 5.954194 5.745062 36 O 9.323667 8.320444 7.496288 6.600528 6.327032 37 C 9.174057 8.340721 7.531462 6.842398 6.496009 38 O 7.991212 7.231121 6.352003 5.764454 5.328141 39 H 10.053947 9.258762 8.375838 7.677059 7.182967 40 H 9.259294 8.482277 7.829175 7.255871 7.078603 41 H 6.066612 5.332014 4.160424 3.613443 2.806198 42 H 4.233673 2.888085 2.134438 1.008668 2.129244 43 H 2.163400 1.086976 2.171255 2.861373 4.161918 44 H 1.086533 2.143750 3.373649 4.644532 5.609825 45 H 2.159721 3.413957 3.854905 5.217397 5.628156 46 H 3.423370 3.935742 3.430368 4.433970 4.213519 47 H 5.927322 5.573494 4.310622 4.198873 3.034065 48 H 5.529573 5.381952 4.217482 4.384036 3.356755 11 12 13 14 15 11 C 0.000000 12 N 1.496306 0.000000 13 C 2.615194 1.485995 0.000000 14 H 3.052105 2.110825 1.103185 0.000000 15 C 3.904515 2.510957 1.539834 2.136055 0.000000 16 O 4.866208 3.595091 2.405098 2.905857 1.225839 17 N 4.286049 2.795079 2.463825 2.912666 1.362979 18 C 5.712149 4.232256 3.825837 4.211404 2.441894 19 H 6.314751 4.828959 4.387743 4.519763 3.109432 20 H 6.014607 4.608258 4.495042 5.012716 3.214829 21 H 6.155424 4.698018 4.018978 4.458464 2.487478 22 C 3.815828 2.466310 2.808153 3.065326 2.458258 23 C 2.408459 1.368228 2.455787 2.822362 2.911732 24 O 2.693798 2.291129 3.588371 3.851871 4.134617 25 H 4.462773 3.245174 3.791159 4.146457 3.300858 26 H 4.333488 3.080091 3.255039 3.127011 3.011472 27 H 1.096919 2.090454 3.268608 3.408860 4.547761 28 C 1.533411 2.509435 3.728738 4.412159 4.735809 29 C 2.552047 3.214304 4.077130 4.956423 4.893531 30 C 3.796324 4.455300 5.383997 6.296280 6.043686 31 C 4.300980 5.067645 6.232875 7.065493 6.911476 32 C 3.846642 4.707321 6.056701 6.742694 6.842058 33 C 2.535380 3.480381 4.874344 5.455288 5.800725 34 H 2.710878 3.605427 5.057207 5.453150 6.021820 35 H 4.716791 5.564148 6.972822 7.598207 7.733871 36 O 5.657146 6.373555 7.479655 8.361047 8.052521 37 C 6.026717 6.611701 7.494849 8.462870 7.953349 38 O 5.022688 5.563299 6.290435 7.269327 6.795185 39 H 6.603233 6.979870 7.823306 8.841847 8.078137 40 H 6.776217 7.477847 8.311481 9.258233 8.843273 41 H 2.777613 3.203248 3.665977 4.592276 4.445034 42 H 2.825100 4.221924 4.864051 4.966575 6.355850 43 H 5.392833 6.581693 6.738446 6.687098 8.219864 44 H 7.058794 7.954859 7.673657 7.578609 8.995141 45 H 7.105857 7.579738 6.877537 6.814767 7.921166 46 H 5.519383 5.615399 4.683503 4.739382 5.544213 47 H 3.384669 2.894367 2.165546 3.040576 2.666340 48 H 4.018241 3.428472 2.135351 2.366576 2.735968 16 17 18 19 20 16 O 0.000000 17 N 2.281926 0.000000 18 C 2.779695 1.456016 0.000000 19 H 3.446294 2.113774 1.098304 0.000000 20 H 3.612417 2.102316 1.096287 1.782167 0.000000 21 H 2.307594 2.071726 1.089481 1.783627 1.789228 22 C 3.595616 1.451360 2.485631 2.781677 2.767940 23 C 4.127350 2.512897 3.815626 4.263702 4.026262 24 O 5.348527 3.610905 4.773223 5.134648 4.807005 25 H 4.343009 2.083871 2.610632 2.897208 2.453523 26 H 4.083598 2.120664 2.930055 2.810088 3.376572 27 H 5.607638 4.736612 6.157592 6.616503 6.451752 28 C 5.630960 4.977327 6.275606 7.020951 6.337391 29 C 5.545252 5.310252 6.486527 7.376064 6.505665 30 C 6.651890 6.323441 7.366499 8.302735 7.211564 31 C 7.663108 6.977789 8.005860 8.876689 7.739010 32 C 7.760885 6.771671 7.874809 8.624656 7.634845 33 C 6.794034 5.783178 7.011811 7.688910 6.926950 34 H 7.114503 5.878394 7.121725 7.665350 7.067201 35 H 8.702987 7.541460 8.596216 9.289464 8.285764 36 O 8.718880 8.098150 9.012902 9.927063 8.647013 37 C 8.434217 8.141843 8.976681 9.971716 8.634643 38 O 7.208951 7.151365 8.057818 9.066295 7.854860 39 H 8.507786 8.160946 8.836792 9.851434 8.386390 40 H 9.270873 9.120664 9.982261 10.986678 9.674850 41 H 4.903663 5.103604 6.254647 7.175792 6.394091 42 H 7.104835 6.981662 8.427430 8.981182 8.810773 43 H 8.670328 9.131786 10.542091 11.082199 11.074066 44 H 9.127038 10.130940 11.430278 11.970049 12.088306 45 H 7.745088 9.207382 10.331960 10.873492 11.080668 46 H 5.280689 6.870493 7.918021 8.489333 8.678638 47 H 2.703674 3.830487 4.890500 5.721742 5.404533 48 H 2.574580 4.074054 5.107951 5.678397 5.902076 21 22 23 24 25 21 H 0.000000 22 C 3.386778 0.000000 23 C 4.560102 1.523913 0.000000 24 O 5.617151 2.375293 1.225845 0.000000 25 H 3.628612 1.094097 2.106924 2.531916 0.000000 26 H 3.849039 1.102932 2.139742 2.766237 1.760124 27 H 6.734256 3.963812 2.495990 2.374980 4.564919 28 C 6.709572 4.521821 3.125016 3.118293 4.875550 29 C 6.725799 5.203580 4.027909 4.265898 5.530121 30 C 7.609595 6.181186 5.054990 5.102176 6.312747 31 C 8.398183 6.576206 5.380454 5.105329 6.551176 32 C 8.420004 6.102110 4.801001 4.259640 6.058244 33 C 7.588989 5.045798 3.624996 3.119759 5.176406 34 H 7.810830 4.916832 3.481710 2.688760 5.035152 35 H 9.216851 6.738599 5.472845 4.736234 6.582804 36 O 9.354237 7.765874 6.659325 6.374675 7.645623 37 C 9.154578 8.064568 7.074707 7.026812 8.004914 38 O 8.157468 7.209036 6.223642 6.373519 7.307558 39 H 8.989431 8.152281 7.327361 7.313482 7.979199 40 H 10.115318 9.069236 8.029674 7.979300 9.056023 41 H 6.331985 5.270698 4.256263 4.764455 5.731082 42 H 8.770054 6.540004 5.130460 5.132316 7.227951 43 H 10.686936 8.942979 7.676937 7.858316 9.761318 44 H 11.355556 10.252363 9.198836 9.636598 11.172958 45 H 10.050549 9.659104 8.899016 9.621641 10.634239 46 H 7.587533 7.488678 6.927150 7.825525 8.457032 47 H 4.687986 4.546782 4.098548 5.117698 5.309728 48 H 4.852881 4.826298 4.576706 5.668713 5.793658 26 27 28 29 30 26 H 0.000000 27 H 4.267839 0.000000 28 C 5.253611 2.130408 0.000000 29 C 6.075903 3.417205 1.412980 0.000000 30 C 7.114075 4.507639 2.382484 1.377458 0.000000 31 C 7.459278 4.725540 2.767886 2.426173 1.394179 32 C 6.858389 3.963323 2.450672 2.851056 2.421509 33 C 5.711604 2.559768 1.396433 2.435965 2.747013 34 H 5.408090 2.283723 2.143111 3.411649 3.830979 35 H 7.430331 4.642370 3.437226 3.935621 3.409751 36 O 8.692004 6.096525 4.124978 3.572379 2.263736 37 C 9.061637 6.675465 4.566144 3.591724 2.240191 38 O 8.199597 5.817860 3.705236 2.476556 1.375709 39 H 9.194458 7.279056 5.171709 4.194638 2.920442 40 H 10.051216 7.416854 5.340577 4.333504 3.032541 41 H 6.137873 3.809740 2.186303 1.084435 2.148695 42 H 6.861214 2.788177 3.236023 3.878908 4.792745 43 H 9.187703 5.494290 5.842924 6.051363 6.852268 44 H 10.486321 7.373990 7.621110 7.537413 8.382975 45 H 9.919759 7.661479 7.809851 7.524412 8.506611 46 H 7.813402 6.245485 6.329087 6.016676 7.152067 47 H 5.243535 4.404744 3.887733 3.459066 4.635342 48 H 5.190892 4.804766 5.009936 4.914323 6.199016 31 32 33 34 35 31 C 0.000000 32 C 1.379468 0.000000 33 C 2.374317 1.407445 0.000000 34 H 3.359849 2.155122 1.084618 0.000000 35 H 2.154406 1.084579 2.181872 2.505752 0.000000 36 O 1.373660 2.481016 3.697956 4.612926 2.807142 37 C 2.239689 3.594852 4.553550 5.580073 4.142307 38 O 2.263650 3.571551 4.107016 5.190267 4.417359 39 H 2.919645 4.196041 5.158578 6.154239 4.672301 40 H 3.031123 4.337455 5.328889 6.344544 4.800633 41 H 3.410009 3.935204 3.427017 4.317430 5.019728 42 H 5.158649 4.739153 3.759491 3.866887 5.439333 43 H 7.406440 7.264965 6.488060 6.680910 7.952298 44 H 9.205410 9.295674 8.521518 8.831461 10.098505 45 H 9.593431 9.840704 8.984618 9.396399 10.791044 46 H 8.344343 8.599018 7.652656 8.097548 9.622981 47 H 5.835768 6.132332 5.259232 5.833241 7.186305 48 H 7.320119 7.420193 6.345223 6.699921 8.433239 36 37 38 39 40 36 O 0.000000 37 C 1.433183 0.000000 38 O 2.320041 1.431220 0.000000 39 H 2.075563 1.098547 2.075538 0.000000 40 H 2.071935 1.094715 2.071212 1.805575 0.000000 41 H 4.410943 4.129401 2.792520 4.666974 4.781475 42 H 6.331579 6.748943 5.834504 7.644278 7.120174 43 H 8.354368 8.504523 7.526460 9.484554 8.583245 44 H 10.072549 9.922433 8.796686 10.838607 9.915873 45 H 10.491643 10.103450 8.794469 10.851886 10.213245 46 H 9.339841 8.922329 7.516709 9.511217 9.258719 47 H 6.876416 6.506385 5.137002 6.836350 7.179945 48 H 8.451135 8.173411 6.799141 8.556711 8.814842 41 42 43 44 45 41 H 0.000000 42 H 4.055438 0.000000 43 H 5.880559 2.841590 0.000000 44 H 7.044417 5.017966 2.485076 0.000000 45 H 6.742372 5.964436 4.314480 2.474635 0.000000 46 H 5.108959 5.401777 5.022709 4.308531 2.478688 47 H 2.562963 5.044451 6.440256 6.991675 5.914940 48 H 4.097158 5.345249 6.344340 6.577953 5.230300 46 47 48 46 H 0.000000 47 H 3.642255 0.000000 48 H 2.822764 1.747789 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.253354 1.613247 0.980438 2 6 0 1.938101 0.544355 0.192026 3 6 0 3.258814 -0.023255 0.267201 4 6 0 4.381994 0.200771 1.080785 5 6 0 5.528244 -0.556327 0.871121 6 6 0 5.578107 -1.536800 -0.140076 7 6 0 4.484507 -1.778995 -0.965052 8 6 0 3.332808 -1.016766 -0.751514 9 7 0 2.117238 -1.025725 -1.412934 10 6 0 1.285242 -0.089003 -0.828519 11 6 0 -0.137541 0.125715 -1.235264 12 7 0 -0.615970 1.440291 -0.704295 13 6 0 0.260374 2.355567 0.071894 14 1 0 0.859738 2.948174 -0.639862 15 6 0 -0.548948 3.360752 0.911947 16 8 0 -0.101829 3.785973 1.971170 17 7 0 -1.744298 3.752774 0.387384 18 6 0 -2.532937 4.776876 1.057643 19 1 0 -2.540220 5.708936 0.476710 20 1 0 -3.566940 4.434773 1.182738 21 1 0 -2.084409 4.965213 2.032487 22 6 0 -2.164898 3.344950 -0.940480 23 6 0 -1.681283 1.968613 -1.381075 24 8 0 -2.249822 1.406156 -2.310108 25 1 0 -3.257790 3.305629 -0.973470 26 1 0 -1.854951 4.076474 -1.705506 27 1 0 -0.211593 0.187209 -2.327952 28 6 0 -1.038860 -1.031804 -0.789032 29 6 0 -0.979477 -1.499811 0.542868 30 6 0 -1.803343 -2.551233 0.879239 31 6 0 -2.656135 -3.151592 -0.045990 32 6 0 -2.726014 -2.717258 -1.353432 33 6 0 -1.899379 -1.634956 -1.708674 34 1 0 -1.955453 -1.235517 -2.715501 35 1 0 -3.393054 -3.183765 -2.070188 36 8 0 -3.334493 -4.186020 0.551281 37 6 0 -2.968440 -4.146073 1.936353 38 8 0 -1.914653 -3.190268 2.092425 39 1 0 -3.836420 -3.837511 2.534857 40 1 0 -2.613261 -5.134001 2.246590 41 1 0 -0.303400 -1.063059 1.269619 42 1 0 1.837459 -1.691818 -2.116820 43 1 0 4.526010 -2.533789 -1.746129 44 1 0 6.487700 -2.114567 -0.279287 45 1 0 6.401767 -0.393038 1.496318 46 1 0 4.353152 0.952671 1.865286 47 1 0 0.720234 1.213013 1.853099 48 1 0 1.953281 2.355031 1.373351 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1658064 0.1516238 0.0967444 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2729.0078221351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/385260/Gau-25353.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000612 0.000010 -0.004314 Ang= -0.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -1314.94058479 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 -0.000074899 0.000099824 0.000054858 2 6 -0.000053352 -0.000149959 -0.000118962 3 6 -0.000003130 -0.000029608 0.000181374 4 6 -0.000019868 -0.000015651 -0.000056535 5 6 0.000016391 -0.000006326 0.000010540 6 6 -0.000009452 -0.000006210 -0.000009554 7 6 0.000008426 -0.000008799 0.000031633 8 6 0.000100654 0.000071451 -0.000128516 9 7 -0.000072117 -0.000035661 0.000244296 10 6 0.000035549 0.000158001 -0.000151062 11 6 0.000012495 0.000019553 -0.000086302 12 7 0.000036611 0.000073136 0.000078770 13 6 0.000022633 -0.000149772 0.000039497 14 1 -0.000000458 -0.000016895 -0.000002753 15 6 -0.000050757 0.000010989 -0.000000341 16 8 0.000026795 -0.000006766 -0.000014043 17 7 -0.000013187 0.000039393 0.000054160 18 6 0.000004287 0.000015237 -0.000058005 19 1 0.000017079 0.000018575 -0.000011952 20 1 0.000020720 -0.000013852 0.000010257 21 1 -0.000000444 -0.000003535 0.000004383 22 6 0.000014488 -0.000032323 -0.000020588 23 6 -0.000000527 0.000035226 -0.000034810 24 8 -0.000002987 -0.000004351 0.000025213 25 1 0.000017537 -0.000007648 -0.000004046 26 1 0.000017884 0.000000745 0.000008133 27 1 -0.000009252 -0.000005479 -0.000002845 28 6 -0.000082848 -0.000031754 0.000031718 29 6 0.000009376 0.000003214 -0.000016651 30 6 -0.000015220 0.000030108 -0.000058098 31 6 -0.000014302 -0.000011414 -0.000069481 32 6 -0.000011600 -0.000003666 -0.000025513 33 6 0.000070702 0.000003253 0.000014721 34 1 -0.000012266 0.000003589 -0.000020961 35 1 0.000001485 0.000007805 0.000007196 36 8 0.000037495 -0.000007209 0.000122982 37 6 -0.000036184 -0.000002212 -0.000028107 38 8 0.000053294 -0.000027011 0.000101452 39 1 -0.000012878 -0.000004826 -0.000041456 40 1 -0.000019499 0.000017863 -0.000031709 41 1 -0.000004714 0.000000817 -0.000009106 42 1 -0.000003357 -0.000048936 -0.000051337 43 1 -0.000004148 0.000004191 0.000000425 44 1 -0.000005277 0.000000510 0.000003797 45 1 -0.000005238 -0.000008360 0.000005419 46 1 -0.000001170 0.000004558 0.000012506 47 1 0.000025929 -0.000007328 0.000011437 48 1 -0.000010701 0.000027511 -0.000002037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244296 RMS 0.000051259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167229 RMS 0.000021328 Search for a local minimum. Step number 27 out of a maximum of 288 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 21 22 23 24 25 26 27 DE= 4.11D-06 DEPred=-1.79D-06 R=-2.30D+00 Trust test=-2.30D+00 RLast= 5.29D-02 DXMaxT set to 3.75D-01 ITU= -1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00059 0.00122 0.00239 0.00257 0.00602 Eigenvalues --- 0.00783 0.01099 0.01284 0.01385 0.01596 Eigenvalues --- 0.01846 0.01910 0.02243 0.02533 0.02550 Eigenvalues --- 0.02691 0.02727 0.02769 0.02810 0.02813 Eigenvalues --- 0.02814 0.02820 0.02824 0.02830 0.02863 Eigenvalues --- 0.02865 0.02866 0.02868 0.02880 0.02945 Eigenvalues --- 0.03073 0.03115 0.03621 0.03914 0.04240 Eigenvalues --- 0.04988 0.05671 0.05713 0.06153 0.06280 Eigenvalues --- 0.06626 0.06816 0.07019 0.07450 0.07552 Eigenvalues --- 0.07822 0.09286 0.09962 0.10081 0.10367 Eigenvalues --- 0.11794 0.11918 0.12055 0.15622 0.15818 Eigenvalues --- 0.15901 0.15979 0.15999 0.16000 0.16001 Eigenvalues --- 0.16010 0.16019 0.16089 0.16328 0.18134 Eigenvalues --- 0.19562 0.19850 0.20734 0.21587 0.22010 Eigenvalues --- 0.22421 0.22605 0.22764 0.23295 0.23623 Eigenvalues --- 0.23708 0.23799 0.24493 0.24577 0.24693 Eigenvalues --- 0.24876 0.24945 0.25158 0.25690 0.28036 Eigenvalues --- 0.28381 0.28729 0.29975 0.30435 0.30599 Eigenvalues --- 0.31584 0.31641 0.31754 0.31839 0.31887 Eigenvalues --- 0.32099 0.32142 0.32184 0.32229 0.32503 Eigenvalues --- 0.32665 0.32865 0.33250 0.33267 0.33321 Eigenvalues --- 0.33356 0.33388 0.33459 0.33522 0.34136 Eigenvalues --- 0.35863 0.37212 0.37778 0.38133 0.39586 Eigenvalues --- 0.41279 0.44409 0.45877 0.48523 0.48910 Eigenvalues --- 0.50015 0.50661 0.51071 0.51301 0.52798 Eigenvalues --- 0.53047 0.54428 0.55831 0.55883 0.56063 Eigenvalues --- 0.56874 0.57036 0.57361 0.58974 0.62830 Eigenvalues --- 0.73816 0.99536 1.00108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-4.36145929D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.28520 -1.37769 -0.24374 0.32904 0.00719 Iteration 1 RMS(Cart)= 0.00620113 RMS(Int)= 0.00002989 Iteration 2 RMS(Cart)= 0.00003848 RMS(Int)= 0.00000790 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82386 -0.00003 0.00002 -0.00005 -0.00004 2.82383 R2 2.90459 -0.00003 0.00042 -0.00007 0.00035 2.90494 R3 2.07521 -0.00001 -0.00005 0.00005 0.00000 2.07521 R4 2.06536 -0.00001 -0.00004 0.00001 -0.00003 2.06533 R5 2.72023 0.00004 -0.00001 0.00002 0.00001 2.72024 R6 2.58339 -0.00008 -0.00018 0.00009 -0.00009 2.58330 R7 2.65481 -0.00001 -0.00001 0.00000 -0.00001 2.65479 R8 2.69266 -0.00009 -0.00015 -0.00002 -0.00017 2.69248 R9 2.62600 0.00001 -0.00001 -0.00001 -0.00002 2.62598 R10 2.05418 0.00000 -0.00002 0.00003 0.00001 2.05419 R11 2.66333 -0.00001 0.00000 0.00000 0.00000 2.66333 R12 2.05327 0.00000 0.00000 0.00001 0.00001 2.05328 R13 2.62883 0.00000 -0.00002 0.00000 -0.00001 2.62881 R14 2.05325 0.00000 -0.00001 0.00002 0.00001 2.05326 R15 2.64089 0.00002 -0.00004 0.00001 -0.00003 2.64086 R16 2.05409 0.00000 0.00000 0.00001 0.00001 2.05409 R17 2.61518 0.00008 0.00031 -0.00003 0.00028 2.61546 R18 2.61248 0.00017 0.00013 -0.00001 0.00012 2.61260 R19 1.90611 -0.00001 -0.00006 0.00013 0.00008 1.90618 R20 2.82567 0.00000 0.00010 -0.00010 -0.00001 2.82566 R21 2.82761 -0.00006 -0.00043 0.00000 -0.00043 2.82718 R22 2.07288 0.00001 -0.00003 0.00004 0.00000 2.07288 R23 2.89773 -0.00001 0.00042 0.00001 0.00043 2.89816 R24 2.80812 -0.00004 -0.00028 -0.00002 -0.00029 2.80784 R25 2.58558 0.00000 -0.00048 -0.00002 -0.00050 2.58507 R26 2.08472 0.00002 -0.00002 0.00004 0.00003 2.08475 R27 2.90986 0.00002 0.00018 -0.00003 0.00016 2.91002 R28 2.31650 0.00002 0.00021 -0.00011 0.00009 2.31659 R29 2.57566 -0.00003 -0.00010 0.00003 -0.00007 2.57559 R30 2.75147 0.00005 0.00010 0.00002 0.00012 2.75159 R31 2.74267 0.00000 0.00015 0.00008 0.00022 2.74290 R32 2.07549 0.00000 -0.00001 0.00003 0.00002 2.07551 R33 2.07168 -0.00002 -0.00005 0.00000 -0.00006 2.07163 R34 2.05882 -0.00001 -0.00004 0.00006 0.00002 2.05884 R35 2.87978 0.00001 0.00026 -0.00001 0.00025 2.88003 R36 2.06754 -0.00002 -0.00028 0.00001 -0.00026 2.06728 R37 2.08424 0.00000 0.00011 0.00001 0.00012 2.08436 R38 2.31651 0.00002 0.00025 -0.00007 0.00018 2.31669 R39 2.67015 0.00001 -0.00009 -0.00001 -0.00010 2.67005 R40 2.63888 -0.00006 0.00013 0.00002 0.00015 2.63903 R41 2.60302 0.00000 0.00009 0.00000 0.00009 2.60311 R42 2.04929 0.00000 -0.00006 0.00002 -0.00004 2.04925 R43 2.63462 0.00001 -0.00013 0.00007 -0.00006 2.63456 R44 2.59971 0.00002 0.00024 0.00005 0.00030 2.60001 R45 2.60682 -0.00001 0.00013 -0.00003 0.00010 2.60692 R46 2.59584 0.00004 0.00013 0.00009 0.00022 2.59606 R47 2.65968 -0.00001 -0.00023 0.00002 -0.00021 2.65948 R48 2.04956 0.00000 0.00002 0.00001 0.00003 2.04958 R49 2.04963 0.00001 -0.00006 0.00004 -0.00002 2.04961 R50 2.70832 -0.00002 -0.00005 -0.00008 -0.00014 2.70819 R51 2.70461 0.00001 -0.00013 -0.00003 -0.00017 2.70444 R52 2.07595 0.00002 0.00030 0.00015 0.00045 2.07641 R53 2.06871 -0.00003 -0.00036 -0.00013 -0.00049 2.06822 A1 1.90670 -0.00003 -0.00008 -0.00007 -0.00014 1.90656 A2 1.96170 0.00001 0.00041 -0.00020 0.00020 1.96191 A3 1.96243 0.00000 0.00015 -0.00005 0.00010 1.96252 A4 1.90934 0.00004 -0.00015 0.00020 0.00006 1.90939 A5 1.87386 -0.00001 -0.00024 0.00013 -0.00011 1.87375 A6 1.84687 -0.00002 -0.00012 0.00001 -0.00011 1.84675 A7 2.31166 -0.00002 0.00000 0.00002 0.00002 2.31168 A8 2.10184 0.00000 -0.00003 0.00000 -0.00003 2.10181 A9 1.86969 0.00002 0.00002 -0.00002 0.00001 1.86969 A10 2.34744 -0.00006 -0.00006 -0.00002 -0.00008 2.34737 A11 1.86006 0.00003 0.00007 -0.00003 0.00004 1.86010 A12 2.07568 0.00003 -0.00001 0.00005 0.00004 2.07572 A13 2.07741 -0.00001 -0.00001 -0.00002 -0.00003 2.07737 A14 2.10254 0.00000 -0.00001 0.00003 0.00001 2.10255 A15 2.10323 0.00000 0.00002 0.00000 0.00002 2.10325 A16 2.11351 -0.00001 0.00001 -0.00001 0.00000 2.11351 A17 2.08800 0.00001 0.00004 -0.00002 0.00002 2.08802 A18 2.08167 0.00000 -0.00006 0.00004 -0.00002 2.08165 A19 2.11624 0.00000 -0.00004 0.00003 -0.00001 2.11622 A20 2.08458 0.00000 -0.00004 0.00002 -0.00002 2.08455 A21 2.08237 0.00000 0.00008 -0.00005 0.00003 2.08241 A22 2.05137 0.00000 0.00000 -0.00002 -0.00002 2.05135 A23 2.11416 0.00000 0.00004 -0.00001 0.00004 2.11420 A24 2.11765 0.00000 -0.00004 0.00002 -0.00002 2.11763 A25 2.13216 -0.00001 0.00005 -0.00003 0.00003 2.13218 A26 1.87612 0.00002 -0.00002 0.00007 0.00005 1.87617 A27 2.27485 -0.00001 -0.00003 -0.00004 -0.00007 2.27478 A28 1.89884 -0.00005 -0.00015 -0.00003 -0.00018 1.89866 A29 2.19129 0.00004 -0.00004 -0.00002 -0.00005 2.19124 A30 2.18403 0.00002 -0.00008 0.00008 0.00001 2.18405 A31 1.91994 -0.00001 0.00007 0.00000 0.00008 1.92001 A32 2.20303 0.00001 -0.00025 -0.00010 -0.00034 2.20269 A33 2.15910 0.00000 0.00012 0.00010 0.00022 2.15932 A34 1.91120 -0.00002 -0.00022 -0.00006 -0.00027 1.91093 A35 1.92118 0.00000 0.00008 -0.00005 0.00003 1.92121 A36 1.95167 0.00000 0.00020 0.00009 0.00028 1.95195 A37 1.85735 0.00000 -0.00018 -0.00013 -0.00031 1.85704 A38 1.95194 0.00003 0.00024 0.00012 0.00036 1.95230 A39 1.86766 -0.00001 -0.00014 0.00003 -0.00011 1.86755 A40 2.13876 0.00000 0.00045 0.00013 0.00060 2.13936 A41 1.99618 0.00001 0.00082 -0.00006 0.00075 1.99693 A42 2.07112 -0.00002 0.00043 -0.00008 0.00036 2.07147 A43 1.97390 0.00000 0.00041 -0.00009 0.00033 1.97422 A44 1.86482 0.00001 -0.00034 0.00008 -0.00026 1.86457 A45 1.90958 -0.00002 0.00002 0.00007 0.00008 1.90966 A46 1.89048 0.00001 -0.00013 0.00014 0.00001 1.89050 A47 1.95743 0.00000 0.00002 -0.00017 -0.00015 1.95728 A48 1.86175 0.00000 -0.00002 -0.00002 -0.00004 1.86171 A49 2.10149 -0.00002 0.00007 0.00009 0.00016 2.10165 A50 2.02500 0.00002 -0.00019 -0.00013 -0.00032 2.02468 A51 2.15636 -0.00001 0.00012 0.00006 0.00018 2.15654 A52 2.09458 -0.00002 -0.00014 -0.00002 -0.00016 2.09442 A53 2.12404 -0.00003 -0.00120 -0.00028 -0.00148 2.12256 A54 2.05087 0.00004 0.00079 0.00010 0.00089 2.05176 A55 1.93585 0.00004 0.00015 0.00010 0.00025 1.93610 A56 1.92187 -0.00002 0.00003 -0.00010 -0.00007 1.92181 A57 1.88652 -0.00001 -0.00019 0.00004 -0.00016 1.88636 A58 1.89539 0.00000 0.00002 0.00005 0.00007 1.89546 A59 1.90637 -0.00001 -0.00003 -0.00010 -0.00014 1.90623 A60 1.91787 0.00001 0.00003 0.00001 0.00004 1.91790 A61 2.01123 0.00000 -0.00115 -0.00027 -0.00143 2.00980 A62 1.90410 -0.00001 0.00014 0.00011 0.00026 1.90436 A63 1.94636 0.00000 0.00018 -0.00019 -0.00001 1.94636 A64 1.85024 0.00000 0.00037 0.00023 0.00061 1.85085 A65 1.88525 0.00000 0.00023 0.00006 0.00029 1.88555 A66 1.85838 0.00000 0.00034 0.00011 0.00045 1.85882 A67 2.04073 0.00001 -0.00051 -0.00018 -0.00070 2.04003 A68 2.16375 -0.00003 0.00021 -0.00020 0.00001 2.16376 A69 2.07868 0.00002 0.00029 0.00038 0.00068 2.07936 A70 2.09397 -0.00002 -0.00011 0.00026 0.00015 2.09412 A71 2.09048 0.00000 0.00007 -0.00022 -0.00015 2.09033 A72 2.09857 0.00002 0.00005 -0.00004 0.00001 2.09858 A73 2.04639 -0.00001 -0.00006 0.00002 -0.00004 2.04635 A74 2.12294 0.00000 0.00005 0.00002 0.00008 2.12302 A75 2.11373 0.00001 0.00000 -0.00005 -0.00004 2.11368 A76 2.13233 -0.00002 0.00005 -0.00001 0.00004 2.13237 A77 2.23738 0.00002 0.00005 0.00010 0.00017 2.23755 A78 1.91316 0.00000 -0.00014 -0.00011 -0.00027 1.91289 A79 2.12279 0.00001 -0.00007 0.00000 -0.00006 2.12273 A80 1.91537 0.00000 -0.00013 -0.00005 -0.00020 1.91516 A81 2.24488 -0.00001 0.00017 0.00004 0.00023 2.24511 A82 2.03934 0.00000 0.00008 -0.00003 0.00005 2.03939 A83 2.12009 -0.00001 -0.00004 0.00000 -0.00004 2.12004 A84 2.12372 0.00001 -0.00004 0.00003 0.00000 2.12372 A85 2.12686 0.00000 -0.00006 0.00005 -0.00001 2.12685 A86 2.07616 0.00000 -0.00021 0.00003 -0.00018 2.07598 A87 2.07960 0.00000 0.00026 -0.00008 0.00018 2.07978 A88 1.84740 -0.00002 -0.00081 -0.00037 -0.00124 1.84616 A89 1.88816 0.00002 -0.00033 -0.00011 -0.00050 1.88765 A90 1.90980 0.00000 0.00004 -0.00007 -0.00001 1.90979 A91 1.90879 -0.00001 0.00001 -0.00005 -0.00002 1.90877 A92 1.91215 0.00000 0.00002 0.00006 0.00009 1.91224 A93 1.91016 -0.00001 0.00002 -0.00002 0.00001 1.91017 A94 1.93418 0.00001 0.00023 0.00018 0.00041 1.93458 A95 1.84795 -0.00001 -0.00084 -0.00034 -0.00124 1.84671 D1 2.58518 -0.00002 -0.00002 -0.00025 -0.00027 2.58491 D2 -0.55249 -0.00004 -0.00009 -0.00049 -0.00058 -0.55308 D3 -1.57525 0.00002 0.00001 -0.00017 -0.00016 -1.57541 D4 1.57026 0.00000 -0.00006 -0.00041 -0.00048 1.56978 D5 0.50667 0.00001 0.00024 -0.00034 -0.00010 0.50656 D6 -2.63101 -0.00001 0.00017 -0.00058 -0.00041 -2.63142 D7 0.84681 0.00004 -0.00110 0.00016 -0.00094 0.84587 D8 -1.23161 0.00002 -0.00096 -0.00002 -0.00098 -1.23259 D9 3.04237 0.00003 -0.00076 -0.00007 -0.00083 3.04154 D10 -1.30730 0.00002 -0.00146 0.00033 -0.00114 -1.30844 D11 2.89746 0.00000 -0.00132 0.00015 -0.00117 2.89629 D12 0.88826 0.00001 -0.00112 0.00009 -0.00103 0.88723 D13 2.97948 0.00003 -0.00112 0.00014 -0.00097 2.97850 D14 0.90105 0.00000 -0.00097 -0.00004 -0.00101 0.90004 D15 -1.10815 0.00001 -0.00078 -0.00009 -0.00086 -1.10901 D16 -0.00337 -0.00003 0.00035 -0.00030 0.00006 -0.00332 D17 3.13956 -0.00001 -0.00019 -0.00003 -0.00021 3.13934 D18 3.13468 -0.00002 0.00042 -0.00008 0.00034 3.13502 D19 -0.00557 0.00000 -0.00012 0.00019 0.00007 -0.00550 D20 3.13431 0.00002 -0.00003 -0.00001 -0.00004 3.13427 D21 -0.05687 0.00002 -0.00115 0.00017 -0.00098 -0.05785 D22 -0.00426 0.00000 -0.00008 -0.00020 -0.00028 -0.00454 D23 3.08775 0.00001 -0.00121 -0.00002 -0.00122 3.08652 D24 3.13860 0.00002 -0.00074 0.00031 -0.00043 3.13817 D25 0.00120 0.00002 -0.00061 0.00024 -0.00037 0.00083 D26 -0.00446 0.00000 -0.00015 0.00002 -0.00014 -0.00459 D27 3.14133 0.00000 -0.00002 -0.00006 -0.00007 3.14125 D28 -3.13877 -0.00001 0.00059 -0.00023 0.00036 -3.13840 D29 0.01323 -0.00001 0.00028 -0.00012 0.00016 0.01339 D30 0.00392 0.00001 0.00016 -0.00001 0.00014 0.00406 D31 -3.12727 0.00001 -0.00016 0.00010 -0.00006 -3.12733 D32 0.00129 0.00000 0.00007 -0.00002 0.00005 0.00135 D33 -3.13885 0.00000 0.00017 -0.00007 0.00010 -3.13875 D34 3.13869 0.00000 -0.00006 0.00005 -0.00001 3.13868 D35 -0.00145 0.00000 0.00003 0.00000 0.00003 -0.00142 D36 0.00271 0.00000 0.00001 0.00002 0.00003 0.00274 D37 -3.13966 0.00000 0.00000 0.00003 0.00004 -3.13963 D38 -3.14033 0.00000 -0.00008 0.00007 -0.00001 -3.14034 D39 0.00048 0.00000 -0.00009 0.00009 0.00000 0.00048 D40 -0.00327 0.00000 -0.00001 -0.00001 -0.00002 -0.00329 D41 3.13864 0.00000 -0.00012 0.00001 -0.00010 3.13853 D42 3.13910 0.00000 0.00000 -0.00003 -0.00003 3.13907 D43 -0.00218 0.00000 -0.00011 -0.00001 -0.00011 -0.00229 D44 -0.00003 -0.00001 -0.00007 0.00001 -0.00006 -0.00009 D45 3.12855 -0.00001 0.00032 -0.00014 0.00019 3.12873 D46 3.14125 0.00000 0.00003 -0.00001 0.00002 3.14127 D47 -0.01336 -0.00001 0.00043 -0.00016 0.00027 -0.01309 D48 -0.01605 0.00001 -0.00033 0.00000 -0.00033 -0.01638 D49 -3.01935 -0.00003 0.00154 -0.00024 0.00130 -3.01805 D50 3.13709 0.00001 -0.00068 0.00013 -0.00056 3.13654 D51 0.13379 -0.00002 0.00119 -0.00011 0.00108 0.13487 D52 0.01285 -0.00001 0.00026 0.00013 0.00039 0.01324 D53 -3.08066 -0.00002 0.00137 -0.00004 0.00132 -3.07934 D54 3.01686 0.00003 -0.00160 0.00036 -0.00124 3.01562 D55 -0.07664 0.00002 -0.00050 0.00019 -0.00031 -0.07695 D56 0.34139 0.00000 0.00345 0.00040 0.00385 0.34525 D57 2.37749 -0.00001 0.00316 0.00017 0.00333 2.38082 D58 -1.83216 -0.00003 0.00316 0.00022 0.00339 -1.82877 D59 -2.85622 0.00001 0.00218 0.00060 0.00278 -2.85344 D60 -0.82012 0.00000 0.00188 0.00037 0.00226 -0.81786 D61 1.25342 -0.00002 0.00189 0.00043 0.00231 1.25573 D62 0.02500 0.00001 -0.00465 -0.00068 -0.00532 0.01968 D63 2.74836 -0.00001 -0.00009 -0.00073 -0.00082 2.74755 D64 -2.05102 0.00001 -0.00453 -0.00050 -0.00503 -2.05605 D65 0.67235 -0.00001 0.00003 -0.00055 -0.00053 0.67182 D66 2.19840 0.00001 -0.00439 -0.00052 -0.00490 2.19349 D67 -1.36143 -0.00001 0.00017 -0.00057 -0.00040 -1.36183 D68 0.85172 0.00001 -0.00511 0.00047 -0.00464 0.84708 D69 -2.27042 0.00002 -0.00590 0.00062 -0.00527 -2.27570 D70 -1.29894 0.00001 -0.00515 0.00039 -0.00476 -1.30370 D71 1.86210 0.00002 -0.00594 0.00055 -0.00539 1.85671 D72 2.95673 0.00000 -0.00499 0.00047 -0.00452 2.95221 D73 -0.16542 0.00001 -0.00577 0.00063 -0.00515 -0.17056 D74 -0.61775 -0.00003 0.00379 0.00041 0.00419 -0.61356 D75 1.44579 -0.00001 0.00353 0.00055 0.00408 1.44987 D76 -2.78743 0.00000 0.00343 0.00052 0.00395 -2.78348 D77 2.95908 -0.00002 -0.00104 0.00046 -0.00059 2.95850 D78 -1.26056 0.00001 -0.00130 0.00060 -0.00070 -1.26126 D79 0.78941 0.00001 -0.00139 0.00057 -0.00083 0.78858 D80 -3.08134 0.00002 0.00097 0.00047 0.00144 -3.07990 D81 0.05243 0.00001 -0.00032 0.00006 -0.00027 0.05217 D82 -0.34060 0.00000 0.00533 0.00048 0.00581 -0.33479 D83 2.79317 -0.00001 0.00404 0.00006 0.00411 2.79728 D84 0.40673 0.00001 -0.00018 -0.00073 -0.00091 0.40582 D85 -2.76189 -0.00001 0.00019 -0.00020 -0.00002 -2.76191 D86 2.61171 0.00000 0.00038 -0.00092 -0.00053 2.61118 D87 -0.55690 -0.00002 0.00075 -0.00039 0.00036 -0.55655 D88 -1.60444 0.00001 0.00022 -0.00085 -0.00063 -1.60507 D89 1.51013 -0.00001 0.00059 -0.00032 0.00027 1.51040 D90 -3.05954 0.00001 -0.00071 0.00049 -0.00023 -3.05977 D91 -0.09946 0.00000 -0.00420 -0.00078 -0.00497 -0.10444 D92 0.05409 -0.00001 -0.00033 0.00104 0.00070 0.05479 D93 3.01417 -0.00002 -0.00382 -0.00023 -0.00405 3.01012 D94 1.91758 -0.00001 0.00007 -0.00255 -0.00249 1.91509 D95 -2.26708 0.00000 0.00021 -0.00249 -0.00228 -2.26936 D96 -0.17187 -0.00002 0.00014 -0.00251 -0.00238 -0.17424 D97 -1.04997 0.00000 0.00361 -0.00130 0.00231 -1.04767 D98 1.04855 0.00001 0.00375 -0.00124 0.00252 1.05107 D99 -3.13942 0.00000 0.00368 -0.00126 0.00242 -3.13700 D100 0.56301 0.00001 0.00801 0.00181 0.00983 0.57283 D101 2.64115 0.00001 0.00784 0.00202 0.00985 2.65101 D102 -1.59420 0.00001 0.00845 0.00211 0.01056 -1.58365 D103 -2.75575 0.00000 0.00452 0.00057 0.00509 -2.75066 D104 -0.67760 0.00000 0.00435 0.00077 0.00512 -0.67249 D105 1.37022 0.00000 0.00496 0.00086 0.00582 1.37605 D106 -0.33096 -0.00002 -0.00844 -0.00161 -0.01005 -0.34101 D107 2.81806 -0.00001 -0.00721 -0.00121 -0.00843 2.80963 D108 -2.43871 -0.00001 -0.00818 -0.00175 -0.00993 -2.44864 D109 0.71030 0.00000 -0.00695 -0.00136 -0.00831 0.70199 D110 1.85820 -0.00002 -0.00885 -0.00201 -0.01087 1.84733 D111 -1.27597 0.00000 -0.00763 -0.00162 -0.00925 -1.28522 D112 -3.12987 0.00001 -0.00122 0.00013 -0.00108 -3.13095 D113 -0.00503 0.00001 -0.00177 0.00005 -0.00172 -0.00676 D114 -0.00781 0.00000 -0.00043 -0.00002 -0.00045 -0.00826 D115 3.11702 0.00000 -0.00098 -0.00011 -0.00109 3.11593 D116 3.11929 -0.00001 0.00090 -0.00010 0.00080 3.12010 D117 -0.05884 -0.00001 0.00069 -0.00012 0.00057 -0.05827 D118 -0.00280 0.00000 0.00011 0.00006 0.00017 -0.00263 D119 3.10225 -0.00001 -0.00010 0.00004 -0.00006 3.10219 D120 0.01239 0.00000 0.00041 -0.00003 0.00038 0.01277 D121 3.12443 -0.00001 -0.00151 -0.00069 -0.00220 3.12223 D122 -3.11254 0.00000 0.00096 0.00005 0.00101 -3.11153 D123 -0.00050 -0.00001 -0.00096 -0.00061 -0.00157 -0.00207 D124 -0.00635 0.00000 -0.00007 0.00006 -0.00001 -0.00636 D125 3.11865 -0.00001 -0.00155 -0.00050 -0.00205 3.11660 D126 -3.12329 0.00000 0.00153 0.00060 0.00214 -3.12115 D127 0.00171 0.00000 0.00005 0.00004 0.00010 0.00181 D128 3.07608 -0.00002 -0.00638 -0.00288 -0.00926 3.06682 D129 -0.09207 -0.00003 -0.00811 -0.00347 -0.01158 -0.10364 D130 -0.00449 0.00000 -0.00025 -0.00003 -0.00028 -0.00477 D131 -3.13756 0.00000 -0.00063 -0.00013 -0.00076 -3.13833 D132 -3.12610 0.00001 0.00153 0.00065 0.00218 -3.12391 D133 0.02402 0.00000 0.00116 0.00055 0.00170 0.02572 D134 0.08928 0.00003 0.00801 0.00340 0.01141 0.10069 D135 -3.07040 0.00002 0.00640 0.00279 0.00918 -3.06122 D136 0.00892 0.00000 0.00023 -0.00003 0.00020 0.00911 D137 -3.09606 0.00001 0.00045 -0.00001 0.00044 -3.09563 D138 -3.14122 0.00000 0.00061 0.00007 0.00068 -3.14054 D139 0.03699 0.00001 0.00083 0.00009 0.00092 0.03791 D140 -0.14538 -0.00005 -0.01299 -0.00553 -0.01852 -0.16390 D141 1.93686 -0.00004 -0.01313 -0.00556 -0.01871 1.91816 D142 -2.22466 -0.00004 -0.01282 -0.00541 -0.01823 -2.24288 D143 0.14640 0.00005 0.01302 0.00556 0.01858 0.16497 D144 -1.93437 0.00004 0.01315 0.00567 0.01883 -1.91554 D145 2.22480 0.00004 0.01284 0.00542 0.01826 2.24306 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.044056 0.001800 NO RMS Displacement 0.006207 0.001200 NO Predicted change in Energy=-1.985803D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044634 1.629060 0.556596 2 6 0 0.004022 0.751161 1.764847 3 6 0 1.092874 0.278596 2.579229 4 6 0 2.487060 0.449664 2.554747 5 6 0 3.259533 -0.169462 3.529931 6 6 0 2.666838 -0.961499 4.533784 7 6 0 1.289965 -1.154015 4.582177 8 6 0 0.515468 -0.529591 3.600745 9 7 0 -0.852472 -0.550608 3.391280 10 6 0 -1.146332 0.232023 2.290138 11 6 0 -2.536904 0.504709 1.812852 12 7 0 -2.490233 1.027218 0.411760 13 6 0 -1.218074 1.196160 -0.337109 14 1 0 -0.942585 0.222542 -0.776683 15 6 0 -1.361166 2.185142 -1.508767 16 8 0 -0.404459 2.860522 -1.871228 17 7 0 -2.583145 2.225269 -2.111075 18 6 0 -2.786180 3.053191 -3.291537 19 1 0 -2.917918 2.432605 -4.188092 20 1 0 -3.677836 3.678218 -3.164764 21 1 0 -1.906588 3.683566 -3.417778 22 6 0 -3.638427 1.294944 -1.753773 23 6 0 -3.650003 0.858176 -0.293700 24 8 0 -4.673568 0.374314 0.176532 25 1 0 -4.608540 1.766553 -1.936013 26 1 0 -3.608016 0.388280 -2.381179 27 1 0 -3.112287 -0.428477 1.776382 28 6 0 -3.286212 1.457127 2.752794 29 6 0 -2.671711 2.655307 3.180718 30 6 0 -3.390486 3.462707 4.034527 31 6 0 -4.666255 3.121287 4.481175 32 6 0 -5.283304 1.953262 4.083626 33 6 0 -4.566480 1.124446 3.200552 34 1 0 -5.033185 0.218236 2.829956 35 1 0 -6.277120 1.691555 4.430297 36 8 0 -5.130369 4.086803 5.341201 37 6 0 -4.150067 5.131949 5.319306 38 8 0 -3.006987 4.656194 4.601563 39 1 0 -4.565279 6.011727 4.808499 40 1 0 -3.859429 5.378435 6.345271 41 1 0 -1.669493 2.924520 2.866015 42 1 0 -1.534682 -0.958360 4.012423 43 1 0 0.835098 -1.767564 5.355597 44 1 0 3.296406 -1.431700 5.284198 45 1 0 4.338512 -0.041675 3.521961 46 1 0 2.953990 1.060695 1.786467 47 1 0 -0.155018 2.690731 0.814695 48 1 0 0.865403 1.561889 -0.044906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494304 0.000000 3 C 2.684906 1.439491 0.000000 4 C 3.434103 2.623037 1.404855 0.000000 5 C 4.795093 3.815943 2.408111 1.389609 0.000000 6 C 5.466361 4.206044 2.799194 2.437271 1.409373 7 C 5.072668 3.636027 2.470429 2.848735 2.440443 8 C 3.773637 2.296176 1.424801 2.437258 2.768501 9 N 3.665922 2.252435 2.265254 3.585080 4.131958 10 C 2.484073 1.367022 2.258271 3.649510 4.594554 11 C 3.008946 2.553301 3.716685 5.078745 6.082889 12 N 2.522725 2.851028 4.254058 5.449717 6.649424 13 C 1.537229 2.471793 3.832418 4.759003 6.071893 14 H 2.135941 2.763128 3.925351 4.786698 6.029792 15 C 2.511615 3.825780 5.135070 5.859427 7.230733 16 O 2.745961 4.223423 5.358630 5.810540 7.195704 17 N 3.730412 4.887658 6.269099 7.115452 8.467147 18 C 4.934810 6.217040 7.563817 8.292434 9.667914 19 H 5.604776 6.841234 8.156154 8.866326 10.222502 20 H 5.589966 6.813575 8.204301 9.007903 10.380301 21 H 4.845979 6.253722 7.520285 8.089087 9.476565 22 C 4.285416 5.093508 6.495620 7.536541 8.811576 23 C 3.783643 4.195351 5.575349 6.778206 7.963535 24 O 4.811015 4.954252 6.247717 7.545607 8.629894 25 H 5.202042 6.000260 7.423446 8.499922 9.774010 26 H 4.782023 5.510720 6.834913 7.843283 9.078299 27 H 3.889966 3.332126 4.339112 5.720985 6.613782 28 C 3.919270 3.507145 4.538222 5.863862 6.789441 29 C 3.852367 3.576312 4.492510 5.645319 6.578824 30 C 5.162653 4.901695 5.688318 6.768584 7.594078 31 C 6.244072 5.899782 6.698198 7.875190 8.634350 32 C 6.323662 5.897253 6.761905 8.060821 8.820011 33 C 5.262341 4.805214 5.755848 7.115113 7.939091 34 H 5.660762 5.176091 6.131484 7.528837 8.331232 35 H 7.338484 6.887794 7.729147 9.048250 9.758165 36 O 7.402543 7.090753 7.801261 8.889225 9.580550 37 C 7.197792 7.005850 7.651894 8.580095 9.284879 38 O 5.856691 5.688797 6.329459 7.215879 7.981517 39 H 7.597543 7.603675 8.357818 9.260206 10.053333 40 H 7.881575 7.570878 8.044671 8.884749 9.454359 41 H 3.106734 2.955793 3.835861 4.847549 5.857372 42 H 4.567026 3.215846 3.238542 4.503527 4.882587 43 H 5.944863 4.464096 3.458532 3.935713 3.429996 44 H 6.548360 5.290605 3.885553 3.412399 2.161494 45 H 5.549479 4.743822 3.394921 2.145878 1.086550 46 H 3.290496 2.966242 2.168848 1.087031 2.155530 47 H 1.098155 2.165644 3.238705 3.876950 5.216547 48 H 1.092925 2.162051 2.929960 3.259603 4.637768 6 7 8 9 10 6 C 0.000000 7 C 1.391109 0.000000 8 C 2.384429 1.397483 0.000000 9 N 3.722860 2.524356 1.384043 0.000000 10 C 4.582436 3.620786 2.249295 1.382526 0.000000 11 C 6.052451 5.006541 3.685554 2.538196 1.495275 12 N 6.895032 6.036560 4.650540 3.748245 2.442685 13 C 6.593454 6.001079 4.635739 4.133490 2.799487 14 H 6.529238 5.966286 4.674773 4.240023 3.073596 15 C 7.914455 7.434922 6.082651 5.635030 4.276974 16 O 8.066281 7.786784 6.502431 6.287329 4.977584 17 N 9.048313 8.439204 7.058013 6.401299 5.040648 18 C 10.348372 9.813812 8.440424 7.834962 6.465538 19 H 10.898650 10.367630 9.012699 8.403125 7.067428 20 H 11.002250 10.394451 9.003419 8.297431 6.931141 21 H 10.282033 9.880254 8.536786 8.087191 6.713526 22 C 9.185929 8.392301 7.018165 6.135078 4.867603 23 C 8.155876 7.226782 5.868880 4.836314 3.651938 24 O 8.640117 7.570286 6.282386 5.078471 4.114483 25 H 10.110968 9.263309 7.885647 6.917900 5.674682 26 H 9.434639 8.652007 7.323184 6.464968 5.282566 27 H 6.425393 5.270552 4.061912 2.780212 2.136629 28 C 6.667870 5.577285 4.372510 3.218968 2.508788 29 C 6.588792 5.671851 4.525274 3.692135 2.998703 30 C 7.517582 6.597019 5.602061 4.791866 4.303073 31 C 8.393222 7.332460 6.399556 5.405148 5.053548 32 C 8.479578 7.287770 6.326412 5.136242 4.826365 33 C 7.645232 6.434145 5.359309 4.078730 3.650025 34 H 7.974030 6.703400 5.651628 4.287723 3.924183 35 H 9.329726 8.085859 7.194505 5.961012 5.747651 36 O 9.323825 8.322438 7.497716 6.603648 6.327785 37 C 9.177001 8.345696 7.534833 6.847107 6.496734 38 O 7.984696 7.226527 6.348361 5.763463 5.327102 39 H 10.050118 9.256508 8.370274 7.671876 7.171911 40 H 9.277306 8.502802 7.847096 7.274710 7.091583 41 H 6.056927 5.323349 4.152681 3.608315 2.802654 42 H 4.233745 2.888171 2.134581 1.008708 2.129341 43 H 2.163420 1.086980 2.171232 2.861367 4.161906 44 H 1.086538 2.143769 3.373637 4.644636 5.609839 45 H 2.159712 3.413942 3.854859 5.217509 5.628128 46 H 3.423372 3.935722 3.430306 4.434058 4.213433 47 H 5.927334 5.573506 4.310696 4.198989 3.033954 48 H 5.529653 5.382033 4.217524 4.384188 3.356792 11 12 13 14 15 11 C 0.000000 12 N 1.496080 0.000000 13 C 2.615291 1.485844 0.000000 14 H 3.054040 2.110714 1.103200 0.000000 15 C 3.903764 2.510777 1.539918 2.136107 0.000000 16 O 4.865143 3.594924 2.405326 2.906294 1.225889 17 N 4.284819 2.794397 2.463624 2.912551 1.362944 18 C 5.710664 4.231614 3.825724 4.211401 2.441811 19 H 6.314530 4.828733 4.387293 4.519296 3.108617 20 H 6.012449 4.607572 4.495183 5.012606 3.215362 21 H 6.153204 4.697040 4.018926 4.459077 2.487384 22 C 3.815579 2.465677 2.806208 3.061424 2.457315 23 C 2.408629 1.367961 2.455686 2.822661 2.911358 24 O 2.694417 2.290976 3.588829 3.853815 4.134167 25 H 4.465190 3.247442 3.791715 4.143337 3.301998 26 H 4.330211 3.075417 3.246954 3.115509 3.006351 27 H 1.096919 2.090023 3.270218 3.413147 4.548586 28 C 1.533641 2.509750 3.727304 4.412935 4.732516 29 C 2.552314 3.217256 4.076429 4.956737 4.891815 30 C 3.796603 4.457185 5.382175 6.295921 6.039737 31 C 4.301229 5.067577 6.229921 7.064949 6.905026 32 C 3.846744 4.705466 6.053279 6.742391 6.834603 33 C 2.535541 3.478163 4.871551 5.455680 5.794550 34 H 2.710717 3.601213 5.053880 5.453519 6.014729 35 H 4.716868 5.561520 6.969040 7.597888 7.725459 36 O 5.657447 6.374227 7.476969 8.360535 8.046444 37 C 6.025684 6.609681 7.488795 8.458800 7.942558 38 O 5.023218 5.566952 6.289875 7.269426 6.793450 39 H 6.589040 6.962934 7.801970 8.822291 8.050897 40 H 6.785654 7.484273 8.313987 9.263554 8.838798 41 H 2.777956 3.208853 3.667562 4.593291 4.447524 42 H 2.825443 4.221419 4.864218 4.967962 6.355726 43 H 5.393020 6.581046 6.738403 6.687716 8.219913 44 H 7.058854 7.954377 7.673673 7.578907 8.995493 45 H 7.105697 7.579422 6.877522 6.814554 7.921697 46 H 5.519033 5.615203 4.683380 4.738727 5.544684 47 H 3.383547 2.895317 2.165753 3.040510 2.666250 48 H 4.018032 3.428514 2.135420 2.366045 2.736594 16 17 18 19 20 16 O 0.000000 17 N 2.282048 0.000000 18 C 2.779747 1.456079 0.000000 19 H 3.445062 2.114016 1.098314 0.000000 20 H 3.613427 2.102300 1.096257 1.782197 0.000000 21 H 2.307728 2.071673 1.089491 1.783557 1.789235 22 C 3.594910 1.451479 2.486458 2.781962 2.769917 23 C 4.126928 2.511968 3.814618 4.263926 4.024477 24 O 5.347882 3.609577 4.771385 5.135057 4.803282 25 H 4.344566 2.084056 2.610340 2.893732 2.455707 26 H 4.078579 2.120813 2.933584 2.814327 3.382687 27 H 5.608467 4.736527 6.157285 6.618045 6.449784 28 C 5.626330 4.974090 6.271474 7.018768 6.332780 29 C 5.541182 5.309977 6.485484 7.376285 6.505673 30 C 6.645067 6.320718 7.362343 8.300355 7.208245 31 C 7.654013 6.971367 7.997148 8.870578 7.729652 32 C 7.751550 6.763074 7.863746 8.616620 7.621821 33 C 6.786702 5.775709 7.002625 7.682520 6.915829 34 H 7.106891 5.868958 7.110463 7.657075 7.053022 35 H 8.692746 7.531259 8.582974 9.279549 8.269708 36 O 8.709599 8.092594 9.004873 9.921630 8.638763 37 C 8.419782 8.131088 8.962591 9.959682 8.620660 38 O 7.203791 7.151822 8.057258 9.066991 7.856355 39 H 8.477102 8.133057 8.805039 9.821535 8.354983 40 H 9.262157 9.114886 9.971294 10.977983 9.662530 41 H 4.903659 5.108340 6.259313 7.180597 6.400921 42 H 7.104830 6.980831 8.426542 8.981116 8.809255 43 H 8.670795 9.131172 10.541644 11.081903 11.073377 44 H 9.127961 10.130775 11.430456 11.969752 12.088683 45 H 7.746290 9.207577 10.332627 10.873029 11.082045 46 H 5.281788 6.870730 7.918694 8.488628 8.680278 47 H 2.702819 3.830481 4.890351 5.720850 5.405688 48 H 2.575742 4.074508 5.108684 5.677822 5.903675 21 22 23 24 25 21 H 0.000000 22 C 3.387284 0.000000 23 C 4.558749 1.524045 0.000000 24 O 5.614837 2.375953 1.225939 0.000000 25 H 3.629202 1.093958 2.107400 2.530890 0.000000 26 H 3.850754 1.102997 2.140124 2.770827 1.760358 27 H 6.733640 3.963458 2.495968 2.375204 4.564955 28 C 6.703458 4.523219 3.126054 3.119995 4.881517 29 C 6.721821 5.209063 4.032161 4.270304 5.542755 30 C 7.601814 6.185878 5.058110 5.105741 6.325183 31 C 8.386022 6.577730 5.380880 5.106454 6.558882 32 C 8.406380 6.100347 4.798736 4.257962 6.060217 33 C 7.578022 5.043381 3.622241 3.117509 5.176715 34 H 7.798609 4.910726 3.475622 2.682228 5.029123 35 H 9.201192 6.735186 5.469224 4.732972 6.581770 36 O 9.342113 7.769107 6.660902 6.376915 7.655959 37 C 9.136063 8.063054 7.072556 7.025473 8.010977 38 O 8.152712 7.217134 6.229126 6.379098 7.324951 39 H 8.953245 8.134526 7.309531 7.297072 7.969430 40 H 10.099668 9.072941 8.034460 7.984823 9.065679 41 H 6.333910 5.279646 4.263332 4.770884 5.747900 42 H 8.768904 6.538512 5.130018 5.132513 7.228945 43 H 10.686617 8.940612 7.676276 7.858484 9.761699 44 H 11.356120 10.249855 9.198319 9.636930 11.173560 45 H 10.051799 9.656681 8.898617 9.621982 10.635267 46 H 7.588731 7.486530 6.926820 7.825769 8.458543 47 H 4.686955 4.547460 4.098990 5.117649 5.315482 48 H 4.854041 4.824518 4.576681 5.669177 5.795017 26 27 28 29 30 26 H 0.000000 27 H 4.265929 0.000000 28 C 5.253919 2.130525 0.000000 29 C 6.078715 3.417016 1.412928 0.000000 30 C 7.117633 4.507541 2.382449 1.377505 0.000000 31 C 7.461977 4.725627 2.767896 2.426217 1.394148 32 C 6.859261 3.963505 2.450641 2.851057 2.421485 33 C 5.711070 2.560178 1.396514 2.435997 2.746987 34 H 5.405178 2.284317 2.143063 3.411585 3.830932 35 H 7.430939 4.642626 3.437223 3.935637 3.409731 36 O 8.696653 6.096585 4.125040 3.572375 2.263644 37 C 9.060557 6.674402 4.564816 3.590661 2.239194 38 O 8.205791 5.817785 3.705394 2.476844 1.375868 39 H 9.177743 7.265063 5.158131 4.183398 2.911473 40 H 10.055635 7.426520 5.348937 4.340564 3.038003 41 H 6.141940 3.809402 2.186285 1.084414 2.148693 42 H 6.854947 2.787381 3.238688 3.878551 4.794823 43 H 9.178596 5.494160 5.844521 6.048934 6.852483 44 H 10.475751 7.374454 7.621298 7.533038 8.380418 45 H 9.908543 7.662315 7.808614 7.518869 8.501813 46 H 7.802649 6.246395 6.327011 6.011259 7.146734 47 H 5.238137 4.404514 3.883604 3.454427 4.629419 48 H 5.181410 4.806315 5.007395 4.910335 6.194148 31 32 33 34 35 31 C 0.000000 32 C 1.379520 0.000000 33 C 2.374305 1.407335 0.000000 34 H 3.359891 2.155125 1.084606 0.000000 35 H 2.154439 1.084593 2.181782 2.505821 0.000000 36 O 1.373778 2.481305 3.698095 4.613199 2.807488 37 C 2.238677 3.593770 4.552209 5.578651 4.141377 38 O 2.263537 3.571514 4.107079 5.190331 4.417259 39 H 2.910666 4.184750 5.144998 6.139878 4.662329 40 H 3.036534 4.344452 5.337191 6.353172 4.806811 41 H 3.409991 3.935168 3.427056 4.317371 5.019701 42 H 5.164301 4.747081 3.766831 3.875838 5.448613 43 H 7.411503 7.273054 6.494998 6.690217 7.962747 44 H 9.207524 9.301116 8.526455 8.838985 10.106248 45 H 9.592198 9.842489 8.986770 9.400805 10.794480 46 H 8.341200 8.598059 7.652527 8.098985 9.622952 47 H 5.829212 6.126099 5.254195 5.828466 7.179907 48 H 7.315488 7.416505 6.342689 6.698027 8.429703 36 37 38 39 40 36 O 0.000000 37 C 1.433110 0.000000 38 O 2.319487 1.431128 0.000000 39 H 2.075676 1.098787 2.075708 0.000000 40 H 2.071657 1.094454 2.070943 1.805811 0.000000 41 H 4.410794 4.128514 2.792797 4.657216 4.787770 42 H 6.336267 6.755742 5.834208 7.642013 7.141540 43 H 8.358267 8.512137 7.522956 9.485819 8.607168 44 H 10.073115 9.926362 8.789835 10.836834 9.935279 45 H 10.488740 10.102119 8.785891 10.843262 10.225209 46 H 9.335433 8.917605 7.509036 9.496567 9.265432 47 H 6.869671 6.497036 5.131973 6.813947 7.178696 48 H 8.445982 8.165478 6.794101 8.535156 8.816145 41 42 43 44 45 41 H 0.000000 42 H 4.050824 0.000000 43 H 5.872534 2.841617 0.000000 44 H 7.034515 5.018054 2.485143 0.000000 45 H 6.732362 5.964501 4.314490 2.474598 0.000000 46 H 5.100575 5.401818 5.022693 4.308526 2.478722 47 H 2.560509 5.044284 6.440227 6.991653 5.914993 48 H 4.093400 5.345463 6.344416 6.578046 5.230339 46 47 48 46 H 0.000000 47 H 3.642429 0.000000 48 H 2.822644 1.747701 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.245376 1.615016 0.982487 2 6 0 1.935728 0.551039 0.192352 3 6 0 3.258800 -0.011032 0.267776 4 6 0 4.379923 0.215910 1.083373 5 6 0 5.529549 -0.536016 0.873657 6 6 0 5.584827 -1.514075 -0.139593 7 6 0 4.493374 -1.758925 -0.966614 8 6 0 3.338296 -1.001879 -0.752990 9 7 0 2.123516 -1.014546 -1.416108 10 6 0 1.286761 -0.082879 -0.830261 11 6 0 -0.136958 0.125871 -1.236825 12 7 0 -0.620021 1.438839 -0.706713 13 6 0 0.250524 2.355444 0.074131 14 1 0 0.848690 2.953032 -0.634484 15 6 0 -0.565259 3.354364 0.915560 16 8 0 -0.122819 3.777976 1.977446 17 7 0 -1.761305 3.742013 0.389424 18 6 0 -2.556437 4.760232 1.061110 19 1 0 -2.565087 5.694950 0.484465 20 1 0 -3.589539 4.413587 1.180761 21 1 0 -2.112259 4.945887 2.038469 22 6 0 -2.172475 3.339764 -0.943215 23 6 0 -1.686704 1.963890 -1.383341 24 8 0 -2.253459 1.399833 -2.312618 25 1 0 -3.264996 3.302324 -0.984941 26 1 0 -1.854854 4.073275 -1.703268 27 1 0 -0.211482 0.186723 -2.329517 28 6 0 -1.033930 -1.035140 -0.790113 29 6 0 -0.968784 -1.506319 0.540343 30 6 0 -1.789900 -2.559789 0.877225 31 6 0 -2.645025 -3.159374 -0.046305 32 6 0 -2.720145 -2.722145 -1.352546 33 6 0 -1.896746 -1.637639 -1.708150 34 1 0 -1.957165 -1.235636 -2.713692 35 1 0 -3.388498 -3.188517 -2.068187 36 8 0 -3.317675 -4.197874 0.550625 37 6 0 -2.956580 -4.150508 1.936688 38 8 0 -1.894175 -3.203753 2.088608 39 1 0 -3.823925 -3.828493 2.529438 40 1 0 -2.612084 -5.139061 2.255931 41 1 0 -0.290181 -1.070833 1.265466 42 1 0 1.847130 -1.680943 -2.121103 43 1 0 4.539029 -2.511767 -1.749347 44 1 0 6.496978 -2.087815 -0.278757 45 1 0 6.401538 -0.370545 1.500431 46 1 0 4.346891 0.965981 1.869464 47 1 0 0.712716 1.210538 1.853472 48 1 0 1.941508 2.358858 1.378194 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1659269 0.1515662 0.0968045 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2729.2081751799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/385260/Gau-25353.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000351 0.000124 -0.001967 Ang= -0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -1314.94058543 A.U. after 10 cycles NFock= 10 Conv=0.65D-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 -0.000148288 0.000081254 0.000006314 2 6 -0.000005178 -0.000138387 -0.000111790 3 6 0.000011172 -0.000006466 0.000135397 4 6 -0.000011564 -0.000020399 -0.000059370 5 6 0.000028174 -0.000007665 0.000013655 6 6 -0.000001807 -0.000008666 -0.000005553 7 6 0.000011001 -0.000028596 0.000032470 8 6 -0.000019407 0.000046145 -0.000092179 9 7 0.000002155 0.000016663 0.000229929 10 6 -0.000035486 0.000132638 -0.000074764 11 6 -0.000008517 -0.000032863 0.000013717 12 7 0.000086755 0.000210272 0.000095784 13 6 0.000118313 -0.000141138 -0.000006780 14 1 -0.000014709 -0.000024821 -0.000001791 15 6 0.000068751 0.000118447 0.000035408 16 8 -0.000034579 -0.000047233 0.000025845 17 7 -0.000002817 -0.000020343 -0.000008215 18 6 -0.000016050 -0.000012973 -0.000048511 19 1 0.000020934 0.000012540 -0.000003959 20 1 0.000013630 -0.000016097 0.000008883 21 1 -0.000008482 -0.000001940 0.000005974 22 6 0.000032436 0.000000166 0.000030836 23 6 -0.000150249 -0.000072996 -0.000103982 24 8 0.000044335 0.000016953 -0.000026456 25 1 0.000009554 0.000008153 0.000010477 26 1 -0.000007916 0.000012499 0.000001783 27 1 -0.000006609 0.000006355 -0.000003237 28 6 -0.000048677 -0.000065511 -0.000019714 29 6 -0.000006988 0.000017236 0.000014251 30 6 0.000058398 0.000038073 -0.000064687 31 6 -0.000068371 -0.000062638 -0.000057965 32 6 -0.000041861 0.000034331 0.000030151 33 6 0.000105631 -0.000026731 -0.000025333 34 1 -0.000016096 0.000009962 -0.000008779 35 1 0.000003453 0.000010815 -0.000002918 36 8 0.000033070 0.000007030 0.000098332 37 6 -0.000035287 -0.000001321 -0.000013559 38 8 0.000034711 -0.000017726 0.000085983 39 1 -0.000004590 -0.000012979 -0.000034924 40 1 -0.000013429 0.000012019 -0.000035128 41 1 -0.000000605 0.000010662 -0.000021873 42 1 0.000023694 -0.000042814 -0.000075433 43 1 0.000000238 0.000009175 0.000001412 44 1 -0.000009990 0.000000987 0.000002654 45 1 -0.000008980 -0.000008730 0.000003433 46 1 -0.000003046 0.000004387 0.000017874 47 1 0.000019748 -0.000019610 0.000013386 48 1 0.000003423 0.000021880 -0.000007049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229929 RMS 0.000054332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123894 RMS 0.000021426 Search for a local minimum. Step number 28 out of a maximum of 288 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 21 22 23 24 25 26 27 28 DE= -6.37D-07 DEPred=-1.99D-06 R= 3.21D-01 Trust test= 3.21D-01 RLast= 6.29D-02 DXMaxT set to 3.75D-01 ITU= 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00058 0.00122 0.00171 0.00256 0.00542 Eigenvalues --- 0.00793 0.01103 0.01281 0.01391 0.01561 Eigenvalues --- 0.01846 0.01916 0.02241 0.02528 0.02551 Eigenvalues --- 0.02700 0.02720 0.02750 0.02810 0.02813 Eigenvalues --- 0.02814 0.02819 0.02823 0.02832 0.02861 Eigenvalues --- 0.02865 0.02867 0.02868 0.02880 0.02931 Eigenvalues --- 0.03080 0.03123 0.03623 0.03906 0.04243 Eigenvalues --- 0.04933 0.05627 0.05709 0.06147 0.06203 Eigenvalues --- 0.06634 0.06817 0.07020 0.07453 0.07542 Eigenvalues --- 0.07813 0.09322 0.09966 0.10028 0.10357 Eigenvalues --- 0.11792 0.11911 0.12049 0.15597 0.15817 Eigenvalues --- 0.15914 0.15979 0.15995 0.16000 0.16001 Eigenvalues --- 0.16005 0.16018 0.16092 0.16314 0.18128 Eigenvalues --- 0.19391 0.19807 0.20740 0.21625 0.22005 Eigenvalues --- 0.22441 0.22596 0.22740 0.23188 0.23547 Eigenvalues --- 0.23692 0.23821 0.24449 0.24591 0.24756 Eigenvalues --- 0.24903 0.24932 0.25169 0.25706 0.28088 Eigenvalues --- 0.28420 0.28931 0.30185 0.30521 0.30956 Eigenvalues --- 0.31579 0.31627 0.31760 0.31834 0.31915 Eigenvalues --- 0.32122 0.32138 0.32184 0.32231 0.32521 Eigenvalues --- 0.32645 0.32917 0.33251 0.33269 0.33327 Eigenvalues --- 0.33362 0.33399 0.33445 0.33533 0.34307 Eigenvalues --- 0.35963 0.37111 0.37782 0.38031 0.39550 Eigenvalues --- 0.41524 0.44785 0.45702 0.47740 0.48916 Eigenvalues --- 0.49954 0.50690 0.51079 0.51319 0.52866 Eigenvalues --- 0.53333 0.54865 0.55661 0.55876 0.55946 Eigenvalues --- 0.56875 0.57061 0.57559 0.58969 0.62189 Eigenvalues --- 0.73953 1.00113 1.00346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-4.07681138D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.48592 -2.39093 0.45048 0.67192 -0.21738 Iteration 1 RMS(Cart)= 0.00520544 RMS(Int)= 0.00002909 Iteration 2 RMS(Cart)= 0.00003581 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82383 -0.00001 -0.00003 0.00005 0.00002 2.82384 R2 2.90494 -0.00009 -0.00005 -0.00014 -0.00019 2.90475 R3 2.07521 -0.00002 0.00004 -0.00007 -0.00003 2.07519 R4 2.06533 0.00001 -0.00005 0.00002 -0.00004 2.06529 R5 2.72024 0.00004 0.00009 0.00000 0.00008 2.72033 R6 2.58330 -0.00004 -0.00014 0.00002 -0.00013 2.58317 R7 2.65479 0.00000 -0.00004 0.00003 -0.00001 2.65478 R8 2.69248 -0.00005 -0.00034 0.00007 -0.00027 2.69221 R9 2.62598 0.00002 0.00001 0.00001 0.00002 2.62600 R10 2.05419 -0.00001 0.00000 -0.00002 -0.00002 2.05417 R11 2.66333 0.00000 0.00001 0.00001 0.00002 2.66335 R12 2.05328 -0.00001 0.00000 -0.00001 -0.00001 2.05327 R13 2.62881 0.00000 -0.00002 0.00000 -0.00002 2.62880 R14 2.05326 -0.00001 0.00001 -0.00002 -0.00001 2.05325 R15 2.64086 0.00004 0.00005 0.00002 0.00007 2.64093 R16 2.05409 -0.00001 -0.00001 -0.00001 -0.00002 2.05407 R17 2.61546 0.00000 0.00024 -0.00011 0.00014 2.61560 R18 2.61260 0.00012 0.00039 -0.00008 0.00031 2.61291 R19 1.90618 -0.00005 0.00004 -0.00015 -0.00011 1.90607 R20 2.82566 -0.00001 0.00007 0.00008 0.00015 2.82581 R21 2.82718 0.00003 -0.00028 0.00006 -0.00022 2.82696 R22 2.07288 0.00000 0.00010 -0.00005 0.00004 2.07292 R23 2.89816 -0.00006 0.00009 -0.00022 -0.00013 2.89803 R24 2.80784 0.00001 -0.00028 0.00010 -0.00018 2.80766 R25 2.58507 0.00012 -0.00008 0.00024 0.00016 2.58523 R26 2.08475 0.00002 0.00004 0.00000 0.00004 2.08478 R27 2.91002 0.00001 0.00015 -0.00002 0.00013 2.91015 R28 2.31659 -0.00006 0.00003 -0.00003 -0.00001 2.31659 R29 2.57559 0.00003 -0.00008 0.00019 0.00011 2.57570 R30 2.75159 0.00002 0.00022 -0.00012 0.00010 2.75170 R31 2.74290 -0.00001 0.00012 0.00000 0.00012 2.74302 R32 2.07551 -0.00001 -0.00001 0.00002 0.00001 2.07552 R33 2.07163 -0.00002 -0.00009 0.00001 -0.00009 2.07154 R34 2.05884 -0.00001 0.00002 -0.00006 -0.00004 2.05880 R35 2.88003 -0.00004 0.00004 -0.00007 -0.00002 2.88001 R36 2.06728 0.00000 -0.00012 -0.00003 -0.00016 2.06713 R37 2.08436 -0.00001 0.00004 0.00002 0.00006 2.08442 R38 2.31669 -0.00005 0.00001 -0.00002 -0.00001 2.31668 R39 2.67005 0.00002 -0.00004 0.00000 -0.00004 2.67001 R40 2.63903 -0.00005 -0.00009 0.00001 -0.00008 2.63895 R41 2.60311 -0.00001 0.00004 -0.00003 0.00002 2.60313 R42 2.04925 0.00001 0.00000 0.00002 0.00002 2.04926 R43 2.63456 0.00006 0.00005 0.00011 0.00016 2.63472 R44 2.60001 0.00001 0.00018 0.00008 0.00026 2.60028 R45 2.60692 -0.00003 0.00000 -0.00002 -0.00002 2.60690 R46 2.59606 0.00003 0.00023 0.00007 0.00030 2.59636 R47 2.65948 0.00004 -0.00009 0.00004 -0.00005 2.65943 R48 2.04958 -0.00001 0.00001 -0.00001 0.00000 2.04958 R49 2.04961 0.00000 0.00007 -0.00003 0.00004 2.04965 R50 2.70819 -0.00002 -0.00020 -0.00003 -0.00023 2.70795 R51 2.70444 0.00000 -0.00008 -0.00009 -0.00017 2.70427 R52 2.07641 0.00001 0.00030 0.00008 0.00038 2.07679 R53 2.06822 -0.00003 -0.00034 -0.00017 -0.00051 2.06771 A1 1.90656 0.00000 -0.00071 0.00024 -0.00046 1.90610 A2 1.96191 0.00000 -0.00007 0.00005 -0.00002 1.96189 A3 1.96252 0.00000 0.00031 -0.00006 0.00024 1.96277 A4 1.90939 0.00003 0.00036 -0.00024 0.00013 1.90952 A5 1.87375 -0.00002 0.00012 -0.00003 0.00009 1.87384 A6 1.84675 -0.00001 0.00003 0.00002 0.00005 1.84680 A7 2.31168 -0.00001 0.00031 -0.00005 0.00026 2.31194 A8 2.10181 0.00000 -0.00036 0.00005 -0.00031 2.10150 A9 1.86969 0.00001 0.00006 0.00000 0.00005 1.86975 A10 2.34737 -0.00003 -0.00022 0.00004 -0.00018 2.34719 A11 1.86010 0.00001 0.00004 0.00001 0.00005 1.86015 A12 2.07572 0.00002 0.00018 -0.00006 0.00013 2.07585 A13 2.07737 0.00000 -0.00008 0.00003 -0.00005 2.07732 A14 2.10255 0.00000 0.00002 -0.00002 0.00001 2.10256 A15 2.10325 0.00000 0.00006 -0.00001 0.00005 2.10330 A16 2.11351 -0.00001 -0.00006 0.00002 -0.00005 2.11346 A17 2.08802 0.00001 0.00006 0.00000 0.00006 2.08808 A18 2.08165 0.00000 0.00000 -0.00001 -0.00001 2.08164 A19 2.11622 0.00000 0.00005 -0.00002 0.00003 2.11626 A20 2.08455 0.00000 -0.00002 0.00000 -0.00002 2.08454 A21 2.08241 -0.00001 -0.00003 0.00001 -0.00001 2.08239 A22 2.05135 0.00000 -0.00004 0.00001 -0.00003 2.05132 A23 2.11420 0.00000 0.00004 -0.00002 0.00002 2.11422 A24 2.11763 0.00000 0.00000 0.00001 0.00001 2.11764 A25 2.13218 -0.00001 -0.00005 0.00002 -0.00003 2.13215 A26 1.87617 0.00002 0.00014 -0.00008 0.00006 1.87623 A27 2.27478 0.00000 -0.00010 0.00006 -0.00003 2.27475 A28 1.89866 -0.00002 -0.00022 0.00013 -0.00009 1.89857 A29 2.19124 0.00002 0.00035 -0.00002 0.00033 2.19157 A30 2.18405 0.00000 0.00019 0.00000 0.00020 2.18424 A31 1.92001 -0.00002 0.00000 -0.00006 -0.00006 1.91995 A32 2.20269 0.00001 -0.00003 0.00003 0.00000 2.20269 A33 2.15932 0.00001 0.00005 0.00004 0.00008 2.15940 A34 1.91093 -0.00001 -0.00005 0.00009 0.00005 1.91097 A35 1.92121 0.00000 -0.00012 0.00012 -0.00001 1.92120 A36 1.95195 -0.00001 -0.00007 -0.00005 -0.00012 1.95183 A37 1.85704 0.00001 0.00005 0.00004 0.00008 1.85711 A38 1.95230 0.00003 0.00038 -0.00007 0.00031 1.95262 A39 1.86755 -0.00001 -0.00018 -0.00013 -0.00030 1.86724 A40 2.13936 -0.00002 -0.00034 0.00007 -0.00025 2.13911 A41 1.99693 0.00003 -0.00001 -0.00002 -0.00003 1.99690 A42 2.07147 -0.00003 0.00015 -0.00003 0.00013 2.07161 A43 1.97422 0.00000 -0.00055 0.00014 -0.00040 1.97382 A44 1.86457 0.00001 0.00006 -0.00001 0.00005 1.86461 A45 1.90966 -0.00003 -0.00012 -0.00003 -0.00015 1.90951 A46 1.89050 0.00001 0.00043 -0.00019 0.00024 1.89073 A47 1.95728 0.00001 0.00026 -0.00009 0.00017 1.95745 A48 1.86171 0.00000 -0.00005 0.00018 0.00013 1.86185 A49 2.10165 -0.00001 -0.00017 0.00005 -0.00013 2.10152 A50 2.02468 -0.00001 0.00019 -0.00021 -0.00001 2.02466 A51 2.15654 0.00002 0.00000 0.00015 0.00015 2.15669 A52 2.09442 0.00003 -0.00037 0.00032 -0.00007 2.09436 A53 2.12256 0.00000 -0.00090 0.00000 -0.00089 2.12167 A54 2.05176 -0.00004 0.00051 -0.00030 0.00020 2.05195 A55 1.93610 0.00002 0.00024 -0.00003 0.00021 1.93632 A56 1.92181 -0.00002 -0.00025 0.00005 -0.00021 1.92160 A57 1.88636 0.00000 -0.00002 -0.00010 -0.00013 1.88623 A58 1.89546 0.00001 0.00020 -0.00005 0.00015 1.89561 A59 1.90623 -0.00001 -0.00019 0.00007 -0.00012 1.90611 A60 1.91790 0.00001 0.00002 0.00008 0.00009 1.91799 A61 2.00980 0.00003 -0.00062 0.00003 -0.00057 2.00923 A62 1.90436 -0.00001 0.00026 -0.00016 0.00010 1.90445 A63 1.94636 0.00000 -0.00012 0.00012 0.00000 1.94636 A64 1.85085 -0.00001 0.00042 -0.00008 0.00033 1.85118 A65 1.88555 -0.00001 -0.00013 0.00013 -0.00001 1.88554 A66 1.85882 0.00000 0.00028 -0.00006 0.00022 1.85905 A67 2.04003 -0.00002 -0.00019 -0.00019 -0.00036 2.03967 A68 2.16376 0.00001 -0.00024 0.00018 -0.00007 2.16369 A69 2.07936 0.00001 0.00042 0.00001 0.00042 2.07978 A70 2.09412 -0.00001 -0.00002 0.00000 -0.00003 2.09409 A71 2.09033 -0.00001 -0.00008 -0.00004 -0.00011 2.09022 A72 2.09858 0.00002 0.00009 0.00004 0.00013 2.09871 A73 2.04635 0.00000 -0.00006 -0.00002 -0.00008 2.04628 A74 2.12302 0.00000 -0.00001 0.00002 0.00001 2.12302 A75 2.11368 0.00001 0.00006 0.00000 0.00007 2.11375 A76 2.13237 -0.00002 -0.00007 -0.00001 -0.00008 2.13229 A77 2.23755 0.00002 0.00026 0.00005 0.00031 2.23786 A78 1.91289 -0.00001 -0.00023 -0.00005 -0.00028 1.91261 A79 2.12273 0.00002 0.00007 0.00003 0.00010 2.12283 A80 1.91516 -0.00001 -0.00018 -0.00013 -0.00031 1.91485 A81 2.24511 0.00000 0.00008 0.00010 0.00018 2.24529 A82 2.03939 -0.00002 -0.00005 -0.00004 -0.00009 2.03930 A83 2.12004 0.00000 -0.00011 0.00007 -0.00004 2.12001 A84 2.12372 0.00002 0.00016 -0.00003 0.00013 2.12385 A85 2.12685 0.00001 0.00001 0.00000 0.00001 2.12687 A86 2.07598 0.00001 0.00000 0.00000 0.00001 2.07599 A87 2.07978 -0.00001 -0.00003 -0.00001 -0.00003 2.07975 A88 1.84616 -0.00001 -0.00093 -0.00032 -0.00125 1.84490 A89 1.88765 0.00003 -0.00037 -0.00011 -0.00049 1.88717 A90 1.90979 0.00000 0.00000 0.00000 0.00000 1.90979 A91 1.90877 -0.00001 0.00000 0.00010 0.00010 1.90887 A92 1.91224 -0.00001 0.00004 -0.00011 -0.00008 1.91216 A93 1.91017 -0.00002 0.00000 -0.00003 -0.00004 1.91014 A94 1.93458 0.00001 0.00032 0.00016 0.00048 1.93506 A95 1.84671 -0.00001 -0.00092 -0.00037 -0.00129 1.84542 D1 2.58491 -0.00003 -0.00108 0.00003 -0.00105 2.58386 D2 -0.55308 -0.00004 -0.00231 0.00025 -0.00206 -0.55514 D3 -1.57541 0.00001 -0.00116 -0.00006 -0.00122 -1.57664 D4 1.56978 0.00000 -0.00239 0.00015 -0.00223 1.56755 D5 0.50656 0.00000 -0.00096 -0.00005 -0.00101 0.50556 D6 -2.63142 -0.00001 -0.00218 0.00017 -0.00202 -2.63344 D7 0.84587 0.00004 0.00271 -0.00066 0.00205 0.84792 D8 -1.23259 0.00002 0.00246 -0.00050 0.00196 -1.23063 D9 3.04154 0.00002 0.00255 -0.00070 0.00185 3.04340 D10 -1.30844 0.00002 0.00302 -0.00072 0.00229 -1.30615 D11 2.89629 0.00000 0.00277 -0.00057 0.00220 2.89849 D12 0.88723 0.00000 0.00286 -0.00076 0.00210 0.88933 D13 2.97850 0.00002 0.00273 -0.00061 0.00212 2.98063 D14 0.90004 0.00001 0.00249 -0.00045 0.00204 0.90208 D15 -1.10901 0.00001 0.00258 -0.00065 0.00193 -1.10708 D16 -0.00332 -0.00003 -0.00183 -0.00003 -0.00187 -0.00519 D17 3.13934 -0.00001 -0.00083 -0.00005 -0.00088 3.13846 D18 3.13502 -0.00002 -0.00073 -0.00023 -0.00096 3.13406 D19 -0.00550 0.00000 0.00028 -0.00025 0.00003 -0.00547 D20 3.13427 0.00001 0.00094 0.00020 0.00114 3.13541 D21 -0.05785 0.00003 0.00131 0.00040 0.00170 -0.05615 D22 -0.00454 0.00001 -0.00001 0.00037 0.00036 -0.00418 D23 3.08652 0.00002 0.00036 0.00056 0.00092 3.08745 D24 3.13817 0.00002 0.00093 0.00003 0.00096 3.13913 D25 0.00083 0.00002 0.00095 0.00008 0.00103 0.00186 D26 -0.00459 0.00000 -0.00017 0.00005 -0.00012 -0.00471 D27 3.14125 0.00000 -0.00015 0.00010 -0.00005 3.14120 D28 -3.13840 -0.00001 -0.00048 -0.00010 -0.00058 -3.13898 D29 0.01339 -0.00001 -0.00045 0.00004 -0.00041 0.01299 D30 0.00406 0.00000 0.00034 -0.00011 0.00023 0.00429 D31 -3.12733 0.00001 0.00037 0.00003 0.00040 -3.12693 D32 0.00135 0.00000 0.00000 0.00001 0.00001 0.00136 D33 -3.13875 0.00000 -0.00007 0.00001 -0.00006 -3.13881 D34 3.13868 0.00000 -0.00003 -0.00003 -0.00006 3.13862 D35 -0.00142 0.00000 -0.00009 -0.00004 -0.00013 -0.00155 D36 0.00274 0.00000 0.00003 -0.00002 0.00000 0.00274 D37 -3.13963 0.00000 0.00013 -0.00004 0.00008 -3.13954 D38 -3.14034 0.00000 0.00009 -0.00002 0.00007 -3.14027 D39 0.00048 0.00000 0.00019 -0.00004 0.00015 0.00063 D40 -0.00329 0.00000 0.00013 -0.00003 0.00010 -0.00320 D41 3.13853 0.00000 0.00001 0.00001 0.00002 3.13855 D42 3.13907 0.00000 0.00003 -0.00001 0.00002 3.13909 D43 -0.00229 0.00000 -0.00009 0.00003 -0.00006 -0.00235 D44 -0.00009 0.00000 -0.00032 0.00010 -0.00021 -0.00031 D45 3.12873 -0.00001 -0.00035 -0.00007 -0.00043 3.12831 D46 3.14127 0.00000 -0.00019 0.00006 -0.00014 3.14113 D47 -0.01309 -0.00001 -0.00023 -0.00012 -0.00035 -0.01344 D48 -0.01638 0.00001 0.00045 0.00018 0.00063 -0.01575 D49 -3.01805 -0.00003 -0.00206 -0.00067 -0.00272 -3.02077 D50 3.13654 0.00002 0.00049 0.00033 0.00082 3.13736 D51 0.13487 -0.00003 -0.00202 -0.00051 -0.00253 0.13234 D52 0.01324 -0.00001 -0.00028 -0.00035 -0.00063 0.01261 D53 -3.07934 -0.00002 -0.00063 -0.00054 -0.00117 -3.08051 D54 3.01562 0.00004 0.00223 0.00049 0.00272 3.01834 D55 -0.07695 0.00002 0.00188 0.00030 0.00218 -0.07477 D56 0.34525 -0.00002 -0.00037 -0.00063 -0.00099 0.34426 D57 2.38082 -0.00002 -0.00042 -0.00046 -0.00087 2.37995 D58 -1.82877 -0.00004 -0.00077 -0.00057 -0.00134 -1.83011 D59 -2.85344 -0.00001 0.00004 -0.00040 -0.00036 -2.85380 D60 -0.81786 0.00000 0.00000 -0.00024 -0.00024 -0.81810 D61 1.25573 -0.00002 -0.00036 -0.00035 -0.00071 1.25502 D62 0.01968 0.00001 0.00084 0.00013 0.00097 0.02065 D63 2.74755 -0.00002 0.00048 0.00017 0.00065 2.74819 D64 -2.05605 0.00001 0.00099 -0.00008 0.00091 -2.05514 D65 0.67182 -0.00002 0.00063 -0.00004 0.00059 0.67241 D66 2.19349 0.00001 0.00097 0.00009 0.00107 2.19456 D67 -1.36183 -0.00002 0.00062 0.00012 0.00074 -1.36109 D68 0.84708 0.00001 0.00347 -0.00011 0.00336 0.85044 D69 -2.27570 0.00002 0.00387 0.00001 0.00389 -2.27180 D70 -1.30370 0.00002 0.00331 -0.00014 0.00316 -1.30054 D71 1.85671 0.00003 0.00372 -0.00002 0.00369 1.86040 D72 2.95221 0.00000 0.00316 -0.00008 0.00308 2.95529 D73 -0.17056 0.00001 0.00356 0.00005 0.00361 -0.16695 D74 -0.61356 -0.00003 -0.00211 0.00048 -0.00163 -0.61519 D75 1.44987 -0.00001 -0.00209 0.00043 -0.00166 1.44821 D76 -2.78348 0.00001 -0.00173 0.00048 -0.00125 -2.78473 D77 2.95850 -0.00001 -0.00170 0.00044 -0.00125 2.95724 D78 -1.26126 0.00001 -0.00167 0.00039 -0.00128 -1.26254 D79 0.78858 0.00003 -0.00132 0.00044 -0.00087 0.78771 D80 -3.07990 0.00002 0.00261 0.00026 0.00287 -3.07703 D81 0.05217 0.00002 0.00142 0.00046 0.00188 0.05405 D82 -0.33479 -0.00001 0.00214 0.00032 0.00246 -0.33233 D83 2.79728 -0.00001 0.00095 0.00052 0.00148 2.79875 D84 0.40582 0.00001 0.00218 -0.00044 0.00174 0.40756 D85 -2.76191 -0.00002 0.00289 -0.00089 0.00200 -2.75991 D86 2.61118 -0.00001 0.00157 -0.00034 0.00123 2.61240 D87 -0.55655 -0.00004 0.00227 -0.00079 0.00148 -0.55506 D88 -1.60507 0.00001 0.00220 -0.00050 0.00169 -1.60338 D89 1.51040 -0.00002 0.00290 -0.00096 0.00194 1.51234 D90 -3.05977 0.00003 0.00056 0.00041 0.00097 -3.05880 D91 -0.10444 0.00002 -0.00425 0.00047 -0.00379 -0.10822 D92 0.05479 0.00000 0.00129 -0.00006 0.00123 0.05601 D93 3.01012 -0.00001 -0.00353 0.00000 -0.00353 3.00659 D94 1.91509 -0.00001 -0.00434 0.00022 -0.00412 1.91097 D95 -2.26936 -0.00001 -0.00410 0.00016 -0.00393 -2.27329 D96 -0.17424 -0.00001 -0.00424 0.00022 -0.00402 -0.17826 D97 -1.04767 -0.00001 0.00043 0.00013 0.00056 -1.04711 D98 1.05107 0.00000 0.00067 0.00008 0.00075 1.05182 D99 -3.13700 -0.00001 0.00053 0.00014 0.00066 -3.13633 D100 0.57283 0.00000 0.00502 0.00031 0.00533 0.57816 D101 2.65101 0.00000 0.00534 0.00010 0.00545 2.65645 D102 -1.58365 -0.00001 0.00578 0.00001 0.00578 -1.57786 D103 -2.75066 0.00000 0.00023 0.00043 0.00066 -2.75000 D104 -0.67249 -0.00001 0.00056 0.00022 0.00078 -0.67171 D105 1.37605 -0.00001 0.00099 0.00013 0.00112 1.37716 D106 -0.34101 0.00000 -0.00383 -0.00068 -0.00451 -0.34552 D107 2.80963 0.00000 -0.00269 -0.00088 -0.00357 2.80606 D108 -2.44864 0.00000 -0.00408 -0.00044 -0.00452 -2.45316 D109 0.70199 0.00000 -0.00294 -0.00063 -0.00358 0.69841 D110 1.84733 0.00001 -0.00454 -0.00039 -0.00493 1.84240 D111 -1.28522 0.00001 -0.00341 -0.00059 -0.00399 -1.28921 D112 -3.13095 0.00001 0.00021 0.00022 0.00043 -3.13052 D113 -0.00676 0.00002 0.00005 0.00030 0.00035 -0.00641 D114 -0.00826 0.00000 -0.00020 0.00010 -0.00010 -0.00837 D115 3.11593 0.00001 -0.00036 0.00017 -0.00019 3.11574 D116 3.12010 -0.00001 -0.00047 -0.00024 -0.00072 3.11938 D117 -0.05827 -0.00001 -0.00086 -0.00025 -0.00111 -0.05938 D118 -0.00263 0.00000 -0.00006 -0.00012 -0.00018 -0.00281 D119 3.10219 -0.00001 -0.00045 -0.00013 -0.00058 3.10161 D120 0.01277 0.00000 0.00034 -0.00003 0.00031 0.01307 D121 3.12223 -0.00001 -0.00144 -0.00054 -0.00198 3.12025 D122 -3.11153 -0.00001 0.00050 -0.00011 0.00039 -3.11114 D123 -0.00207 -0.00001 -0.00128 -0.00061 -0.00189 -0.00396 D124 -0.00636 0.00000 -0.00022 -0.00002 -0.00023 -0.00660 D125 3.11660 0.00000 -0.00148 -0.00039 -0.00187 3.11473 D126 -3.12115 0.00000 0.00126 0.00040 0.00166 -3.11949 D127 0.00181 0.00000 0.00000 0.00003 0.00002 0.00183 D128 3.06682 -0.00002 -0.00611 -0.00265 -0.00876 3.05806 D129 -0.10364 -0.00002 -0.00771 -0.00310 -0.01081 -0.11445 D130 -0.00477 0.00000 -0.00005 0.00000 -0.00005 -0.00483 D131 -3.13833 0.00000 -0.00037 0.00010 -0.00028 -3.13860 D132 -3.12391 0.00000 0.00148 0.00045 0.00193 -3.12199 D133 0.02572 0.00000 0.00115 0.00055 0.00170 0.02743 D134 0.10069 0.00002 0.00771 0.00305 0.01076 0.11144 D135 -3.06122 0.00002 0.00633 0.00264 0.00897 -3.05225 D136 0.00911 0.00000 0.00019 0.00007 0.00026 0.00937 D137 -3.09563 0.00000 0.00057 0.00008 0.00065 -3.09497 D138 -3.14054 0.00000 0.00051 -0.00003 0.00048 -3.14006 D139 0.03791 0.00000 0.00089 -0.00002 0.00087 0.03878 D140 -0.16390 -0.00004 -0.01245 -0.00496 -0.01742 -0.18132 D141 1.91816 -0.00003 -0.01263 -0.00517 -0.01780 1.90036 D142 -2.24288 -0.00003 -0.01223 -0.00491 -0.01715 -2.26003 D143 0.16497 0.00004 0.01245 0.00498 0.01743 0.18240 D144 -1.91554 0.00003 0.01265 0.00511 0.01776 -1.89778 D145 2.24306 0.00004 0.01223 0.00501 0.01724 2.26030 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.040470 0.001800 NO RMS Displacement 0.005208 0.001200 NO Predicted change in Energy=-4.206468D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044890 1.630692 0.558108 2 6 0 0.004200 0.751356 1.765309 3 6 0 1.093145 0.277529 2.578908 4 6 0 2.487505 0.446918 2.553031 5 6 0 3.260229 -0.173893 3.526956 6 6 0 2.667534 -0.965930 4.530821 7 6 0 1.290481 -1.156761 4.580488 8 6 0 0.515778 -0.530709 3.600204 9 7 0 -0.852425 -0.550255 3.391843 10 6 0 -1.146262 0.232884 2.290848 11 6 0 -2.536848 0.506068 1.813644 12 7 0 -2.490110 1.029468 0.413008 13 6 0 -1.217921 1.197506 -0.335822 14 1 0 -0.942431 0.223580 -0.774760 15 6 0 -1.360257 2.186102 -1.507989 16 8 0 -0.402673 2.859775 -1.871302 17 7 0 -2.582696 2.227949 -2.109380 18 6 0 -2.784865 3.054652 -3.290912 19 1 0 -2.914483 2.433337 -4.187275 20 1 0 -3.677346 3.678752 -3.165796 21 1 0 -1.905739 3.685821 -3.416257 22 6 0 -3.637019 1.296039 -1.753108 23 6 0 -3.650239 0.861708 -0.292334 24 8 0 -4.674564 0.379982 0.178423 25 1 0 -4.607608 1.765376 -1.938156 26 1 0 -3.603223 0.388367 -2.378935 27 1 0 -3.112382 -0.427031 1.776638 28 6 0 -3.286071 1.457531 2.754508 29 6 0 -2.673047 2.657163 3.180405 30 6 0 -3.391505 3.463365 4.035626 31 6 0 -4.665383 3.119094 4.485736 32 6 0 -5.280846 1.949547 4.090246 33 6 0 -4.564447 1.122161 3.205527 34 1 0 -5.030281 0.215053 2.835973 35 1 0 -6.273041 1.685638 4.439868 36 8 0 -5.128335 4.083086 5.348347 37 6 0 -4.156166 5.135239 5.312110 38 8 0 -3.008737 4.656998 4.603189 39 1 0 -4.577300 6.004015 4.787083 40 1 0 -3.868811 5.399195 6.334359 41 1 0 -1.672130 2.928307 2.863197 42 1 0 -1.534535 -0.959610 4.011948 43 1 0 0.835628 -1.770289 5.353918 44 1 0 3.297263 -1.437417 5.280287 45 1 0 4.339361 -0.047529 3.517968 46 1 0 2.954337 1.057989 1.784736 47 1 0 -0.156300 2.691930 0.817487 48 1 0 0.865176 1.565083 -0.043485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494314 0.000000 3 C 2.685109 1.439535 0.000000 4 C 3.434249 2.622975 1.404850 0.000000 5 C 4.795248 3.815916 2.408076 1.389618 0.000000 6 C 5.466456 4.206006 2.799081 2.437253 1.409382 7 C 5.072737 3.636024 2.470314 2.848725 2.440465 8 C 3.773639 2.296137 1.424657 2.437219 2.768519 9 N 3.665883 2.252468 2.265244 3.585121 4.132049 10 C 2.483803 1.366955 2.258299 3.649495 4.594627 11 C 3.008489 2.553317 3.716815 5.078811 6.083083 12 N 2.522227 2.850902 4.253970 5.449378 6.649147 13 C 1.537128 2.471311 3.831845 4.758050 6.070883 14 H 2.135903 2.761631 3.923464 4.784197 6.027031 15 C 2.511459 3.825535 5.134644 5.858492 7.229740 16 O 2.746030 4.223258 5.358156 5.809452 7.194524 17 N 3.729969 4.887286 6.268652 7.114569 8.466221 18 C 4.934580 6.216865 7.563476 8.291552 9.666953 19 H 5.603344 6.839665 8.154130 8.863355 10.219299 20 H 5.590773 6.814632 8.205336 9.008614 10.381028 21 H 4.845812 6.253605 7.520091 8.088479 9.475908 22 C 4.284519 5.092583 6.494473 7.534828 8.809756 23 C 3.783270 4.195353 5.575391 6.777909 7.963292 24 O 4.810646 4.954488 6.248143 7.545759 8.630202 25 H 5.202679 6.001055 7.424025 8.499984 9.774000 26 H 4.778214 5.506361 6.829961 7.837390 9.072081 27 H 3.889544 3.331938 4.338952 5.720605 6.613462 28 C 3.919109 3.507575 4.538808 5.864820 6.790601 29 C 3.851920 3.578022 4.495404 5.648901 6.583216 30 C 5.162524 4.903074 5.690665 6.771987 7.598286 31 C 6.244242 5.900162 6.698592 7.876528 8.635876 32 C 6.323994 5.896838 6.760736 8.060286 8.819085 33 C 5.262492 4.804608 5.754511 7.114192 7.937797 34 H 5.660992 5.174934 6.129138 7.526681 8.328343 35 H 7.339002 6.886938 7.727008 9.046644 9.755743 36 O 7.402840 7.090945 7.801210 8.890249 9.581615 37 C 7.196178 7.007629 7.656566 8.586690 9.293900 38 O 5.857098 5.690816 6.332685 7.220569 7.987223 39 H 7.586365 7.596821 8.355994 9.261955 10.058894 40 H 7.886004 7.581480 8.059521 8.900913 9.474388 41 H 3.105664 2.958810 3.841119 4.853459 5.864503 42 H 4.567025 3.215975 3.238644 4.503728 4.882861 43 H 5.944896 4.464089 3.458403 3.935692 3.430010 44 H 6.548455 5.290564 3.885437 3.412382 2.161489 45 H 5.549671 4.743802 3.394909 2.145915 1.086542 46 H 3.290588 2.966094 2.168839 1.087022 2.155558 47 H 1.098141 2.165629 3.239297 3.878388 5.217933 48 H 1.092904 2.162213 2.930309 3.259469 4.637711 6 7 8 9 10 6 C 0.000000 7 C 1.391099 0.000000 8 C 2.384433 1.397521 0.000000 9 N 3.722925 2.524436 1.384115 0.000000 10 C 4.582540 3.620951 2.249414 1.382691 0.000000 11 C 6.052721 5.006884 3.685815 2.538467 1.495354 12 N 6.894874 6.036586 4.650563 3.748465 2.442695 13 C 6.592529 6.000397 4.635163 4.133248 2.799112 14 H 6.526559 5.964053 4.672861 4.238808 3.072391 15 C 7.913637 7.434427 6.082286 5.635060 4.276918 16 O 8.065319 7.786201 6.502023 6.287389 4.977647 17 N 9.047544 8.438726 7.057626 6.401227 5.040400 18 C 10.347620 9.813429 8.440174 7.835106 6.465558 19 H 10.895831 10.365530 9.010942 8.402198 7.066448 20 H 11.003113 10.395500 9.004477 8.298632 6.932197 21 H 10.281521 9.879998 8.536603 8.087276 6.713466 22 C 9.184316 8.391122 7.017170 6.134597 4.867006 23 C 8.155816 7.226986 5.869103 4.836792 3.652143 24 O 8.640674 7.571098 6.283119 5.079385 4.114960 25 H 10.111152 9.263858 7.886350 6.918991 5.675732 26 H 9.428745 8.646926 7.318536 6.461407 5.278987 27 H 6.425214 5.270607 4.061981 2.780554 2.136710 28 C 6.668873 5.577953 4.372911 3.218700 2.508690 29 C 6.593347 5.675897 4.528506 3.694171 2.999919 30 C 7.521690 6.600260 5.604380 4.792758 4.303646 31 C 8.394113 7.332410 6.399192 5.403644 5.052916 32 C 8.477668 7.285041 6.323975 5.133000 4.824889 33 C 7.643171 6.431499 5.356905 4.075634 3.648484 34 H 7.970168 6.699048 5.647918 4.283593 3.922127 35 H 9.325930 8.081206 7.190640 5.956564 5.745664 36 O 9.323974 8.321467 7.496607 6.601451 6.326868 37 C 9.186814 8.354071 7.540600 6.850326 6.497741 38 O 7.990157 7.230739 6.351417 5.764766 5.328088 39 H 10.056512 9.260144 8.369633 7.666802 7.163042 40 H 9.300074 8.524959 7.865366 7.290606 7.103029 41 H 6.064548 5.330473 4.158716 3.612724 2.805250 42 H 4.233988 2.888395 2.134777 1.008651 2.129549 43 H 2.163414 1.086969 2.171262 2.861424 4.162089 44 H 1.086535 2.143749 3.373642 4.644695 5.609952 45 H 2.159708 3.413943 3.854869 5.217593 5.628189 46 H 3.423374 3.935704 3.430227 4.434037 4.213296 47 H 5.928138 5.573668 4.310522 4.198054 3.032775 48 H 5.529810 5.382420 4.217925 4.384778 3.357044 11 12 13 14 15 11 C 0.000000 12 N 1.495965 0.000000 13 C 2.614930 1.485749 0.000000 14 H 3.053162 2.110820 1.103219 0.000000 15 C 3.903861 2.510897 1.539987 2.136282 0.000000 16 O 4.865538 3.595203 2.405299 2.905730 1.225886 17 N 4.284517 2.794167 2.463723 2.913619 1.363004 18 C 5.710804 4.231698 3.825815 4.211954 2.441864 19 H 6.314111 4.828410 4.386261 4.518548 3.107300 20 H 6.013441 4.608261 4.496010 5.013485 3.216400 21 H 6.153128 4.696911 4.019190 4.460111 2.487608 22 C 3.815252 2.465465 2.805431 3.060741 2.456815 23 C 2.408580 1.368046 2.455773 2.823502 2.911332 24 O 2.694378 2.291004 3.589035 3.855105 4.134089 25 H 4.466532 3.248589 3.792088 4.142964 3.302627 26 H 4.327670 3.073268 3.243251 3.111325 3.003547 27 H 1.096942 2.089999 3.269647 3.411980 4.548316 28 C 1.533572 2.509863 3.727600 4.412598 4.733758 29 C 2.552214 3.215795 4.075763 4.955874 4.891457 30 C 3.796478 4.456425 5.382206 6.295552 6.040615 31 C 4.301005 5.068083 6.230965 7.065210 6.907900 32 C 3.846566 4.707104 6.054998 6.743077 6.838656 33 C 2.535363 3.479889 4.872993 5.456109 5.797934 34 H 2.710545 3.603678 5.055649 5.454171 6.018648 35 H 4.716734 5.563877 6.971351 7.599037 7.730649 36 O 5.657295 6.375137 7.478482 8.361221 8.050236 37 C 6.024175 6.605626 7.485865 8.455914 7.939035 38 O 5.023392 5.566468 6.290385 7.269605 6.794801 39 H 6.575121 6.945143 7.786663 8.806805 8.034536 40 H 6.793650 7.487170 8.317014 9.267700 8.838509 41 H 2.777867 3.205949 3.665475 4.591595 4.444705 42 H 2.825842 4.221602 4.863794 4.966195 6.355752 43 H 5.393417 6.581168 6.737805 6.685634 8.219533 44 H 7.059151 7.954220 7.672704 7.576114 8.994614 45 H 7.105874 7.579075 6.876423 6.811633 7.920543 46 H 5.518929 5.614665 4.682304 4.736250 5.543501 47 H 3.381912 2.893796 2.165748 3.040725 2.667061 48 H 4.017985 3.428296 2.135385 2.366820 2.735506 16 17 18 19 20 16 O 0.000000 17 N 2.282189 0.000000 18 C 2.779948 1.456135 0.000000 19 H 3.443076 2.114217 1.098317 0.000000 20 H 3.615235 2.102166 1.096210 1.782257 0.000000 21 H 2.308343 2.071615 1.089472 1.783466 1.789238 22 C 3.594472 1.451545 2.486710 2.782207 2.770313 23 C 4.126996 2.511557 3.814360 4.264026 4.024084 24 O 5.347878 3.609008 4.770860 5.135511 4.802096 25 H 4.345533 2.084121 2.610473 2.893334 2.456317 26 H 4.075422 2.120895 2.934363 2.815379 3.383974 27 H 5.608304 4.736097 6.157064 6.617335 6.450138 28 C 5.628356 4.974504 6.272887 7.019874 6.335371 29 C 5.542146 5.307939 6.484477 7.375032 6.505884 30 C 6.647498 6.319930 7.362962 8.300880 7.210310 31 C 7.658320 6.973327 8.001047 8.874516 7.735333 32 C 7.756618 6.767044 7.869731 8.622707 7.629646 33 C 6.790718 5.779130 7.007507 7.687333 6.922201 34 H 7.111100 5.873580 7.116455 7.663119 7.060374 35 H 8.698890 7.536936 8.591073 9.287980 8.279871 36 O 8.715027 8.095647 9.010345 9.927280 8.646356 37 C 8.418304 8.124448 8.956634 9.953913 8.615423 38 O 7.206983 7.151250 8.058192 9.067845 7.858825 39 H 8.464505 8.111617 8.784394 9.800705 8.334570 40 H 9.262593 9.110852 9.965824 10.973233 9.656580 41 H 4.902213 5.103543 6.255174 7.176183 6.397876 42 H 7.105028 6.980675 8.426706 8.980178 8.810564 43 H 8.670333 9.130809 10.541400 11.080080 11.074498 44 H 9.126916 10.129956 11.429629 11.966756 12.089527 45 H 7.744903 9.206504 10.331455 10.869393 11.082665 46 H 5.280394 6.869620 7.917532 8.485255 8.680748 47 H 2.705265 3.830043 4.890794 5.720323 5.407230 48 H 2.573826 4.073713 5.107582 5.675446 5.903467 21 22 23 24 25 21 H 0.000000 22 C 3.387396 0.000000 23 C 4.558266 1.524034 0.000000 24 O 5.613973 2.376231 1.225934 0.000000 25 H 3.629461 1.093876 2.107582 2.530555 0.000000 26 H 3.851064 1.103028 2.140133 2.772711 1.760463 27 H 6.733327 3.962741 2.496153 2.376125 4.565308 28 C 6.704397 4.524141 3.125839 3.118531 4.884908 29 C 6.720331 5.207826 4.029700 4.266558 5.544139 30 C 7.601812 6.186034 5.056362 5.102108 6.328360 31 C 8.389178 6.580596 5.381103 5.104485 6.565233 32 C 8.411515 6.105246 4.800966 4.258341 6.068674 33 C 7.582157 5.047615 3.624727 3.118704 5.183924 34 H 7.803805 4.916236 3.479796 2.686318 5.037307 35 H 9.208299 6.741911 5.472814 4.734953 6.592361 36 O 9.346722 7.773179 6.661781 6.375500 7.663945 37 C 9.129602 8.057685 7.066033 7.016834 8.007880 38 O 8.152994 7.217569 6.227511 6.375453 7.328510 39 H 8.933423 8.113154 7.287197 7.271792 7.949580 40 H 10.092760 9.071755 8.034278 7.983563 9.065592 41 H 6.329293 5.275923 4.259240 4.766192 5.746515 42 H 8.769039 6.537909 5.130326 5.133244 7.230011 43 H 10.686450 8.939617 7.676625 7.859493 9.762382 44 H 11.355557 10.248156 9.198253 9.637530 11.173665 45 H 10.051003 9.654639 8.898248 9.622170 10.635044 46 H 7.587897 7.484583 6.926267 7.825604 8.458330 47 H 4.687531 4.546634 4.097441 5.115488 5.316598 48 H 4.852947 4.823376 4.576640 5.669429 5.794934 26 27 28 29 30 26 H 0.000000 27 H 4.263166 0.000000 28 C 5.253184 2.130251 0.000000 29 C 6.076095 3.416992 1.412907 0.000000 30 C 7.116673 4.507340 2.382383 1.377515 0.000000 31 C 7.463831 4.725043 2.767751 2.426247 1.394233 32 C 6.863090 3.962719 2.450592 2.851166 2.421618 33 C 5.713897 2.559338 1.396472 2.436033 2.747016 34 H 5.409418 2.283155 2.143048 3.411611 3.830964 35 H 7.436863 4.641760 3.437217 3.935743 3.409836 36 O 8.699874 6.096091 4.124982 3.572348 2.263597 37 C 9.054873 6.672923 4.563325 3.589522 2.238143 38 O 8.205162 5.817859 3.705553 2.477164 1.376008 39 H 9.156208 7.250319 5.144818 4.172411 2.902706 40 H 10.054871 7.435719 5.356457 4.346955 3.042932 41 H 6.136804 3.809624 2.186276 1.084423 2.148750 42 H 6.851269 2.787446 3.239074 3.881845 4.797041 43 H 9.173888 5.494367 5.845011 6.052875 6.855486 44 H 10.469665 7.374279 7.622373 7.537884 8.384895 45 H 9.901924 7.661901 7.809948 7.523508 8.506505 46 H 7.796547 6.245834 6.327937 6.014374 7.149969 47 H 5.234959 4.402989 3.882172 3.452333 4.627967 48 H 5.177410 4.806489 5.007313 4.909697 6.193702 31 32 33 34 35 31 C 0.000000 32 C 1.379510 0.000000 33 C 2.374209 1.407311 0.000000 34 H 3.359810 2.155099 1.084627 0.000000 35 H 2.154407 1.084591 2.181834 2.505904 0.000000 36 O 1.373937 2.481545 3.698206 4.613384 2.807747 37 C 2.237641 3.592560 4.550735 5.577057 4.140256 38 O 2.263497 3.571537 4.107160 5.190430 4.417164 39 H 2.901954 4.173640 5.131666 6.125692 4.652363 40 H 3.041511 4.350856 5.344765 6.361056 4.812476 41 H 3.410073 3.935282 3.427076 4.317368 5.019811 42 H 5.163576 4.743856 3.763568 3.870787 5.443702 43 H 7.410866 7.269478 6.491738 6.685097 7.956890 44 H 9.208520 9.299015 8.524233 8.834779 10.102005 45 H 9.594242 9.841960 8.985743 9.398098 10.792444 46 H 8.342883 8.598168 7.652116 8.097516 9.622276 47 H 5.828409 6.125606 5.253444 5.827941 7.179749 48 H 7.315454 7.416814 6.342954 6.698527 8.430251 36 37 38 39 40 36 O 0.000000 37 C 1.432987 0.000000 38 O 2.318907 1.431040 0.000000 39 H 2.075723 1.098990 2.075732 0.000000 40 H 2.071415 1.094183 2.070636 1.806053 0.000000 41 H 4.410763 4.127730 2.793289 4.647723 4.793710 42 H 6.334836 6.760958 5.836876 7.638804 7.160785 43 H 8.356488 8.520920 7.526803 9.490043 8.631021 44 H 10.073296 9.937526 8.795795 10.845594 9.960068 45 H 10.490449 10.112072 8.792316 10.850746 10.245631 46 H 9.337030 8.923317 7.513641 9.497517 9.279035 47 H 6.869144 6.493869 5.131222 6.802415 7.179687 48 H 8.445967 8.163473 6.794021 8.524028 8.819747 41 42 43 44 45 41 H 0.000000 42 H 4.056410 0.000000 43 H 5.879571 2.841788 0.000000 44 H 7.042496 5.018292 2.485130 0.000000 45 H 6.739610 5.964776 4.314482 2.474576 0.000000 46 H 5.105425 5.401958 5.022664 4.308541 2.478821 47 H 2.557058 5.043595 6.440072 6.992509 5.916772 48 H 4.092078 5.345954 6.344883 6.578191 5.230146 46 47 48 46 H 0.000000 47 H 3.644365 0.000000 48 H 2.822079 1.747704 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.253030 1.607720 0.982998 2 6 0 1.938636 0.540442 0.193164 3 6 0 3.258966 -0.028121 0.268816 4 6 0 4.381529 0.194761 1.083543 5 6 0 5.527745 -0.562370 0.873835 6 6 0 5.578075 -1.541608 -0.138547 7 6 0 4.485056 -1.782458 -0.964657 8 6 0 3.333458 -1.020048 -0.751075 9 7 0 2.118326 -1.027700 -1.413775 10 6 0 1.286337 -0.091005 -0.828769 11 6 0 -0.136164 0.125322 -1.235931 12 7 0 -0.612350 1.440915 -0.706428 13 6 0 0.263370 2.353317 0.073370 14 1 0 0.865601 2.946311 -0.635691 15 6 0 -0.546500 3.358231 0.913499 16 8 0 -0.100912 3.781421 1.974234 17 7 0 -1.741031 3.751022 0.387580 18 6 0 -2.529670 4.775643 1.057303 19 1 0 -2.530470 5.710134 0.480219 20 1 0 -3.565402 4.436572 1.175484 21 1 0 -2.085618 4.958566 2.035211 22 6 0 -2.152328 3.351323 -0.945858 23 6 0 -1.676518 1.971096 -1.383188 24 8 0 -2.247454 1.408570 -2.310825 25 1 0 -3.244932 3.323000 -0.990330 26 1 0 -1.826402 4.081477 -1.705673 27 1 0 -0.209971 0.186149 -2.328696 28 6 0 -1.039270 -1.030974 -0.789591 29 6 0 -0.979929 -1.499797 0.541946 30 6 0 -1.806100 -2.549493 0.878290 31 6 0 -2.660433 -3.147757 -0.046957 32 6 0 -2.729823 -2.712811 -1.354265 33 6 0 -1.901429 -1.631927 -1.709196 34 1 0 -1.957603 -1.231224 -2.715524 35 1 0 -3.397390 -3.178367 -2.071167 36 8 0 -3.337098 -4.184078 0.549588 37 6 0 -2.989643 -4.125653 1.938586 38 8 0 -1.915336 -3.192466 2.089922 39 1 0 -3.858325 -3.783857 2.518540 40 1 0 -2.662588 -5.114888 2.272781 41 1 0 -0.301804 -1.065531 1.268261 42 1 0 1.839206 -1.691893 -2.119689 43 1 0 4.526907 -2.536227 -1.746695 44 1 0 6.487589 -2.119516 -0.277699 45 1 0 6.400877 -0.400113 1.499843 46 1 0 4.352181 0.945676 1.868962 47 1 0 0.717135 1.205652 1.853098 48 1 0 1.952420 2.347843 1.379873 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1659553 0.1515247 0.0967846 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2729.1889573333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/385260/Gau-25353.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000337 0.000217 0.002704 Ang= 0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -1314.94059469 A.U. after 10 cycles NFock= 10 Conv=0.61D-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 -0.000091913 0.000003176 -0.000012544 2 6 0.000037233 -0.000052270 -0.000054514 3 6 0.000016864 0.000033790 0.000001090 4 6 0.000002855 -0.000009780 -0.000013186 5 6 0.000013566 -0.000003713 0.000004402 6 6 -0.000002348 -0.000003284 0.000003327 7 6 0.000003321 -0.000016994 0.000013897 8 6 -0.000113039 -0.000022831 -0.000010871 9 7 0.000064329 0.000084806 0.000074635 10 6 -0.000048935 0.000029987 0.000045127 11 6 -0.000024120 -0.000034676 0.000063603 12 7 0.000033787 0.000184043 0.000050930 13 6 0.000112549 -0.000070336 -0.000051525 14 1 -0.000017862 -0.000012571 -0.000004870 15 6 0.000082950 0.000090613 0.000027277 16 8 -0.000072258 -0.000028019 0.000029044 17 7 0.000032807 -0.000072924 -0.000048384 18 6 -0.000006676 -0.000026104 0.000000142 19 1 0.000018313 0.000004703 -0.000001937 20 1 0.000001752 -0.000009052 -0.000000199 21 1 0.000000564 0.000013358 -0.000003255 22 6 0.000031253 0.000049879 0.000056327 23 6 -0.000140040 -0.000102867 -0.000080681 24 8 0.000081756 0.000016302 -0.000037506 25 1 -0.000009935 0.000016263 0.000012029 26 1 -0.000017313 0.000017435 -0.000004688 27 1 0.000008046 -0.000004738 -0.000009431 28 6 -0.000014132 -0.000057468 -0.000029710 29 6 -0.000014054 0.000026323 0.000033685 30 6 0.000074528 0.000019942 -0.000056370 31 6 -0.000073334 -0.000054077 -0.000030090 32 6 -0.000034298 0.000050889 0.000049990 33 6 0.000073629 -0.000021814 -0.000031751 34 1 -0.000010039 0.000006664 -0.000001061 35 1 -0.000001517 0.000006724 -0.000012493 36 8 0.000023342 0.000012026 0.000064506 37 6 -0.000020482 0.000002378 -0.000017952 38 8 0.000015522 -0.000024009 0.000055042 39 1 -0.000009269 -0.000006619 -0.000019280 40 1 -0.000011702 0.000005444 -0.000020035 41 1 -0.000004228 0.000009692 -0.000019191 42 1 0.000004081 -0.000046253 -0.000039629 43 1 -0.000001077 0.000004198 0.000003679 44 1 -0.000008049 -0.000002608 0.000002512 45 1 -0.000004956 -0.000004434 0.000002419 46 1 -0.000000125 0.000002521 0.000010560 47 1 0.000010036 -0.000010717 0.000010713 48 1 0.000008621 0.000007000 -0.000003783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184043 RMS 0.000042289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086552 RMS 0.000017085 Search for a local minimum. Step number 29 out of a maximum of 288 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 21 22 23 24 25 26 27 28 29 DE= -9.26D-06 DEPred=-4.21D-07 R= 2.20D+01 TightC=F SS= 1.41D+00 RLast= 5.25D-02 DXNew= 6.3067D-01 1.5761D-01 Trust test= 2.20D+01 RLast= 5.25D-02 DXMaxT set to 3.75D-01 ITU= 1 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00114 0.00132 0.00255 0.00480 Eigenvalues --- 0.00805 0.00996 0.01204 0.01359 0.01490 Eigenvalues --- 0.01849 0.01904 0.02238 0.02484 0.02551 Eigenvalues --- 0.02623 0.02713 0.02748 0.02808 0.02814 Eigenvalues --- 0.02814 0.02818 0.02823 0.02830 0.02843 Eigenvalues --- 0.02865 0.02867 0.02867 0.02870 0.02881 Eigenvalues --- 0.03055 0.03109 0.03620 0.03859 0.04173 Eigenvalues --- 0.04910 0.05511 0.05708 0.06120 0.06189 Eigenvalues --- 0.06636 0.06819 0.07022 0.07460 0.07543 Eigenvalues --- 0.07811 0.09318 0.09924 0.09972 0.10358 Eigenvalues --- 0.11789 0.11902 0.12044 0.15630 0.15822 Eigenvalues --- 0.15909 0.15979 0.15992 0.16000 0.16001 Eigenvalues --- 0.16003 0.16019 0.16091 0.16328 0.18132 Eigenvalues --- 0.19399 0.19761 0.20737 0.21620 0.21999 Eigenvalues --- 0.22455 0.22596 0.22789 0.23199 0.23569 Eigenvalues --- 0.23700 0.23924 0.24405 0.24596 0.24709 Eigenvalues --- 0.24889 0.24926 0.25181 0.25749 0.28041 Eigenvalues --- 0.28405 0.28878 0.30216 0.30501 0.30750 Eigenvalues --- 0.31580 0.31602 0.31748 0.31834 0.31914 Eigenvalues --- 0.32085 0.32142 0.32184 0.32230 0.32586 Eigenvalues --- 0.32643 0.32876 0.33246 0.33252 0.33316 Eigenvalues --- 0.33350 0.33386 0.33442 0.33521 0.34285 Eigenvalues --- 0.36042 0.37085 0.37735 0.38080 0.39526 Eigenvalues --- 0.41353 0.44794 0.46042 0.47852 0.48974 Eigenvalues --- 0.49906 0.50666 0.51080 0.51275 0.52843 Eigenvalues --- 0.53362 0.54412 0.55688 0.55904 0.56005 Eigenvalues --- 0.56851 0.57000 0.57216 0.58964 0.62585 Eigenvalues --- 0.73694 1.00125 1.00408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.95895450D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.28094 -1.70178 -0.28254 1.08722 -0.38384 Iteration 1 RMS(Cart)= 0.00613167 RMS(Int)= 0.00002391 Iteration 2 RMS(Cart)= 0.00003136 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82384 0.00000 0.00000 -0.00006 -0.00006 2.82379 R2 2.90475 -0.00005 -0.00047 0.00012 -0.00036 2.90440 R3 2.07519 -0.00001 -0.00001 0.00000 -0.00001 2.07518 R4 2.06529 0.00001 -0.00001 0.00000 -0.00001 2.06528 R5 2.72033 0.00000 0.00007 -0.00005 0.00003 2.72035 R6 2.58317 0.00002 -0.00001 -0.00001 -0.00002 2.58315 R7 2.65478 0.00001 0.00001 0.00000 0.00001 2.65479 R8 2.69221 0.00003 -0.00014 0.00006 -0.00008 2.69213 R9 2.62600 0.00001 0.00003 -0.00002 0.00001 2.62600 R10 2.05417 0.00000 -0.00001 0.00001 0.00000 2.05417 R11 2.66335 0.00001 0.00002 0.00000 0.00003 2.66337 R12 2.05327 0.00000 -0.00002 0.00001 0.00000 2.05326 R13 2.62880 0.00001 -0.00001 -0.00001 -0.00002 2.62878 R14 2.05325 0.00000 0.00000 0.00000 0.00000 2.05326 R15 2.64093 0.00002 0.00010 -0.00001 0.00009 2.64102 R16 2.05407 0.00000 -0.00002 0.00001 -0.00001 2.05407 R17 2.61560 -0.00007 -0.00010 -0.00005 -0.00015 2.61545 R18 2.61291 0.00000 0.00020 -0.00004 0.00016 2.61307 R19 1.90607 -0.00001 -0.00009 0.00005 -0.00004 1.90603 R20 2.82581 -0.00002 0.00012 0.00000 0.00012 2.82593 R21 2.82696 0.00007 0.00004 0.00006 0.00010 2.82707 R22 2.07292 0.00000 0.00006 0.00002 0.00008 2.07300 R23 2.89803 -0.00003 -0.00047 0.00013 -0.00034 2.89769 R24 2.80766 0.00005 0.00001 0.00007 0.00007 2.80773 R25 2.58523 0.00008 0.00052 -0.00008 0.00044 2.58567 R26 2.08478 0.00001 0.00005 -0.00003 0.00003 2.08481 R27 2.91015 0.00000 0.00001 0.00000 0.00000 2.91016 R28 2.31659 -0.00008 -0.00014 0.00003 -0.00012 2.31647 R29 2.57570 0.00001 0.00025 -0.00014 0.00011 2.57581 R30 2.75170 -0.00001 0.00000 0.00002 0.00002 2.75172 R31 2.74302 -0.00002 0.00000 -0.00003 -0.00003 2.74299 R32 2.07552 0.00000 0.00004 0.00000 0.00003 2.07555 R33 2.07154 0.00000 -0.00004 -0.00002 -0.00006 2.07148 R34 2.05880 0.00000 -0.00004 0.00006 0.00002 2.05882 R35 2.88001 -0.00004 -0.00020 0.00004 -0.00016 2.87985 R36 2.06713 0.00002 0.00003 0.00003 0.00006 2.06719 R37 2.08442 -0.00001 -0.00002 0.00000 -0.00002 2.08440 R38 2.31668 -0.00009 -0.00018 0.00001 -0.00017 2.31651 R39 2.67001 0.00003 0.00001 0.00004 0.00005 2.67006 R40 2.63895 -0.00002 -0.00017 -0.00001 -0.00018 2.63877 R41 2.60313 -0.00002 -0.00004 -0.00003 -0.00007 2.60305 R42 2.04926 0.00000 0.00006 -0.00001 0.00004 2.04931 R43 2.63472 0.00006 0.00027 0.00002 0.00029 2.63501 R44 2.60028 0.00000 0.00012 0.00005 0.00017 2.60045 R45 2.60690 -0.00004 -0.00011 -0.00002 -0.00013 2.60676 R46 2.59636 0.00002 0.00023 0.00006 0.00029 2.59665 R47 2.65943 0.00006 0.00012 0.00001 0.00013 2.65956 R48 2.04958 0.00000 -0.00002 0.00001 -0.00001 2.04957 R49 2.04965 0.00000 0.00008 -0.00002 0.00006 2.04971 R50 2.70795 -0.00002 -0.00021 -0.00005 -0.00026 2.70770 R51 2.70427 0.00001 -0.00010 -0.00001 -0.00011 2.70417 R52 2.07679 0.00001 0.00021 0.00009 0.00030 2.07709 R53 2.06771 -0.00002 -0.00031 -0.00008 -0.00039 2.06732 A1 1.90610 0.00002 -0.00035 0.00006 -0.00030 1.90580 A2 1.96189 -0.00001 -0.00028 0.00006 -0.00021 1.96168 A3 1.96277 0.00000 0.00014 -0.00004 0.00010 1.96287 A4 1.90952 0.00002 0.00019 -0.00005 0.00014 1.90966 A5 1.87384 -0.00002 0.00022 0.00002 0.00024 1.87407 A6 1.84680 0.00000 0.00012 -0.00006 0.00006 1.84686 A7 2.31194 0.00001 0.00023 -0.00007 0.00016 2.31210 A8 2.10150 0.00000 -0.00026 0.00006 -0.00020 2.10130 A9 1.86975 -0.00001 0.00003 0.00001 0.00004 1.86979 A10 2.34719 0.00001 -0.00013 0.00003 -0.00010 2.34709 A11 1.86015 -0.00001 0.00001 -0.00003 -0.00002 1.86013 A12 2.07585 0.00001 0.00011 0.00000 0.00012 2.07596 A13 2.07732 0.00000 -0.00004 0.00000 -0.00004 2.07728 A14 2.10256 0.00000 0.00002 0.00000 0.00001 2.10257 A15 2.10330 0.00000 0.00003 0.00000 0.00003 2.10333 A16 2.11346 0.00000 -0.00005 0.00000 -0.00005 2.11341 A17 2.08808 0.00000 0.00003 0.00001 0.00004 2.08812 A18 2.08164 0.00000 0.00002 -0.00001 0.00001 2.08165 A19 2.11626 0.00001 0.00005 0.00001 0.00006 2.11632 A20 2.08454 0.00000 0.00001 -0.00002 -0.00001 2.08452 A21 2.08239 -0.00001 -0.00006 0.00002 -0.00005 2.08234 A22 2.05132 0.00000 -0.00002 0.00001 -0.00001 2.05131 A23 2.11422 0.00000 -0.00001 0.00001 -0.00001 2.11421 A24 2.11764 0.00000 0.00004 -0.00002 0.00002 2.11766 A25 2.13215 -0.00001 -0.00006 -0.00002 -0.00008 2.13207 A26 1.87623 0.00001 0.00005 0.00001 0.00006 1.87629 A27 2.27475 0.00000 0.00000 0.00001 0.00002 2.27477 A28 1.89857 0.00001 0.00004 -0.00001 0.00002 1.89860 A29 2.19157 0.00000 0.00037 0.00007 0.00043 2.19201 A30 2.18424 -0.00001 0.00026 0.00001 0.00025 2.18449 A31 1.91995 0.00000 -0.00011 0.00002 -0.00009 1.91986 A32 2.20269 0.00000 0.00018 0.00013 0.00031 2.20300 A33 2.15940 0.00000 0.00000 -0.00015 -0.00015 2.15925 A34 1.91097 -0.00001 0.00023 0.00000 0.00022 1.91119 A35 1.92120 0.00000 -0.00005 -0.00017 -0.00022 1.92098 A36 1.95183 -0.00002 -0.00028 -0.00009 -0.00036 1.95146 A37 1.85711 0.00001 0.00020 0.00001 0.00022 1.85733 A38 1.95262 0.00003 0.00017 0.00009 0.00026 1.95288 A39 1.86724 0.00000 -0.00026 0.00016 -0.00010 1.86714 A40 2.13911 0.00000 -0.00054 -0.00004 -0.00059 2.13852 A41 1.99690 0.00002 -0.00064 -0.00006 -0.00070 1.99621 A42 2.07161 -0.00002 -0.00011 -0.00023 -0.00034 2.07127 A43 1.97382 -0.00001 -0.00068 0.00012 -0.00057 1.97325 A44 1.86461 0.00001 0.00030 0.00005 0.00034 1.86496 A45 1.90951 0.00000 -0.00020 0.00011 -0.00008 1.90943 A46 1.89073 0.00000 0.00030 -0.00008 0.00022 1.89095 A47 1.95745 0.00000 0.00015 -0.00010 0.00004 1.95749 A48 1.86185 0.00000 0.00022 -0.00010 0.00011 1.86196 A49 2.10152 0.00002 -0.00024 0.00021 -0.00003 2.10149 A50 2.02466 -0.00002 0.00010 0.00009 0.00019 2.02486 A51 2.15669 0.00000 0.00014 -0.00030 -0.00016 2.15653 A52 2.09436 0.00002 0.00022 -0.00035 -0.00012 2.09423 A53 2.12167 0.00002 -0.00009 0.00005 -0.00003 2.12164 A54 2.05195 -0.00004 -0.00048 0.00020 -0.00029 2.05167 A55 1.93632 0.00000 0.00013 0.00007 0.00020 1.93652 A56 1.92160 -0.00001 -0.00018 -0.00008 -0.00026 1.92134 A57 1.88623 0.00002 -0.00011 0.00022 0.00010 1.88634 A58 1.89561 0.00000 0.00007 0.00004 0.00012 1.89573 A59 1.90611 -0.00001 -0.00004 -0.00016 -0.00019 1.90591 A60 1.91799 0.00000 0.00014 -0.00011 0.00003 1.91802 A61 2.00923 0.00003 0.00024 -0.00001 0.00024 2.00947 A62 1.90445 0.00000 -0.00003 0.00003 0.00000 1.90445 A63 1.94636 -0.00001 -0.00016 0.00013 -0.00003 1.94632 A64 1.85118 -0.00002 0.00010 -0.00013 -0.00003 1.85115 A65 1.88554 0.00000 -0.00014 0.00000 -0.00014 1.88540 A66 1.85905 0.00000 -0.00002 -0.00004 -0.00006 1.85899 A67 2.03967 -0.00001 -0.00005 0.00012 0.00008 2.03975 A68 2.16369 0.00000 -0.00024 0.00002 -0.00022 2.16347 A69 2.07978 0.00001 0.00029 -0.00015 0.00013 2.07992 A70 2.09409 0.00000 0.00005 -0.00016 -0.00011 2.09398 A71 2.09022 0.00000 -0.00018 0.00021 0.00003 2.09025 A72 2.09871 -0.00001 0.00011 -0.00005 0.00006 2.09877 A73 2.04628 0.00001 -0.00004 0.00002 -0.00002 2.04626 A74 2.12302 0.00000 -0.00002 -0.00006 -0.00008 2.12294 A75 2.11375 0.00000 0.00007 0.00004 0.00011 2.11386 A76 2.13229 0.00000 -0.00011 0.00002 -0.00009 2.13221 A77 2.23786 0.00002 0.00028 0.00007 0.00035 2.23821 A78 1.91261 -0.00001 -0.00020 -0.00010 -0.00030 1.91231 A79 2.12283 0.00000 0.00015 -0.00005 0.00010 2.12293 A80 1.91485 -0.00001 -0.00025 -0.00003 -0.00028 1.91457 A81 2.24529 0.00000 0.00009 0.00007 0.00016 2.24545 A82 2.03930 -0.00001 -0.00016 0.00003 -0.00013 2.03918 A83 2.12001 0.00000 0.00001 0.00002 0.00003 2.12004 A84 2.12385 0.00001 0.00015 -0.00005 0.00009 2.12394 A85 2.12687 0.00001 0.00006 0.00002 0.00007 2.12694 A86 2.07599 0.00000 0.00014 -0.00006 0.00007 2.07606 A87 2.07975 -0.00002 -0.00020 0.00005 -0.00016 2.07959 A88 1.84490 -0.00001 -0.00080 -0.00023 -0.00101 1.84389 A89 1.88717 0.00002 -0.00030 -0.00014 -0.00042 1.88675 A90 1.90979 0.00000 -0.00003 0.00002 -0.00002 1.90977 A91 1.90887 -0.00001 0.00011 -0.00006 0.00004 1.90891 A92 1.91216 0.00000 -0.00011 0.00012 0.00001 1.91217 A93 1.91014 -0.00001 -0.00005 0.00003 -0.00003 1.91011 A94 1.93506 0.00000 0.00037 0.00003 0.00040 1.93546 A95 1.84542 0.00000 -0.00083 -0.00020 -0.00100 1.84442 D1 2.58386 -0.00002 -0.00090 0.00029 -0.00060 2.58326 D2 -0.55514 -0.00002 -0.00186 0.00047 -0.00140 -0.55653 D3 -1.57664 0.00000 -0.00109 0.00032 -0.00077 -1.57741 D4 1.56755 0.00000 -0.00205 0.00049 -0.00156 1.56599 D5 0.50556 -0.00001 -0.00102 0.00026 -0.00076 0.50480 D6 -2.63344 -0.00001 -0.00199 0.00043 -0.00156 -2.63500 D7 0.84792 0.00001 0.00266 -0.00035 0.00231 0.85024 D8 -1.23063 0.00001 0.00250 -0.00035 0.00216 -1.22847 D9 3.04340 0.00000 0.00219 -0.00031 0.00188 3.04528 D10 -1.30615 0.00000 0.00311 -0.00043 0.00268 -1.30347 D11 2.89849 0.00000 0.00295 -0.00043 0.00252 2.90101 D12 0.88933 0.00000 0.00264 -0.00040 0.00224 0.89157 D13 2.98063 0.00001 0.00276 -0.00035 0.00241 2.98304 D14 0.90208 0.00000 0.00260 -0.00035 0.00225 0.90433 D15 -1.10708 0.00000 0.00228 -0.00031 0.00197 -1.10511 D16 -0.00519 -0.00001 -0.00212 0.00030 -0.00182 -0.00701 D17 3.13846 0.00001 -0.00075 0.00021 -0.00054 3.13793 D18 3.13406 -0.00001 -0.00125 0.00014 -0.00110 3.13296 D19 -0.00547 0.00001 0.00013 0.00005 0.00018 -0.00529 D20 3.13541 0.00000 0.00118 -0.00015 0.00103 3.13645 D21 -0.05615 0.00001 0.00260 -0.00008 0.00252 -0.05363 D22 -0.00418 0.00000 0.00044 -0.00002 0.00042 -0.00375 D23 3.08745 0.00001 0.00186 0.00005 0.00191 3.08936 D24 3.13913 0.00001 0.00151 -0.00004 0.00147 3.14060 D25 0.00186 0.00001 0.00148 -0.00004 0.00144 0.00330 D26 -0.00471 0.00000 0.00001 0.00006 0.00007 -0.00465 D27 3.14120 0.00000 -0.00003 0.00006 0.00003 3.14124 D28 -3.13898 -0.00001 -0.00103 0.00004 -0.00100 -3.13998 D29 0.01299 -0.00001 -0.00063 -0.00007 -0.00071 0.01228 D30 0.00429 0.00000 0.00009 -0.00004 0.00005 0.00434 D31 -3.12693 0.00000 0.00048 -0.00014 0.00034 -3.12659 D32 0.00136 0.00000 -0.00004 -0.00004 -0.00008 0.00127 D33 -3.13881 0.00000 -0.00019 0.00000 -0.00019 -3.13901 D34 3.13862 0.00000 -0.00001 -0.00004 -0.00005 3.13857 D35 -0.00155 0.00000 -0.00015 -0.00001 -0.00016 -0.00171 D36 0.00274 0.00000 -0.00001 0.00000 -0.00002 0.00272 D37 -3.13954 0.00000 0.00005 -0.00004 0.00001 -3.13953 D38 -3.14027 0.00000 0.00013 -0.00004 0.00009 -3.14018 D39 0.00063 0.00000 0.00019 -0.00007 0.00012 0.00075 D40 -0.00320 0.00000 0.00010 0.00002 0.00013 -0.00307 D41 3.13855 0.00000 0.00009 0.00003 0.00013 3.13868 D42 3.13909 0.00000 0.00004 0.00006 0.00010 3.13918 D43 -0.00235 0.00000 0.00003 0.00006 0.00009 -0.00225 D44 -0.00031 0.00000 -0.00014 0.00000 -0.00015 -0.00045 D45 3.12831 0.00000 -0.00064 0.00013 -0.00051 3.12780 D46 3.14113 0.00000 -0.00013 -0.00001 -0.00014 3.14099 D47 -0.01344 -0.00001 -0.00063 0.00012 -0.00050 -0.01395 D48 -0.01575 0.00000 0.00091 0.00006 0.00097 -0.01478 D49 -3.02077 -0.00003 -0.00411 -0.00050 -0.00461 -3.02538 D50 3.13736 0.00001 0.00135 -0.00006 0.00130 3.13866 D51 0.13234 -0.00002 -0.00367 -0.00061 -0.00429 0.12805 D52 0.01261 0.00000 -0.00085 -0.00003 -0.00088 0.01172 D53 -3.08051 -0.00001 -0.00224 -0.00010 -0.00234 -3.08285 D54 3.01834 0.00003 0.00416 0.00053 0.00469 3.02303 D55 -0.07477 0.00002 0.00277 0.00046 0.00323 -0.07155 D56 0.34426 -0.00002 -0.00369 -0.00038 -0.00407 0.34019 D57 2.37995 -0.00002 -0.00334 -0.00047 -0.00381 2.37614 D58 -1.83011 -0.00003 -0.00388 -0.00043 -0.00431 -1.83442 D59 -2.85380 -0.00001 -0.00209 -0.00030 -0.00239 -2.85618 D60 -0.81810 -0.00001 -0.00174 -0.00038 -0.00213 -0.82023 D61 1.25502 -0.00002 -0.00228 -0.00035 -0.00263 1.25240 D62 0.02065 0.00001 0.00448 0.00047 0.00494 0.02559 D63 2.74819 -0.00001 0.00110 -0.00045 0.00065 2.74885 D64 -2.05514 0.00002 0.00430 0.00066 0.00497 -2.05017 D65 0.67241 -0.00001 0.00093 -0.00025 0.00068 0.67308 D66 2.19456 0.00000 0.00441 0.00042 0.00482 2.19938 D67 -1.36109 -0.00002 0.00103 -0.00050 0.00053 -1.36056 D68 0.85044 0.00001 0.00702 -0.00102 0.00600 0.85644 D69 -2.27180 0.00001 0.00815 -0.00107 0.00708 -2.26473 D70 -1.30054 0.00001 0.00680 -0.00101 0.00579 -1.29475 D71 1.86040 0.00002 0.00793 -0.00106 0.00687 1.86727 D72 2.95529 -0.00001 0.00662 -0.00117 0.00545 2.96074 D73 -0.16695 0.00000 0.00775 -0.00122 0.00653 -0.16043 D74 -0.61519 -0.00001 -0.00433 -0.00012 -0.00445 -0.61964 D75 1.44821 0.00000 -0.00418 -0.00005 -0.00422 1.44399 D76 -2.78473 0.00000 -0.00364 -0.00028 -0.00392 -2.78865 D77 2.95724 0.00001 -0.00069 0.00079 0.00010 2.95734 D78 -1.26254 0.00001 -0.00054 0.00087 0.00032 -1.26221 D79 0.78771 0.00002 -0.00001 0.00063 0.00062 0.78833 D80 -3.07703 0.00000 0.00244 -0.00049 0.00195 -3.07508 D81 0.05405 0.00001 0.00234 -0.00041 0.00193 0.05598 D82 -0.33233 -0.00002 -0.00090 -0.00132 -0.00222 -0.33455 D83 2.79875 -0.00001 -0.00100 -0.00124 -0.00224 2.79652 D84 0.40756 0.00000 0.00186 -0.00015 0.00171 0.40927 D85 -2.75991 -0.00001 0.00179 0.00003 0.00182 -2.75809 D86 2.61240 -0.00001 0.00092 0.00001 0.00093 2.61334 D87 -0.55506 -0.00002 0.00085 0.00019 0.00104 -0.55403 D88 -1.60338 -0.00001 0.00150 -0.00021 0.00129 -1.60208 D89 1.51234 -0.00002 0.00142 -0.00003 0.00140 1.51374 D90 -3.05880 0.00002 0.00136 0.00028 0.00165 -3.05715 D91 -0.10822 0.00002 -0.00077 -0.00033 -0.00111 -0.10933 D92 0.05601 0.00001 0.00127 0.00048 0.00176 0.05777 D93 3.00659 0.00001 -0.00086 -0.00013 -0.00100 3.00559 D94 1.91097 0.00000 -0.00270 -0.00297 -0.00567 1.90530 D95 -2.27329 -0.00001 -0.00265 -0.00292 -0.00556 -2.27885 D96 -0.17826 -0.00001 -0.00266 -0.00296 -0.00561 -0.18387 D97 -1.04711 -0.00001 -0.00068 -0.00237 -0.00305 -1.05016 D98 1.05182 -0.00002 -0.00062 -0.00232 -0.00294 1.04887 D99 -3.13633 -0.00002 -0.00064 -0.00236 -0.00300 -3.13933 D100 0.57816 -0.00001 -0.00009 -0.00034 -0.00043 0.57773 D101 2.65645 -0.00001 0.00017 -0.00049 -0.00031 2.65614 D102 -1.57786 -0.00002 0.00004 -0.00044 -0.00040 -1.57827 D103 -2.75000 0.00000 -0.00211 -0.00100 -0.00310 -2.75310 D104 -0.67171 0.00000 -0.00184 -0.00114 -0.00298 -0.67469 D105 1.37716 -0.00001 -0.00197 -0.00110 -0.00307 1.37409 D106 -0.34552 0.00002 0.00097 0.00120 0.00217 -0.34335 D107 2.80606 0.00002 0.00107 0.00112 0.00219 2.80825 D108 -2.45316 0.00001 0.00079 0.00126 0.00205 -2.45112 D109 0.69841 0.00001 0.00089 0.00118 0.00207 0.70048 D110 1.84240 0.00002 0.00082 0.00137 0.00219 1.84459 D111 -1.28921 0.00001 0.00092 0.00129 0.00221 -1.28700 D112 -3.13052 0.00001 0.00136 -0.00008 0.00128 -3.12924 D113 -0.00641 0.00001 0.00169 -0.00009 0.00160 -0.00481 D114 -0.00837 0.00000 0.00023 -0.00003 0.00020 -0.00817 D115 3.11574 0.00001 0.00056 -0.00004 0.00052 3.11626 D116 3.11938 -0.00001 -0.00144 0.00005 -0.00139 3.11799 D117 -0.05938 -0.00001 -0.00171 0.00001 -0.00171 -0.06109 D118 -0.00281 0.00000 -0.00031 0.00000 -0.00031 -0.00312 D119 3.10161 0.00000 -0.00059 -0.00004 -0.00063 3.10098 D120 0.01307 0.00000 0.00002 0.00006 0.00008 0.01315 D121 3.12025 0.00000 -0.00110 -0.00038 -0.00148 3.11876 D122 -3.11114 -0.00001 -0.00031 0.00007 -0.00023 -3.11137 D123 -0.00396 -0.00001 -0.00143 -0.00037 -0.00180 -0.00576 D124 -0.00660 0.00000 -0.00020 -0.00006 -0.00027 -0.00686 D125 3.11473 0.00000 -0.00094 -0.00038 -0.00132 3.11341 D126 -3.11949 0.00000 0.00072 0.00030 0.00103 -3.11846 D127 0.00183 0.00000 -0.00001 -0.00001 -0.00002 0.00181 D128 3.05806 -0.00001 -0.00520 -0.00160 -0.00680 3.05126 D129 -0.11445 -0.00001 -0.00621 -0.00199 -0.00821 -0.12266 D130 -0.00483 0.00000 0.00013 0.00003 0.00016 -0.00467 D131 -3.13860 0.00000 0.00020 -0.00001 0.00019 -3.13841 D132 -3.12199 0.00000 0.00101 0.00041 0.00143 -3.12056 D133 0.02743 0.00000 0.00109 0.00038 0.00147 0.02889 D134 0.11144 0.00001 0.00622 0.00201 0.00824 0.11968 D135 -3.05225 0.00001 0.00542 0.00167 0.00709 -3.04516 D136 0.00937 0.00000 0.00013 0.00000 0.00013 0.00950 D137 -3.09497 0.00000 0.00040 0.00005 0.00044 -3.09453 D138 -3.14006 0.00000 0.00006 0.00004 0.00009 -3.13997 D139 0.03878 0.00000 0.00032 0.00008 0.00040 0.03919 D140 -0.18132 -0.00003 -0.01007 -0.00324 -0.01331 -0.19463 D141 1.90036 -0.00002 -0.01040 -0.00317 -0.01356 1.88680 D142 -2.26003 -0.00002 -0.00990 -0.00315 -0.01305 -2.27308 D143 0.18240 0.00003 0.01007 0.00323 0.01330 0.19570 D144 -1.89778 0.00002 0.01034 0.00323 0.01357 -1.88421 D145 2.26030 0.00002 0.00999 0.00309 0.01309 2.27339 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.031367 0.001800 NO RMS Displacement 0.006134 0.001200 NO Predicted change in Energy=-1.060477D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043736 1.631143 0.557717 2 6 0 0.004950 0.752013 1.765047 3 6 0 1.093630 0.276874 2.578262 4 6 0 2.488352 0.442997 2.550550 5 6 0 3.260847 -0.179531 3.523566 6 6 0 2.667482 -0.969970 4.528316 7 6 0 1.290048 -1.157451 4.579841 8 6 0 0.515562 -0.529774 3.600358 9 7 0 -0.852821 -0.546472 3.393462 10 6 0 -1.146078 0.235967 2.291708 11 6 0 -2.536574 0.509212 1.814070 12 7 0 -2.489590 1.034678 0.414158 13 6 0 -1.217258 1.198406 -0.335462 14 1 0 -0.943833 0.223063 -0.772575 15 6 0 -1.357667 2.185197 -1.509385 16 8 0 -0.398393 2.855189 -1.874830 17 7 0 -2.580535 2.229918 -2.109827 18 6 0 -2.780322 3.053532 -3.293932 19 1 0 -2.907486 2.430057 -4.189168 20 1 0 -3.673391 3.677409 -3.172227 21 1 0 -1.901254 3.684873 -3.418893 22 6 0 -3.637108 1.301243 -1.751847 23 6 0 -3.650228 0.867593 -0.290958 24 8 0 -4.674650 0.386933 0.180439 25 1 0 -4.606584 1.773225 -1.936195 26 1 0 -3.606566 0.393132 -2.377187 27 1 0 -3.111570 -0.424216 1.775730 28 6 0 -3.286353 1.458637 2.756256 29 6 0 -2.676596 2.661212 3.178618 30 6 0 -3.394667 3.464821 4.036540 31 6 0 -4.665093 3.115126 4.492670 32 6 0 -5.277317 1.942826 4.100562 33 6 0 -4.561223 1.118107 3.213002 34 1 0 -5.025052 0.209028 2.845686 35 1 0 -6.266808 1.674872 4.454732 36 8 0 -5.127469 4.077075 5.358108 37 6 0 -4.164577 5.136978 5.308042 38 8 0 -3.014314 4.659789 4.603134 39 1 0 -4.593899 5.995830 4.773078 40 1 0 -3.877982 5.415287 6.326469 41 1 0 -1.678394 2.936545 2.856428 42 1 0 -1.535131 -0.957346 4.012304 43 1 0 0.834738 -1.769663 5.354038 44 1 0 3.297017 -1.442866 5.277057 45 1 0 4.340278 -0.055890 3.513119 46 1 0 2.955625 1.052860 1.781564 47 1 0 -0.154450 2.692440 0.817140 48 1 0 0.866163 1.564925 -0.044049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494285 0.000000 3 C 2.685191 1.439548 0.000000 4 C 3.434319 2.622936 1.404854 0.000000 5 C 4.795318 3.815891 2.408056 1.389622 0.000000 6 C 5.466456 4.205942 2.798988 2.437236 1.409396 7 C 5.072743 3.636014 2.470260 2.848752 2.440511 8 C 3.773598 2.296099 1.424613 2.437269 2.768601 9 N 3.665798 2.252458 2.265197 3.585106 4.132050 10 C 2.483626 1.366946 2.258335 3.649513 4.594682 11 C 3.008553 2.553566 3.717035 5.079042 6.083324 12 N 2.521623 2.850883 4.254066 5.449236 6.649079 13 C 1.536940 2.470870 3.831346 4.757232 6.069945 14 H 2.136011 2.760345 3.922023 4.782408 6.024802 15 C 2.511234 3.825264 5.134142 5.857491 7.228638 16 O 2.746152 4.223120 5.357599 5.808266 7.193208 17 N 3.729567 4.887083 6.268337 7.113776 8.465359 18 C 4.934298 6.216752 7.563068 8.290464 9.665749 19 H 5.601093 6.837455 8.151272 8.859305 10.214918 20 H 5.592323 6.816510 8.207086 9.009921 10.382355 21 H 4.845782 6.253681 7.519951 8.087809 9.475159 22 C 4.284301 5.092621 6.494541 7.534485 8.809339 23 C 3.782862 4.195336 5.575443 6.777656 7.963041 24 O 4.809964 4.954081 6.247777 7.545142 8.629570 25 H 5.201861 6.000693 7.423734 8.499324 9.773368 26 H 4.779131 5.507263 6.830947 7.837928 9.072386 27 H 3.888401 3.331115 4.338121 5.719400 6.612299 28 C 3.921466 3.509200 4.540098 5.866946 6.792510 29 C 3.855142 3.582445 4.501122 5.656116 6.591058 30 C 5.166558 4.906771 5.695120 6.778607 7.605282 31 C 6.248440 5.901994 6.699516 7.879333 8.637966 32 C 6.327658 5.897034 6.758828 8.059630 8.816891 33 C 5.265114 4.804220 5.752210 7.112744 7.935054 34 H 5.663102 5.173348 6.124899 7.522838 8.322657 35 H 7.342701 6.886292 7.723443 9.044128 9.751004 36 O 7.407474 7.092803 7.801996 8.893236 9.583741 37 C 7.199847 7.011825 7.662966 8.596435 9.305190 38 O 5.861947 5.695735 6.339184 7.230060 7.997633 39 H 7.584441 7.595741 8.358927 9.269944 10.069429 40 H 7.893015 7.591433 8.072748 8.916919 9.493216 41 H 3.108095 2.965963 3.851668 4.865503 5.878019 42 H 4.567134 3.216197 3.238852 4.504010 4.883162 43 H 5.944905 4.464107 3.458363 3.935715 3.430037 44 H 6.548461 5.290503 3.885347 3.412369 2.161494 45 H 5.549780 4.743788 3.394910 2.145939 1.086539 46 H 3.290651 2.966018 2.168850 1.087022 2.155579 47 H 1.098138 2.165454 3.239477 3.879318 5.218928 48 H 1.092897 2.162254 2.930416 3.259166 4.637404 6 7 8 9 10 6 C 0.000000 7 C 1.391089 0.000000 8 C 2.384457 1.397567 0.000000 9 N 3.722872 2.524417 1.384037 0.000000 10 C 4.582569 3.621033 2.249438 1.382777 0.000000 11 C 6.052876 5.007024 3.685899 2.538498 1.495419 12 N 6.894947 6.036888 4.650841 3.749040 2.442982 13 C 6.591615 5.999738 4.634647 4.133072 2.798817 14 H 6.524137 5.961913 4.671096 4.237491 3.070977 15 C 7.912694 7.433866 6.081902 5.635139 4.276982 16 O 8.064223 7.785556 6.501613 6.287503 4.977891 17 N 9.046872 8.438444 7.057473 6.401525 5.040537 18 C 10.346724 9.813083 8.440034 7.835594 6.465973 19 H 10.891968 10.362675 9.008584 8.401050 7.065292 20 H 11.004688 10.397412 9.006422 8.300907 6.934366 21 H 10.281003 9.879892 8.536635 8.087748 6.713882 22 C 9.184046 8.391205 7.017364 6.135186 4.867277 23 C 8.155703 7.227159 5.869309 4.837357 3.652381 24 O 8.640145 7.570831 6.282874 5.079482 4.114738 25 H 10.110739 9.263793 7.886292 6.919319 5.675687 26 H 9.429087 8.647623 7.319477 6.462689 5.279894 27 H 6.424330 5.270192 4.061589 2.780998 2.136641 28 C 6.669818 5.577887 4.372739 3.216920 2.508287 29 C 6.600480 5.681539 4.533226 3.696154 3.001818 30 C 7.527208 6.603570 5.606865 4.792181 4.304194 31 C 8.393803 7.329817 6.396929 5.398979 5.051460 32 C 8.472731 7.278166 6.318338 5.125696 4.822079 33 C 7.638343 6.425245 5.351570 4.068861 3.645568 34 H 7.962183 6.689921 5.640369 4.275319 3.918425 35 H 9.317839 8.071169 7.182685 5.947429 5.742037 36 O 9.323223 8.318082 7.493767 6.596184 6.325219 37 C 9.196728 8.360804 7.545327 6.850909 6.498424 38 O 7.998911 7.236598 6.355875 5.765459 5.329465 39 H 10.065283 9.264318 8.370506 7.661639 7.156862 40 H 9.319225 8.541670 7.879001 7.300459 7.111115 41 H 6.078051 5.342528 4.169202 3.619583 2.809873 42 H 4.234192 2.888560 2.134915 1.008628 2.129744 43 H 2.163395 1.086965 2.171311 2.861453 4.162217 44 H 1.086536 2.143711 3.373655 4.644633 5.609981 45 H 2.159725 3.413977 3.854948 5.217592 5.628243 46 H 3.423377 3.935731 3.430255 4.433998 4.213256 47 H 5.928690 5.573702 4.310206 4.197107 3.031821 48 H 5.529644 5.382506 4.218103 4.385132 3.357232 11 12 13 14 15 11 C 0.000000 12 N 1.496020 0.000000 13 C 2.614588 1.485788 0.000000 14 H 3.051136 2.111023 1.103233 0.000000 15 C 3.904369 2.510968 1.539989 2.136380 0.000000 16 O 4.866560 3.595390 2.405228 2.905264 1.225825 17 N 4.284825 2.794167 2.463922 2.914533 1.363062 18 C 5.711800 4.232048 3.825861 4.212065 2.441836 19 H 6.313959 4.828284 4.384619 4.516621 3.105340 20 H 6.016060 4.609509 4.497253 5.014113 3.217813 21 H 6.154052 4.697015 4.019691 4.461366 2.488119 22 C 3.815003 2.465650 2.805779 3.061891 2.456830 23 C 2.408279 1.368279 2.455761 2.823464 2.911440 24 O 2.693524 2.291001 3.588621 3.854099 4.134203 25 H 4.466224 3.248272 3.792136 4.144003 3.302628 26 H 4.327238 3.074219 3.244364 3.113495 3.003685 27 H 1.096986 2.090241 3.267790 3.407625 4.547218 28 C 1.533392 2.509979 3.729289 4.412107 4.737448 29 C 2.552000 3.212915 4.076547 4.955701 4.893213 30 C 3.796225 4.454931 5.384436 6.296282 6.045171 31 C 4.300730 5.069057 6.234761 7.066442 6.915815 32 C 3.846423 4.710173 6.059418 6.744192 6.847912 33 C 2.535147 3.483124 4.876489 5.456320 5.805376 34 H 2.710511 3.608683 5.059434 5.454205 6.026740 35 H 4.716620 5.568075 6.976456 7.600431 7.741498 36 O 5.657083 6.376302 7.482862 8.363103 8.059346 37 C 6.022828 6.601860 7.486534 8.455393 7.941604 38 O 5.023386 5.564556 6.292878 7.271154 6.799336 39 H 6.564396 6.931185 7.779085 8.797846 8.028914 40 H 6.799316 7.488177 8.321230 9.271723 8.842289 41 H 2.777576 3.199971 3.663596 4.590449 4.441588 42 H 2.825936 4.222063 4.863269 4.963675 6.355795 43 H 5.393551 6.581634 6.737250 6.683536 8.219132 44 H 7.059297 7.954297 7.671726 7.573519 8.993594 45 H 7.106138 7.578918 6.875393 6.809318 7.919254 46 H 5.519135 5.614312 4.681446 4.734761 5.542293 47 H 3.381548 2.891963 2.165685 3.041076 2.667910 48 H 4.018178 3.428148 2.135393 2.368002 2.734477 16 17 18 19 20 16 O 0.000000 17 N 2.282090 0.000000 18 C 2.779708 1.456146 0.000000 19 H 3.439833 2.114382 1.098335 0.000000 20 H 3.617306 2.101966 1.096179 1.782321 0.000000 21 H 2.308917 2.071708 1.089480 1.783365 1.789237 22 C 3.594321 1.451527 2.486489 2.783361 2.768567 23 C 4.127181 2.511664 3.814829 4.264856 4.024589 24 O 5.348158 3.609325 4.771844 5.137187 4.803137 25 H 4.345490 2.084128 2.611105 2.897283 2.454494 26 H 4.075103 2.120849 2.932717 2.814436 3.379798 27 H 5.607353 4.735396 6.156779 6.615779 6.451453 28 C 5.633616 4.977129 6.277303 7.023255 6.341897 29 C 5.546636 5.306872 6.485259 7.375027 6.508417 30 C 6.655344 6.321837 7.367660 8.304840 7.217285 31 C 7.669247 6.980111 8.011700 8.884415 7.749212 32 C 7.767986 6.776724 7.883350 8.635573 7.646883 33 C 6.799459 5.787206 7.018381 7.697284 6.936096 34 H 7.119790 5.883602 7.129161 7.675039 7.076153 35 H 8.711762 7.549180 8.608025 9.304427 8.300992 36 O 8.727689 8.103636 9.023001 9.939390 8.662603 37 C 8.425222 8.123114 8.958286 9.955135 8.618966 38 O 7.215513 7.152362 8.062163 9.071256 7.864839 39 H 8.465257 8.100007 8.776266 9.791863 8.327682 40 H 9.269463 9.110490 9.966688 10.974155 9.658535 41 H 4.902022 5.096750 6.249389 7.169910 6.393244 42 H 7.105346 6.980832 8.427262 8.978976 8.813093 43 H 8.669856 9.130718 10.541312 11.077665 11.076598 44 H 9.125723 10.129216 11.428627 11.962643 12.091080 45 H 7.743343 9.205438 10.329927 10.864402 11.083784 46 H 5.278924 6.868584 7.916087 8.480706 8.681714 47 H 2.707895 3.829745 4.891473 5.719368 5.410006 48 H 2.572089 4.073006 5.106324 5.671939 5.903867 21 22 23 24 25 21 H 0.000000 22 C 3.387318 0.000000 23 C 4.558504 1.523949 0.000000 24 O 5.614564 2.376171 1.225842 0.000000 25 H 3.629270 1.093908 2.107508 2.531122 0.000000 26 H 3.850818 1.103018 2.139946 2.771695 1.760445 27 H 6.733022 3.961969 2.496021 2.376159 4.565325 28 C 6.708733 4.524466 3.125261 3.116208 4.884779 29 C 6.721324 5.203997 4.025294 4.260709 5.538473 30 C 7.606721 6.184276 5.053528 5.097182 6.324856 31 C 8.399777 6.583382 5.381864 5.102790 6.567680 32 C 8.424651 6.111678 4.805101 4.260443 6.076272 33 C 7.592481 5.053440 3.629105 3.121525 5.190902 34 H 7.815662 4.925103 3.487461 2.694063 5.048585 35 H 9.224540 6.751041 5.479030 4.739550 6.603784 36 O 9.359382 7.776752 6.662954 6.374202 7.667196 37 C 9.131848 8.051902 7.059817 7.008240 7.999323 38 O 8.157345 7.214810 6.223928 6.369792 7.323277 39 H 8.927444 8.095013 7.268686 7.249730 7.927477 40 H 10.093259 9.068769 8.032667 7.980772 9.059089 41 H 6.323710 5.267539 4.251439 4.758044 5.735576 42 H 8.769660 6.537964 5.130508 5.132919 7.230110 43 H 10.686531 8.939881 7.676980 7.859414 9.762558 44 H 11.354968 10.247816 9.198111 9.636968 11.173234 45 H 10.050016 9.654033 8.897865 9.621422 10.634238 46 H 7.586931 7.484037 6.925819 7.824842 8.457403 47 H 4.688307 4.545770 4.096146 5.113996 5.314819 48 H 4.852046 4.823438 4.576574 5.669098 5.794356 26 27 28 29 30 26 H 0.000000 27 H 4.261431 0.000000 28 C 5.252625 2.130051 0.000000 29 C 6.072561 3.417187 1.412933 0.000000 30 C 7.114497 4.507329 2.382359 1.377477 0.000000 31 C 7.464896 4.724631 2.767673 2.426291 1.394389 32 C 6.866891 3.962094 2.450619 2.851281 2.421763 33 C 5.717270 2.558516 1.396378 2.436016 2.747023 34 H 5.415201 2.281933 2.143034 3.411641 3.830989 35 H 7.442772 4.640986 3.437250 3.935854 3.409984 36 O 8.701687 6.095810 4.124992 3.572341 2.263625 37 C 9.048657 6.671802 4.562136 3.588586 2.237317 38 O 8.202439 5.818142 3.705717 2.477419 1.376098 39 H 9.137359 7.238673 5.134527 4.163895 2.895971 40 H 10.052330 7.442877 5.362045 4.351692 3.046586 41 H 6.130050 3.810068 2.186270 1.084446 2.148798 42 H 6.851294 2.787769 3.237501 3.884835 4.797293 43 H 9.174677 5.494349 5.844124 6.057605 6.857368 44 H 10.469853 7.373394 7.623249 7.545261 8.390645 45 H 9.902002 7.660563 7.812306 7.532002 8.514620 46 H 7.796974 6.244409 6.330637 6.021667 7.157422 47 H 5.235231 4.401931 3.884747 3.455254 4.632507 48 H 5.178990 4.805272 5.009630 4.913103 6.198023 31 32 33 34 35 31 C 0.000000 32 C 1.379440 0.000000 33 C 2.374116 1.407379 0.000000 34 H 3.359692 2.155089 1.084658 0.000000 35 H 2.154358 1.084587 2.181949 2.505930 0.000000 36 O 1.374089 2.481712 3.698325 4.613517 2.807981 37 C 2.236791 3.591491 4.549489 5.575689 4.139286 38 O 2.263462 3.571505 4.107178 5.190469 4.417066 39 H 2.895195 4.164874 5.121239 6.114557 4.644421 40 H 3.045177 4.355547 5.350351 6.366848 4.816699 41 H 3.410213 3.935428 3.427034 4.317358 5.019953 42 H 5.158724 4.735265 3.755478 3.860178 5.432594 43 H 7.406163 7.260233 6.483798 6.674143 7.943898 44 H 9.207918 9.293345 8.518852 8.825937 10.092733 45 H 9.597477 9.840634 8.983599 9.392819 10.788532 46 H 8.347358 8.599484 7.652207 8.095407 9.622161 47 H 5.833874 6.130787 5.257217 5.831389 7.185293 48 H 7.319818 7.420442 6.345435 6.700406 8.433884 36 37 38 39 40 36 O 0.000000 37 C 1.432851 0.000000 38 O 2.318398 1.430983 0.000000 39 H 2.075711 1.099150 2.075807 0.000000 40 H 2.071172 1.093977 2.070407 1.806264 0.000000 41 H 4.410820 4.127157 2.793785 4.640360 4.798285 42 H 6.329414 6.762670 5.838602 7.634231 7.173198 43 H 8.350586 8.526251 7.531063 9.492655 8.647477 44 H 10.072155 9.948402 8.805082 10.856093 9.980789 45 H 10.493980 10.125225 8.804304 10.864176 10.265891 46 H 9.342053 8.933832 7.524052 9.506704 9.294360 47 H 6.875211 6.498084 5.136442 6.802246 7.185492 48 H 8.450907 8.167790 6.799456 8.523492 8.826988 41 42 43 44 45 41 H 0.000000 42 H 4.064353 0.000000 43 H 5.890865 2.841899 0.000000 44 H 7.056445 5.018465 2.485064 0.000000 45 H 6.753542 5.965085 4.314489 2.474586 0.000000 46 H 5.116418 5.402224 5.022686 4.308558 2.478885 47 H 2.557477 5.043441 6.439899 6.993157 5.918124 48 H 4.094982 5.346220 6.345062 6.577996 5.229719 46 47 48 46 H 0.000000 47 H 3.645669 0.000000 48 H 2.821511 1.747738 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.267681 1.598822 0.982049 2 6 0 1.943526 0.524129 0.193913 3 6 0 3.258957 -0.055710 0.269591 4 6 0 4.384654 0.160394 1.081823 5 6 0 5.524510 -0.606256 0.872004 6 6 0 5.565248 -1.588435 -0.137976 7 6 0 4.468886 -1.822824 -0.961493 8 6 0 3.323707 -1.050728 -0.747891 9 7 0 2.107607 -1.050131 -1.408694 10 6 0 1.284551 -0.104272 -0.825598 11 6 0 -0.135817 0.124741 -1.233503 12 7 0 -0.600944 1.444371 -0.704061 13 6 0 0.284635 2.351206 0.071158 14 1 0 0.891666 2.935855 -0.640756 15 6 0 -0.514293 3.366738 0.908998 16 8 0 -0.062547 3.790113 1.966979 17 7 0 -1.706561 3.768227 0.384364 18 6 0 -2.483182 4.804064 1.050896 19 1 0 -2.472004 5.737255 0.471785 20 1 0 -3.523017 4.477785 1.168761 21 1 0 -2.037932 4.983899 2.028842 22 6 0 -2.124061 3.368049 -0.946982 23 6 0 -1.660745 1.982822 -1.381615 24 8 0 -2.236828 1.423436 -2.307847 25 1 0 -3.216990 3.348677 -0.989017 26 1 0 -1.793803 4.093292 -1.709609 27 1 0 -0.208287 0.186178 -2.326367 28 6 0 -1.048766 -1.023907 -0.788054 29 6 0 -0.999017 -1.488804 0.545278 30 6 0 -1.832696 -2.532846 0.880534 31 6 0 -2.685399 -3.129400 -0.047552 32 6 0 -2.745651 -2.698133 -1.356457 33 6 0 -1.909450 -1.622807 -1.710232 34 1 0 -1.958556 -1.224645 -2.717972 35 1 0 -3.412041 -3.162213 -2.075402 36 8 0 -3.369626 -4.161223 0.548515 37 6 0 -3.036408 -4.092767 1.940399 38 8 0 -1.951076 -3.172731 2.093044 39 1 0 -3.906549 -3.732674 2.507248 40 1 0 -2.726435 -5.082503 2.288430 41 1 0 -0.322512 -1.055686 1.273819 42 1 0 1.823079 -1.711351 -2.115208 43 1 0 4.503381 -2.578976 -1.741581 44 1 0 6.469922 -2.173855 -0.277293 45 1 0 6.400077 -0.449225 1.495937 46 1 0 4.362584 0.913494 1.865386 47 1 0 0.728436 1.202833 1.852862 48 1 0 1.973664 2.333368 1.377590 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1658889 0.1515256 0.0967173 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2729.0158016983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/385260/Gau-25353.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000578 0.000154 0.004411 Ang= 0.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -1314.94060552 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 -0.000007137 -0.000023421 -0.000023994 2 6 0.000026961 0.000009774 0.000031443 3 6 0.000004622 0.000030393 -0.000085700 4 6 0.000004643 0.000005469 0.000023359 5 6 -0.000000957 -0.000001133 0.000000914 6 6 0.000002210 -0.000002861 0.000012443 7 6 -0.000008181 0.000006492 0.000000830 8 6 -0.000074520 -0.000068285 0.000047196 9 7 0.000032735 0.000093668 -0.000030501 10 6 -0.000007875 -0.000050546 0.000070087 11 6 -0.000001651 -0.000024500 0.000052356 12 7 -0.000020838 0.000072905 0.000022083 13 6 0.000046082 0.000005581 -0.000056778 14 1 -0.000002950 0.000003517 0.000004757 15 6 0.000013582 0.000047338 0.000027823 16 8 -0.000004456 0.000002912 0.000010491 17 7 0.000030454 -0.000100301 -0.000070958 18 6 0.000010072 0.000008778 0.000028037 19 1 0.000005668 -0.000001023 0.000002493 20 1 -0.000001472 -0.000006454 -0.000007273 21 1 0.000000112 0.000004546 -0.000001289 22 6 0.000004390 0.000075468 0.000041327 23 6 -0.000020144 -0.000078751 -0.000027314 24 8 0.000023092 0.000011835 -0.000028458 25 1 -0.000006249 0.000009915 0.000003583 26 1 -0.000019517 0.000007842 -0.000000167 27 1 0.000007487 0.000000379 -0.000004844 28 6 0.000004804 -0.000015951 -0.000018465 29 6 0.000001302 0.000017889 0.000015811 30 6 0.000018748 0.000002667 -0.000020864 31 6 -0.000034465 -0.000008036 -0.000004635 32 6 -0.000012097 0.000018777 0.000022728 33 6 0.000000905 -0.000008361 -0.000013393 34 1 -0.000002414 -0.000000214 0.000000978 35 1 -0.000002319 0.000000306 -0.000013821 36 8 0.000007463 -0.000004210 0.000015546 37 6 0.000000307 -0.000003940 -0.000010368 38 8 0.000004716 -0.000005032 0.000021625 39 1 -0.000002079 -0.000003727 -0.000007558 40 1 -0.000005637 0.000005781 -0.000010243 41 1 -0.000003499 -0.000000200 -0.000007260 42 1 0.000006041 -0.000022423 -0.000018585 43 1 -0.000002795 -0.000001205 0.000001428 44 1 -0.000005821 -0.000002919 0.000000952 45 1 -0.000004511 -0.000000117 0.000005062 46 1 -0.000000807 -0.000003680 0.000004043 47 1 -0.000006341 0.000001975 0.000000202 48 1 0.000002333 -0.000006916 -0.000005130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100301 RMS 0.000026673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067632 RMS 0.000011011 Search for a local minimum. Step number 30 out of a maximum of 288 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 21 22 23 24 25 26 27 28 29 30 DE= -1.08D-05 DEPred=-1.06D-06 R= 1.02D+01 TightC=F SS= 1.41D+00 RLast= 4.62D-02 DXNew= 6.3067D-01 1.3853D-01 Trust test= 1.02D+01 RLast= 4.62D-02 DXMaxT set to 3.75D-01 ITU= 1 1 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00084 0.00107 0.00125 0.00255 0.00410 Eigenvalues --- 0.00673 0.00814 0.01254 0.01358 0.01525 Eigenvalues --- 0.01847 0.01894 0.02237 0.02401 0.02548 Eigenvalues --- 0.02632 0.02716 0.02765 0.02810 0.02813 Eigenvalues --- 0.02814 0.02818 0.02823 0.02832 0.02847 Eigenvalues --- 0.02865 0.02866 0.02868 0.02869 0.02883 Eigenvalues --- 0.03055 0.03107 0.03610 0.03859 0.04164 Eigenvalues --- 0.04960 0.05532 0.05707 0.06133 0.06205 Eigenvalues --- 0.06632 0.06818 0.07021 0.07467 0.07548 Eigenvalues --- 0.07816 0.09303 0.09927 0.09974 0.10372 Eigenvalues --- 0.11787 0.11915 0.12039 0.15653 0.15829 Eigenvalues --- 0.15902 0.15979 0.15997 0.16000 0.16001 Eigenvalues --- 0.16004 0.16018 0.16092 0.16327 0.18138 Eigenvalues --- 0.19533 0.19689 0.20738 0.21607 0.22002 Eigenvalues --- 0.22436 0.22603 0.22785 0.23244 0.23585 Eigenvalues --- 0.23692 0.23871 0.24431 0.24596 0.24668 Eigenvalues --- 0.24856 0.24914 0.25173 0.25803 0.27989 Eigenvalues --- 0.28358 0.28602 0.30118 0.30360 0.30590 Eigenvalues --- 0.31588 0.31597 0.31745 0.31836 0.31893 Eigenvalues --- 0.32074 0.32140 0.32183 0.32230 0.32547 Eigenvalues --- 0.32685 0.32857 0.33242 0.33252 0.33312 Eigenvalues --- 0.33349 0.33384 0.33446 0.33519 0.34203 Eigenvalues --- 0.35896 0.37150 0.37710 0.38083 0.39521 Eigenvalues --- 0.41221 0.44457 0.45928 0.48362 0.49033 Eigenvalues --- 0.49898 0.50647 0.51083 0.51262 0.52765 Eigenvalues --- 0.53131 0.54213 0.55775 0.55894 0.56042 Eigenvalues --- 0.56850 0.56966 0.57180 0.58962 0.62695 Eigenvalues --- 0.73559 0.99668 1.00135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.11103292D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60097 -0.72405 -0.24818 0.63511 -0.26385 Iteration 1 RMS(Cart)= 0.00351535 RMS(Int)= 0.00000614 Iteration 2 RMS(Cart)= 0.00000780 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82379 0.00002 -0.00002 0.00003 0.00002 2.82381 R2 2.90440 -0.00002 -0.00021 0.00005 -0.00016 2.90424 R3 2.07518 0.00000 -0.00001 0.00004 0.00003 2.07521 R4 2.06528 0.00001 0.00001 0.00001 0.00002 2.06529 R5 2.72035 -0.00002 -0.00001 -0.00001 -0.00002 2.72033 R6 2.58315 0.00002 0.00003 0.00002 0.00005 2.58320 R7 2.65479 0.00000 0.00001 0.00000 0.00001 2.65480 R8 2.69213 0.00006 0.00005 0.00009 0.00014 2.69227 R9 2.62600 0.00000 0.00000 0.00001 0.00001 2.62602 R10 2.05417 0.00000 0.00000 0.00000 -0.00001 2.05417 R11 2.66337 0.00001 0.00001 0.00000 0.00001 2.66339 R12 2.05326 0.00000 0.00000 -0.00001 -0.00001 2.05325 R13 2.62878 0.00000 -0.00001 0.00001 0.00000 2.62878 R14 2.05326 0.00000 0.00000 -0.00001 -0.00001 2.05325 R15 2.64102 -0.00001 0.00004 -0.00002 0.00002 2.64104 R16 2.05407 0.00000 0.00000 0.00000 0.00000 2.05406 R17 2.61545 -0.00005 -0.00016 -0.00003 -0.00019 2.61526 R18 2.61307 -0.00007 -0.00001 -0.00010 -0.00010 2.61297 R19 1.90603 -0.00001 -0.00004 -0.00001 -0.00004 1.90599 R20 2.82593 0.00000 0.00005 -0.00001 0.00003 2.82597 R21 2.82707 0.00005 0.00018 -0.00005 0.00013 2.82720 R22 2.07300 0.00000 0.00002 0.00000 0.00003 2.07303 R23 2.89769 -0.00001 -0.00023 0.00001 -0.00022 2.89747 R24 2.80773 0.00004 0.00014 0.00004 0.00018 2.80792 R25 2.58567 0.00003 0.00031 -0.00003 0.00028 2.58595 R26 2.08481 -0.00001 0.00000 -0.00002 -0.00003 2.08478 R27 2.91016 0.00000 -0.00005 -0.00002 -0.00007 2.91009 R28 2.31647 -0.00001 -0.00008 0.00002 -0.00005 2.31642 R29 2.57581 0.00001 0.00006 0.00001 0.00007 2.57588 R30 2.75172 -0.00002 -0.00004 -0.00003 -0.00007 2.75164 R31 2.74299 -0.00002 -0.00007 -0.00003 -0.00010 2.74289 R32 2.07555 0.00000 0.00001 0.00001 0.00003 2.07558 R33 2.07148 0.00000 -0.00001 0.00001 0.00000 2.07147 R34 2.05882 0.00000 0.00001 -0.00003 -0.00002 2.05880 R35 2.87985 -0.00002 -0.00012 0.00000 -0.00012 2.87973 R36 2.06719 0.00001 0.00009 0.00002 0.00011 2.06730 R37 2.08440 -0.00001 -0.00003 -0.00002 -0.00005 2.08435 R38 2.31651 -0.00003 -0.00011 0.00000 -0.00012 2.31639 R39 2.67006 0.00001 0.00005 -0.00001 0.00004 2.67010 R40 2.63877 0.00001 -0.00009 0.00002 -0.00007 2.63870 R41 2.60305 -0.00001 -0.00006 -0.00001 -0.00006 2.60299 R42 2.04931 0.00000 0.00003 -0.00001 0.00002 2.04933 R43 2.63501 0.00002 0.00015 0.00002 0.00017 2.63519 R44 2.60045 0.00000 0.00002 0.00002 0.00003 2.60048 R45 2.60676 -0.00001 -0.00008 0.00001 -0.00007 2.60670 R46 2.59665 0.00000 0.00008 0.00001 0.00009 2.59674 R47 2.65956 0.00002 0.00011 0.00001 0.00012 2.65968 R48 2.04957 0.00000 -0.00001 -0.00001 -0.00002 2.04956 R49 2.04971 0.00000 0.00002 0.00002 0.00004 2.04975 R50 2.70770 0.00000 -0.00008 -0.00001 -0.00008 2.70761 R51 2.70417 -0.00001 -0.00002 -0.00004 -0.00006 2.70410 R52 2.07709 0.00000 0.00004 0.00003 0.00008 2.07717 R53 2.06732 -0.00001 -0.00008 -0.00006 -0.00013 2.06718 A1 1.90580 0.00002 0.00001 0.00007 0.00008 1.90588 A2 1.96168 -0.00001 -0.00011 -0.00001 -0.00013 1.96155 A3 1.96287 0.00000 -0.00002 0.00002 0.00000 1.96287 A4 1.90966 -0.00001 -0.00002 -0.00004 -0.00006 1.90961 A5 1.87407 -0.00001 0.00012 -0.00008 0.00004 1.87411 A6 1.84686 0.00001 0.00004 0.00003 0.00007 1.84693 A7 2.31210 0.00001 0.00002 -0.00006 -0.00004 2.31206 A8 2.10130 0.00000 -0.00003 0.00008 0.00005 2.10135 A9 1.86979 -0.00001 0.00001 -0.00002 -0.00001 1.86977 A10 2.34709 0.00003 0.00000 0.00006 0.00006 2.34715 A11 1.86013 -0.00001 -0.00002 0.00001 -0.00002 1.86011 A12 2.07596 -0.00001 0.00002 -0.00006 -0.00004 2.07592 A13 2.07728 0.00000 0.00000 0.00002 0.00002 2.07731 A14 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10256 A15 2.10333 0.00000 0.00000 -0.00001 -0.00001 2.10331 A16 2.11341 0.00001 -0.00001 0.00002 0.00001 2.11342 A17 2.08812 0.00000 0.00001 -0.00002 -0.00001 2.08811 A18 2.08165 0.00000 0.00001 -0.00001 0.00000 2.08166 A19 2.11632 0.00000 0.00002 -0.00002 0.00001 2.11633 A20 2.08452 0.00000 0.00000 0.00001 0.00001 2.08453 A21 2.08234 0.00000 -0.00002 0.00000 -0.00002 2.08233 A22 2.05131 0.00000 0.00001 0.00000 0.00001 2.05132 A23 2.11421 0.00000 -0.00002 0.00000 -0.00002 2.11419 A24 2.11766 0.00000 0.00001 0.00000 0.00001 2.11767 A25 2.13207 0.00000 -0.00004 0.00004 0.00000 2.13207 A26 1.87629 -0.00001 0.00000 -0.00005 -0.00005 1.87624 A27 2.27477 0.00001 0.00004 0.00002 0.00006 2.27482 A28 1.89860 0.00002 0.00008 0.00005 0.00013 1.89872 A29 2.19201 -0.00001 0.00016 0.00001 0.00016 2.19217 A30 2.18449 -0.00001 0.00009 0.00005 0.00013 2.18463 A31 1.91986 0.00001 -0.00006 0.00002 -0.00004 1.91982 A32 2.20300 0.00000 0.00022 0.00001 0.00022 2.20322 A33 2.15925 -0.00001 -0.00013 -0.00004 -0.00016 2.15909 A34 1.91119 0.00000 0.00015 0.00003 0.00018 1.91137 A35 1.92098 0.00000 -0.00010 0.00006 -0.00004 1.92094 A36 1.95146 0.00000 -0.00022 -0.00003 -0.00024 1.95122 A37 1.85733 0.00000 0.00015 0.00008 0.00023 1.85756 A38 1.95288 -0.00001 0.00001 -0.00016 -0.00014 1.95273 A39 1.86714 0.00000 0.00002 0.00002 0.00004 1.86718 A40 2.13852 0.00000 -0.00032 0.00000 -0.00033 2.13819 A41 1.99621 0.00001 -0.00044 -0.00005 -0.00050 1.99571 A42 2.07127 -0.00001 -0.00028 0.00006 -0.00023 2.07104 A43 1.97325 -0.00001 -0.00021 -0.00005 -0.00026 1.97299 A44 1.86496 0.00000 0.00019 0.00000 0.00019 1.86515 A45 1.90943 0.00000 -0.00001 -0.00016 -0.00017 1.90926 A46 1.89095 0.00000 0.00001 0.00006 0.00008 1.89103 A47 1.95749 0.00001 -0.00002 0.00014 0.00013 1.95762 A48 1.86196 0.00000 0.00006 0.00000 0.00006 1.86202 A49 2.10149 0.00001 0.00003 -0.00017 -0.00014 2.10135 A50 2.02486 -0.00002 0.00011 0.00008 0.00019 2.02505 A51 2.15653 0.00001 -0.00014 0.00008 -0.00006 2.15647 A52 2.09423 0.00000 -0.00004 0.00008 0.00005 2.09428 A53 2.12164 0.00002 0.00036 0.00022 0.00057 2.12221 A54 2.05167 -0.00002 -0.00032 -0.00011 -0.00043 2.05124 A55 1.93652 -0.00001 0.00002 -0.00005 -0.00003 1.93649 A56 1.92134 0.00000 -0.00009 0.00004 -0.00005 1.92129 A57 1.88634 0.00001 0.00012 -0.00003 0.00009 1.88643 A58 1.89573 0.00000 0.00003 -0.00010 -0.00008 1.89565 A59 1.90591 0.00000 -0.00007 0.00007 -0.00001 1.90591 A60 1.91802 0.00000 -0.00001 0.00009 0.00007 1.91810 A61 2.00947 0.00002 0.00042 0.00020 0.00062 2.01009 A62 1.90445 0.00001 -0.00009 0.00001 -0.00007 1.90438 A63 1.94632 0.00000 0.00004 -0.00007 -0.00003 1.94630 A64 1.85115 0.00000 -0.00020 0.00004 -0.00016 1.85099 A65 1.88540 -0.00001 -0.00008 -0.00011 -0.00019 1.88521 A66 1.85899 0.00000 -0.00014 -0.00009 -0.00024 1.85875 A67 2.03975 0.00000 0.00018 0.00014 0.00032 2.04007 A68 2.16347 0.00002 -0.00005 -0.00005 -0.00009 2.16338 A69 2.07992 -0.00001 -0.00013 -0.00009 -0.00022 2.07970 A70 2.09398 -0.00001 -0.00009 -0.00006 -0.00015 2.09383 A71 2.09025 0.00001 0.00007 0.00004 0.00011 2.09036 A72 2.09877 0.00000 0.00001 0.00003 0.00003 2.09880 A73 2.04626 0.00000 0.00001 -0.00002 -0.00001 2.04624 A74 2.12294 -0.00001 -0.00006 -0.00002 -0.00008 2.12286 A75 2.11386 0.00000 0.00005 0.00005 0.00010 2.11396 A76 2.13221 0.00000 -0.00004 0.00002 -0.00002 2.13218 A77 2.23821 0.00000 0.00011 -0.00001 0.00010 2.23831 A78 1.91231 0.00000 -0.00008 -0.00002 -0.00008 1.91223 A79 2.12293 0.00000 0.00004 0.00000 0.00004 2.12297 A80 1.91457 -0.00001 -0.00009 -0.00005 -0.00012 1.91444 A81 2.24545 0.00001 0.00004 0.00005 0.00008 2.24553 A82 2.03918 0.00000 -0.00006 -0.00001 -0.00006 2.03911 A83 2.12004 0.00001 0.00004 0.00003 0.00008 2.12012 A84 2.12394 0.00000 0.00001 -0.00003 -0.00001 2.12393 A85 2.12694 0.00000 0.00004 -0.00001 0.00003 2.12697 A86 2.07606 0.00000 0.00006 0.00002 0.00008 2.07614 A87 2.07959 0.00000 -0.00010 -0.00001 -0.00011 2.07948 A88 1.84389 0.00000 -0.00019 -0.00015 -0.00032 1.84357 A89 1.88675 0.00001 -0.00009 -0.00005 -0.00012 1.88663 A90 1.90977 0.00000 -0.00001 -0.00001 -0.00002 1.90975 A91 1.90891 0.00000 0.00002 0.00005 0.00007 1.90897 A92 1.91217 0.00000 -0.00001 -0.00002 -0.00004 1.91213 A93 1.91011 0.00000 -0.00002 0.00001 -0.00001 1.91010 A94 1.93546 0.00000 0.00009 0.00002 0.00011 1.93557 A95 1.84442 0.00000 -0.00019 -0.00017 -0.00033 1.84409 D1 2.58326 0.00000 -0.00006 0.00056 0.00050 2.58376 D2 -0.55653 0.00000 -0.00016 0.00058 0.00042 -0.55612 D3 -1.57741 0.00000 -0.00015 0.00056 0.00040 -1.57701 D4 1.56599 0.00000 -0.00025 0.00057 0.00032 1.56631 D5 0.50480 0.00000 -0.00020 0.00060 0.00040 0.50520 D6 -2.63500 0.00000 -0.00030 0.00061 0.00032 -2.63468 D7 0.85024 -0.00001 0.00074 -0.00018 0.00056 0.85080 D8 -1.22847 0.00000 0.00072 -0.00022 0.00049 -1.22798 D9 3.04528 -0.00001 0.00055 -0.00015 0.00040 3.04568 D10 -1.30347 -0.00001 0.00089 -0.00018 0.00071 -1.30277 D11 2.90101 0.00000 0.00086 -0.00023 0.00064 2.90164 D12 0.89157 0.00000 0.00070 -0.00015 0.00055 0.89212 D13 2.98304 0.00000 0.00079 -0.00016 0.00063 2.98367 D14 0.90433 0.00000 0.00076 -0.00020 0.00056 0.90489 D15 -1.10511 0.00000 0.00060 -0.00013 0.00047 -1.10463 D16 -0.00701 0.00001 -0.00055 0.00038 -0.00017 -0.00718 D17 3.13793 0.00001 -0.00007 0.00009 0.00002 3.13795 D18 3.13296 0.00001 -0.00046 0.00037 -0.00009 3.13287 D19 -0.00529 0.00000 0.00001 0.00008 0.00009 -0.00520 D20 3.13645 0.00000 0.00035 -0.00002 0.00033 3.13678 D21 -0.05363 0.00000 0.00115 -0.00039 0.00076 -0.05287 D22 -0.00375 0.00000 0.00027 -0.00001 0.00026 -0.00349 D23 3.08936 0.00000 0.00107 -0.00038 0.00070 3.09005 D24 3.14060 0.00000 0.00061 -0.00021 0.00040 3.14101 D25 0.00330 0.00000 0.00059 -0.00027 0.00032 0.00363 D26 -0.00465 0.00000 0.00009 0.00011 0.00019 -0.00445 D27 3.14124 0.00000 0.00007 0.00005 0.00012 3.14136 D28 -3.13998 0.00000 -0.00045 0.00012 -0.00033 -3.14030 D29 0.01228 0.00000 -0.00029 -0.00012 -0.00041 0.01187 D30 0.00434 0.00000 -0.00006 -0.00011 -0.00017 0.00417 D31 -3.12659 -0.00001 0.00010 -0.00036 -0.00026 -3.12685 D32 0.00127 0.00000 -0.00005 -0.00003 -0.00008 0.00119 D33 -3.13901 0.00000 -0.00009 0.00001 -0.00008 -3.13909 D34 3.13857 0.00000 -0.00003 0.00003 0.00000 3.13857 D35 -0.00171 0.00000 -0.00007 0.00007 -0.00001 -0.00171 D36 0.00272 0.00000 -0.00002 -0.00005 -0.00007 0.00266 D37 -3.13953 0.00000 -0.00002 -0.00001 -0.00003 -3.13956 D38 -3.14018 0.00000 0.00003 -0.00009 -0.00006 -3.14024 D39 0.00075 0.00000 0.00002 -0.00005 -0.00003 0.00072 D40 -0.00307 0.00000 0.00004 0.00004 0.00009 -0.00298 D41 3.13868 0.00000 0.00008 0.00008 0.00016 3.13884 D42 3.13918 0.00000 0.00005 0.00001 0.00006 3.13924 D43 -0.00225 0.00000 0.00008 0.00004 0.00013 -0.00213 D44 -0.00045 0.00000 -0.00001 0.00004 0.00003 -0.00042 D45 3.12780 0.00000 -0.00021 0.00034 0.00014 3.12793 D46 3.14099 0.00000 -0.00004 0.00000 -0.00004 3.14095 D47 -0.01395 0.00000 -0.00024 0.00031 0.00007 -0.01388 D48 -0.01478 0.00000 0.00046 0.00012 0.00058 -0.01420 D49 -3.02538 -0.00001 -0.00213 -0.00079 -0.00292 -3.02830 D50 3.13866 0.00000 0.00064 -0.00015 0.00048 3.13914 D51 0.12805 -0.00001 -0.00195 -0.00106 -0.00301 0.12504 D52 0.01172 0.00000 -0.00046 -0.00007 -0.00053 0.01119 D53 -3.08285 0.00000 -0.00125 0.00029 -0.00096 -3.08381 D54 3.02303 0.00001 0.00212 0.00083 0.00295 3.02598 D55 -0.07155 0.00001 0.00133 0.00118 0.00252 -0.06903 D56 0.34019 -0.00001 -0.00249 -0.00027 -0.00276 0.33742 D57 2.37614 0.00000 -0.00228 -0.00012 -0.00241 2.37373 D58 -1.83442 0.00000 -0.00246 -0.00007 -0.00254 -1.83696 D59 -2.85618 -0.00001 -0.00158 -0.00069 -0.00227 -2.85845 D60 -0.82023 0.00000 -0.00138 -0.00054 -0.00191 -0.82214 D61 1.25240 0.00000 -0.00156 -0.00049 -0.00204 1.25035 D62 0.02559 0.00001 0.00301 0.00072 0.00373 0.02933 D63 2.74885 0.00000 0.00024 0.00075 0.00099 2.74984 D64 -2.05017 0.00001 0.00297 0.00059 0.00356 -2.04661 D65 0.67308 0.00000 0.00020 0.00062 0.00082 0.67390 D66 2.19938 0.00000 0.00286 0.00059 0.00345 2.20283 D67 -1.36056 0.00000 0.00008 0.00063 0.00071 -1.35985 D68 0.85644 0.00000 0.00285 0.00078 0.00362 0.86006 D69 -2.26473 0.00000 0.00339 0.00068 0.00406 -2.26066 D70 -1.29475 0.00000 0.00280 0.00088 0.00367 -1.29107 D71 1.86727 0.00000 0.00334 0.00078 0.00411 1.87138 D72 2.96074 0.00000 0.00260 0.00085 0.00345 2.96420 D73 -0.16043 0.00000 0.00315 0.00075 0.00389 -0.15653 D74 -0.61964 0.00000 -0.00235 -0.00052 -0.00288 -0.62251 D75 1.44399 0.00000 -0.00223 -0.00052 -0.00275 1.44124 D76 -2.78865 0.00000 -0.00216 -0.00039 -0.00255 -2.79120 D77 2.95734 0.00000 0.00057 -0.00053 0.00004 2.95738 D78 -1.26221 0.00000 0.00069 -0.00052 0.00017 -1.26204 D79 0.78833 0.00000 0.00076 -0.00039 0.00037 0.78870 D80 -3.07508 -0.00001 0.00022 -0.00045 -0.00023 -3.07531 D81 0.05598 0.00001 0.00068 -0.00020 0.00048 0.05646 D82 -0.33455 -0.00001 -0.00245 -0.00044 -0.00288 -0.33743 D83 2.79652 0.00000 -0.00199 -0.00018 -0.00217 2.79434 D84 0.40927 0.00000 0.00055 0.00056 0.00112 0.41039 D85 -2.75809 0.00000 0.00036 0.00044 0.00080 -2.75729 D86 2.61334 0.00000 0.00026 0.00048 0.00074 2.61408 D87 -0.55403 -0.00001 0.00007 0.00036 0.00043 -0.55360 D88 -1.60208 0.00000 0.00030 0.00064 0.00095 -1.60114 D89 1.51374 0.00000 0.00011 0.00052 0.00063 1.51437 D90 -3.05715 0.00000 0.00083 -0.00058 0.00024 -3.05691 D91 -0.10933 0.00002 0.00083 0.00050 0.00133 -0.10800 D92 0.05777 0.00000 0.00064 -0.00072 -0.00008 0.05769 D93 3.00559 0.00002 0.00064 0.00037 0.00101 3.00660 D94 1.90530 0.00001 -0.00238 0.00236 -0.00002 1.90528 D95 -2.27885 0.00000 -0.00239 0.00223 -0.00017 -2.27902 D96 -0.18387 0.00001 -0.00239 0.00234 -0.00005 -0.18392 D97 -1.05016 -0.00001 -0.00245 0.00129 -0.00117 -1.05132 D98 1.04887 -0.00002 -0.00246 0.00115 -0.00132 1.04756 D99 -3.13933 -0.00001 -0.00246 0.00126 -0.00120 -3.14053 D100 0.57773 -0.00002 -0.00245 -0.00134 -0.00379 0.57394 D101 2.65614 -0.00001 -0.00249 -0.00115 -0.00365 2.65249 D102 -1.57827 -0.00002 -0.00270 -0.00130 -0.00400 -1.58226 D103 -2.75310 0.00000 -0.00242 -0.00026 -0.00268 -2.75578 D104 -0.67469 0.00000 -0.00246 -0.00007 -0.00254 -0.67723 D105 1.37409 0.00000 -0.00267 -0.00022 -0.00289 1.37120 D106 -0.34335 0.00003 0.00326 0.00128 0.00453 -0.33882 D107 2.80825 0.00001 0.00282 0.00104 0.00386 2.81211 D108 -2.45112 0.00001 0.00325 0.00111 0.00436 -2.44676 D109 0.70048 0.00000 0.00281 0.00087 0.00368 0.70416 D110 1.84459 0.00003 0.00355 0.00125 0.00480 1.84939 D111 -1.28700 0.00001 0.00311 0.00101 0.00412 -1.28288 D112 -3.12924 0.00000 0.00073 -0.00015 0.00059 -3.12865 D113 -0.00481 0.00000 0.00100 -0.00003 0.00097 -0.00384 D114 -0.00817 0.00000 0.00019 -0.00004 0.00015 -0.00802 D115 3.11626 0.00000 0.00046 0.00007 0.00053 3.11679 D116 3.11799 0.00000 -0.00071 0.00011 -0.00059 3.11740 D117 -0.06109 0.00000 -0.00076 0.00008 -0.00068 -0.06177 D118 -0.00312 0.00000 -0.00016 0.00002 -0.00015 -0.00327 D119 3.10098 0.00000 -0.00022 -0.00002 -0.00024 3.10075 D120 0.01315 0.00000 -0.00007 0.00002 -0.00004 0.01311 D121 3.11876 0.00000 -0.00022 -0.00015 -0.00037 3.11839 D122 -3.11137 0.00000 -0.00033 -0.00009 -0.00042 -3.11179 D123 -0.00576 0.00000 -0.00049 -0.00026 -0.00075 -0.00651 D124 -0.00686 0.00000 -0.00010 0.00003 -0.00006 -0.00693 D125 3.11341 0.00000 -0.00015 -0.00012 -0.00027 3.11314 D126 -3.11846 0.00000 0.00003 0.00017 0.00021 -3.11826 D127 0.00181 0.00000 -0.00002 0.00002 0.00000 0.00180 D128 3.05126 -0.00001 -0.00122 -0.00102 -0.00224 3.04902 D129 -0.12266 -0.00001 -0.00136 -0.00117 -0.00253 -0.12519 D130 -0.00467 0.00000 0.00013 -0.00006 0.00006 -0.00461 D131 -3.13841 0.00000 0.00026 0.00004 0.00031 -3.13810 D132 -3.12056 0.00000 0.00020 0.00012 0.00032 -3.12024 D133 0.02889 0.00000 0.00033 0.00023 0.00056 0.02945 D134 0.11968 0.00000 0.00140 0.00114 0.00253 0.12222 D135 -3.04516 0.00000 0.00133 0.00097 0.00231 -3.04285 D136 0.00950 0.00000 0.00000 0.00004 0.00004 0.00954 D137 -3.09453 0.00000 0.00006 0.00007 0.00013 -3.09441 D138 -3.13997 0.00000 -0.00013 -0.00007 -0.00020 -3.14017 D139 0.03919 0.00000 -0.00008 -0.00004 -0.00012 0.03907 D140 -0.19463 -0.00001 -0.00224 -0.00186 -0.00411 -0.19874 D141 1.88680 -0.00001 -0.00231 -0.00192 -0.00423 1.88257 D142 -2.27308 -0.00001 -0.00219 -0.00188 -0.00407 -2.27715 D143 0.19570 0.00001 0.00223 0.00187 0.00411 0.19981 D144 -1.88421 0.00001 0.00230 0.00193 0.00422 -1.87999 D145 2.27339 0.00001 0.00220 0.00191 0.00411 2.27751 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.017477 0.001800 NO RMS Displacement 0.003515 0.001200 NO Predicted change in Energy=-4.427959D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042565 1.629964 0.556429 2 6 0 0.005574 0.751801 1.764497 3 6 0 1.094009 0.276517 2.577936 4 6 0 2.488882 0.441364 2.549838 5 6 0 3.261049 -0.181301 3.523035 6 6 0 2.667212 -0.970568 4.528437 7 6 0 1.289610 -1.156664 4.580506 8 6 0 0.515430 -0.528887 3.600829 9 7 0 -0.852937 -0.544226 3.394402 10 6 0 -1.145787 0.237141 2.291849 11 6 0 -2.536239 0.510220 1.813935 12 7 0 -2.489213 1.037249 0.414540 13 6 0 -1.216882 1.197976 -0.335922 14 1 0 -0.945225 0.221709 -0.772039 15 6 0 -1.355936 2.183774 -1.510791 16 8 0 -0.395297 2.850958 -1.877692 17 7 0 -2.579055 2.230680 -2.110639 18 6 0 -2.777571 3.053251 -3.295636 19 1 0 -2.906716 2.428917 -4.190005 20 1 0 -3.669190 3.679253 -3.174218 21 1 0 -1.897153 3.682415 -3.421954 22 6 0 -3.638548 1.306240 -1.750549 23 6 0 -3.650401 0.871066 -0.290168 24 8 0 -4.674708 0.390631 0.181549 25 1 0 -4.606525 1.782474 -1.932173 26 1 0 -3.613592 0.398589 -2.376757 27 1 0 -3.110842 -0.423431 1.774725 28 6 0 -3.286398 1.458467 2.756814 29 6 0 -2.678618 2.662895 3.176811 30 6 0 -3.396486 3.465168 4.036097 31 6 0 -4.664901 3.112456 4.495766 32 6 0 -5.275179 1.938427 4.105931 33 6 0 -4.559212 1.115004 3.216968 34 1 0 -5.021803 0.204604 2.851305 35 1 0 -6.263161 1.668243 4.462586 36 8 0 -5.127228 4.073683 5.362106 37 6 0 -4.168589 5.137079 5.306079 38 8 0 -3.017691 4.661299 4.601320 39 1 0 -4.602097 5.991984 4.768095 40 1 0 -3.881409 5.420757 6.322783 41 1 0 -1.682105 2.940685 2.851482 42 1 0 -1.535401 -0.955979 4.012454 43 1 0 0.833947 -1.767857 5.355296 44 1 0 3.296496 -1.443626 5.277281 45 1 0 4.340587 -0.058683 3.512216 46 1 0 2.956538 1.050312 1.780364 47 1 0 -0.152006 2.691583 0.815127 48 1 0 0.867054 1.562219 -0.045608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494294 0.000000 3 C 2.685164 1.439537 0.000000 4 C 3.434337 2.622966 1.404862 0.000000 5 C 4.795341 3.815921 2.408085 1.389628 0.000000 6 C 5.466489 4.205976 2.799043 2.437254 1.409403 7 C 5.072788 3.636054 2.470334 2.848782 2.440522 8 C 3.773640 2.296133 1.424688 2.437310 2.768626 9 N 3.665774 2.252403 2.265134 3.585029 4.131965 10 C 2.483694 1.366970 2.258336 3.649532 4.594683 11 C 3.008913 2.553746 3.717124 5.079186 6.083401 12 N 2.521415 2.850935 4.254231 5.449405 6.649295 13 C 1.536855 2.470877 3.831432 4.757390 6.070076 14 H 2.136072 2.760259 3.922220 4.782908 6.025182 15 C 2.510985 3.825149 5.133960 5.857245 7.228384 16 O 2.745941 4.222878 5.357089 5.807551 7.192448 17 N 3.729329 4.887133 6.268404 7.113767 8.465385 18 C 4.934006 6.216713 7.562951 8.290178 9.665482 19 H 5.600922 6.837416 8.151298 8.859364 10.214967 20 H 5.591934 6.816508 8.206946 9.009472 10.381970 21 H 4.845574 6.253651 7.519699 8.087275 9.474610 22 C 4.284629 5.093386 6.495630 7.535698 8.810670 23 C 3.782742 4.195477 5.575745 6.777985 7.963425 24 O 4.809702 4.953908 6.247703 7.545091 8.629535 25 H 5.200590 5.999926 7.423280 8.498929 9.773148 26 H 4.782479 5.511180 6.835598 7.843045 9.077693 27 H 3.887802 3.330664 4.337724 5.718880 6.611823 28 C 3.923462 3.510149 4.540590 5.867810 6.793010 29 C 3.857736 3.584940 4.504016 5.659625 6.594616 30 C 5.169608 4.908823 5.697216 6.781586 7.608071 31 C 6.251572 5.903038 6.699676 7.880227 8.638039 32 C 6.330432 5.897181 6.757460 8.058739 8.814772 33 C 5.267234 4.804047 5.750681 7.111574 7.932879 34 H 5.664884 5.172532 6.122340 7.520460 8.319000 35 H 7.345430 6.885970 7.721188 9.042240 9.747520 36 O 7.410809 7.093895 7.802170 8.894252 9.583854 37 C 7.202993 7.014065 7.665687 8.600496 9.309347 38 O 5.865280 5.698410 6.342434 7.234554 8.002253 39 H 7.586481 7.596826 8.361159 9.274268 10.074160 40 H 7.896688 7.595114 8.077244 8.922448 9.499281 41 H 3.110201 2.970018 3.857385 4.871830 5.884942 42 H 4.567250 3.216275 3.238932 4.504072 4.883194 43 H 5.944963 4.464159 3.458443 3.935743 3.430039 44 H 6.548490 5.290531 3.885396 3.412386 2.161504 45 H 5.549794 4.743811 3.394923 2.145933 1.086533 46 H 3.290688 2.966066 2.168847 1.087019 2.155575 47 H 1.098152 2.165385 3.239227 3.879046 5.218733 48 H 1.092907 2.162269 2.930448 3.259291 4.637487 6 7 8 9 10 6 C 0.000000 7 C 1.391089 0.000000 8 C 2.384471 1.397578 0.000000 9 N 3.722801 2.524367 1.383935 0.000000 10 C 4.582558 3.621021 2.249415 1.382722 0.000000 11 C 6.052863 5.006948 3.685840 2.538353 1.495436 12 N 6.895230 6.037220 4.651140 3.749406 2.443207 13 C 6.591718 5.999841 4.634756 4.133164 2.798828 14 H 6.524283 5.961890 4.671068 4.237264 3.070484 15 C 7.912513 7.433796 6.081874 5.635239 4.277104 16 O 8.063591 7.785131 6.501305 6.287423 4.977986 17 N 9.047023 8.438725 7.057756 6.401958 5.040869 18 C 10.346637 9.813203 8.440189 7.835986 6.466312 19 H 10.892034 10.362789 9.008706 8.401240 7.065352 20 H 11.004623 10.397670 9.006706 8.301557 6.934955 21 H 10.280681 9.879854 8.536692 8.088115 6.714314 22 C 9.185430 8.392549 7.018580 6.136316 4.868040 23 C 8.156151 7.227645 5.869742 4.837863 3.652638 24 O 8.640144 7.570867 6.282875 5.079598 4.114634 25 H 10.110686 9.263796 7.886122 6.919203 5.675132 26 H 9.434235 8.652382 7.323972 6.466560 5.283182 27 H 6.424033 5.270106 4.061481 2.781382 2.136637 28 C 6.669657 5.577150 4.372165 3.215436 2.507996 29 C 6.603548 5.683856 4.535329 3.696767 3.002834 30 C 7.529049 6.604332 5.607586 4.791311 4.304440 31 C 8.392379 7.327262 6.395008 5.395869 5.050629 32 C 8.468904 7.273326 6.314581 5.121139 4.820493 33 C 7.634839 6.420937 5.348058 4.064604 3.643894 34 H 7.957056 6.684094 5.635667 4.270263 3.916318 35 H 9.312315 8.064636 7.177695 5.941933 5.740006 36 O 9.321629 8.315241 7.491685 6.592913 6.324350 37 C 9.199797 8.362392 7.546595 6.850204 6.498640 38 O 8.002585 7.238921 6.357827 5.765441 5.330184 39 H 10.068636 9.265559 8.370984 7.659327 7.155145 40 H 9.324867 8.546194 7.882861 7.302608 7.113504 41 H 6.084951 5.348727 4.174759 3.623105 2.812468 42 H 4.234194 2.888536 2.134889 1.008606 2.129745 43 H 2.163383 1.086962 2.171326 2.861460 4.162219 44 H 1.086532 2.143697 3.373658 4.644561 5.609961 45 H 2.159728 3.413981 3.854966 5.217501 5.628241 46 H 3.423386 3.935758 3.430302 4.433934 4.213305 47 H 5.928575 5.573629 4.310108 4.196954 3.031929 48 H 5.529689 5.382547 4.218159 4.385106 3.357241 11 12 13 14 15 11 C 0.000000 12 N 1.496088 0.000000 13 C 2.614497 1.485885 0.000000 14 H 3.049889 2.111155 1.103219 0.000000 15 C 3.904831 2.511123 1.539951 2.136384 0.000000 16 O 4.867319 3.595602 2.405079 2.904796 1.225797 17 N 4.285336 2.794437 2.464065 2.914998 1.363099 18 C 5.712527 4.232354 3.825925 4.212323 2.441866 19 H 6.313949 4.828342 4.384600 4.516825 3.105351 20 H 6.017311 4.609959 4.497386 5.014485 3.217856 21 H 6.155144 4.697460 4.019801 4.461469 2.488250 22 C 3.815007 2.465955 2.806663 3.063932 2.457208 23 C 2.408073 1.368425 2.455805 2.823445 2.911648 24 O 2.692961 2.291023 3.588334 3.853168 4.134444 25 H 4.465204 3.247373 3.792010 4.145722 3.302262 26 H 4.328401 3.076273 3.247807 3.118748 3.005627 27 H 1.097001 2.090481 3.266631 3.404718 4.546628 28 C 1.533275 2.509815 3.730384 4.411741 4.739747 29 C 2.551805 3.210722 4.077002 4.955547 4.894145 30 C 3.796017 4.453493 5.385664 6.296576 6.047626 31 C 4.300587 5.069172 6.236928 7.066977 6.920291 32 C 3.846403 4.711697 6.062021 6.744643 6.853337 33 C 2.535091 3.484902 4.878636 5.456286 5.809902 34 H 2.710639 3.611804 5.061879 5.454117 6.031880 35 H 4.716600 5.570234 6.979381 7.600934 7.747765 36 O 5.656944 6.376320 7.485186 8.363885 8.064187 37 C 6.022248 6.599702 7.487408 8.455439 7.943724 38 O 5.023223 5.562567 6.293955 7.271730 6.801284 39 H 6.560837 6.925830 7.777736 8.795560 8.028975 40 H 6.800924 7.487368 8.322856 9.272959 8.844261 41 H 2.777266 3.195806 3.662377 4.589741 4.439451 42 H 2.825757 4.222287 4.863060 4.962522 6.355824 43 H 5.393424 6.582028 6.737361 6.683417 8.219132 44 H 7.059254 7.954585 7.671812 7.573626 8.993391 45 H 7.106232 7.579105 6.875523 6.809792 7.918938 46 H 5.519368 5.614433 4.681656 4.735514 5.542009 47 H 3.382385 2.891337 2.165580 3.041146 2.667810 48 H 4.018334 3.428099 2.135356 2.368338 2.734003 16 17 18 19 20 16 O 0.000000 17 N 2.282062 0.000000 18 C 2.779698 1.456107 0.000000 19 H 3.439788 2.114338 1.098348 0.000000 20 H 3.617379 2.101894 1.096177 1.782282 0.000000 21 H 2.309034 2.071732 1.089468 1.783362 1.789273 22 C 3.594579 1.451475 2.486086 2.783331 2.767484 23 C 4.127458 2.512061 3.815311 4.264821 4.025421 24 O 5.348555 3.609940 4.772786 5.137207 4.804922 25 H 4.345005 2.084076 2.611317 2.899145 2.453375 26 H 4.076838 2.120765 2.930956 2.812432 3.376655 27 H 5.606778 4.735310 6.156862 6.614799 6.452582 28 C 5.637033 4.978830 6.279681 7.024545 6.344728 29 C 5.549497 5.306020 6.484962 7.374060 6.507672 30 C 6.660127 6.322540 7.369331 8.305567 7.218646 31 C 7.675862 6.983757 8.016948 8.888254 7.755086 32 C 7.774941 6.782348 7.890758 8.641340 7.655733 33 C 6.804946 5.792163 7.024604 7.701972 6.943686 34 H 7.125388 5.890067 7.136963 7.681224 7.085879 35 H 8.719505 7.556207 8.617284 9.311911 8.312258 36 O 8.735039 8.107513 9.028769 9.943780 8.668927 37 C 8.430341 8.122899 8.959172 9.955003 8.619171 38 O 7.220241 7.151972 8.062591 9.071011 7.864341 39 H 8.469339 8.096734 8.774326 9.788633 8.324625 40 H 9.273868 9.110177 9.966821 10.973598 9.657687 41 H 4.901939 5.092276 6.244980 7.165481 6.387727 42 H 7.105380 6.981138 8.427639 8.978773 8.814006 43 H 8.669522 9.131105 10.541574 11.077827 11.077088 44 H 9.125044 10.129363 11.428522 11.962690 12.091010 45 H 7.742461 9.205385 10.329528 10.864426 11.083189 46 H 5.278114 6.868476 7.915652 8.480779 8.680984 47 H 2.708480 3.829244 4.891091 5.719159 5.409339 48 H 2.571169 4.072697 5.105796 5.671731 5.903181 21 22 23 24 25 21 H 0.000000 22 C 3.387073 0.000000 23 C 4.559128 1.523886 0.000000 24 O 5.615683 2.375914 1.225781 0.000000 25 H 3.629039 1.093967 2.107372 2.531738 0.000000 26 H 3.849950 1.102992 2.139730 2.769650 1.760315 27 H 6.733238 3.962044 2.496123 2.376254 4.565542 28 C 6.712163 4.523660 3.124362 3.114429 4.882040 29 C 6.722634 5.200082 4.021809 4.256660 5.531156 30 C 7.610370 6.181006 5.050782 5.093542 6.317903 31 C 8.406876 6.582724 5.381282 5.101068 6.564348 32 C 8.433363 6.113638 4.806750 4.261104 6.077016 33 C 7.599569 5.055731 3.631177 3.122792 5.192438 34 H 7.823835 4.929914 3.491957 2.698643 5.054086 35 H 9.234982 6.754457 5.481850 4.741599 6.606848 36 O 9.367294 7.775909 6.662280 6.372427 7.663373 37 C 9.135318 8.046880 7.055875 7.003266 7.989835 38 O 8.160070 7.210279 6.220357 6.365429 7.314271 39 H 8.929039 8.085626 7.260548 7.239947 7.912875 40 H 10.095495 9.064597 8.030204 7.977860 9.050260 41 H 6.320792 5.260966 4.245878 4.752578 5.725124 42 H 8.770177 6.538583 5.130680 5.132684 7.229767 43 H 10.686651 8.941270 7.677536 7.859517 9.762725 44 H 11.354602 10.249244 9.198569 9.636964 11.173258 45 H 10.049275 9.655377 8.898227 9.621370 10.634004 46 H 7.586198 7.485186 6.926101 7.824788 8.456886 47 H 4.688299 4.545090 4.095696 5.113769 5.311956 48 H 4.851370 4.824189 4.576560 5.668805 5.793765 26 27 28 29 30 26 H 0.000000 27 H 4.261840 0.000000 28 C 5.252043 2.129990 0.000000 29 C 6.069875 3.417319 1.412954 0.000000 30 C 7.111662 4.507394 2.382338 1.377443 0.000000 31 C 7.463371 4.724581 2.767653 2.426328 1.394481 32 C 6.867112 3.961976 2.450659 2.851359 2.421838 33 C 5.718148 2.558247 1.396340 2.436024 2.747029 34 H 5.417870 2.281495 2.143066 3.411695 3.831013 35 H 7.443713 4.640777 3.437264 3.935924 3.410081 36 O 8.699852 6.095831 4.124992 3.572328 2.263638 37 C 9.043633 6.671475 4.561711 3.588229 2.237026 38 O 8.198741 5.818316 3.705744 2.477462 1.376115 39 H 9.127548 7.234754 5.131189 4.161105 2.893808 40 H 10.048677 7.445344 5.363760 4.353120 3.047690 41 H 6.125960 3.810246 2.186250 1.084456 2.148837 42 H 6.853886 2.788020 3.236074 3.886064 4.796951 43 H 9.179256 5.494482 5.842817 6.059329 6.857215 44 H 10.475084 7.373105 7.622951 7.548343 8.392425 45 H 9.907475 7.660007 7.813019 7.535829 8.517880 46 H 7.802115 6.243801 6.332005 6.025402 7.161060 47 H 5.237225 4.402142 3.887819 3.458633 4.636780 48 H 5.183096 4.804173 5.011536 4.916021 6.201557 31 32 33 34 35 31 C 0.000000 32 C 1.379404 0.000000 33 C 2.374091 1.407440 0.000000 34 H 3.359649 2.155094 1.084679 0.000000 35 H 2.154365 1.084578 2.181989 2.505881 0.000000 36 O 1.374136 2.481770 3.698383 4.613569 2.808135 37 C 2.236522 3.591138 4.549072 5.575232 4.139026 38 O 2.263483 3.571511 4.107179 5.190486 4.417092 39 H 2.893059 4.162070 5.117887 6.110975 4.641897 40 H 3.046327 4.357024 5.352104 6.368667 4.818136 41 H 3.410315 3.935524 3.427016 4.317375 5.020044 42 H 5.155534 4.729934 3.750361 3.853598 5.425945 43 H 7.402269 7.253887 6.478387 6.667111 7.935531 44 H 9.206112 9.288916 8.514907 8.820211 10.086352 45 H 9.598036 9.838897 8.981711 9.389380 10.785404 46 H 8.349382 8.599894 7.652093 8.094199 9.621799 47 H 5.838703 6.135433 5.260980 5.834895 7.190090 48 H 7.323240 7.423196 6.347344 6.701780 8.436529 36 37 38 39 40 36 O 0.000000 37 C 1.432808 0.000000 38 O 2.318239 1.430950 0.000000 39 H 2.075691 1.099190 2.075784 0.000000 40 H 2.071129 1.093907 2.070319 1.806308 0.000000 41 H 4.410872 4.126960 2.793964 4.637908 4.799753 42 H 6.326159 6.762582 5.839329 7.632157 7.176639 43 H 8.346211 8.526778 7.532440 9.492656 8.651404 44 H 10.070105 9.951583 8.808859 10.859804 9.986749 45 H 10.494668 10.130152 8.809576 10.870116 10.272525 46 H 9.344352 8.938668 7.529173 9.512079 9.300101 47 H 6.880265 6.502464 5.140738 6.806021 7.189653 48 H 8.454717 8.171774 6.803638 8.526792 8.831343 41 42 43 44 45 41 H 0.000000 42 H 4.068583 0.000000 43 H 5.896607 2.841861 0.000000 44 H 7.063508 5.018447 2.485027 0.000000 45 H 6.760591 5.965116 4.314481 2.474601 0.000000 46 H 5.122286 5.402309 5.022710 4.308565 2.478865 47 H 2.559296 5.043946 6.439864 6.993064 5.917908 48 H 4.097744 5.346118 6.345098 6.578027 5.229805 46 47 48 46 H 0.000000 47 H 3.645339 0.000000 48 H 2.821731 1.747802 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.273953 1.597265 0.980327 2 6 0 1.945598 0.518858 0.193658 3 6 0 3.259060 -0.065366 0.269609 4 6 0 4.386064 0.148344 1.080674 5 6 0 5.523282 -0.622331 0.871242 6 6 0 5.560082 -1.606301 -0.137155 7 6 0 4.462317 -1.838568 -0.959405 8 6 0 3.319790 -1.062414 -0.746238 9 7 0 2.103194 -1.059079 -1.405903 10 6 0 1.283850 -0.109148 -0.824332 11 6 0 -0.135699 0.124373 -1.232596 12 7 0 -0.597215 1.445233 -0.702869 13 6 0 0.292470 2.351033 0.069039 14 1 0 0.900475 2.932026 -0.645013 15 6 0 -0.501775 3.371041 0.905823 16 8 0 -0.046499 3.795784 1.961709 17 7 0 -1.693855 3.775045 0.382597 18 6 0 -2.465761 4.815086 1.047973 19 1 0 -2.452733 5.746721 0.466377 20 1 0 -3.506421 4.492483 1.168629 21 1 0 -2.018045 4.996074 2.024566 22 6 0 -2.116689 3.372130 -0.946182 23 6 0 -1.656081 1.985936 -1.380387 24 8 0 -2.233863 1.427321 -2.305944 25 1 0 -3.209845 3.353276 -0.983881 26 1 0 -1.789296 4.095672 -1.711618 27 1 0 -0.207647 0.186091 -2.325494 28 6 0 -1.051990 -1.021585 -0.787488 29 6 0 -1.006787 -1.483735 0.546983 30 6 0 -1.842770 -2.525987 0.881935 31 6 0 -2.693549 -3.123397 -0.047502 32 6 0 -2.749465 -2.694751 -1.357423 33 6 0 -1.910783 -1.621185 -1.710916 34 1 0 -1.956586 -1.224976 -2.719604 35 1 0 -3.414510 -3.159243 -2.077334 36 8 0 -3.380552 -4.153336 0.548737 37 6 0 -3.053573 -4.079987 1.941807 38 8 0 -1.965385 -3.163520 2.095282 39 1 0 -3.924932 -3.713844 2.502960 40 1 0 -2.749083 -5.069267 2.295703 41 1 0 -0.332109 -1.049640 1.276652 42 1 0 1.816707 -1.719104 -2.112711 43 1 0 4.493753 -2.596213 -1.738169 44 1 0 6.462759 -2.194845 -0.276225 45 1 0 6.399821 -0.467095 1.494246 46 1 0 4.367041 0.902789 1.863018 47 1 0 0.734231 1.204574 1.852354 48 1 0 1.982684 2.330271 1.373833 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1658555 0.1515418 0.0966842 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2728.9387453897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/385260/Gau-25353.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000372 0.000024 0.001591 Ang= 0.19 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) = -1314.94060900 A.U. after 9 cycles NFock= 9 Conv=0.33D-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 0.000026011 -0.000010807 0.000000570 2 6 0.000012632 0.000016184 0.000037419 3 6 -0.000003752 0.000001781 -0.000050489 4 6 -0.000001937 0.000005337 0.000024114 5 6 -0.000010438 -0.000001529 0.000002260 6 6 -0.000001413 0.000001289 0.000005060 7 6 -0.000009704 0.000015702 -0.000002789 8 6 -0.000003515 -0.000038946 0.000024045 9 7 -0.000005987 0.000045353 -0.000031057 10 6 0.000016045 -0.000040607 0.000017257 11 6 0.000010649 -0.000002049 0.000013973 12 7 -0.000033588 -0.000000634 -0.000011678 13 6 -0.000003591 0.000021267 -0.000010543 14 1 0.000002278 0.000005013 0.000004703 15 6 -0.000051285 -0.000013170 0.000003023 16 8 0.000015660 0.000028324 -0.000012040 17 7 0.000037808 -0.000084425 -0.000040504 18 6 0.000015007 0.000015782 0.000012703 19 1 0.000006438 0.000000558 0.000007671 20 1 0.000001172 0.000004596 -0.000007354 21 1 0.000005070 0.000010577 -0.000000736 22 6 -0.000002072 0.000055502 0.000018492 23 6 0.000053833 -0.000022287 0.000006034 24 8 -0.000014922 -0.000001802 -0.000012972 25 1 -0.000001843 0.000007129 0.000003818 26 1 -0.000009647 0.000001316 0.000001828 27 1 0.000003631 -0.000002937 -0.000003024 28 6 -0.000003874 0.000005853 0.000006675 29 6 0.000001161 0.000003073 -0.000004333 30 6 -0.000017853 -0.000008482 -0.000005272 31 6 0.000004373 0.000018492 -0.000002475 32 6 0.000008562 -0.000004799 -0.000011480 33 6 -0.000022434 0.000006806 0.000005417 34 1 0.000003522 0.000000164 -0.000000971 35 1 -0.000003581 -0.000001329 -0.000005248 36 8 0.000002371 -0.000007460 0.000005729 37 6 0.000003025 0.000001362 -0.000010899 38 8 0.000001479 -0.000003681 0.000011525 39 1 -0.000004856 0.000002045 -0.000004336 40 1 -0.000005384 0.000001917 -0.000001232 41 1 -0.000000243 -0.000005637 0.000004098 42 1 -0.000004772 -0.000010464 -0.000000061 43 1 -0.000005305 -0.000004241 0.000000554 44 1 -0.000002471 -0.000002915 0.000002717 45 1 -0.000000551 0.000000518 0.000005558 46 1 0.000000934 -0.000003736 0.000000480 47 1 -0.000003244 0.000002313 -0.000000043 48 1 -0.000003401 -0.000006318 0.000003815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084425 RMS 0.000016888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040831 RMS 0.000007221 Search for a local minimum. Step number 31 out of a maximum of 288 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 21 22 23 24 25 26 27 28 29 30 31 DE= -3.48D-06 DEPred=-4.43D-07 R= 7.85D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 6.3067D-01 7.0665D-02 Trust test= 7.85D+00 RLast= 2.36D-02 DXMaxT set to 3.75D-01 ITU= 1 1 1 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00085 0.00102 0.00123 0.00251 0.00310 Eigenvalues --- 0.00548 0.00794 0.01226 0.01355 0.01519 Eigenvalues --- 0.01854 0.01903 0.02237 0.02393 0.02547 Eigenvalues --- 0.02650 0.02708 0.02747 0.02809 0.02813 Eigenvalues --- 0.02814 0.02818 0.02823 0.02834 0.02852 Eigenvalues --- 0.02865 0.02866 0.02868 0.02873 0.02887 Eigenvalues --- 0.03060 0.03113 0.03604 0.03879 0.04171 Eigenvalues --- 0.04892 0.05554 0.05710 0.06123 0.06204 Eigenvalues --- 0.06632 0.06819 0.07021 0.07469 0.07539 Eigenvalues --- 0.07814 0.09281 0.09941 0.09978 0.10373 Eigenvalues --- 0.11789 0.11909 0.12037 0.15648 0.15827 Eigenvalues --- 0.15908 0.15979 0.15994 0.16000 0.16001 Eigenvalues --- 0.16004 0.16018 0.16087 0.16338 0.18127 Eigenvalues --- 0.19434 0.19724 0.20721 0.21608 0.22002 Eigenvalues --- 0.22430 0.22591 0.22760 0.23230 0.23569 Eigenvalues --- 0.23689 0.23792 0.24416 0.24599 0.24656 Eigenvalues --- 0.24868 0.24930 0.25165 0.25871 0.28099 Eigenvalues --- 0.28341 0.28527 0.30203 0.30367 0.30638 Eigenvalues --- 0.31588 0.31595 0.31751 0.31838 0.31893 Eigenvalues --- 0.32076 0.32139 0.32185 0.32233 0.32501 Eigenvalues --- 0.32639 0.32934 0.33250 0.33259 0.33319 Eigenvalues --- 0.33352 0.33390 0.33443 0.33520 0.34173 Eigenvalues --- 0.35747 0.37073 0.37711 0.38034 0.39513 Eigenvalues --- 0.41358 0.44237 0.45535 0.48082 0.48970 Eigenvalues --- 0.49896 0.50674 0.51083 0.51314 0.52802 Eigenvalues --- 0.53239 0.54395 0.55506 0.55818 0.55898 Eigenvalues --- 0.56850 0.56992 0.57221 0.58965 0.62027 Eigenvalues --- 0.73674 0.99732 1.00067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-4.48956518D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.90329 -0.90659 -0.25603 0.46379 -0.20446 Iteration 1 RMS(Cart)= 0.00193636 RMS(Int)= 0.00000351 Iteration 2 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82381 0.00001 0.00000 0.00002 0.00002 2.82383 R2 2.90424 0.00002 -0.00002 0.00005 0.00003 2.90426 R3 2.07521 0.00000 0.00003 -0.00001 0.00002 2.07522 R4 2.06529 0.00000 0.00002 -0.00003 -0.00001 2.06529 R5 2.72033 -0.00002 -0.00004 0.00000 -0.00004 2.72029 R6 2.58320 0.00000 0.00006 -0.00003 0.00003 2.58323 R7 2.65480 0.00000 0.00001 -0.00001 0.00000 2.65480 R8 2.69227 0.00002 0.00016 -0.00003 0.00014 2.69241 R9 2.62602 0.00000 0.00000 0.00000 0.00000 2.62602 R10 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R11 2.66339 0.00000 0.00001 -0.00001 0.00000 2.66339 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R13 2.62878 0.00000 0.00000 0.00000 0.00000 2.62878 R14 2.05325 0.00000 0.00000 0.00000 0.00000 2.05324 R15 2.64104 -0.00001 -0.00001 -0.00001 -0.00002 2.64102 R16 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R17 2.61526 -0.00001 -0.00015 0.00005 -0.00010 2.61515 R18 2.61297 -0.00004 -0.00015 0.00002 -0.00013 2.61284 R19 1.90599 0.00001 0.00000 -0.00002 -0.00001 1.90598 R20 2.82597 0.00000 -0.00001 0.00002 0.00001 2.82597 R21 2.82720 0.00001 0.00008 0.00003 0.00012 2.82731 R22 2.07303 0.00000 0.00001 0.00000 0.00001 2.07304 R23 2.89747 0.00002 -0.00008 0.00005 -0.00003 2.89744 R24 2.80792 0.00001 0.00015 -0.00005 0.00011 2.80802 R25 2.58595 -0.00002 0.00010 -0.00002 0.00008 2.58603 R26 2.08478 -0.00001 -0.00003 0.00000 -0.00003 2.08475 R27 2.91009 0.00001 -0.00007 0.00003 -0.00003 2.91006 R28 2.31642 0.00003 -0.00003 0.00005 0.00002 2.31644 R29 2.57588 -0.00003 0.00002 -0.00009 -0.00006 2.57582 R30 2.75164 0.00000 -0.00007 0.00005 -0.00002 2.75162 R31 2.74289 -0.00002 -0.00007 -0.00004 -0.00012 2.74277 R32 2.07558 -0.00001 0.00002 -0.00003 -0.00001 2.07557 R33 2.07147 0.00000 0.00001 0.00001 0.00002 2.07149 R34 2.05880 0.00001 -0.00001 0.00000 -0.00001 2.05879 R35 2.87973 0.00000 -0.00005 0.00000 -0.00005 2.87968 R36 2.06730 0.00001 0.00009 0.00000 0.00008 2.06738 R37 2.08435 0.00000 -0.00003 0.00000 -0.00004 2.08431 R38 2.31639 0.00001 -0.00007 0.00004 -0.00003 2.31636 R39 2.67010 0.00000 0.00003 -0.00001 0.00002 2.67012 R40 2.63870 0.00001 -0.00001 -0.00001 -0.00002 2.63868 R41 2.60299 0.00000 -0.00004 0.00001 -0.00004 2.60295 R42 2.04933 0.00000 0.00001 0.00000 0.00000 2.04933 R43 2.63519 -0.00001 0.00010 -0.00003 0.00007 2.63526 R44 2.60048 0.00000 0.00002 0.00002 0.00005 2.60053 R45 2.60670 0.00001 -0.00003 0.00001 -0.00002 2.60667 R46 2.59674 0.00000 0.00005 0.00001 0.00006 2.59680 R47 2.65968 -0.00001 0.00007 -0.00003 0.00004 2.65972 R48 2.04956 0.00000 -0.00001 0.00000 0.00000 2.04955 R49 2.04975 0.00000 0.00002 -0.00002 0.00000 2.04975 R50 2.70761 0.00000 -0.00004 -0.00001 -0.00005 2.70757 R51 2.70410 0.00000 -0.00005 -0.00001 -0.00006 2.70404 R52 2.07717 0.00000 0.00006 0.00003 0.00009 2.07726 R53 2.06718 0.00000 -0.00009 -0.00002 -0.00011 2.06708 A1 1.90588 0.00001 0.00016 -0.00008 0.00008 1.90596 A2 1.96155 0.00000 -0.00007 0.00002 -0.00005 1.96150 A3 1.96287 0.00000 -0.00005 0.00002 -0.00003 1.96284 A4 1.90961 -0.00001 -0.00007 0.00001 -0.00007 1.90954 A5 1.87411 0.00000 -0.00001 0.00000 -0.00001 1.87411 A6 1.84693 0.00000 0.00003 0.00003 0.00006 1.84699 A7 2.31206 0.00001 -0.00010 0.00007 -0.00003 2.31203 A8 2.10135 0.00000 0.00013 -0.00009 0.00004 2.10139 A9 1.86977 0.00000 -0.00002 0.00002 0.00000 1.86977 A10 2.34715 0.00001 0.00008 0.00000 0.00008 2.34723 A11 1.86011 0.00000 -0.00002 0.00000 -0.00002 1.86009 A12 2.07592 -0.00001 -0.00006 0.00000 -0.00006 2.07586 A13 2.07731 0.00000 0.00003 0.00000 0.00003 2.07733 A14 2.10256 0.00000 -0.00001 0.00000 -0.00001 2.10255 A15 2.10331 0.00000 -0.00002 0.00000 -0.00002 2.10329 A16 2.11342 0.00000 0.00002 0.00000 0.00002 2.11344 A17 2.08811 0.00000 -0.00002 0.00000 -0.00002 2.08809 A18 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A19 2.11633 0.00000 -0.00001 0.00000 -0.00001 2.11632 A20 2.08453 0.00000 0.00001 -0.00001 0.00000 2.08454 A21 2.08233 0.00000 -0.00001 0.00001 0.00001 2.08233 A22 2.05132 0.00000 0.00001 0.00000 0.00001 2.05133 A23 2.11419 0.00000 -0.00001 0.00001 0.00000 2.11419 A24 2.11767 0.00000 0.00000 -0.00001 -0.00001 2.11767 A25 2.13207 0.00000 0.00001 0.00001 0.00002 2.13208 A26 1.87624 -0.00001 -0.00005 0.00000 -0.00006 1.87618 A27 2.27482 0.00000 0.00004 0.00000 0.00004 2.27486 A28 1.89872 0.00001 0.00010 -0.00001 0.00009 1.89882 A29 2.19217 0.00000 0.00005 0.00001 0.00006 2.19223 A30 2.18463 0.00000 0.00007 0.00001 0.00008 2.18471 A31 1.91982 0.00001 0.00000 -0.00001 -0.00001 1.91981 A32 2.20322 0.00000 0.00013 -0.00001 0.00012 2.20334 A33 2.15909 -0.00001 -0.00012 0.00000 -0.00012 2.15897 A34 1.91137 0.00001 0.00009 0.00002 0.00011 1.91148 A35 1.92094 0.00000 -0.00003 0.00003 0.00000 1.92093 A36 1.95122 0.00000 -0.00013 0.00002 -0.00011 1.95111 A37 1.85756 0.00000 0.00012 0.00000 0.00012 1.85768 A38 1.95273 -0.00001 -0.00014 -0.00006 -0.00019 1.95254 A39 1.86718 0.00001 0.00009 -0.00001 0.00009 1.86727 A40 2.13819 0.00000 -0.00011 -0.00013 -0.00024 2.13796 A41 1.99571 0.00001 -0.00028 0.00006 -0.00022 1.99549 A42 2.07104 0.00000 -0.00017 0.00006 -0.00011 2.07094 A43 1.97299 0.00000 -0.00006 -0.00004 -0.00010 1.97289 A44 1.86515 0.00000 0.00011 -0.00005 0.00005 1.86520 A45 1.90926 0.00001 -0.00010 0.00008 -0.00002 1.90925 A46 1.89103 0.00000 0.00001 -0.00005 -0.00004 1.89099 A47 1.95762 0.00000 0.00004 0.00007 0.00011 1.95772 A48 1.86202 0.00000 0.00001 -0.00001 0.00000 1.86202 A49 2.10135 0.00001 -0.00006 -0.00002 -0.00007 2.10128 A50 2.02505 0.00001 0.00011 0.00011 0.00022 2.02527 A51 2.15647 -0.00002 -0.00005 -0.00010 -0.00015 2.15632 A52 2.09428 -0.00002 0.00003 -0.00010 -0.00007 2.09421 A53 2.12221 0.00001 0.00044 0.00014 0.00058 2.12279 A54 2.05124 0.00002 -0.00026 0.00012 -0.00014 2.05110 A55 1.93649 -0.00001 -0.00003 -0.00001 -0.00004 1.93645 A56 1.92129 0.00001 -0.00001 0.00002 0.00001 1.92130 A57 1.88643 0.00001 0.00008 0.00000 0.00008 1.88651 A58 1.89565 0.00000 -0.00009 0.00003 -0.00006 1.89559 A59 1.90591 0.00000 0.00000 0.00001 0.00001 1.90592 A60 1.91810 -0.00001 0.00005 -0.00005 0.00000 1.91810 A61 2.01009 0.00000 0.00041 0.00014 0.00054 2.01064 A62 1.90438 0.00001 -0.00004 -0.00004 -0.00007 1.90431 A63 1.94630 0.00000 -0.00003 0.00008 0.00005 1.94635 A64 1.85099 0.00000 -0.00011 -0.00010 -0.00021 1.85078 A65 1.88521 -0.00001 -0.00011 -0.00009 -0.00020 1.88501 A66 1.85875 0.00000 -0.00018 0.00000 -0.00018 1.85857 A67 2.04007 0.00001 0.00024 0.00012 0.00035 2.04042 A68 2.16338 0.00002 -0.00006 0.00006 0.00000 2.16338 A69 2.07970 -0.00002 -0.00017 -0.00018 -0.00035 2.07935 A70 2.09383 -0.00001 -0.00010 -0.00005 -0.00015 2.09369 A71 2.09036 0.00001 0.00010 0.00004 0.00014 2.09050 A72 2.09880 0.00000 0.00000 0.00001 0.00001 2.09881 A73 2.04624 0.00000 0.00000 -0.00001 -0.00001 2.04623 A74 2.12286 0.00000 -0.00006 -0.00001 -0.00007 2.12279 A75 2.11396 0.00000 0.00006 0.00002 0.00008 2.11404 A76 2.13218 0.00000 0.00001 0.00000 0.00001 2.13220 A77 2.23831 0.00000 0.00004 0.00002 0.00007 2.23837 A78 1.91223 0.00000 -0.00006 -0.00003 -0.00009 1.91214 A79 2.12297 -0.00001 0.00000 -0.00001 -0.00001 2.12296 A80 1.91444 0.00000 -0.00007 -0.00001 -0.00009 1.91436 A81 2.24553 0.00000 0.00007 0.00001 0.00009 2.24562 A82 2.03911 0.00000 -0.00002 0.00002 -0.00001 2.03910 A83 2.12012 0.00000 0.00007 -0.00002 0.00005 2.12017 A84 2.12393 0.00000 -0.00005 0.00000 -0.00004 2.12388 A85 2.12697 0.00000 0.00002 -0.00001 0.00001 2.12697 A86 2.07614 0.00000 0.00003 -0.00002 0.00001 2.07615 A87 2.07948 0.00000 -0.00005 0.00003 -0.00002 2.07946 A88 1.84357 0.00000 -0.00021 -0.00007 -0.00030 1.84327 A89 1.88663 0.00000 -0.00008 -0.00005 -0.00015 1.88648 A90 1.90975 0.00000 -0.00002 0.00001 0.00000 1.90975 A91 1.90897 0.00000 0.00003 -0.00002 0.00001 1.90898 A92 1.91213 0.00000 0.00001 0.00003 0.00004 1.91217 A93 1.91010 0.00000 0.00000 0.00001 0.00002 1.91011 A94 1.93557 0.00000 0.00006 0.00003 0.00008 1.93566 A95 1.84409 0.00000 -0.00021 -0.00006 -0.00029 1.84380 D1 2.58376 0.00001 0.00067 -0.00017 0.00050 2.58426 D2 -0.55612 0.00001 0.00080 -0.00016 0.00063 -0.55549 D3 -1.57701 0.00000 0.00065 -0.00020 0.00045 -1.57656 D4 1.56631 0.00000 0.00077 -0.00020 0.00058 1.56688 D5 0.50520 0.00000 0.00060 -0.00013 0.00047 0.50567 D6 -2.63468 0.00000 0.00073 -0.00013 0.00060 -2.63408 D7 0.85080 -0.00001 -0.00022 0.00040 0.00018 0.85097 D8 -1.22798 0.00000 -0.00027 0.00052 0.00025 -1.22773 D9 3.04568 0.00000 -0.00029 0.00052 0.00022 3.04591 D10 -1.30277 0.00000 -0.00020 0.00042 0.00022 -1.30255 D11 2.90164 0.00000 -0.00025 0.00054 0.00029 2.90194 D12 0.89212 0.00000 -0.00027 0.00054 0.00027 0.89239 D13 2.98367 0.00000 -0.00019 0.00038 0.00019 2.98385 D14 0.90489 0.00000 -0.00024 0.00050 0.00026 0.90515 D15 -1.10463 0.00000 -0.00026 0.00049 0.00024 -1.10440 D16 -0.00718 0.00001 0.00035 0.00006 0.00041 -0.00677 D17 3.13795 0.00000 0.00020 -0.00011 0.00009 3.13804 D18 3.13287 0.00001 0.00024 0.00006 0.00030 3.13316 D19 -0.00520 0.00000 0.00009 -0.00011 -0.00002 -0.00522 D20 3.13678 0.00000 -0.00001 0.00012 0.00011 3.13689 D21 -0.05287 -0.00001 0.00003 -0.00015 -0.00012 -0.05298 D22 -0.00349 0.00000 0.00009 0.00013 0.00021 -0.00328 D23 3.09005 -0.00001 0.00013 -0.00015 -0.00002 3.09003 D24 3.14101 -0.00001 0.00002 -0.00021 -0.00019 3.14082 D25 0.00363 -0.00001 -0.00006 -0.00019 -0.00024 0.00339 D26 -0.00445 0.00000 0.00018 -0.00002 0.00016 -0.00429 D27 3.14136 0.00000 0.00010 0.00000 0.00011 3.14146 D28 -3.14030 0.00000 -0.00007 0.00017 0.00011 -3.14020 D29 0.01187 0.00000 -0.00023 0.00006 -0.00017 0.01170 D30 0.00417 0.00000 -0.00019 0.00003 -0.00015 0.00401 D31 -3.12685 -0.00001 -0.00035 -0.00008 -0.00043 -3.12728 D32 0.00119 0.00000 -0.00006 0.00000 -0.00006 0.00113 D33 -3.13909 0.00000 -0.00004 0.00003 -0.00001 -3.13909 D34 3.13857 0.00000 0.00001 -0.00002 -0.00001 3.13856 D35 -0.00171 0.00000 0.00004 0.00001 0.00005 -0.00166 D36 0.00266 0.00000 -0.00005 0.00000 -0.00006 0.00260 D37 -3.13956 0.00000 -0.00004 0.00001 -0.00003 -3.13960 D38 -3.14024 0.00000 -0.00008 -0.00003 -0.00011 -3.14035 D39 0.00072 0.00000 -0.00007 -0.00002 -0.00009 0.00063 D40 -0.00298 0.00000 0.00005 0.00002 0.00007 -0.00291 D41 3.13884 0.00000 0.00012 -0.00001 0.00011 3.13894 D42 3.13924 0.00000 0.00004 0.00000 0.00004 3.13928 D43 -0.00213 0.00000 0.00011 -0.00002 0.00008 -0.00204 D44 -0.00042 0.00000 0.00007 -0.00003 0.00004 -0.00038 D45 3.12793 0.00001 0.00027 0.00011 0.00038 3.12832 D46 3.14095 0.00000 0.00001 -0.00001 0.00000 3.14094 D47 -0.01388 0.00001 0.00021 0.00014 0.00034 -0.01354 D48 -0.01420 0.00000 0.00029 0.00001 0.00030 -0.01390 D49 -3.02830 0.00000 -0.00165 -0.00003 -0.00168 -3.02998 D50 3.13914 -0.00001 0.00011 -0.00011 -0.00001 3.13914 D51 0.12504 -0.00001 -0.00183 -0.00015 -0.00198 0.12306 D52 0.01119 0.00000 -0.00024 -0.00009 -0.00032 0.01087 D53 -3.08381 0.00001 -0.00029 0.00018 -0.00011 -3.08392 D54 3.02598 0.00000 0.00169 -0.00005 0.00164 3.02762 D55 -0.06903 0.00001 0.00164 0.00022 0.00185 -0.06717 D56 0.33742 0.00000 -0.00144 0.00028 -0.00116 0.33627 D57 2.37373 0.00000 -0.00125 0.00031 -0.00095 2.37279 D58 -1.83696 0.00001 -0.00124 0.00033 -0.00091 -1.83787 D59 -2.85845 0.00000 -0.00138 -0.00003 -0.00141 -2.85987 D60 -0.82214 0.00000 -0.00120 0.00000 -0.00120 -0.82334 D61 1.25035 0.00000 -0.00118 0.00002 -0.00116 1.24919 D62 0.02933 0.00000 0.00202 -0.00005 0.00197 0.03129 D63 2.74984 0.00000 0.00056 -0.00007 0.00049 2.75033 D64 -2.04661 0.00000 0.00193 -0.00009 0.00184 -2.04477 D65 0.67390 0.00000 0.00048 -0.00011 0.00037 0.67427 D66 2.20283 0.00000 0.00182 -0.00006 0.00176 2.20459 D67 -1.35985 0.00000 0.00036 -0.00007 0.00029 -1.35956 D68 0.86006 0.00000 0.00143 -0.00028 0.00115 0.86122 D69 -2.26066 0.00000 0.00156 -0.00042 0.00114 -2.25952 D70 -1.29107 0.00000 0.00151 -0.00027 0.00123 -1.28984 D71 1.87138 -0.00001 0.00163 -0.00041 0.00122 1.87261 D72 2.96420 0.00000 0.00138 -0.00024 0.00114 2.96533 D73 -0.15653 0.00000 0.00151 -0.00038 0.00113 -0.15541 D74 -0.62251 0.00001 -0.00130 -0.00026 -0.00156 -0.62408 D75 1.44124 0.00000 -0.00120 -0.00038 -0.00158 1.43966 D76 -2.79120 -0.00001 -0.00116 -0.00038 -0.00154 -2.79274 D77 2.95738 0.00000 0.00024 -0.00024 0.00000 2.95738 D78 -1.26204 -0.00001 0.00034 -0.00036 -0.00002 -1.26207 D79 0.78870 -0.00001 0.00039 -0.00037 0.00002 0.78872 D80 -3.07531 -0.00001 -0.00067 -0.00013 -0.00080 -3.07611 D81 0.05646 0.00000 -0.00012 -0.00004 -0.00016 0.05630 D82 -0.33743 -0.00001 -0.00205 -0.00019 -0.00224 -0.33967 D83 2.79434 0.00001 -0.00150 -0.00010 -0.00160 2.79274 D84 0.41039 0.00000 0.00036 0.00018 0.00055 0.41094 D85 -2.75729 0.00000 0.00020 0.00012 0.00032 -2.75697 D86 2.61408 0.00000 0.00024 0.00024 0.00048 2.61456 D87 -0.55360 0.00001 0.00007 0.00018 0.00025 -0.55335 D88 -1.60114 0.00000 0.00028 0.00021 0.00050 -1.60064 D89 1.51437 0.00000 0.00012 0.00015 0.00027 1.51464 D90 -3.05691 -0.00001 -0.00008 -0.00052 -0.00060 -3.05751 D91 -0.10800 0.00001 0.00117 0.00051 0.00168 -0.10632 D92 0.05769 0.00000 -0.00025 -0.00058 -0.00084 0.05685 D93 3.00660 0.00001 0.00100 0.00045 0.00145 3.00804 D94 1.90528 0.00001 0.00056 0.00003 0.00059 1.90587 D95 -2.27902 0.00000 0.00042 0.00007 0.00049 -2.27853 D96 -0.18392 0.00001 0.00053 0.00002 0.00055 -0.18337 D97 -1.05132 -0.00001 -0.00072 -0.00096 -0.00168 -1.05300 D98 1.04756 -0.00001 -0.00086 -0.00092 -0.00178 1.04578 D99 -3.14053 -0.00001 -0.00075 -0.00097 -0.00172 3.14094 D100 0.57394 -0.00002 -0.00280 -0.00105 -0.00385 0.57009 D101 2.65249 -0.00001 -0.00269 -0.00112 -0.00381 2.64868 D102 -1.58226 -0.00001 -0.00295 -0.00110 -0.00405 -1.58632 D103 -2.75578 0.00000 -0.00154 -0.00007 -0.00162 -2.75740 D104 -0.67723 0.00000 -0.00144 -0.00014 -0.00158 -0.67881 D105 1.37120 0.00000 -0.00170 -0.00012 -0.00182 1.36938 D106 -0.33882 0.00002 0.00320 0.00085 0.00405 -0.33477 D107 2.81211 0.00001 0.00268 0.00076 0.00344 2.81555 D108 -2.44676 0.00001 0.00307 0.00088 0.00396 -2.44280 D109 0.70416 0.00000 0.00255 0.00080 0.00335 0.70751 D110 1.84939 0.00002 0.00338 0.00098 0.00436 1.85374 D111 -1.28288 0.00000 0.00286 0.00089 0.00375 -1.27913 D112 -3.12865 0.00000 0.00019 -0.00024 -0.00005 -3.12870 D113 -0.00384 -0.00001 0.00043 -0.00032 0.00010 -0.00373 D114 -0.00802 0.00000 0.00007 -0.00010 -0.00003 -0.00806 D115 3.11679 0.00000 0.00030 -0.00018 0.00012 3.11690 D116 3.11740 0.00000 -0.00018 0.00019 0.00001 3.11741 D117 -0.06177 0.00000 -0.00020 0.00018 -0.00003 -0.06180 D118 -0.00327 0.00000 -0.00005 0.00005 0.00000 -0.00327 D119 3.10075 0.00000 -0.00007 0.00004 -0.00004 3.10071 D120 0.01311 0.00000 -0.00004 0.00007 0.00002 0.01313 D121 3.11839 0.00000 -0.00027 -0.00007 -0.00034 3.11805 D122 -3.11179 0.00000 -0.00027 0.00015 -0.00012 -3.11192 D123 -0.00651 0.00000 -0.00050 0.00001 -0.00049 -0.00700 D124 -0.00693 0.00000 0.00000 0.00002 0.00002 -0.00691 D125 3.11314 0.00000 -0.00017 -0.00010 -0.00028 3.11286 D126 -3.11826 0.00000 0.00019 0.00013 0.00032 -3.11794 D127 0.00180 0.00000 0.00001 0.00001 0.00003 0.00183 D128 3.04902 0.00000 -0.00162 -0.00043 -0.00205 3.04697 D129 -0.12519 0.00000 -0.00183 -0.00055 -0.00238 -0.12757 D130 -0.00461 0.00000 0.00001 -0.00007 -0.00005 -0.00466 D131 -3.13810 0.00000 0.00019 -0.00010 0.00009 -3.13801 D132 -3.12024 0.00000 0.00023 0.00008 0.00031 -3.11993 D133 0.02945 0.00000 0.00041 0.00004 0.00045 0.02990 D134 0.12222 0.00000 0.00181 0.00053 0.00233 0.12455 D135 -3.04285 0.00000 0.00161 0.00040 0.00201 -3.04084 D136 0.00954 0.00000 0.00001 0.00003 0.00004 0.00958 D137 -3.09441 0.00000 0.00003 0.00005 0.00008 -3.09433 D138 -3.14017 0.00000 -0.00017 0.00007 -0.00010 -3.14027 D139 0.03907 0.00000 -0.00015 0.00008 -0.00006 0.03901 D140 -0.19874 -0.00001 -0.00294 -0.00087 -0.00380 -0.20254 D141 1.88257 0.00000 -0.00299 -0.00086 -0.00385 1.87872 D142 -2.27715 0.00000 -0.00291 -0.00083 -0.00374 -2.28089 D143 0.19981 0.00001 0.00294 0.00088 0.00382 0.20363 D144 -1.87999 0.00000 0.00301 0.00088 0.00389 -1.87610 D145 2.27751 0.00000 0.00293 0.00082 0.00375 2.28126 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.012729 0.001800 NO RMS Displacement 0.001936 0.001200 NO Predicted change in Energy=-2.528713D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041967 1.629011 0.555638 2 6 0 0.005962 0.751399 1.764128 3 6 0 1.094301 0.276255 2.577737 4 6 0 2.489188 0.441028 2.549839 5 6 0 3.261178 -0.181323 3.523377 6 6 0 2.667174 -0.970170 4.529009 7 6 0 1.289545 -1.156101 4.581013 8 6 0 0.515531 -0.528666 3.601002 9 7 0 -0.852797 -0.543597 3.394650 10 6 0 -1.145495 0.237130 2.291689 11 6 0 -2.535976 0.510164 1.813818 12 7 0 -2.489110 1.038213 0.414736 13 6 0 -1.216825 1.197455 -0.336234 14 1 0 -0.946130 0.220698 -0.771810 15 6 0 -1.355261 2.182655 -1.511656 16 8 0 -0.393918 2.848357 -1.879440 17 7 0 -2.578428 2.230723 -2.111236 18 6 0 -2.776301 3.053479 -3.296197 19 1 0 -2.906803 2.429228 -4.190423 20 1 0 -3.666991 3.680751 -3.174452 21 1 0 -1.895068 3.681389 -3.423048 22 6 0 -3.640093 1.309519 -1.749504 23 6 0 -3.650606 0.872569 -0.289671 24 8 0 -4.674715 0.391768 0.182060 25 1 0 -4.606908 1.789210 -1.928466 26 1 0 -3.619812 0.402460 -2.376703 27 1 0 -3.110386 -0.423594 1.774104 28 6 0 -3.286226 1.457824 2.757186 29 6 0 -2.678978 2.662751 3.176554 30 6 0 -3.396757 3.464609 4.036271 31 6 0 -4.664590 3.111039 4.497002 32 6 0 -5.274297 1.936504 4.107836 33 6 0 -4.558415 1.113490 3.218390 34 1 0 -5.020659 0.202728 2.853183 35 1 0 -6.261832 1.665641 4.465209 36 8 0 -5.126695 4.071968 5.363838 37 6 0 -4.170159 5.137034 5.304338 38 8 0 -3.018327 4.660934 4.601388 39 1 0 -4.605261 5.989260 4.763303 40 1 0 -3.883672 5.424696 6.320057 41 1 0 -1.682962 2.941211 2.850270 42 1 0 -1.535304 -0.956082 4.012154 43 1 0 0.833734 -1.766890 5.356038 44 1 0 3.296339 -1.443006 5.278091 45 1 0 4.340721 -0.058733 3.512670 46 1 0 2.957011 1.049650 1.780208 47 1 0 -0.150683 2.690820 0.813901 48 1 0 0.867441 1.560374 -0.046609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494305 0.000000 3 C 2.685133 1.439515 0.000000 4 C 3.434369 2.622991 1.404862 0.000000 5 C 4.795368 3.815935 2.408105 1.389628 0.000000 6 C 5.466522 4.205998 2.799101 2.437267 1.409403 7 C 5.072812 3.636067 2.470400 2.848795 2.440517 8 C 3.773674 2.296157 1.424761 2.437329 2.768619 9 N 3.665741 2.252351 2.265103 3.584976 4.131901 10 C 2.483743 1.366985 2.258327 3.649539 4.594663 11 C 3.009138 2.553843 3.717149 5.079249 6.083399 12 N 2.521389 2.851053 4.254408 5.449655 6.649566 13 C 1.536870 2.470971 3.831598 4.757745 6.070432 14 H 2.136111 2.760272 3.922488 4.783650 6.025919 15 C 2.510969 3.825203 5.133990 5.857370 7.228517 16 O 2.745956 4.222880 5.356952 5.807413 7.192296 17 N 3.729330 4.887322 6.268601 7.114026 8.465685 18 C 4.933794 6.216707 7.562912 8.290139 9.665490 19 H 5.601135 6.837834 8.151816 8.860067 10.215756 20 H 5.591422 6.816249 8.206594 9.008987 10.381525 21 H 4.845223 6.253443 7.519355 8.086843 9.474188 22 C 4.285121 5.094195 6.496702 7.537023 8.812118 23 C 3.782727 4.195624 5.575999 6.778356 7.963842 24 O 4.809645 4.953889 6.247733 7.545218 8.629672 25 H 5.199531 5.999239 7.422849 8.498670 9.773043 26 H 4.785815 5.514933 6.839976 7.848070 9.082939 27 H 3.887549 3.330515 4.337627 5.718790 6.611768 28 C 3.924453 3.510514 4.540631 5.867902 6.792816 29 C 3.858969 3.585682 4.504618 5.660279 6.595036 30 C 5.170962 4.909444 5.697590 6.782025 7.608152 31 C 6.252952 5.903437 6.699583 7.880161 8.637441 32 C 6.331661 5.897337 6.756972 8.058256 8.813689 33 C 5.268236 4.804116 5.750183 7.111109 7.931935 34 H 5.665719 5.172427 6.121602 7.519748 8.317781 35 H 7.346618 6.885995 7.720469 9.041496 9.746078 36 O 7.412239 7.094242 7.801961 8.894042 9.583016 37 C 7.204051 7.014761 7.666555 8.601548 9.310291 38 O 5.866803 5.699196 6.343050 7.235273 8.002608 39 H 7.585504 7.595632 8.360631 9.274347 10.074442 40 H 7.899016 7.597727 8.080323 8.925515 9.502512 41 H 3.111281 2.971102 3.858686 4.873192 5.886239 42 H 4.567304 3.216305 3.238986 4.504089 4.883175 43 H 5.944984 4.464169 3.458510 3.935756 3.430037 44 H 6.548522 5.290551 3.885452 3.412394 2.161505 45 H 5.549817 4.743822 3.394931 2.145921 1.086534 46 H 3.290760 2.966125 2.168843 1.087019 2.155562 47 H 1.098161 2.165369 3.239017 3.878655 5.218358 48 H 1.092902 2.162256 2.930464 3.259531 4.637703 6 7 8 9 10 6 C 0.000000 7 C 1.391092 0.000000 8 C 2.384469 1.397567 0.000000 9 N 3.722758 2.524331 1.383880 0.000000 10 C 4.582534 3.620983 2.249389 1.382653 0.000000 11 C 6.052803 5.006837 3.685768 2.538215 1.495441 12 N 6.895513 6.037476 4.651372 3.749604 2.443356 13 C 6.592014 6.000037 4.634909 4.133192 2.798802 14 H 6.524785 5.962091 4.671133 4.237009 3.070024 15 C 7.912643 7.433902 6.081973 5.635313 4.277207 16 O 8.063476 7.785061 6.501279 6.287443 4.978121 17 N 9.047370 8.439075 7.058078 6.402299 5.041176 18 C 10.346740 9.813364 8.440336 7.836215 6.466516 19 H 10.892824 10.363494 9.009318 8.401783 7.065782 20 H 11.004364 10.397578 9.006634 8.301681 6.935068 21 H 10.280383 9.879680 8.536559 8.088130 6.714388 22 C 9.186856 8.393811 7.019690 6.137213 4.868704 23 C 8.156574 7.228012 5.870050 4.838128 3.652777 24 O 8.640265 7.570938 6.282915 5.079636 4.114589 25 H 10.110659 9.263711 7.885870 6.918880 5.674508 26 H 9.439236 8.656831 7.328098 6.469925 5.286159 27 H 6.424052 5.270171 4.061511 2.781597 2.136644 28 C 6.669144 5.576436 4.371673 3.214596 2.507890 29 C 6.603680 5.683777 4.535437 3.696373 3.003031 30 C 7.528700 6.603721 5.607290 4.790525 4.304459 31 C 8.391189 7.325795 6.394054 5.394563 5.050424 32 C 8.467178 7.271322 6.313164 5.119492 4.820090 33 C 7.633381 6.419223 5.346774 4.063079 3.643461 34 H 7.955304 6.682102 5.634143 4.268637 3.915783 35 H 9.310141 8.062192 7.175965 5.940075 5.739489 36 O 9.320112 8.313462 7.490536 6.591460 6.324084 37 C 9.200446 8.362722 7.546999 6.849917 6.498746 38 O 8.002468 7.238513 6.357741 5.764797 5.330314 39 H 10.068609 9.264889 8.369995 7.657181 7.153031 40 H 9.328223 8.549464 7.885985 7.305116 7.115912 41 H 6.086111 5.349695 4.175765 3.623452 2.812994 42 H 4.234166 2.888492 2.134867 1.008599 2.129719 43 H 2.163387 1.086964 2.171313 2.861446 4.162172 44 H 1.086530 2.143701 3.373654 4.644525 5.609933 45 H 2.159727 3.413978 3.854960 5.217437 5.628223 46 H 3.423388 3.935770 3.430335 4.433902 4.213354 47 H 5.928338 5.573526 4.310089 4.196985 3.032178 48 H 5.529826 5.382592 4.218175 4.384994 3.357160 11 12 13 14 15 11 C 0.000000 12 N 1.496149 0.000000 13 C 2.614431 1.485941 0.000000 14 H 3.049077 2.111163 1.103203 0.000000 15 C 3.905136 2.511244 1.539935 2.136361 0.000000 16 O 4.867824 3.595788 2.405023 2.904543 1.225807 17 N 4.285810 2.794743 2.464190 2.915246 1.363065 18 C 5.713008 4.232588 3.825986 4.212684 2.441778 19 H 6.314367 4.828755 4.384981 4.517605 3.105459 20 H 6.017861 4.610063 4.497283 5.014753 3.217651 21 H 6.155664 4.697644 4.019747 4.461606 2.488175 22 C 3.815142 2.466233 2.807510 3.065755 2.457519 23 C 2.407987 1.368466 2.455810 2.823399 2.911732 24 O 2.692742 2.291048 3.588142 3.852464 4.134577 25 H 4.464237 3.246485 3.791838 4.147213 3.301778 26 H 4.329754 3.078117 3.251135 3.123668 3.007590 27 H 1.097008 2.090632 3.266021 3.403056 4.546341 28 C 1.533258 2.509689 3.730879 4.411388 4.740993 29 C 2.551692 3.209799 4.077335 4.955397 4.895102 30 C 3.795918 4.452722 5.386176 6.296521 6.049016 31 C 4.300585 5.068946 6.237713 7.066923 6.922249 32 C 3.846475 4.712025 6.062922 6.744477 6.855517 33 C 2.535170 3.485422 4.879408 5.455949 5.811767 34 H 2.710802 3.612866 5.062708 5.453685 6.033827 35 H 4.716673 5.570766 6.980340 7.600718 7.750139 36 O 5.656936 6.376060 7.486036 8.363946 8.066327 37 C 6.021812 6.598065 7.487224 8.454839 7.944166 38 O 5.023157 5.561675 6.294538 7.271929 6.802717 39 H 6.557584 6.921055 7.774843 8.792214 8.026696 40 H 6.802581 7.487246 8.323932 9.273906 8.845304 41 H 2.777023 3.194229 3.662210 4.589507 4.439503 42 H 2.825579 4.222365 4.862883 4.961678 6.355829 43 H 5.393259 6.582276 6.737514 6.683483 8.219235 44 H 7.059175 7.954878 7.672114 7.574151 8.993523 45 H 7.106243 7.579384 6.875928 6.810700 7.919083 46 H 5.519518 5.614701 4.682103 4.736504 5.542179 47 H 3.383004 2.891138 2.165551 3.041170 2.667855 48 H 4.018380 3.428108 2.135359 2.368478 2.733861 16 17 18 19 20 16 O 0.000000 17 N 2.281948 0.000000 18 C 2.779393 1.456096 0.000000 19 H 3.439608 2.114297 1.098344 0.000000 20 H 3.617035 2.101899 1.096185 1.782245 0.000000 21 H 2.308705 2.071779 1.089465 1.783362 1.789277 22 C 3.594796 1.451412 2.485919 2.783801 2.766576 23 C 4.127604 2.512418 3.815754 4.265242 4.025930 24 O 5.348816 3.610454 4.773568 5.137642 4.806151 25 H 4.344362 2.084003 2.611549 2.901108 2.452316 26 H 4.078735 2.120730 2.929997 2.811716 3.374288 27 H 5.606535 4.735424 6.157077 6.614803 6.453190 28 C 5.638912 4.979948 6.280891 7.025443 6.345921 29 C 5.551488 5.306362 6.485264 7.374197 6.507516 30 C 6.662765 6.323288 7.370148 8.306055 7.219021 31 C 7.678975 6.985402 8.018910 8.889659 7.756996 32 C 7.777984 6.784624 7.893499 8.643431 7.658821 33 C 6.807398 5.794261 7.027043 7.703862 6.946502 34 H 7.127679 5.892597 7.139944 7.683624 7.089531 35 H 8.722717 7.558862 8.620583 9.314464 8.316146 36 O 8.738505 8.109290 9.030941 9.945372 8.670997 37 C 8.432361 8.122253 8.958418 9.953832 8.617646 38 O 7.223163 7.152535 8.063148 9.071323 7.864173 39 H 8.469163 8.092833 8.770374 9.784059 8.319707 40 H 9.276187 9.109985 9.966007 10.972570 9.655775 41 H 4.903102 5.091482 6.243961 7.164584 6.385966 42 H 7.105448 6.981384 8.427849 8.979064 8.814284 43 H 8.669473 9.131480 10.541797 11.078535 11.077120 44 H 9.124913 10.129725 11.428637 11.963524 12.090754 45 H 7.742275 9.205680 10.329498 10.865274 11.082634 46 H 5.277982 6.868723 7.915560 8.481508 8.680366 47 H 2.708886 3.829107 4.890633 5.719080 5.408451 48 H 2.570835 4.072599 5.105491 5.671950 5.902582 21 22 23 24 25 21 H 0.000000 22 C 3.386980 0.000000 23 C 4.559543 1.523860 0.000000 24 O 5.616480 2.375636 1.225765 0.000000 25 H 3.628801 1.094012 2.107224 2.532145 0.000000 26 H 3.849800 1.102971 2.139546 2.767707 1.760212 27 H 6.733370 3.962333 2.496206 2.376246 4.565644 28 C 6.713781 4.522994 3.123881 3.113785 4.879483 29 C 6.723606 5.198175 4.020389 4.255271 5.526411 30 C 7.612063 6.178901 5.049444 5.092198 6.312647 31 C 8.409682 6.581330 5.380627 5.100320 6.560275 32 C 8.436707 6.113278 4.806911 4.261153 6.074870 33 C 7.602383 5.055859 3.631618 3.123093 5.191250 34 H 7.826972 4.931093 3.493317 2.700058 5.054926 35 H 9.238857 6.754480 5.482367 4.742053 6.605538 36 O 9.370451 7.774365 6.661618 6.371734 7.658908 37 C 9.135766 8.042856 7.053264 7.000705 7.981988 38 O 8.161667 7.207802 6.218838 6.363951 7.308173 39 H 8.926801 8.077635 7.254271 7.233570 7.900646 40 H 10.095631 9.061558 8.028990 7.976912 9.043117 41 H 6.320394 5.258393 4.243834 4.750747 5.719518 42 H 8.770279 6.539096 5.130707 5.132467 7.229269 43 H 10.686555 8.942491 7.677895 7.859572 9.762706 44 H 11.354292 10.250735 9.199016 9.637097 11.173316 45 H 10.048769 9.656913 8.898675 9.621538 10.633951 46 H 7.585684 7.486533 6.926496 7.824968 8.456600 47 H 4.687840 4.544779 4.095530 5.113877 5.309559 48 H 4.850825 4.825001 4.576560 5.668635 5.793293 26 27 28 29 30 26 H 0.000000 27 H 4.262755 0.000000 28 C 5.251847 2.130048 0.000000 29 C 6.068999 3.417383 1.412964 0.000000 30 C 7.110046 4.507497 2.382322 1.377424 0.000000 31 C 7.461621 4.724760 2.767664 2.426356 1.394520 32 C 6.865847 3.962181 2.450676 2.851386 2.421855 33 C 5.717657 2.558394 1.396331 2.436031 2.747024 34 H 5.417931 2.281630 2.143068 3.411709 3.831009 35 H 7.442289 4.640966 3.437260 3.935950 3.410121 36 O 8.697814 6.096046 4.125010 3.572314 2.263627 37 C 9.039772 6.671301 4.561349 3.587919 2.236772 38 O 8.196960 5.818456 3.705774 2.477508 1.376140 39 H 9.119382 7.231505 5.128184 4.158606 2.891872 40 H 10.046199 7.447560 5.365357 4.354450 3.048722 41 H 6.125185 3.810194 2.186219 1.084457 2.148869 42 H 6.856260 2.788062 3.235369 3.886151 4.796676 43 H 9.183433 5.494614 5.841822 6.058962 6.856196 44 H 10.480209 7.373144 7.622332 7.548385 8.391921 45 H 9.912997 7.659943 7.812875 7.536287 8.518020 46 H 7.807264 6.243700 6.332385 6.026296 7.161858 47 H 5.239409 4.402432 3.889507 3.460519 4.638903 48 H 5.187056 4.803564 5.012458 4.917428 6.203177 31 32 33 34 35 31 C 0.000000 32 C 1.379393 0.000000 33 C 2.374094 1.407463 0.000000 34 H 3.359643 2.155103 1.084681 0.000000 35 H 2.154383 1.084577 2.181985 2.505844 0.000000 36 O 1.374165 2.481841 3.698444 4.613638 2.808287 37 C 2.236271 3.590840 4.548717 5.574845 4.138816 38 O 2.263461 3.571486 4.107179 5.190488 4.417086 39 H 2.891124 4.159577 5.114889 6.107788 4.639695 40 H 3.047355 4.358353 5.353701 6.370315 4.819398 41 H 3.410377 3.935555 3.426996 4.317351 5.020075 42 H 5.154510 4.728242 3.748652 3.851461 5.423906 43 H 7.400250 7.251288 6.476218 6.664653 7.932396 44 H 9.204663 9.286893 8.513237 8.818224 10.083804 45 H 9.597499 9.837873 8.980831 9.388222 10.784012 46 H 8.349796 8.599929 7.652063 8.093934 9.621628 47 H 5.840991 6.137623 5.262855 5.836604 7.192300 48 H 7.324775 7.424408 6.348215 6.702367 8.437660 36 37 38 39 40 36 O 0.000000 37 C 1.432782 0.000000 38 O 2.318065 1.430918 0.000000 39 H 2.075703 1.099237 2.075820 0.000000 40 H 2.071070 1.093851 2.070260 1.806352 0.000000 41 H 4.410888 4.126771 2.794112 4.635745 4.801067 42 H 6.325063 6.763007 5.839300 7.630638 7.180221 43 H 8.343802 8.526769 7.531586 9.491674 8.654603 44 H 10.068257 9.952197 8.808577 10.859967 9.990174 45 H 10.493878 10.131197 8.810003 10.870736 10.275702 46 H 9.344683 8.939952 7.530278 9.512442 9.303020 47 H 6.882601 6.504167 5.142936 6.805935 7.192151 48 H 8.456400 8.173282 6.805626 8.526474 8.834053 41 42 43 44 45 41 H 0.000000 42 H 4.069480 0.000000 43 H 5.897359 2.841792 0.000000 44 H 7.064638 5.018413 2.485035 0.000000 45 H 6.761892 5.965098 4.314483 2.474603 0.000000 46 H 5.123708 5.402355 5.022724 4.308557 2.478828 47 H 2.560737 5.044392 6.439819 6.992816 5.917440 48 H 4.099167 5.345960 6.345110 6.578166 5.230071 46 47 48 46 H 0.000000 47 H 3.644852 0.000000 48 H 2.822127 1.747845 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.275036 1.598317 0.979219 2 6 0 1.945992 0.518955 0.193253 3 6 0 3.259198 -0.065766 0.269382 4 6 0 4.386400 0.147765 1.080220 5 6 0 5.523174 -0.623663 0.871156 6 6 0 5.559355 -1.608300 -0.136612 7 6 0 4.461358 -1.840546 -0.958561 8 6 0 3.319280 -1.063640 -0.745793 9 7 0 2.102492 -1.060352 -1.404991 10 6 0 1.283782 -0.109514 -0.824171 11 6 0 -0.135736 0.124175 -1.232465 12 7 0 -0.597435 1.444889 -0.702361 13 6 0 0.293088 2.351406 0.067844 14 1 0 0.900677 2.931377 -0.647366 15 6 0 -0.500128 3.372611 0.904116 16 8 0 -0.043529 3.798757 1.958876 17 7 0 -1.692678 3.776321 0.381825 18 6 0 -2.463796 4.816829 1.047360 19 1 0 -2.451769 5.747904 0.464853 20 1 0 -3.504252 4.494196 1.169758 21 1 0 -2.014769 4.998840 2.023158 22 6 0 -2.118796 3.370735 -0.945021 23 6 0 -1.656681 1.985212 -1.379672 24 8 0 -2.234330 1.426468 -2.305215 25 1 0 -3.212066 3.349298 -0.979123 26 1 0 -1.795791 4.094141 -1.712418 27 1 0 -0.207628 0.186058 -2.325364 28 6 0 -1.051994 -1.021824 -0.787452 29 6 0 -1.007612 -1.483028 0.547385 30 6 0 -1.843479 -2.525316 0.882436 31 6 0 -2.693379 -3.123704 -0.047235 32 6 0 -2.748437 -2.696025 -1.357496 33 6 0 -1.909868 -1.622378 -1.711102 34 1 0 -1.955098 -1.226872 -2.720093 35 1 0 -3.412819 -3.161169 -2.077596 36 8 0 -3.380171 -4.153680 0.549252 37 6 0 -3.056303 -4.077006 1.942843 38 8 0 -1.966584 -3.162359 2.096017 39 1 0 -3.928227 -3.707376 2.500916 40 1 0 -2.754661 -5.065828 2.300268 41 1 0 -0.333686 -1.048054 1.277227 42 1 0 1.815988 -1.719940 -2.112189 43 1 0 4.492272 -2.598774 -1.736780 44 1 0 6.461713 -2.197394 -0.275412 45 1 0 6.399838 -0.468531 1.494012 46 1 0 4.367892 0.902709 1.862095 47 1 0 0.735743 1.206583 1.851954 48 1 0 1.984171 2.331564 1.371533 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1658398 0.1515583 0.0966727 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2728.9172775907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/385260/Gau-25353.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000166 -0.000028 0.000114 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1314.94060951 A.U. after 8 cycles NFock= 8 Conv=0.65D-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 0.000016821 0.000005035 0.000005869 2 6 -0.000000863 0.000009321 0.000010094 3 6 -0.000010238 -0.000015055 0.000007134 4 6 -0.000004287 0.000003142 0.000010194 5 6 -0.000008997 -0.000002322 0.000005025 6 6 -0.000004044 0.000001591 -0.000000643 7 6 -0.000006385 0.000008969 0.000000189 8 6 0.000032877 0.000001341 -0.000008334 9 7 -0.000022416 -0.000004023 -0.000007304 10 6 0.000012012 -0.000009282 -0.000018552 11 6 0.000004953 0.000008304 -0.000009299 12 7 -0.000021456 -0.000034402 -0.000014670 13 6 -0.000014019 0.000017827 0.000016888 14 1 0.000008795 0.000003364 0.000001033 15 6 -0.000043022 -0.000026054 -0.000001969 16 8 0.000026142 0.000020124 -0.000002253 17 7 0.000022924 -0.000045285 -0.000017987 18 6 0.000007143 0.000013329 -0.000003230 19 1 0.000004930 -0.000000011 0.000005407 20 1 0.000002865 0.000005209 -0.000001855 21 1 0.000006713 0.000005077 0.000002091 22 6 -0.000005031 0.000028923 0.000000958 23 6 0.000059487 0.000005454 0.000013361 24 8 -0.000022385 -0.000002771 0.000002370 25 1 -0.000002552 0.000004512 0.000000481 26 1 0.000001660 0.000003262 0.000001340 27 1 -0.000001359 -0.000001829 -0.000001261 28 6 0.000001820 0.000016151 0.000011927 29 6 -0.000003359 -0.000008055 -0.000015078 30 6 -0.000027147 -0.000007837 0.000006439 31 6 0.000018078 0.000018333 -0.000002956 32 6 0.000010441 -0.000015556 -0.000025107 33 6 -0.000022193 0.000011391 0.000009296 34 1 0.000002188 -0.000001249 -0.000003652 35 1 -0.000002504 -0.000000952 0.000000501 36 8 -0.000008597 -0.000003901 -0.000002280 37 6 0.000004398 -0.000005414 -0.000002302 38 8 0.000002971 0.000010998 0.000001858 39 1 -0.000002402 -0.000000358 -0.000004556 40 1 -0.000002342 -0.000000504 0.000001134 41 1 0.000002183 -0.000003896 0.000008791 42 1 -0.000008084 -0.000001799 0.000007274 43 1 -0.000004820 -0.000004111 0.000000269 44 1 -0.000002212 -0.000002100 0.000004431 45 1 -0.000000449 -0.000001194 0.000004916 46 1 0.000001069 -0.000002759 0.000000716 47 1 0.000002179 0.000002272 0.000000341 48 1 -0.000001486 -0.000003209 0.000002963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059487 RMS 0.000012704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029643 RMS 0.000005297 Search for a local minimum. Step number 32 out of a maximum of 288 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 21 22 23 24 25 26 27 28 29 30 31 32 DE= -5.08D-07 DEPred=-2.53D-07 R= 2.01D+00 Trust test= 2.01D+00 RLast= 1.81D-02 DXMaxT set to 3.75D-01 ITU= 0 1 1 1 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00083 0.00105 0.00119 0.00220 0.00298 Eigenvalues --- 0.00505 0.00794 0.01103 0.01359 0.01475 Eigenvalues --- 0.01849 0.01896 0.02238 0.02416 0.02547 Eigenvalues --- 0.02638 0.02688 0.02723 0.02805 0.02813 Eigenvalues --- 0.02814 0.02817 0.02822 0.02829 0.02842 Eigenvalues --- 0.02865 0.02866 0.02867 0.02872 0.02881 Eigenvalues --- 0.03047 0.03109 0.03607 0.03860 0.04173 Eigenvalues --- 0.04792 0.05518 0.05714 0.06137 0.06196 Eigenvalues --- 0.06639 0.06824 0.07014 0.07477 0.07539 Eigenvalues --- 0.07812 0.09278 0.09922 0.09976 0.10356 Eigenvalues --- 0.11788 0.11914 0.12035 0.15634 0.15828 Eigenvalues --- 0.15908 0.15981 0.15992 0.16000 0.16001 Eigenvalues --- 0.16005 0.16020 0.16090 0.16328 0.18111 Eigenvalues --- 0.19306 0.19723 0.20738 0.21600 0.22000 Eigenvalues --- 0.22444 0.22590 0.22752 0.23206 0.23590 Eigenvalues --- 0.23694 0.23755 0.24373 0.24594 0.24610 Eigenvalues --- 0.24871 0.24930 0.25167 0.25773 0.28007 Eigenvalues --- 0.28411 0.28635 0.30153 0.30394 0.30649 Eigenvalues --- 0.31586 0.31597 0.31748 0.31836 0.31893 Eigenvalues --- 0.32078 0.32137 0.32185 0.32235 0.32491 Eigenvalues --- 0.32619 0.32913 0.33241 0.33252 0.33313 Eigenvalues --- 0.33348 0.33386 0.33443 0.33524 0.34164 Eigenvalues --- 0.35766 0.37081 0.37721 0.38043 0.39501 Eigenvalues --- 0.41432 0.44423 0.45737 0.47809 0.48928 Eigenvalues --- 0.49882 0.50656 0.51079 0.51277 0.52778 Eigenvalues --- 0.53265 0.54186 0.55540 0.55849 0.55893 Eigenvalues --- 0.56830 0.56975 0.57181 0.58953 0.62062 Eigenvalues --- 0.73642 0.99659 1.00086 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-2.01851351D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.64223 -0.72020 -0.13059 0.26447 -0.05592 Iteration 1 RMS(Cart)= 0.00101083 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82383 0.00000 0.00002 -0.00003 -0.00001 2.82382 R2 2.90426 0.00001 0.00009 -0.00004 0.00005 2.90431 R3 2.07522 0.00000 0.00001 0.00000 0.00001 2.07523 R4 2.06529 0.00000 -0.00001 0.00000 -0.00001 2.06528 R5 2.72029 -0.00001 -0.00003 0.00000 -0.00003 2.72026 R6 2.58323 0.00000 0.00001 0.00001 0.00002 2.58325 R7 2.65480 0.00000 0.00000 0.00000 0.00000 2.65480 R8 2.69241 -0.00001 0.00008 -0.00005 0.00003 2.69244 R9 2.62602 0.00000 0.00000 0.00000 -0.00001 2.62601 R10 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R11 2.66339 -0.00001 -0.00001 0.00000 -0.00001 2.66338 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R13 2.62878 0.00000 0.00001 0.00000 0.00000 2.62879 R14 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R15 2.64102 -0.00001 -0.00003 0.00000 -0.00003 2.64099 R16 2.05406 0.00000 0.00000 0.00000 0.00000 2.05407 R17 2.61515 0.00002 -0.00001 0.00003 0.00002 2.61517 R18 2.61284 0.00000 -0.00009 0.00004 -0.00005 2.61278 R19 1.90598 0.00001 0.00000 0.00002 0.00002 1.90599 R20 2.82597 0.00000 -0.00001 -0.00001 -0.00002 2.82595 R21 2.82731 -0.00002 0.00003 -0.00002 0.00002 2.82733 R22 2.07304 0.00000 -0.00001 0.00001 0.00001 2.07305 R23 2.89744 0.00001 0.00006 0.00001 0.00007 2.89751 R24 2.80802 -0.00001 0.00003 -0.00004 -0.00001 2.80801 R25 2.58603 -0.00003 -0.00005 -0.00003 -0.00009 2.58594 R26 2.08475 0.00000 -0.00002 0.00001 -0.00001 2.08474 R27 2.91006 0.00000 -0.00001 -0.00004 -0.00005 2.91001 R28 2.31644 0.00003 0.00004 0.00001 0.00005 2.31649 R29 2.57582 -0.00002 -0.00006 -0.00001 -0.00008 2.57574 R30 2.75162 0.00001 -0.00001 0.00002 0.00001 2.75163 R31 2.74277 -0.00001 -0.00006 -0.00002 -0.00008 2.74269 R32 2.07557 0.00000 -0.00001 -0.00001 -0.00002 2.07555 R33 2.07149 0.00000 0.00002 0.00001 0.00003 2.07152 R34 2.05879 0.00000 -0.00001 0.00001 0.00000 2.05879 R35 2.87968 0.00001 0.00001 0.00000 0.00001 2.87969 R36 2.06738 0.00001 0.00002 0.00003 0.00005 2.06744 R37 2.08431 0.00000 -0.00001 -0.00002 -0.00004 2.08428 R38 2.31636 0.00002 0.00003 0.00001 0.00003 2.31639 R39 2.67012 -0.00001 0.00000 -0.00001 -0.00001 2.67010 R40 2.63868 0.00000 0.00003 -0.00001 0.00002 2.63870 R41 2.60295 0.00001 0.00000 0.00001 0.00001 2.60296 R42 2.04933 0.00000 -0.00001 0.00000 -0.00001 2.04932 R43 2.63526 -0.00002 -0.00002 -0.00001 -0.00003 2.63523 R44 2.60053 0.00001 0.00001 0.00002 0.00002 2.60055 R45 2.60667 0.00001 0.00002 0.00001 0.00002 2.60670 R46 2.59680 0.00000 -0.00001 0.00000 -0.00001 2.59679 R47 2.65972 -0.00002 -0.00001 -0.00002 -0.00003 2.65969 R48 2.04955 0.00000 0.00000 0.00000 0.00000 2.04956 R49 2.04975 0.00000 -0.00001 0.00000 -0.00001 2.04974 R50 2.70757 0.00000 0.00002 0.00000 0.00001 2.70758 R51 2.70404 0.00000 -0.00002 0.00000 -0.00002 2.70402 R52 2.07726 0.00000 0.00001 0.00000 0.00001 2.07726 R53 2.06708 0.00000 -0.00001 0.00000 0.00000 2.06708 A1 1.90596 -0.00001 0.00008 -0.00012 -0.00003 1.90593 A2 1.96150 0.00000 0.00002 0.00002 0.00005 1.96155 A3 1.96284 0.00000 -0.00002 0.00003 0.00000 1.96284 A4 1.90954 0.00000 -0.00006 0.00007 0.00001 1.90956 A5 1.87411 0.00000 -0.00005 0.00000 -0.00006 1.87405 A6 1.84699 0.00000 0.00002 0.00000 0.00003 1.84702 A7 2.31203 0.00000 -0.00004 0.00002 -0.00001 2.31201 A8 2.10139 0.00000 0.00004 -0.00002 0.00002 2.10141 A9 1.86977 0.00000 -0.00001 0.00000 -0.00001 1.86976 A10 2.34723 0.00000 0.00006 -0.00004 0.00002 2.34725 A11 1.86009 0.00000 0.00000 0.00001 0.00000 1.86009 A12 2.07586 0.00000 -0.00005 0.00003 -0.00003 2.07583 A13 2.07733 0.00000 0.00002 -0.00001 0.00001 2.07734 A14 2.10255 0.00000 -0.00001 0.00001 0.00000 2.10255 A15 2.10329 0.00000 -0.00002 0.00001 -0.00001 2.10328 A16 2.11344 0.00000 0.00002 -0.00001 0.00001 2.11345 A17 2.08809 0.00000 -0.00002 0.00000 -0.00001 2.08808 A18 2.08166 0.00000 0.00000 0.00001 0.00000 2.08166 A19 2.11632 0.00000 -0.00002 0.00001 -0.00001 2.11631 A20 2.08454 0.00000 0.00000 0.00000 0.00000 2.08454 A21 2.08233 0.00000 0.00001 0.00000 0.00001 2.08234 A22 2.05133 0.00000 0.00000 0.00000 0.00000 2.05133 A23 2.11419 0.00000 0.00000 0.00000 0.00001 2.11420 A24 2.11767 0.00000 -0.00001 0.00000 -0.00001 2.11766 A25 2.13208 0.00000 0.00003 -0.00001 0.00002 2.13210 A26 1.87618 0.00000 -0.00004 0.00003 -0.00001 1.87617 A27 2.27486 0.00000 0.00002 -0.00002 0.00000 2.27486 A28 1.89882 -0.00001 0.00004 -0.00004 0.00000 1.89882 A29 2.19223 0.00000 -0.00004 0.00003 -0.00001 2.19222 A30 2.18471 0.00000 0.00000 0.00003 0.00003 2.18474 A31 1.91981 0.00000 0.00001 0.00000 0.00002 1.91983 A32 2.20334 0.00000 0.00000 0.00001 0.00001 2.20335 A33 2.15897 0.00000 -0.00003 -0.00001 -0.00004 2.15892 A34 1.91148 0.00000 0.00001 -0.00003 -0.00002 1.91146 A35 1.92093 0.00000 0.00005 0.00001 0.00005 1.92099 A36 1.95111 0.00000 0.00001 -0.00004 -0.00003 1.95108 A37 1.85768 0.00000 0.00002 0.00001 0.00003 1.85771 A38 1.95254 0.00000 -0.00015 0.00006 -0.00009 1.95245 A39 1.86727 0.00000 0.00006 0.00000 0.00006 1.86733 A40 2.13796 0.00000 -0.00002 -0.00008 -0.00009 2.13787 A41 1.99549 0.00000 0.00004 -0.00003 0.00001 1.99550 A42 2.07094 0.00000 0.00003 0.00010 0.00012 2.07106 A43 1.97289 0.00000 0.00005 -0.00005 0.00000 1.97289 A44 1.86520 0.00000 -0.00005 -0.00002 -0.00007 1.86513 A45 1.90925 0.00000 0.00001 -0.00006 -0.00005 1.90920 A46 1.89099 0.00000 -0.00006 0.00007 0.00001 1.89099 A47 1.95772 0.00000 0.00006 0.00007 0.00013 1.95785 A48 1.86202 0.00000 -0.00002 -0.00001 -0.00003 1.86199 A49 2.10128 -0.00001 -0.00004 -0.00010 -0.00014 2.10114 A50 2.02527 0.00001 0.00009 0.00010 0.00019 2.02545 A51 2.15632 0.00000 -0.00005 0.00000 -0.00005 2.15626 A52 2.09421 -0.00001 -0.00003 0.00001 -0.00002 2.09419 A53 2.12279 0.00000 0.00028 0.00010 0.00038 2.12317 A54 2.05110 0.00001 0.00002 -0.00004 -0.00002 2.05108 A55 1.93645 -0.00001 -0.00005 -0.00003 -0.00008 1.93637 A56 1.92130 0.00000 0.00006 -0.00002 0.00004 1.92134 A57 1.88651 0.00000 0.00002 -0.00001 0.00000 1.88651 A58 1.89559 0.00000 -0.00005 0.00003 -0.00003 1.89556 A59 1.90592 0.00000 0.00004 0.00003 0.00007 1.90599 A60 1.91810 0.00000 -0.00001 0.00000 0.00000 1.91809 A61 2.01064 0.00000 0.00022 0.00010 0.00032 2.01095 A62 1.90431 0.00000 -0.00004 0.00003 0.00000 1.90430 A63 1.94635 0.00000 0.00004 -0.00006 -0.00002 1.94633 A64 1.85078 0.00000 -0.00009 -0.00002 -0.00012 1.85066 A65 1.88501 0.00000 -0.00008 -0.00005 -0.00013 1.88488 A66 1.85857 0.00000 -0.00008 0.00000 -0.00007 1.85849 A67 2.04042 0.00001 0.00016 0.00008 0.00025 2.04067 A68 2.16338 0.00000 0.00005 -0.00005 0.00000 2.16338 A69 2.07935 -0.00001 -0.00021 -0.00003 -0.00024 2.07910 A70 2.09369 0.00000 -0.00006 0.00003 -0.00003 2.09366 A71 2.09050 0.00000 0.00007 -0.00003 0.00004 2.09053 A72 2.09881 0.00000 0.00000 0.00000 0.00000 2.09881 A73 2.04623 0.00000 -0.00001 0.00000 0.00000 2.04623 A74 2.12279 0.00000 -0.00002 0.00001 -0.00001 2.12279 A75 2.11404 0.00000 0.00003 -0.00002 0.00000 2.11404 A76 2.13220 0.00000 0.00003 -0.00001 0.00001 2.13221 A77 2.23837 0.00000 -0.00002 0.00000 -0.00002 2.23836 A78 1.91214 0.00000 -0.00001 0.00001 0.00001 1.91214 A79 2.12296 0.00000 -0.00003 0.00001 -0.00002 2.12294 A80 1.91436 0.00000 0.00000 0.00002 0.00001 1.91437 A81 2.24562 0.00000 0.00003 -0.00002 0.00001 2.24563 A82 2.03910 0.00000 0.00002 0.00000 0.00002 2.03913 A83 2.12017 0.00000 0.00002 -0.00002 -0.00001 2.12016 A84 2.12388 0.00000 -0.00004 0.00002 -0.00002 2.12387 A85 2.12697 0.00000 -0.00001 0.00000 -0.00001 2.12696 A86 2.07615 0.00000 -0.00001 -0.00001 -0.00002 2.07613 A87 2.07946 0.00000 0.00002 0.00001 0.00003 2.07949 A88 1.84327 0.00000 -0.00003 -0.00002 -0.00004 1.84323 A89 1.88648 0.00000 -0.00003 0.00005 0.00002 1.88650 A90 1.90975 0.00000 0.00001 -0.00004 -0.00003 1.90972 A91 1.90898 0.00000 0.00000 0.00001 0.00000 1.90899 A92 1.91217 0.00000 0.00002 -0.00004 -0.00002 1.91215 A93 1.91011 0.00000 0.00002 0.00000 0.00002 1.91013 A94 1.93566 0.00000 -0.00001 0.00003 0.00002 1.93567 A95 1.84380 -0.00001 -0.00002 -0.00002 -0.00004 1.84376 D1 2.58426 0.00000 0.00035 -0.00009 0.00026 2.58452 D2 -0.55549 0.00000 0.00055 -0.00015 0.00040 -0.55509 D3 -1.57656 0.00000 0.00035 -0.00007 0.00028 -1.57628 D4 1.56688 0.00000 0.00055 -0.00012 0.00042 1.56730 D5 0.50567 0.00000 0.00038 -0.00003 0.00035 0.50602 D6 -2.63408 0.00000 0.00057 -0.00008 0.00049 -2.63359 D7 0.85097 0.00000 -0.00030 0.00038 0.00009 0.85106 D8 -1.22773 0.00000 -0.00022 0.00034 0.00012 -1.22761 D9 3.04591 0.00000 -0.00018 0.00040 0.00022 3.04613 D10 -1.30255 0.00000 -0.00034 0.00038 0.00004 -1.30251 D11 2.90194 0.00000 -0.00026 0.00034 0.00008 2.90202 D12 0.89239 0.00000 -0.00022 0.00040 0.00018 0.89257 D13 2.98385 0.00000 -0.00031 0.00034 0.00003 2.98389 D14 0.90515 0.00000 -0.00023 0.00030 0.00007 0.90522 D15 -1.10440 0.00000 -0.00019 0.00036 0.00017 -1.10423 D16 -0.00677 0.00000 0.00055 -0.00010 0.00045 -0.00631 D17 3.13804 0.00000 0.00012 0.00000 0.00012 3.13815 D18 3.13316 0.00000 0.00037 -0.00005 0.00032 3.13349 D19 -0.00522 0.00000 -0.00006 0.00005 -0.00001 -0.00523 D20 3.13689 0.00000 -0.00011 0.00001 -0.00009 3.13679 D21 -0.05298 0.00000 -0.00056 -0.00001 -0.00057 -0.05356 D22 -0.00328 0.00000 0.00005 -0.00003 0.00002 -0.00326 D23 3.09003 0.00000 -0.00041 -0.00005 -0.00046 3.08957 D24 3.14082 0.00000 -0.00041 0.00007 -0.00033 3.14048 D25 0.00339 0.00000 -0.00042 0.00005 -0.00038 0.00301 D26 -0.00429 0.00000 0.00007 -0.00003 0.00004 -0.00426 D27 3.14146 0.00000 0.00005 -0.00006 -0.00001 3.14145 D28 -3.14020 0.00000 0.00027 -0.00003 0.00024 -3.13996 D29 0.01170 0.00000 0.00005 -0.00004 0.00000 0.01170 D30 0.00401 0.00000 -0.00008 0.00005 -0.00004 0.00398 D31 -3.12728 0.00000 -0.00030 0.00003 -0.00027 -3.12755 D32 0.00113 0.00000 -0.00001 0.00000 -0.00001 0.00112 D33 -3.13909 0.00000 0.00004 -0.00002 0.00002 -3.13908 D34 3.13856 0.00000 0.00000 0.00003 0.00003 3.13859 D35 -0.00166 0.00000 0.00006 0.00001 0.00006 -0.00160 D36 0.00260 0.00000 -0.00003 0.00002 -0.00001 0.00259 D37 -3.13960 0.00000 -0.00002 0.00001 -0.00001 -3.13960 D38 -3.14035 0.00000 -0.00008 0.00004 -0.00004 -3.14040 D39 0.00063 0.00000 -0.00007 0.00003 -0.00004 0.00060 D40 -0.00291 0.00000 0.00001 0.00000 0.00001 -0.00290 D41 3.13894 0.00000 0.00003 -0.00003 0.00000 3.13894 D42 3.13928 0.00000 0.00000 0.00000 0.00001 3.13929 D43 -0.00204 0.00000 0.00002 -0.00003 -0.00001 -0.00205 D44 -0.00038 0.00000 0.00004 -0.00003 0.00001 -0.00037 D45 3.12832 0.00000 0.00032 -0.00001 0.00031 3.12862 D46 3.14094 0.00000 0.00002 0.00000 0.00003 3.14097 D47 -0.01354 0.00000 0.00030 0.00002 0.00032 -0.01322 D48 -0.01390 0.00000 -0.00002 0.00002 0.00001 -0.01389 D49 -3.02998 0.00000 -0.00004 -0.00015 -0.00019 -3.03016 D50 3.13914 0.00000 -0.00027 0.00001 -0.00026 3.13888 D51 0.12306 0.00000 -0.00029 -0.00016 -0.00045 0.12261 D52 0.01087 0.00000 -0.00002 0.00000 -0.00001 0.01085 D53 -3.08392 0.00000 0.00043 0.00002 0.00045 -3.08348 D54 3.02762 0.00000 0.00000 0.00018 0.00017 3.02779 D55 -0.06717 0.00000 0.00044 0.00019 0.00064 -0.06654 D56 0.33627 0.00001 0.00027 -0.00003 0.00023 0.33650 D57 2.37279 0.00000 0.00033 -0.00004 0.00029 2.37308 D58 -1.83787 0.00001 0.00044 -0.00006 0.00038 -1.83749 D59 -2.85987 0.00000 -0.00025 -0.00005 -0.00030 -2.86017 D60 -0.82334 0.00000 -0.00019 -0.00006 -0.00025 -0.82359 D61 1.24919 0.00000 -0.00008 -0.00008 -0.00016 1.24903 D62 0.03129 0.00000 -0.00001 0.00027 0.00027 0.03156 D63 2.75033 0.00000 0.00014 0.00027 0.00041 2.75074 D64 -2.04477 0.00000 -0.00008 0.00028 0.00020 -2.04457 D65 0.67427 0.00000 0.00006 0.00028 0.00034 0.67461 D66 2.20459 0.00000 -0.00008 0.00024 0.00016 2.20475 D67 -1.35956 0.00001 0.00006 0.00024 0.00030 -1.35925 D68 0.86122 0.00000 -0.00061 -0.00006 -0.00067 0.86054 D69 -2.25952 -0.00001 -0.00084 0.00002 -0.00082 -2.26035 D70 -1.28984 0.00000 -0.00053 -0.00004 -0.00056 -1.29040 D71 1.87261 0.00000 -0.00076 0.00005 -0.00072 1.87189 D72 2.96533 0.00000 -0.00050 -0.00008 -0.00058 2.96475 D73 -0.15541 0.00000 -0.00074 0.00000 -0.00074 -0.15614 D74 -0.62408 0.00000 0.00006 -0.00048 -0.00042 -0.62449 D75 1.43966 0.00000 -0.00001 -0.00049 -0.00050 1.43916 D76 -2.79274 0.00000 -0.00004 -0.00042 -0.00046 -2.79320 D77 2.95738 -0.00001 -0.00009 -0.00045 -0.00054 2.95684 D78 -1.26207 -0.00001 -0.00017 -0.00046 -0.00062 -1.26269 D79 0.78872 -0.00001 -0.00020 -0.00039 -0.00059 0.78813 D80 -3.07611 -0.00001 -0.00074 -0.00005 -0.00079 -3.07689 D81 0.05630 0.00000 -0.00044 0.00001 -0.00043 0.05587 D82 -0.33967 0.00000 -0.00061 -0.00009 -0.00070 -0.34037 D83 2.79274 0.00001 -0.00031 -0.00004 -0.00035 2.79239 D84 0.41094 0.00000 0.00001 0.00033 0.00034 0.41128 D85 -2.75697 0.00000 -0.00012 0.00034 0.00021 -2.75675 D86 2.61456 0.00000 0.00012 0.00028 0.00040 2.61496 D87 -0.55335 0.00001 -0.00001 0.00028 0.00028 -0.55307 D88 -1.60064 0.00000 0.00007 0.00039 0.00046 -1.60018 D89 1.51464 0.00001 -0.00006 0.00040 0.00034 1.51497 D90 -3.05751 -0.00001 -0.00070 -0.00014 -0.00083 -3.05835 D91 -0.10632 0.00000 0.00099 0.00028 0.00128 -0.10504 D92 0.05685 0.00000 -0.00083 -0.00013 -0.00096 0.05588 D93 3.00804 0.00001 0.00086 0.00029 0.00115 3.00919 D94 1.90587 0.00001 0.00133 0.00044 0.00177 1.90765 D95 -2.27853 0.00000 0.00127 0.00045 0.00172 -2.27681 D96 -0.18337 0.00000 0.00130 0.00043 0.00173 -0.18164 D97 -1.05300 0.00000 -0.00032 0.00002 -0.00030 -1.05330 D98 1.04578 -0.00001 -0.00038 0.00003 -0.00035 1.04543 D99 3.14094 -0.00001 -0.00035 0.00001 -0.00034 3.14060 D100 0.57009 -0.00001 -0.00179 -0.00076 -0.00255 0.56754 D101 2.64868 -0.00001 -0.00180 -0.00070 -0.00250 2.64618 D102 -1.58632 -0.00001 -0.00189 -0.00072 -0.00260 -1.58892 D103 -2.75740 0.00000 -0.00015 -0.00034 -0.00049 -2.75789 D104 -0.67881 0.00000 -0.00015 -0.00029 -0.00044 -0.67924 D105 1.36938 0.00000 -0.00024 -0.00030 -0.00054 1.36884 D106 -0.33477 0.00001 0.00154 0.00062 0.00217 -0.33260 D107 2.81555 0.00000 0.00125 0.00058 0.00183 2.81738 D108 -2.44280 0.00000 0.00152 0.00054 0.00206 -2.44074 D109 0.70751 0.00000 0.00123 0.00049 0.00173 0.70924 D110 1.85374 0.00000 0.00169 0.00057 0.00227 1.85601 D111 -1.27913 0.00000 0.00140 0.00053 0.00193 -1.27720 D112 -3.12870 0.00000 -0.00032 0.00010 -0.00022 -3.12891 D113 -0.00373 -0.00001 -0.00032 -0.00003 -0.00035 -0.00409 D114 -0.00806 0.00000 -0.00008 0.00002 -0.00006 -0.00812 D115 3.11690 0.00000 -0.00009 -0.00011 -0.00020 3.11671 D116 3.11741 0.00000 0.00030 -0.00009 0.00021 3.11762 D117 -0.06180 0.00000 0.00033 -0.00007 0.00025 -0.06154 D118 -0.00327 0.00000 0.00007 -0.00001 0.00006 -0.00321 D119 3.10071 0.00000 0.00009 0.00001 0.00010 3.10081 D120 0.01313 0.00000 0.00002 -0.00001 0.00001 0.01314 D121 3.11805 0.00000 0.00001 -0.00003 -0.00002 3.11803 D122 -3.11192 0.00000 0.00002 0.00012 0.00015 -3.11177 D123 -0.00700 0.00000 0.00001 0.00010 0.00012 -0.00688 D124 -0.00691 0.00000 0.00006 -0.00001 0.00005 -0.00685 D125 3.11286 0.00000 0.00001 -0.00002 -0.00001 3.11285 D126 -3.11794 0.00000 0.00007 0.00001 0.00008 -3.11786 D127 0.00183 0.00000 0.00002 0.00000 0.00002 0.00185 D128 3.04697 0.00000 -0.00021 0.00011 -0.00010 3.04687 D129 -0.12757 0.00000 -0.00022 0.00010 -0.00012 -0.12769 D130 -0.00466 0.00000 -0.00007 0.00002 -0.00006 -0.00471 D131 -3.13801 0.00000 -0.00002 -0.00007 -0.00009 -3.13811 D132 -3.11993 0.00000 -0.00002 0.00003 0.00001 -3.11992 D133 0.02990 0.00000 0.00003 -0.00005 -0.00002 0.02988 D134 0.12455 0.00000 0.00018 -0.00009 0.00009 0.12465 D135 -3.04084 0.00000 0.00013 -0.00010 0.00003 -3.04081 D136 0.00958 0.00000 0.00001 -0.00001 0.00000 0.00958 D137 -3.09433 0.00000 -0.00001 -0.00003 -0.00004 -3.09437 D138 -3.14027 0.00000 -0.00004 0.00008 0.00004 -3.14023 D139 0.03901 0.00000 -0.00006 0.00006 -0.00001 0.03900 D140 -0.20254 0.00000 -0.00032 0.00014 -0.00017 -0.20272 D141 1.87872 0.00000 -0.00031 0.00010 -0.00020 1.87852 D142 -2.28089 0.00000 -0.00032 0.00012 -0.00021 -2.28109 D143 0.20363 0.00000 0.00033 -0.00015 0.00018 0.20381 D144 -1.87610 0.00000 0.00033 -0.00011 0.00022 -1.87588 D145 2.28126 0.00000 0.00032 -0.00011 0.00021 2.28146 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.006847 0.001800 NO RMS Displacement 0.001011 0.001200 YES Predicted change in Energy=-6.751047D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042024 1.628610 0.555316 2 6 0 0.005943 0.751190 1.763940 3 6 0 1.094285 0.276418 2.577738 4 6 0 2.489100 0.441851 2.550269 5 6 0 3.261078 -0.179995 3.524135 6 6 0 2.667148 -0.968977 4.529698 7 6 0 1.289587 -1.155539 4.581309 8 6 0 0.515589 -0.528617 3.600977 9 7 0 -0.852710 -0.543955 3.394397 10 6 0 -1.145448 0.236597 2.291357 11 6 0 -2.535968 0.509608 1.813619 12 7 0 -2.489202 1.037827 0.414589 13 6 0 -1.216932 1.196857 -0.336442 14 1 0 -0.946218 0.219977 -0.771715 15 6 0 -1.355190 2.181684 -1.512165 16 8 0 -0.393538 2.846830 -1.880235 17 7 0 -2.578276 2.230081 -2.111793 18 6 0 -2.776000 3.053405 -3.296390 19 1 0 -2.908245 2.429492 -4.190579 20 1 0 -3.665677 3.681965 -3.173746 21 1 0 -1.893962 3.680054 -3.423882 22 6 0 -3.641137 1.310692 -1.749120 23 6 0 -3.650848 0.872679 -0.289596 24 8 0 -4.674916 0.391757 0.182147 25 1 0 -4.607320 1.792291 -1.926543 26 1 0 -3.623436 0.403995 -2.376885 27 1 0 -3.110394 -0.424141 1.773868 28 6 0 -3.286121 1.457300 2.757092 29 6 0 -2.678461 2.661823 3.177002 30 6 0 -3.396239 3.463860 4.036563 31 6 0 -4.664448 3.110841 4.496639 32 6 0 -5.274531 1.936651 4.106979 33 6 0 -4.558677 1.113472 3.217691 34 1 0 -5.021157 0.202975 2.852135 35 1 0 -6.262332 1.666161 4.463904 36 8 0 -5.126470 4.071807 5.363470 37 6 0 -4.169406 5.136438 5.304507 38 8 0 -3.017436 4.659869 4.602127 39 1 0 -4.603861 5.988865 4.763262 40 1 0 -3.883324 5.423940 6.320385 41 1 0 -1.682107 2.939783 2.851340 42 1 0 -1.535186 -0.956737 4.011750 43 1 0 0.833816 -1.766432 5.356278 44 1 0 3.296312 -1.441410 5.279035 45 1 0 4.340564 -0.056867 3.513753 46 1 0 2.956889 1.050557 1.780681 47 1 0 -0.150721 2.690478 0.813366 48 1 0 0.867328 1.559821 -0.046989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494302 0.000000 3 C 2.685109 1.439501 0.000000 4 C 3.434359 2.622989 1.404860 0.000000 5 C 4.795354 3.815927 2.408106 1.389625 0.000000 6 C 5.466515 4.205996 2.799117 2.437268 1.409398 7 C 5.072800 3.636060 2.470414 2.848791 2.440509 8 C 3.773674 2.296160 1.424777 2.437323 2.768602 9 N 3.665738 2.252349 2.265112 3.584977 4.131894 10 C 2.483765 1.366996 2.258319 3.649535 4.594645 11 C 3.009194 2.553848 3.717121 5.079227 6.083351 12 N 2.521410 2.851080 4.254448 5.449753 6.649668 13 C 1.536897 2.470961 3.831629 4.757921 6.070614 14 H 2.136077 2.760135 3.922458 4.783954 6.026247 15 C 2.510930 3.825161 5.133933 5.857384 7.228539 16 O 2.745820 4.222713 5.356693 5.807141 7.192017 17 N 3.729317 4.887393 6.268668 7.114133 8.465826 18 C 4.933589 6.216618 7.562813 8.290049 9.665441 19 H 5.601799 6.838529 8.152674 8.861212 10.216985 20 H 5.590441 6.815495 8.205763 9.007994 10.380572 21 H 4.844802 6.253109 7.518896 8.086264 9.473614 22 C 4.285454 5.094686 6.497357 7.537867 8.813056 23 C 3.782714 4.195699 5.576147 6.778599 7.964132 24 O 4.809652 4.953958 6.247866 7.545438 8.629935 25 H 5.198879 5.998813 7.422582 8.498512 9.772998 26 H 4.787901 5.517188 6.842621 7.851202 9.086232 27 H 3.887615 3.330624 4.337777 5.719010 6.612012 28 C 3.924453 3.510360 4.540331 5.867460 6.792268 29 C 3.858960 3.585149 4.503652 5.659042 6.593524 30 C 5.170878 4.908995 5.696732 6.780768 7.606585 31 C 6.252827 5.903232 6.699189 7.879411 8.636512 32 C 6.331534 5.897335 6.756979 8.058023 8.813429 33 C 5.268184 4.804206 5.750319 7.111096 7.931931 34 H 5.665649 5.172663 6.122035 7.520115 8.318273 35 H 7.346476 6.886091 7.720675 9.041488 9.746118 36 O 7.412094 7.093996 7.801478 8.893120 9.581855 37 C 7.203816 7.014240 7.665606 8.600040 9.308399 38 O 5.866710 5.698587 6.341848 7.233515 8.000381 39 H 7.584787 7.594700 8.359272 9.272368 10.072118 40 H 7.899122 7.597511 8.079664 8.924280 9.500820 41 H 3.111395 2.970167 3.857036 4.871271 5.883940 42 H 4.567329 3.216325 3.239009 4.504093 4.883159 43 H 5.944968 4.464156 3.458520 3.935754 3.430034 44 H 6.548514 5.290550 3.885468 3.412393 2.161501 45 H 5.549798 4.743811 3.394928 2.145913 1.086535 46 H 3.290767 2.966140 2.168844 1.087021 2.155555 47 H 1.098166 2.165403 3.238940 3.878377 5.218071 48 H 1.092897 2.162251 2.930499 3.259716 4.637879 6 7 8 9 10 6 C 0.000000 7 C 1.391094 0.000000 8 C 2.384459 1.397554 0.000000 9 N 3.722761 2.524327 1.383890 0.000000 10 C 4.582517 3.620955 2.249377 1.382626 0.000000 11 C 6.052744 5.006764 3.685723 2.538151 1.495431 12 N 6.895602 6.037520 4.651406 3.749586 2.443338 13 C 6.592134 6.000057 4.634885 4.133068 2.798668 14 H 6.524952 5.962025 4.670943 4.236606 3.069590 15 C 7.912646 7.433864 6.081921 5.635241 4.277164 16 O 8.063214 7.784820 6.501065 6.287289 4.978039 17 N 9.047532 8.439218 7.058197 6.402420 5.041300 18 C 10.346742 9.813376 8.440326 7.836241 6.466531 19 H 10.893935 10.364375 9.010072 8.402290 7.066240 20 H 11.003589 10.396969 9.006045 8.301306 6.934657 21 H 10.279915 9.879323 8.536246 8.087978 6.714286 22 C 9.187759 8.394562 7.020325 6.137656 4.869046 23 C 8.156860 7.228228 5.870212 4.838206 3.652800 24 O 8.640526 7.571132 6.283058 5.079702 4.114606 25 H 10.110664 9.263658 7.885701 6.918638 5.674101 26 H 9.442319 8.659469 7.330493 6.471726 5.287810 27 H 6.424284 5.270341 4.061649 2.781656 2.136675 28 C 6.668610 5.576002 4.371384 3.214447 2.507889 29 C 6.602123 5.682406 4.534382 3.695624 3.002702 30 C 7.527143 6.602466 5.606425 4.790041 4.304303 31 C 8.390370 7.325278 6.393797 5.394610 5.050535 32 C 8.467091 7.271469 6.313404 5.119930 4.820372 33 C 7.633511 6.419506 5.347105 4.063555 3.643780 34 H 7.955986 6.682895 5.634850 4.269415 3.916212 35 H 9.310418 8.062707 7.176483 5.940747 5.739871 36 O 9.319075 8.312804 7.490201 6.591474 6.324180 37 C 9.198636 8.361375 7.546128 6.849516 6.498603 38 O 8.000228 7.236701 6.356489 5.764064 5.330041 39 H 10.066464 9.263279 8.368826 7.656544 7.152589 40 H 9.326554 8.548270 7.885337 7.304915 7.116007 41 H 6.083692 5.347469 4.173922 3.622049 2.812259 42 H 4.234150 2.888470 2.134876 1.008607 2.129717 43 H 2.163394 1.086965 2.171298 2.861432 4.162132 44 H 1.086530 2.143709 3.373647 4.644531 5.609916 45 H 2.159725 3.413974 3.854944 5.217432 5.628206 46 H 3.423384 3.935769 3.430338 4.433914 4.213371 47 H 5.928163 5.573485 4.310141 4.197150 3.032404 48 H 5.529939 5.382623 4.218169 4.384922 3.357090 11 12 13 14 15 11 C 0.000000 12 N 1.496157 0.000000 13 C 2.614370 1.485937 0.000000 14 H 3.048794 2.111160 1.103198 0.000000 15 C 3.905242 2.511329 1.539910 2.136310 0.000000 16 O 4.867974 3.595903 2.404930 2.904244 1.225835 17 N 4.286102 2.794997 2.464280 2.915465 1.363024 18 C 5.713205 4.232750 3.826062 4.213123 2.441733 19 H 6.314661 4.829069 4.385693 4.518865 3.106009 20 H 6.017799 4.609957 4.496932 5.015034 3.217148 21 H 6.155917 4.697822 4.019567 4.461428 2.487981 22 C 3.815265 2.466384 2.808093 3.067176 2.457708 23 C 2.407965 1.368420 2.455857 2.823736 2.911738 24 O 2.692711 2.291022 3.588143 3.852603 4.134623 25 H 4.463697 3.246004 3.791793 4.148429 3.301467 26 H 4.330597 3.079052 3.253198 3.126968 3.008797 27 H 1.097011 2.090662 3.265921 3.402725 4.546325 28 C 1.533294 2.509653 3.730861 4.411190 4.741285 29 C 2.551695 3.210001 4.077558 4.955366 4.895903 30 C 3.795938 4.452757 5.386265 6.296421 6.049647 31 C 4.300632 5.068749 6.237577 7.066674 6.922445 32 C 3.846515 4.711654 6.062622 6.744102 6.855366 33 C 2.535236 3.485086 4.879146 5.455598 5.811621 34 H 2.710849 3.612396 5.062307 5.453229 6.033383 35 H 4.716716 5.570302 6.979944 7.600278 7.749787 36 O 5.656978 6.375863 7.485907 8.363707 8.066564 37 C 6.021792 6.597954 7.487170 8.454645 7.944646 38 O 5.023172 5.561807 6.294738 7.271916 6.803604 39 H 6.557349 6.920659 7.774420 8.791723 8.026797 40 H 6.802717 7.487322 8.324134 9.273926 8.846045 41 H 2.776994 3.194776 3.662804 4.589707 4.440919 42 H 2.825511 4.222322 4.862719 4.961157 6.355763 43 H 5.393165 6.582294 6.737485 6.683310 8.219177 44 H 7.059112 7.954974 7.672250 7.574354 8.993535 45 H 7.106197 7.579504 6.876161 6.811163 7.919127 46 H 5.519528 5.614827 4.682350 4.736965 5.542230 47 H 3.383209 2.891154 2.165587 3.041164 2.667904 48 H 4.018362 3.428094 2.135338 2.368409 2.733687 16 17 18 19 20 16 O 0.000000 17 N 2.281903 0.000000 18 C 2.779262 1.456101 0.000000 19 H 3.440293 2.114237 1.098332 0.000000 20 H 3.616285 2.101940 1.096199 1.782229 0.000000 21 H 2.308329 2.071784 1.089465 1.783396 1.789287 22 C 3.594971 1.451371 2.485871 2.783804 2.766422 23 C 4.127648 2.512638 3.815984 4.265302 4.026242 24 O 5.348925 3.610746 4.773937 5.137531 4.806875 25 H 4.343980 2.083986 2.611632 2.901506 2.452157 26 H 4.079994 2.120665 2.929678 2.811338 3.373701 27 H 5.606517 4.735652 6.157326 6.615037 6.453474 28 C 5.639383 4.980389 6.281116 7.025531 6.345710 29 C 5.552545 5.307333 6.485958 7.374824 6.507479 30 C 6.663741 6.324045 7.370574 8.306258 7.218637 31 C 7.679512 6.985644 8.018780 8.889108 7.756193 32 C 7.778126 6.784468 7.893013 8.642434 7.657903 33 C 6.807478 5.794152 7.026701 7.703136 6.945867 34 H 7.127423 5.892147 7.139331 7.682552 7.088860 35 H 8.722662 7.558443 8.619809 9.313037 8.315033 36 O 8.739134 8.109549 9.030781 9.944726 8.670060 37 C 8.433268 8.122815 8.958574 9.953631 8.616845 38 O 7.224470 7.153562 8.063845 9.071835 7.863887 39 H 8.469667 8.093073 8.770176 9.783431 8.318538 40 H 9.277406 9.110736 9.966341 10.972596 9.655070 41 H 4.904779 5.093082 6.245326 7.166062 6.386474 42 H 7.105349 6.981520 8.427917 8.979424 8.814074 43 H 8.669239 9.131624 10.541834 11.079317 11.076631 44 H 9.124645 10.129904 11.428659 11.964698 12.089986 45 H 7.741982 9.205827 10.329440 10.866644 11.081579 46 H 5.277714 6.868820 7.915433 8.482760 8.679230 47 H 2.709039 3.829039 4.890184 5.719399 5.406942 48 H 2.570402 4.072451 5.105217 5.672797 5.901546 21 22 23 24 25 21 H 0.000000 22 C 3.386934 0.000000 23 C 4.559798 1.523864 0.000000 24 O 5.616943 2.375486 1.225782 0.000000 25 H 3.628772 1.094041 2.107159 2.532319 0.000000 26 H 3.849655 1.102952 2.139438 2.766660 1.760171 27 H 6.733552 3.962674 2.496340 2.376340 4.565786 28 C 6.714401 4.522553 3.123639 3.113596 4.877933 29 C 6.724872 5.197979 4.020432 4.255371 5.524741 30 C 7.613266 6.178207 5.049227 5.092087 6.310269 31 C 8.410366 6.580061 5.380037 5.099840 6.557370 32 C 8.436917 6.111767 4.806064 4.260345 6.072018 33 C 7.602535 5.054700 3.630867 3.122324 5.189056 34 H 7.826737 4.929812 3.492381 2.698955 5.053014 35 H 9.238809 6.752680 5.481352 4.741037 6.602483 36 O 9.371239 7.772960 6.661008 6.371246 7.655717 37 C 9.136930 8.041708 7.052839 7.000437 7.978921 38 O 8.163275 7.207242 6.218760 6.363980 7.305770 39 H 8.927681 8.076092 7.253618 7.233207 7.897135 40 H 10.097002 9.060595 8.028690 7.976681 9.040181 41 H 6.322286 5.258895 4.244331 4.751203 5.718547 42 H 8.770244 6.539411 5.130728 5.132466 7.229004 43 H 10.686261 8.943186 7.678086 7.859741 9.762681 44 H 11.353815 10.251694 9.199331 9.637387 11.173387 45 H 10.048118 9.657930 8.899000 9.621837 10.633948 46 H 7.585018 7.487398 6.926752 7.825202 8.456415 47 H 4.687475 4.544574 4.095340 5.113795 5.308024 48 H 4.850105 4.825513 4.576565 5.668628 5.792974 26 27 28 29 30 26 H 0.000000 27 H 4.263540 0.000000 28 C 5.251758 2.130125 0.000000 29 C 6.069302 3.417385 1.412957 0.000000 30 C 7.109621 4.507554 2.382320 1.377430 0.000000 31 C 7.460299 4.724898 2.767671 2.426356 1.394506 32 C 6.864083 3.962352 2.450662 2.851370 2.421839 33 C 5.716408 2.558594 1.396341 2.436033 2.747023 34 H 5.416335 2.281874 2.143062 3.411699 3.831005 35 H 7.439975 4.641160 3.437246 3.935935 3.410107 36 O 8.696267 6.096175 4.125013 3.572316 2.263621 37 C 9.038689 6.671354 4.561313 3.587885 2.236737 38 O 8.196726 5.818492 3.705778 2.477514 1.376152 39 H 9.117769 7.231429 5.127985 4.158437 2.891729 40 H 10.045392 7.447703 5.365439 4.354519 3.048772 41 H 6.126445 3.810110 2.186206 1.084454 2.148873 42 H 6.857627 2.788021 3.235354 3.885597 4.796437 43 H 9.185840 5.494742 5.841412 6.057621 6.854995 44 H 10.483394 7.373392 7.621754 7.546720 8.390211 45 H 9.916517 7.660213 7.812270 7.534680 8.516277 46 H 7.810511 6.243934 6.331982 6.025203 7.160675 47 H 5.240750 4.402622 3.889670 3.460790 4.639020 48 H 5.189539 4.803530 5.012437 4.917434 6.203126 31 32 33 34 35 31 C 0.000000 32 C 1.379405 0.000000 33 C 2.374106 1.407446 0.000000 34 H 3.359660 2.155101 1.084677 0.000000 35 H 2.154392 1.084579 2.181961 2.505839 0.000000 36 O 1.374160 2.481851 3.698446 4.613649 2.808298 37 C 2.236239 3.590824 4.548691 5.574825 4.138814 38 O 2.263463 3.571494 4.107191 5.190499 4.417097 39 H 2.890983 4.159441 5.114713 6.107624 4.639603 40 H 3.047398 4.358418 5.353778 6.370392 4.819451 41 H 3.410370 3.935532 3.426993 4.317334 5.020053 42 H 5.154861 4.729002 3.749373 3.852484 5.424938 43 H 7.399843 7.251584 6.476602 6.665583 7.933117 44 H 9.203740 9.286784 8.513366 8.818964 10.084102 45 H 9.596389 9.837484 8.980748 9.388667 10.783924 46 H 8.349011 8.599599 7.651973 8.094172 9.621471 47 H 5.840971 6.137554 5.262870 5.836557 7.192180 48 H 7.324669 7.424277 6.348141 6.702254 8.437507 36 37 38 39 40 36 O 0.000000 37 C 1.432789 0.000000 38 O 2.318077 1.430906 0.000000 39 H 2.075688 1.099240 2.075799 0.000000 40 H 2.071077 1.093850 2.070260 1.806363 0.000000 41 H 4.410885 4.126740 2.794110 4.635622 4.801110 42 H 6.325403 6.762923 5.838825 7.630395 7.180291 43 H 8.343266 8.525522 7.529822 9.490238 8.653459 44 H 10.067072 9.950160 8.806090 10.857612 9.988223 45 H 10.492480 10.129009 8.807515 10.868068 10.273693 46 H 9.343716 8.938449 7.528629 9.510396 9.301822 47 H 6.882557 6.504069 5.143080 6.805255 7.192454 48 H 8.456285 8.173090 6.805584 8.525776 8.834227 41 42 43 44 45 41 H 0.000000 42 H 4.068293 0.000000 43 H 5.895171 2.841747 0.000000 44 H 7.062097 5.018394 2.485053 0.000000 45 H 6.759532 5.965082 4.314486 2.474600 0.000000 46 H 5.122087 5.402373 5.022724 4.308548 2.478806 47 H 2.561374 5.044659 6.439830 6.992620 5.917063 48 H 4.099297 5.345887 6.345106 6.578289 5.230289 46 47 48 46 H 0.000000 47 H 3.644487 0.000000 48 H 2.822409 1.747862 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.273120 1.600190 0.978799 2 6 0 1.945289 0.521590 0.192829 3 6 0 3.259129 -0.061665 0.268998 4 6 0 4.385921 0.152773 1.080163 5 6 0 5.523468 -0.617556 0.871268 6 6 0 5.560842 -1.601999 -0.136641 7 6 0 4.463267 -1.835152 -0.958901 8 6 0 3.320420 -1.059357 -0.746306 9 7 0 2.103674 -1.057332 -1.405607 10 6 0 1.283879 -0.107492 -0.824751 11 6 0 -0.136017 0.124249 -1.232802 12 7 0 -0.599478 1.444252 -0.702442 13 6 0 0.290094 2.351960 0.067451 14 1 0 0.896925 2.932474 -0.647954 15 6 0 -0.504010 3.372460 0.903694 16 8 0 -0.047288 3.799531 1.958059 17 7 0 -1.697272 3.774676 0.381983 18 6 0 -2.469674 4.813750 1.048280 19 1 0 -2.460623 5.744538 0.465284 20 1 0 -3.509241 4.488885 1.172445 21 1 0 -2.019533 4.997185 2.023297 22 6 0 -2.124823 3.367300 -0.943808 23 6 0 -1.659871 1.982943 -1.379164 24 8 0 -2.236879 1.423510 -2.304711 25 1 0 -3.218123 3.342812 -0.975773 26 1 0 -1.805408 4.091295 -1.712123 27 1 0 -0.208223 0.186130 -2.325684 28 6 0 -1.050619 -1.023050 -0.787605 29 6 0 -1.004740 -1.484691 0.547022 30 6 0 -1.839305 -2.527944 0.882341 31 6 0 -2.689313 -3.126856 -0.046873 32 6 0 -2.745751 -2.698790 -1.356962 33 6 0 -1.908557 -1.624182 -1.710834 34 1 0 -1.954883 -1.228405 -2.719664 35 1 0 -3.410155 -3.164397 -2.076745 36 8 0 -3.374604 -4.157738 0.549764 37 6 0 -3.049810 -4.081119 1.943149 38 8 0 -1.960803 -3.165557 2.095799 39 1 0 -3.921675 -3.712367 2.501900 40 1 0 -2.747069 -5.069766 2.300125 41 1 0 -0.330598 -1.049388 1.276462 42 1 0 1.818025 -1.717066 -2.113026 43 1 0 4.495086 -2.593225 -1.737237 44 1 0 6.463794 -2.190216 -0.275299 45 1 0 6.399812 -0.461714 1.494399 46 1 0 4.366527 0.907593 1.862138 47 1 0 0.734451 1.207918 1.851683 48 1 0 1.981394 2.334399 1.370857 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1658309 0.1515815 0.0966758 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2728.9433451071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/385260/Gau-25353.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 -0.000084 -0.000640 Ang= -0.07 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) = -1314.94060858 A.U. after 7 cycles NFock= 7 Conv=0.88D-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 0.000004470 0.000005989 0.000008054 2 6 -0.000007012 0.000000123 -0.000001039 3 6 -0.000009065 -0.000014833 0.000031416 4 6 -0.000002954 -0.000002146 -0.000001321 5 6 -0.000004559 -0.000002071 0.000005302 6 6 -0.000005217 -0.000000983 -0.000001014 7 6 -0.000001066 -0.000001463 0.000002210 8 6 0.000022187 0.000018704 -0.000015844 9 7 -0.000009382 -0.000019769 0.000009131 10 6 0.000004218 0.000007128 -0.000022429 11 6 -0.000001378 0.000005496 -0.000012107 12 7 0.000000352 -0.000023791 -0.000009062 13 6 -0.000007097 0.000009904 0.000016372 14 1 0.000003597 0.000001277 0.000000743 15 6 -0.000012207 -0.000015327 -0.000005029 16 8 0.000008700 0.000008028 0.000000006 17 7 0.000013929 -0.000006893 -0.000001518 18 6 0.000001684 0.000003476 -0.000006077 19 1 0.000005377 0.000000669 0.000001066 20 1 0.000004984 0.000003668 -0.000001064 21 1 0.000005505 0.000002483 0.000001891 22 6 -0.000002141 0.000004496 -0.000002638 23 6 0.000024778 0.000011604 0.000003816 24 8 -0.000011792 -0.000000973 -0.000000839 25 1 0.000001421 0.000003134 -0.000000559 26 1 0.000003278 0.000002619 -0.000002245 27 1 -0.000002074 0.000000563 0.000000568 28 6 0.000005115 0.000009271 0.000004510 29 6 -0.000005693 -0.000008680 -0.000008585 30 6 -0.000014117 -0.000004534 0.000001880 31 6 0.000010489 0.000006019 -0.000005828 32 6 0.000004329 -0.000008969 -0.000015610 33 6 -0.000010885 0.000005422 0.000004811 34 1 -0.000000160 0.000000674 -0.000004532 35 1 -0.000002180 0.000000369 -0.000000005 36 8 -0.000002643 -0.000003265 -0.000000865 37 6 -0.000002888 0.000005697 -0.000001105 38 8 0.000000311 0.000001644 0.000002004 39 1 -0.000001918 0.000001582 -0.000001698 40 1 -0.000002605 -0.000001240 -0.000000173 41 1 0.000001678 -0.000000239 0.000004218 42 1 -0.000004018 0.000003569 0.000003146 43 1 -0.000003851 -0.000002311 0.000001361 44 1 -0.000003030 -0.000001697 0.000004956 45 1 -0.000001078 -0.000002511 0.000004785 46 1 -0.000000268 -0.000001047 0.000003359 47 1 0.000003463 0.000000056 0.000001496 48 1 0.000001416 -0.000000923 0.000004085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031416 RMS 0.000007691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023811 RMS 0.000003207 Search for a local minimum. Step number 33 out of a maximum of 288 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 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= 9.26D-07 DEPred=-6.75D-08 R=-1.37D+01 Trust test=-1.37D+01 RLast= 8.41D-03 DXMaxT set to 1.88D-01 ITU= -1 0 1 1 1 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00081 0.00106 0.00116 0.00203 0.00321 Eigenvalues --- 0.00491 0.00780 0.00800 0.01352 0.01454 Eigenvalues --- 0.01835 0.01890 0.02236 0.02404 0.02549 Eigenvalues --- 0.02625 0.02694 0.02727 0.02791 0.02811 Eigenvalues --- 0.02814 0.02816 0.02818 0.02827 0.02838 Eigenvalues --- 0.02863 0.02865 0.02867 0.02869 0.02882 Eigenvalues --- 0.03043 0.03104 0.03630 0.03800 0.04156 Eigenvalues --- 0.04730 0.05452 0.05702 0.06125 0.06206 Eigenvalues --- 0.06623 0.06815 0.07010 0.07483 0.07542 Eigenvalues --- 0.07812 0.09278 0.09901 0.09972 0.10349 Eigenvalues --- 0.11788 0.11924 0.12035 0.15625 0.15843 Eigenvalues --- 0.15893 0.15980 0.15994 0.16000 0.16002 Eigenvalues --- 0.16004 0.16018 0.16093 0.16333 0.18102 Eigenvalues --- 0.19303 0.19647 0.20725 0.21601 0.22001 Eigenvalues --- 0.22381 0.22601 0.22728 0.23201 0.23563 Eigenvalues --- 0.23673 0.23765 0.24395 0.24574 0.24595 Eigenvalues --- 0.24858 0.24914 0.25163 0.25734 0.27977 Eigenvalues --- 0.28374 0.28610 0.30158 0.30389 0.30559 Eigenvalues --- 0.31584 0.31595 0.31747 0.31837 0.31892 Eigenvalues --- 0.32073 0.32137 0.32184 0.32236 0.32502 Eigenvalues --- 0.32618 0.32855 0.33223 0.33252 0.33307 Eigenvalues --- 0.33346 0.33383 0.33441 0.33520 0.34159 Eigenvalues --- 0.35789 0.37086 0.37723 0.38021 0.39505 Eigenvalues --- 0.41183 0.44296 0.45783 0.47966 0.48953 Eigenvalues --- 0.49853 0.50682 0.51084 0.51268 0.52538 Eigenvalues --- 0.52921 0.54012 0.55710 0.55859 0.55959 Eigenvalues --- 0.56822 0.56955 0.57154 0.58954 0.62177 Eigenvalues --- 0.73500 0.98896 1.00104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-6.16346877D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.58407 -0.67559 -0.04699 0.21351 -0.07499 Iteration 1 RMS(Cart)= 0.00045550 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 2.82382 0.00000 -0.00001 0.00000 -0.00001 2.82381 R2 2.90431 0.00001 0.00002 0.00001 0.00003 2.90435 R3 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 R4 2.06528 0.00000 -0.00001 0.00000 -0.00001 2.06527 R5 2.72026 0.00000 -0.00001 0.00001 0.00000 2.72027 R6 2.58325 -0.00001 0.00000 -0.00001 -0.00001 2.58324 R7 2.65480 0.00000 0.00000 0.00000 0.00000 2.65480 R8 2.69244 -0.00002 -0.00002 -0.00003 -0.00005 2.69238 R9 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R10 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R11 2.66338 0.00000 0.00000 0.00000 0.00000 2.66337 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R13 2.62879 0.00000 0.00000 0.00000 0.00000 2.62879 R14 2.05324 0.00000 0.00000 0.00000 0.00000 2.05325 R15 2.64099 0.00000 -0.00001 0.00001 0.00000 2.64099 R16 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R17 2.61517 0.00001 0.00004 0.00000 0.00004 2.61521 R18 2.61278 0.00002 0.00001 0.00002 0.00003 2.61281 R19 1.90599 0.00000 0.00001 -0.00002 0.00000 1.90599 R20 2.82595 0.00000 -0.00001 0.00002 0.00001 2.82596 R21 2.82733 -0.00001 -0.00001 0.00001 0.00000 2.82732 R22 2.07305 0.00000 0.00000 -0.00001 0.00000 2.07305 R23 2.89751 0.00000 0.00005 -0.00001 0.00004 2.89755 R24 2.80801 -0.00001 -0.00003 -0.00001 -0.00005 2.80797 R25 2.58594 -0.00001 -0.00006 0.00001 -0.00005 2.58589 R26 2.08474 0.00000 0.00000 0.00000 0.00000 2.08474 R27 2.91001 0.00000 -0.00001 0.00001 0.00000 2.91000 R28 2.31649 0.00001 0.00003 0.00000 0.00003 2.31652 R29 2.57574 -0.00001 -0.00004 0.00000 -0.00004 2.57571 R30 2.75163 0.00000 0.00002 0.00000 0.00002 2.75165 R31 2.74269 0.00000 -0.00002 0.00000 -0.00002 2.74267 R32 2.07555 0.00000 -0.00001 0.00000 -0.00001 2.07553 R33 2.07152 0.00000 0.00001 0.00000 0.00001 2.07152 R34 2.05879 0.00000 0.00000 -0.00001 0.00000 2.05879 R35 2.87969 0.00000 0.00001 -0.00001 0.00000 2.87969 R36 2.06744 0.00000 0.00001 0.00000 0.00002 2.06745 R37 2.08428 0.00000 -0.00001 0.00000 -0.00001 2.08426 R38 2.31639 0.00001 0.00002 0.00000 0.00003 2.31642 R39 2.67010 -0.00001 -0.00001 -0.00001 -0.00002 2.67008 R40 2.63870 0.00000 0.00001 0.00001 0.00002 2.63872 R41 2.60296 0.00000 0.00001 0.00000 0.00001 2.60298 R42 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R43 2.63523 -0.00001 -0.00002 -0.00001 -0.00003 2.63520 R44 2.60055 0.00001 0.00002 0.00001 0.00002 2.60057 R45 2.60670 0.00000 0.00002 0.00000 0.00002 2.60671 R46 2.59679 0.00000 0.00000 0.00000 0.00000 2.59679 R47 2.65969 -0.00001 -0.00003 0.00000 -0.00003 2.65965 R48 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R49 2.04974 0.00000 -0.00001 0.00000 -0.00001 2.04974 R50 2.70758 0.00000 0.00000 0.00001 0.00001 2.70759 R51 2.70402 0.00000 -0.00001 0.00001 0.00000 2.70402 R52 2.07726 0.00000 0.00001 0.00000 0.00001 2.07727 R53 2.06708 0.00000 0.00000 0.00000 -0.00001 2.06707 A1 1.90593 0.00000 -0.00006 0.00000 -0.00007 1.90586 A2 1.96155 0.00000 0.00003 0.00001 0.00004 1.96159 A3 1.96284 0.00000 0.00001 -0.00001 0.00000 1.96284 A4 1.90956 0.00000 0.00003 0.00001 0.00004 1.90959 A5 1.87405 0.00000 -0.00002 0.00000 -0.00002 1.87403 A6 1.84702 0.00000 0.00001 0.00000 0.00001 1.84702 A7 2.31201 0.00000 0.00001 0.00000 0.00001 2.31202 A8 2.10141 0.00000 -0.00001 0.00000 -0.00002 2.10139 A9 1.86976 0.00000 0.00000 0.00000 0.00000 1.86977 A10 2.34725 -0.00001 -0.00001 -0.00002 -0.00003 2.34722 A11 1.86009 0.00001 0.00000 0.00001 0.00002 1.86011 A12 2.07583 0.00000 0.00001 0.00001 0.00001 2.07585 A13 2.07734 0.00000 0.00000 0.00000 -0.00001 2.07733 A14 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A15 2.10328 0.00000 0.00000 0.00001 0.00001 2.10329 A16 2.11345 0.00000 0.00000 0.00000 0.00000 2.11345 A17 2.08808 0.00000 0.00000 0.00001 0.00000 2.08808 A18 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A19 2.11631 0.00000 0.00000 0.00000 0.00000 2.11631 A20 2.08454 0.00000 0.00000 0.00000 0.00000 2.08454 A21 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A22 2.05133 0.00000 0.00000 0.00000 -0.00001 2.05132 A23 2.11420 0.00000 0.00001 0.00000 0.00000 2.11420 A24 2.11766 0.00000 0.00000 0.00001 0.00000 2.11766 A25 2.13210 0.00000 0.00000 0.00000 0.00000 2.13211 A26 1.87617 0.00000 0.00001 -0.00001 0.00000 1.87617 A27 2.27486 0.00000 -0.00001 0.00001 0.00000 2.27486 A28 1.89882 -0.00001 -0.00002 0.00001 -0.00001 1.89881 A29 2.19222 0.00000 0.00000 0.00000 0.00000 2.19222 A30 2.18474 0.00000 0.00001 0.00000 0.00001 2.18474 A31 1.91983 0.00000 0.00001 -0.00002 -0.00001 1.91982 A32 2.20335 0.00000 -0.00001 -0.00001 -0.00002 2.20333 A33 2.15892 0.00000 0.00000 0.00002 0.00002 2.15894 A34 1.91146 0.00000 -0.00003 0.00001 -0.00002 1.91144 A35 1.92099 0.00000 0.00002 0.00001 0.00003 1.92102 A36 1.95108 0.00000 0.00000 -0.00003 -0.00003 1.95105 A37 1.85771 0.00000 -0.00001 0.00003 0.00001 1.85772 A38 1.95245 0.00000 0.00001 0.00001 0.00002 1.95247 A39 1.86733 0.00000 0.00001 -0.00003 -0.00001 1.86732 A40 2.13787 0.00000 -0.00003 -0.00002 -0.00005 2.13782 A41 1.99550 0.00000 0.00004 0.00002 0.00006 1.99556 A42 2.07106 0.00000 0.00009 0.00004 0.00013 2.07119 A43 1.97289 0.00000 0.00000 -0.00001 0.00000 1.97289 A44 1.86513 0.00000 -0.00005 -0.00002 -0.00006 1.86507 A45 1.90920 0.00000 -0.00001 0.00002 0.00001 1.90921 A46 1.89099 0.00000 0.00001 -0.00003 -0.00002 1.89097 A47 1.95785 0.00000 0.00005 0.00005 0.00011 1.95796 A48 1.86199 0.00000 -0.00002 -0.00002 -0.00004 1.86195 A49 2.10114 0.00000 -0.00006 -0.00001 -0.00007 2.10107 A50 2.02545 0.00000 0.00008 0.00003 0.00011 2.02556 A51 2.15626 0.00000 -0.00002 -0.00001 -0.00004 2.15623 A52 2.09419 0.00000 -0.00002 0.00002 0.00000 2.09419 A53 2.12317 0.00000 0.00009 0.00004 0.00013 2.12330 A54 2.05108 0.00000 0.00004 -0.00006 -0.00003 2.05105 A55 1.93637 0.00000 -0.00002 -0.00001 -0.00004 1.93633 A56 1.92134 0.00000 0.00001 0.00001 0.00001 1.92135 A57 1.88651 0.00000 -0.00001 0.00000 -0.00002 1.88650 A58 1.89556 0.00000 0.00001 0.00000 0.00001 1.89557 A59 1.90599 0.00000 0.00003 0.00001 0.00004 1.90602 A60 1.91809 0.00000 -0.00001 0.00000 -0.00001 1.91809 A61 2.01095 0.00000 0.00007 0.00004 0.00010 2.01105 A62 1.90430 0.00000 0.00001 -0.00002 0.00000 1.90430 A63 1.94633 0.00000 -0.00002 0.00000 -0.00001 1.94632 A64 1.85066 0.00000 -0.00003 -0.00002 -0.00005 1.85061 A65 1.88488 0.00000 -0.00004 0.00001 -0.00003 1.88485 A66 1.85849 0.00000 0.00000 -0.00002 -0.00001 1.85848 A67 2.04067 0.00000 0.00007 0.00003 0.00011 2.04078 A68 2.16338 0.00000 0.00000 0.00001 0.00001 2.16339 A69 2.07910 -0.00001 -0.00007 -0.00004 -0.00011 2.07899 A70 2.09366 0.00000 0.00001 0.00001 0.00001 2.09367 A71 2.09053 0.00000 -0.00001 -0.00001 -0.00001 2.09052 A72 2.09881 0.00000 0.00000 0.00000 0.00000 2.09881 A73 2.04623 0.00000 0.00000 0.00000 0.00000 2.04623 A74 2.12279 0.00000 0.00001 0.00001 0.00002 2.12280 A75 2.11404 0.00000 -0.00001 -0.00001 -0.00002 2.11403 A76 2.13221 0.00000 0.00000 0.00000 0.00000 2.13221 A77 2.23836 0.00000 0.00000 0.00001 0.00000 2.23836 A78 1.91214 0.00000 0.00000 -0.00001 -0.00001 1.91214 A79 2.12294 0.00000 -0.00001 0.00000 0.00000 2.12294 A80 1.91437 0.00000 0.00001 -0.00001 0.00000 1.91438 A81 2.24563 0.00000 0.00000 0.00000 0.00000 2.24562 A82 2.03913 0.00000 0.00001 0.00000 0.00001 2.03914 A83 2.12016 0.00000 -0.00002 -0.00001 -0.00002 2.12014 A84 2.12387 0.00000 0.00000 0.00001 0.00001 2.12388 A85 2.12696 0.00000 -0.00001 0.00000 -0.00001 2.12696 A86 2.07613 0.00000 -0.00002 0.00000 -0.00002 2.07612 A87 2.07949 0.00000 0.00002 0.00000 0.00002 2.07951 A88 1.84323 0.00000 -0.00003 0.00002 -0.00001 1.84322 A89 1.88650 0.00000 0.00001 -0.00003 -0.00002 1.88648 A90 1.90972 0.00000 -0.00002 0.00003 0.00001 1.90973 A91 1.90899 0.00000 -0.00001 -0.00001 -0.00001 1.90897 A92 1.91215 0.00000 -0.00001 0.00003 0.00002 1.91217 A93 1.91013 0.00000 0.00001 -0.00001 0.00000 1.91012 A94 1.93567 0.00000 0.00002 -0.00001 0.00001 1.93568 A95 1.84376 0.00000 -0.00003 0.00002 -0.00001 1.84375 D1 2.58452 0.00000 -0.00001 -0.00004 -0.00006 2.58446 D2 -0.55509 0.00000 0.00001 0.00001 0.00002 -0.55506 D3 -1.57628 0.00000 0.00001 -0.00003 -0.00002 -1.57630 D4 1.56730 0.00000 0.00003 0.00002 0.00005 1.56736 D5 0.50602 0.00000 0.00005 -0.00003 0.00002 0.50603 D6 -2.63359 0.00000 0.00007 0.00002 0.00009 -2.63349 D7 0.85106 0.00000 0.00013 0.00004 0.00017 0.85122 D8 -1.22761 0.00000 0.00014 0.00009 0.00023 -1.22737 D9 3.04613 0.00000 0.00019 0.00012 0.00031 3.04644 D10 -1.30251 0.00000 0.00011 0.00002 0.00013 -1.30238 D11 2.90202 0.00000 0.00012 0.00008 0.00020 2.90221 D12 0.89257 0.00000 0.00017 0.00010 0.00028 0.89284 D13 2.98389 0.00000 0.00010 0.00002 0.00011 2.98400 D14 0.90522 0.00000 0.00011 0.00007 0.00018 0.90541 D15 -1.10423 0.00000 0.00016 0.00010 0.00026 -1.10397 D16 -0.00631 0.00000 0.00011 -0.00004 0.00007 -0.00624 D17 3.13815 0.00000 0.00002 0.00002 0.00004 3.13819 D18 3.13349 0.00000 0.00009 -0.00009 0.00001 3.13349 D19 -0.00523 0.00000 0.00000 -0.00002 -0.00003 -0.00526 D20 3.13679 0.00000 -0.00003 0.00000 -0.00003 3.13676 D21 -0.05356 0.00000 -0.00024 -0.00004 -0.00028 -0.05384 D22 -0.00326 0.00000 -0.00001 0.00004 0.00003 -0.00324 D23 3.08957 0.00000 -0.00022 0.00000 -0.00022 3.08935 D24 3.14048 0.00000 -0.00012 0.00005 -0.00007 3.14041 D25 0.00301 0.00000 -0.00014 0.00006 -0.00008 0.00293 D26 -0.00426 0.00000 -0.00002 -0.00002 -0.00003 -0.00429 D27 3.14145 0.00000 -0.00003 -0.00001 -0.00004 3.14142 D28 -3.13996 0.00000 0.00010 -0.00004 0.00006 -3.13990 D29 0.01170 0.00000 0.00002 0.00000 0.00002 0.01172 D30 0.00398 0.00000 0.00002 0.00001 0.00004 0.00401 D31 -3.12755 0.00000 -0.00006 0.00005 -0.00001 -3.12756 D32 0.00112 0.00000 0.00000 0.00001 0.00001 0.00113 D33 -3.13908 0.00000 0.00001 0.00000 0.00001 -3.13907 D34 3.13859 0.00000 0.00002 0.00000 0.00002 3.13861 D35 -0.00160 0.00000 0.00002 -0.00001 0.00001 -0.00159 D36 0.00259 0.00000 0.00001 0.00000 0.00001 0.00260 D37 -3.13960 0.00000 0.00001 0.00001 0.00001 -3.13959 D38 -3.14040 0.00000 0.00000 0.00001 0.00001 -3.14038 D39 0.00060 0.00000 0.00000 0.00002 0.00002 0.00062 D40 -0.00290 0.00000 0.00000 0.00000 -0.00001 -0.00291 D41 3.13894 0.00000 -0.00002 -0.00001 -0.00003 3.13891 D42 3.13929 0.00000 0.00000 -0.00001 -0.00002 3.13928 D43 -0.00205 0.00000 -0.00002 -0.00002 -0.00004 -0.00209 D44 -0.00037 0.00000 -0.00001 0.00000 -0.00001 -0.00039 D45 3.12862 0.00000 0.00009 -0.00005 0.00004 3.12866 D46 3.14097 0.00000 0.00001 0.00000 0.00001 3.14098 D47 -0.01322 0.00000 0.00011 -0.00004 0.00007 -0.01315 D48 -0.01389 0.00000 -0.00003 0.00003 0.00000 -0.01390 D49 -3.03016 0.00000 0.00010 -0.00005 0.00005 -3.03011 D50 3.13888 0.00000 -0.00012 0.00007 -0.00005 3.13883 D51 0.12261 0.00000 0.00002 -0.00001 0.00001 0.12262 D52 0.01085 0.00000 0.00003 -0.00005 -0.00002 0.01084 D53 -3.08348 0.00000 0.00023 0.00000 0.00023 -3.08325 D54 3.02779 0.00000 -0.00011 0.00003 -0.00007 3.02772 D55 -0.06654 0.00000 0.00009 0.00007 0.00017 -0.06637 D56 0.33650 0.00000 0.00032 0.00003 0.00035 0.33685 D57 2.37308 0.00000 0.00030 0.00007 0.00038 2.37345 D58 -1.83749 0.00000 0.00033 0.00003 0.00036 -1.83713 D59 -2.86017 0.00000 0.00009 -0.00002 0.00007 -2.86010 D60 -0.82359 0.00000 0.00007 0.00002 0.00009 -0.82350 D61 1.24903 0.00000 0.00010 -0.00002 0.00008 1.24911 D62 0.03156 0.00000 -0.00017 0.00001 -0.00016 0.03140 D63 2.75074 0.00000 0.00011 0.00013 0.00024 2.75098 D64 -2.04457 0.00000 -0.00017 -0.00002 -0.00019 -2.04476 D65 0.67461 0.00000 0.00010 0.00010 0.00020 0.67481 D66 2.20475 0.00000 -0.00018 -0.00001 -0.00020 2.20455 D67 -1.35925 0.00000 0.00009 0.00011 0.00020 -1.35905 D68 0.86054 0.00000 -0.00055 0.00010 -0.00045 0.86010 D69 -2.26035 0.00000 -0.00062 0.00014 -0.00048 -2.26082 D70 -1.29040 0.00000 -0.00052 0.00011 -0.00041 -1.29081 D71 1.87189 0.00000 -0.00058 0.00014 -0.00044 1.87145 D72 2.96475 0.00000 -0.00051 0.00008 -0.00043 2.96432 D73 -0.15614 0.00000 -0.00058 0.00012 -0.00046 -0.15661 D74 -0.62449 0.00000 -0.00004 -0.00004 -0.00008 -0.62457 D75 1.43916 0.00000 -0.00009 -0.00009 -0.00017 1.43899 D76 -2.79320 0.00000 -0.00007 -0.00010 -0.00018 -2.79338 D77 2.95684 0.00000 -0.00031 -0.00016 -0.00047 2.95637 D78 -1.26269 0.00000 -0.00036 -0.00020 -0.00056 -1.26326 D79 0.78813 -0.00001 -0.00035 -0.00022 -0.00057 0.78756 D80 -3.07689 0.00000 -0.00021 -0.00006 -0.00027 -3.07716 D81 0.05587 0.00000 -0.00016 -0.00004 -0.00020 0.05567 D82 -0.34037 0.00000 0.00003 0.00004 0.00007 -0.34031 D83 2.79239 0.00000 0.00008 0.00006 0.00014 2.79253 D84 0.41128 0.00000 0.00012 0.00015 0.00027 0.41155 D85 -2.75675 0.00000 0.00012 0.00013 0.00025 -2.75650 D86 2.61496 0.00000 0.00016 0.00020 0.00036 2.61532 D87 -0.55307 0.00001 0.00016 0.00018 0.00034 -0.55273 D88 -1.60018 0.00000 0.00019 0.00017 0.00036 -1.59982 D89 1.51497 0.00000 0.00019 0.00015 0.00034 1.51532 D90 -3.05835 0.00000 -0.00034 0.00006 -0.00029 -3.05863 D91 -0.10504 0.00000 0.00033 0.00003 0.00036 -0.10468 D92 0.05588 0.00000 -0.00034 0.00004 -0.00031 0.05558 D93 3.00919 0.00000 0.00032 0.00001 0.00033 3.00953 D94 1.90765 0.00000 0.00056 0.00014 0.00070 1.90834 D95 -2.27681 0.00000 0.00056 0.00013 0.00069 -2.27612 D96 -0.18164 0.00000 0.00055 0.00013 0.00068 -0.18096 D97 -1.05330 0.00000 -0.00009 0.00015 0.00006 -1.05323 D98 1.04543 0.00000 -0.00008 0.00014 0.00006 1.04549 D99 3.14060 0.00000 -0.00010 0.00015 0.00005 3.14065 D100 0.56754 0.00000 -0.00064 -0.00022 -0.00086 0.56668 D101 2.64618 0.00000 -0.00063 -0.00024 -0.00087 2.64532 D102 -1.58892 0.00000 -0.00063 -0.00027 -0.00089 -1.58981 D103 -2.75789 0.00000 0.00000 -0.00024 -0.00023 -2.75812 D104 -0.67924 0.00000 0.00002 -0.00026 -0.00024 -0.67948 D105 1.36884 0.00000 0.00002 -0.00028 -0.00026 1.36857 D106 -0.33260 0.00000 0.00043 0.00018 0.00061 -0.33199 D107 2.81738 0.00000 0.00038 0.00015 0.00054 2.81791 D108 -2.44074 0.00000 0.00039 0.00019 0.00059 -2.44015 D109 0.70924 0.00000 0.00035 0.00017 0.00052 0.70976 D110 1.85601 0.00000 0.00042 0.00022 0.00064 1.85665 D111 -1.27720 0.00000 0.00038 0.00020 0.00057 -1.27663 D112 -3.12891 0.00000 -0.00011 0.00005 -0.00006 -3.12897 D113 -0.00409 0.00000 -0.00023 0.00004 -0.00019 -0.00428 D114 -0.00812 0.00000 -0.00004 0.00001 -0.00003 -0.00815 D115 3.11671 0.00000 -0.00016 0.00000 -0.00016 3.11655 D116 3.11762 0.00000 0.00010 -0.00006 0.00004 3.11765 D117 -0.06154 0.00000 0.00012 -0.00005 0.00006 -0.06148 D118 -0.00321 0.00000 0.00003 -0.00003 0.00000 -0.00321 D119 3.10081 0.00000 0.00005 -0.00002 0.00003 3.10085 D120 0.01314 0.00000 0.00002 0.00001 0.00002 0.01317 D121 3.11803 0.00000 -0.00004 -0.00001 -0.00005 3.11798 D122 -3.11177 0.00000 0.00014 0.00002 0.00015 -3.11162 D123 -0.00688 0.00000 0.00008 0.00000 0.00008 -0.00680 D124 -0.00685 0.00000 0.00002 -0.00001 0.00000 -0.00685 D125 3.11285 0.00000 -0.00004 -0.00002 -0.00006 3.11280 D126 -3.11786 0.00000 0.00006 0.00000 0.00006 -3.11780 D127 0.00185 0.00000 0.00001 -0.00001 0.00000 0.00185 D128 3.04687 0.00000 -0.00007 0.00002 -0.00005 3.04682 D129 -0.12769 0.00000 -0.00012 0.00000 -0.00012 -0.12781 D130 -0.00471 0.00000 -0.00003 0.00000 -0.00003 -0.00474 D131 -3.13811 0.00000 -0.00009 -0.00001 -0.00010 -3.13821 D132 -3.11992 0.00000 0.00004 0.00001 0.00005 -3.11987 D133 0.02988 0.00000 -0.00002 0.00000 -0.00002 0.02985 D134 0.12465 0.00000 0.00011 0.00001 0.00012 0.12476 D135 -3.04081 0.00000 0.00005 0.00000 0.00005 -3.04076 D136 0.00958 0.00000 0.00000 0.00002 0.00002 0.00961 D137 -3.09437 0.00000 -0.00002 0.00001 0.00000 -3.09437 D138 -3.14023 0.00000 0.00007 0.00003 0.00010 -3.14013 D139 0.03900 0.00000 0.00005 0.00002 0.00007 0.03907 D140 -0.20272 0.00000 -0.00018 0.00000 -0.00019 -0.20290 D141 1.87852 0.00000 -0.00020 0.00003 -0.00017 1.87835 D142 -2.28109 0.00000 -0.00019 0.00003 -0.00016 -2.28125 D143 0.20381 0.00000 0.00019 0.00000 0.00019 0.20400 D144 -1.87588 0.00000 0.00021 -0.00003 0.00018 -1.87570 D145 2.28146 0.00000 0.00019 -0.00003 0.00016 2.28162 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002334 0.001800 NO RMS Displacement 0.000455 0.001200 YES Predicted change in Energy=-1.767223D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042217 1.628726 0.555401 2 6 0 0.005831 0.751248 1.763975 3 6 0 1.094197 0.276603 2.577817 4 6 0 2.488975 0.442344 2.550456 5 6 0 3.261011 -0.179373 3.524358 6 6 0 2.667169 -0.968535 4.529828 7 6 0 1.289647 -1.155414 4.581303 8 6 0 0.515603 -0.528616 3.600930 9 7 0 -0.852698 -0.544220 3.394244 10 6 0 -1.145501 0.236373 2.291231 11 6 0 -2.536039 0.509394 1.813539 12 7 0 -2.489286 1.037565 0.414494 13 6 0 -1.216993 1.196699 -0.336428 14 1 0 -0.946066 0.219780 -0.771481 15 6 0 -1.355167 2.181249 -1.512390 16 8 0 -0.393379 2.846138 -1.880616 17 7 0 -2.578202 2.229748 -2.112071 18 6 0 -2.775810 3.053136 -3.296656 19 1 0 -2.908750 2.429227 -4.190738 20 1 0 -3.665049 3.682271 -3.173761 21 1 0 -1.893418 3.679221 -3.424463 22 6 0 -3.641497 1.311015 -1.749062 23 6 0 -3.650987 0.872725 -0.289619 24 8 0 -4.675115 0.391890 0.182120 25 1 0 -4.607447 1.793278 -1.925998 26 1 0 -3.624671 0.404413 -2.376977 27 1 0 -3.110517 -0.424325 1.773850 28 6 0 -3.286111 1.457154 2.757042 29 6 0 -2.678191 2.661407 3.177315 30 6 0 -3.395952 3.463530 4.036821 31 6 0 -4.664369 3.110826 4.496511 32 6 0 -5.274701 1.936868 4.106511 33 6 0 -4.558894 1.113632 3.217268 34 1 0 -5.021534 0.203326 2.851450 35 1 0 -6.262639 1.666591 4.463225 36 8 0 -5.126298 4.071758 5.363433 37 6 0 -4.168953 5.136163 5.304798 38 8 0 -3.016905 4.659312 4.602735 39 1 0 -4.603035 5.988733 4.763472 40 1 0 -3.883090 5.423527 6.320774 41 1 0 -1.681615 2.939066 2.852074 42 1 0 -1.535135 -0.957152 4.011536 43 1 0 0.833945 -1.766471 5.356183 44 1 0 3.296373 -1.440852 5.279207 45 1 0 4.340471 -0.056006 3.514076 46 1 0 2.956687 1.051181 1.780925 47 1 0 -0.151127 2.690569 0.813459 48 1 0 0.867171 1.560110 -0.046864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494298 0.000000 3 C 2.685114 1.439502 0.000000 4 C 3.434338 2.622971 1.404858 0.000000 5 C 4.795335 3.815914 2.408097 1.389624 0.000000 6 C 5.466499 4.205986 2.799099 2.437263 1.409396 7 C 5.072789 3.636053 2.470391 2.848783 2.440505 8 C 3.773663 2.296153 1.424749 2.437306 2.768592 9 N 3.665734 2.252351 2.265106 3.584978 4.131905 10 C 2.483745 1.366990 2.258318 3.649526 4.594648 11 C 3.009147 2.553831 3.717112 5.079203 6.083344 12 N 2.521403 2.851085 4.254454 5.449744 6.649669 13 C 1.536914 2.470915 3.831580 4.757872 6.070565 14 H 2.136045 2.759910 3.922206 4.783754 6.026031 15 C 2.510953 3.825153 5.133893 5.857298 7.228448 16 O 2.745831 4.222674 5.356586 5.806943 7.191802 17 N 3.729324 4.887426 6.268680 7.114089 8.465790 18 C 4.933540 6.216607 7.562772 8.289928 9.665327 19 H 5.602111 6.838787 8.152957 8.861537 10.217311 20 H 5.590047 6.815241 8.205465 9.007542 10.380145 21 H 4.844666 6.253004 7.518711 8.085938 9.473277 22 C 4.285593 5.094877 6.497591 7.538112 8.813332 23 C 3.782700 4.195751 5.576229 6.778672 7.964235 24 O 4.809662 4.954054 6.248009 7.545578 8.630120 25 H 5.198629 5.998672 7.422493 8.498404 9.772940 26 H 4.788712 5.518000 6.843540 7.852242 9.087308 27 H 3.887686 3.330720 4.337890 5.719139 6.612159 28 C 3.924221 3.510181 4.540146 5.867209 6.792039 29 C 3.858655 3.584719 4.503065 5.658338 6.592767 30 C 5.170525 4.908608 5.696195 6.780060 7.605821 31 C 6.252461 5.902976 6.698903 7.878976 8.636095 32 C 6.331211 5.897219 6.756942 8.057890 8.813385 33 C 5.267944 4.804175 5.750387 7.111099 7.932028 34 H 5.665440 5.172738 6.122289 7.520338 8.318643 35 H 7.346168 6.886038 7.720743 9.041472 9.746228 36 O 7.411711 7.093703 7.801117 8.892574 9.581297 37 C 7.203391 7.013824 7.665018 8.599206 9.307484 38 O 5.866357 5.698110 6.341104 7.232523 7.999250 39 H 7.584101 7.594069 8.358467 9.271272 10.070956 40 H 7.898883 7.597257 8.079229 8.923603 9.500032 41 H 3.111162 2.969509 3.856043 4.870156 5.882702 42 H 4.567323 3.216323 3.238995 4.504088 4.883165 43 H 5.944958 4.464150 3.458496 3.935746 3.430031 44 H 6.548498 5.290541 3.885452 3.412390 2.161499 45 H 5.549777 4.743797 3.394923 2.145915 1.086535 46 H 3.290728 2.966109 2.168842 1.087021 2.155558 47 H 1.098165 2.165429 3.238985 3.878378 5.218067 48 H 1.092894 2.162245 2.930509 3.259712 4.637876 6 7 8 9 10 6 C 0.000000 7 C 1.391093 0.000000 8 C 2.384454 1.397553 0.000000 9 N 3.722775 2.524343 1.383910 0.000000 10 C 4.582529 3.620973 2.249396 1.382641 0.000000 11 C 6.052757 5.006793 3.685749 2.538182 1.495435 12 N 6.895611 6.037532 4.651414 3.749584 2.443320 13 C 6.592071 5.999980 4.634802 4.132969 2.798559 14 H 6.524679 5.961700 4.670604 4.236234 3.069243 15 C 7.912568 7.433806 6.081874 5.635221 4.277153 16 O 8.063032 7.784690 6.500966 6.287261 4.978039 17 N 9.047528 8.439244 7.058228 6.402482 5.041354 18 C 10.346677 9.813362 8.440322 7.836293 6.466572 19 H 10.894216 10.364598 9.010278 8.402422 7.066370 20 H 11.003285 10.396790 9.005879 8.301280 6.934586 21 H 10.279656 9.879164 8.536124 8.087974 6.714294 22 C 9.188040 8.394819 7.020551 6.137825 4.869171 23 C 8.156985 7.228354 5.870315 4.838285 3.652833 24 O 8.640744 7.571350 6.283243 5.079854 4.114694 25 H 10.110655 9.263664 7.885668 6.918600 5.673980 26 H 9.443315 8.660326 7.331288 6.472306 5.288354 27 H 6.424425 5.270458 4.061753 2.781690 2.136701 28 C 6.668454 5.575931 4.371322 3.214502 2.507887 29 C 6.601412 5.681817 4.533873 3.695338 3.002511 30 C 7.526466 6.601966 5.606023 4.789897 4.304202 31 C 8.390098 7.325183 6.393724 5.394738 5.050562 32 C 8.467223 7.271747 6.313624 5.120277 4.820500 33 C 7.633755 6.419859 5.347400 4.063949 3.643951 34 H 7.956530 6.683530 5.635365 4.269971 3.916449 35 H 9.310735 8.063168 7.176841 5.941201 5.740051 36 O 9.318668 8.312605 7.490053 6.591556 6.324187 37 C 9.197852 8.360844 7.545724 6.849417 6.498523 38 O 7.999167 7.235875 6.355849 5.763765 5.329878 39 H 10.065488 9.262599 8.368261 7.656324 7.152354 40 H 9.325869 8.547832 7.885052 7.304920 7.116050 41 H 6.082445 5.346345 4.172933 3.621372 2.811853 42 H 4.234161 2.888484 2.134893 1.008604 2.129733 43 H 2.163394 1.086965 2.171299 2.861444 4.162152 44 H 1.086531 2.143710 3.373644 4.644547 5.609931 45 H 2.159722 3.413971 3.854934 5.217443 5.628207 46 H 3.423382 3.935759 3.430316 4.433905 4.213345 47 H 5.928173 5.573515 4.310183 4.197203 3.032437 48 H 5.529933 5.382610 4.218148 4.384904 3.357055 11 12 13 14 15 11 C 0.000000 12 N 1.496155 0.000000 13 C 2.614313 1.485913 0.000000 14 H 3.048642 2.111122 1.103197 0.000000 15 C 3.905299 2.511398 1.539908 2.136275 0.000000 16 O 4.868074 3.596010 2.404892 2.904032 1.225849 17 N 4.286236 2.795127 2.464344 2.915652 1.363005 18 C 5.713336 4.232878 3.826123 4.213357 2.441724 19 H 6.314746 4.829165 4.385986 4.519414 3.106229 20 H 6.017889 4.610039 4.496833 5.015244 3.216952 21 H 6.156089 4.697977 4.019505 4.461336 2.487902 22 C 3.815333 2.466443 2.808349 3.067867 2.457768 23 C 2.407985 1.368392 2.455907 2.824027 2.911734 24 O 2.692765 2.291013 3.588205 3.852892 4.134636 25 H 4.463545 3.245861 3.791809 4.149038 3.301350 26 H 4.330885 3.079333 3.253993 3.128359 3.009203 27 H 1.097010 2.090670 3.265950 3.402709 4.546388 28 C 1.533316 2.509685 3.730771 4.411052 4.741404 29 C 2.551716 3.210254 4.077605 4.955279 4.896354 30 C 3.795966 4.452932 5.386250 6.296318 6.050024 31 C 4.300649 5.068754 6.237435 7.066517 6.922559 32 C 3.846515 4.711505 6.062389 6.743907 6.855255 33 C 2.535252 3.484912 4.878930 5.455421 5.811483 34 H 2.710835 3.612063 5.062005 5.453012 6.033037 35 H 4.716725 5.570107 6.979686 7.600089 7.749589 36 O 5.656998 6.375905 7.485790 8.363566 8.066746 37 C 6.021818 6.598096 7.487114 8.454525 7.944997 38 O 5.023213 5.562086 6.294816 7.271865 6.804185 39 H 6.557266 6.920666 7.774179 8.791470 8.026957 40 H 6.802824 7.487556 8.324211 9.273897 8.846537 41 H 2.777032 3.195284 3.663095 4.589739 4.441780 42 H 2.825554 4.222323 4.862621 4.960788 6.355762 43 H 5.393206 6.582307 6.737398 6.682955 8.219124 44 H 7.059131 7.954988 7.672190 7.574088 8.993455 45 H 7.106186 7.579504 6.876122 6.810985 7.919025 46 H 5.519478 5.614797 4.682303 4.736822 5.542118 47 H 3.383118 2.891121 2.165631 3.041177 2.668088 48 H 4.018325 3.428076 2.135334 2.368413 2.733563 16 17 18 19 20 16 O 0.000000 17 N 2.281877 0.000000 18 C 2.779208 1.456110 0.000000 19 H 3.440577 2.114216 1.098325 0.000000 20 H 3.615961 2.101962 1.096203 1.782232 0.000000 21 H 2.308161 2.071780 1.089464 1.783413 1.789284 22 C 3.595022 1.451359 2.485849 2.783720 2.766438 23 C 4.127668 2.512711 3.816072 4.265249 4.026416 24 O 5.348969 3.610828 4.774041 5.137380 4.807159 25 H 4.343840 2.083978 2.611674 2.901560 2.452207 26 H 4.080397 2.120642 2.929523 2.811075 3.373551 27 H 5.606594 4.735805 6.157499 6.615118 6.453720 28 C 5.639597 4.980593 6.281308 7.025595 6.345800 29 C 5.553121 5.307913 6.486547 7.375315 6.507859 30 C 6.664284 6.324540 7.371084 8.306616 7.218916 31 C 7.679790 6.985825 8.018943 8.889043 7.756176 32 C 7.778160 6.784369 7.892871 8.642019 7.657662 33 C 6.807460 5.794024 7.026541 7.702748 6.945655 34 H 7.127183 5.891758 7.138901 7.681856 7.088461 35 H 8.722607 7.558224 8.619527 9.312425 8.314686 36 O 8.739503 8.109806 9.031032 9.944728 8.670100 37 C 8.433822 8.123281 8.959066 9.953935 8.617058 38 O 7.225257 7.154290 8.064634 9.072494 7.864388 39 H 8.470007 8.093393 8.770527 9.783586 8.318609 40 H 9.278136 9.111302 9.966934 10.973015 9.655346 41 H 4.905767 5.094089 6.246372 7.167078 6.387258 42 H 7.105355 6.981611 8.428010 8.979514 8.814152 43 H 8.669125 9.131666 10.541848 11.079501 11.076537 44 H 9.124451 10.129903 11.428594 11.964987 12.089684 45 H 7.741735 9.205772 10.329292 10.867002 11.081075 46 H 5.277471 6.868729 7.915250 8.483108 8.678649 47 H 2.709414 3.829070 4.890139 5.719683 5.406390 48 H 2.570116 4.072357 5.105054 5.673150 5.901023 21 22 23 24 25 21 H 0.000000 22 C 3.386908 0.000000 23 C 4.559903 1.523865 0.000000 24 O 5.617100 2.375420 1.225796 0.000000 25 H 3.628792 1.094049 2.107124 2.532317 0.000000 26 H 3.849523 1.102945 2.139410 2.766327 1.760164 27 H 6.733712 3.962860 2.496468 2.376505 4.565900 28 C 6.714773 4.522459 3.123594 3.113574 4.877477 29 C 6.725718 5.198145 4.020615 4.255538 5.524444 30 C 7.614124 6.178192 5.049297 5.092146 6.309729 31 C 8.410890 6.579724 5.379878 5.099677 6.556509 32 C 8.437087 6.111202 4.805706 4.259966 6.070999 33 C 7.602605 5.054208 3.630508 3.121946 5.188205 34 H 7.826496 4.929117 3.491820 2.698312 5.052072 35 H 9.238852 6.751987 5.480919 4.740565 6.601355 36 O 9.371910 7.772639 6.660882 6.371107 7.654834 37 C 9.137874 8.041574 7.052850 7.000440 7.978194 38 O 8.164478 7.207395 6.218957 6.364149 7.305364 39 H 8.928502 8.075810 7.253528 7.233162 7.896257 40 H 10.098070 9.060539 8.028758 7.976700 9.039505 41 H 6.323575 5.259481 4.244812 4.751611 5.718680 42 H 8.770313 6.539559 5.130810 5.132622 7.228988 43 H 10.686150 8.943433 7.678219 7.859973 9.762720 44 H 11.353543 10.251994 9.199471 9.637627 11.173404 45 H 10.047716 9.658218 8.899103 9.622022 10.633884 46 H 7.584601 7.487614 6.926786 7.825295 8.456247 47 H 4.687536 4.544487 4.095163 5.113607 5.307405 48 H 4.849706 4.825724 4.576590 5.668694 5.792836 26 27 28 29 30 26 H 0.000000 27 H 4.263863 0.000000 28 C 5.251766 2.130132 0.000000 29 C 6.069597 3.417362 1.412948 0.000000 30 C 7.109663 4.507541 2.382319 1.377437 0.000000 31 C 7.459926 4.724895 2.767667 2.426347 1.394488 32 C 6.863428 3.962352 2.450650 2.851356 2.421829 33 C 5.715886 2.558625 1.396349 2.436031 2.747021 34 H 5.415544 2.281919 2.143057 3.411687 3.830999 35 H 7.439109 4.641179 3.437243 3.935924 3.410089 36 O 8.695876 6.096166 4.125011 3.572315 2.263612 37 C 9.038549 6.671350 4.561313 3.587893 2.236738 38 O 8.196946 5.818481 3.705789 2.477534 1.376165 39 H 9.117447 7.231374 5.127890 4.158368 2.891664 40 H 10.045355 7.447735 5.365508 4.354586 3.048824 41 H 6.127227 3.810083 2.186207 1.084453 2.148869 42 H 6.858069 2.788004 3.235513 3.885417 4.796427 43 H 9.186607 5.494837 5.841416 6.057116 6.854608 44 H 10.484417 7.373540 7.621604 7.545985 8.389499 45 H 9.917659 7.660370 7.812010 7.533880 8.515435 46 H 7.811577 6.244048 6.331678 6.024498 7.159924 47 H 5.241269 4.402602 3.889339 3.460450 4.638580 48 H 5.190540 4.803643 5.012209 4.917090 6.202717 31 32 33 34 35 31 C 0.000000 32 C 1.379414 0.000000 33 C 2.374104 1.407427 0.000000 34 H 3.359665 2.155097 1.084673 0.000000 35 H 2.154389 1.084581 2.181953 2.505854 0.000000 36 O 1.374162 2.481860 3.698443 4.613654 2.808287 37 C 2.236237 3.590830 4.548691 5.574827 4.138804 38 O 2.263455 3.571496 4.107200 5.190506 4.417084 39 H 2.890913 4.159368 5.114617 6.107529 4.639542 40 H 3.047444 4.358477 5.353844 6.370460 4.819471 41 H 3.410351 3.935516 3.426997 4.317330 5.020038 42 H 5.155167 4.729559 3.749950 3.853243 5.425619 43 H 7.399899 7.252031 6.477087 6.666365 7.933775 44 H 9.203467 9.286954 8.513647 8.819575 10.084480 45 H 9.595892 9.837381 8.980804 9.389008 10.783977 46 H 8.348475 8.599334 7.651858 8.094251 9.621301 47 H 5.840449 6.137041 5.262456 5.836151 7.191655 48 H 7.324269 7.423952 6.347919 6.702084 8.437205 36 37 38 39 40 36 O 0.000000 37 C 1.432796 0.000000 38 O 2.318063 1.430907 0.000000 39 H 2.075705 1.099244 2.075814 0.000000 40 H 2.071073 1.093847 2.070255 1.806369 0.000000 41 H 4.410867 4.126735 2.794111 4.635580 4.801136 42 H 6.325663 6.762989 5.838649 7.630383 7.180427 43 H 8.343228 8.525138 7.529104 9.489744 8.653145 44 H 10.066645 9.949315 8.804947 10.856582 9.987454 45 H 10.491819 10.127961 8.806269 10.866745 10.272769 46 H 9.343066 8.937534 7.527617 9.509175 9.301085 47 H 6.882025 6.503537 5.142689 6.804409 7.192157 48 H 8.455847 8.172575 6.805136 8.524974 8.833899 41 42 43 44 45 41 H 0.000000 42 H 4.067717 0.000000 43 H 5.894122 2.841762 0.000000 44 H 7.060809 5.018409 2.485057 0.000000 45 H 6.758271 5.965088 4.314484 2.474596 0.000000 46 H 5.121066 5.402360 5.022715 4.308548 2.478816 47 H 2.561269 5.044705 6.439869 6.992625 5.917048 48 H 4.098984 5.345867 6.345089 6.578285 5.230290 46 47 48 46 H 0.000000 47 H 3.644461 0.000000 48 H 2.822393 1.747862 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.272128 1.600658 0.978813 2 6 0 1.944877 0.522518 0.192714 3 6 0 3.259001 -0.060105 0.268853 4 6 0 4.385600 0.154734 1.080175 5 6 0 5.523528 -0.615030 0.871273 6 6 0 5.561468 -1.599275 -0.136803 7 6 0 4.464095 -1.832784 -0.959230 8 6 0 3.320869 -1.057551 -0.746618 9 7 0 2.104164 -1.055996 -1.406037 10 6 0 1.283854 -0.106657 -0.825052 11 6 0 -0.136212 0.124312 -1.232961 12 7 0 -0.600308 1.444063 -0.702535 13 6 0 0.288852 2.352082 0.067421 14 1 0 0.895556 2.932770 -0.647949 15 6 0 -0.505553 3.372401 0.903594 16 8 0 -0.048749 3.799859 1.957783 17 7 0 -1.699088 3.774066 0.382132 18 6 0 -2.471899 4.812698 1.048664 19 1 0 -2.463974 5.743312 0.465386 20 1 0 -3.511125 4.487033 1.173616 21 1 0 -2.021254 4.996744 2.023333 22 6 0 -2.127166 3.366063 -0.943283 23 6 0 -1.661223 1.982117 -1.378890 24 8 0 -2.238117 1.422416 -2.304364 25 1 0 -3.220471 3.340484 -0.974468 26 1 0 -1.809031 4.090273 -1.711918 27 1 0 -0.208600 0.186139 -2.325833 28 6 0 -1.050127 -1.023515 -0.787641 29 6 0 -1.003464 -1.485488 0.546834 30 6 0 -1.837487 -2.529149 0.882261 31 6 0 -2.687664 -3.128148 -0.046715 32 6 0 -2.744835 -2.699773 -1.356681 33 6 0 -1.908243 -1.624752 -1.710649 34 1 0 -1.955147 -1.228735 -2.719354 35 1 0 -3.409318 -3.165528 -2.076299 36 8 0 -3.372246 -4.159491 0.549942 37 6 0 -3.046954 -4.083028 1.943227 38 8 0 -1.958156 -3.167171 2.095602 39 1 0 -3.918719 -3.714644 2.502384 40 1 0 -2.743770 -5.071648 2.299894 41 1 0 -0.329073 -1.050215 1.276062 42 1 0 1.818886 -1.715759 -2.113576 43 1 0 4.496357 -2.590683 -1.737717 44 1 0 6.464703 -2.187060 -0.275456 45 1 0 6.399733 -0.458890 1.494526 46 1 0 4.365765 0.909420 1.862267 47 1 0 0.733574 1.208021 1.851604 48 1 0 1.980010 2.335164 1.371012 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1658225 0.1515941 0.0966767 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2728.9521403078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/385260/Gau-25353.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 -0.000044 -0.000262 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) = -1314.94060819 A.U. after 7 cycles NFock= 7 Conv=0.44D-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 0.000001369 0.000000342 0.000001458 2 6 -0.000003914 -0.000000220 -0.000002986 3 6 -0.000002409 -0.000002702 0.000016708 4 6 0.000000090 -0.000003518 0.000000101 5 6 -0.000002341 -0.000001040 0.000003192 6 6 -0.000005136 -0.000002171 0.000001749 7 6 -0.000000562 -0.000005039 0.000001732 8 6 -0.000001725 0.000012244 -0.000005359 9 7 0.000001540 -0.000014010 -0.000000086 10 6 -0.000000612 0.000003904 -0.000004353 11 6 -0.000003400 0.000001456 -0.000004782 12 7 0.000001884 -0.000008038 -0.000001809 13 6 -0.000000260 0.000003125 0.000004342 14 1 0.000003088 0.000001493 -0.000000759 15 6 0.000005390 -0.000002617 -0.000002550 16 8 0.000001956 0.000000070 0.000003910 17 7 0.000005574 0.000002394 0.000001013 18 6 0.000004006 -0.000000724 -0.000001029 19 1 0.000005202 0.000000997 -0.000001107 20 1 0.000004493 0.000002059 -0.000001209 21 1 0.000005220 0.000002004 0.000000377 22 6 0.000000710 0.000000527 -0.000000976 23 6 0.000004907 0.000004224 0.000000104 24 8 0.000001118 0.000001030 -0.000000783 25 1 0.000001857 0.000002344 -0.000002112 26 1 0.000003656 0.000002375 -0.000002723 27 1 -0.000000729 0.000000175 -0.000002139 28 6 0.000004408 0.000004561 -0.000002006 29 6 -0.000003282 -0.000003616 -0.000001324 30 6 -0.000004209 0.000001335 0.000000954 31 6 0.000001137 0.000001924 -0.000002755 32 6 -0.000001087 -0.000001510 -0.000004995 33 6 -0.000003327 0.000001138 0.000000245 34 1 -0.000001566 0.000000731 -0.000004131 35 1 -0.000002450 0.000000614 -0.000003082 36 8 -0.000004351 0.000000475 -0.000001850 37 6 -0.000001789 -0.000003674 -0.000000990 38 8 0.000000282 0.000000478 -0.000001948 39 1 -0.000001572 -0.000000366 -0.000002293 40 1 -0.000002690 -0.000000182 -0.000000181 41 1 -0.000000271 0.000000705 0.000000391 42 1 -0.000005121 0.000002430 0.000004164 43 1 -0.000003882 -0.000001236 0.000001887 44 1 -0.000003545 -0.000002003 0.000004276 45 1 -0.000001357 -0.000002403 0.000004626 46 1 -0.000000132 -0.000000235 0.000004033 47 1 0.000001270 0.000000701 0.000002340 48 1 0.000002565 -0.000000554 0.000002714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016708 RMS 0.000003419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007720 RMS 0.000001229 Search for a local minimum. Step number 34 out of a maximum of 288 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= 3.91D-07 DEPred=-1.77D-08 R=-2.21D+01 Trust test=-2.21D+01 RLast= 3.33D-03 DXMaxT set to 9.38D-02 ITU= -1 -1 0 1 1 1 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00082 0.00104 0.00115 0.00194 0.00301 Eigenvalues --- 0.00508 0.00632 0.00803 0.01313 0.01463 Eigenvalues --- 0.01839 0.01889 0.02235 0.02353 0.02545 Eigenvalues --- 0.02631 0.02671 0.02739 0.02806 0.02811 Eigenvalues --- 0.02814 0.02816 0.02818 0.02823 0.02842 Eigenvalues --- 0.02861 0.02865 0.02867 0.02868 0.02882 Eigenvalues --- 0.03059 0.03104 0.03608 0.03743 0.04140 Eigenvalues --- 0.04718 0.05418 0.05691 0.06089 0.06205 Eigenvalues --- 0.06601 0.06797 0.07010 0.07504 0.07544 Eigenvalues --- 0.07811 0.09276 0.09891 0.09971 0.10365 Eigenvalues --- 0.11789 0.11918 0.12035 0.15629 0.15806 Eigenvalues --- 0.15894 0.15965 0.15989 0.16000 0.16000 Eigenvalues --- 0.16003 0.16018 0.16083 0.16343 0.18098 Eigenvalues --- 0.19322 0.19573 0.20695 0.21612 0.22001 Eigenvalues --- 0.22301 0.22564 0.22709 0.23204 0.23548 Eigenvalues --- 0.23688 0.23874 0.24370 0.24584 0.24612 Eigenvalues --- 0.24857 0.24920 0.25134 0.25915 0.27999 Eigenvalues --- 0.28278 0.28512 0.30093 0.30286 0.30557 Eigenvalues --- 0.31590 0.31602 0.31750 0.31846 0.31884 Eigenvalues --- 0.32069 0.32137 0.32183 0.32240 0.32465 Eigenvalues --- 0.32618 0.32846 0.33218 0.33252 0.33306 Eigenvalues --- 0.33346 0.33383 0.33440 0.33519 0.34133 Eigenvalues --- 0.35806 0.36921 0.37659 0.37957 0.39507 Eigenvalues --- 0.40899 0.43787 0.44924 0.48009 0.48941 Eigenvalues --- 0.49870 0.50649 0.51085 0.51264 0.52293 Eigenvalues --- 0.52871 0.54046 0.54952 0.55805 0.55900 Eigenvalues --- 0.56826 0.56957 0.57175 0.58966 0.61677 Eigenvalues --- 0.73586 0.98899 1.00055 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.00861763D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.25131 -0.22029 -0.11895 0.12342 -0.03549 Iteration 1 RMS(Cart)= 0.00012185 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82381 0.00000 0.00000 0.00000 0.00000 2.82381 R2 2.90435 0.00000 0.00000 0.00000 0.00000 2.90435 R3 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 R4 2.06527 0.00000 0.00000 0.00000 0.00000 2.06527 R5 2.72027 0.00000 0.00000 0.00000 0.00001 2.72027 R6 2.58324 0.00000 0.00000 0.00000 0.00000 2.58323 R7 2.65480 0.00000 0.00000 0.00000 0.00000 2.65480 R8 2.69238 -0.00001 -0.00002 -0.00001 -0.00003 2.69236 R9 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R10 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R11 2.66337 0.00000 0.00000 0.00000 0.00000 2.66337 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05326 R13 2.62879 0.00000 0.00000 0.00000 0.00000 2.62878 R14 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R15 2.64099 0.00000 0.00000 0.00000 0.00000 2.64100 R16 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R17 2.61521 0.00000 0.00001 0.00000 0.00001 2.61522 R18 2.61281 0.00001 0.00001 0.00001 0.00002 2.61283 R19 1.90599 0.00000 0.00000 0.00001 0.00001 1.90599 R20 2.82596 0.00000 0.00000 0.00000 0.00000 2.82596 R21 2.82732 -0.00001 -0.00001 0.00000 -0.00001 2.82731 R22 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 R23 2.89755 0.00000 0.00001 0.00000 0.00001 2.89756 R24 2.80797 0.00000 -0.00001 0.00000 -0.00002 2.80795 R25 2.58589 0.00000 -0.00001 -0.00001 -0.00002 2.58586 R26 2.08474 0.00000 0.00000 0.00000 0.00000 2.08474 R27 2.91000 0.00000 0.00000 0.00000 -0.00001 2.91000 R28 2.31652 0.00000 0.00000 0.00000 0.00000 2.31652 R29 2.57571 0.00000 0.00000 0.00000 0.00000 2.57570 R30 2.75165 0.00000 0.00000 0.00000 0.00000 2.75165 R31 2.74267 0.00000 0.00000 0.00000 0.00000 2.74267 R32 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R33 2.07152 0.00000 0.00000 0.00000 0.00000 2.07152 R34 2.05879 0.00000 0.00000 0.00000 0.00000 2.05879 R35 2.87969 0.00000 0.00000 0.00000 0.00000 2.87968 R36 2.06745 0.00000 0.00000 0.00000 0.00000 2.06746 R37 2.08426 0.00000 0.00000 0.00000 0.00000 2.08426 R38 2.31642 0.00000 0.00001 0.00000 0.00001 2.31643 R39 2.67008 0.00000 -0.00001 0.00000 -0.00001 2.67008 R40 2.63872 0.00000 0.00000 0.00000 0.00001 2.63873 R41 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R42 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R43 2.63520 0.00000 -0.00001 0.00000 -0.00001 2.63519 R44 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R45 2.60671 0.00000 0.00000 0.00000 0.00000 2.60672 R46 2.59679 0.00000 0.00000 0.00000 0.00000 2.59679 R47 2.65965 0.00000 -0.00001 0.00000 -0.00001 2.65964 R48 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R49 2.04974 0.00000 0.00000 0.00000 0.00000 2.04973 R50 2.70759 0.00000 0.00001 0.00000 0.00000 2.70759 R51 2.70402 0.00000 0.00000 0.00000 0.00000 2.70402 R52 2.07727 0.00000 0.00000 0.00000 0.00000 2.07727 R53 2.06707 0.00000 0.00000 0.00000 0.00001 2.06708 A1 1.90586 0.00000 -0.00002 -0.00001 -0.00003 1.90583 A2 1.96159 0.00000 0.00001 0.00000 0.00001 1.96160 A3 1.96284 0.00000 0.00000 0.00000 0.00000 1.96285 A4 1.90959 0.00000 0.00001 0.00000 0.00001 1.90961 A5 1.87403 0.00000 -0.00001 0.00001 0.00000 1.87403 A6 1.84702 0.00000 0.00000 0.00000 0.00000 1.84703 A7 2.31202 0.00000 0.00000 0.00000 0.00000 2.31202 A8 2.10139 0.00000 0.00000 0.00000 0.00000 2.10139 A9 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A10 2.34722 0.00000 -0.00001 -0.00001 -0.00002 2.34721 A11 1.86011 0.00000 0.00001 0.00000 0.00000 1.86011 A12 2.07585 0.00000 0.00001 0.00001 0.00001 2.07586 A13 2.07733 0.00000 0.00000 0.00000 -0.00001 2.07733 A14 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A15 2.10329 0.00000 0.00000 0.00000 0.00001 2.10330 A16 2.11345 0.00000 0.00000 0.00000 0.00000 2.11344 A17 2.08808 0.00000 0.00000 0.00000 0.00000 2.08809 A18 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A19 2.11631 0.00000 0.00000 0.00000 0.00000 2.11631 A20 2.08454 0.00000 0.00000 0.00000 0.00000 2.08454 A21 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A22 2.05132 0.00000 0.00000 0.00000 0.00000 2.05132 A23 2.11420 0.00000 0.00000 0.00000 0.00000 2.11420 A24 2.11766 0.00000 0.00000 0.00000 0.00000 2.11766 A25 2.13211 0.00000 0.00000 -0.00001 -0.00001 2.13210 A26 1.87617 0.00000 0.00000 0.00001 0.00001 1.87618 A27 2.27486 0.00000 0.00000 0.00000 -0.00001 2.27485 A28 1.89881 0.00000 -0.00001 -0.00001 -0.00002 1.89879 A29 2.19222 0.00000 0.00000 0.00000 0.00000 2.19222 A30 2.18474 0.00000 0.00000 0.00000 0.00000 2.18474 A31 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A32 2.20333 0.00000 -0.00001 -0.00001 -0.00002 2.20331 A33 2.15894 0.00000 0.00001 0.00001 0.00001 2.15896 A34 1.91144 0.00000 -0.00001 0.00000 -0.00001 1.91143 A35 1.92102 0.00000 0.00001 0.00000 0.00001 1.92103 A36 1.95105 0.00000 -0.00001 0.00000 0.00000 1.95105 A37 1.85772 0.00000 0.00000 -0.00001 -0.00001 1.85772 A38 1.95247 0.00000 0.00001 0.00000 0.00002 1.95249 A39 1.86732 0.00000 -0.00001 0.00001 0.00000 1.86732 A40 2.13782 0.00000 -0.00001 0.00001 0.00000 2.13782 A41 1.99556 0.00000 0.00002 -0.00001 0.00001 1.99557 A42 2.07119 0.00000 0.00004 0.00001 0.00005 2.07124 A43 1.97289 0.00000 0.00000 -0.00001 -0.00001 1.97288 A44 1.86507 0.00000 -0.00002 0.00000 -0.00002 1.86505 A45 1.90921 0.00000 0.00000 0.00001 0.00000 1.90922 A46 1.89097 0.00000 0.00000 0.00001 0.00001 1.89098 A47 1.95796 0.00000 0.00003 0.00000 0.00003 1.95799 A48 1.86195 0.00000 -0.00001 -0.00001 -0.00002 1.86192 A49 2.10107 0.00000 -0.00002 0.00000 -0.00002 2.10105 A50 2.02556 0.00000 0.00002 0.00000 0.00002 2.02558 A51 2.15623 0.00000 0.00000 0.00000 0.00000 2.15622 A52 2.09419 0.00000 0.00001 -0.00001 0.00000 2.09418 A53 2.12330 0.00000 0.00001 0.00001 0.00002 2.12332 A54 2.05105 0.00000 -0.00001 -0.00001 -0.00002 2.05104 A55 1.93633 0.00000 -0.00001 0.00000 0.00000 1.93633 A56 1.92135 0.00000 0.00000 0.00000 0.00000 1.92135 A57 1.88650 0.00000 -0.00001 0.00001 0.00000 1.88650 A58 1.89557 0.00000 0.00000 0.00000 0.00000 1.89557 A59 1.90602 0.00000 0.00001 -0.00001 0.00000 1.90603 A60 1.91809 0.00000 0.00000 0.00000 0.00000 1.91808 A61 2.01105 0.00000 0.00001 0.00000 0.00001 2.01107 A62 1.90430 0.00000 0.00000 0.00000 0.00000 1.90430 A63 1.94632 0.00000 -0.00001 0.00000 -0.00001 1.94631 A64 1.85061 0.00000 -0.00001 0.00000 -0.00001 1.85060 A65 1.88485 0.00000 0.00000 0.00000 0.00000 1.88485 A66 1.85848 0.00000 0.00000 0.00000 0.00000 1.85848 A67 2.04078 0.00000 0.00001 0.00001 0.00002 2.04080 A68 2.16339 0.00000 0.00000 -0.00001 -0.00001 2.16338 A69 2.07899 0.00000 -0.00001 0.00000 -0.00001 2.07898 A70 2.09367 0.00000 0.00001 0.00001 0.00002 2.09369 A71 2.09052 0.00000 -0.00001 0.00000 -0.00001 2.09051 A72 2.09881 0.00000 0.00000 0.00000 0.00000 2.09881 A73 2.04623 0.00000 0.00000 0.00000 0.00000 2.04623 A74 2.12280 0.00000 0.00001 0.00000 0.00001 2.12281 A75 2.11403 0.00000 -0.00001 0.00000 -0.00001 2.11401 A76 2.13221 0.00000 0.00000 0.00000 0.00000 2.13221 A77 2.23836 0.00000 0.00000 0.00000 -0.00001 2.23835 A78 1.91214 0.00000 0.00000 0.00000 0.00001 1.91214 A79 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A80 1.91438 0.00000 0.00000 0.00000 0.00001 1.91439 A81 2.24562 0.00000 -0.00001 0.00000 -0.00001 2.24562 A82 2.03914 0.00000 0.00000 0.00000 0.00000 2.03914 A83 2.12014 0.00000 -0.00001 0.00000 -0.00001 2.12013 A84 2.12388 0.00000 0.00001 0.00000 0.00001 2.12389 A85 2.12696 0.00000 0.00000 0.00000 0.00000 2.12696 A86 2.07612 0.00000 0.00000 0.00000 -0.00001 2.07611 A87 2.07951 0.00000 0.00000 0.00000 0.00000 2.07951 A88 1.84322 0.00000 0.00001 -0.00001 0.00000 1.84322 A89 1.88648 0.00000 0.00000 0.00001 0.00002 1.88649 A90 1.90973 0.00000 0.00000 -0.00001 -0.00001 1.90972 A91 1.90897 0.00000 0.00000 0.00000 0.00000 1.90898 A92 1.91217 0.00000 0.00000 -0.00001 -0.00001 1.91216 A93 1.91012 0.00000 0.00000 0.00001 0.00000 1.91013 A94 1.93568 0.00000 0.00000 0.00000 0.00000 1.93568 A95 1.84375 0.00000 0.00001 -0.00001 0.00000 1.84375 D1 2.58446 0.00000 -0.00003 -0.00003 -0.00006 2.58440 D2 -0.55506 0.00000 -0.00002 -0.00001 -0.00003 -0.55509 D3 -1.57630 0.00000 -0.00002 -0.00004 -0.00006 -1.57636 D4 1.56736 0.00000 -0.00001 -0.00001 -0.00003 1.56733 D5 0.50603 0.00000 -0.00001 -0.00003 -0.00005 0.50599 D6 -2.63349 0.00000 0.00000 -0.00001 -0.00001 -2.63351 D7 0.85122 0.00000 0.00005 0.00001 0.00005 0.85128 D8 -1.22737 0.00000 0.00006 0.00000 0.00006 -1.22731 D9 3.04644 0.00000 0.00008 0.00001 0.00009 3.04654 D10 -1.30238 0.00000 0.00004 0.00001 0.00005 -1.30232 D11 2.90221 0.00000 0.00005 0.00001 0.00006 2.90227 D12 0.89284 0.00000 0.00007 0.00002 0.00009 0.89293 D13 2.98400 0.00000 0.00004 0.00001 0.00004 2.98404 D14 0.90541 0.00000 0.00005 0.00000 0.00005 0.90545 D15 -1.10397 0.00000 0.00007 0.00001 0.00008 -1.10389 D16 -0.00624 0.00000 -0.00001 -0.00002 -0.00003 -0.00626 D17 3.13819 0.00000 0.00001 0.00003 0.00003 3.13823 D18 3.13349 0.00000 -0.00002 -0.00004 -0.00006 3.13344 D19 -0.00526 0.00000 0.00000 0.00001 0.00000 -0.00526 D20 3.13676 0.00000 -0.00001 -0.00003 -0.00004 3.13672 D21 -0.05384 0.00000 -0.00005 -0.00002 -0.00008 -0.05391 D22 -0.00324 0.00000 0.00000 -0.00001 -0.00002 -0.00325 D23 3.08935 0.00000 -0.00004 -0.00001 -0.00005 3.08930 D24 3.14041 0.00000 0.00000 0.00004 0.00004 3.14045 D25 0.00293 0.00000 0.00000 0.00005 0.00005 0.00298 D26 -0.00429 0.00000 -0.00001 -0.00001 -0.00002 -0.00431 D27 3.14142 0.00000 -0.00001 0.00000 -0.00002 3.14140 D28 -3.13990 0.00000 0.00000 -0.00003 -0.00003 -3.13992 D29 0.01172 0.00000 0.00001 0.00001 0.00001 0.01173 D30 0.00401 0.00000 0.00002 0.00000 0.00002 0.00403 D31 -3.12756 0.00000 0.00002 0.00004 0.00006 -3.12750 D32 0.00113 0.00000 0.00001 0.00000 0.00001 0.00114 D33 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 D34 3.13861 0.00000 0.00001 0.00000 0.00000 3.13862 D35 -0.00159 0.00000 0.00000 -0.00001 -0.00001 -0.00160 D36 0.00260 0.00000 0.00000 0.00000 0.00001 0.00260 D37 -3.13959 0.00000 0.00001 0.00000 0.00001 -3.13958 D38 -3.14038 0.00000 0.00001 0.00001 0.00002 -3.14037 D39 0.00062 0.00000 0.00001 0.00001 0.00002 0.00063 D40 -0.00291 0.00000 0.00000 0.00000 -0.00001 -0.00292 D41 3.13891 0.00000 -0.00001 0.00000 -0.00002 3.13889 D42 3.13928 0.00000 -0.00001 0.00000 -0.00001 3.13927 D43 -0.00209 0.00000 -0.00001 0.00000 -0.00002 -0.00211 D44 -0.00039 0.00000 -0.00001 0.00000 0.00000 -0.00039 D45 3.12866 0.00000 -0.00001 -0.00004 -0.00005 3.12861 D46 3.14098 0.00000 0.00000 0.00000 0.00000 3.14099 D47 -0.01315 0.00000 0.00000 -0.00004 -0.00005 -0.01320 D48 -0.01390 0.00000 -0.00001 -0.00001 -0.00002 -0.01392 D49 -3.03011 0.00000 0.00005 0.00006 0.00011 -3.03000 D50 3.13883 0.00000 0.00000 0.00003 0.00002 3.13885 D51 0.12262 0.00000 0.00005 0.00010 0.00016 0.12277 D52 0.01084 0.00000 0.00001 0.00002 0.00002 0.01086 D53 -3.08325 0.00000 0.00005 0.00001 0.00006 -3.08319 D54 3.02772 0.00000 -0.00005 -0.00006 -0.00011 3.02761 D55 -0.06637 0.00000 -0.00001 -0.00006 -0.00008 -0.06644 D56 0.33685 0.00000 0.00010 0.00005 0.00014 0.33700 D57 2.37345 0.00000 0.00010 0.00003 0.00013 2.37358 D58 -1.83713 0.00000 0.00009 0.00004 0.00014 -1.83699 D59 -2.86010 0.00000 0.00005 0.00005 0.00011 -2.85999 D60 -0.82350 0.00000 0.00005 0.00004 0.00009 -0.82341 D61 1.24911 0.00000 0.00005 0.00005 0.00010 1.24920 D62 0.03140 0.00000 -0.00007 -0.00004 -0.00011 0.03129 D63 2.75098 0.00000 0.00006 0.00000 0.00007 2.75105 D64 -2.04476 0.00000 -0.00008 -0.00003 -0.00011 -2.04487 D65 0.67481 0.00000 0.00006 0.00001 0.00007 0.67488 D66 2.20455 0.00000 -0.00008 -0.00004 -0.00012 2.20444 D67 -1.35905 0.00000 0.00006 0.00000 0.00006 -1.35899 D68 0.86010 0.00000 -0.00011 0.00000 -0.00011 0.85999 D69 -2.26082 0.00000 -0.00010 -0.00001 -0.00011 -2.26093 D70 -1.29081 0.00000 -0.00010 0.00000 -0.00010 -1.29091 D71 1.87145 0.00000 -0.00009 0.00000 -0.00010 1.87135 D72 2.96432 0.00000 -0.00010 0.00000 -0.00010 2.96421 D73 -0.15661 0.00000 -0.00010 0.00000 -0.00010 -0.15671 D74 -0.62457 0.00000 0.00000 0.00002 0.00002 -0.62455 D75 1.43899 0.00000 -0.00002 0.00001 0.00000 1.43898 D76 -2.79338 0.00000 -0.00001 0.00001 -0.00001 -2.79339 D77 2.95637 0.00000 -0.00013 -0.00002 -0.00016 2.95621 D78 -1.26326 0.00000 -0.00015 -0.00002 -0.00018 -1.26343 D79 0.78756 0.00000 -0.00015 -0.00003 -0.00018 0.78738 D80 -3.07716 0.00000 -0.00003 -0.00003 -0.00006 -3.07722 D81 0.05567 0.00000 -0.00003 -0.00003 -0.00007 0.05561 D82 -0.34031 0.00000 0.00009 0.00001 0.00010 -0.34021 D83 2.79253 0.00000 0.00009 0.00000 0.00009 2.79262 D84 0.41155 0.00000 0.00007 0.00002 0.00009 0.41164 D85 -2.75650 0.00000 0.00007 0.00002 0.00009 -2.75641 D86 2.61532 0.00000 0.00009 0.00002 0.00011 2.61543 D87 -0.55273 0.00000 0.00009 0.00002 0.00011 -0.55263 D88 -1.59982 0.00000 0.00010 0.00003 0.00012 -1.59970 D89 1.51532 0.00000 0.00010 0.00002 0.00012 1.51544 D90 -3.05863 0.00000 -0.00004 0.00006 0.00002 -3.05861 D91 -0.10468 0.00000 0.00003 0.00002 0.00005 -0.10463 D92 0.05558 0.00000 -0.00004 0.00005 0.00002 0.05560 D93 3.00953 0.00000 0.00003 0.00002 0.00005 3.00957 D94 1.90834 0.00000 0.00018 -0.00019 -0.00001 1.90833 D95 -2.27612 0.00000 0.00018 -0.00019 -0.00001 -2.27613 D96 -0.18096 0.00000 0.00017 -0.00019 -0.00002 -0.18097 D97 -1.05323 0.00000 0.00011 -0.00016 -0.00004 -1.05328 D98 1.04549 0.00000 0.00011 -0.00016 -0.00005 1.04544 D99 3.14065 0.00000 0.00011 -0.00016 -0.00005 3.14060 D100 0.56668 0.00000 -0.00009 -0.00005 -0.00014 0.56654 D101 2.64532 0.00000 -0.00009 -0.00005 -0.00014 2.64518 D102 -1.58981 0.00000 -0.00009 -0.00005 -0.00014 -1.58996 D103 -2.75812 0.00000 -0.00003 -0.00008 -0.00011 -2.75823 D104 -0.67948 0.00000 -0.00002 -0.00009 -0.00011 -0.67959 D105 1.36857 0.00000 -0.00003 -0.00009 -0.00011 1.36846 D106 -0.33199 0.00000 0.00002 0.00003 0.00006 -0.33194 D107 2.81791 0.00000 0.00003 0.00003 0.00006 2.81797 D108 -2.44015 0.00000 0.00002 0.00003 0.00005 -2.44010 D109 0.70976 0.00000 0.00002 0.00004 0.00006 0.70981 D110 1.85665 0.00000 0.00002 0.00003 0.00005 1.85670 D111 -1.27663 0.00000 0.00002 0.00004 0.00006 -1.27657 D112 -3.12897 0.00000 0.00000 0.00000 0.00000 -3.12897 D113 -0.00428 0.00000 -0.00003 0.00001 -0.00002 -0.00430 D114 -0.00815 0.00000 0.00000 0.00000 0.00000 -0.00815 D115 3.11655 0.00000 -0.00004 0.00001 -0.00002 3.11652 D116 3.11765 0.00000 -0.00001 0.00000 -0.00001 3.11765 D117 -0.06148 0.00000 0.00000 -0.00001 -0.00001 -0.06149 D118 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D119 3.10085 0.00000 0.00001 -0.00002 -0.00001 3.10084 D120 0.01317 0.00000 0.00000 0.00000 0.00001 0.01317 D121 3.11798 0.00000 0.00000 0.00000 0.00001 3.11799 D122 -3.11162 0.00000 0.00004 -0.00001 0.00003 -3.11159 D123 -0.00680 0.00000 0.00004 -0.00001 0.00003 -0.00677 D124 -0.00685 0.00000 0.00000 0.00000 -0.00001 -0.00686 D125 3.11280 0.00000 0.00000 0.00000 0.00000 3.11279 D126 -3.11780 0.00000 0.00000 0.00000 -0.00001 -3.11780 D127 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D128 3.04682 0.00000 0.00008 -0.00001 0.00008 3.04690 D129 -0.12781 0.00000 0.00009 -0.00001 0.00008 -0.12773 D130 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D131 -3.13821 0.00000 -0.00003 0.00001 -0.00002 -3.13822 D132 -3.11987 0.00000 0.00000 0.00000 0.00000 -3.11987 D133 0.02985 0.00000 -0.00003 0.00001 -0.00002 0.02983 D134 0.12476 0.00000 -0.00008 0.00001 -0.00007 0.12469 D135 -3.04076 0.00000 -0.00008 0.00001 -0.00007 -3.04083 D136 0.00961 0.00000 0.00000 0.00000 0.00000 0.00961 D137 -3.09437 0.00000 0.00000 0.00001 0.00001 -3.09436 D138 -3.14013 0.00000 0.00003 -0.00001 0.00002 -3.14011 D139 0.03907 0.00000 0.00002 0.00001 0.00003 0.03910 D140 -0.20290 0.00000 0.00014 -0.00001 0.00012 -0.20278 D141 1.87835 0.00000 0.00014 -0.00002 0.00012 1.87846 D142 -2.28125 0.00000 0.00014 -0.00003 0.00011 -2.28114 D143 0.20400 0.00000 -0.00014 0.00001 -0.00012 0.20387 D144 -1.87570 0.00000 -0.00014 0.00002 -0.00012 -1.87582 D145 2.28162 0.00000 -0.00014 0.00003 -0.00011 2.28151 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000474 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-2.609024D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4943 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5369 -DE/DX = 0.0 ! ! R3 R(1,47) 1.0982 -DE/DX = 0.0 ! ! R4 R(1,48) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4395 -DE/DX = 0.0 ! ! R6 R(2,10) 1.367 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4049 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4247 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3896 -DE/DX = 0.0 ! ! R10 R(4,46) 1.087 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4094 -DE/DX = 0.0 ! ! R12 R(5,45) 1.0865 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3911 -DE/DX = 0.0 ! ! R14 R(6,44) 1.0865 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3976 -DE/DX = 0.0 ! ! R16 R(7,43) 1.087 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3839 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3826 -DE/DX = 0.0 ! ! R19 R(9,42) 1.0086 -DE/DX = 0.0 ! ! R20 R(10,11) 1.4954 -DE/DX = 0.0 ! ! R21 R(11,12) 1.4962 -DE/DX = 0.0 ! ! R22 R(11,27) 1.097 -DE/DX = 0.0 ! ! R23 R(11,28) 1.5333 -DE/DX = 0.0 ! ! R24 R(12,13) 1.4859 -DE/DX = 0.0 ! ! R25 R(12,23) 1.3684 -DE/DX = 0.0 ! ! R26 R(13,14) 1.1032 -DE/DX = 0.0 ! ! R27 R(13,15) 1.5399 -DE/DX = 0.0 ! ! R28 R(15,16) 1.2258 -DE/DX = 0.0 ! ! R29 R(15,17) 1.363 -DE/DX = 0.0 ! ! R30 R(17,18) 1.4561 -DE/DX = 0.0 ! ! R31 R(17,22) 1.4514 -DE/DX = 0.0 ! ! R32 R(18,19) 1.0983 -DE/DX = 0.0 ! ! R33 R(18,20) 1.0962 -DE/DX = 0.0 ! ! R34 R(18,21) 1.0895 -DE/DX = 0.0 ! ! R35 R(22,23) 1.5239 -DE/DX = 0.0 ! ! R36 R(22,25) 1.094 -DE/DX = 0.0 ! ! R37 R(22,26) 1.1029 -DE/DX = 0.0 ! ! R38 R(23,24) 1.2258 -DE/DX = 0.0 ! ! R39 R(28,29) 1.4129 -DE/DX = 0.0 ! ! R40 R(28,33) 1.3963 -DE/DX = 0.0 ! ! R41 R(29,30) 1.3774 -DE/DX = 0.0 ! ! R42 R(29,41) 1.0845 -DE/DX = 0.0 ! ! R43 R(30,31) 1.3945 -DE/DX = 0.0 ! ! R44 R(30,38) 1.3762 -DE/DX = 0.0 ! ! R45 R(31,32) 1.3794 -DE/DX = 0.0 ! ! R46 R(31,36) 1.3742 -DE/DX = 0.0 ! ! R47 R(32,33) 1.4074 -DE/DX = 0.0 ! ! R48 R(32,35) 1.0846 -DE/DX = 0.0 ! ! R49 R(33,34) 1.0847 -DE/DX = 0.0 ! ! R50 R(36,37) 1.4328 -DE/DX = 0.0 ! ! R51 R(37,38) 1.4309 -DE/DX = 0.0 ! ! R52 R(37,39) 1.0992 -DE/DX = 0.0 ! ! R53 R(37,40) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,13) 109.1978 -DE/DX = 0.0 ! ! A2 A(2,1,47) 112.3911 -DE/DX = 0.0 ! ! A3 A(2,1,48) 112.4626 -DE/DX = 0.0 ! ! A4 A(13,1,47) 109.4117 -DE/DX = 0.0 ! ! A5 A(13,1,48) 107.3739 -DE/DX = 0.0 ! ! A6 A(47,1,48) 105.8266 -DE/DX = 0.0 ! ! A7 A(1,2,3) 132.4692 -DE/DX = 0.0 ! ! A8 A(1,2,10) 120.401 -DE/DX = 0.0 ! ! A9 A(3,2,10) 107.1298 -DE/DX = 0.0 ! ! A10 A(2,3,4) 134.486 -DE/DX = 0.0 ! ! A11 A(2,3,8) 106.5765 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.9373 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.0225 -DE/DX = 0.0 ! ! A14 A(3,4,46) 120.4675 -DE/DX = 0.0 ! ! A15 A(5,4,46) 120.5097 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.0915 -DE/DX = 0.0 ! ! A17 A(4,5,45) 119.6383 -DE/DX = 0.0 ! ! A18 A(6,5,45) 119.2701 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.2554 -DE/DX = 0.0 ! ! A20 A(5,6,44) 119.4352 -DE/DX = 0.0 ! ! A21 A(7,6,44) 119.3094 -DE/DX = 0.0 ! ! A22 A(6,7,8) 117.5321 -DE/DX = 0.0 ! ! A23 A(6,7,43) 121.1348 -DE/DX = 0.0 ! ! A24 A(8,7,43) 121.3331 -DE/DX = 0.0 ! ! A25 A(3,8,7) 122.1606 -DE/DX = 0.0 ! ! A26 A(3,8,9) 107.4965 -DE/DX = 0.0 ! ! A27 A(7,8,9) 130.3398 -DE/DX = 0.0 ! ! A28 A(8,9,10) 108.7936 -DE/DX = 0.0 ! ! A29 A(8,9,42) 125.6051 -DE/DX = 0.0 ! ! A30 A(10,9,42) 125.1767 -DE/DX = 0.0 ! ! A31 A(2,10,9) 109.9976 -DE/DX = 0.0 ! ! A32 A(2,10,11) 126.2414 -DE/DX = 0.0 ! ! A33 A(9,10,11) 123.6983 -DE/DX = 0.0 ! ! A34 A(10,11,12) 109.5175 -DE/DX = 0.0 ! ! A35 A(10,11,27) 110.0662 -DE/DX = 0.0 ! ! A36 A(10,11,28) 111.7871 -DE/DX = 0.0 ! ! A37 A(12,11,27) 106.4396 -DE/DX = 0.0 ! ! A38 A(12,11,28) 111.8685 -DE/DX = 0.0 ! ! A39 A(27,11,28) 106.9893 -DE/DX = 0.0 ! ! A40 A(11,12,13) 122.488 -DE/DX = 0.0 ! ! A41 A(11,12,23) 114.337 -DE/DX = 0.0 ! ! A42 A(13,12,23) 118.6704 -DE/DX = 0.0 ! ! A43 A(1,13,12) 113.038 -DE/DX = 0.0 ! ! A44 A(1,13,14) 106.8604 -DE/DX = 0.0 ! ! A45 A(1,13,15) 109.3898 -DE/DX = 0.0 ! ! A46 A(12,13,14) 108.3447 -DE/DX = 0.0 ! ! A47 A(12,13,15) 112.1829 -DE/DX = 0.0 ! ! A48 A(14,13,15) 106.6817 -DE/DX = 0.0 ! ! A49 A(13,15,16) 120.3825 -DE/DX = 0.0 ! ! A50 A(13,15,17) 116.0561 -DE/DX = 0.0 ! ! A51 A(16,15,17) 123.5427 -DE/DX = 0.0 ! ! A52 A(15,17,18) 119.9882 -DE/DX = 0.0 ! ! A53 A(15,17,22) 121.6559 -DE/DX = 0.0 ! ! A54 A(18,17,22) 117.5166 -DE/DX = 0.0 ! ! A55 A(17,18,19) 110.9438 -DE/DX = 0.0 ! ! A56 A(17,18,20) 110.0853 -DE/DX = 0.0 ! ! A57 A(17,18,21) 108.0882 -DE/DX = 0.0 ! ! A58 A(19,18,20) 108.6082 -DE/DX = 0.0 ! ! A59 A(19,18,21) 109.2071 -DE/DX = 0.0 ! ! A60 A(20,18,21) 109.8983 -DE/DX = 0.0 ! ! A61 A(17,22,23) 115.2249 -DE/DX = 0.0 ! ! A62 A(17,22,25) 109.1082 -DE/DX = 0.0 ! ! A63 A(17,22,26) 111.5158 -DE/DX = 0.0 ! ! A64 A(23,22,25) 106.032 -DE/DX = 0.0 ! ! A65 A(23,22,26) 107.9941 -DE/DX = 0.0 ! ! A66 A(25,22,26) 106.4831 -DE/DX = 0.0 ! ! A67 A(12,23,22) 116.9278 -DE/DX = 0.0 ! ! A68 A(12,23,24) 123.9531 -DE/DX = 0.0 ! ! A69 A(22,23,24) 119.1173 -DE/DX = 0.0 ! ! A70 A(11,28,29) 119.9585 -DE/DX = 0.0 ! ! A71 A(11,28,33) 119.7779 -DE/DX = 0.0 ! ! A72 A(29,28,33) 120.2529 -DE/DX = 0.0 ! ! A73 A(28,29,30) 117.2403 -DE/DX = 0.0 ! ! A74 A(28,29,41) 121.6277 -DE/DX = 0.0 ! ! A75 A(30,29,41) 121.1247 -DE/DX = 0.0 ! ! A76 A(29,30,31) 122.1667 -DE/DX = 0.0 ! ! A77 A(29,30,38) 128.2486 -DE/DX = 0.0 ! ! A78 A(31,30,38) 109.5573 -DE/DX = 0.0 ! ! A79 A(30,31,32) 121.6353 -DE/DX = 0.0 ! ! A80 A(30,31,36) 109.6857 -DE/DX = 0.0 ! ! A81 A(32,31,36) 128.6648 -DE/DX = 0.0 ! ! A82 A(31,32,33) 116.8339 -DE/DX = 0.0 ! ! A83 A(31,32,35) 121.475 -DE/DX = 0.0 ! ! A84 A(33,32,35) 121.6894 -DE/DX = 0.0 ! ! A85 A(28,33,32) 121.8657 -DE/DX = 0.0 ! ! A86 A(28,33,34) 118.9528 -DE/DX = 0.0 ! ! A87 A(32,33,34) 119.1471 -DE/DX = 0.0 ! ! A88 A(31,36,37) 105.6087 -DE/DX = 0.0 ! ! A89 A(36,37,38) 108.0871 -DE/DX = 0.0 ! ! A90 A(36,37,39) 109.4194 -DE/DX = 0.0 ! ! A91 A(36,37,40) 109.3762 -DE/DX = 0.0 ! ! A92 A(38,37,39) 109.5594 -DE/DX = 0.0 ! ! A93 A(38,37,40) 109.4421 -DE/DX = 0.0 ! ! A94 A(39,37,40) 110.9062 -DE/DX = 0.0 ! ! A95 A(30,38,37) 105.639 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 148.0789 -DE/DX = 0.0 ! ! D2 D(13,1,2,10) -31.8029 -DE/DX = 0.0 ! ! D3 D(47,1,2,3) -90.3153 -DE/DX = 0.0 ! ! D4 D(47,1,2,10) 89.803 -DE/DX = 0.0 ! ! D5 D(48,1,2,3) 28.9937 -DE/DX = 0.0 ! ! D6 D(48,1,2,10) -150.8881 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) 48.7715 -DE/DX = 0.0 ! ! D8 D(2,1,13,14) -70.3232 -DE/DX = 0.0 ! ! D9 D(2,1,13,15) 174.5483 -DE/DX = 0.0 ! ! D10 D(47,1,13,12) -74.6207 -DE/DX = 0.0 ! ! D11 D(47,1,13,14) 166.2846 -DE/DX = 0.0 ! ! D12 D(47,1,13,15) 51.1561 -DE/DX = 0.0 ! ! D13 D(48,1,13,12) 170.9706 -DE/DX = 0.0 ! ! D14 D(48,1,13,14) 51.876 -DE/DX = 0.0 ! ! D15 D(48,1,13,15) -63.2526 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.3574 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 179.8052 -DE/DX = 0.0 ! ! D18 D(10,2,3,4) 179.5359 -DE/DX = 0.0 ! ! D19 D(10,2,3,8) -0.3015 -DE/DX = 0.0 ! ! D20 D(1,2,10,9) 179.7233 -DE/DX = 0.0 ! ! D21 D(1,2,10,11) -3.0846 -DE/DX = 0.0 ! ! D22 D(3,2,10,9) -0.1854 -DE/DX = 0.0 ! ! D23 D(3,2,10,11) 177.0067 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 179.9323 -DE/DX = 0.0 ! ! D25 D(2,3,4,46) 0.1679 -DE/DX = 0.0 ! ! D26 D(8,3,4,5) -0.2458 -DE/DX = 0.0 ! ! D27 D(8,3,4,46) 179.9899 -DE/DX = 0.0 ! ! D28 D(2,3,8,7) -179.9028 -DE/DX = 0.0 ! ! D29 D(2,3,8,9) 0.6716 -DE/DX = 0.0 ! ! D30 D(4,3,8,7) 0.2298 -DE/DX = 0.0 ! ! D31 D(4,3,8,9) -179.1958 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) 0.065 -DE/DX = 0.0 ! ! D33 D(3,4,5,45) -179.8552 -DE/DX = 0.0 ! ! D34 D(46,4,5,6) 179.8292 -DE/DX = 0.0 ! ! D35 D(46,4,5,45) -0.091 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 0.1487 -DE/DX = 0.0 ! ! D37 D(4,5,6,44) -179.8852 -DE/DX = 0.0 ! ! D38 D(45,5,6,7) -179.9308 -DE/DX = 0.0 ! ! D39 D(45,5,6,44) 0.0353 -DE/DX = 0.0 ! ! D40 D(5,6,7,8) -0.1666 -DE/DX = 0.0 ! ! D41 D(5,6,7,43) 179.8462 -DE/DX = 0.0 ! ! D42 D(44,6,7,8) 179.8673 -DE/DX = 0.0 ! ! D43 D(44,6,7,43) -0.1199 -DE/DX = 0.0 ! ! D44 D(6,7,8,3) -0.0221 -DE/DX = 0.0 ! ! D45 D(6,7,8,9) 179.2593 -DE/DX = 0.0 ! ! D46 D(43,7,8,3) 179.9651 -DE/DX = 0.0 ! ! D47 D(43,7,8,9) -0.7536 -DE/DX = 0.0 ! ! D48 D(3,8,9,10) -0.7962 -DE/DX = 0.0 ! ! D49 D(3,8,9,42) -173.6125 -DE/DX = 0.0 ! ! D50 D(7,8,9,10) 179.8417 -DE/DX = 0.0 ! ! D51 D(7,8,9,42) 7.0254 -DE/DX = 0.0 ! ! D52 D(8,9,10,2) 0.6209 -DE/DX = 0.0 ! ! D53 D(8,9,10,11) -176.6571 -DE/DX = 0.0 ! ! D54 D(42,9,10,2) 173.4754 -DE/DX = 0.0 ! ! D55 D(42,9,10,11) -3.8026 -DE/DX = 0.0 ! ! D56 D(2,10,11,12) 19.3002 -DE/DX = 0.0 ! ! D57 D(2,10,11,27) 135.9888 -DE/DX = 0.0 ! ! D58 D(2,10,11,28) -105.2597 -DE/DX = 0.0 ! ! D59 D(9,10,11,12) -163.8716 -DE/DX = 0.0 ! ! D60 D(9,10,11,27) -47.1831 -DE/DX = 0.0 ! ! D61 D(9,10,11,28) 71.5685 -DE/DX = 0.0 ! ! D62 D(10,11,12,13) 1.7992 -DE/DX = 0.0 ! ! D63 D(10,11,12,23) 157.6195 -DE/DX = 0.0 ! ! D64 D(27,11,12,13) -117.1563 -DE/DX = 0.0 ! ! D65 D(27,11,12,23) 38.664 -DE/DX = 0.0 ! ! D66 D(28,11,12,13) 126.3117 -DE/DX = 0.0 ! ! D67 D(28,11,12,23) -77.868 -DE/DX = 0.0 ! ! D68 D(10,11,28,29) 49.28 -DE/DX = 0.0 ! ! D69 D(10,11,28,33) -129.5357 -DE/DX = 0.0 ! ! D70 D(12,11,28,29) -73.9581 -DE/DX = 0.0 ! ! D71 D(12,11,28,33) 107.2262 -DE/DX = 0.0 ! ! D72 D(27,11,28,29) 169.8429 -DE/DX = 0.0 ! ! D73 D(27,11,28,33) -8.9729 -DE/DX = 0.0 ! ! D74 D(11,12,13,1) -35.7854 -DE/DX = 0.0 ! ! D75 D(11,12,13,14) 82.4478 -DE/DX = 0.0 ! ! D76 D(11,12,13,15) -160.0489 -DE/DX = 0.0 ! ! D77 D(23,12,13,1) 169.3876 -DE/DX = 0.0 ! ! D78 D(23,12,13,14) -72.3792 -DE/DX = 0.0 ! ! D79 D(23,12,13,15) 45.1241 -DE/DX = 0.0 ! ! D80 D(11,12,23,22) -176.3084 -DE/DX = 0.0 ! ! D81 D(11,12,23,24) 3.1899 -DE/DX = 0.0 ! ! D82 D(13,12,23,22) -19.4982 -DE/DX = 0.0 ! ! D83 D(13,12,23,24) 160.0001 -DE/DX = 0.0 ! ! D84 D(1,13,15,16) 23.58 -DE/DX = 0.0 ! ! D85 D(1,13,15,17) -157.9358 -DE/DX = 0.0 ! ! D86 D(12,13,15,16) 149.8466 -DE/DX = 0.0 ! ! D87 D(12,13,15,17) -31.6692 -DE/DX = 0.0 ! ! D88 D(14,13,15,16) -91.663 -DE/DX = 0.0 ! ! D89 D(14,13,15,17) 86.8212 -DE/DX = 0.0 ! ! D90 D(13,15,17,18) -175.2467 -DE/DX = 0.0 ! ! D91 D(13,15,17,22) -5.9979 -DE/DX = 0.0 ! ! D92 D(16,15,17,18) 3.1844 -DE/DX = 0.0 ! ! D93 D(16,15,17,22) 172.4331 -DE/DX = 0.0 ! ! D94 D(15,17,18,19) 109.34 -DE/DX = 0.0 ! ! D95 D(15,17,18,20) -130.412 -DE/DX = 0.0 ! ! D96 D(15,17,18,21) -10.3681 -DE/DX = 0.0 ! ! D97 D(22,17,18,19) -60.3459 -DE/DX = 0.0 ! ! D98 D(22,17,18,20) 59.9021 -DE/DX = 0.0 ! ! D99 D(22,17,18,21) 179.946 -DE/DX = 0.0 ! ! D100 D(15,17,22,23) 32.4682 -DE/DX = 0.0 ! ! D101 D(15,17,22,25) 151.5655 -DE/DX = 0.0 ! ! D102 D(15,17,22,26) -91.0896 -DE/DX = 0.0 ! ! D103 D(18,17,22,23) -158.0286 -DE/DX = 0.0 ! ! D104 D(18,17,22,25) -38.9314 -DE/DX = 0.0 ! ! D105 D(18,17,22,26) 78.4135 -DE/DX = 0.0 ! ! D106 D(17,22,23,12) -19.0218 -DE/DX = 0.0 ! ! D107 D(17,22,23,24) 161.4546 -DE/DX = 0.0 ! ! D108 D(25,22,23,12) -139.8103 -DE/DX = 0.0 ! ! D109 D(25,22,23,24) 40.6661 -DE/DX = 0.0 ! ! D110 D(26,22,23,12) 106.3782 -DE/DX = 0.0 ! ! D111 D(26,22,23,24) -73.1454 -DE/DX = 0.0 ! ! D112 D(11,28,29,30) -179.2768 -DE/DX = 0.0 ! ! D113 D(11,28,29,41) -0.245 -DE/DX = 0.0 ! ! D114 D(33,28,29,30) -0.4667 -DE/DX = 0.0 ! ! D115 D(33,28,29,41) 178.565 -DE/DX = 0.0 ! ! D116 D(11,28,33,32) 178.6284 -DE/DX = 0.0 ! ! D117 D(11,28,33,34) -3.5224 -DE/DX = 0.0 ! ! D118 D(29,28,33,32) -0.1838 -DE/DX = 0.0 ! ! D119 D(29,28,33,34) 177.6654 -DE/DX = 0.0 ! ! D120 D(28,29,30,31) 0.7543 -DE/DX = 0.0 ! ! D121 D(28,29,30,38) 178.6473 -DE/DX = 0.0 ! ! D122 D(41,29,30,31) -178.2826 -DE/DX = 0.0 ! ! D123 D(41,29,30,38) -0.3896 -DE/DX = 0.0 ! ! D124 D(29,30,31,32) -0.3925 -DE/DX = 0.0 ! ! D125 D(29,30,31,36) 178.35 -DE/DX = 0.0 ! ! D126 D(38,30,31,32) -178.6366 -DE/DX = 0.0 ! ! D127 D(38,30,31,36) 0.1059 -DE/DX = 0.0 ! ! D128 D(29,30,38,37) 174.5697 -DE/DX = 0.0 ! ! D129 D(31,30,38,37) -7.323 -DE/DX = 0.0 ! ! D130 D(30,31,32,33) -0.2717 -DE/DX = 0.0 ! ! D131 D(30,31,32,35) -179.806 -DE/DX = 0.0 ! ! D132 D(36,31,32,33) -178.7553 -DE/DX = 0.0 ! ! D133 D(36,31,32,35) 1.7104 -DE/DX = 0.0 ! ! D134 D(30,31,36,37) 7.1483 -DE/DX = 0.0 ! ! D135 D(32,31,36,37) -174.2229 -DE/DX = 0.0 ! ! D136 D(31,32,33,28) 0.5505 -DE/DX = 0.0 ! ! D137 D(31,32,33,34) -177.2946 -DE/DX = 0.0 ! ! D138 D(35,32,33,28) -179.9163 -DE/DX = 0.0 ! ! D139 D(35,32,33,34) 2.2386 -DE/DX = 0.0 ! ! D140 D(31,36,37,38) -11.6254 -DE/DX = 0.0 ! ! D141 D(31,36,37,39) 107.6213 -DE/DX = 0.0 ! ! D142 D(31,36,37,40) -130.7062 -DE/DX = 0.0 ! ! D143 D(36,37,38,30) 11.6882 -DE/DX = 0.0 ! ! D144 D(39,37,38,30) -107.4698 -DE/DX = 0.0 ! ! D145 D(40,37,38,30) 130.7272 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042217 1.628726 0.555401 2 6 0 0.005831 0.751248 1.763975 3 6 0 1.094197 0.276603 2.577817 4 6 0 2.488975 0.442344 2.550456 5 6 0 3.261011 -0.179373 3.524358 6 6 0 2.667169 -0.968535 4.529828 7 6 0 1.289647 -1.155414 4.581303 8 6 0 0.515603 -0.528616 3.600930 9 7 0 -0.852698 -0.544220 3.394244 10 6 0 -1.145501 0.236373 2.291231 11 6 0 -2.536039 0.509394 1.813539 12 7 0 -2.489286 1.037565 0.414494 13 6 0 -1.216993 1.196699 -0.336428 14 1 0 -0.946066 0.219780 -0.771481 15 6 0 -1.355167 2.181249 -1.512390 16 8 0 -0.393379 2.846138 -1.880616 17 7 0 -2.578202 2.229748 -2.112071 18 6 0 -2.775810 3.053136 -3.296656 19 1 0 -2.908750 2.429227 -4.190738 20 1 0 -3.665049 3.682271 -3.173761 21 1 0 -1.893418 3.679221 -3.424463 22 6 0 -3.641497 1.311015 -1.749062 23 6 0 -3.650987 0.872725 -0.289619 24 8 0 -4.675115 0.391890 0.182120 25 1 0 -4.607447 1.793278 -1.925998 26 1 0 -3.624671 0.404413 -2.376977 27 1 0 -3.110517 -0.424325 1.773850 28 6 0 -3.286111 1.457154 2.757042 29 6 0 -2.678191 2.661407 3.177315 30 6 0 -3.395952 3.463530 4.036821 31 6 0 -4.664369 3.110826 4.496511 32 6 0 -5.274701 1.936868 4.106511 33 6 0 -4.558894 1.113632 3.217268 34 1 0 -5.021534 0.203326 2.851450 35 1 0 -6.262639 1.666591 4.463225 36 8 0 -5.126298 4.071758 5.363433 37 6 0 -4.168953 5.136163 5.304798 38 8 0 -3.016905 4.659312 4.602735 39 1 0 -4.603035 5.988733 4.763472 40 1 0 -3.883090 5.423527 6.320774 41 1 0 -1.681615 2.939066 2.852074 42 1 0 -1.535135 -0.957152 4.011536 43 1 0 0.833945 -1.766471 5.356183 44 1 0 3.296373 -1.440852 5.279207 45 1 0 4.340471 -0.056006 3.514076 46 1 0 2.956687 1.051181 1.780925 47 1 0 -0.151127 2.690569 0.813459 48 1 0 0.867171 1.560110 -0.046864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494298 0.000000 3 C 2.685114 1.439502 0.000000 4 C 3.434338 2.622971 1.404858 0.000000 5 C 4.795335 3.815914 2.408097 1.389624 0.000000 6 C 5.466499 4.205986 2.799099 2.437263 1.409396 7 C 5.072789 3.636053 2.470391 2.848783 2.440505 8 C 3.773663 2.296153 1.424749 2.437306 2.768592 9 N 3.665734 2.252351 2.265106 3.584978 4.131905 10 C 2.483745 1.366990 2.258318 3.649526 4.594648 11 C 3.009147 2.553831 3.717112 5.079203 6.083344 12 N 2.521403 2.851085 4.254454 5.449744 6.649669 13 C 1.536914 2.470915 3.831580 4.757872 6.070565 14 H 2.136045 2.759910 3.922206 4.783754 6.026031 15 C 2.510953 3.825153 5.133893 5.857298 7.228448 16 O 2.745831 4.222674 5.356586 5.806943 7.191802 17 N 3.729324 4.887426 6.268680 7.114089 8.465790 18 C 4.933540 6.216607 7.562772 8.289928 9.665327 19 H 5.602111 6.838787 8.152957 8.861537 10.217311 20 H 5.590047 6.815241 8.205465 9.007542 10.380145 21 H 4.844666 6.253004 7.518711 8.085938 9.473277 22 C 4.285593 5.094877 6.497591 7.538112 8.813332 23 C 3.782700 4.195751 5.576229 6.778672 7.964235 24 O 4.809662 4.954054 6.248009 7.545578 8.630120 25 H 5.198629 5.998672 7.422493 8.498404 9.772940 26 H 4.788712 5.518000 6.843540 7.852242 9.087308 27 H 3.887686 3.330720 4.337890 5.719139 6.612159 28 C 3.924221 3.510181 4.540146 5.867209 6.792039 29 C 3.858655 3.584719 4.503065 5.658338 6.592767 30 C 5.170525 4.908608 5.696195 6.780060 7.605821 31 C 6.252461 5.902976 6.698903 7.878976 8.636095 32 C 6.331211 5.897219 6.756942 8.057890 8.813385 33 C 5.267944 4.804175 5.750387 7.111099 7.932028 34 H 5.665440 5.172738 6.122289 7.520338 8.318643 35 H 7.346168 6.886038 7.720743 9.041472 9.746228 36 O 7.411711 7.093703 7.801117 8.892574 9.581297 37 C 7.203391 7.013824 7.665018 8.599206 9.307484 38 O 5.866357 5.698110 6.341104 7.232523 7.999250 39 H 7.584101 7.594069 8.358467 9.271272 10.070956 40 H 7.898883 7.597257 8.079229 8.923603 9.500032 41 H 3.111162 2.969509 3.856043 4.870156 5.882702 42 H 4.567323 3.216323 3.238995 4.504088 4.883165 43 H 5.944958 4.464150 3.458496 3.935746 3.430031 44 H 6.548498 5.290541 3.885452 3.412390 2.161499 45 H 5.549777 4.743797 3.394923 2.145915 1.086535 46 H 3.290728 2.966109 2.168842 1.087021 2.155558 47 H 1.098165 2.165429 3.238985 3.878378 5.218067 48 H 1.092894 2.162245 2.930509 3.259712 4.637876 6 7 8 9 10 6 C 0.000000 7 C 1.391093 0.000000 8 C 2.384454 1.397553 0.000000 9 N 3.722775 2.524343 1.383910 0.000000 10 C 4.582529 3.620973 2.249396 1.382641 0.000000 11 C 6.052757 5.006793 3.685749 2.538182 1.495435 12 N 6.895611 6.037532 4.651414 3.749584 2.443320 13 C 6.592071 5.999980 4.634802 4.132969 2.798559 14 H 6.524679 5.961700 4.670604 4.236234 3.069243 15 C 7.912568 7.433806 6.081874 5.635221 4.277153 16 O 8.063032 7.784690 6.500966 6.287261 4.978039 17 N 9.047528 8.439244 7.058228 6.402482 5.041354 18 C 10.346677 9.813362 8.440322 7.836293 6.466572 19 H 10.894216 10.364598 9.010278 8.402422 7.066370 20 H 11.003285 10.396790 9.005879 8.301280 6.934586 21 H 10.279656 9.879164 8.536124 8.087974 6.714294 22 C 9.188040 8.394819 7.020551 6.137825 4.869171 23 C 8.156985 7.228354 5.870315 4.838285 3.652833 24 O 8.640744 7.571350 6.283243 5.079854 4.114694 25 H 10.110655 9.263664 7.885668 6.918600 5.673980 26 H 9.443315 8.660326 7.331288 6.472306 5.288354 27 H 6.424425 5.270458 4.061753 2.781690 2.136701 28 C 6.668454 5.575931 4.371322 3.214502 2.507887 29 C 6.601412 5.681817 4.533873 3.695338 3.002511 30 C 7.526466 6.601966 5.606023 4.789897 4.304202 31 C 8.390098 7.325183 6.393724 5.394738 5.050562 32 C 8.467223 7.271747 6.313624 5.120277 4.820500 33 C 7.633755 6.419859 5.347400 4.063949 3.643951 34 H 7.956530 6.683530 5.635365 4.269971 3.916449 35 H 9.310735 8.063168 7.176841 5.941201 5.740051 36 O 9.318668 8.312605 7.490053 6.591556 6.324187 37 C 9.197852 8.360844 7.545724 6.849417 6.498523 38 O 7.999167 7.235875 6.355849 5.763765 5.329878 39 H 10.065488 9.262599 8.368261 7.656324 7.152354 40 H 9.325869 8.547832 7.885052 7.304920 7.116050 41 H 6.082445 5.346345 4.172933 3.621372 2.811853 42 H 4.234161 2.888484 2.134893 1.008604 2.129733 43 H 2.163394 1.086965 2.171299 2.861444 4.162152 44 H 1.086531 2.143710 3.373644 4.644547 5.609931 45 H 2.159722 3.413971 3.854934 5.217443 5.628207 46 H 3.423382 3.935759 3.430316 4.433905 4.213345 47 H 5.928173 5.573515 4.310183 4.197203 3.032437 48 H 5.529933 5.382610 4.218148 4.384904 3.357055 11 12 13 14 15 11 C 0.000000 12 N 1.496155 0.000000 13 C 2.614313 1.485913 0.000000 14 H 3.048642 2.111122 1.103197 0.000000 15 C 3.905299 2.511398 1.539908 2.136275 0.000000 16 O 4.868074 3.596010 2.404892 2.904032 1.225849 17 N 4.286236 2.795127 2.464344 2.915652 1.363005 18 C 5.713336 4.232878 3.826123 4.213357 2.441724 19 H 6.314746 4.829165 4.385986 4.519414 3.106229 20 H 6.017889 4.610039 4.496833 5.015244 3.216952 21 H 6.156089 4.697977 4.019505 4.461336 2.487902 22 C 3.815333 2.466443 2.808349 3.067867 2.457768 23 C 2.407985 1.368392 2.455907 2.824027 2.911734 24 O 2.692765 2.291013 3.588205 3.852892 4.134636 25 H 4.463545 3.245861 3.791809 4.149038 3.301350 26 H 4.330885 3.079333 3.253993 3.128359 3.009203 27 H 1.097010 2.090670 3.265950 3.402709 4.546388 28 C 1.533316 2.509685 3.730771 4.411052 4.741404 29 C 2.551716 3.210254 4.077605 4.955279 4.896354 30 C 3.795966 4.452932 5.386250 6.296318 6.050024 31 C 4.300649 5.068754 6.237435 7.066517 6.922559 32 C 3.846515 4.711505 6.062389 6.743907 6.855255 33 C 2.535252 3.484912 4.878930 5.455421 5.811483 34 H 2.710835 3.612063 5.062005 5.453012 6.033037 35 H 4.716725 5.570107 6.979686 7.600089 7.749589 36 O 5.656998 6.375905 7.485790 8.363566 8.066746 37 C 6.021818 6.598096 7.487114 8.454525 7.944997 38 O 5.023213 5.562086 6.294816 7.271865 6.804185 39 H 6.557266 6.920666 7.774179 8.791470 8.026957 40 H 6.802824 7.487556 8.324211 9.273897 8.846537 41 H 2.777032 3.195284 3.663095 4.589739 4.441780 42 H 2.825554 4.222323 4.862621 4.960788 6.355762 43 H 5.393206 6.582307 6.737398 6.682955 8.219124 44 H 7.059131 7.954988 7.672190 7.574088 8.993455 45 H 7.106186 7.579504 6.876122 6.810985 7.919025 46 H 5.519478 5.614797 4.682303 4.736822 5.542118 47 H 3.383118 2.891121 2.165631 3.041177 2.668088 48 H 4.018325 3.428076 2.135334 2.368413 2.733563 16 17 18 19 20 16 O 0.000000 17 N 2.281877 0.000000 18 C 2.779208 1.456110 0.000000 19 H 3.440577 2.114216 1.098325 0.000000 20 H 3.615961 2.101962 1.096203 1.782232 0.000000 21 H 2.308161 2.071780 1.089464 1.783413 1.789284 22 C 3.595022 1.451359 2.485849 2.783720 2.766438 23 C 4.127668 2.512711 3.816072 4.265249 4.026416 24 O 5.348969 3.610828 4.774041 5.137380 4.807159 25 H 4.343840 2.083978 2.611674 2.901560 2.452207 26 H 4.080397 2.120642 2.929523 2.811075 3.373551 27 H 5.606594 4.735805 6.157499 6.615118 6.453720 28 C 5.639597 4.980593 6.281308 7.025595 6.345800 29 C 5.553121 5.307913 6.486547 7.375315 6.507859 30 C 6.664284 6.324540 7.371084 8.306616 7.218916 31 C 7.679790 6.985825 8.018943 8.889043 7.756176 32 C 7.778160 6.784369 7.892871 8.642019 7.657662 33 C 6.807460 5.794024 7.026541 7.702748 6.945655 34 H 7.127183 5.891758 7.138901 7.681856 7.088461 35 H 8.722607 7.558224 8.619527 9.312425 8.314686 36 O 8.739503 8.109806 9.031032 9.944728 8.670100 37 C 8.433822 8.123281 8.959066 9.953935 8.617058 38 O 7.225257 7.154290 8.064634 9.072494 7.864388 39 H 8.470007 8.093393 8.770527 9.783586 8.318609 40 H 9.278136 9.111302 9.966934 10.973015 9.655346 41 H 4.905767 5.094089 6.246372 7.167078 6.387258 42 H 7.105355 6.981611 8.428010 8.979514 8.814152 43 H 8.669125 9.131666 10.541848 11.079501 11.076537 44 H 9.124451 10.129903 11.428594 11.964987 12.089684 45 H 7.741735 9.205772 10.329292 10.867002 11.081075 46 H 5.277471 6.868729 7.915250 8.483108 8.678649 47 H 2.709414 3.829070 4.890139 5.719683 5.406390 48 H 2.570116 4.072357 5.105054 5.673150 5.901023 21 22 23 24 25 21 H 0.000000 22 C 3.386908 0.000000 23 C 4.559903 1.523865 0.000000 24 O 5.617100 2.375420 1.225796 0.000000 25 H 3.628792 1.094049 2.107124 2.532317 0.000000 26 H 3.849523 1.102945 2.139410 2.766327 1.760164 27 H 6.733712 3.962860 2.496468 2.376505 4.565900 28 C 6.714773 4.522459 3.123594 3.113574 4.877477 29 C 6.725718 5.198145 4.020615 4.255538 5.524444 30 C 7.614124 6.178192 5.049297 5.092146 6.309729 31 C 8.410890 6.579724 5.379878 5.099677 6.556509 32 C 8.437087 6.111202 4.805706 4.259966 6.070999 33 C 7.602605 5.054208 3.630508 3.121946 5.188205 34 H 7.826496 4.929117 3.491820 2.698312 5.052072 35 H 9.238852 6.751987 5.480919 4.740565 6.601355 36 O 9.371910 7.772639 6.660882 6.371107 7.654834 37 C 9.137874 8.041574 7.052850 7.000440 7.978194 38 O 8.164478 7.207395 6.218957 6.364149 7.305364 39 H 8.928502 8.075810 7.253528 7.233162 7.896257 40 H 10.098070 9.060539 8.028758 7.976700 9.039505 41 H 6.323575 5.259481 4.244812 4.751611 5.718680 42 H 8.770313 6.539559 5.130810 5.132622 7.228988 43 H 10.686150 8.943433 7.678219 7.859973 9.762720 44 H 11.353543 10.251994 9.199471 9.637627 11.173404 45 H 10.047716 9.658218 8.899103 9.622022 10.633884 46 H 7.584601 7.487614 6.926786 7.825295 8.456247 47 H 4.687536 4.544487 4.095163 5.113607 5.307405 48 H 4.849706 4.825724 4.576590 5.668694 5.792836 26 27 28 29 30 26 H 0.000000 27 H 4.263863 0.000000 28 C 5.251766 2.130132 0.000000 29 C 6.069597 3.417362 1.412948 0.000000 30 C 7.109663 4.507541 2.382319 1.377437 0.000000 31 C 7.459926 4.724895 2.767667 2.426347 1.394488 32 C 6.863428 3.962352 2.450650 2.851356 2.421829 33 C 5.715886 2.558625 1.396349 2.436031 2.747021 34 H 5.415544 2.281919 2.143057 3.411687 3.830999 35 H 7.439109 4.641179 3.437243 3.935924 3.410089 36 O 8.695876 6.096166 4.125011 3.572315 2.263612 37 C 9.038549 6.671350 4.561313 3.587893 2.236738 38 O 8.196946 5.818481 3.705789 2.477534 1.376165 39 H 9.117447 7.231374 5.127890 4.158368 2.891664 40 H 10.045355 7.447735 5.365508 4.354586 3.048824 41 H 6.127227 3.810083 2.186207 1.084453 2.148869 42 H 6.858069 2.788004 3.235513 3.885417 4.796427 43 H 9.186607 5.494837 5.841416 6.057116 6.854608 44 H 10.484417 7.373540 7.621604 7.545985 8.389499 45 H 9.917659 7.660370 7.812010 7.533880 8.515435 46 H 7.811577 6.244048 6.331678 6.024498 7.159924 47 H 5.241269 4.402602 3.889339 3.460450 4.638580 48 H 5.190540 4.803643 5.012209 4.917090 6.202717 31 32 33 34 35 31 C 0.000000 32 C 1.379414 0.000000 33 C 2.374104 1.407427 0.000000 34 H 3.359665 2.155097 1.084673 0.000000 35 H 2.154389 1.084581 2.181953 2.505854 0.000000 36 O 1.374162 2.481860 3.698443 4.613654 2.808287 37 C 2.236237 3.590830 4.548691 5.574827 4.138804 38 O 2.263455 3.571496 4.107200 5.190506 4.417084 39 H 2.890913 4.159368 5.114617 6.107529 4.639542 40 H 3.047444 4.358477 5.353844 6.370460 4.819471 41 H 3.410351 3.935516 3.426997 4.317330 5.020038 42 H 5.155167 4.729559 3.749950 3.853243 5.425619 43 H 7.399899 7.252031 6.477087 6.666365 7.933775 44 H 9.203467 9.286954 8.513647 8.819575 10.084480 45 H 9.595892 9.837381 8.980804 9.389008 10.783977 46 H 8.348475 8.599334 7.651858 8.094251 9.621301 47 H 5.840449 6.137041 5.262456 5.836151 7.191655 48 H 7.324269 7.423952 6.347919 6.702084 8.437205 36 37 38 39 40 36 O 0.000000 37 C 1.432796 0.000000 38 O 2.318063 1.430907 0.000000 39 H 2.075705 1.099244 2.075814 0.000000 40 H 2.071073 1.093847 2.070255 1.806369 0.000000 41 H 4.410867 4.126735 2.794111 4.635580 4.801136 42 H 6.325663 6.762989 5.838649 7.630383 7.180427 43 H 8.343228 8.525138 7.529104 9.489744 8.653145 44 H 10.066645 9.949315 8.804947 10.856582 9.987454 45 H 10.491819 10.127961 8.806269 10.866745 10.272769 46 H 9.343066 8.937534 7.527617 9.509175 9.301085 47 H 6.882025 6.503537 5.142689 6.804409 7.192157 48 H 8.455847 8.172575 6.805136 8.524974 8.833899 41 42 43 44 45 41 H 0.000000 42 H 4.067717 0.000000 43 H 5.894122 2.841762 0.000000 44 H 7.060809 5.018409 2.485057 0.000000 45 H 6.758271 5.965088 4.314484 2.474596 0.000000 46 H 5.121066 5.402360 5.022715 4.308548 2.478816 47 H 2.561269 5.044705 6.439869 6.992625 5.917048 48 H 4.098984 5.345867 6.345089 6.578285 5.230290 46 47 48 46 H 0.000000 47 H 3.644461 0.000000 48 H 2.822393 1.747862 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.272128 1.600658 0.978813 2 6 0 1.944877 0.522518 0.192714 3 6 0 3.259001 -0.060105 0.268853 4 6 0 4.385600 0.154734 1.080175 5 6 0 5.523528 -0.615030 0.871273 6 6 0 5.561468 -1.599275 -0.136803 7 6 0 4.464095 -1.832784 -0.959230 8 6 0 3.320869 -1.057551 -0.746618 9 7 0 2.104164 -1.055996 -1.406037 10 6 0 1.283854 -0.106657 -0.825052 11 6 0 -0.136212 0.124312 -1.232961 12 7 0 -0.600308 1.444063 -0.702535 13 6 0 0.288852 2.352082 0.067421 14 1 0 0.895556 2.932770 -0.647949 15 6 0 -0.505553 3.372401 0.903594 16 8 0 -0.048749 3.799859 1.957783 17 7 0 -1.699088 3.774066 0.382132 18 6 0 -2.471899 4.812698 1.048664 19 1 0 -2.463974 5.743312 0.465386 20 1 0 -3.511125 4.487033 1.173616 21 1 0 -2.021254 4.996744 2.023333 22 6 0 -2.127166 3.366063 -0.943283 23 6 0 -1.661223 1.982117 -1.378890 24 8 0 -2.238117 1.422416 -2.304364 25 1 0 -3.220471 3.340484 -0.974468 26 1 0 -1.809031 4.090273 -1.711918 27 1 0 -0.208600 0.186139 -2.325833 28 6 0 -1.050127 -1.023515 -0.787641 29 6 0 -1.003464 -1.485488 0.546834 30 6 0 -1.837487 -2.529149 0.882261 31 6 0 -2.687664 -3.128148 -0.046715 32 6 0 -2.744835 -2.699773 -1.356681 33 6 0 -1.908243 -1.624752 -1.710649 34 1 0 -1.955147 -1.228735 -2.719354 35 1 0 -3.409318 -3.165528 -2.076299 36 8 0 -3.372246 -4.159491 0.549942 37 6 0 -3.046954 -4.083028 1.943227 38 8 0 -1.958156 -3.167171 2.095602 39 1 0 -3.918719 -3.714644 2.502384 40 1 0 -2.743770 -5.071648 2.299894 41 1 0 -0.329073 -1.050215 1.276062 42 1 0 1.818886 -1.715759 -2.113576 43 1 0 4.496357 -2.590683 -1.737717 44 1 0 6.464703 -2.187060 -0.275456 45 1 0 6.399733 -0.458890 1.494526 46 1 0 4.365765 0.909420 1.862267 47 1 0 0.733574 1.208021 1.851604 48 1 0 1.980010 2.335164 1.371012 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1658225 0.1515941 0.0966767 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19377 -19.19254 -19.12251 -19.11888 -14.37916 Alpha occ. eigenvalues -- -14.37796 -14.37772 -10.30714 -10.29655 -10.29399 Alpha occ. eigenvalues -- -10.24959 -10.24905 -10.24870 -10.24820 -10.24353 Alpha occ. eigenvalues -- -10.22351 -10.22264 -10.21843 -10.19984 -10.19603 Alpha occ. eigenvalues -- -10.19525 -10.19485 -10.18966 -10.18702 -10.18346 Alpha occ. eigenvalues -- -10.18230 -10.18197 -10.18026 -10.17719 -1.12623 Alpha occ. eigenvalues -- -1.04918 -1.03817 -1.03509 -0.98238 -0.95645 Alpha occ. eigenvalues -- -0.93781 -0.86263 -0.83654 -0.81104 -0.79974 Alpha occ. eigenvalues -- -0.76205 -0.75625 -0.75251 -0.73710 -0.73066 Alpha occ. eigenvalues -- -0.71438 -0.68888 -0.66431 -0.65235 -0.62438 Alpha occ. eigenvalues -- -0.61723 -0.61355 -0.58709 -0.58486 -0.56110 Alpha occ. eigenvalues -- -0.54395 -0.53263 -0.52759 -0.52200 -0.51774 Alpha occ. eigenvalues -- -0.51512 -0.50417 -0.49552 -0.48945 -0.48256 Alpha occ. eigenvalues -- -0.46697 -0.45740 -0.44684 -0.44656 -0.44032 Alpha occ. eigenvalues -- -0.43257 -0.42976 -0.42814 -0.42438 -0.42113 Alpha occ. eigenvalues -- -0.41813 -0.40928 -0.40519 -0.39801 -0.39281 Alpha occ. eigenvalues -- -0.39150 -0.38881 -0.38159 -0.37345 -0.36942 Alpha occ. eigenvalues -- -0.36745 -0.36391 -0.35667 -0.35137 -0.34183 Alpha occ. eigenvalues -- -0.33134 -0.32786 -0.31245 -0.27219 -0.27029 Alpha occ. eigenvalues -- -0.26673 -0.25174 -0.24680 -0.24051 -0.21872 Alpha occ. eigenvalues -- -0.20682 -0.19943 Alpha virt. eigenvalues -- -0.01209 -0.00320 0.00793 0.01292 0.01628 Alpha virt. eigenvalues -- 0.02834 0.06475 0.07951 0.08270 0.09948 Alpha virt. eigenvalues -- 0.10131 0.10673 0.11060 0.11185 0.11994 Alpha virt. eigenvalues -- 0.12591 0.13297 0.13960 0.14274 0.14882 Alpha virt. eigenvalues -- 0.15276 0.15600 0.15604 0.15923 0.16676 Alpha virt. eigenvalues -- 0.17279 0.17455 0.17795 0.18422 0.18569 Alpha virt. eigenvalues -- 0.19136 0.19259 0.20366 0.21356 0.21687 Alpha virt. eigenvalues -- 0.22834 0.23665 0.25116 0.25877 0.26161 Alpha virt. eigenvalues -- 0.27396 0.27685 0.29260 0.30369 0.30729 Alpha virt. eigenvalues -- 0.31356 0.32245 0.32668 0.34126 0.35218 Alpha virt. eigenvalues -- 0.35498 0.37015 0.38013 0.40014 0.40374 Alpha virt. eigenvalues -- 0.42763 0.43392 0.45613 0.47029 0.48605 Alpha virt. eigenvalues -- 0.48850 0.49438 0.49742 0.50012 0.50428 Alpha virt. eigenvalues -- 0.51164 0.51694 0.52124 0.52521 0.52949 Alpha virt. eigenvalues -- 0.53519 0.54042 0.55085 0.55703 0.56347 Alpha virt. eigenvalues -- 0.56819 0.57227 0.57689 0.58338 0.58461 Alpha virt. eigenvalues -- 0.58950 0.59828 0.60113 0.60506 0.60909 Alpha virt. eigenvalues -- 0.61143 0.61874 0.61973 0.62571 0.63372 Alpha virt. eigenvalues -- 0.63637 0.64138 0.64625 0.65288 0.65721 Alpha virt. eigenvalues -- 0.66106 0.66625 0.67427 0.68299 0.69220 Alpha virt. eigenvalues -- 0.69832 0.70827 0.71366 0.72812 0.73590 Alpha virt. eigenvalues -- 0.74904 0.75865 0.76269 0.77678 0.78746 Alpha virt. eigenvalues -- 0.79117 0.79733 0.80204 0.80535 0.81095 Alpha virt. eigenvalues -- 0.81955 0.82348 0.82812 0.83486 0.84076 Alpha virt. eigenvalues -- 0.84251 0.84883 0.85252 0.85952 0.86126 Alpha virt. eigenvalues -- 0.86711 0.87677 0.87835 0.88395 0.88657 Alpha virt. eigenvalues -- 0.88980 0.89789 0.90405 0.91300 0.92310 Alpha virt. eigenvalues -- 0.92469 0.93659 0.94161 0.94761 0.95158 Alpha virt. eigenvalues -- 0.95798 0.96425 0.97226 0.97633 0.97664 Alpha virt. eigenvalues -- 0.98869 0.99748 1.01072 1.01338 1.03143 Alpha virt. eigenvalues -- 1.04071 1.05217 1.06257 1.06645 1.07590 Alpha virt. eigenvalues -- 1.08489 1.08780 1.10165 1.11636 1.13807 Alpha virt. eigenvalues -- 1.14322 1.15426 1.15532 1.17195 1.18522 Alpha virt. eigenvalues -- 1.19179 1.20351 1.21356 1.22405 1.24325 Alpha virt. eigenvalues -- 1.24793 1.26409 1.26844 1.28041 1.28623 Alpha virt. eigenvalues -- 1.30105 1.31844 1.32934 1.33246 1.34169 Alpha virt. eigenvalues -- 1.35298 1.35941 1.37598 1.38435 1.39170 Alpha virt. eigenvalues -- 1.40039 1.40914 1.41394 1.43461 1.44127 Alpha virt. eigenvalues -- 1.44843 1.45936 1.46686 1.48180 1.49106 Alpha virt. eigenvalues -- 1.49491 1.50641 1.51565 1.52593 1.53824 Alpha virt. eigenvalues -- 1.55199 1.55446 1.58721 1.59698 1.60378 Alpha virt. eigenvalues -- 1.63298 1.64532 1.65899 1.69178 1.70496 Alpha virt. eigenvalues -- 1.72214 1.73300 1.74955 1.75631 1.76059 Alpha virt. eigenvalues -- 1.76404 1.77578 1.78701 1.80079 1.81041 Alpha virt. eigenvalues -- 1.81347 1.81532 1.82274 1.83176 1.83993 Alpha virt. eigenvalues -- 1.84982 1.85225 1.86322 1.86617 1.87949 Alpha virt. eigenvalues -- 1.88232 1.89665 1.89915 1.90561 1.91425 Alpha virt. eigenvalues -- 1.91807 1.92221 1.92649 1.92809 1.94282 Alpha virt. eigenvalues -- 1.95038 1.95618 1.96003 1.97054 1.97334 Alpha virt. eigenvalues -- 1.98546 2.00082 2.00377 2.01192 2.01664 Alpha virt. eigenvalues -- 2.03356 2.03905 2.04981 2.05940 2.06097 Alpha virt. eigenvalues -- 2.07237 2.07849 2.08147 2.09732 2.10520 Alpha virt. eigenvalues -- 2.11037 2.13369 2.14285 2.14851 2.16176 Alpha virt. eigenvalues -- 2.16851 2.17981 2.18741 2.20023 2.22033 Alpha virt. eigenvalues -- 2.22487 2.25009 2.25844 2.26143 2.26565 Alpha virt. eigenvalues -- 2.27162 2.28233 2.28939 2.30256 2.30685 Alpha virt. eigenvalues -- 2.32472 2.33459 2.34516 2.36948 2.37559 Alpha virt. eigenvalues -- 2.38912 2.40418 2.41341 2.42633 2.44365 Alpha virt. eigenvalues -- 2.46366 2.46949 2.47072 2.50092 2.51008 Alpha virt. eigenvalues -- 2.51857 2.54387 2.54711 2.55460 2.56334 Alpha virt. eigenvalues -- 2.58027 2.58998 2.59873 2.60921 2.63330 Alpha virt. eigenvalues -- 2.64197 2.65490 2.65705 2.67338 2.67526 Alpha virt. eigenvalues -- 2.68363 2.68594 2.69987 2.71432 2.72507 Alpha virt. eigenvalues -- 2.73368 2.75243 2.76286 2.77509 2.78504 Alpha virt. eigenvalues -- 2.79481 2.82499 2.85209 2.86386 2.87588 Alpha virt. eigenvalues -- 2.90918 2.91434 2.93810 2.97413 2.99247 Alpha virt. eigenvalues -- 3.00905 3.01828 3.05182 3.06220 3.10228 Alpha virt. eigenvalues -- 3.16946 3.21763 3.22980 3.24407 3.29252 Alpha virt. eigenvalues -- 3.45323 3.45720 3.95794 3.97458 4.02404 Alpha virt. eigenvalues -- 4.06616 4.09899 4.10347 4.12246 4.13495 Alpha virt. eigenvalues -- 4.14214 4.16723 4.21287 4.23471 4.26882 Alpha virt. eigenvalues -- 4.27933 4.28785 4.31092 4.35813 4.36263 Alpha virt. eigenvalues -- 4.39915 4.42018 4.46187 4.48770 4.55072 Alpha virt. eigenvalues -- 4.56482 4.60743 4.64615 4.76874 4.85072 Alpha virt. eigenvalues -- 4.93039 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272746 0.303599 -0.070654 -0.012029 0.000081 0.000003 2 C 0.303599 5.120050 0.335227 -0.113740 0.008748 -0.000082 3 C -0.070654 0.335227 4.842746 0.492969 0.003224 -0.037776 4 C -0.012029 -0.113740 0.492969 5.133260 0.505633 -0.024990 5 C 0.000081 0.008748 0.003224 0.505633 4.896345 0.523406 6 C 0.000003 -0.000082 -0.037776 -0.024990 0.523406 4.875118 7 C -0.000168 0.015989 -0.049316 -0.058141 -0.026208 0.525531 8 C 0.010664 0.010837 0.449171 -0.066393 -0.042454 0.000321 9 N 0.009000 -0.069964 -0.053808 0.012383 -0.000247 0.005472 10 C -0.093776 0.489589 0.042719 0.014511 -0.000399 -0.000003 11 C -0.019223 -0.040236 0.009159 -0.000158 0.000002 0.000003 12 N -0.038889 -0.015541 0.000054 0.000005 0.000000 0.000000 13 C 0.343921 -0.026138 0.002617 0.000007 0.000000 0.000000 14 H -0.048794 0.000780 -0.000015 -0.000023 0.000000 0.000000 15 C -0.027674 0.005448 -0.000069 -0.000003 0.000000 0.000000 16 O 0.002657 0.001548 0.000001 0.000000 0.000000 0.000000 17 N 0.003212 0.000062 0.000001 0.000000 0.000000 0.000000 18 C -0.000120 0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 21 H -0.000010 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000228 -0.000098 0.000000 0.000000 0.000000 0.000000 23 C 0.001365 0.000095 0.000010 0.000000 0.000000 0.000000 24 O -0.000071 -0.000006 0.000000 0.000000 0.000000 0.000000 25 H 0.000019 0.000001 0.000000 0.000000 0.000000 0.000000 26 H -0.000077 0.000002 0.000000 0.000000 0.000000 0.000000 27 H -0.000155 0.004019 -0.000142 0.000002 0.000000 0.000000 28 C -0.000033 -0.007611 -0.000246 0.000001 0.000000 0.000000 29 C -0.001009 0.002363 -0.000307 -0.000004 0.000000 0.000000 30 C 0.000030 0.000196 -0.000002 0.000000 0.000000 0.000000 31 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 32 C -0.000001 0.000004 0.000000 0.000000 0.000000 0.000000 33 C 0.000019 -0.000254 0.000004 0.000000 0.000000 0.000000 34 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.001895 0.002317 -0.000063 -0.000022 0.000000 0.000000 42 H -0.000114 0.005829 0.005826 -0.000087 -0.000005 -0.000080 43 H 0.000001 -0.000302 0.004390 0.000578 0.004281 -0.040745 44 H 0.000000 0.000014 0.001093 0.004338 -0.039643 0.357275 45 H -0.000001 -0.000204 0.002124 -0.038220 0.357462 -0.040906 46 H 0.002744 -0.007928 -0.038251 0.352665 -0.046429 0.004574 47 H 0.359100 -0.029987 -0.000493 0.000345 0.000008 -0.000001 48 H 0.351477 -0.029156 -0.002784 0.002592 -0.000029 0.000001 7 8 9 10 11 12 1 C -0.000168 0.010664 0.009000 -0.093776 -0.019223 -0.038889 2 C 0.015989 0.010837 -0.069964 0.489589 -0.040236 -0.015541 3 C -0.049316 0.449171 -0.053808 0.042719 0.009159 0.000054 4 C -0.058141 -0.066393 0.012383 0.014511 -0.000158 0.000005 5 C -0.026208 -0.042454 -0.000247 -0.000399 0.000002 0.000000 6 C 0.525531 0.000321 0.005472 -0.000003 0.000003 0.000000 7 C 5.069382 0.479837 -0.093533 0.002493 -0.000248 0.000001 8 C 0.479837 4.739726 0.257630 -0.117634 0.002745 -0.000009 9 N -0.093533 0.257630 7.186270 0.285325 -0.077370 0.003031 10 C 0.002493 -0.117634 0.285325 4.937018 0.292968 -0.017844 11 C -0.000248 0.002745 -0.077370 0.292968 5.165444 0.205352 12 N 0.000001 -0.000009 0.003031 -0.017844 0.205352 7.206666 13 C 0.000004 -0.000145 -0.000381 -0.007162 -0.026766 0.207344 14 H 0.000001 0.000029 -0.000184 -0.000210 0.000389 -0.051371 15 C 0.000000 0.000001 0.000001 0.000651 0.001569 -0.027267 16 O 0.000000 0.000000 0.000000 -0.000007 -0.000049 0.001716 17 N 0.000000 0.000000 0.000000 -0.000086 -0.000148 0.011133 18 C 0.000000 0.000000 0.000000 0.000001 0.000012 -0.000314 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000004 20 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000027 22 C 0.000000 0.000000 0.000001 0.000069 0.006905 -0.125895 23 C 0.000000 0.000002 -0.000061 0.006076 -0.022562 0.297606 24 O 0.000000 0.000000 0.000000 0.001690 0.004960 -0.089594 25 H 0.000000 0.000000 0.000000 0.000000 -0.000122 0.002925 26 H 0.000000 0.000000 0.000000 -0.000001 -0.000083 0.000520 27 H 0.000001 0.000009 -0.003744 -0.045964 0.363994 -0.048550 28 C 0.000004 0.000496 0.004143 -0.048092 0.342319 -0.060494 29 C 0.000008 0.000237 -0.002346 -0.009821 -0.048957 0.001200 30 C 0.000000 -0.000006 -0.000130 0.000700 0.003866 0.000048 31 C 0.000000 0.000000 0.000000 0.000007 0.000329 0.000008 32 C 0.000000 -0.000001 -0.000015 -0.000169 0.005576 -0.000069 33 C 0.000000 0.000012 0.000623 0.002783 -0.033724 -0.002109 34 H 0.000000 0.000001 0.000001 0.000361 -0.011713 -0.000081 35 H 0.000000 0.000000 0.000000 0.000001 -0.000113 0.000001 36 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 38 O 0.000000 0.000000 0.000000 0.000000 -0.000039 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000002 0.000056 -0.000272 0.004611 -0.009098 0.001579 42 H -0.003448 -0.026809 0.319535 -0.032285 -0.003166 0.000028 43 H 0.347467 -0.038507 -0.006273 0.000039 0.000003 0.000000 44 H -0.039885 0.002599 -0.000110 0.000001 0.000000 0.000000 45 H 0.004602 0.001062 0.000003 0.000005 0.000000 0.000000 46 H 0.000404 0.005277 -0.000110 -0.000115 0.000001 0.000000 47 H 0.000003 -0.000058 -0.000010 -0.005006 0.001324 -0.001931 48 H -0.000003 -0.000136 -0.000070 0.003428 0.000003 0.004055 13 14 15 16 17 18 1 C 0.343921 -0.048794 -0.027674 0.002657 0.003212 -0.000120 2 C -0.026138 0.000780 0.005448 0.001548 0.000062 0.000000 3 C 0.002617 -0.000015 -0.000069 0.000001 0.000001 0.000000 4 C 0.000007 -0.000023 -0.000003 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000004 0.000001 0.000000 0.000000 0.000000 0.000000 8 C -0.000145 0.000029 0.000001 0.000000 0.000000 0.000000 9 N -0.000381 -0.000184 0.000001 0.000000 0.000000 0.000000 10 C -0.007162 -0.000210 0.000651 -0.000007 -0.000086 0.000001 11 C -0.026766 0.000389 0.001569 -0.000049 -0.000148 0.000012 12 N 0.207344 -0.051371 -0.027267 0.001716 0.011133 -0.000314 13 C 5.206767 0.357687 0.285312 -0.084396 -0.114876 0.006647 14 H 0.357687 0.599765 -0.033521 0.001220 -0.001689 -0.000218 15 C 0.285312 -0.033521 4.366639 0.559710 0.312799 -0.028057 16 O -0.084396 0.001220 0.559710 8.101825 -0.088046 -0.009634 17 N -0.114876 -0.001689 0.312799 -0.088046 7.049699 0.281253 18 C 0.006647 -0.000218 -0.028057 -0.009634 0.281253 4.992429 19 H -0.000263 0.000049 -0.000125 0.000676 -0.044519 0.379044 20 H -0.000067 -0.000005 0.002220 0.000474 -0.043050 0.376594 21 H 0.001199 -0.000040 -0.001342 0.022196 -0.036620 0.371386 22 C 0.005925 -0.001156 -0.029062 0.002731 0.204626 -0.042611 23 C -0.026652 -0.002238 -0.007775 0.000059 -0.019935 0.002257 24 O 0.001134 0.000267 0.000184 0.000000 0.002314 -0.000056 25 H 0.000330 -0.000116 0.001625 -0.000064 -0.039582 -0.002829 26 H -0.001528 0.002059 -0.001406 0.000055 -0.041825 -0.000237 27 H 0.000092 0.000907 -0.000124 0.000001 -0.000009 0.000000 28 C 0.004526 -0.000139 0.000053 0.000000 0.000019 0.000000 29 C 0.000202 0.000019 -0.000044 0.000001 0.000005 0.000000 30 C -0.000013 0.000000 -0.000002 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 33 C -0.000099 -0.000002 -0.000001 0.000000 -0.000001 0.000000 34 H -0.000016 0.000001 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H -0.000609 0.000021 -0.000051 -0.000003 0.000001 0.000000 42 H -0.000004 0.000002 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 H -0.000035 -0.000004 0.000001 -0.000001 0.000000 0.000000 47 H -0.040617 0.006170 -0.000985 0.002850 0.000063 -0.000010 48 H -0.019657 -0.003102 -0.006570 0.008220 0.000179 0.000000 19 20 21 22 23 24 1 C -0.000005 0.000006 -0.000010 0.000228 0.001365 -0.000071 2 C 0.000000 0.000000 0.000000 -0.000098 0.000095 -0.000006 3 C 0.000000 0.000000 0.000000 0.000000 0.000010 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000002 0.000000 9 N 0.000000 0.000000 0.000000 0.000001 -0.000061 0.000000 10 C 0.000000 0.000000 0.000000 0.000069 0.006076 0.001690 11 C 0.000000 -0.000001 0.000000 0.006905 -0.022562 0.004960 12 N 0.000004 0.000000 -0.000027 -0.125895 0.297606 -0.089594 13 C -0.000263 -0.000067 0.001199 0.005925 -0.026652 0.001134 14 H 0.000049 -0.000005 -0.000040 -0.001156 -0.002238 0.000267 15 C -0.000125 0.002220 -0.001342 -0.029062 -0.007775 0.000184 16 O 0.000676 0.000474 0.022196 0.002731 0.000059 0.000000 17 N -0.044519 -0.043050 -0.036620 0.204626 -0.019935 0.002314 18 C 0.379044 0.376594 0.371386 -0.042611 0.002257 -0.000056 19 H 0.573484 -0.041768 -0.025521 -0.001933 0.000075 0.000003 20 H -0.041768 0.561684 -0.021709 -0.000855 -0.000063 -0.000007 21 H -0.025521 -0.021709 0.478565 0.003818 -0.000129 0.000001 22 C -0.001933 -0.000855 0.003818 5.216990 0.341907 -0.071188 23 C 0.000075 -0.000063 -0.000129 0.341907 4.336404 0.546564 24 O 0.000003 -0.000007 0.000001 -0.071188 0.546564 8.104214 25 H -0.002082 0.006254 0.000115 0.366316 -0.018591 0.001645 26 H 0.004699 -0.000964 -0.000212 0.347828 -0.027173 0.002177 27 H 0.000000 0.000000 0.000000 0.000466 -0.004588 0.012376 28 C 0.000000 0.000000 0.000000 -0.000520 -0.004308 -0.005504 29 C 0.000000 0.000000 0.000000 -0.000030 -0.000047 -0.000236 30 C 0.000000 0.000000 0.000000 -0.000001 -0.000011 -0.000006 31 C 0.000000 0.000000 0.000000 0.000000 -0.000004 0.000011 32 C 0.000000 0.000000 0.000000 0.000001 -0.000054 -0.000055 33 C 0.000000 0.000000 0.000000 0.000030 0.002564 0.000701 34 H 0.000000 0.000000 0.000000 0.000044 -0.000070 0.006386 35 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000008 36 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000004 0.000106 -0.000004 42 H 0.000000 0.000000 0.000000 0.000000 -0.000006 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 H 0.000000 0.000000 -0.000008 -0.000017 0.000046 -0.000001 48 H 0.000000 0.000000 -0.000007 -0.000021 -0.000028 0.000001 25 26 27 28 29 30 1 C 0.000019 -0.000077 -0.000155 -0.000033 -0.001009 0.000030 2 C 0.000001 0.000002 0.004019 -0.007611 0.002363 0.000196 3 C 0.000000 0.000000 -0.000142 -0.000246 -0.000307 -0.000002 4 C 0.000000 0.000000 0.000002 0.000001 -0.000004 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000001 0.000004 0.000008 0.000000 8 C 0.000000 0.000000 0.000009 0.000496 0.000237 -0.000006 9 N 0.000000 0.000000 -0.003744 0.004143 -0.002346 -0.000130 10 C 0.000000 -0.000001 -0.045964 -0.048092 -0.009821 0.000700 11 C -0.000122 -0.000083 0.363994 0.342319 -0.048957 0.003866 12 N 0.002925 0.000520 -0.048550 -0.060494 0.001200 0.000048 13 C 0.000330 -0.001528 0.000092 0.004526 0.000202 -0.000013 14 H -0.000116 0.002059 0.000907 -0.000139 0.000019 0.000000 15 C 0.001625 -0.001406 -0.000124 0.000053 -0.000044 -0.000002 16 O -0.000064 0.000055 0.000001 0.000000 0.000001 0.000000 17 N -0.039582 -0.041825 -0.000009 0.000019 0.000005 0.000000 18 C -0.002829 -0.000237 0.000000 0.000000 0.000000 0.000000 19 H -0.002082 0.004699 0.000000 0.000000 0.000000 0.000000 20 H 0.006254 -0.000964 0.000000 0.000000 0.000000 0.000000 21 H 0.000115 -0.000212 0.000000 0.000000 0.000000 0.000000 22 C 0.366316 0.347828 0.000466 -0.000520 -0.000030 -0.000001 23 C -0.018591 -0.027173 -0.004588 -0.004308 -0.000047 -0.000011 24 O 0.001645 0.002177 0.012376 -0.005504 -0.000236 -0.000006 25 H 0.530212 -0.038045 -0.000029 0.000037 -0.000001 0.000000 26 H -0.038045 0.576265 0.000013 -0.000004 0.000000 0.000000 27 H -0.000029 0.000013 0.599199 -0.052008 0.007684 -0.000026 28 C 0.000037 -0.000004 -0.052008 4.756212 0.478909 0.004739 29 C -0.000001 0.000000 0.007684 0.478909 5.139183 0.499245 30 C 0.000000 0.000000 -0.000026 0.004739 0.499245 4.700399 31 C 0.000000 0.000000 -0.000021 -0.037717 -0.040674 0.437972 32 C 0.000000 0.000000 0.000194 -0.020683 -0.044451 -0.031141 33 C 0.000009 -0.000001 -0.010948 0.549039 -0.062317 -0.045235 34 H -0.000002 0.000000 0.008030 -0.034036 0.006193 0.000258 35 H 0.000000 0.000000 -0.000004 0.003535 0.000241 0.005609 36 O 0.000000 0.000000 0.000000 -0.000097 0.007583 -0.043019 37 C 0.000000 0.000000 0.000000 -0.000041 0.005536 -0.055903 38 O 0.000000 0.000000 0.000000 0.002122 -0.051090 0.221325 39 H 0.000000 0.000000 0.000000 -0.000005 0.000124 0.003643 40 H 0.000000 0.000000 0.000000 0.000001 -0.000104 0.003247 41 H 0.000000 0.000000 0.000131 -0.039807 0.340478 -0.034884 42 H 0.000000 0.000000 0.001775 0.002130 0.000240 -0.000022 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 H 0.000001 0.000002 -0.000029 0.000349 0.000035 -0.000027 48 H 0.000000 0.000003 0.000035 -0.000050 0.000031 0.000000 31 32 33 34 35 36 1 C 0.000000 -0.000001 0.000019 0.000000 0.000000 0.000000 2 C 0.000001 0.000004 -0.000254 -0.000002 0.000000 0.000000 3 C 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 -0.000001 0.000012 0.000001 0.000000 0.000000 9 N 0.000000 -0.000015 0.000623 0.000001 0.000000 0.000000 10 C 0.000007 -0.000169 0.002783 0.000361 0.000001 0.000000 11 C 0.000329 0.005576 -0.033724 -0.011713 -0.000113 0.000000 12 N 0.000008 -0.000069 -0.002109 -0.000081 0.000001 0.000000 13 C 0.000000 0.000003 -0.000099 -0.000016 0.000000 0.000000 14 H 0.000000 0.000000 -0.000002 0.000001 0.000000 0.000000 15 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 N 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000001 0.000030 0.000044 0.000000 0.000000 23 C -0.000004 -0.000054 0.002564 -0.000070 0.000001 0.000000 24 O 0.000011 -0.000055 0.000701 0.006386 -0.000008 0.000000 25 H 0.000000 0.000000 0.000009 -0.000002 0.000000 0.000000 26 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 27 H -0.000021 0.000194 -0.010948 0.008030 -0.000004 0.000000 28 C -0.037717 -0.020683 0.549039 -0.034036 0.003535 -0.000097 29 C -0.040674 -0.044451 -0.062317 0.006193 0.000241 0.007583 30 C 0.437972 -0.031141 -0.045235 0.000258 0.005609 -0.043019 31 C 4.688590 0.521547 -0.009026 0.003689 -0.037893 0.225873 32 C 0.521547 5.018469 0.471983 -0.043268 0.351631 -0.054607 33 C -0.009026 0.471983 5.007531 0.355556 -0.037704 0.003054 34 H 0.003689 -0.043268 0.355556 0.563181 -0.004890 -0.000039 35 H -0.037893 0.351631 -0.037704 -0.004890 0.575701 -0.001615 36 O 0.225873 -0.054607 0.003054 -0.000039 -0.001615 8.260868 37 C -0.057364 0.005421 -0.000115 0.000003 -0.000265 0.261248 38 O -0.043246 0.007022 0.000140 0.000001 -0.000047 -0.049563 39 H 0.003957 0.000158 -0.000008 0.000000 0.000004 -0.045683 40 H 0.002976 -0.000122 0.000006 0.000000 0.000001 -0.033790 41 H 0.005535 -0.000001 0.005581 -0.000130 0.000015 -0.000042 42 H -0.000011 0.000010 0.000674 0.000019 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 38 39 40 41 42 1 C 0.000000 0.000000 0.000000 0.000000 0.001895 -0.000114 2 C 0.000000 0.000000 0.000000 0.000000 0.002317 0.005829 3 C 0.000000 0.000000 0.000000 0.000000 -0.000063 0.005826 4 C 0.000000 0.000000 0.000000 0.000000 -0.000022 -0.000087 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000005 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000080 7 C 0.000000 0.000000 0.000000 0.000000 0.000002 -0.003448 8 C 0.000000 0.000000 0.000000 0.000000 0.000056 -0.026809 9 N 0.000000 0.000000 0.000000 0.000000 -0.000272 0.319535 10 C 0.000000 0.000000 0.000000 0.000000 0.004611 -0.032285 11 C 0.000002 -0.000039 0.000000 0.000000 -0.009098 -0.003166 12 N 0.000000 0.000000 0.000000 0.000000 0.001579 0.000028 13 C 0.000000 0.000000 0.000000 0.000000 -0.000609 -0.000004 14 H 0.000000 0.000000 0.000000 0.000000 0.000021 0.000002 15 C 0.000000 0.000000 0.000000 0.000000 -0.000051 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000000 17 N 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000004 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000106 -0.000006 24 O 0.000000 0.000000 0.000000 0.000000 -0.000004 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000131 0.001775 28 C -0.000041 0.002122 -0.000005 0.000001 -0.039807 0.002130 29 C 0.005536 -0.051090 0.000124 -0.000104 0.340478 0.000240 30 C -0.055903 0.221325 0.003643 0.003247 -0.034884 -0.000022 31 C -0.057364 -0.043246 0.003957 0.002976 0.005535 -0.000011 32 C 0.005421 0.007022 0.000158 -0.000122 -0.000001 0.000010 33 C -0.000115 0.000140 -0.000008 0.000006 0.005581 0.000674 34 H 0.000003 0.000001 0.000000 0.000000 -0.000130 0.000019 35 H -0.000265 -0.000047 0.000004 0.000001 0.000015 0.000000 36 O 0.261248 -0.049563 -0.045683 -0.033790 -0.000042 0.000000 37 C 4.656320 0.263651 0.360414 0.369662 -0.000270 0.000000 38 O 0.263651 8.262339 -0.045623 -0.034175 -0.001154 0.000000 39 H 0.360414 -0.045623 0.633391 -0.065143 0.000004 0.000000 40 H 0.369662 -0.034175 -0.065143 0.592077 0.000002 0.000000 41 H -0.000270 -0.001154 0.000004 0.000002 0.566975 -0.000022 42 H 0.000000 0.000000 0.000000 0.000000 -0.000022 0.400537 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.002627 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000004 47 H 0.000000 -0.000001 0.000000 0.000000 0.001835 0.000003 48 H 0.000000 0.000000 0.000000 0.000000 0.000028 0.000003 43 44 45 46 47 48 1 C 0.000001 0.000000 -0.000001 0.002744 0.359100 0.351477 2 C -0.000302 0.000014 -0.000204 -0.007928 -0.029987 -0.029156 3 C 0.004390 0.001093 0.002124 -0.038251 -0.000493 -0.002784 4 C 0.000578 0.004338 -0.038220 0.352665 0.000345 0.002592 5 C 0.004281 -0.039643 0.357462 -0.046429 0.000008 -0.000029 6 C -0.040745 0.357275 -0.040906 0.004574 -0.000001 0.000001 7 C 0.347467 -0.039885 0.004602 0.000404 0.000003 -0.000003 8 C -0.038507 0.002599 0.001062 0.005277 -0.000058 -0.000136 9 N -0.006273 -0.000110 0.000003 -0.000110 -0.000010 -0.000070 10 C 0.000039 0.000001 0.000005 -0.000115 -0.005006 0.003428 11 C 0.000003 0.000000 0.000000 0.000001 0.001324 0.000003 12 N 0.000000 0.000000 0.000000 0.000000 -0.001931 0.004055 13 C 0.000000 0.000000 0.000000 -0.000035 -0.040617 -0.019657 14 H 0.000000 0.000000 0.000000 -0.000004 0.006170 -0.003102 15 C 0.000000 0.000000 0.000000 0.000001 -0.000985 -0.006570 16 O 0.000000 0.000000 0.000000 -0.000001 0.002850 0.008220 17 N 0.000000 0.000000 0.000000 0.000000 0.000063 0.000179 18 C 0.000000 0.000000 0.000000 0.000000 -0.000010 0.000000 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 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 -0.000008 -0.000007 22 C 0.000000 0.000000 0.000000 0.000000 -0.000017 -0.000021 23 C 0.000000 0.000000 0.000000 0.000000 0.000046 -0.000028 24 O 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000001 25 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000003 27 H 0.000000 0.000000 0.000000 0.000000 -0.000029 0.000035 28 C 0.000000 0.000000 0.000000 0.000000 0.000349 -0.000050 29 C 0.000000 0.000000 0.000000 0.000000 0.000035 0.000031 30 C 0.000000 0.000000 0.000000 0.000000 -0.000027 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 O 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 -0.000001 0.001835 0.000028 42 H 0.002627 -0.000001 0.000000 0.000004 0.000003 0.000003 43 H 0.609050 -0.005420 -0.000174 0.000018 0.000000 0.000000 44 H -0.005420 0.601595 -0.005287 -0.000182 0.000000 0.000000 45 H -0.000174 -0.005287 0.602443 -0.005077 0.000000 0.000001 46 H 0.000018 -0.000182 -0.005077 0.602586 -0.000117 0.001627 47 H 0.000000 0.000000 0.000000 -0.000117 0.570965 -0.033175 48 H 0.000000 0.000000 0.000001 0.001627 -0.033175 0.545520 Mulliken charges: 1 1 C -0.349965 2 C 0.034534 3 C 0.062593 4 C -0.205480 5 C -0.143775 6 C -0.147121 7 C -0.174775 8 C 0.331443 9 N -0.774793 10 C 0.293533 11 C -0.113150 12 N -0.463293 13 C -0.074291 14 H 0.173459 15 C 0.627862 16 O -0.523739 17 N -0.434978 18 C -0.325536 19 H 0.158182 20 H 0.161256 21 H 0.208345 22 C -0.224500 23 C 0.599157 24 O -0.517890 25 H 0.191976 26 H 0.177934 27 H 0.167413 28 C 0.162764 29 C -0.228079 30 C 0.329154 31 C 0.335459 32 C -0.187385 33 C -0.198764 34 H 0.150524 35 H 0.145797 36 O -0.530170 37 C 0.191701 38 O -0.531661 39 H 0.154766 40 H 0.165364 41 H 0.155259 42 H 0.326818 43 H 0.122967 44 H 0.123613 45 H 0.122168 46 H 0.128349 47 H 0.169372 48 H 0.177585 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003008 2 C 0.034534 3 C 0.062593 4 C -0.077131 5 C -0.021607 6 C -0.023508 7 C -0.051808 8 C 0.331443 9 N -0.447976 10 C 0.293533 11 C 0.054262 12 N -0.463293 13 C 0.099168 15 C 0.627862 16 O -0.523739 17 N -0.434978 18 C 0.202246 22 C 0.145410 23 C 0.599157 24 O -0.517890 28 C 0.162764 29 C -0.072821 30 C 0.329154 31 C 0.335459 32 C -0.041588 33 C -0.048240 36 O -0.530170 37 C 0.511831 38 O -0.531661 Electronic spatial extent (au): = 11523.0684 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2034 Y= -0.3751 Z= -1.2627 Tot= 1.7842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -161.1588 YY= -150.6150 ZZ= -165.8553 XY= -7.0700 XZ= -9.9836 YZ= -4.7464 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9491 YY= 8.5947 ZZ= -6.6456 XY= -7.0700 XZ= -9.9836 YZ= -4.7464 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.5823 YYY= 20.2326 ZZZ= 0.2480 XYY= -69.1938 XXY= -1.2114 XXZ= 44.6120 XZZ= -8.7897 YZZ= -48.6984 YYZ= -18.5686 XYZ= 21.7693 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7124.9957 YYYY= -5987.9891 ZZZZ= -1619.2972 XXXY= -104.4242 XXXZ= -22.3319 YYYX= -144.7055 YYYZ= -275.1363 ZZZX= -81.7831 ZZZY= -21.2494 XXYY= -2068.7226 XXZZ= -1436.1235 YYZZ= -1279.7871 XXYZ= 32.6250 YYXZ= -164.2162 ZZXY= 90.2921 N-N= 2.728952140308D+03 E-N=-8.517987671859D+03 KE= 1.302836861536D+03 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C22H19N3O4\BESSELMAN\23-Jun- 2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C22H19O4N3 ciali s\\0,1\C,-0.0422165902,1.6287256785,0.5554010764\C,0.0058309234,0.7512 479463,1.7639754096\C,1.0941972975,0.2766028205,2.5778169472\C,2.48897 531,0.4423444089,2.5504559388\C,3.2610106543,-0.1793728691,3.524357781 2\C,2.6671690785,-0.9685351127,4.5298284336\C,1.2896470246,-1.15541431 3,4.5813031989\C,0.5156025259,-0.5286157518,3.6009297897\N,-0.85269780 8,-0.5442200425,3.3942444256\C,-1.1455010393,0.2363726711,2.2912312841 \C,-2.5360386239,0.5093937094,1.8135391113\N,-2.4892856326,1.037565355 2,0.4144936254\C,-1.2169926894,1.1966991574,-0.3364282853\H,-0.9460657 906,0.2197800596,-0.7714808112\C,-1.3551674713,2.1812485053,-1.5123904 872\O,-0.3933786479,2.8461378494,-1.8806160071\N,-2.5782020537,2.22974 82816,-2.1120713597\C,-2.7758095749,3.0531358543,-3.2966563456\H,-2.90 87498771,2.4292268291,-4.1907381067\H,-3.6650494947,3.682271154,-3.173 7613934\H,-1.893418008,3.6792210137,-3.4244626166\C,-3.6414969472,1.31 10150941,-1.7490621461\C,-3.6509872396,0.8727247186,-0.2896188674\O,-4 .6751145186,0.3918901369,0.1821197189\H,-4.6074468071,1.7932777596,-1. 9259984805\H,-3.6246707113,0.4044129693,-2.3769772954\H,-3.1105171472, -0.4243250984,1.773850156\C,-3.2861110989,1.457153859,2.7570424254\C,- 2.6781905002,2.661406944,3.17731502\C,-3.3959519647,3.4635303533,4.036 8206115\C,-4.6643690688,3.1108261895,4.4965112497\C,-5.2747014289,1.93 68680965,4.1065114745\C,-4.5588937836,1.1136320114,3.2172682875\H,-5.0 215343867,0.2033258307,2.8514501571\H,-6.2626389433,1.6665906359,4.463 2252214\O,-5.1262978331,4.0717580981,5.3634328948\C,-4.1689533453,5.13 61631145,5.304798128\O,-3.0169052337,4.6593117455,4.6027353491\H,-4.60 30350217,5.9887334,4.7634716861\H,-3.883090499,5.4235265711,6.32077354 02\H,-1.6816151989,2.9390663812,2.8520744331\H,-1.5351354276,-0.957152 0557,4.0115357538\H,0.8339445422,-1.7664707306,5.3561825533\H,3.296372 8019,-1.4408517986,5.2792072511\H,4.3404705986,-0.0560059778,3.5140756 97\H,2.9566871643,1.0511811967,1.7809254784\H,-0.1511269133,2.69056903 42,0.8134588178\H,0.8671705307,1.5601100091,-0.0468640285\\Version=EM6 4L-G09RevD.01\State=1-A\HF=-1314.9406082\RMSD=4.411e-09\RMSF=3.419e-06 \Dipole=-0.6689606,-0.1999232,0.072689\Quadrupole=-10.053301,2.1592862 ,7.8940148,-4.9833686,4.4511188,0.4215918\PG=C01 [X(C22H19N3O4)]\\@ Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 0 days 8 hours 54 minutes 39.9 seconds. File lengths (MBytes): RWF= 140 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 23:15:28 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-13362/385260/Gau-25353.chk" ----------------- C22H19O4N3 cialis ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0422165902,1.6287256785,0.5554010764 C,0,0.0058309234,0.7512479463,1.7639754096 C,0,1.0941972975,0.2766028205,2.5778169472 C,0,2.48897531,0.4423444089,2.5504559388 C,0,3.2610106543,-0.1793728691,3.5243577812 C,0,2.6671690785,-0.9685351127,4.5298284336 C,0,1.2896470246,-1.155414313,4.5813031989 C,0,0.5156025259,-0.5286157518,3.6009297897 N,0,-0.852697808,-0.5442200425,3.3942444256 C,0,-1.1455010393,0.2363726711,2.2912312841 C,0,-2.5360386239,0.5093937094,1.8135391113 N,0,-2.4892856326,1.0375653552,0.4144936254 C,0,-1.2169926894,1.1966991574,-0.3364282853 H,0,-0.9460657906,0.2197800596,-0.7714808112 C,0,-1.3551674713,2.1812485053,-1.5123904872 O,0,-0.3933786479,2.8461378494,-1.8806160071 N,0,-2.5782020537,2.2297482816,-2.1120713597 C,0,-2.7758095749,3.0531358543,-3.2966563456 H,0,-2.9087498771,2.4292268291,-4.1907381067 H,0,-3.6650494947,3.682271154,-3.1737613934 H,0,-1.893418008,3.6792210137,-3.4244626166 C,0,-3.6414969472,1.3110150941,-1.7490621461 C,0,-3.6509872396,0.8727247186,-0.2896188674 O,0,-4.6751145186,0.3918901369,0.1821197189 H,0,-4.6074468071,1.7932777596,-1.9259984805 H,0,-3.6246707113,0.4044129693,-2.3769772954 H,0,-3.1105171472,-0.4243250984,1.773850156 C,0,-3.2861110989,1.457153859,2.7570424254 C,0,-2.6781905002,2.661406944,3.17731502 C,0,-3.3959519647,3.4635303533,4.0368206115 C,0,-4.6643690688,3.1108261895,4.4965112497 C,0,-5.2747014289,1.9368680965,4.1065114745 C,0,-4.5588937836,1.1136320114,3.2172682875 H,0,-5.0215343867,0.2033258307,2.8514501571 H,0,-6.2626389433,1.6665906359,4.4632252214 O,0,-5.1262978331,4.0717580981,5.3634328948 C,0,-4.1689533453,5.1361631145,5.304798128 O,0,-3.0169052337,4.6593117455,4.6027353491 H,0,-4.6030350217,5.9887334,4.7634716861 H,0,-3.883090499,5.4235265711,6.3207735402 H,0,-1.6816151989,2.9390663812,2.8520744331 H,0,-1.5351354276,-0.9571520557,4.0115357538 H,0,0.8339445422,-1.7664707306,5.3561825533 H,0,3.2963728019,-1.4408517986,5.2792072511 H,0,4.3404705986,-0.0560059778,3.514075697 H,0,2.9566871643,1.0511811967,1.7809254784 H,0,-0.1511269133,2.6905690342,0.8134588178 H,0,0.8671705307,1.5601100091,-0.0468640285 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4943 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.5369 calculate D2E/DX2 analytically ! ! R3 R(1,47) 1.0982 calculate D2E/DX2 analytically ! ! R4 R(1,48) 1.0929 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4395 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.367 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4049 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4247 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3896 calculate D2E/DX2 analytically ! ! R10 R(4,46) 1.087 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4094 calculate D2E/DX2 analytically ! ! R12 R(5,45) 1.0865 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3911 calculate D2E/DX2 analytically ! ! R14 R(6,44) 1.0865 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3976 calculate D2E/DX2 analytically ! ! R16 R(7,43) 1.087 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.3839 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.3826 calculate D2E/DX2 analytically ! ! R19 R(9,42) 1.0086 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.4954 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.4962 calculate D2E/DX2 analytically ! ! R22 R(11,27) 1.097 calculate D2E/DX2 analytically ! ! R23 R(11,28) 1.5333 calculate D2E/DX2 analytically ! ! R24 R(12,13) 1.4859 calculate D2E/DX2 analytically ! ! R25 R(12,23) 1.3684 calculate D2E/DX2 analytically ! ! R26 R(13,14) 1.1032 calculate D2E/DX2 analytically ! ! R27 R(13,15) 1.5399 calculate D2E/DX2 analytically ! ! R28 R(15,16) 1.2258 calculate D2E/DX2 analytically ! ! R29 R(15,17) 1.363 calculate D2E/DX2 analytically ! ! R30 R(17,18) 1.4561 calculate D2E/DX2 analytically ! ! R31 R(17,22) 1.4514 calculate D2E/DX2 analytically ! ! R32 R(18,19) 1.0983 calculate D2E/DX2 analytically ! ! R33 R(18,20) 1.0962 calculate D2E/DX2 analytically ! ! R34 R(18,21) 1.0895 calculate D2E/DX2 analytically ! ! R35 R(22,23) 1.5239 calculate D2E/DX2 analytically ! ! R36 R(22,25) 1.094 calculate D2E/DX2 analytically ! ! R37 R(22,26) 1.1029 calculate D2E/DX2 analytically ! ! R38 R(23,24) 1.2258 calculate D2E/DX2 analytically ! ! R39 R(28,29) 1.4129 calculate D2E/DX2 analytically ! ! R40 R(28,33) 1.3963 calculate D2E/DX2 analytically ! ! R41 R(29,30) 1.3774 calculate D2E/DX2 analytically ! ! R42 R(29,41) 1.0845 calculate D2E/DX2 analytically ! ! R43 R(30,31) 1.3945 calculate D2E/DX2 analytically ! ! R44 R(30,38) 1.3762 calculate D2E/DX2 analytically ! ! R45 R(31,32) 1.3794 calculate D2E/DX2 analytically ! ! R46 R(31,36) 1.3742 calculate D2E/DX2 analytically ! ! R47 R(32,33) 1.4074 calculate D2E/DX2 analytically ! ! R48 R(32,35) 1.0846 calculate D2E/DX2 analytically ! ! R49 R(33,34) 1.0847 calculate D2E/DX2 analytically ! ! R50 R(36,37) 1.4328 calculate D2E/DX2 analytically ! ! R51 R(37,38) 1.4309 calculate D2E/DX2 analytically ! ! R52 R(37,39) 1.0992 calculate D2E/DX2 analytically ! ! R53 R(37,40) 1.0938 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 109.1978 calculate D2E/DX2 analytically ! ! A2 A(2,1,47) 112.3911 calculate D2E/DX2 analytically ! ! A3 A(2,1,48) 112.4626 calculate D2E/DX2 analytically ! ! A4 A(13,1,47) 109.4117 calculate D2E/DX2 analytically ! ! A5 A(13,1,48) 107.3739 calculate D2E/DX2 analytically ! ! A6 A(47,1,48) 105.8266 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 132.4692 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 120.401 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 107.1298 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 134.486 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 106.5765 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 118.9373 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.0225 calculate D2E/DX2 analytically ! ! A14 A(3,4,46) 120.4675 calculate D2E/DX2 analytically ! ! A15 A(5,4,46) 120.5097 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.0915 calculate D2E/DX2 analytically ! ! A17 A(4,5,45) 119.6383 calculate D2E/DX2 analytically ! ! A18 A(6,5,45) 119.2701 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 121.2554 calculate D2E/DX2 analytically ! ! A20 A(5,6,44) 119.4352 calculate D2E/DX2 analytically ! ! A21 A(7,6,44) 119.3094 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 117.5321 calculate D2E/DX2 analytically ! ! A23 A(6,7,43) 121.1348 calculate D2E/DX2 analytically ! ! A24 A(8,7,43) 121.3331 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 122.1606 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 107.4965 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 130.3398 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 108.7936 calculate D2E/DX2 analytically ! ! A29 A(8,9,42) 125.6051 calculate D2E/DX2 analytically ! ! A30 A(10,9,42) 125.1767 calculate D2E/DX2 analytically ! ! A31 A(2,10,9) 109.9976 calculate D2E/DX2 analytically ! ! A32 A(2,10,11) 126.2414 calculate D2E/DX2 analytically ! ! A33 A(9,10,11) 123.6983 calculate D2E/DX2 analytically ! ! A34 A(10,11,12) 109.5175 calculate D2E/DX2 analytically ! ! A35 A(10,11,27) 110.0662 calculate D2E/DX2 analytically ! ! A36 A(10,11,28) 111.7871 calculate D2E/DX2 analytically ! ! A37 A(12,11,27) 106.4396 calculate D2E/DX2 analytically ! ! A38 A(12,11,28) 111.8685 calculate D2E/DX2 analytically ! ! A39 A(27,11,28) 106.9893 calculate D2E/DX2 analytically ! ! A40 A(11,12,13) 122.488 calculate D2E/DX2 analytically ! ! A41 A(11,12,23) 114.337 calculate D2E/DX2 analytically ! ! A42 A(13,12,23) 118.6704 calculate D2E/DX2 analytically ! ! A43 A(1,13,12) 113.038 calculate D2E/DX2 analytically ! ! A44 A(1,13,14) 106.8604 calculate D2E/DX2 analytically ! ! A45 A(1,13,15) 109.3898 calculate D2E/DX2 analytically ! ! A46 A(12,13,14) 108.3447 calculate D2E/DX2 analytically ! ! A47 A(12,13,15) 112.1829 calculate D2E/DX2 analytically ! ! A48 A(14,13,15) 106.6817 calculate D2E/DX2 analytically ! ! A49 A(13,15,16) 120.3825 calculate D2E/DX2 analytically ! ! A50 A(13,15,17) 116.0561 calculate D2E/DX2 analytically ! ! A51 A(16,15,17) 123.5427 calculate D2E/DX2 analytically ! ! A52 A(15,17,18) 119.9882 calculate D2E/DX2 analytically ! ! A53 A(15,17,22) 121.6559 calculate D2E/DX2 analytically ! ! A54 A(18,17,22) 117.5166 calculate D2E/DX2 analytically ! ! A55 A(17,18,19) 110.9438 calculate D2E/DX2 analytically ! ! A56 A(17,18,20) 110.0853 calculate D2E/DX2 analytically ! ! A57 A(17,18,21) 108.0882 calculate D2E/DX2 analytically ! ! A58 A(19,18,20) 108.6082 calculate D2E/DX2 analytically ! ! A59 A(19,18,21) 109.2071 calculate D2E/DX2 analytically ! ! A60 A(20,18,21) 109.8983 calculate D2E/DX2 analytically ! ! A61 A(17,22,23) 115.2249 calculate D2E/DX2 analytically ! ! A62 A(17,22,25) 109.1082 calculate D2E/DX2 analytically ! ! A63 A(17,22,26) 111.5158 calculate D2E/DX2 analytically ! ! A64 A(23,22,25) 106.032 calculate D2E/DX2 analytically ! ! A65 A(23,22,26) 107.9941 calculate D2E/DX2 analytically ! ! A66 A(25,22,26) 106.4831 calculate D2E/DX2 analytically ! ! A67 A(12,23,22) 116.9278 calculate D2E/DX2 analytically ! ! A68 A(12,23,24) 123.9531 calculate D2E/DX2 analytically ! ! A69 A(22,23,24) 119.1173 calculate D2E/DX2 analytically ! ! A70 A(11,28,29) 119.9585 calculate D2E/DX2 analytically ! ! A71 A(11,28,33) 119.7779 calculate D2E/DX2 analytically ! ! A72 A(29,28,33) 120.2529 calculate D2E/DX2 analytically ! ! A73 A(28,29,30) 117.2403 calculate D2E/DX2 analytically ! ! A74 A(28,29,41) 121.6277 calculate D2E/DX2 analytically ! ! A75 A(30,29,41) 121.1247 calculate D2E/DX2 analytically ! ! A76 A(29,30,31) 122.1667 calculate D2E/DX2 analytically ! ! A77 A(29,30,38) 128.2486 calculate D2E/DX2 analytically ! ! A78 A(31,30,38) 109.5573 calculate D2E/DX2 analytically ! ! A79 A(30,31,32) 121.6353 calculate D2E/DX2 analytically ! ! A80 A(30,31,36) 109.6857 calculate D2E/DX2 analytically ! ! A81 A(32,31,36) 128.6648 calculate D2E/DX2 analytically ! ! A82 A(31,32,33) 116.8339 calculate D2E/DX2 analytically ! ! A83 A(31,32,35) 121.475 calculate D2E/DX2 analytically ! ! A84 A(33,32,35) 121.6894 calculate D2E/DX2 analytically ! ! A85 A(28,33,32) 121.8657 calculate D2E/DX2 analytically ! ! A86 A(28,33,34) 118.9528 calculate D2E/DX2 analytically ! ! A87 A(32,33,34) 119.1471 calculate D2E/DX2 analytically ! ! A88 A(31,36,37) 105.6087 calculate D2E/DX2 analytically ! ! A89 A(36,37,38) 108.0871 calculate D2E/DX2 analytically ! ! A90 A(36,37,39) 109.4194 calculate D2E/DX2 analytically ! ! A91 A(36,37,40) 109.3762 calculate D2E/DX2 analytically ! ! A92 A(38,37,39) 109.5594 calculate D2E/DX2 analytically ! ! A93 A(38,37,40) 109.4421 calculate D2E/DX2 analytically ! ! A94 A(39,37,40) 110.9062 calculate D2E/DX2 analytically ! ! A95 A(30,38,37) 105.639 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 148.0789 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,10) -31.8029 calculate D2E/DX2 analytically ! ! D3 D(47,1,2,3) -90.3153 calculate D2E/DX2 analytically ! ! D4 D(47,1,2,10) 89.803 calculate D2E/DX2 analytically ! ! D5 D(48,1,2,3) 28.9937 calculate D2E/DX2 analytically ! ! D6 D(48,1,2,10) -150.8881 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,12) 48.7715 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,14) -70.3232 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,15) 174.5483 calculate D2E/DX2 analytically ! ! D10 D(47,1,13,12) -74.6207 calculate D2E/DX2 analytically ! ! D11 D(47,1,13,14) 166.2846 calculate D2E/DX2 analytically ! ! D12 D(47,1,13,15) 51.1561 calculate D2E/DX2 analytically ! ! D13 D(48,1,13,12) 170.9706 calculate D2E/DX2 analytically ! ! D14 D(48,1,13,14) 51.876 calculate D2E/DX2 analytically ! ! D15 D(48,1,13,15) -63.2526 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.3574 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) 179.8052 calculate D2E/DX2 analytically ! ! D18 D(10,2,3,4) 179.5359 calculate D2E/DX2 analytically ! ! D19 D(10,2,3,8) -0.3015 calculate D2E/DX2 analytically ! ! D20 D(1,2,10,9) 179.7233 calculate D2E/DX2 analytically ! ! D21 D(1,2,10,11) -3.0846 calculate D2E/DX2 analytically ! ! D22 D(3,2,10,9) -0.1854 calculate D2E/DX2 analytically ! ! D23 D(3,2,10,11) 177.0067 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) 179.9323 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,46) 0.1679 calculate D2E/DX2 analytically ! ! D26 D(8,3,4,5) -0.2458 calculate D2E/DX2 analytically ! ! D27 D(8,3,4,46) 179.9899 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,7) -179.9028 calculate D2E/DX2 analytically ! ! D29 D(2,3,8,9) 0.6716 calculate D2E/DX2 analytically ! ! D30 D(4,3,8,7) 0.2298 calculate D2E/DX2 analytically ! ! D31 D(4,3,8,9) -179.1958 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,6) 0.065 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,45) -179.8552 calculate D2E/DX2 analytically ! ! D34 D(46,4,5,6) 179.8292 calculate D2E/DX2 analytically ! ! D35 D(46,4,5,45) -0.091 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,7) 0.1487 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,44) -179.8852 calculate D2E/DX2 analytically ! ! D38 D(45,5,6,7) -179.9308 calculate D2E/DX2 analytically ! ! D39 D(45,5,6,44) 0.0353 calculate D2E/DX2 analytically ! ! D40 D(5,6,7,8) -0.1666 calculate D2E/DX2 analytically ! ! D41 D(5,6,7,43) 179.8462 calculate D2E/DX2 analytically ! ! D42 D(44,6,7,8) 179.8673 calculate D2E/DX2 analytically ! ! D43 D(44,6,7,43) -0.1199 calculate D2E/DX2 analytically ! ! D44 D(6,7,8,3) -0.0221 calculate D2E/DX2 analytically ! ! D45 D(6,7,8,9) 179.2593 calculate D2E/DX2 analytically ! ! D46 D(43,7,8,3) 179.9651 calculate D2E/DX2 analytically ! ! D47 D(43,7,8,9) -0.7536 calculate D2E/DX2 analytically ! ! D48 D(3,8,9,10) -0.7962 calculate D2E/DX2 analytically ! ! D49 D(3,8,9,42) -173.6125 calculate D2E/DX2 analytically ! ! D50 D(7,8,9,10) 179.8417 calculate D2E/DX2 analytically ! ! D51 D(7,8,9,42) 7.0254 calculate D2E/DX2 analytically ! ! D52 D(8,9,10,2) 0.6209 calculate D2E/DX2 analytically ! ! D53 D(8,9,10,11) -176.6571 calculate D2E/DX2 analytically ! ! D54 D(42,9,10,2) 173.4754 calculate D2E/DX2 analytically ! ! D55 D(42,9,10,11) -3.8026 calculate D2E/DX2 analytically ! ! D56 D(2,10,11,12) 19.3002 calculate D2E/DX2 analytically ! ! D57 D(2,10,11,27) 135.9888 calculate D2E/DX2 analytically ! ! D58 D(2,10,11,28) -105.2597 calculate D2E/DX2 analytically ! ! D59 D(9,10,11,12) -163.8716 calculate D2E/DX2 analytically ! ! D60 D(9,10,11,27) -47.1831 calculate D2E/DX2 analytically ! ! D61 D(9,10,11,28) 71.5685 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,13) 1.7992 calculate D2E/DX2 analytically ! ! D63 D(10,11,12,23) 157.6195 calculate D2E/DX2 analytically ! ! D64 D(27,11,12,13) -117.1563 calculate D2E/DX2 analytically ! ! D65 D(27,11,12,23) 38.664 calculate D2E/DX2 analytically ! ! D66 D(28,11,12,13) 126.3117 calculate D2E/DX2 analytically ! ! D67 D(28,11,12,23) -77.868 calculate D2E/DX2 analytically ! ! D68 D(10,11,28,29) 49.28 calculate D2E/DX2 analytically ! ! D69 D(10,11,28,33) -129.5357 calculate D2E/DX2 analytically ! ! D70 D(12,11,28,29) -73.9581 calculate D2E/DX2 analytically ! ! D71 D(12,11,28,33) 107.2262 calculate D2E/DX2 analytically ! ! D72 D(27,11,28,29) 169.8429 calculate D2E/DX2 analytically ! ! D73 D(27,11,28,33) -8.9729 calculate D2E/DX2 analytically ! ! D74 D(11,12,13,1) -35.7854 calculate D2E/DX2 analytically ! ! D75 D(11,12,13,14) 82.4478 calculate D2E/DX2 analytically ! ! D76 D(11,12,13,15) -160.0489 calculate D2E/DX2 analytically ! ! D77 D(23,12,13,1) 169.3876 calculate D2E/DX2 analytically ! ! D78 D(23,12,13,14) -72.3792 calculate D2E/DX2 analytically ! ! D79 D(23,12,13,15) 45.1241 calculate D2E/DX2 analytically ! ! D80 D(11,12,23,22) -176.3084 calculate D2E/DX2 analytically ! ! D81 D(11,12,23,24) 3.1899 calculate D2E/DX2 analytically ! ! D82 D(13,12,23,22) -19.4982 calculate D2E/DX2 analytically ! ! D83 D(13,12,23,24) 160.0001 calculate D2E/DX2 analytically ! ! D84 D(1,13,15,16) 23.58 calculate D2E/DX2 analytically ! ! D85 D(1,13,15,17) -157.9358 calculate D2E/DX2 analytically ! ! D86 D(12,13,15,16) 149.8466 calculate D2E/DX2 analytically ! ! D87 D(12,13,15,17) -31.6692 calculate D2E/DX2 analytically ! ! D88 D(14,13,15,16) -91.663 calculate D2E/DX2 analytically ! ! D89 D(14,13,15,17) 86.8212 calculate D2E/DX2 analytically ! ! D90 D(13,15,17,18) -175.2467 calculate D2E/DX2 analytically ! ! D91 D(13,15,17,22) -5.9979 calculate D2E/DX2 analytically ! ! D92 D(16,15,17,18) 3.1844 calculate D2E/DX2 analytically ! ! D93 D(16,15,17,22) 172.4331 calculate D2E/DX2 analytically ! ! D94 D(15,17,18,19) 109.34 calculate D2E/DX2 analytically ! ! D95 D(15,17,18,20) -130.412 calculate D2E/DX2 analytically ! ! D96 D(15,17,18,21) -10.3681 calculate D2E/DX2 analytically ! ! D97 D(22,17,18,19) -60.3459 calculate D2E/DX2 analytically ! ! D98 D(22,17,18,20) 59.9021 calculate D2E/DX2 analytically ! ! D99 D(22,17,18,21) 179.946 calculate D2E/DX2 analytically ! ! D100 D(15,17,22,23) 32.4682 calculate D2E/DX2 analytically ! ! D101 D(15,17,22,25) 151.5655 calculate D2E/DX2 analytically ! ! D102 D(15,17,22,26) -91.0896 calculate D2E/DX2 analytically ! ! D103 D(18,17,22,23) -158.0286 calculate D2E/DX2 analytically ! ! D104 D(18,17,22,25) -38.9314 calculate D2E/DX2 analytically ! ! D105 D(18,17,22,26) 78.4135 calculate D2E/DX2 analytically ! ! D106 D(17,22,23,12) -19.0218 calculate D2E/DX2 analytically ! ! D107 D(17,22,23,24) 161.4546 calculate D2E/DX2 analytically ! ! D108 D(25,22,23,12) -139.8103 calculate D2E/DX2 analytically ! ! D109 D(25,22,23,24) 40.6661 calculate D2E/DX2 analytically ! ! D110 D(26,22,23,12) 106.3782 calculate D2E/DX2 analytically ! ! D111 D(26,22,23,24) -73.1454 calculate D2E/DX2 analytically ! ! D112 D(11,28,29,30) -179.2768 calculate D2E/DX2 analytically ! ! D113 D(11,28,29,41) -0.245 calculate D2E/DX2 analytically ! ! D114 D(33,28,29,30) -0.4667 calculate D2E/DX2 analytically ! ! D115 D(33,28,29,41) 178.565 calculate D2E/DX2 analytically ! ! D116 D(11,28,33,32) 178.6284 calculate D2E/DX2 analytically ! ! D117 D(11,28,33,34) -3.5224 calculate D2E/DX2 analytically ! ! D118 D(29,28,33,32) -0.1838 calculate D2E/DX2 analytically ! ! D119 D(29,28,33,34) 177.6654 calculate D2E/DX2 analytically ! ! D120 D(28,29,30,31) 0.7543 calculate D2E/DX2 analytically ! ! D121 D(28,29,30,38) 178.6473 calculate D2E/DX2 analytically ! ! D122 D(41,29,30,31) -178.2826 calculate D2E/DX2 analytically ! ! D123 D(41,29,30,38) -0.3896 calculate D2E/DX2 analytically ! ! D124 D(29,30,31,32) -0.3925 calculate D2E/DX2 analytically ! ! D125 D(29,30,31,36) 178.35 calculate D2E/DX2 analytically ! ! D126 D(38,30,31,32) -178.6366 calculate D2E/DX2 analytically ! ! D127 D(38,30,31,36) 0.1059 calculate D2E/DX2 analytically ! ! D128 D(29,30,38,37) 174.5697 calculate D2E/DX2 analytically ! ! D129 D(31,30,38,37) -7.323 calculate D2E/DX2 analytically ! ! D130 D(30,31,32,33) -0.2717 calculate D2E/DX2 analytically ! ! D131 D(30,31,32,35) -179.806 calculate D2E/DX2 analytically ! ! D132 D(36,31,32,33) -178.7553 calculate D2E/DX2 analytically ! ! D133 D(36,31,32,35) 1.7104 calculate D2E/DX2 analytically ! ! D134 D(30,31,36,37) 7.1483 calculate D2E/DX2 analytically ! ! D135 D(32,31,36,37) -174.2229 calculate D2E/DX2 analytically ! ! D136 D(31,32,33,28) 0.5505 calculate D2E/DX2 analytically ! ! D137 D(31,32,33,34) -177.2946 calculate D2E/DX2 analytically ! ! D138 D(35,32,33,28) -179.9163 calculate D2E/DX2 analytically ! ! D139 D(35,32,33,34) 2.2386 calculate D2E/DX2 analytically ! ! D140 D(31,36,37,38) -11.6254 calculate D2E/DX2 analytically ! ! D141 D(31,36,37,39) 107.6213 calculate D2E/DX2 analytically ! ! D142 D(31,36,37,40) -130.7062 calculate D2E/DX2 analytically ! ! D143 D(36,37,38,30) 11.6882 calculate D2E/DX2 analytically ! ! D144 D(39,37,38,30) -107.4698 calculate D2E/DX2 analytically ! ! D145 D(40,37,38,30) 130.7272 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 -0.042217 1.628726 0.555401 2 6 0 0.005831 0.751248 1.763975 3 6 0 1.094197 0.276603 2.577817 4 6 0 2.488975 0.442344 2.550456 5 6 0 3.261011 -0.179373 3.524358 6 6 0 2.667169 -0.968535 4.529828 7 6 0 1.289647 -1.155414 4.581303 8 6 0 0.515603 -0.528616 3.600930 9 7 0 -0.852698 -0.544220 3.394244 10 6 0 -1.145501 0.236373 2.291231 11 6 0 -2.536039 0.509394 1.813539 12 7 0 -2.489286 1.037565 0.414494 13 6 0 -1.216993 1.196699 -0.336428 14 1 0 -0.946066 0.219780 -0.771481 15 6 0 -1.355167 2.181249 -1.512390 16 8 0 -0.393379 2.846138 -1.880616 17 7 0 -2.578202 2.229748 -2.112071 18 6 0 -2.775810 3.053136 -3.296656 19 1 0 -2.908750 2.429227 -4.190738 20 1 0 -3.665049 3.682271 -3.173761 21 1 0 -1.893418 3.679221 -3.424463 22 6 0 -3.641497 1.311015 -1.749062 23 6 0 -3.650987 0.872725 -0.289619 24 8 0 -4.675115 0.391890 0.182120 25 1 0 -4.607447 1.793278 -1.925998 26 1 0 -3.624671 0.404413 -2.376977 27 1 0 -3.110517 -0.424325 1.773850 28 6 0 -3.286111 1.457154 2.757042 29 6 0 -2.678191 2.661407 3.177315 30 6 0 -3.395952 3.463530 4.036821 31 6 0 -4.664369 3.110826 4.496511 32 6 0 -5.274701 1.936868 4.106511 33 6 0 -4.558894 1.113632 3.217268 34 1 0 -5.021534 0.203326 2.851450 35 1 0 -6.262639 1.666591 4.463225 36 8 0 -5.126298 4.071758 5.363433 37 6 0 -4.168953 5.136163 5.304798 38 8 0 -3.016905 4.659312 4.602735 39 1 0 -4.603035 5.988733 4.763472 40 1 0 -3.883090 5.423527 6.320774 41 1 0 -1.681615 2.939066 2.852074 42 1 0 -1.535135 -0.957152 4.011536 43 1 0 0.833945 -1.766471 5.356183 44 1 0 3.296373 -1.440852 5.279207 45 1 0 4.340471 -0.056006 3.514076 46 1 0 2.956687 1.051181 1.780925 47 1 0 -0.151127 2.690569 0.813459 48 1 0 0.867171 1.560110 -0.046864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494298 0.000000 3 C 2.685114 1.439502 0.000000 4 C 3.434338 2.622971 1.404858 0.000000 5 C 4.795335 3.815914 2.408097 1.389624 0.000000 6 C 5.466499 4.205986 2.799099 2.437263 1.409396 7 C 5.072789 3.636053 2.470391 2.848783 2.440505 8 C 3.773663 2.296153 1.424749 2.437306 2.768592 9 N 3.665734 2.252351 2.265106 3.584978 4.131905 10 C 2.483745 1.366990 2.258318 3.649526 4.594648 11 C 3.009147 2.553831 3.717112 5.079203 6.083344 12 N 2.521403 2.851085 4.254454 5.449744 6.649669 13 C 1.536914 2.470915 3.831580 4.757872 6.070565 14 H 2.136045 2.759910 3.922206 4.783754 6.026031 15 C 2.510953 3.825153 5.133893 5.857298 7.228448 16 O 2.745831 4.222674 5.356586 5.806943 7.191802 17 N 3.729324 4.887426 6.268680 7.114089 8.465790 18 C 4.933540 6.216607 7.562772 8.289928 9.665327 19 H 5.602111 6.838787 8.152957 8.861537 10.217311 20 H 5.590047 6.815241 8.205465 9.007542 10.380145 21 H 4.844666 6.253004 7.518711 8.085938 9.473277 22 C 4.285593 5.094877 6.497591 7.538112 8.813332 23 C 3.782700 4.195751 5.576229 6.778672 7.964235 24 O 4.809662 4.954054 6.248009 7.545578 8.630120 25 H 5.198629 5.998672 7.422493 8.498404 9.772940 26 H 4.788712 5.518000 6.843540 7.852242 9.087308 27 H 3.887686 3.330720 4.337890 5.719139 6.612159 28 C 3.924221 3.510181 4.540146 5.867209 6.792039 29 C 3.858655 3.584719 4.503065 5.658338 6.592767 30 C 5.170525 4.908608 5.696195 6.780060 7.605821 31 C 6.252461 5.902976 6.698903 7.878976 8.636095 32 C 6.331211 5.897219 6.756942 8.057890 8.813385 33 C 5.267944 4.804175 5.750387 7.111099 7.932028 34 H 5.665440 5.172738 6.122289 7.520338 8.318643 35 H 7.346168 6.886038 7.720743 9.041472 9.746228 36 O 7.411711 7.093703 7.801117 8.892574 9.581297 37 C 7.203391 7.013824 7.665018 8.599206 9.307484 38 O 5.866357 5.698110 6.341104 7.232523 7.999250 39 H 7.584101 7.594069 8.358467 9.271272 10.070956 40 H 7.898883 7.597257 8.079229 8.923603 9.500032 41 H 3.111162 2.969509 3.856043 4.870156 5.882702 42 H 4.567323 3.216323 3.238995 4.504088 4.883165 43 H 5.944958 4.464150 3.458496 3.935746 3.430031 44 H 6.548498 5.290541 3.885452 3.412390 2.161499 45 H 5.549777 4.743797 3.394923 2.145915 1.086535 46 H 3.290728 2.966109 2.168842 1.087021 2.155558 47 H 1.098165 2.165429 3.238985 3.878378 5.218067 48 H 1.092894 2.162245 2.930509 3.259712 4.637876 6 7 8 9 10 6 C 0.000000 7 C 1.391093 0.000000 8 C 2.384454 1.397553 0.000000 9 N 3.722775 2.524343 1.383910 0.000000 10 C 4.582529 3.620973 2.249396 1.382641 0.000000 11 C 6.052757 5.006793 3.685749 2.538182 1.495435 12 N 6.895611 6.037532 4.651414 3.749584 2.443320 13 C 6.592071 5.999980 4.634802 4.132969 2.798559 14 H 6.524679 5.961700 4.670604 4.236234 3.069243 15 C 7.912568 7.433806 6.081874 5.635221 4.277153 16 O 8.063032 7.784690 6.500966 6.287261 4.978039 17 N 9.047528 8.439244 7.058228 6.402482 5.041354 18 C 10.346677 9.813362 8.440322 7.836293 6.466572 19 H 10.894216 10.364598 9.010278 8.402422 7.066370 20 H 11.003285 10.396790 9.005879 8.301280 6.934586 21 H 10.279656 9.879164 8.536124 8.087974 6.714294 22 C 9.188040 8.394819 7.020551 6.137825 4.869171 23 C 8.156985 7.228354 5.870315 4.838285 3.652833 24 O 8.640744 7.571350 6.283243 5.079854 4.114694 25 H 10.110655 9.263664 7.885668 6.918600 5.673980 26 H 9.443315 8.660326 7.331288 6.472306 5.288354 27 H 6.424425 5.270458 4.061753 2.781690 2.136701 28 C 6.668454 5.575931 4.371322 3.214502 2.507887 29 C 6.601412 5.681817 4.533873 3.695338 3.002511 30 C 7.526466 6.601966 5.606023 4.789897 4.304202 31 C 8.390098 7.325183 6.393724 5.394738 5.050562 32 C 8.467223 7.271747 6.313624 5.120277 4.820500 33 C 7.633755 6.419859 5.347400 4.063949 3.643951 34 H 7.956530 6.683530 5.635365 4.269971 3.916449 35 H 9.310735 8.063168 7.176841 5.941201 5.740051 36 O 9.318668 8.312605 7.490053 6.591556 6.324187 37 C 9.197852 8.360844 7.545724 6.849417 6.498523 38 O 7.999167 7.235875 6.355849 5.763765 5.329878 39 H 10.065488 9.262599 8.368261 7.656324 7.152354 40 H 9.325869 8.547832 7.885052 7.304920 7.116050 41 H 6.082445 5.346345 4.172933 3.621372 2.811853 42 H 4.234161 2.888484 2.134893 1.008604 2.129733 43 H 2.163394 1.086965 2.171299 2.861444 4.162152 44 H 1.086531 2.143710 3.373644 4.644547 5.609931 45 H 2.159722 3.413971 3.854934 5.217443 5.628207 46 H 3.423382 3.935759 3.430316 4.433905 4.213345 47 H 5.928173 5.573515 4.310183 4.197203 3.032437 48 H 5.529933 5.382610 4.218148 4.384904 3.357055 11 12 13 14 15 11 C 0.000000 12 N 1.496155 0.000000 13 C 2.614313 1.485913 0.000000 14 H 3.048642 2.111122 1.103197 0.000000 15 C 3.905299 2.511398 1.539908 2.136275 0.000000 16 O 4.868074 3.596010 2.404892 2.904032 1.225849 17 N 4.286236 2.795127 2.464344 2.915652 1.363005 18 C 5.713336 4.232878 3.826123 4.213357 2.441724 19 H 6.314746 4.829165 4.385986 4.519414 3.106229 20 H 6.017889 4.610039 4.496833 5.015244 3.216952 21 H 6.156089 4.697977 4.019505 4.461336 2.487902 22 C 3.815333 2.466443 2.808349 3.067867 2.457768 23 C 2.407985 1.368392 2.455907 2.824027 2.911734 24 O 2.692765 2.291013 3.588205 3.852892 4.134636 25 H 4.463545 3.245861 3.791809 4.149038 3.301350 26 H 4.330885 3.079333 3.253993 3.128359 3.009203 27 H 1.097010 2.090670 3.265950 3.402709 4.546388 28 C 1.533316 2.509685 3.730771 4.411052 4.741404 29 C 2.551716 3.210254 4.077605 4.955279 4.896354 30 C 3.795966 4.452932 5.386250 6.296318 6.050024 31 C 4.300649 5.068754 6.237435 7.066517 6.922559 32 C 3.846515 4.711505 6.062389 6.743907 6.855255 33 C 2.535252 3.484912 4.878930 5.455421 5.811483 34 H 2.710835 3.612063 5.062005 5.453012 6.033037 35 H 4.716725 5.570107 6.979686 7.600089 7.749589 36 O 5.656998 6.375905 7.485790 8.363566 8.066746 37 C 6.021818 6.598096 7.487114 8.454525 7.944997 38 O 5.023213 5.562086 6.294816 7.271865 6.804185 39 H 6.557266 6.920666 7.774179 8.791470 8.026957 40 H 6.802824 7.487556 8.324211 9.273897 8.846537 41 H 2.777032 3.195284 3.663095 4.589739 4.441780 42 H 2.825554 4.222323 4.862621 4.960788 6.355762 43 H 5.393206 6.582307 6.737398 6.682955 8.219124 44 H 7.059131 7.954988 7.672190 7.574088 8.993455 45 H 7.106186 7.579504 6.876122 6.810985 7.919025 46 H 5.519478 5.614797 4.682303 4.736822 5.542118 47 H 3.383118 2.891121 2.165631 3.041177 2.668088 48 H 4.018325 3.428076 2.135334 2.368413 2.733563 16 17 18 19 20 16 O 0.000000 17 N 2.281877 0.000000 18 C 2.779208 1.456110 0.000000 19 H 3.440577 2.114216 1.098325 0.000000 20 H 3.615961 2.101962 1.096203 1.782232 0.000000 21 H 2.308161 2.071780 1.089464 1.783413 1.789284 22 C 3.595022 1.451359 2.485849 2.783720 2.766438 23 C 4.127668 2.512711 3.816072 4.265249 4.026416 24 O 5.348969 3.610828 4.774041 5.137380 4.807159 25 H 4.343840 2.083978 2.611674 2.901560 2.452207 26 H 4.080397 2.120642 2.929523 2.811075 3.373551 27 H 5.606594 4.735805 6.157499 6.615118 6.453720 28 C 5.639597 4.980593 6.281308 7.025595 6.345800 29 C 5.553121 5.307913 6.486547 7.375315 6.507859 30 C 6.664284 6.324540 7.371084 8.306616 7.218916 31 C 7.679790 6.985825 8.018943 8.889043 7.756176 32 C 7.778160 6.784369 7.892871 8.642019 7.657662 33 C 6.807460 5.794024 7.026541 7.702748 6.945655 34 H 7.127183 5.891758 7.138901 7.681856 7.088461 35 H 8.722607 7.558224 8.619527 9.312425 8.314686 36 O 8.739503 8.109806 9.031032 9.944728 8.670100 37 C 8.433822 8.123281 8.959066 9.953935 8.617058 38 O 7.225257 7.154290 8.064634 9.072494 7.864388 39 H 8.470007 8.093393 8.770527 9.783586 8.318609 40 H 9.278136 9.111302 9.966934 10.973015 9.655346 41 H 4.905767 5.094089 6.246372 7.167078 6.387258 42 H 7.105355 6.981611 8.428010 8.979514 8.814152 43 H 8.669125 9.131666 10.541848 11.079501 11.076537 44 H 9.124451 10.129903 11.428594 11.964987 12.089684 45 H 7.741735 9.205772 10.329292 10.867002 11.081075 46 H 5.277471 6.868729 7.915250 8.483108 8.678649 47 H 2.709414 3.829070 4.890139 5.719683 5.406390 48 H 2.570116 4.072357 5.105054 5.673150 5.901023 21 22 23 24 25 21 H 0.000000 22 C 3.386908 0.000000 23 C 4.559903 1.523865 0.000000 24 O 5.617100 2.375420 1.225796 0.000000 25 H 3.628792 1.094049 2.107124 2.532317 0.000000 26 H 3.849523 1.102945 2.139410 2.766327 1.760164 27 H 6.733712 3.962860 2.496468 2.376505 4.565900 28 C 6.714773 4.522459 3.123594 3.113574 4.877477 29 C 6.725718 5.198145 4.020615 4.255538 5.524444 30 C 7.614124 6.178192 5.049297 5.092146 6.309729 31 C 8.410890 6.579724 5.379878 5.099677 6.556509 32 C 8.437087 6.111202 4.805706 4.259966 6.070999 33 C 7.602605 5.054208 3.630508 3.121946 5.188205 34 H 7.826496 4.929117 3.491820 2.698312 5.052072 35 H 9.238852 6.751987 5.480919 4.740565 6.601355 36 O 9.371910 7.772639 6.660882 6.371107 7.654834 37 C 9.137874 8.041574 7.052850 7.000440 7.978194 38 O 8.164478 7.207395 6.218957 6.364149 7.305364 39 H 8.928502 8.075810 7.253528 7.233162 7.896257 40 H 10.098070 9.060539 8.028758 7.976700 9.039505 41 H 6.323575 5.259481 4.244812 4.751611 5.718680 42 H 8.770313 6.539559 5.130810 5.132622 7.228988 43 H 10.686150 8.943433 7.678219 7.859973 9.762720 44 H 11.353543 10.251994 9.199471 9.637627 11.173404 45 H 10.047716 9.658218 8.899103 9.622022 10.633884 46 H 7.584601 7.487614 6.926786 7.825295 8.456247 47 H 4.687536 4.544487 4.095163 5.113607 5.307405 48 H 4.849706 4.825724 4.576590 5.668694 5.792836 26 27 28 29 30 26 H 0.000000 27 H 4.263863 0.000000 28 C 5.251766 2.130132 0.000000 29 C 6.069597 3.417362 1.412948 0.000000 30 C 7.109663 4.507541 2.382319 1.377437 0.000000 31 C 7.459926 4.724895 2.767667 2.426347 1.394488 32 C 6.863428 3.962352 2.450650 2.851356 2.421829 33 C 5.715886 2.558625 1.396349 2.436031 2.747021 34 H 5.415544 2.281919 2.143057 3.411687 3.830999 35 H 7.439109 4.641179 3.437243 3.935924 3.410089 36 O 8.695876 6.096166 4.125011 3.572315 2.263612 37 C 9.038549 6.671350 4.561313 3.587893 2.236738 38 O 8.196946 5.818481 3.705789 2.477534 1.376165 39 H 9.117447 7.231374 5.127890 4.158368 2.891664 40 H 10.045355 7.447735 5.365508 4.354586 3.048824 41 H 6.127227 3.810083 2.186207 1.084453 2.148869 42 H 6.858069 2.788004 3.235513 3.885417 4.796427 43 H 9.186607 5.494837 5.841416 6.057116 6.854608 44 H 10.484417 7.373540 7.621604 7.545985 8.389499 45 H 9.917659 7.660370 7.812010 7.533880 8.515435 46 H 7.811577 6.244048 6.331678 6.024498 7.159924 47 H 5.241269 4.402602 3.889339 3.460450 4.638580 48 H 5.190540 4.803643 5.012209 4.917090 6.202717 31 32 33 34 35 31 C 0.000000 32 C 1.379414 0.000000 33 C 2.374104 1.407427 0.000000 34 H 3.359665 2.155097 1.084673 0.000000 35 H 2.154389 1.084581 2.181953 2.505854 0.000000 36 O 1.374162 2.481860 3.698443 4.613654 2.808287 37 C 2.236237 3.590830 4.548691 5.574827 4.138804 38 O 2.263455 3.571496 4.107200 5.190506 4.417084 39 H 2.890913 4.159368 5.114617 6.107529 4.639542 40 H 3.047444 4.358477 5.353844 6.370460 4.819471 41 H 3.410351 3.935516 3.426997 4.317330 5.020038 42 H 5.155167 4.729559 3.749950 3.853243 5.425619 43 H 7.399899 7.252031 6.477087 6.666365 7.933775 44 H 9.203467 9.286954 8.513647 8.819575 10.084480 45 H 9.595892 9.837381 8.980804 9.389008 10.783977 46 H 8.348475 8.599334 7.651858 8.094251 9.621301 47 H 5.840449 6.137041 5.262456 5.836151 7.191655 48 H 7.324269 7.423952 6.347919 6.702084 8.437205 36 37 38 39 40 36 O 0.000000 37 C 1.432796 0.000000 38 O 2.318063 1.430907 0.000000 39 H 2.075705 1.099244 2.075814 0.000000 40 H 2.071073 1.093847 2.070255 1.806369 0.000000 41 H 4.410867 4.126735 2.794111 4.635580 4.801136 42 H 6.325663 6.762989 5.838649 7.630383 7.180427 43 H 8.343228 8.525138 7.529104 9.489744 8.653145 44 H 10.066645 9.949315 8.804947 10.856582 9.987454 45 H 10.491819 10.127961 8.806269 10.866745 10.272769 46 H 9.343066 8.937534 7.527617 9.509175 9.301085 47 H 6.882025 6.503537 5.142689 6.804409 7.192157 48 H 8.455847 8.172575 6.805136 8.524974 8.833899 41 42 43 44 45 41 H 0.000000 42 H 4.067717 0.000000 43 H 5.894122 2.841762 0.000000 44 H 7.060809 5.018409 2.485057 0.000000 45 H 6.758271 5.965088 4.314484 2.474596 0.000000 46 H 5.121066 5.402360 5.022715 4.308548 2.478816 47 H 2.561269 5.044705 6.439869 6.992625 5.917048 48 H 4.098984 5.345867 6.345089 6.578285 5.230290 46 47 48 46 H 0.000000 47 H 3.644461 0.000000 48 H 2.822393 1.747862 0.000000 Stoichiometry C22H19N3O4 Framework group C1[X(C22H19N3O4)] Deg. of freedom 138 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 1.272128 1.600658 0.978813 2 6 0 1.944877 0.522518 0.192714 3 6 0 3.259001 -0.060105 0.268853 4 6 0 4.385600 0.154734 1.080175 5 6 0 5.523528 -0.615030 0.871273 6 6 0 5.561468 -1.599275 -0.136803 7 6 0 4.464095 -1.832784 -0.959230 8 6 0 3.320869 -1.057551 -0.746618 9 7 0 2.104164 -1.055996 -1.406037 10 6 0 1.283854 -0.106657 -0.825052 11 6 0 -0.136212 0.124312 -1.232961 12 7 0 -0.600308 1.444063 -0.702535 13 6 0 0.288852 2.352082 0.067421 14 1 0 0.895556 2.932770 -0.647949 15 6 0 -0.505553 3.372401 0.903594 16 8 0 -0.048749 3.799859 1.957783 17 7 0 -1.699088 3.774066 0.382132 18 6 0 -2.471899 4.812698 1.048664 19 1 0 -2.463974 5.743312 0.465386 20 1 0 -3.511125 4.487033 1.173616 21 1 0 -2.021254 4.996744 2.023333 22 6 0 -2.127166 3.366063 -0.943283 23 6 0 -1.661223 1.982117 -1.378890 24 8 0 -2.238117 1.422416 -2.304364 25 1 0 -3.220471 3.340484 -0.974468 26 1 0 -1.809031 4.090273 -1.711918 27 1 0 -0.208600 0.186139 -2.325833 28 6 0 -1.050127 -1.023515 -0.787641 29 6 0 -1.003464 -1.485488 0.546834 30 6 0 -1.837487 -2.529149 0.882261 31 6 0 -2.687664 -3.128148 -0.046715 32 6 0 -2.744835 -2.699773 -1.356681 33 6 0 -1.908243 -1.624752 -1.710649 34 1 0 -1.955147 -1.228735 -2.719354 35 1 0 -3.409318 -3.165528 -2.076299 36 8 0 -3.372246 -4.159491 0.549942 37 6 0 -3.046954 -4.083028 1.943227 38 8 0 -1.958156 -3.167171 2.095602 39 1 0 -3.918719 -3.714644 2.502384 40 1 0 -2.743770 -5.071648 2.299894 41 1 0 -0.329073 -1.050215 1.276062 42 1 0 1.818886 -1.715759 -2.113576 43 1 0 4.496357 -2.590683 -1.737717 44 1 0 6.464703 -2.187060 -0.275456 45 1 0 6.399733 -0.458890 1.494526 46 1 0 4.365765 0.909420 1.862267 47 1 0 0.733574 1.208021 1.851604 48 1 0 1.980010 2.335164 1.371012 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1658225 0.1515941 0.0966767 Standard basis: 6-31G(d) (6D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 888 primitive gaussians, 473 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2728.9521403078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 473 RedAO= T EigKep= 3.45D-04 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-13362/385260/Gau-25353.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) = -1314.94060819 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 473 NBasis= 473 NAE= 102 NBE= 102 NFC= 0 NFV= 0 NROrb= 473 NOA= 102 NOB= 102 NVA= 371 NVB= 371 **** Warning!!: The largest alpha MO coefficient is 0.10927837D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 2 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=111111111111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 3.78D-14 1.00D-09 XBig12= 3.19D+02 7.57D+00. AX will form 74 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 3.78D-14 1.00D-09 XBig12= 4.91D+01 1.24D+00. 145 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 4.48D-01 5.71D-02. 144 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 1.67D-03 2.73D-03. 144 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 2.69D-06 9.76D-05. 125 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 2.56D-09 3.42D-06. 13 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 2.54D-12 1.38D-07. 3 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 3.19D-15 5.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 868 with 147 vectors. Isotropic polarizability for W= 0.000000 254.62 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19377 -19.19254 -19.12251 -19.11888 -14.37916 Alpha occ. eigenvalues -- -14.37796 -14.37772 -10.30714 -10.29655 -10.29399 Alpha occ. eigenvalues -- -10.24959 -10.24905 -10.24870 -10.24820 -10.24353 Alpha occ. eigenvalues -- -10.22351 -10.22264 -10.21843 -10.19984 -10.19603 Alpha occ. eigenvalues -- -10.19525 -10.19485 -10.18966 -10.18702 -10.18346 Alpha occ. eigenvalues -- -10.18230 -10.18197 -10.18026 -10.17719 -1.12623 Alpha occ. eigenvalues -- -1.04918 -1.03817 -1.03509 -0.98238 -0.95645 Alpha occ. eigenvalues -- -0.93781 -0.86263 -0.83654 -0.81104 -0.79974 Alpha occ. eigenvalues -- -0.76205 -0.75625 -0.75251 -0.73710 -0.73066 Alpha occ. eigenvalues -- -0.71438 -0.68888 -0.66431 -0.65235 -0.62438 Alpha occ. eigenvalues -- -0.61723 -0.61355 -0.58709 -0.58486 -0.56110 Alpha occ. eigenvalues -- -0.54395 -0.53263 -0.52759 -0.52200 -0.51774 Alpha occ. eigenvalues -- -0.51512 -0.50417 -0.49552 -0.48945 -0.48256 Alpha occ. eigenvalues -- -0.46697 -0.45740 -0.44684 -0.44656 -0.44032 Alpha occ. eigenvalues -- -0.43257 -0.42976 -0.42814 -0.42438 -0.42113 Alpha occ. eigenvalues -- -0.41813 -0.40928 -0.40519 -0.39800 -0.39281 Alpha occ. eigenvalues -- -0.39150 -0.38881 -0.38159 -0.37345 -0.36942 Alpha occ. eigenvalues -- -0.36745 -0.36391 -0.35667 -0.35137 -0.34183 Alpha occ. eigenvalues -- -0.33134 -0.32786 -0.31245 -0.27219 -0.27029 Alpha occ. eigenvalues -- -0.26673 -0.25174 -0.24680 -0.24051 -0.21872 Alpha occ. eigenvalues -- -0.20682 -0.19943 Alpha virt. eigenvalues -- -0.01209 -0.00320 0.00793 0.01292 0.01628 Alpha virt. eigenvalues -- 0.02834 0.06475 0.07951 0.08270 0.09948 Alpha virt. eigenvalues -- 0.10131 0.10673 0.11060 0.11185 0.11994 Alpha virt. eigenvalues -- 0.12591 0.13297 0.13960 0.14274 0.14882 Alpha virt. eigenvalues -- 0.15276 0.15600 0.15604 0.15923 0.16676 Alpha virt. eigenvalues -- 0.17279 0.17455 0.17795 0.18422 0.18569 Alpha virt. eigenvalues -- 0.19136 0.19259 0.20366 0.21356 0.21687 Alpha virt. eigenvalues -- 0.22834 0.23665 0.25116 0.25877 0.26161 Alpha virt. eigenvalues -- 0.27396 0.27685 0.29260 0.30369 0.30729 Alpha virt. eigenvalues -- 0.31356 0.32245 0.32668 0.34126 0.35218 Alpha virt. eigenvalues -- 0.35498 0.37015 0.38013 0.40014 0.40374 Alpha virt. eigenvalues -- 0.42763 0.43392 0.45613 0.47029 0.48605 Alpha virt. eigenvalues -- 0.48850 0.49438 0.49743 0.50012 0.50428 Alpha virt. eigenvalues -- 0.51164 0.51694 0.52124 0.52521 0.52949 Alpha virt. eigenvalues -- 0.53519 0.54042 0.55085 0.55703 0.56347 Alpha virt. eigenvalues -- 0.56819 0.57227 0.57689 0.58338 0.58461 Alpha virt. eigenvalues -- 0.58950 0.59828 0.60113 0.60506 0.60909 Alpha virt. eigenvalues -- 0.61143 0.61874 0.61973 0.62571 0.63372 Alpha virt. eigenvalues -- 0.63637 0.64138 0.64625 0.65288 0.65721 Alpha virt. eigenvalues -- 0.66106 0.66625 0.67427 0.68299 0.69220 Alpha virt. eigenvalues -- 0.69832 0.70827 0.71366 0.72812 0.73590 Alpha virt. eigenvalues -- 0.74904 0.75865 0.76269 0.77678 0.78746 Alpha virt. eigenvalues -- 0.79117 0.79733 0.80204 0.80535 0.81095 Alpha virt. eigenvalues -- 0.81955 0.82348 0.82812 0.83486 0.84076 Alpha virt. eigenvalues -- 0.84251 0.84883 0.85252 0.85952 0.86126 Alpha virt. eigenvalues -- 0.86711 0.87677 0.87835 0.88395 0.88657 Alpha virt. eigenvalues -- 0.88980 0.89789 0.90405 0.91300 0.92310 Alpha virt. eigenvalues -- 0.92469 0.93659 0.94161 0.94761 0.95158 Alpha virt. eigenvalues -- 0.95798 0.96425 0.97226 0.97633 0.97664 Alpha virt. eigenvalues -- 0.98869 0.99748 1.01072 1.01338 1.03143 Alpha virt. eigenvalues -- 1.04071 1.05217 1.06257 1.06645 1.07590 Alpha virt. eigenvalues -- 1.08489 1.08780 1.10165 1.11636 1.13807 Alpha virt. eigenvalues -- 1.14322 1.15426 1.15532 1.17195 1.18522 Alpha virt. eigenvalues -- 1.19179 1.20351 1.21356 1.22405 1.24325 Alpha virt. eigenvalues -- 1.24793 1.26409 1.26844 1.28041 1.28623 Alpha virt. eigenvalues -- 1.30105 1.31844 1.32934 1.33246 1.34169 Alpha virt. eigenvalues -- 1.35298 1.35941 1.37598 1.38435 1.39170 Alpha virt. eigenvalues -- 1.40039 1.40914 1.41394 1.43461 1.44127 Alpha virt. eigenvalues -- 1.44843 1.45936 1.46686 1.48180 1.49106 Alpha virt. eigenvalues -- 1.49491 1.50641 1.51565 1.52593 1.53824 Alpha virt. eigenvalues -- 1.55199 1.55446 1.58721 1.59698 1.60378 Alpha virt. eigenvalues -- 1.63298 1.64532 1.65899 1.69178 1.70496 Alpha virt. eigenvalues -- 1.72214 1.73300 1.74955 1.75631 1.76059 Alpha virt. eigenvalues -- 1.76404 1.77578 1.78701 1.80079 1.81041 Alpha virt. eigenvalues -- 1.81347 1.81532 1.82274 1.83176 1.83993 Alpha virt. eigenvalues -- 1.84982 1.85225 1.86322 1.86617 1.87949 Alpha virt. eigenvalues -- 1.88232 1.89665 1.89915 1.90561 1.91425 Alpha virt. eigenvalues -- 1.91807 1.92221 1.92649 1.92809 1.94282 Alpha virt. eigenvalues -- 1.95038 1.95618 1.96003 1.97054 1.97334 Alpha virt. eigenvalues -- 1.98546 2.00082 2.00377 2.01192 2.01664 Alpha virt. eigenvalues -- 2.03356 2.03905 2.04981 2.05940 2.06097 Alpha virt. eigenvalues -- 2.07237 2.07849 2.08147 2.09732 2.10520 Alpha virt. eigenvalues -- 2.11037 2.13369 2.14285 2.14851 2.16176 Alpha virt. eigenvalues -- 2.16851 2.17981 2.18741 2.20023 2.22033 Alpha virt. eigenvalues -- 2.22487 2.25009 2.25844 2.26143 2.26565 Alpha virt. eigenvalues -- 2.27162 2.28233 2.28939 2.30256 2.30685 Alpha virt. eigenvalues -- 2.32472 2.33459 2.34516 2.36948 2.37559 Alpha virt. eigenvalues -- 2.38912 2.40418 2.41341 2.42633 2.44365 Alpha virt. eigenvalues -- 2.46366 2.46949 2.47073 2.50092 2.51008 Alpha virt. eigenvalues -- 2.51857 2.54387 2.54711 2.55460 2.56334 Alpha virt. eigenvalues -- 2.58027 2.58998 2.59873 2.60921 2.63330 Alpha virt. eigenvalues -- 2.64197 2.65490 2.65705 2.67338 2.67526 Alpha virt. eigenvalues -- 2.68363 2.68594 2.69987 2.71432 2.72507 Alpha virt. eigenvalues -- 2.73368 2.75243 2.76286 2.77509 2.78504 Alpha virt. eigenvalues -- 2.79481 2.82499 2.85209 2.86386 2.87588 Alpha virt. eigenvalues -- 2.90918 2.91434 2.93810 2.97413 2.99247 Alpha virt. eigenvalues -- 3.00905 3.01828 3.05182 3.06220 3.10228 Alpha virt. eigenvalues -- 3.16946 3.21763 3.22980 3.24407 3.29252 Alpha virt. eigenvalues -- 3.45323 3.45720 3.95794 3.97458 4.02404 Alpha virt. eigenvalues -- 4.06616 4.09899 4.10347 4.12246 4.13495 Alpha virt. eigenvalues -- 4.14214 4.16723 4.21287 4.23471 4.26882 Alpha virt. eigenvalues -- 4.27933 4.28785 4.31092 4.35813 4.36263 Alpha virt. eigenvalues -- 4.39915 4.42018 4.46187 4.48770 4.55072 Alpha virt. eigenvalues -- 4.56482 4.60743 4.64615 4.76874 4.85072 Alpha virt. eigenvalues -- 4.93039 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272746 0.303599 -0.070654 -0.012029 0.000081 0.000003 2 C 0.303599 5.120051 0.335227 -0.113740 0.008748 -0.000082 3 C -0.070654 0.335227 4.842747 0.492969 0.003224 -0.037776 4 C -0.012029 -0.113740 0.492969 5.133262 0.505632 -0.024990 5 C 0.000081 0.008748 0.003224 0.505632 4.896344 0.523406 6 C 0.000003 -0.000082 -0.037776 -0.024990 0.523406 4.875118 7 C -0.000168 0.015989 -0.049316 -0.058141 -0.026208 0.525531 8 C 0.010664 0.010837 0.449171 -0.066393 -0.042454 0.000321 9 N 0.009000 -0.069964 -0.053808 0.012383 -0.000247 0.005472 10 C -0.093776 0.489589 0.042719 0.014511 -0.000399 -0.000003 11 C -0.019223 -0.040236 0.009159 -0.000158 0.000002 0.000003 12 N -0.038889 -0.015541 0.000054 0.000005 0.000000 0.000000 13 C 0.343921 -0.026138 0.002617 0.000007 0.000000 0.000000 14 H -0.048794 0.000780 -0.000015 -0.000023 0.000000 0.000000 15 C -0.027674 0.005448 -0.000069 -0.000003 0.000000 0.000000 16 O 0.002657 0.001548 0.000001 0.000000 0.000000 0.000000 17 N 0.003212 0.000062 0.000001 0.000000 0.000000 0.000000 18 C -0.000120 0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 21 H -0.000010 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000228 -0.000098 0.000000 0.000000 0.000000 0.000000 23 C 0.001365 0.000095 0.000010 0.000000 0.000000 0.000000 24 O -0.000071 -0.000006 0.000000 0.000000 0.000000 0.000000 25 H 0.000019 0.000001 0.000000 0.000000 0.000000 0.000000 26 H -0.000077 0.000002 0.000000 0.000000 0.000000 0.000000 27 H -0.000155 0.004019 -0.000142 0.000002 0.000000 0.000000 28 C -0.000033 -0.007611 -0.000246 0.000001 0.000000 0.000000 29 C -0.001009 0.002363 -0.000307 -0.000004 0.000000 0.000000 30 C 0.000030 0.000196 -0.000002 0.000000 0.000000 0.000000 31 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 32 C -0.000001 0.000004 0.000000 0.000000 0.000000 0.000000 33 C 0.000019 -0.000254 0.000004 0.000000 0.000000 0.000000 34 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.001895 0.002317 -0.000063 -0.000022 0.000000 0.000000 42 H -0.000114 0.005829 0.005826 -0.000087 -0.000005 -0.000080 43 H 0.000001 -0.000302 0.004390 0.000578 0.004281 -0.040745 44 H 0.000000 0.000014 0.001093 0.004338 -0.039643 0.357275 45 H -0.000001 -0.000204 0.002124 -0.038220 0.357462 -0.040906 46 H 0.002744 -0.007928 -0.038251 0.352665 -0.046429 0.004574 47 H 0.359100 -0.029987 -0.000493 0.000345 0.000008 -0.000001 48 H 0.351477 -0.029156 -0.002784 0.002592 -0.000029 0.000001 7 8 9 10 11 12 1 C -0.000168 0.010664 0.009000 -0.093776 -0.019223 -0.038889 2 C 0.015989 0.010837 -0.069964 0.489589 -0.040236 -0.015541 3 C -0.049316 0.449171 -0.053808 0.042719 0.009159 0.000054 4 C -0.058141 -0.066393 0.012383 0.014511 -0.000158 0.000005 5 C -0.026208 -0.042454 -0.000247 -0.000399 0.000002 0.000000 6 C 0.525531 0.000321 0.005472 -0.000003 0.000003 0.000000 7 C 5.069381 0.479837 -0.093533 0.002493 -0.000248 0.000001 8 C 0.479837 4.739725 0.257630 -0.117634 0.002745 -0.000009 9 N -0.093533 0.257630 7.186270 0.285325 -0.077370 0.003031 10 C 0.002493 -0.117634 0.285325 4.937016 0.292969 -0.017844 11 C -0.000248 0.002745 -0.077370 0.292969 5.165443 0.205352 12 N 0.000001 -0.000009 0.003031 -0.017844 0.205352 7.206666 13 C 0.000004 -0.000145 -0.000381 -0.007162 -0.026766 0.207344 14 H 0.000001 0.000029 -0.000184 -0.000210 0.000389 -0.051371 15 C 0.000000 0.000001 0.000001 0.000651 0.001569 -0.027267 16 O 0.000000 0.000000 0.000000 -0.000007 -0.000049 0.001716 17 N 0.000000 0.000000 0.000000 -0.000086 -0.000148 0.011133 18 C 0.000000 0.000000 0.000000 0.000001 0.000012 -0.000314 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000004 20 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000027 22 C 0.000000 0.000000 0.000001 0.000069 0.006905 -0.125895 23 C 0.000000 0.000002 -0.000061 0.006076 -0.022562 0.297606 24 O 0.000000 0.000000 0.000000 0.001690 0.004960 -0.089594 25 H 0.000000 0.000000 0.000000 0.000000 -0.000122 0.002925 26 H 0.000000 0.000000 0.000000 -0.000001 -0.000083 0.000520 27 H 0.000001 0.000009 -0.003744 -0.045964 0.363994 -0.048550 28 C 0.000004 0.000496 0.004143 -0.048092 0.342319 -0.060494 29 C 0.000008 0.000237 -0.002346 -0.009821 -0.048957 0.001200 30 C 0.000000 -0.000006 -0.000130 0.000700 0.003866 0.000048 31 C 0.000000 0.000000 0.000000 0.000007 0.000329 0.000008 32 C 0.000000 -0.000001 -0.000015 -0.000169 0.005576 -0.000069 33 C 0.000000 0.000012 0.000623 0.002783 -0.033724 -0.002109 34 H 0.000000 0.000001 0.000001 0.000361 -0.011713 -0.000081 35 H 0.000000 0.000000 0.000000 0.000001 -0.000113 0.000001 36 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 38 O 0.000000 0.000000 0.000000 0.000000 -0.000039 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000002 0.000056 -0.000272 0.004611 -0.009098 0.001579 42 H -0.003448 -0.026809 0.319535 -0.032285 -0.003167 0.000028 43 H 0.347467 -0.038507 -0.006273 0.000039 0.000003 0.000000 44 H -0.039885 0.002599 -0.000110 0.000001 0.000000 0.000000 45 H 0.004602 0.001062 0.000003 0.000005 0.000000 0.000000 46 H 0.000404 0.005277 -0.000110 -0.000115 0.000001 0.000000 47 H 0.000003 -0.000058 -0.000010 -0.005006 0.001324 -0.001931 48 H -0.000003 -0.000136 -0.000070 0.003428 0.000003 0.004055 13 14 15 16 17 18 1 C 0.343921 -0.048794 -0.027674 0.002657 0.003212 -0.000120 2 C -0.026138 0.000780 0.005448 0.001548 0.000062 0.000000 3 C 0.002617 -0.000015 -0.000069 0.000001 0.000001 0.000000 4 C 0.000007 -0.000023 -0.000003 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000004 0.000001 0.000000 0.000000 0.000000 0.000000 8 C -0.000145 0.000029 0.000001 0.000000 0.000000 0.000000 9 N -0.000381 -0.000184 0.000001 0.000000 0.000000 0.000000 10 C -0.007162 -0.000210 0.000651 -0.000007 -0.000086 0.000001 11 C -0.026766 0.000389 0.001569 -0.000049 -0.000148 0.000012 12 N 0.207344 -0.051371 -0.027267 0.001716 0.011133 -0.000314 13 C 5.206767 0.357687 0.285312 -0.084396 -0.114876 0.006647 14 H 0.357687 0.599765 -0.033521 0.001220 -0.001689 -0.000218 15 C 0.285312 -0.033521 4.366637 0.559710 0.312799 -0.028057 16 O -0.084396 0.001220 0.559710 8.101827 -0.088046 -0.009634 17 N -0.114876 -0.001689 0.312799 -0.088046 7.049698 0.281253 18 C 0.006647 -0.000218 -0.028057 -0.009634 0.281253 4.992429 19 H -0.000263 0.000049 -0.000125 0.000676 -0.044519 0.379044 20 H -0.000067 -0.000005 0.002220 0.000474 -0.043050 0.376594 21 H 0.001199 -0.000040 -0.001342 0.022196 -0.036620 0.371386 22 C 0.005925 -0.001156 -0.029062 0.002731 0.204626 -0.042611 23 C -0.026652 -0.002238 -0.007775 0.000059 -0.019935 0.002257 24 O 0.001134 0.000267 0.000184 0.000000 0.002314 -0.000056 25 H 0.000330 -0.000116 0.001625 -0.000064 -0.039582 -0.002829 26 H -0.001528 0.002059 -0.001406 0.000055 -0.041825 -0.000237 27 H 0.000092 0.000907 -0.000124 0.000001 -0.000009 0.000000 28 C 0.004526 -0.000139 0.000053 0.000000 0.000019 0.000000 29 C 0.000202 0.000019 -0.000044 0.000001 0.000005 0.000000 30 C -0.000013 0.000000 -0.000002 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 33 C -0.000099 -0.000002 -0.000001 0.000000 -0.000001 0.000000 34 H -0.000016 0.000001 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H -0.000609 0.000021 -0.000051 -0.000003 0.000001 0.000000 42 H -0.000004 0.000002 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 H -0.000035 -0.000004 0.000001 -0.000001 0.000000 0.000000 47 H -0.040617 0.006170 -0.000985 0.002850 0.000063 -0.000010 48 H -0.019657 -0.003102 -0.006570 0.008220 0.000179 0.000000 19 20 21 22 23 24 1 C -0.000005 0.000006 -0.000010 0.000228 0.001365 -0.000071 2 C 0.000000 0.000000 0.000000 -0.000098 0.000095 -0.000006 3 C 0.000000 0.000000 0.000000 0.000000 0.000010 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000002 0.000000 9 N 0.000000 0.000000 0.000000 0.000001 -0.000061 0.000000 10 C 0.000000 0.000000 0.000000 0.000069 0.006076 0.001690 11 C 0.000000 -0.000001 0.000000 0.006905 -0.022562 0.004960 12 N 0.000004 0.000000 -0.000027 -0.125895 0.297606 -0.089594 13 C -0.000263 -0.000067 0.001199 0.005925 -0.026652 0.001134 14 H 0.000049 -0.000005 -0.000040 -0.001156 -0.002238 0.000267 15 C -0.000125 0.002220 -0.001342 -0.029062 -0.007775 0.000184 16 O 0.000676 0.000474 0.022196 0.002731 0.000059 0.000000 17 N -0.044519 -0.043050 -0.036620 0.204626 -0.019935 0.002314 18 C 0.379044 0.376594 0.371386 -0.042611 0.002257 -0.000056 19 H 0.573484 -0.041768 -0.025521 -0.001933 0.000075 0.000003 20 H -0.041768 0.561684 -0.021709 -0.000855 -0.000063 -0.000007 21 H -0.025521 -0.021709 0.478565 0.003818 -0.000129 0.000001 22 C -0.001933 -0.000855 0.003818 5.216991 0.341907 -0.071188 23 C 0.000075 -0.000063 -0.000129 0.341907 4.336404 0.546564 24 O 0.000003 -0.000007 0.000001 -0.071188 0.546564 8.104213 25 H -0.002082 0.006254 0.000115 0.366316 -0.018591 0.001645 26 H 0.004699 -0.000964 -0.000212 0.347828 -0.027173 0.002177 27 H 0.000000 0.000000 0.000000 0.000466 -0.004588 0.012376 28 C 0.000000 0.000000 0.000000 -0.000520 -0.004308 -0.005504 29 C 0.000000 0.000000 0.000000 -0.000030 -0.000047 -0.000236 30 C 0.000000 0.000000 0.000000 -0.000001 -0.000011 -0.000006 31 C 0.000000 0.000000 0.000000 0.000000 -0.000004 0.000011 32 C 0.000000 0.000000 0.000000 0.000001 -0.000054 -0.000055 33 C 0.000000 0.000000 0.000000 0.000030 0.002564 0.000701 34 H 0.000000 0.000000 0.000000 0.000044 -0.000070 0.006386 35 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000008 36 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000004 0.000106 -0.000004 42 H 0.000000 0.000000 0.000000 0.000000 -0.000006 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 H 0.000000 0.000000 -0.000008 -0.000017 0.000046 -0.000001 48 H 0.000000 0.000000 -0.000007 -0.000021 -0.000028 0.000001 25 26 27 28 29 30 1 C 0.000019 -0.000077 -0.000155 -0.000033 -0.001009 0.000030 2 C 0.000001 0.000002 0.004019 -0.007611 0.002363 0.000196 3 C 0.000000 0.000000 -0.000142 -0.000246 -0.000307 -0.000002 4 C 0.000000 0.000000 0.000002 0.000001 -0.000004 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000001 0.000004 0.000008 0.000000 8 C 0.000000 0.000000 0.000009 0.000496 0.000237 -0.000006 9 N 0.000000 0.000000 -0.003744 0.004143 -0.002346 -0.000130 10 C 0.000000 -0.000001 -0.045964 -0.048092 -0.009821 0.000700 11 C -0.000122 -0.000083 0.363994 0.342319 -0.048957 0.003866 12 N 0.002925 0.000520 -0.048550 -0.060494 0.001200 0.000048 13 C 0.000330 -0.001528 0.000092 0.004526 0.000202 -0.000013 14 H -0.000116 0.002059 0.000907 -0.000139 0.000019 0.000000 15 C 0.001625 -0.001406 -0.000124 0.000053 -0.000044 -0.000002 16 O -0.000064 0.000055 0.000001 0.000000 0.000001 0.000000 17 N -0.039582 -0.041825 -0.000009 0.000019 0.000005 0.000000 18 C -0.002829 -0.000237 0.000000 0.000000 0.000000 0.000000 19 H -0.002082 0.004699 0.000000 0.000000 0.000000 0.000000 20 H 0.006254 -0.000964 0.000000 0.000000 0.000000 0.000000 21 H 0.000115 -0.000212 0.000000 0.000000 0.000000 0.000000 22 C 0.366316 0.347828 0.000466 -0.000520 -0.000030 -0.000001 23 C -0.018591 -0.027173 -0.004588 -0.004308 -0.000047 -0.000011 24 O 0.001645 0.002177 0.012376 -0.005504 -0.000236 -0.000006 25 H 0.530212 -0.038045 -0.000029 0.000037 -0.000001 0.000000 26 H -0.038045 0.576265 0.000013 -0.000004 0.000000 0.000000 27 H -0.000029 0.000013 0.599199 -0.052008 0.007684 -0.000026 28 C 0.000037 -0.000004 -0.052008 4.756211 0.478909 0.004739 29 C -0.000001 0.000000 0.007684 0.478909 5.139182 0.499245 30 C 0.000000 0.000000 -0.000026 0.004739 0.499245 4.700399 31 C 0.000000 0.000000 -0.000021 -0.037717 -0.040674 0.437972 32 C 0.000000 0.000000 0.000194 -0.020683 -0.044451 -0.031141 33 C 0.000009 -0.000001 -0.010948 0.549039 -0.062317 -0.045235 34 H -0.000002 0.000000 0.008030 -0.034036 0.006193 0.000258 35 H 0.000000 0.000000 -0.000004 0.003535 0.000241 0.005609 36 O 0.000000 0.000000 0.000000 -0.000097 0.007583 -0.043019 37 C 0.000000 0.000000 0.000000 -0.000041 0.005536 -0.055903 38 O 0.000000 0.000000 0.000000 0.002122 -0.051090 0.221325 39 H 0.000000 0.000000 0.000000 -0.000005 0.000124 0.003643 40 H 0.000000 0.000000 0.000000 0.000001 -0.000104 0.003247 41 H 0.000000 0.000000 0.000131 -0.039807 0.340478 -0.034884 42 H 0.000000 0.000000 0.001775 0.002130 0.000240 -0.000022 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 H 0.000001 0.000002 -0.000029 0.000349 0.000035 -0.000027 48 H 0.000000 0.000003 0.000035 -0.000050 0.000031 0.000000 31 32 33 34 35 36 1 C 0.000000 -0.000001 0.000019 0.000000 0.000000 0.000000 2 C 0.000001 0.000004 -0.000254 -0.000002 0.000000 0.000000 3 C 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 -0.000001 0.000012 0.000001 0.000000 0.000000 9 N 0.000000 -0.000015 0.000623 0.000001 0.000000 0.000000 10 C 0.000007 -0.000169 0.002783 0.000361 0.000001 0.000000 11 C 0.000329 0.005576 -0.033724 -0.011713 -0.000113 0.000000 12 N 0.000008 -0.000069 -0.002109 -0.000081 0.000001 0.000000 13 C 0.000000 0.000003 -0.000099 -0.000016 0.000000 0.000000 14 H 0.000000 0.000000 -0.000002 0.000001 0.000000 0.000000 15 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 N 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000001 0.000030 0.000044 0.000000 0.000000 23 C -0.000004 -0.000054 0.002564 -0.000070 0.000001 0.000000 24 O 0.000011 -0.000055 0.000701 0.006386 -0.000008 0.000000 25 H 0.000000 0.000000 0.000009 -0.000002 0.000000 0.000000 26 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 27 H -0.000021 0.000194 -0.010948 0.008030 -0.000004 0.000000 28 C -0.037717 -0.020683 0.549039 -0.034036 0.003535 -0.000097 29 C -0.040674 -0.044451 -0.062317 0.006193 0.000241 0.007583 30 C 0.437972 -0.031141 -0.045235 0.000258 0.005609 -0.043019 31 C 4.688590 0.521547 -0.009026 0.003689 -0.037893 0.225873 32 C 0.521547 5.018469 0.471983 -0.043268 0.351631 -0.054607 33 C -0.009026 0.471983 5.007531 0.355556 -0.037704 0.003054 34 H 0.003689 -0.043268 0.355556 0.563181 -0.004890 -0.000039 35 H -0.037893 0.351631 -0.037704 -0.004890 0.575701 -0.001615 36 O 0.225873 -0.054607 0.003054 -0.000039 -0.001615 8.260868 37 C -0.057364 0.005421 -0.000115 0.000003 -0.000265 0.261248 38 O -0.043246 0.007022 0.000140 0.000001 -0.000047 -0.049563 39 H 0.003957 0.000158 -0.000008 0.000000 0.000004 -0.045683 40 H 0.002976 -0.000122 0.000006 0.000000 0.000001 -0.033790 41 H 0.005535 -0.000001 0.005581 -0.000130 0.000015 -0.000042 42 H -0.000011 0.000010 0.000674 0.000019 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 38 39 40 41 42 1 C 0.000000 0.000000 0.000000 0.000000 0.001895 -0.000114 2 C 0.000000 0.000000 0.000000 0.000000 0.002317 0.005829 3 C 0.000000 0.000000 0.000000 0.000000 -0.000063 0.005826 4 C 0.000000 0.000000 0.000000 0.000000 -0.000022 -0.000087 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000005 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000080 7 C 0.000000 0.000000 0.000000 0.000000 0.000002 -0.003448 8 C 0.000000 0.000000 0.000000 0.000000 0.000056 -0.026809 9 N 0.000000 0.000000 0.000000 0.000000 -0.000272 0.319535 10 C 0.000000 0.000000 0.000000 0.000000 0.004611 -0.032285 11 C 0.000002 -0.000039 0.000000 0.000000 -0.009098 -0.003167 12 N 0.000000 0.000000 0.000000 0.000000 0.001579 0.000028 13 C 0.000000 0.000000 0.000000 0.000000 -0.000609 -0.000004 14 H 0.000000 0.000000 0.000000 0.000000 0.000021 0.000002 15 C 0.000000 0.000000 0.000000 0.000000 -0.000051 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000000 17 N 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000004 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000106 -0.000006 24 O 0.000000 0.000000 0.000000 0.000000 -0.000004 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000131 0.001775 28 C -0.000041 0.002122 -0.000005 0.000001 -0.039807 0.002130 29 C 0.005536 -0.051090 0.000124 -0.000104 0.340478 0.000240 30 C -0.055903 0.221325 0.003643 0.003247 -0.034884 -0.000022 31 C -0.057364 -0.043246 0.003957 0.002976 0.005535 -0.000011 32 C 0.005421 0.007022 0.000158 -0.000122 -0.000001 0.000010 33 C -0.000115 0.000140 -0.000008 0.000006 0.005581 0.000674 34 H 0.000003 0.000001 0.000000 0.000000 -0.000130 0.000019 35 H -0.000265 -0.000047 0.000004 0.000001 0.000015 0.000000 36 O 0.261248 -0.049563 -0.045683 -0.033790 -0.000042 0.000000 37 C 4.656320 0.263650 0.360414 0.369662 -0.000270 0.000000 38 O 0.263650 8.262339 -0.045623 -0.034175 -0.001154 0.000000 39 H 0.360414 -0.045623 0.633391 -0.065143 0.000004 0.000000 40 H 0.369662 -0.034175 -0.065143 0.592077 0.000002 0.000000 41 H -0.000270 -0.001154 0.000004 0.000002 0.566975 -0.000022 42 H 0.000000 0.000000 0.000000 0.000000 -0.000022 0.400537 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.002627 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000004 47 H 0.000000 -0.000001 0.000000 0.000000 0.001835 0.000003 48 H 0.000000 0.000000 0.000000 0.000000 0.000028 0.000003 43 44 45 46 47 48 1 C 0.000001 0.000000 -0.000001 0.002744 0.359100 0.351477 2 C -0.000302 0.000014 -0.000204 -0.007928 -0.029987 -0.029156 3 C 0.004390 0.001093 0.002124 -0.038251 -0.000493 -0.002784 4 C 0.000578 0.004338 -0.038220 0.352665 0.000345 0.002592 5 C 0.004281 -0.039643 0.357462 -0.046429 0.000008 -0.000029 6 C -0.040745 0.357275 -0.040906 0.004574 -0.000001 0.000001 7 C 0.347467 -0.039885 0.004602 0.000404 0.000003 -0.000003 8 C -0.038507 0.002599 0.001062 0.005277 -0.000058 -0.000136 9 N -0.006273 -0.000110 0.000003 -0.000110 -0.000010 -0.000070 10 C 0.000039 0.000001 0.000005 -0.000115 -0.005006 0.003428 11 C 0.000003 0.000000 0.000000 0.000001 0.001324 0.000003 12 N 0.000000 0.000000 0.000000 0.000000 -0.001931 0.004055 13 C 0.000000 0.000000 0.000000 -0.000035 -0.040617 -0.019657 14 H 0.000000 0.000000 0.000000 -0.000004 0.006170 -0.003102 15 C 0.000000 0.000000 0.000000 0.000001 -0.000985 -0.006570 16 O 0.000000 0.000000 0.000000 -0.000001 0.002850 0.008220 17 N 0.000000 0.000000 0.000000 0.000000 0.000063 0.000179 18 C 0.000000 0.000000 0.000000 0.000000 -0.000010 0.000000 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 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 -0.000008 -0.000007 22 C 0.000000 0.000000 0.000000 0.000000 -0.000017 -0.000021 23 C 0.000000 0.000000 0.000000 0.000000 0.000046 -0.000028 24 O 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000001 25 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000003 27 H 0.000000 0.000000 0.000000 0.000000 -0.000029 0.000035 28 C 0.000000 0.000000 0.000000 0.000000 0.000349 -0.000050 29 C 0.000000 0.000000 0.000000 0.000000 0.000035 0.000031 30 C 0.000000 0.000000 0.000000 0.000000 -0.000027 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 O 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 -0.000001 0.001835 0.000028 42 H 0.002627 -0.000001 0.000000 0.000004 0.000003 0.000003 43 H 0.609050 -0.005420 -0.000174 0.000018 0.000000 0.000000 44 H -0.005420 0.601595 -0.005287 -0.000182 0.000000 0.000000 45 H -0.000174 -0.005287 0.602443 -0.005077 0.000000 0.000001 46 H 0.000018 -0.000182 -0.005077 0.602585 -0.000117 0.001627 47 H 0.000000 0.000000 0.000000 -0.000117 0.570965 -0.033175 48 H 0.000000 0.000000 0.000001 0.001627 -0.033175 0.545520 Mulliken charges: 1 1 C -0.349965 2 C 0.034533 3 C 0.062593 4 C -0.205481 5 C -0.143775 6 C -0.147121 7 C -0.174775 8 C 0.331444 9 N -0.774793 10 C 0.293534 11 C -0.113150 12 N -0.463293 13 C -0.074292 14 H 0.173459 15 C 0.627863 16 O -0.523740 17 N -0.434977 18 C -0.325536 19 H 0.158182 20 H 0.161256 21 H 0.208345 22 C -0.224500 23 C 0.599156 24 O -0.517890 25 H 0.191976 26 H 0.177934 27 H 0.167412 28 C 0.162765 29 C -0.228079 30 C 0.329154 31 C 0.335460 32 C -0.187385 33 C -0.198765 34 H 0.150524 35 H 0.145797 36 O -0.530170 37 C 0.191701 38 O -0.531662 39 H 0.154766 40 H 0.165364 41 H 0.155259 42 H 0.326818 43 H 0.122967 44 H 0.123613 45 H 0.122168 46 H 0.128349 47 H 0.169372 48 H 0.177585 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003008 2 C 0.034533 3 C 0.062593 4 C -0.077132 5 C -0.021606 6 C -0.023508 7 C -0.051808 8 C 0.331444 9 N -0.447976 10 C 0.293534 11 C 0.054262 12 N -0.463293 13 C 0.099168 15 C 0.627863 16 O -0.523740 17 N -0.434977 18 C 0.202246 22 C 0.145410 23 C 0.599156 24 O -0.517890 28 C 0.162765 29 C -0.072821 30 C 0.329154 31 C 0.335460 32 C -0.041588 33 C -0.048241 36 O -0.530170 37 C 0.511831 38 O -0.531662 APT charges: 1 1 C 0.146958 2 C -0.118160 3 C 0.037872 4 C 0.046808 5 C -0.075863 6 C -0.060721 7 C 0.028699 8 C 0.123922 9 N -0.515386 10 C 0.153408 11 C 0.584724 12 N -0.812802 13 C 0.276112 14 H -0.077658 15 C 0.955378 16 O -0.761555 17 N -0.738131 18 C 0.326118 19 H -0.051303 20 H -0.035674 21 H 0.065787 22 C 0.250838 23 C 0.979007 24 O -0.777041 25 H 0.001392 26 H -0.055432 27 H -0.050874 28 C -0.118229 29 C -0.075266 30 C 0.395082 31 C 0.489875 32 C -0.032815 33 C -0.068429 34 H 0.057437 35 H 0.040848 36 O -0.830261 37 C 0.912764 38 O -0.783733 39 H -0.093104 40 H -0.064579 41 H 0.074469 42 H 0.223089 43 H 0.015688 44 H 0.006742 45 H 0.002697 46 H 0.026371 47 H -0.032554 48 H 0.007480 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121884 2 C -0.118160 3 C 0.037872 4 C 0.073178 5 C -0.073166 6 C -0.053979 7 C 0.044387 8 C 0.123922 9 N -0.292297 10 C 0.153408 11 C 0.533850 12 N -0.812802 13 C 0.198454 15 C 0.955378 16 O -0.761555 17 N -0.738131 18 C 0.304927 22 C 0.196798 23 C 0.979007 24 O -0.777041 28 C -0.118229 29 C -0.000797 30 C 0.395082 31 C 0.489875 32 C 0.008033 33 C -0.010991 36 O -0.830261 37 C 0.755081 38 O -0.783733 Electronic spatial extent (au): = 11523.0684 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2034 Y= -0.3751 Z= -1.2628 Tot= 1.7843 Quadrupole moment (field-independent basis, Debye-Ang): XX= -161.1588 YY= -150.6150 ZZ= -165.8553 XY= -7.0700 XZ= -9.9836 YZ= -4.7465 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9491 YY= 8.5947 ZZ= -6.6456 XY= -7.0700 XZ= -9.9836 YZ= -4.7465 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.5823 YYY= 20.2325 ZZZ= 0.2479 XYY= -69.1938 XXY= -1.2115 XXZ= 44.6119 XZZ= -8.7896 YZZ= -48.6984 YYZ= -18.5688 XYZ= 21.7693 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7124.9957 YYYY= -5987.9894 ZZZZ= -1619.2973 XXXY= -104.4246 XXXZ= -22.3323 YYYX= -144.7057 YYYZ= -275.1368 ZZZX= -81.7831 ZZZY= -21.2496 XXYY= -2068.7225 XXZZ= -1436.1235 YYZZ= -1279.7874 XXYZ= 32.6251 YYXZ= -164.2161 ZZXY= 90.2920 N-N= 2.728952140308D+03 E-N=-8.517987669297D+03 KE= 1.302836864265D+03 Exact polarizability: 304.249 -5.812 245.792 28.677 13.686 213.812 Approx polarizability: 430.677 11.758 346.091 78.930 37.360 397.648 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 --- -0.1522 -0.0017 -0.0007 0.0116 3.9343 9.5012 Low frequencies --- 15.4355 23.2077 37.0784 Diagonal vibrational polarizability: 111.8596050 100.2195975 54.1702196 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 -- 15.4254 23.2001 37.0554 Red. masses -- 5.7861 6.0622 6.0696 Frc consts -- 0.0008 0.0019 0.0049 IR Inten -- 0.7793 0.1281 0.0652 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.03 -0.03 0.03 -0.01 -0.02 -0.04 0.07 2 6 0.01 0.03 -0.01 -0.04 0.01 0.01 -0.01 -0.04 0.08 3 6 0.00 0.01 -0.01 -0.06 -0.02 0.03 0.02 0.03 0.03 4 6 0.01 0.01 -0.02 -0.06 -0.05 0.05 0.04 0.09 -0.02 5 6 -0.01 -0.02 -0.01 -0.08 -0.08 0.08 0.09 0.17 -0.07 6 6 -0.03 -0.05 0.02 -0.09 -0.09 0.08 0.11 0.19 -0.09 7 6 -0.04 -0.05 0.03 -0.08 -0.06 0.06 0.09 0.12 -0.04 8 6 -0.03 -0.02 0.02 -0.07 -0.02 0.04 0.05 0.04 0.02 9 7 -0.03 -0.01 0.03 -0.05 0.00 0.02 0.02 -0.02 0.06 10 6 -0.01 0.01 0.01 -0.04 0.03 0.00 -0.01 -0.06 0.09 11 6 -0.01 0.02 0.01 -0.04 0.03 0.00 0.00 -0.06 0.07 12 7 -0.02 0.00 0.05 -0.03 0.03 0.01 -0.01 -0.05 0.06 13 6 0.01 0.03 -0.03 -0.01 0.04 -0.03 0.02 -0.04 0.03 14 1 -0.01 -0.01 -0.08 0.01 -0.01 -0.05 0.05 -0.11 0.01 15 6 0.06 0.08 -0.04 0.04 0.09 -0.06 0.06 0.04 -0.03 16 8 0.16 0.16 -0.11 0.08 0.14 -0.10 0.11 0.11 -0.08 17 7 0.01 0.02 0.05 0.03 0.09 -0.03 0.06 0.03 -0.03 18 6 0.05 0.05 0.06 0.07 0.14 -0.06 0.12 0.12 -0.09 19 1 0.00 0.02 0.01 0.08 0.12 -0.10 0.15 0.07 -0.16 20 1 0.07 0.05 0.16 0.07 0.18 -0.01 0.11 0.17 -0.05 21 1 0.13 0.11 0.01 0.11 0.18 -0.08 0.15 0.17 -0.11 22 6 -0.11 -0.05 0.11 -0.03 0.04 0.00 0.01 -0.04 0.01 23 6 -0.08 -0.04 0.10 -0.04 0.04 0.01 0.01 -0.05 0.04 24 8 -0.10 -0.06 0.13 -0.05 0.03 0.02 0.01 -0.06 0.04 25 1 -0.11 -0.12 0.23 -0.03 0.03 0.05 0.01 -0.06 0.06 26 1 -0.24 -0.06 0.05 -0.07 0.02 -0.04 -0.04 -0.07 -0.04 27 1 -0.01 0.04 0.01 -0.05 0.03 0.00 0.02 -0.06 0.07 28 6 0.01 0.00 -0.02 -0.03 0.02 0.01 -0.03 -0.06 0.04 29 6 -0.09 0.07 0.01 0.07 -0.06 -0.03 -0.03 -0.12 0.02 30 6 -0.06 0.04 -0.01 0.10 -0.09 -0.03 -0.07 -0.09 -0.01 31 6 0.08 -0.07 -0.07 0.03 -0.03 0.00 -0.11 -0.02 -0.02 32 6 0.18 -0.15 -0.10 -0.07 0.06 0.03 -0.11 0.04 0.00 33 6 0.14 -0.11 -0.07 -0.10 0.08 0.03 -0.06 0.01 0.03 34 1 0.21 -0.16 -0.09 -0.17 0.14 0.06 -0.06 0.06 0.05 35 1 0.28 -0.23 -0.14 -0.12 0.10 0.05 -0.13 0.10 -0.02 36 8 0.09 -0.09 -0.08 0.08 -0.07 -0.02 -0.15 -0.01 -0.06 37 6 -0.06 0.01 -0.05 0.20 -0.18 -0.04 -0.13 -0.08 -0.06 38 8 -0.14 0.09 0.01 0.20 -0.17 -0.06 -0.08 -0.14 -0.03 39 1 -0.14 -0.02 -0.16 0.24 -0.24 0.06 -0.11 -0.06 -0.03 40 1 -0.03 0.05 0.03 0.25 -0.20 -0.15 -0.18 -0.11 -0.10 41 1 -0.20 0.16 0.06 0.13 -0.11 -0.05 0.00 -0.17 0.03 42 1 -0.06 -0.04 0.07 -0.06 0.00 0.02 0.05 -0.01 0.04 43 1 -0.06 -0.07 0.05 -0.09 -0.06 0.07 0.11 0.13 -0.05 44 1 -0.05 -0.07 0.03 -0.11 -0.11 0.11 0.14 0.25 -0.13 45 1 0.00 -0.02 -0.02 -0.09 -0.10 0.10 0.11 0.23 -0.11 46 1 0.03 0.03 -0.04 -0.06 -0.04 0.05 0.03 0.09 -0.01 47 1 0.06 0.09 0.00 -0.04 0.05 -0.01 -0.05 -0.04 0.05 48 1 0.05 0.07 -0.08 -0.02 0.03 -0.01 -0.03 -0.05 0.09 4 5 6 A A A Frequencies -- 44.7458 58.5020 77.0193 Red. masses -- 4.7942 4.0401 2.6696 Frc consts -- 0.0057 0.0081 0.0093 IR Inten -- 1.5000 0.1525 8.1573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.05 -0.11 -0.13 0.07 -0.01 -0.02 0.01 2 6 -0.03 -0.02 0.03 -0.06 -0.08 0.04 -0.01 -0.03 0.02 3 6 -0.03 -0.01 0.00 -0.05 -0.06 0.04 -0.01 -0.02 0.01 4 6 -0.01 -0.01 -0.02 -0.10 -0.13 0.14 -0.01 -0.01 0.02 5 6 0.00 0.00 -0.07 -0.07 -0.07 0.10 0.00 0.01 0.00 6 6 -0.02 0.02 -0.08 0.01 0.06 -0.02 0.02 0.02 -0.02 7 6 -0.03 0.02 -0.06 0.07 0.13 -0.11 0.02 0.02 -0.01 8 6 -0.04 0.01 -0.02 0.03 0.07 -0.07 0.00 0.00 0.00 9 7 -0.05 0.01 0.01 0.06 0.10 -0.13 0.00 -0.01 0.00 10 6 -0.04 -0.01 0.03 0.00 0.01 -0.06 0.00 -0.02 0.01 11 6 -0.05 0.01 0.05 0.00 0.00 -0.05 0.00 0.00 0.00 12 7 -0.02 0.02 0.03 -0.01 -0.02 -0.02 0.02 0.01 -0.02 13 6 -0.01 0.00 0.05 -0.02 -0.06 0.03 0.01 -0.01 -0.01 14 1 0.00 0.00 0.06 0.06 -0.09 0.07 0.04 -0.02 0.00 15 6 -0.02 -0.01 0.04 0.02 -0.01 -0.01 0.02 0.01 -0.02 16 8 -0.10 -0.09 0.11 0.05 0.03 -0.04 0.05 0.04 -0.04 17 7 0.07 0.11 -0.07 0.01 0.00 0.01 -0.01 -0.04 0.01 18 6 0.08 0.16 -0.12 0.07 0.06 -0.03 -0.03 -0.07 0.04 19 1 0.19 0.16 -0.12 0.10 0.03 -0.07 -0.05 -0.05 0.07 20 1 0.05 0.23 -0.20 0.06 0.12 0.01 -0.02 -0.09 0.04 21 1 0.02 0.12 -0.09 0.11 0.09 -0.05 -0.03 -0.08 0.05 22 6 0.15 0.13 -0.10 -0.04 -0.03 0.03 -0.01 -0.02 0.01 23 6 0.03 0.06 -0.02 -0.02 -0.01 0.00 0.03 0.01 -0.03 24 8 0.02 0.06 0.00 -0.03 0.00 0.00 0.06 0.03 -0.07 25 1 0.15 0.27 -0.21 -0.05 -0.07 0.09 -0.01 -0.06 0.03 26 1 0.32 0.08 -0.09 -0.11 -0.02 0.01 -0.05 0.02 0.03 27 1 -0.05 0.00 0.05 -0.02 0.01 -0.05 0.01 -0.02 0.00 28 6 -0.04 0.01 0.05 0.02 -0.01 -0.04 -0.02 0.02 0.00 29 6 -0.09 0.04 0.06 0.02 0.02 -0.03 -0.06 0.05 0.02 30 6 -0.04 0.00 0.04 0.02 0.02 0.00 -0.06 0.05 0.02 31 6 0.06 -0.09 0.00 0.02 0.00 0.02 -0.03 0.02 0.01 32 6 0.10 -0.12 -0.01 0.02 -0.04 0.01 -0.01 0.01 0.01 33 6 0.04 -0.07 0.01 0.02 -0.04 -0.02 -0.01 0.00 0.00 34 1 0.08 -0.10 0.00 0.01 -0.06 -0.03 0.02 -0.03 -0.01 35 1 0.17 -0.18 -0.04 0.03 -0.06 0.02 0.01 -0.01 0.00 36 8 0.10 -0.13 -0.02 0.03 0.01 0.05 -0.05 0.04 0.01 37 6 0.03 -0.10 0.00 0.00 0.08 0.05 0.16 -0.19 -0.02 38 8 -0.07 0.02 0.05 0.02 0.06 0.02 -0.09 0.10 0.04 39 1 -0.03 -0.19 -0.04 0.00 0.14 0.01 0.14 -0.59 0.21 40 1 0.12 -0.07 0.01 -0.04 0.09 0.11 0.51 -0.19 -0.30 41 1 -0.16 0.10 0.09 0.02 0.03 -0.04 -0.08 0.07 0.03 42 1 -0.06 0.02 0.00 0.12 0.18 -0.22 0.02 0.01 -0.02 43 1 -0.04 0.04 -0.07 0.13 0.24 -0.21 0.03 0.03 -0.03 44 1 -0.01 0.04 -0.12 0.04 0.11 -0.05 0.03 0.04 -0.03 45 1 0.01 0.00 -0.08 -0.11 -0.13 0.18 0.00 0.01 0.00 46 1 0.00 -0.03 -0.01 -0.17 -0.23 0.23 -0.02 -0.03 0.03 47 1 -0.04 -0.03 0.04 -0.19 -0.18 0.00 -0.04 -0.02 0.00 48 1 -0.02 -0.04 0.07 -0.13 -0.17 0.18 -0.01 -0.04 0.03 7 8 9 A A A Frequencies -- 90.4609 113.7331 117.0003 Red. masses -- 5.5428 2.5653 5.2883 Frc consts -- 0.0267 0.0196 0.0427 IR Inten -- 4.2051 2.1395 0.2290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.04 0.00 0.00 -0.03 -0.04 -0.08 -0.03 2 6 -0.04 -0.03 0.05 -0.02 -0.02 -0.01 -0.06 -0.07 -0.04 3 6 -0.03 -0.03 0.03 -0.02 0.00 0.00 -0.06 -0.02 0.00 4 6 -0.01 -0.02 0.00 -0.04 0.01 0.03 -0.07 0.14 -0.03 5 6 0.00 0.01 -0.05 -0.03 0.03 0.05 -0.02 0.22 0.01 6 6 -0.01 0.03 -0.07 0.01 0.05 0.03 0.02 0.12 0.10 7 6 -0.03 0.01 -0.03 0.03 0.03 0.01 0.02 -0.04 0.14 8 6 -0.04 -0.02 0.02 0.01 0.01 0.00 -0.03 -0.08 0.07 9 7 -0.05 -0.02 0.04 0.01 0.00 -0.02 -0.02 -0.14 0.05 10 6 -0.04 -0.02 0.05 -0.01 -0.01 -0.02 -0.04 -0.09 -0.04 11 6 -0.03 0.00 0.04 -0.01 -0.01 -0.01 -0.03 -0.02 -0.09 12 7 0.00 0.03 0.00 0.02 0.02 -0.04 0.00 -0.01 -0.07 13 6 0.02 0.01 0.01 0.03 0.01 -0.05 0.00 -0.05 -0.03 14 1 0.06 -0.04 0.01 0.05 -0.01 -0.05 0.02 -0.03 0.00 15 6 0.04 0.05 -0.03 0.05 0.02 -0.03 0.04 -0.07 0.02 16 8 0.10 0.15 -0.10 0.06 0.02 -0.04 0.07 -0.14 0.04 17 7 -0.03 -0.06 0.04 0.02 -0.02 0.00 0.06 0.01 0.05 18 6 -0.09 -0.14 0.10 -0.04 -0.12 0.07 0.15 0.06 0.08 19 1 -0.08 -0.07 0.21 0.17 0.04 0.32 0.14 0.03 0.04 20 1 -0.08 -0.18 0.00 -0.09 -0.07 -0.25 0.15 0.10 0.19 21 1 -0.15 -0.23 0.15 -0.24 -0.39 0.22 0.24 0.07 0.03 22 6 0.01 0.03 0.00 0.15 0.10 -0.08 -0.02 0.01 0.08 23 6 0.08 0.08 -0.09 -0.02 0.01 0.01 -0.01 0.03 -0.02 24 8 0.19 0.16 -0.21 -0.13 -0.05 0.12 -0.03 0.09 -0.04 25 1 0.01 -0.03 -0.01 0.16 0.30 -0.26 -0.02 -0.04 0.16 26 1 -0.02 0.11 0.06 0.42 0.04 -0.02 -0.11 0.04 0.07 27 1 -0.02 -0.02 0.03 -0.02 -0.02 -0.02 0.00 0.00 -0.09 28 6 -0.05 0.02 0.05 -0.02 0.00 0.00 -0.06 0.01 -0.10 29 6 -0.05 0.01 0.04 -0.02 0.00 0.00 -0.03 0.05 -0.09 30 6 0.00 -0.03 0.03 -0.01 0.00 0.00 0.00 0.04 -0.04 31 6 0.03 -0.06 0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.01 32 6 0.01 -0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.02 33 6 -0.04 0.01 0.04 -0.02 0.00 0.00 -0.08 -0.02 -0.07 34 1 -0.04 0.02 0.04 -0.03 0.00 0.00 -0.10 -0.05 -0.08 35 1 0.04 -0.06 0.01 -0.02 -0.01 0.00 -0.05 -0.07 0.01 36 8 0.12 -0.14 -0.01 0.00 -0.02 0.00 0.07 -0.03 0.04 37 6 -0.10 0.08 0.03 -0.01 -0.01 0.00 0.06 0.06 0.03 38 8 0.04 -0.08 0.01 0.00 -0.01 0.00 0.06 0.07 -0.02 39 1 -0.13 0.36 -0.19 -0.01 0.01 -0.01 0.06 0.10 0.01 40 1 -0.33 0.11 0.27 -0.02 0.00 0.01 0.06 0.09 0.10 41 1 -0.06 0.02 0.05 -0.02 0.00 0.00 -0.02 0.08 -0.12 42 1 -0.05 0.01 0.01 0.03 0.00 -0.02 0.02 -0.14 0.03 43 1 -0.04 0.02 -0.04 0.06 0.04 0.00 0.07 -0.10 0.20 44 1 0.00 0.05 -0.11 0.02 0.07 0.04 0.06 0.17 0.13 45 1 0.02 0.03 -0.08 -0.04 0.04 0.06 -0.01 0.34 -0.04 46 1 0.00 -0.03 0.01 -0.07 0.00 0.04 -0.12 0.21 -0.11 47 1 -0.08 -0.01 0.02 -0.03 0.01 -0.03 -0.06 -0.09 -0.05 48 1 -0.03 -0.04 0.07 0.01 -0.02 -0.02 -0.03 -0.11 0.00 10 11 12 A A A Frequencies -- 132.1015 137.5342 160.9754 Red. masses -- 1.5299 6.1478 4.9949 Frc consts -- 0.0157 0.0685 0.0763 IR Inten -- 0.8860 3.2834 0.9531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.06 0.06 -0.11 0.04 0.01 -0.04 2 6 0.01 0.02 -0.01 0.03 0.08 -0.15 0.04 0.00 -0.03 3 6 0.01 0.02 -0.02 0.03 0.12 -0.14 0.05 0.01 -0.03 4 6 0.01 0.02 -0.03 -0.05 0.09 -0.02 0.02 -0.02 0.01 5 6 0.00 0.00 -0.01 -0.09 0.00 0.15 0.01 -0.04 0.05 6 6 -0.01 -0.02 0.01 -0.05 -0.03 0.18 0.04 -0.02 0.03 7 6 -0.01 -0.02 0.02 0.05 0.04 0.03 0.07 0.02 -0.02 8 6 0.00 0.00 0.00 0.06 0.11 -0.12 0.06 0.02 -0.04 9 7 0.00 0.01 -0.01 0.07 0.10 -0.16 0.05 0.00 -0.03 10 6 0.00 0.01 -0.01 0.02 0.05 -0.12 0.03 -0.02 -0.02 11 6 0.00 0.00 0.00 -0.04 -0.04 0.01 0.02 0.00 0.00 12 7 -0.02 -0.02 0.02 -0.04 -0.02 0.02 0.07 0.04 -0.08 13 6 -0.03 -0.02 0.03 0.00 0.01 -0.05 0.03 0.02 -0.03 14 1 -0.05 0.00 0.03 -0.07 0.01 -0.11 0.02 0.07 0.00 15 6 -0.03 -0.02 0.03 0.04 -0.01 0.00 -0.02 -0.05 -0.01 16 8 0.00 0.04 -0.01 0.07 -0.07 0.01 -0.04 -0.06 0.00 17 7 -0.07 -0.07 0.06 0.05 0.04 0.02 -0.03 -0.06 0.01 18 6 0.04 0.07 -0.02 0.07 0.01 0.08 0.06 0.04 -0.05 19 1 0.57 0.19 0.17 -0.07 -0.02 0.04 0.35 0.09 0.04 20 1 -0.10 0.38 -0.47 0.11 -0.05 0.25 -0.03 0.23 -0.28 21 1 -0.25 -0.26 0.18 0.20 0.08 0.01 -0.09 -0.14 0.05 22 6 -0.01 -0.01 0.02 0.02 0.04 0.03 -0.10 -0.09 0.03 23 6 0.00 0.00 0.00 0.02 0.05 -0.03 0.00 -0.04 -0.02 24 8 0.03 0.02 -0.04 0.05 0.13 -0.10 -0.01 -0.08 0.02 25 1 -0.01 0.01 -0.03 0.01 0.02 0.08 -0.10 -0.20 0.13 26 1 0.04 0.01 0.07 -0.03 0.06 0.03 -0.24 -0.05 0.02 27 1 0.00 0.01 0.00 -0.14 -0.05 0.01 0.01 -0.08 0.00 28 6 0.02 -0.02 -0.02 0.00 -0.07 0.07 -0.08 0.10 0.08 29 6 0.02 -0.02 -0.02 -0.02 -0.09 0.07 -0.12 0.11 0.09 30 6 0.01 -0.01 -0.01 -0.04 -0.09 0.05 -0.10 0.08 0.06 31 6 0.00 0.00 0.00 -0.04 -0.08 0.04 -0.02 0.03 0.01 32 6 0.01 -0.02 -0.01 0.00 -0.07 0.04 -0.10 0.13 0.05 33 6 0.02 -0.03 -0.01 0.01 -0.07 0.06 -0.13 0.16 0.08 34 1 0.02 -0.03 -0.02 0.02 -0.07 0.06 -0.13 0.19 0.10 35 1 0.01 -0.01 0.00 0.00 -0.06 0.02 -0.08 0.13 0.03 36 8 -0.03 0.03 0.01 -0.08 -0.06 0.02 0.19 -0.16 -0.08 37 6 0.01 0.00 0.01 -0.09 -0.09 0.02 -0.02 -0.03 -0.05 38 8 0.00 0.01 0.00 -0.10 -0.09 0.05 -0.05 0.00 0.02 39 1 0.02 -0.02 0.04 -0.10 -0.11 0.02 -0.11 0.03 -0.21 40 1 0.03 0.00 -0.02 -0.09 -0.10 0.00 -0.07 0.01 0.09 41 1 0.02 -0.02 -0.02 -0.03 -0.10 0.09 -0.12 0.10 0.10 42 1 -0.01 -0.01 0.01 0.05 0.00 -0.05 0.07 -0.01 -0.03 43 1 -0.03 -0.04 0.03 0.09 0.01 0.06 0.09 0.03 -0.02 44 1 -0.02 -0.04 0.03 -0.08 -0.12 0.31 0.04 -0.03 0.05 45 1 0.01 0.00 -0.01 -0.15 -0.07 0.26 -0.01 -0.07 0.10 46 1 0.02 0.04 -0.04 -0.10 0.11 -0.04 0.00 -0.04 0.03 47 1 0.02 -0.03 0.01 0.13 0.04 -0.08 0.05 0.02 -0.04 48 1 -0.02 0.01 0.00 0.07 0.07 -0.16 0.05 0.01 -0.05 13 14 15 A A A Frequencies -- 183.5610 200.5021 212.2125 Red. masses -- 2.8525 2.5497 5.3768 Frc consts -- 0.0566 0.0604 0.1427 IR Inten -- 1.2202 3.7811 1.7417 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 -0.10 -0.10 -0.09 0.06 0.05 0.03 0.06 2 6 0.00 0.01 0.00 -0.02 -0.02 0.03 0.01 0.01 0.04 3 6 -0.03 -0.05 0.06 0.00 0.01 0.00 0.04 0.07 -0.03 4 6 -0.05 -0.09 0.10 0.03 0.04 -0.04 0.04 0.04 -0.03 5 6 -0.02 -0.03 0.04 0.02 0.02 -0.04 0.00 -0.04 0.03 6 6 0.04 0.09 -0.08 -0.02 -0.04 0.02 -0.03 -0.06 0.04 7 6 0.03 0.07 -0.06 -0.03 -0.04 0.04 0.00 0.03 -0.01 8 6 -0.03 -0.03 0.04 0.00 0.01 0.00 0.03 0.08 -0.05 9 7 -0.04 -0.06 0.08 0.01 0.04 -0.03 0.02 0.08 -0.03 10 6 -0.01 0.00 0.02 0.01 0.01 0.00 -0.02 -0.01 0.06 11 6 -0.01 0.00 0.01 0.01 0.01 0.00 -0.02 -0.02 0.02 12 7 -0.02 0.00 0.01 0.02 0.04 -0.05 -0.06 -0.09 0.19 13 6 0.02 0.05 -0.08 0.02 -0.01 -0.01 0.01 -0.03 0.06 14 1 -0.07 0.06 -0.14 0.11 -0.06 0.03 -0.02 -0.11 -0.03 15 6 0.01 0.01 -0.04 0.03 0.02 -0.05 0.04 0.05 0.00 16 8 -0.03 -0.09 0.02 -0.02 -0.05 0.00 -0.02 0.03 0.03 17 7 0.04 0.08 -0.05 0.10 0.14 -0.11 0.12 0.14 -0.10 18 6 0.03 0.01 0.05 0.01 -0.04 0.06 -0.05 -0.06 0.00 19 1 0.20 0.14 0.26 0.10 0.14 0.35 -0.03 0.08 0.23 20 1 -0.01 0.07 -0.18 -0.02 -0.08 -0.21 -0.05 -0.16 -0.25 21 1 -0.10 -0.24 0.16 -0.15 -0.34 0.19 -0.22 -0.25 0.12 22 6 -0.07 -0.02 0.02 -0.09 -0.01 0.00 0.01 -0.04 -0.01 23 6 -0.01 0.01 0.00 -0.01 0.01 -0.02 0.03 -0.06 0.08 24 8 0.02 0.02 -0.03 -0.03 -0.01 0.00 0.13 -0.06 0.02 25 1 -0.08 -0.12 0.16 -0.10 -0.17 0.22 0.01 -0.10 0.11 26 1 -0.25 -0.02 -0.05 -0.36 -0.03 -0.12 -0.11 -0.13 -0.13 27 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.05 0.12 0.02 28 6 0.00 -0.01 0.00 0.03 0.01 0.05 -0.08 -0.04 -0.14 29 6 0.01 -0.02 0.00 0.02 0.00 0.04 -0.06 -0.01 -0.15 30 6 0.01 -0.02 0.00 0.02 -0.01 0.02 -0.05 0.03 -0.08 31 6 0.00 -0.01 0.00 0.02 0.01 0.01 -0.06 -0.04 -0.02 32 6 0.02 -0.03 0.00 0.05 0.01 0.01 -0.14 -0.03 -0.02 33 6 0.02 -0.03 -0.01 0.05 0.01 0.03 -0.15 -0.03 -0.09 34 1 0.03 -0.04 -0.01 0.07 0.01 0.03 -0.21 -0.05 -0.10 35 1 0.02 -0.03 0.00 0.06 0.01 -0.01 -0.17 -0.04 0.01 36 8 -0.04 0.02 0.01 -0.03 0.03 -0.02 0.06 -0.09 0.06 37 6 -0.01 0.00 0.01 -0.02 -0.01 -0.01 0.07 0.05 0.05 38 8 0.01 -0.02 0.00 -0.01 -0.04 0.01 0.02 0.12 -0.03 39 1 0.01 0.00 0.03 -0.01 -0.02 0.00 0.05 0.05 0.03 40 1 -0.01 -0.01 -0.01 -0.04 -0.03 -0.04 0.12 0.10 0.13 41 1 0.01 -0.01 -0.01 0.02 -0.02 0.06 -0.04 0.01 -0.18 42 1 -0.01 0.01 0.00 0.01 0.02 -0.01 -0.04 -0.05 0.11 43 1 0.06 0.14 -0.13 -0.06 -0.08 0.07 -0.02 0.02 0.00 44 1 0.08 0.18 -0.16 -0.04 -0.08 0.04 -0.06 -0.13 0.09 45 1 -0.03 -0.05 0.05 0.04 0.05 -0.08 -0.01 -0.09 0.06 46 1 -0.08 -0.15 0.16 0.06 0.07 -0.07 0.06 0.04 -0.03 47 1 0.20 0.30 0.03 -0.22 -0.17 -0.06 0.11 0.06 0.10 48 1 0.18 0.18 -0.29 -0.16 -0.13 0.22 0.08 0.05 -0.02 16 17 18 A A A Frequencies -- 235.8496 240.5911 255.1158 Red. masses -- 6.2493 6.2635 5.5728 Frc consts -- 0.2048 0.2136 0.2137 IR Inten -- 0.2623 2.1420 2.2688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.01 -0.07 0.02 0.01 -0.03 0.08 0.03 2 6 0.03 0.03 0.03 0.07 0.04 0.08 -0.04 0.04 0.13 3 6 0.03 -0.01 0.07 0.13 0.08 0.06 -0.03 0.08 0.08 4 6 0.08 -0.04 0.03 0.20 -0.04 0.03 0.02 0.06 0.02 5 6 0.08 -0.03 -0.03 0.15 -0.13 0.01 -0.03 0.00 -0.04 6 6 0.05 -0.02 -0.04 0.09 -0.11 -0.02 -0.12 -0.02 -0.03 7 6 0.01 -0.02 0.02 0.06 0.02 0.00 -0.15 0.05 -0.01 8 6 0.02 -0.01 0.07 0.10 0.08 0.05 -0.07 0.13 0.04 9 7 0.03 0.00 0.06 0.08 0.04 0.09 -0.04 0.17 0.02 10 6 0.04 0.04 0.00 0.04 0.00 0.10 -0.05 0.07 0.12 11 6 0.02 -0.01 -0.02 0.01 -0.01 -0.02 -0.01 0.00 0.04 12 7 -0.08 -0.03 -0.03 -0.01 0.05 -0.14 -0.07 -0.07 0.03 13 6 -0.07 -0.03 -0.04 -0.04 0.01 -0.06 -0.01 -0.06 -0.08 14 1 -0.07 -0.05 -0.06 0.01 0.03 -0.01 -0.02 -0.12 -0.13 15 6 -0.03 0.00 -0.03 -0.04 -0.01 -0.04 0.05 -0.12 -0.08 16 8 0.01 -0.02 -0.04 -0.01 -0.03 -0.04 0.10 -0.19 -0.07 17 7 -0.02 0.04 0.00 -0.06 0.01 0.03 0.02 -0.15 -0.01 18 6 0.01 0.02 0.06 0.03 0.05 0.07 0.19 -0.07 0.05 19 1 -0.04 0.04 0.08 0.00 0.03 0.05 0.19 -0.09 0.02 20 1 0.02 0.01 0.12 0.03 0.09 0.18 0.18 0.03 0.23 21 1 0.07 0.00 0.04 0.13 0.05 0.03 0.37 -0.08 -0.03 22 6 -0.01 0.06 -0.01 -0.04 0.08 0.00 0.04 -0.04 -0.06 23 6 -0.07 0.03 -0.03 -0.06 0.07 -0.07 -0.03 -0.07 -0.04 24 8 -0.11 0.11 -0.05 -0.16 0.11 -0.04 0.02 -0.09 -0.06 25 1 -0.01 0.12 -0.04 -0.04 0.09 -0.03 0.04 0.08 -0.13 26 1 0.05 0.05 0.00 -0.01 0.11 0.04 0.18 -0.05 -0.01 27 1 0.03 -0.01 -0.02 0.13 -0.07 -0.04 0.06 -0.02 0.04 28 6 0.10 -0.09 -0.03 -0.09 0.00 -0.06 0.02 0.00 0.02 29 6 0.23 -0.21 -0.08 -0.17 0.06 -0.04 0.01 0.04 0.02 30 6 0.07 -0.07 -0.01 -0.09 0.00 -0.03 0.01 0.04 0.01 31 6 0.08 -0.07 -0.02 -0.11 -0.04 0.01 0.01 0.06 0.00 32 6 -0.07 0.06 0.03 -0.05 -0.11 -0.02 0.01 0.05 0.00 33 6 -0.10 0.08 0.04 -0.03 -0.11 -0.06 0.03 0.03 0.00 34 1 -0.26 0.23 0.10 0.01 -0.22 -0.11 0.06 0.04 0.00 35 1 -0.18 0.15 0.07 0.00 -0.16 -0.03 0.01 0.05 0.00 36 8 0.11 -0.10 -0.03 -0.07 -0.04 0.08 0.04 0.03 -0.03 37 6 -0.05 -0.01 -0.01 0.03 0.00 0.07 0.02 0.02 -0.03 38 8 -0.23 0.21 0.10 0.10 -0.08 -0.06 0.02 0.01 -0.01 39 1 -0.16 -0.15 -0.09 0.09 0.08 0.11 0.01 0.02 -0.04 40 1 0.09 0.05 0.05 -0.01 -0.01 0.08 0.01 0.01 -0.03 41 1 0.31 -0.27 -0.11 -0.20 0.09 -0.03 0.01 0.04 0.02 42 1 0.07 0.06 -0.02 0.11 0.02 0.10 -0.14 0.03 0.19 43 1 -0.03 0.00 0.00 -0.03 0.04 -0.03 -0.23 0.06 -0.01 44 1 0.05 -0.01 -0.10 0.04 -0.17 -0.04 -0.17 -0.09 -0.04 45 1 0.10 -0.03 -0.07 0.16 -0.20 0.02 0.01 -0.04 -0.09 46 1 0.13 -0.05 0.05 0.30 -0.07 0.06 0.09 0.06 0.02 47 1 -0.07 -0.01 -0.03 -0.13 -0.02 -0.04 -0.03 0.19 0.08 48 1 -0.11 0.05 0.01 -0.16 0.06 0.10 -0.05 0.14 -0.06 19 20 21 A A A Frequencies -- 280.1802 291.9037 327.0708 Red. masses -- 7.1283 5.0530 2.8415 Frc consts -- 0.3297 0.2537 0.1791 IR Inten -- 0.5331 5.2554 27.6085 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.05 -0.08 -0.07 0.03 -0.02 0.00 0.01 2 6 -0.04 0.01 0.07 0.05 0.12 -0.10 0.04 0.12 -0.08 3 6 -0.04 0.04 0.03 0.06 0.18 -0.14 -0.02 0.01 0.05 4 6 -0.03 0.04 0.00 0.01 0.06 -0.04 -0.02 -0.04 0.06 5 6 -0.05 0.02 -0.03 -0.09 -0.12 0.11 0.01 0.03 -0.05 6 6 -0.09 0.00 -0.02 -0.04 0.00 0.00 -0.01 0.03 -0.05 7 6 -0.09 0.03 -0.01 0.02 0.12 -0.12 -0.07 -0.04 0.05 8 6 -0.05 0.06 0.00 0.01 0.07 -0.05 -0.04 -0.02 0.07 9 7 -0.02 0.09 -0.01 -0.14 -0.23 0.26 -0.01 0.01 0.05 10 6 -0.03 0.02 0.05 -0.03 -0.03 0.05 0.06 0.16 -0.13 11 6 0.03 0.04 -0.05 -0.01 -0.01 0.03 0.03 0.03 -0.05 12 7 0.27 0.19 -0.22 0.02 0.01 -0.01 0.02 0.00 0.00 13 6 0.17 0.14 -0.01 0.00 -0.01 0.02 0.00 0.01 0.02 14 1 0.24 0.24 0.13 0.05 -0.02 0.06 0.01 0.01 0.03 15 6 0.03 0.02 0.03 0.01 -0.01 0.00 0.01 0.00 0.01 16 8 -0.03 0.00 0.06 0.02 -0.01 0.00 0.01 0.01 0.01 17 7 -0.01 -0.09 0.05 0.02 -0.01 -0.01 0.02 0.00 0.00 18 6 0.04 0.00 -0.03 0.04 -0.02 0.02 0.02 -0.01 0.01 19 1 0.11 -0.05 -0.11 0.03 0.00 0.04 0.02 0.00 0.03 20 1 0.02 0.08 -0.02 0.04 -0.01 0.04 0.03 -0.01 0.03 21 1 0.03 0.05 -0.04 0.06 -0.04 0.01 0.04 -0.02 0.01 22 6 -0.02 -0.04 0.03 0.01 -0.01 -0.01 0.02 -0.01 0.00 23 6 0.14 0.05 -0.05 0.01 -0.01 -0.01 0.02 -0.02 0.01 24 8 0.06 -0.11 0.09 0.02 -0.04 0.00 0.05 -0.05 0.01 25 1 -0.02 -0.21 0.10 0.01 -0.02 0.00 0.02 0.00 -0.01 26 1 -0.18 0.09 0.09 0.00 -0.01 -0.01 0.03 -0.03 -0.01 27 1 0.10 -0.05 -0.05 0.02 -0.02 0.03 -0.07 0.05 -0.05 28 6 -0.06 0.02 -0.05 -0.01 0.01 0.01 0.06 -0.04 -0.03 29 6 0.05 -0.13 -0.10 0.03 -0.01 0.00 -0.03 -0.01 -0.02 30 6 0.05 -0.14 -0.07 0.04 -0.01 -0.01 -0.09 0.04 0.01 31 6 0.03 -0.17 -0.02 0.05 0.00 -0.02 -0.11 0.03 0.03 32 6 0.00 -0.12 -0.01 0.03 0.00 -0.02 -0.06 0.01 0.02 33 6 -0.11 -0.01 0.00 -0.01 0.03 0.00 0.03 -0.06 -0.01 34 1 -0.23 0.03 0.02 -0.02 0.06 0.01 0.06 -0.12 -0.04 35 1 -0.03 -0.08 -0.01 0.02 0.00 -0.01 -0.04 0.01 0.01 36 8 -0.09 -0.05 0.08 0.00 0.04 -0.01 0.02 -0.08 0.02 37 6 -0.03 -0.01 0.07 0.01 0.02 -0.01 0.00 -0.03 0.02 38 8 -0.08 0.06 0.02 0.00 0.03 0.00 0.00 -0.03 -0.01 39 1 -0.03 -0.06 0.10 0.01 0.00 0.00 -0.01 0.00 0.00 40 1 0.04 0.01 0.07 0.02 0.02 -0.03 -0.01 -0.02 0.06 41 1 0.06 -0.16 -0.09 0.04 -0.01 -0.01 -0.01 -0.04 -0.01 42 1 -0.08 0.01 0.08 0.10 0.23 -0.27 0.27 0.55 -0.56 43 1 -0.13 0.03 -0.02 0.03 0.16 -0.15 -0.11 -0.07 0.08 44 1 -0.11 -0.03 -0.01 -0.06 -0.04 0.03 0.00 0.07 -0.11 45 1 -0.03 0.00 -0.06 -0.17 -0.29 0.26 0.04 0.06 -0.10 46 1 0.00 0.04 0.00 0.00 0.03 -0.01 0.00 -0.06 0.08 47 1 -0.06 0.11 0.01 -0.19 -0.29 -0.13 -0.05 -0.12 -0.06 48 1 0.10 -0.02 0.10 -0.20 -0.09 0.27 -0.08 0.00 0.12 22 23 24 A A A Frequencies -- 340.9109 356.4951 373.4566 Red. masses -- 3.3853 3.0639 1.8958 Frc consts -- 0.2318 0.2294 0.1558 IR Inten -- 0.4884 26.2156 40.7698 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.02 0.01 0.01 -0.06 -0.03 -0.02 2 6 0.00 -0.01 -0.02 -0.01 0.01 0.00 0.05 0.11 -0.10 3 6 0.00 -0.03 -0.02 -0.01 0.03 -0.02 0.01 0.02 0.00 4 6 -0.01 -0.02 -0.01 -0.02 0.03 -0.02 0.00 -0.05 0.05 5 6 0.01 0.00 0.00 -0.06 -0.03 0.02 0.01 -0.02 0.01 6 6 0.03 0.00 0.01 -0.04 0.01 -0.02 0.03 0.05 -0.06 7 6 0.04 -0.02 0.00 -0.02 0.04 -0.05 -0.02 -0.01 0.03 8 6 0.01 -0.04 -0.02 -0.02 0.00 0.01 -0.03 -0.04 0.06 9 7 0.02 -0.02 -0.04 -0.01 -0.01 0.00 0.01 0.02 -0.03 10 6 0.01 -0.02 -0.02 -0.01 -0.04 0.04 0.02 0.05 -0.04 11 6 0.00 0.01 0.01 0.05 -0.04 -0.03 -0.01 0.03 0.00 12 7 0.00 0.01 0.03 0.06 0.00 -0.07 -0.02 0.00 0.03 13 6 -0.02 0.02 0.01 0.01 0.02 0.00 -0.01 0.01 -0.01 14 1 -0.02 0.03 0.02 0.02 0.05 0.04 -0.01 0.00 -0.02 15 6 -0.09 0.02 -0.05 -0.01 0.02 0.02 0.02 0.00 0.01 16 8 -0.16 0.09 -0.04 -0.01 0.03 0.02 0.04 -0.03 0.01 17 7 -0.09 0.03 -0.04 0.00 0.03 0.02 0.01 0.00 0.01 18 6 0.15 0.06 0.24 -0.01 0.03 0.03 -0.01 -0.01 -0.02 19 1 0.10 0.12 0.34 -0.02 0.03 0.04 0.00 -0.01 -0.03 20 1 0.15 0.16 0.51 -0.01 0.02 0.03 -0.01 -0.01 -0.05 21 1 0.47 -0.11 0.12 -0.01 0.02 0.03 -0.04 0.01 -0.01 22 6 -0.02 0.05 -0.09 0.01 0.00 0.02 0.01 -0.01 0.01 23 6 0.01 -0.01 -0.01 0.04 0.00 -0.02 0.00 -0.01 0.01 24 8 0.10 -0.13 0.01 -0.01 0.01 0.01 0.03 -0.03 0.00 25 1 -0.01 0.11 -0.21 0.02 -0.04 0.02 0.01 0.01 0.01 26 1 0.12 0.01 -0.07 -0.01 0.02 0.02 0.02 -0.02 0.00 27 1 -0.01 0.03 0.01 0.10 -0.06 -0.03 -0.03 0.04 0.01 28 6 -0.01 0.01 0.00 0.10 -0.09 -0.04 -0.02 0.03 0.01 29 6 0.00 0.00 0.00 0.08 -0.07 -0.02 -0.04 0.02 0.00 30 6 0.01 -0.01 -0.01 -0.10 0.10 0.05 0.02 -0.03 -0.02 31 6 0.01 -0.01 -0.01 -0.14 0.14 0.06 0.03 -0.05 -0.02 32 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.00 -0.01 0.00 33 6 -0.01 0.01 0.00 0.10 -0.10 -0.04 -0.03 0.02 0.01 34 1 -0.02 0.02 0.01 0.18 -0.16 -0.07 -0.05 0.04 0.02 35 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.03 0.00 36 8 -0.01 0.00 0.00 0.08 -0.06 -0.02 -0.03 0.00 0.01 37 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 0.00 0.01 38 8 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 -0.01 39 1 0.00 0.00 0.01 -0.01 0.00 -0.06 0.01 0.00 0.02 40 1 0.01 0.00 0.00 -0.01 -0.02 0.02 0.01 0.01 0.01 41 1 -0.01 0.00 0.00 0.19 -0.16 -0.07 -0.09 0.06 0.03 42 1 -0.04 -0.11 0.07 -0.27 -0.49 0.55 -0.26 -0.51 0.58 43 1 0.06 -0.03 0.01 -0.01 0.09 -0.10 -0.02 0.01 0.00 44 1 0.05 0.02 0.01 -0.03 0.03 -0.03 0.07 0.13 -0.14 45 1 0.00 0.03 0.01 -0.07 -0.07 0.04 0.01 -0.03 0.01 46 1 -0.03 -0.02 -0.01 -0.02 0.04 -0.03 0.00 -0.07 0.08 47 1 -0.03 -0.03 -0.02 -0.05 -0.02 -0.02 -0.16 -0.23 -0.17 48 1 -0.01 -0.02 0.03 -0.03 -0.01 0.05 -0.18 -0.04 0.20 25 26 27 A A A Frequencies -- 405.2448 420.0463 433.9326 Red. masses -- 5.1998 4.2849 3.8420 Frc consts -- 0.5031 0.4454 0.4262 IR Inten -- 28.9498 3.1465 2.3523 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.02 0.10 -0.01 0.03 -0.02 0.01 -0.01 0.02 2 6 0.08 0.06 -0.03 -0.04 0.00 0.00 0.01 -0.01 0.03 3 6 0.03 0.00 -0.03 -0.03 0.04 0.04 -0.02 -0.07 0.02 4 6 -0.02 0.00 0.02 0.01 0.02 0.01 0.00 0.06 -0.07 5 6 -0.02 0.01 0.03 -0.02 -0.02 -0.03 -0.04 -0.01 0.03 6 6 -0.01 0.05 -0.01 -0.04 -0.02 -0.03 -0.03 -0.02 0.04 7 6 -0.02 -0.01 0.01 -0.04 0.03 -0.02 0.03 0.05 -0.07 8 6 -0.03 -0.03 0.00 0.00 0.04 0.05 -0.03 -0.07 0.01 9 7 -0.04 0.02 0.01 0.04 0.00 0.02 -0.02 -0.01 0.00 10 6 0.01 0.08 0.00 0.01 -0.03 -0.02 0.03 0.04 -0.01 11 6 -0.01 0.02 -0.01 0.04 -0.08 -0.10 0.04 0.02 0.03 12 7 -0.03 0.01 -0.06 0.05 -0.06 -0.12 0.01 0.01 0.05 13 6 0.00 -0.10 0.18 -0.08 -0.03 0.04 0.06 0.01 -0.03 14 1 0.01 -0.07 0.22 -0.11 0.06 0.08 0.08 -0.04 -0.05 15 6 0.03 -0.07 0.08 -0.04 0.02 0.10 0.00 -0.01 -0.08 16 8 -0.13 0.19 0.05 0.04 0.06 0.05 -0.04 -0.04 -0.05 17 7 0.13 -0.10 -0.10 0.03 0.11 0.03 -0.04 -0.04 -0.01 18 6 0.18 -0.17 -0.04 -0.04 0.06 0.06 0.00 -0.01 -0.02 19 1 0.14 -0.14 0.01 -0.08 0.09 0.11 0.02 -0.02 -0.04 20 1 0.19 -0.18 0.00 -0.02 0.00 0.05 -0.01 0.02 0.00 21 1 0.23 -0.21 -0.06 -0.05 0.04 0.07 0.01 0.00 -0.03 22 6 -0.01 -0.05 -0.05 0.07 -0.04 0.02 -0.03 0.02 0.00 23 6 -0.05 0.01 -0.09 0.01 -0.09 -0.04 0.02 0.05 0.04 24 8 -0.18 0.08 -0.06 0.00 -0.06 -0.05 0.00 0.07 0.05 25 1 -0.02 -0.09 0.11 0.07 0.01 -0.01 -0.03 -0.03 -0.01 26 1 -0.15 -0.01 -0.06 0.12 -0.09 0.00 -0.05 0.04 0.00 27 1 0.01 -0.02 -0.01 0.08 -0.11 -0.10 0.00 0.02 0.04 28 6 0.01 0.00 0.00 0.01 -0.06 -0.07 0.12 -0.04 0.04 29 6 -0.02 0.01 0.00 -0.09 0.13 0.02 -0.09 0.04 0.06 30 6 0.01 -0.02 -0.01 0.15 -0.08 0.04 0.04 -0.11 -0.11 31 6 0.01 -0.02 -0.01 0.17 -0.04 0.01 -0.01 -0.11 -0.07 32 6 -0.01 0.01 0.00 -0.11 0.08 0.08 -0.14 0.15 0.01 33 6 0.00 0.00 0.00 0.01 -0.07 -0.06 0.16 -0.06 0.02 34 1 0.00 0.00 0.00 0.00 -0.12 -0.08 0.23 -0.07 0.01 35 1 -0.03 0.04 0.00 -0.36 0.20 0.23 -0.32 0.44 -0.01 36 8 -0.01 -0.01 0.01 0.01 0.06 -0.04 -0.02 -0.07 0.05 37 6 0.00 0.00 0.01 -0.06 -0.03 -0.04 0.04 0.03 0.05 38 8 0.00 0.00 -0.01 -0.03 -0.04 0.07 0.00 0.07 -0.05 39 1 0.00 0.00 0.01 -0.07 -0.05 -0.06 0.05 0.04 0.06 40 1 0.01 0.00 0.01 -0.09 -0.05 -0.09 0.08 0.06 0.10 41 1 -0.05 0.03 0.02 -0.28 0.41 0.02 -0.35 0.15 0.23 42 1 -0.18 -0.13 0.21 0.09 -0.03 0.02 -0.07 0.01 0.00 43 1 0.02 -0.01 0.01 -0.10 0.05 -0.04 0.12 0.15 -0.16 44 1 0.01 0.09 -0.04 -0.05 -0.03 -0.03 -0.02 -0.01 0.05 45 1 -0.02 0.00 0.04 -0.01 -0.04 -0.04 -0.04 0.01 0.02 46 1 -0.06 0.00 0.02 0.07 0.02 0.01 0.02 0.18 -0.19 47 1 0.38 -0.05 0.23 0.11 0.09 0.08 -0.06 -0.02 -0.02 48 1 0.15 0.08 -0.08 0.03 0.07 -0.15 -0.01 -0.03 0.09 28 29 30 A A A Frequencies -- 442.4154 442.8745 459.2150 Red. masses -- 4.4537 4.0146 5.2498 Frc consts -- 0.5136 0.4639 0.6523 IR Inten -- 4.9716 2.8805 5.7683 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.02 0.01 -0.04 -0.14 0.03 -0.16 2 6 0.00 -0.01 0.01 -0.02 -0.01 0.00 -0.08 -0.05 0.01 3 6 0.03 0.07 -0.08 -0.06 -0.11 0.12 -0.02 0.03 0.03 4 6 -0.07 -0.08 0.07 0.07 0.11 -0.11 0.01 -0.02 0.02 5 6 -0.01 0.05 -0.05 -0.01 -0.05 0.04 0.02 -0.01 -0.04 6 6 0.00 0.05 -0.04 -0.02 -0.07 0.06 0.02 -0.04 -0.01 7 6 -0.05 -0.09 0.06 0.06 0.12 -0.10 0.00 0.00 0.02 8 6 0.04 0.08 -0.10 -0.05 -0.10 0.12 0.04 0.06 0.00 9 7 0.00 0.00 -0.01 0.02 0.00 -0.01 0.04 -0.02 -0.01 10 6 -0.01 -0.07 0.07 0.02 0.06 -0.07 -0.03 -0.09 0.01 11 6 0.03 -0.07 0.06 0.00 0.02 -0.02 -0.02 -0.02 0.04 12 7 0.02 -0.02 -0.10 -0.04 0.01 -0.05 -0.07 0.00 0.07 13 6 -0.08 -0.02 0.03 -0.08 0.00 0.03 0.07 0.17 -0.17 14 1 -0.11 0.05 0.07 -0.12 0.06 0.04 -0.01 0.08 -0.30 15 6 -0.04 0.00 0.07 0.00 0.02 0.10 0.14 0.14 0.04 16 8 0.08 0.01 0.03 0.07 0.04 0.07 -0.15 0.12 0.19 17 7 0.01 0.09 0.02 0.05 0.05 0.02 0.09 -0.11 0.04 18 6 -0.05 0.06 0.05 -0.01 0.02 0.02 0.11 -0.09 -0.04 19 1 -0.07 0.08 0.09 -0.03 0.03 0.05 0.15 -0.12 -0.10 20 1 -0.03 0.02 0.03 0.00 -0.02 0.00 0.10 -0.05 -0.05 21 1 -0.06 0.04 0.06 -0.03 0.01 0.04 0.09 -0.03 -0.04 22 6 0.03 -0.02 0.00 0.03 -0.02 0.00 0.05 -0.08 0.06 23 6 -0.01 -0.06 -0.07 -0.06 -0.07 -0.07 -0.06 -0.06 -0.01 24 8 -0.03 -0.06 -0.07 0.00 -0.11 -0.09 -0.04 0.01 -0.08 25 1 0.03 0.02 -0.01 0.03 0.08 0.01 0.05 0.03 0.11 26 1 0.07 -0.05 0.00 0.09 -0.06 -0.01 0.07 -0.08 0.06 27 1 0.05 -0.18 0.06 -0.06 -0.02 -0.01 -0.05 0.01 0.04 28 6 0.05 0.00 0.13 0.00 0.05 0.06 0.01 -0.03 0.02 29 6 -0.01 -0.04 0.08 0.02 -0.03 0.02 0.00 -0.01 0.02 30 6 -0.05 -0.03 -0.12 -0.07 0.02 -0.04 0.02 -0.01 -0.02 31 6 -0.07 -0.07 -0.09 -0.06 -0.02 -0.02 0.00 0.01 -0.02 32 6 0.00 0.04 -0.08 0.07 -0.04 -0.04 -0.04 0.03 0.00 33 6 0.08 0.05 0.10 -0.02 0.07 0.07 0.04 -0.03 0.00 34 1 0.15 0.13 0.12 -0.04 0.12 0.09 0.08 -0.03 0.00 35 1 0.04 0.17 -0.20 0.18 -0.06 -0.14 -0.07 0.07 0.00 36 8 -0.02 -0.05 0.05 -0.03 -0.03 0.03 0.01 0.00 -0.01 37 6 0.09 0.07 0.05 0.03 0.02 0.03 0.02 0.02 -0.01 38 8 0.03 0.10 -0.11 0.01 0.02 -0.05 0.00 0.03 -0.01 39 1 0.11 0.08 0.07 0.04 0.03 0.04 0.02 0.02 -0.01 40 1 0.14 0.11 0.10 0.05 0.03 0.05 0.02 0.02 0.00 41 1 -0.08 -0.15 0.21 0.07 -0.16 0.05 -0.04 0.02 0.04 42 1 0.01 0.03 -0.04 0.03 0.01 -0.02 0.15 0.03 -0.10 43 1 -0.14 -0.27 0.23 0.17 0.36 -0.33 -0.07 -0.03 0.04 44 1 -0.01 0.04 -0.01 -0.01 -0.06 0.04 -0.01 -0.08 0.01 45 1 -0.03 0.02 -0.02 0.01 -0.01 0.00 0.03 0.00 -0.04 46 1 -0.17 -0.25 0.24 0.21 0.35 -0.34 0.05 -0.06 0.06 47 1 0.10 0.06 0.07 0.06 0.05 0.03 -0.45 0.04 -0.34 48 1 0.02 0.06 -0.13 -0.01 0.05 -0.12 -0.15 -0.11 0.11 31 32 33 A A A Frequencies -- 476.0536 527.8354 545.0665 Red. masses -- 6.3907 4.3240 5.4977 Frc consts -- 0.8533 0.7098 0.9624 IR Inten -- 26.2697 3.0924 7.5834 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.04 0.03 -0.06 -0.07 0.01 -0.06 -0.05 2 6 -0.03 0.02 -0.07 -0.09 -0.06 -0.09 -0.07 -0.12 0.02 3 6 -0.05 0.08 0.11 -0.02 0.09 0.07 0.01 0.08 0.02 4 6 0.00 0.08 0.05 0.07 0.01 0.05 -0.02 0.04 0.06 5 6 -0.09 -0.03 -0.05 0.06 -0.04 -0.02 -0.05 0.01 -0.06 6 6 -0.11 -0.02 -0.08 0.01 -0.03 -0.03 -0.06 -0.03 -0.03 7 6 -0.11 0.04 -0.04 -0.05 0.07 0.05 -0.04 0.01 -0.03 8 6 0.00 0.06 0.14 0.01 0.10 0.10 0.08 0.12 0.00 9 7 0.13 -0.02 0.01 0.06 -0.05 -0.01 0.08 -0.12 0.05 10 6 0.06 -0.06 -0.11 -0.07 -0.07 -0.12 0.04 -0.07 -0.06 11 6 0.05 -0.15 -0.06 -0.14 -0.01 0.01 0.10 0.17 -0.12 12 7 0.12 -0.16 0.01 -0.04 0.07 0.03 -0.05 0.05 0.06 13 6 0.03 -0.07 -0.03 -0.03 -0.04 0.07 -0.03 -0.02 0.03 14 1 0.00 -0.06 -0.04 -0.04 0.02 0.10 -0.04 0.00 0.03 15 6 -0.06 -0.04 -0.07 -0.01 -0.06 0.04 0.00 -0.03 0.01 16 8 -0.14 0.05 -0.09 0.04 0.01 -0.01 0.02 0.00 -0.01 17 7 -0.02 0.02 -0.04 0.01 -0.03 -0.02 0.01 -0.01 -0.02 18 6 0.02 0.00 0.02 0.02 -0.05 -0.04 0.02 -0.03 -0.02 19 1 0.00 0.02 0.05 0.02 -0.05 -0.05 0.01 -0.02 -0.02 20 1 0.02 0.00 0.06 0.01 -0.04 -0.05 0.02 -0.04 -0.03 21 1 0.07 -0.04 0.00 0.00 -0.02 -0.03 0.01 -0.03 -0.02 22 6 0.08 -0.09 0.06 -0.07 0.13 -0.05 -0.05 0.03 -0.02 23 6 0.12 -0.05 0.16 0.06 0.15 -0.07 -0.09 0.01 0.04 24 8 -0.02 0.22 0.10 0.05 -0.08 0.09 0.03 -0.01 -0.02 25 1 0.09 -0.19 -0.04 -0.08 -0.08 0.10 -0.05 0.17 -0.04 26 1 0.08 -0.17 -0.03 -0.30 0.30 0.02 0.06 -0.03 -0.03 27 1 -0.04 -0.17 -0.05 -0.29 0.01 0.03 0.09 0.27 -0.11 28 6 -0.01 -0.01 0.08 -0.05 -0.03 0.08 0.10 0.15 -0.11 29 6 -0.01 0.01 0.07 0.05 -0.03 0.06 -0.04 0.00 -0.11 30 6 -0.06 0.05 -0.02 0.04 -0.01 -0.03 -0.04 -0.04 0.01 31 6 0.01 -0.03 -0.04 -0.02 0.04 -0.02 -0.04 -0.06 0.04 32 6 0.08 -0.08 -0.06 -0.08 0.00 -0.01 0.14 0.13 0.05 33 6 -0.09 0.10 0.09 0.05 -0.11 0.03 0.10 0.15 -0.05 34 1 -0.11 0.20 0.13 0.14 -0.11 0.02 0.02 0.08 -0.08 35 1 0.19 -0.12 -0.13 -0.11 0.02 0.00 0.18 0.20 -0.04 36 8 -0.03 0.02 0.00 0.03 0.02 -0.03 -0.06 -0.12 0.09 37 6 0.04 0.04 0.00 0.03 0.04 -0.04 -0.06 -0.08 0.12 38 8 0.03 0.02 -0.05 0.00 0.05 -0.03 -0.04 -0.07 0.05 39 1 0.05 0.04 0.02 0.02 0.03 -0.04 -0.05 -0.06 0.12 40 1 0.05 0.04 0.00 0.04 0.04 -0.04 -0.05 -0.07 0.15 41 1 0.03 -0.08 0.09 0.03 -0.02 0.07 -0.05 -0.03 -0.08 42 1 0.26 -0.12 0.05 0.23 -0.17 0.04 0.16 -0.29 0.18 43 1 -0.23 0.14 -0.13 -0.17 0.09 0.03 -0.18 -0.05 0.02 44 1 -0.10 0.00 -0.11 -0.03 -0.08 -0.08 -0.09 -0.08 0.05 45 1 -0.03 -0.09 -0.11 0.07 -0.07 -0.03 -0.03 -0.06 -0.07 46 1 0.14 0.10 0.03 0.19 -0.03 0.09 0.02 -0.07 0.17 47 1 0.02 -0.03 -0.04 0.20 0.01 0.07 0.11 0.06 0.07 48 1 0.04 -0.04 -0.05 0.16 -0.09 -0.25 0.13 -0.08 -0.21 34 35 36 A A A Frequencies -- 579.3039 586.3636 588.7788 Red. masses -- 5.8465 3.8807 4.3624 Frc consts -- 1.1560 0.7861 0.8910 IR Inten -- 6.3046 3.1311 4.3050 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.11 -0.03 0.02 -0.02 -0.04 -0.14 0.13 -0.04 2 6 0.18 -0.03 -0.02 0.09 0.05 -0.06 -0.03 0.10 0.01 3 6 0.10 -0.03 0.05 0.00 -0.10 0.08 -0.07 -0.01 0.00 4 6 -0.03 0.17 0.12 -0.04 -0.09 0.14 -0.11 -0.01 -0.05 5 6 -0.18 0.02 0.01 0.09 0.19 -0.14 -0.11 0.00 -0.08 6 6 -0.19 0.08 -0.08 -0.13 -0.13 0.16 0.06 -0.06 -0.01 7 6 -0.08 -0.13 -0.13 0.03 0.11 -0.13 0.10 -0.08 -0.05 8 6 0.05 -0.09 0.06 0.03 0.08 -0.11 0.08 -0.05 0.01 9 7 0.14 0.03 -0.01 -0.05 -0.06 0.06 0.08 0.02 0.02 10 6 0.10 -0.07 0.08 0.03 0.04 0.00 0.03 -0.02 0.07 11 6 0.04 -0.04 0.14 0.01 -0.01 0.01 0.04 -0.04 0.07 12 7 -0.08 0.02 0.05 -0.01 -0.01 0.00 -0.02 -0.02 0.05 13 6 0.08 -0.01 -0.03 0.00 -0.01 -0.01 -0.15 0.03 0.02 14 1 0.10 -0.10 -0.09 -0.02 0.01 -0.01 -0.25 0.16 0.04 15 6 0.07 0.07 -0.01 -0.01 -0.01 0.01 -0.07 -0.08 0.08 16 8 0.00 -0.01 0.05 0.00 0.01 0.00 0.06 0.02 -0.01 17 7 -0.05 -0.01 0.04 0.00 0.01 0.00 0.03 -0.03 -0.03 18 6 -0.05 0.06 0.03 -0.01 0.01 0.01 0.06 -0.07 -0.03 19 1 -0.03 0.03 -0.01 -0.01 0.01 0.00 0.06 -0.06 -0.02 20 1 -0.06 0.08 0.02 -0.01 0.01 0.00 0.06 -0.06 -0.03 21 1 -0.07 0.09 0.03 -0.01 0.01 0.01 0.08 -0.08 -0.04 22 6 -0.07 0.11 -0.04 0.00 0.01 0.00 0.03 0.03 -0.04 23 6 -0.03 0.05 -0.13 0.02 0.01 -0.02 0.17 0.10 -0.11 24 8 -0.05 -0.08 -0.05 0.00 -0.01 0.01 -0.03 0.00 0.10 25 1 -0.08 0.06 0.02 0.00 -0.03 0.02 0.03 -0.35 0.14 26 1 -0.15 0.22 0.04 -0.05 0.05 0.01 -0.35 0.26 0.02 27 1 0.13 -0.04 0.13 0.01 -0.01 0.01 0.08 -0.01 0.07 28 6 -0.02 -0.05 -0.01 0.01 -0.03 0.00 0.02 -0.03 -0.03 29 6 -0.03 -0.01 -0.01 0.00 0.01 0.01 -0.05 -0.02 -0.03 30 6 -0.01 0.00 0.02 -0.01 0.02 0.00 -0.03 -0.01 0.03 31 6 0.03 0.02 -0.01 0.01 -0.01 0.00 0.02 0.00 -0.01 32 6 -0.01 -0.02 -0.02 -0.01 -0.03 0.00 0.04 0.04 -0.03 33 6 -0.05 0.00 -0.04 -0.03 -0.01 0.02 0.00 0.06 -0.07 34 1 -0.06 0.03 -0.03 -0.06 0.02 0.03 -0.04 0.11 -0.05 35 1 -0.03 -0.06 0.02 -0.03 -0.04 0.02 0.03 0.04 -0.02 36 8 0.02 0.04 -0.01 0.00 0.01 -0.01 0.01 0.01 0.02 37 6 0.01 0.01 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.04 38 8 0.02 0.00 0.02 0.01 0.00 -0.01 0.01 -0.02 0.04 39 1 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.03 40 1 0.00 0.00 -0.03 0.00 0.01 -0.02 -0.01 -0.02 0.03 41 1 -0.02 0.02 -0.04 -0.01 0.02 0.01 -0.05 0.01 -0.05 42 1 0.24 0.12 -0.13 -0.13 -0.16 0.19 0.07 0.08 -0.03 43 1 -0.05 -0.06 -0.19 0.04 0.07 -0.08 0.08 -0.05 -0.08 44 1 -0.09 0.23 -0.04 -0.24 -0.34 0.35 0.12 0.01 0.09 45 1 -0.08 -0.12 -0.10 0.20 0.31 -0.33 -0.14 0.10 -0.06 46 1 -0.02 0.24 0.05 -0.08 -0.11 0.15 -0.07 0.01 -0.07 47 1 0.06 -0.23 -0.12 -0.01 -0.15 -0.12 -0.15 0.10 -0.06 48 1 0.05 -0.12 0.11 -0.06 -0.01 0.09 -0.22 0.18 0.00 37 38 39 A A A Frequencies -- 599.7423 611.0587 629.4152 Red. masses -- 5.8227 4.6682 5.6384 Frc consts -- 1.2340 1.0270 1.3161 IR Inten -- 3.2282 5.4889 1.1770 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.17 -0.02 -0.03 -0.04 -0.08 0.00 -0.17 2 6 -0.09 0.02 0.07 -0.02 -0.08 0.06 0.08 -0.05 0.05 3 6 -0.07 0.06 -0.03 0.04 0.01 -0.04 0.09 -0.05 0.01 4 6 -0.13 0.01 -0.04 0.07 -0.01 -0.03 0.04 0.07 0.05 5 6 -0.15 -0.01 -0.11 0.08 -0.02 0.08 -0.01 0.01 0.06 6 6 0.08 -0.08 -0.04 -0.01 0.07 0.00 -0.09 0.08 -0.02 7 6 0.11 -0.09 -0.06 -0.06 0.04 0.06 -0.04 -0.07 -0.05 8 6 0.14 0.02 0.01 -0.07 0.02 -0.05 -0.01 -0.05 -0.05 9 7 0.11 -0.05 0.12 -0.10 -0.01 -0.02 -0.02 0.03 -0.02 10 6 0.06 0.07 -0.07 0.00 0.04 -0.02 0.02 -0.05 0.12 11 6 0.02 0.04 -0.10 0.05 -0.02 -0.09 0.08 0.10 -0.03 12 7 -0.04 0.04 0.03 -0.06 -0.07 0.02 0.01 0.04 -0.02 13 6 0.05 0.05 0.05 0.00 -0.06 -0.07 -0.14 -0.02 -0.05 14 1 0.14 -0.08 0.03 0.00 -0.14 -0.13 -0.29 0.23 0.01 15 6 0.06 0.08 -0.04 0.05 0.03 -0.01 -0.09 -0.16 0.09 16 8 0.02 -0.05 0.03 -0.05 0.03 0.03 0.00 0.06 -0.04 17 7 -0.02 -0.03 0.00 0.01 -0.01 0.05 0.07 0.02 -0.04 18 6 0.01 -0.01 -0.02 -0.02 0.02 0.01 0.05 -0.07 -0.05 19 1 0.03 -0.03 -0.03 0.00 -0.02 -0.05 0.01 -0.06 -0.02 20 1 0.00 0.01 -0.01 -0.02 0.01 -0.02 0.07 -0.13 -0.08 21 1 0.01 0.00 -0.02 -0.06 0.07 0.02 0.02 -0.06 -0.03 22 6 -0.06 0.04 -0.02 0.01 0.09 0.02 0.01 0.02 0.04 23 6 -0.09 0.00 0.01 0.10 0.09 -0.11 -0.03 0.03 0.10 24 8 0.00 -0.02 -0.04 0.00 -0.07 0.06 0.09 0.03 0.06 25 1 -0.06 0.18 -0.04 0.01 -0.16 0.15 0.00 0.09 0.05 26 1 0.05 0.00 -0.01 -0.26 0.29 0.10 0.05 -0.04 0.00 27 1 -0.06 0.08 -0.09 0.06 0.01 -0.09 0.21 0.11 -0.04 28 6 0.10 -0.05 0.01 0.22 -0.15 -0.07 0.01 0.10 0.00 29 6 0.07 0.10 0.06 -0.03 0.07 0.02 0.10 0.09 -0.01 30 6 -0.01 0.11 -0.03 -0.12 0.13 0.03 0.07 0.05 -0.06 31 6 0.03 -0.06 0.02 0.09 -0.10 -0.02 -0.03 -0.03 0.07 32 6 -0.07 -0.14 0.08 0.05 -0.04 0.02 -0.06 -0.10 0.14 33 6 -0.09 -0.10 0.18 -0.07 0.08 0.07 -0.02 -0.12 0.16 34 1 -0.22 -0.05 0.20 -0.36 0.32 0.18 -0.04 -0.28 0.09 35 1 -0.11 -0.11 0.10 -0.06 0.09 0.03 -0.03 -0.13 0.14 36 8 -0.04 0.01 -0.05 -0.05 0.00 0.01 -0.05 -0.05 -0.04 37 6 0.00 0.02 -0.09 0.00 -0.01 0.01 -0.03 0.00 -0.09 38 8 0.00 0.02 -0.11 0.02 -0.04 -0.04 -0.03 0.03 -0.11 39 1 0.01 0.02 -0.08 0.01 0.00 0.01 -0.01 0.00 -0.07 40 1 0.02 0.03 -0.08 0.01 0.00 0.02 0.01 0.02 -0.05 41 1 0.02 0.09 0.11 -0.11 0.12 0.07 0.11 0.04 0.01 42 1 0.06 -0.21 0.28 -0.16 0.00 -0.01 -0.04 0.13 -0.11 43 1 -0.01 -0.13 -0.03 -0.02 -0.01 0.12 0.05 -0.09 -0.03 44 1 0.14 -0.04 0.14 -0.05 0.02 -0.09 -0.06 0.12 -0.02 45 1 -0.22 0.03 -0.03 0.06 -0.10 0.13 0.04 -0.09 0.02 46 1 -0.08 -0.07 0.03 0.00 -0.03 0.00 -0.03 0.10 0.02 47 1 0.02 0.15 0.21 -0.01 0.07 0.01 -0.14 -0.01 -0.21 48 1 0.08 0.05 0.08 -0.01 0.00 -0.11 -0.21 0.07 -0.09 40 41 42 A A A Frequencies -- 658.6921 662.3960 696.4996 Red. masses -- 4.3878 5.0572 5.1884 Frc consts -- 1.1217 1.3073 1.4829 IR Inten -- 8.3719 9.4820 5.4241 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.02 0.01 0.03 -0.07 0.03 -0.01 2 6 -0.01 -0.01 -0.05 -0.01 -0.03 -0.02 -0.04 -0.17 0.16 3 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.09 -0.02 0.01 4 6 0.02 -0.01 0.00 0.04 -0.01 0.00 0.09 0.11 0.06 5 6 0.03 -0.01 0.01 0.05 -0.01 0.03 0.02 0.01 0.07 6 6 -0.02 0.01 0.00 -0.03 0.03 0.01 -0.07 0.08 -0.04 7 6 -0.04 0.04 0.03 -0.05 0.05 0.03 0.00 -0.10 -0.09 8 6 -0.03 0.00 0.02 -0.04 0.02 -0.01 0.05 0.00 -0.11 9 7 0.01 -0.02 -0.06 -0.01 -0.05 -0.06 -0.04 -0.09 0.05 10 6 -0.02 -0.10 0.03 0.02 -0.05 -0.03 0.11 0.21 -0.20 11 6 0.01 0.01 0.10 0.06 0.06 0.03 -0.02 0.04 0.00 12 7 0.06 0.13 0.02 0.00 -0.05 0.16 0.01 0.03 0.01 13 6 0.00 0.16 0.10 0.03 0.13 0.07 -0.04 0.07 -0.01 14 1 -0.07 0.35 0.19 -0.02 0.10 0.02 -0.10 0.16 0.01 15 6 -0.08 -0.04 0.07 -0.04 0.10 0.03 -0.05 -0.01 0.05 16 8 0.11 -0.03 -0.01 0.10 -0.06 0.04 0.05 0.00 0.01 17 7 -0.03 0.00 -0.09 -0.10 -0.02 -0.04 -0.01 0.00 -0.03 18 6 0.04 -0.05 -0.03 -0.03 0.05 0.05 0.02 -0.02 -0.01 19 1 0.04 0.00 0.05 0.02 0.10 0.13 0.02 0.01 0.04 20 1 0.03 -0.01 0.04 -0.05 0.17 0.19 0.01 0.01 0.04 21 1 0.13 -0.14 -0.06 0.14 -0.08 0.00 0.07 -0.07 -0.02 22 6 -0.09 -0.04 -0.09 0.06 -0.16 -0.15 0.03 -0.07 -0.03 23 6 -0.11 -0.04 0.10 0.18 -0.05 -0.16 0.04 -0.01 0.01 24 8 0.01 0.07 -0.03 -0.17 0.05 -0.02 -0.01 0.03 0.02 25 1 -0.09 0.17 -0.18 0.07 -0.52 -0.14 0.03 -0.13 -0.05 26 1 0.14 -0.21 -0.15 -0.19 -0.04 -0.14 0.00 -0.08 -0.06 27 1 0.01 0.04 0.10 0.03 0.17 0.03 -0.23 0.05 0.02 28 6 0.12 -0.17 -0.04 -0.01 0.11 -0.02 -0.03 -0.06 0.04 29 6 -0.03 -0.03 0.02 0.05 0.06 -0.05 -0.05 -0.04 0.06 30 6 -0.14 0.10 0.06 0.07 0.01 -0.05 0.03 -0.09 0.01 31 6 0.11 -0.07 -0.05 -0.04 -0.01 0.07 -0.05 0.09 -0.05 32 6 -0.03 -0.02 -0.04 0.01 -0.02 0.11 -0.06 -0.05 -0.14 33 6 -0.03 -0.01 -0.03 0.00 -0.03 0.07 -0.06 0.00 -0.04 34 1 -0.27 0.27 0.09 0.00 -0.19 0.01 0.02 0.07 -0.02 35 1 -0.22 0.11 0.05 0.06 -0.07 0.09 -0.03 -0.11 -0.13 36 8 0.01 0.06 0.00 -0.05 -0.06 -0.02 0.08 0.07 0.02 37 6 0.02 0.02 0.01 -0.03 -0.01 -0.04 0.01 0.01 0.03 38 8 0.03 -0.03 0.01 -0.02 0.02 -0.06 0.00 -0.01 0.07 39 1 0.01 0.01 0.00 -0.01 0.00 -0.03 0.00 -0.01 0.02 40 1 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.03 -0.02 -0.02 41 1 -0.09 0.04 0.04 0.07 0.04 -0.05 -0.09 0.00 0.07 42 1 0.09 0.02 -0.14 0.04 -0.05 -0.08 -0.16 -0.21 0.21 43 1 -0.03 0.07 0.00 -0.05 0.05 0.03 0.01 -0.30 0.11 44 1 -0.03 0.00 -0.06 -0.07 -0.02 -0.06 -0.11 -0.02 0.13 45 1 0.05 0.00 -0.01 0.06 -0.03 0.02 0.02 -0.26 0.13 46 1 0.04 0.02 -0.02 0.03 -0.01 0.00 -0.03 -0.01 0.18 47 1 -0.05 -0.08 -0.11 -0.05 -0.03 -0.04 -0.14 0.23 0.04 48 1 0.07 -0.14 0.12 0.10 -0.12 0.13 -0.01 0.02 -0.07 43 44 45 A A A Frequencies -- 715.0871 735.3683 749.1423 Red. masses -- 5.6333 7.9030 3.8975 Frc consts -- 1.6972 2.5180 1.2888 IR Inten -- 4.5068 7.1135 11.5041 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.01 0.00 0.00 -0.11 0.14 0.14 2 6 0.01 0.03 -0.02 0.02 0.03 -0.03 -0.01 0.07 0.00 3 6 -0.03 0.00 -0.01 0.00 0.00 -0.01 0.06 0.03 -0.05 4 6 -0.02 -0.05 -0.04 -0.01 -0.01 0.01 0.05 -0.03 0.08 5 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.09 0.02 0.06 6 6 0.00 0.00 0.02 -0.01 -0.01 0.01 -0.13 0.02 0.05 7 6 -0.03 0.06 0.05 0.00 -0.01 0.01 -0.06 -0.03 -0.03 8 6 -0.04 0.01 0.01 0.00 -0.01 0.01 -0.03 -0.06 -0.04 9 7 0.01 -0.01 -0.04 0.01 0.02 -0.01 0.03 -0.11 -0.11 10 6 0.01 -0.07 0.05 -0.03 -0.06 0.06 0.05 -0.08 -0.03 11 6 0.08 -0.05 -0.02 0.01 0.03 -0.07 0.05 -0.10 -0.07 12 7 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 -0.02 -0.03 13 6 0.01 0.03 0.02 0.00 0.00 0.01 -0.11 0.01 0.06 14 1 0.00 0.05 0.03 0.00 -0.03 -0.01 0.02 -0.13 0.06 15 6 0.00 0.00 0.02 0.01 0.02 0.00 0.06 0.16 -0.06 16 8 0.02 0.00 0.02 0.01 0.00 0.01 0.02 -0.04 0.05 17 7 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.02 -0.04 0.00 18 6 0.02 -0.03 -0.02 0.00 0.00 0.00 0.05 -0.07 -0.04 19 1 0.02 -0.03 -0.02 0.00 0.01 0.01 0.07 -0.08 -0.06 20 1 0.01 -0.02 -0.02 0.00 0.01 0.01 0.04 -0.03 -0.02 21 1 0.01 -0.02 -0.02 0.01 0.00 0.00 0.06 -0.07 -0.05 22 6 -0.07 0.07 -0.03 0.00 0.00 -0.01 -0.05 0.07 -0.01 23 6 -0.05 0.01 0.03 0.01 0.00 -0.01 -0.03 0.02 0.04 24 8 0.02 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.03 25 1 -0.07 0.15 -0.01 0.00 -0.04 -0.01 -0.06 0.11 0.02 26 1 -0.01 0.06 -0.02 -0.03 0.01 -0.01 -0.04 0.08 0.01 27 1 0.15 -0.03 -0.03 0.08 0.06 -0.08 0.04 -0.11 -0.07 28 6 0.17 -0.14 -0.05 -0.01 0.05 0.01 -0.05 0.04 0.02 29 6 -0.09 0.09 0.05 0.18 0.14 0.09 0.00 -0.01 0.01 30 6 0.24 -0.21 -0.08 0.04 0.10 -0.08 -0.01 0.00 0.01 31 6 -0.26 0.23 0.08 0.07 0.05 -0.10 0.03 -0.03 -0.01 32 6 0.10 -0.11 -0.05 -0.12 -0.05 -0.19 -0.01 0.03 0.00 33 6 -0.13 0.10 0.06 0.00 -0.02 -0.02 0.01 0.00 0.00 34 1 -0.14 0.13 0.07 0.10 0.08 0.01 0.15 -0.11 -0.05 35 1 0.25 -0.24 -0.11 -0.13 0.02 -0.23 0.07 -0.03 -0.03 36 8 0.05 -0.02 0.01 0.21 0.11 0.29 -0.02 0.00 -0.01 37 6 -0.01 -0.01 -0.01 -0.12 -0.13 0.19 0.01 0.01 0.00 38 8 -0.03 0.03 0.01 -0.24 -0.20 -0.21 0.01 0.01 0.02 39 1 -0.01 -0.01 0.00 -0.14 -0.28 0.30 0.01 0.01 -0.01 40 1 -0.02 -0.02 -0.02 -0.07 -0.15 0.16 0.00 0.01 0.00 41 1 -0.38 0.35 0.17 0.23 0.15 0.04 0.11 -0.11 -0.03 42 1 0.04 0.03 -0.09 0.02 0.05 -0.05 0.06 -0.09 -0.14 43 1 -0.04 0.11 0.00 0.04 0.07 -0.07 0.16 0.18 -0.22 44 1 -0.02 0.00 -0.07 0.03 0.07 -0.06 -0.04 0.23 -0.23 45 1 0.01 0.07 -0.01 0.04 0.07 -0.07 0.26 0.13 -0.21 46 1 -0.02 -0.02 -0.08 0.02 0.04 -0.04 0.04 0.10 -0.05 47 1 -0.01 -0.04 -0.03 0.00 -0.04 -0.02 0.05 0.22 0.27 48 1 0.01 -0.02 0.07 -0.01 0.00 0.04 -0.12 0.26 -0.07 46 47 48 A A A Frequencies -- 756.2646 768.0264 775.2784 Red. masses -- 1.4510 4.1798 4.2945 Frc consts -- 0.4890 1.4526 1.5208 IR Inten -- 38.1991 5.5310 1.3044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 0.03 0.03 0.01 0.03 0.04 0.02 2 6 0.01 0.02 0.00 0.05 0.00 0.05 0.02 0.10 -0.08 3 6 -0.01 -0.01 0.00 -0.09 -0.11 0.04 -0.08 -0.19 0.20 4 6 0.02 0.02 -0.04 -0.05 -0.08 -0.16 0.06 0.08 0.01 5 6 0.04 0.05 -0.04 -0.03 -0.07 0.03 -0.02 -0.06 0.08 6 6 0.00 0.04 -0.03 0.00 0.06 -0.02 0.04 0.09 -0.09 7 6 0.01 0.07 -0.04 -0.10 0.12 0.14 0.02 -0.08 -0.03 8 6 -0.05 -0.07 0.07 0.01 0.15 -0.09 0.09 0.12 -0.16 9 7 0.02 -0.01 -0.04 0.04 -0.11 0.00 -0.04 0.03 0.04 10 6 0.02 -0.02 0.00 0.17 0.03 -0.04 -0.10 -0.04 0.04 11 6 0.03 -0.03 0.00 0.17 -0.02 0.06 -0.08 -0.10 -0.15 12 7 0.00 -0.01 0.00 0.00 -0.03 0.05 -0.01 -0.06 -0.02 13 6 -0.01 0.00 0.01 0.03 0.01 -0.03 0.02 0.01 0.02 14 1 0.00 -0.02 0.01 -0.04 0.07 -0.03 -0.02 0.00 -0.01 15 6 0.01 0.02 -0.01 -0.02 -0.08 0.02 0.01 0.05 0.03 16 8 0.00 0.00 0.01 -0.01 0.02 -0.03 0.05 0.00 0.06 17 7 0.00 -0.01 0.00 0.03 0.01 0.01 -0.04 -0.02 -0.03 18 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 19 1 0.01 -0.02 -0.01 -0.02 -0.03 -0.04 0.03 0.00 0.01 20 1 0.01 -0.01 -0.01 0.01 -0.04 -0.06 0.00 0.03 0.04 21 1 0.00 -0.01 -0.01 -0.06 0.05 0.01 0.06 -0.06 -0.03 22 6 -0.02 0.03 0.00 -0.04 0.09 0.02 -0.06 0.03 -0.07 23 6 -0.01 0.00 0.01 -0.04 0.00 -0.03 -0.01 0.01 0.04 24 8 0.01 0.00 0.00 -0.02 -0.02 -0.03 0.03 0.02 0.03 25 1 -0.02 0.05 0.01 -0.05 0.16 0.06 -0.06 0.01 -0.07 26 1 -0.01 0.03 0.01 -0.03 0.12 0.05 -0.05 0.02 -0.08 27 1 0.05 -0.03 0.00 0.21 -0.03 0.06 -0.09 -0.12 -0.15 28 6 -0.01 0.01 0.00 -0.06 0.07 0.03 -0.01 -0.01 0.00 29 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 0.02 0.01 30 6 0.00 0.01 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 31 6 0.01 -0.01 0.00 0.05 -0.03 -0.03 0.00 -0.01 0.01 32 6 -0.01 0.01 0.00 -0.09 -0.01 -0.03 0.05 0.05 0.02 33 6 0.00 0.00 0.00 -0.04 -0.02 0.01 0.03 0.03 0.00 34 1 0.05 -0.05 -0.02 0.25 -0.28 -0.11 0.06 0.02 0.00 35 1 0.02 -0.02 -0.01 0.08 -0.19 -0.07 0.09 0.06 -0.02 36 8 0.00 0.00 0.01 0.02 0.04 0.00 -0.03 -0.03 0.00 37 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 38 8 -0.01 0.00 -0.01 0.01 -0.01 0.03 0.00 0.01 -0.01 39 1 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 0.02 40 1 0.00 0.00 0.00 -0.02 -0.01 -0.03 0.02 0.01 0.03 41 1 0.04 -0.02 -0.02 0.14 -0.18 -0.04 0.04 0.01 0.00 42 1 0.03 0.01 -0.05 0.06 -0.15 0.03 -0.05 0.01 0.06 43 1 -0.14 -0.22 0.24 -0.22 0.04 0.21 -0.11 -0.46 0.33 44 1 -0.22 -0.39 0.35 -0.07 0.00 -0.15 -0.06 -0.13 0.19 45 1 -0.18 -0.38 0.37 -0.03 0.16 -0.02 0.02 -0.10 0.05 46 1 -0.15 -0.28 0.24 -0.04 0.09 -0.33 0.16 0.28 -0.17 47 1 0.00 0.01 0.02 -0.09 -0.03 -0.09 -0.04 -0.13 -0.10 48 1 -0.02 0.04 0.01 -0.03 0.01 0.16 -0.05 0.02 0.21 49 50 51 A A A Frequencies -- 785.8190 794.9726 808.9232 Red. masses -- 3.4720 4.5603 6.4469 Frc consts -- 1.2632 1.6980 2.4855 IR Inten -- 8.5106 5.4593 16.2810 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 0.00 -0.03 -0.14 -0.17 -0.02 -0.04 -0.05 2 6 0.02 0.05 -0.07 0.05 -0.04 0.01 -0.01 -0.07 0.07 3 6 -0.05 -0.08 0.09 0.00 0.00 -0.02 0.01 0.02 -0.03 4 6 0.01 0.02 -0.01 -0.05 -0.03 -0.06 -0.02 -0.02 -0.03 5 6 -0.02 -0.04 0.02 -0.05 -0.01 -0.03 -0.01 0.00 -0.01 6 6 0.02 0.04 -0.04 0.04 -0.02 0.01 0.00 -0.01 0.01 7 6 -0.01 0.01 0.01 0.00 0.04 0.05 -0.01 0.01 0.02 8 6 0.03 0.07 -0.06 -0.01 0.03 0.03 0.00 0.01 0.00 9 7 0.01 -0.06 -0.04 -0.02 0.08 0.08 -0.01 0.00 0.05 10 6 0.03 -0.03 -0.01 0.02 0.05 0.07 0.08 0.15 -0.10 11 6 0.00 0.11 0.19 0.09 0.05 -0.03 -0.05 -0.21 0.21 12 7 0.02 0.11 -0.04 0.02 0.00 -0.05 0.05 -0.01 -0.07 13 6 -0.12 -0.06 0.05 -0.10 -0.13 -0.01 0.01 -0.03 -0.04 14 1 0.08 -0.19 0.11 0.00 -0.24 -0.03 0.00 -0.01 -0.02 15 6 0.05 0.11 -0.13 0.09 0.20 0.01 0.01 0.03 0.05 16 8 -0.06 -0.05 -0.04 0.06 -0.01 0.14 0.05 0.02 0.07 17 7 0.01 -0.01 0.04 -0.10 -0.06 -0.05 -0.04 -0.02 -0.03 18 6 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.02 19 1 0.00 -0.02 -0.02 0.05 0.04 0.07 0.02 0.00 0.01 20 1 0.02 -0.03 -0.02 -0.02 0.11 0.13 0.00 0.03 0.04 21 1 -0.01 0.01 0.01 0.15 -0.12 -0.05 0.05 -0.05 -0.03 22 6 0.09 -0.08 0.10 -0.07 -0.04 -0.15 -0.10 0.05 -0.08 23 6 0.02 0.00 -0.01 0.02 0.02 0.08 -0.03 0.00 0.07 24 8 0.00 -0.01 0.00 0.05 0.07 0.08 0.04 0.03 0.02 25 1 0.10 -0.07 0.07 -0.06 -0.14 -0.20 -0.10 0.10 -0.10 26 1 0.09 -0.08 0.09 -0.05 -0.11 -0.20 -0.02 -0.01 -0.10 27 1 0.00 0.11 0.19 0.21 0.02 -0.04 -0.14 -0.33 0.21 28 6 0.03 -0.02 -0.02 0.01 0.03 0.01 -0.06 -0.07 0.00 29 6 -0.01 -0.01 -0.03 0.00 -0.02 0.03 -0.07 -0.02 -0.10 30 6 0.00 0.01 -0.01 -0.02 -0.01 0.02 0.01 0.01 -0.06 31 6 -0.02 0.03 0.03 0.00 -0.02 -0.05 0.07 0.02 0.13 32 6 0.02 -0.05 0.02 -0.08 -0.03 -0.06 0.16 0.11 0.25 33 6 0.00 -0.03 -0.02 -0.03 -0.01 0.03 0.00 0.06 -0.08 34 1 -0.28 0.17 0.07 0.15 -0.13 -0.03 -0.02 -0.13 -0.15 35 1 -0.20 0.09 0.14 0.05 -0.12 -0.13 0.19 -0.09 0.35 36 8 0.03 0.01 0.02 0.00 0.02 -0.03 0.04 0.02 0.08 37 6 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.02 0.00 -0.02 38 8 -0.02 0.00 -0.04 0.03 0.00 0.09 -0.10 0.00 -0.28 39 1 -0.01 -0.01 0.00 -0.01 0.01 -0.03 0.02 -0.03 0.08 40 1 0.00 0.00 -0.01 -0.03 -0.01 -0.04 0.10 0.05 0.05 41 1 -0.13 0.12 0.00 0.02 -0.09 0.05 0.00 0.02 -0.19 42 1 0.05 -0.09 -0.03 -0.09 0.11 0.08 -0.08 -0.03 0.10 43 1 -0.12 -0.17 0.18 -0.04 0.07 0.01 0.00 0.06 -0.03 44 1 -0.05 -0.09 0.07 0.05 -0.01 -0.01 0.03 0.05 -0.06 45 1 0.00 -0.02 0.00 -0.10 0.08 0.02 -0.01 0.07 -0.03 46 1 0.08 0.13 -0.12 -0.07 -0.04 -0.05 -0.04 -0.03 -0.01 47 1 0.27 0.05 0.24 0.24 -0.08 0.02 -0.01 0.07 0.00 48 1 -0.07 0.16 -0.35 -0.03 0.00 -0.42 0.01 -0.03 -0.12 52 53 54 A A A Frequencies -- 827.7104 839.1874 858.7269 Red. masses -- 1.6108 5.2305 1.5032 Frc consts -- 0.6502 2.1703 0.6531 IR Inten -- 17.4868 6.0237 0.0978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.02 0.02 0.02 0.01 0.01 0.00 2 6 -0.02 0.01 -0.03 0.00 0.02 -0.01 0.01 0.02 -0.02 3 6 0.00 0.01 0.02 0.00 -0.01 0.00 -0.03 -0.06 0.05 4 6 0.01 0.03 0.04 0.00 0.00 0.00 0.03 0.06 -0.07 5 6 0.00 0.00 0.00 0.01 0.01 0.00 0.03 0.05 -0.04 6 6 0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.02 -0.02 0.02 7 6 0.02 -0.02 -0.02 0.00 -0.01 0.00 -0.04 -0.08 0.08 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 0.05 -0.05 9 7 -0.03 0.01 -0.01 0.01 0.01 0.00 0.00 -0.01 0.02 10 6 -0.03 -0.01 0.01 -0.03 -0.05 0.04 0.00 0.00 0.00 11 6 -0.01 0.02 0.01 0.04 0.07 -0.16 -0.01 0.00 0.00 12 7 0.00 0.03 0.00 -0.02 -0.03 0.02 0.00 0.00 0.00 13 6 -0.01 0.02 0.02 0.01 -0.01 0.00 -0.01 0.00 0.01 14 1 0.02 0.02 0.04 -0.02 -0.02 -0.03 -0.01 0.00 0.01 15 6 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 16 8 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 17 7 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 21 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.03 -0.02 0.03 0.01 0.00 -0.01 0.01 0.00 0.01 23 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 24 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.03 -0.01 0.03 0.01 -0.04 0.00 0.01 0.00 0.01 26 1 0.03 -0.01 0.03 -0.02 0.01 -0.01 0.00 0.00 0.01 27 1 -0.02 0.06 0.02 0.06 0.09 -0.16 -0.02 0.00 0.00 28 6 0.07 -0.05 -0.03 0.00 0.08 0.00 0.00 0.00 0.00 29 6 -0.01 -0.03 -0.02 -0.21 -0.23 -0.10 0.01 0.00 0.00 30 6 -0.02 0.00 -0.01 -0.13 -0.12 -0.05 0.00 0.00 0.00 31 6 0.05 -0.04 -0.01 0.00 0.02 0.02 0.00 0.00 0.00 32 6 -0.07 0.07 0.04 0.07 -0.04 0.12 0.00 0.00 0.00 33 6 -0.07 0.06 0.05 0.05 -0.06 0.16 0.00 0.00 0.00 34 1 0.42 -0.42 -0.17 -0.21 -0.04 0.19 0.00 0.00 0.00 35 1 0.52 -0.46 -0.16 -0.19 0.24 0.20 0.01 -0.01 0.00 36 8 0.02 0.04 0.00 0.21 0.23 0.02 0.00 0.00 0.00 37 6 0.01 0.01 0.00 0.05 0.07 -0.05 0.00 0.00 0.00 38 8 -0.01 -0.01 -0.01 -0.05 -0.03 -0.04 0.00 0.00 0.00 39 1 0.00 -0.01 0.00 -0.01 -0.02 -0.07 0.00 0.00 0.00 40 1 0.00 0.00 -0.01 -0.02 -0.01 -0.18 0.00 0.00 0.00 41 1 -0.15 0.05 0.05 -0.39 -0.41 0.17 -0.02 0.03 0.01 42 1 -0.03 0.02 -0.02 0.02 0.02 -0.02 0.02 -0.02 0.02 43 1 0.02 -0.04 0.00 0.02 0.01 -0.02 0.21 0.43 -0.41 44 1 0.03 -0.01 0.03 -0.01 0.00 0.00 0.08 0.17 -0.17 45 1 0.01 -0.02 -0.02 0.00 -0.03 0.02 -0.17 -0.33 0.32 46 1 0.06 0.03 0.03 -0.01 -0.01 0.01 -0.18 -0.34 0.31 47 1 0.04 0.00 0.03 -0.02 -0.04 -0.04 0.01 -0.04 -0.02 48 1 0.03 -0.03 -0.05 -0.02 0.02 0.08 -0.02 0.01 0.03 55 56 57 A A A Frequencies -- 871.9417 881.4944 903.6377 Red. masses -- 1.7092 3.2410 3.3737 Frc consts -- 0.7656 1.4838 1.6231 IR Inten -- 15.1970 2.7940 0.7772 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.04 -0.02 -0.01 0.09 -0.07 -0.06 2 6 -0.02 0.01 -0.02 0.01 -0.03 0.00 0.01 -0.08 0.01 3 6 -0.02 0.03 0.04 0.03 -0.07 -0.08 0.01 0.01 0.00 4 6 0.01 0.06 0.06 -0.02 -0.12 -0.12 0.00 0.04 0.02 5 6 -0.03 -0.01 -0.03 0.06 0.02 0.06 -0.04 -0.01 -0.01 6 6 0.06 -0.04 -0.01 -0.12 0.08 0.02 0.05 -0.04 0.00 7 6 0.02 -0.02 0.01 -0.04 0.01 -0.03 0.02 0.02 0.01 8 6 -0.02 0.00 -0.02 0.04 0.00 0.04 -0.02 0.01 0.00 9 7 -0.08 -0.01 -0.05 0.13 0.07 0.13 -0.07 0.06 0.03 10 6 0.00 0.00 -0.01 -0.04 0.01 0.03 0.02 0.04 -0.01 11 6 0.05 -0.01 0.03 -0.09 0.01 -0.06 0.08 -0.10 -0.05 12 7 0.01 0.00 0.01 -0.05 0.05 -0.01 -0.01 -0.05 0.01 13 6 0.00 0.01 0.02 -0.06 0.06 0.04 -0.11 0.14 0.12 14 1 0.01 0.01 0.02 -0.08 0.09 0.04 -0.23 0.26 0.10 15 6 0.00 0.00 -0.01 -0.03 0.06 -0.04 -0.06 0.15 -0.09 16 8 0.00 0.00 -0.01 -0.01 -0.03 -0.03 -0.01 -0.07 -0.06 17 7 0.00 0.00 0.00 -0.01 0.01 0.00 -0.03 0.03 0.02 18 6 0.00 0.00 0.00 0.02 -0.02 -0.02 0.07 -0.10 -0.07 19 1 0.00 -0.01 -0.01 0.02 -0.01 0.01 0.06 -0.08 -0.05 20 1 0.00 -0.01 -0.01 0.02 -0.02 0.00 0.07 -0.10 -0.06 21 1 -0.01 0.01 0.00 0.05 -0.06 -0.02 0.09 -0.12 -0.07 22 6 -0.01 0.02 0.01 0.07 -0.05 0.06 0.04 0.08 0.12 23 6 0.00 -0.01 0.00 0.01 0.02 -0.01 0.01 -0.03 -0.02 24 8 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.03 -0.02 25 1 -0.01 0.04 0.02 0.07 -0.08 0.05 0.04 0.10 0.18 26 1 0.00 0.03 0.02 0.04 -0.05 0.06 -0.01 0.17 0.19 27 1 0.09 -0.01 0.02 -0.15 0.04 -0.05 0.14 -0.13 -0.06 28 6 0.03 -0.02 -0.01 0.04 -0.07 -0.01 -0.06 0.04 0.02 29 6 -0.12 0.10 0.03 -0.09 0.07 0.05 0.05 -0.04 0.00 30 6 0.03 -0.04 -0.01 0.02 -0.03 -0.01 -0.01 0.01 0.01 31 6 0.01 -0.01 0.00 0.02 -0.01 0.00 -0.01 0.01 0.01 32 6 0.00 -0.02 0.00 0.01 0.03 0.02 0.03 -0.02 -0.01 33 6 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 34 1 0.02 -0.03 -0.01 0.04 -0.01 -0.02 0.05 -0.04 -0.03 35 1 -0.08 0.06 0.03 0.09 -0.04 0.00 -0.16 0.15 0.07 36 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 38 8 -0.01 0.01 0.00 -0.01 0.01 -0.02 0.00 0.00 -0.01 39 1 -0.01 -0.01 0.00 0.01 0.00 0.01 0.01 0.01 0.00 40 1 -0.01 0.00 -0.02 0.02 0.01 0.01 0.01 0.01 0.01 41 1 0.64 -0.61 -0.25 0.48 -0.46 -0.17 -0.21 0.19 0.09 42 1 -0.15 0.03 -0.06 0.28 -0.02 0.16 -0.18 0.11 0.03 43 1 0.02 0.02 -0.03 -0.02 -0.03 0.02 -0.05 -0.03 0.06 44 1 0.09 -0.01 0.02 -0.17 0.02 -0.04 0.09 0.03 -0.03 45 1 -0.03 -0.04 -0.01 0.06 0.06 0.04 -0.02 0.07 -0.06 46 1 0.10 0.02 0.11 -0.20 -0.04 -0.20 0.02 -0.03 0.09 47 1 0.03 -0.01 0.01 0.03 -0.09 -0.05 0.06 -0.21 -0.14 48 1 0.05 -0.04 -0.05 0.04 -0.07 0.06 0.22 -0.30 0.13 58 59 60 A A A Frequencies -- 921.8776 923.7790 936.8139 Red. masses -- 1.3524 1.3921 3.4936 Frc consts -- 0.6772 0.6999 1.8064 IR Inten -- 0.6930 1.2499 5.6666 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.02 0.00 0.00 0.11 0.07 0.07 2 6 0.01 0.01 0.00 0.02 -0.02 0.02 0.14 -0.05 0.09 3 6 -0.01 -0.02 0.02 0.01 0.01 0.00 0.07 -0.01 0.00 4 6 0.03 0.07 -0.06 -0.01 -0.01 0.03 -0.02 0.04 0.04 5 6 -0.02 -0.03 0.02 -0.02 0.00 -0.03 -0.12 -0.02 -0.08 6 6 -0.03 -0.06 0.06 0.03 0.00 -0.02 0.07 -0.04 -0.02 7 6 0.03 0.06 -0.05 -0.01 0.00 0.03 -0.02 0.10 0.10 8 6 -0.01 -0.01 0.01 -0.01 0.00 0.00 -0.03 0.01 0.01 9 7 0.00 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 -0.09 -0.10 10 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 0.02 11 6 -0.01 0.01 -0.01 0.00 0.01 -0.03 -0.10 0.07 -0.07 12 7 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.09 0.04 -0.08 13 6 0.00 -0.01 0.00 -0.02 0.01 0.00 -0.07 -0.03 -0.05 14 1 -0.01 -0.02 -0.01 -0.05 0.02 -0.02 -0.16 -0.03 -0.12 15 6 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.01 0.04 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 17 7 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.02 18 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.01 19 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.04 0.06 20 1 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.03 0.06 21 1 0.00 0.00 0.00 0.02 -0.02 -0.01 0.09 -0.09 -0.04 22 6 0.00 -0.01 0.00 0.01 0.00 0.01 0.06 -0.09 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.01 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 25 1 0.00 -0.01 -0.01 0.01 -0.01 0.02 0.07 -0.16 -0.03 26 1 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.04 -0.12 -0.03 27 1 -0.01 0.01 -0.01 0.02 0.00 -0.03 -0.15 0.07 -0.06 28 6 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 -0.06 0.00 29 6 -0.01 0.00 0.01 -0.01 0.00 0.02 0.00 -0.02 0.07 30 6 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 -0.01 0.02 31 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.01 32 6 -0.02 0.02 0.01 -0.07 0.06 0.04 0.05 -0.01 0.01 33 6 0.02 -0.02 -0.01 0.08 -0.06 -0.05 -0.05 0.05 -0.05 34 1 -0.12 0.12 0.05 -0.47 0.46 0.18 0.25 -0.22 -0.17 35 1 0.13 -0.12 -0.03 0.44 -0.44 -0.11 -0.20 0.12 0.15 36 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 37 6 0.00 0.00 0.00 0.00 0.01 0.00 0.03 0.02 0.01 38 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.04 39 1 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.03 0.02 40 1 0.00 0.00 0.00 0.01 0.01 0.00 0.06 0.04 0.04 41 1 0.01 -0.02 0.00 0.00 -0.04 0.03 0.03 -0.07 0.08 42 1 0.01 -0.01 -0.02 -0.02 0.00 -0.02 0.08 -0.11 -0.13 43 1 -0.17 -0.32 0.31 0.02 0.12 -0.07 -0.12 0.15 0.04 44 1 0.19 0.36 -0.35 -0.03 -0.11 0.10 0.05 -0.08 0.04 45 1 0.08 0.18 -0.18 -0.05 -0.04 0.03 -0.14 0.00 -0.06 46 1 -0.18 -0.38 0.36 0.07 0.12 -0.09 0.05 0.07 0.01 47 1 -0.01 -0.02 -0.02 -0.02 -0.04 -0.04 -0.11 -0.15 -0.16 48 1 -0.03 0.03 0.04 -0.01 0.00 0.07 -0.19 0.17 0.40 61 62 63 A A A Frequencies -- 951.9846 966.9657 977.9869 Red. masses -- 3.5952 1.2317 9.0089 Frc consts -- 1.9197 0.6786 5.0768 IR Inten -- 6.6959 0.0011 34.3822 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 -0.02 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 0.00 -0.01 -0.01 0.02 0.04 -0.04 0.00 0.00 0.00 5 6 0.03 0.01 0.02 -0.03 -0.06 0.06 0.01 0.00 0.00 6 6 -0.01 0.01 0.01 0.03 0.05 -0.05 0.00 0.00 0.00 7 6 0.00 -0.02 -0.03 -0.01 -0.03 0.02 0.00 -0.01 -0.01 8 6 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 9 7 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.02 0.03 0.00 0.00 0.00 -0.01 -0.01 0.01 11 6 0.12 0.09 -0.11 0.00 0.00 0.00 0.03 0.05 -0.05 12 7 0.02 0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.01 13 6 0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.09 -0.01 0.06 0.00 0.00 0.00 -0.01 -0.01 0.00 15 6 0.02 -0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 16 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.07 0.07 0.04 0.00 0.00 0.00 -0.01 0.01 0.01 22 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 24 8 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 26 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 27 1 0.20 0.17 -0.11 0.00 0.00 0.00 0.03 0.05 -0.05 28 6 -0.07 -0.04 0.03 0.00 0.00 0.00 0.00 -0.03 0.05 29 6 0.02 -0.08 0.24 0.00 0.00 0.00 -0.03 -0.08 0.07 30 6 -0.01 -0.04 0.07 0.00 0.00 0.00 -0.03 -0.01 0.08 31 6 0.03 0.03 0.03 0.00 0.00 0.00 0.06 0.02 0.00 32 6 0.02 -0.01 0.05 0.00 0.00 0.00 -0.02 -0.02 -0.03 33 6 -0.05 0.04 -0.22 0.00 0.00 0.00 0.00 0.07 -0.08 34 1 0.00 -0.01 -0.25 0.00 0.00 0.00 0.17 0.06 -0.10 35 1 -0.20 -0.24 0.40 0.00 0.00 0.00 -0.07 -0.08 0.04 36 8 -0.04 -0.04 -0.03 0.00 0.00 0.00 0.03 -0.04 0.36 37 6 0.09 0.08 0.01 0.00 0.00 0.00 -0.33 -0.22 -0.43 38 8 -0.06 0.00 -0.10 0.00 0.00 0.00 0.24 0.24 -0.05 39 1 0.12 0.10 0.03 0.00 0.00 0.00 -0.03 -0.01 -0.10 40 1 0.17 0.14 0.10 0.00 0.00 0.00 -0.24 -0.15 -0.31 41 1 -0.06 -0.19 0.39 0.00 0.00 0.01 -0.15 -0.18 0.24 42 1 -0.06 0.05 0.01 0.00 0.00 0.00 0.00 0.01 0.00 43 1 0.03 -0.05 0.00 0.11 0.21 -0.21 0.01 0.00 -0.01 44 1 0.00 0.03 -0.02 -0.18 -0.36 0.34 0.00 -0.01 0.01 45 1 0.02 -0.02 0.03 0.21 0.42 -0.40 0.01 0.00 0.00 46 1 0.00 0.00 -0.01 -0.16 -0.32 0.30 0.00 0.00 0.00 47 1 0.06 0.07 0.08 0.00 0.00 0.00 0.00 -0.02 -0.02 48 1 0.03 -0.02 -0.20 0.00 0.00 0.00 0.00 0.00 0.01 64 65 66 A A A Frequencies -- 1003.0907 1019.6516 1021.3143 Red. masses -- 2.2741 3.7820 2.5243 Frc consts -- 1.3482 2.3167 1.5514 IR Inten -- 5.3399 3.6693 5.2497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.02 -0.06 0.03 -0.10 -0.10 -0.12 0.07 2 6 0.02 0.02 -0.01 0.05 -0.02 0.05 0.07 0.04 -0.03 3 6 0.01 -0.01 0.01 0.05 -0.03 -0.01 0.04 -0.04 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 5 6 -0.01 0.00 -0.01 -0.06 -0.01 -0.05 -0.05 -0.02 -0.04 6 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.01 7 6 0.00 0.01 0.01 0.00 0.05 0.05 0.00 0.04 0.04 8 6 0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.00 -0.01 9 7 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 10 6 0.02 0.00 0.01 0.04 0.01 0.01 0.03 0.00 0.03 11 6 0.02 -0.06 -0.03 0.00 -0.16 -0.11 0.00 -0.08 -0.06 12 7 -0.05 0.03 0.05 -0.04 0.11 0.06 -0.08 0.06 0.01 13 6 0.05 0.02 -0.05 -0.03 0.06 0.17 0.06 0.11 -0.09 14 1 0.14 -0.06 -0.02 -0.04 0.21 0.27 0.22 0.03 -0.01 15 6 -0.04 -0.01 0.03 0.14 -0.06 -0.08 -0.07 -0.04 0.05 16 8 0.02 0.01 0.01 -0.05 -0.02 -0.05 0.02 0.01 -0.01 17 7 -0.01 0.06 -0.03 0.11 -0.09 0.02 -0.02 0.00 -0.01 18 6 0.02 -0.03 -0.05 -0.03 0.11 0.13 -0.02 -0.01 -0.01 19 1 -0.03 0.07 0.10 -0.11 -0.05 -0.12 0.07 0.02 0.03 20 1 0.04 -0.06 0.03 0.00 -0.08 -0.17 -0.05 0.11 0.10 21 1 0.10 -0.17 -0.06 -0.37 0.40 0.22 0.13 -0.09 -0.06 22 6 -0.12 -0.12 0.12 -0.03 -0.09 -0.09 0.14 0.01 -0.01 23 6 0.08 0.12 -0.11 0.00 0.05 -0.01 -0.08 0.00 0.06 24 8 -0.01 -0.01 0.04 0.00 0.01 0.01 0.02 -0.01 -0.01 25 1 -0.11 0.39 -0.35 -0.03 -0.01 -0.12 0.13 -0.31 0.24 26 1 0.54 -0.28 0.23 0.07 -0.19 -0.15 -0.27 0.10 -0.09 27 1 0.06 -0.07 -0.03 -0.04 -0.12 -0.10 0.05 -0.09 -0.06 28 6 -0.01 0.00 0.00 -0.04 -0.02 0.01 -0.02 -0.01 0.00 29 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.01 0.01 0.00 0.02 0.03 0.00 0.01 0.01 0.00 33 6 0.01 0.00 0.01 0.01 -0.01 0.04 0.00 -0.01 0.01 34 1 -0.01 0.02 0.02 0.00 0.02 0.06 0.00 0.01 0.02 35 1 0.02 0.02 -0.02 0.07 0.11 -0.09 0.03 0.05 -0.04 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 40 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 41 1 0.00 0.02 -0.01 0.01 0.09 -0.09 0.00 0.03 -0.03 42 1 -0.05 0.02 0.00 -0.10 0.05 0.00 -0.06 0.01 0.01 43 1 0.00 0.01 0.01 0.03 0.04 0.06 0.02 0.04 0.05 44 1 0.01 0.00 0.00 0.01 0.01 0.02 0.01 0.02 0.02 45 1 -0.01 0.00 -0.01 -0.06 -0.02 -0.05 -0.04 -0.03 -0.06 46 1 0.00 -0.01 0.01 0.03 0.00 0.00 0.03 -0.03 0.02 47 1 0.07 0.10 0.14 0.01 0.02 -0.06 0.18 0.24 0.40 48 1 0.04 0.00 -0.18 -0.14 0.10 -0.10 0.14 -0.06 -0.43 67 68 69 A A A Frequencies -- 1041.2823 1047.1579 1074.0969 Red. masses -- 3.0514 2.3419 4.5711 Frc consts -- 1.9494 1.5130 3.1071 IR Inten -- 1.1333 3.2782 131.9402 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.05 -0.08 0.01 -0.02 0.00 0.00 0.00 2 6 -0.06 0.02 -0.01 0.09 -0.03 0.00 0.00 0.00 0.00 3 6 -0.07 0.03 0.00 0.08 -0.08 -0.05 0.00 0.00 0.00 4 6 -0.07 0.06 0.03 -0.06 0.07 0.04 0.00 0.00 0.00 5 6 0.14 0.07 0.14 0.02 0.05 0.06 0.00 0.00 0.00 6 6 0.09 -0.10 -0.06 0.10 -0.11 -0.06 0.00 0.00 0.00 7 6 -0.06 -0.07 -0.10 -0.07 0.03 0.00 0.00 0.00 0.00 8 6 -0.01 0.02 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 9 7 0.00 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 10 6 0.03 0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 11 6 0.08 -0.07 0.02 -0.07 0.03 -0.04 0.00 0.00 0.01 12 7 -0.12 0.06 -0.04 0.09 -0.02 0.05 0.00 0.00 -0.01 13 6 -0.04 0.03 -0.04 0.04 0.00 0.03 0.00 0.00 0.00 14 1 -0.10 0.04 -0.08 0.13 -0.02 0.09 -0.02 0.01 -0.01 15 6 0.03 -0.03 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 16 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 7 0.02 -0.03 -0.01 -0.01 0.02 0.01 0.00 0.00 0.00 18 6 -0.04 0.04 0.02 0.03 -0.03 -0.01 0.00 0.00 0.00 19 1 -0.01 0.05 0.04 0.01 -0.05 -0.05 0.00 0.00 -0.01 20 1 -0.04 0.06 0.05 0.03 -0.04 -0.05 0.00 0.00 -0.01 21 1 0.01 0.00 0.01 -0.03 0.02 0.01 -0.01 0.01 0.01 22 6 0.06 -0.08 -0.02 -0.04 0.05 0.01 0.00 0.00 0.00 23 6 -0.06 0.09 0.01 0.04 -0.07 0.00 0.00 0.00 0.00 24 8 0.04 0.01 0.04 -0.03 0.00 -0.04 0.00 0.00 0.00 25 1 0.06 -0.17 0.00 -0.04 0.10 0.01 0.00 0.00 -0.01 26 1 -0.03 -0.13 -0.11 0.00 0.10 0.07 0.00 -0.01 -0.01 27 1 0.25 -0.17 0.01 -0.21 0.12 -0.03 0.03 0.00 0.01 28 6 -0.01 0.02 0.01 0.00 -0.02 0.00 -0.02 -0.01 -0.03 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.01 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.11 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.08 0.01 32 6 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 -0.03 33 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.03 0.02 0.01 34 1 -0.02 0.02 0.00 0.02 -0.01 0.01 0.02 0.03 0.02 35 1 -0.02 -0.03 0.02 0.03 0.04 -0.04 0.13 0.24 -0.31 36 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.19 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.19 -0.31 38 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 -0.13 0.06 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.21 0.27 -0.36 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.19 -0.16 41 1 -0.02 0.01 0.01 0.02 0.01 -0.03 0.16 0.30 -0.31 42 1 -0.03 0.00 -0.01 0.09 -0.03 0.02 0.00 -0.01 0.00 43 1 -0.42 0.01 -0.21 -0.46 0.12 -0.12 0.00 0.00 0.00 44 1 0.03 -0.20 -0.19 0.04 -0.19 -0.18 0.00 0.00 0.00 45 1 0.06 0.19 0.24 -0.04 0.15 0.13 0.00 0.00 0.00 46 1 -0.38 0.15 -0.05 -0.47 0.17 -0.06 0.00 0.00 0.00 47 1 0.03 -0.09 -0.01 0.00 0.14 0.08 0.00 0.00 0.00 48 1 0.15 -0.15 0.13 -0.20 0.21 -0.18 0.01 -0.02 0.02 70 71 72 A A A Frequencies -- 1085.5153 1121.0819 1137.0306 Red. masses -- 2.2388 2.9581 2.1274 Frc consts -- 1.5543 2.1904 1.6205 IR Inten -- 12.2629 17.3656 14.8757 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.12 0.01 -0.02 0.00 -0.02 0.03 0.04 2 6 0.02 0.01 -0.05 0.00 0.02 0.02 -0.04 -0.02 -0.07 3 6 0.02 -0.03 -0.01 -0.03 0.04 0.02 0.04 -0.09 -0.07 4 6 0.00 0.01 0.01 0.00 -0.02 -0.02 -0.02 0.08 0.07 5 6 -0.01 0.00 -0.01 0.01 0.01 0.01 0.00 -0.04 -0.04 6 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.03 -0.03 7 6 0.00 0.02 0.02 -0.01 -0.02 -0.03 0.03 0.07 0.09 8 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.02 -0.02 9 7 0.00 0.01 0.01 0.00 -0.02 -0.02 0.02 0.04 0.05 10 6 -0.03 0.00 0.00 0.02 -0.01 0.02 -0.05 0.01 -0.02 11 6 -0.01 0.05 0.03 0.04 0.09 -0.05 0.03 0.02 0.03 12 7 -0.01 -0.06 -0.04 0.01 -0.01 0.01 0.00 -0.05 -0.02 13 6 -0.10 0.09 -0.12 -0.01 0.00 -0.02 -0.01 0.01 0.02 14 1 -0.20 0.12 -0.18 -0.01 -0.01 -0.03 -0.13 0.10 0.00 15 6 -0.03 0.01 0.00 -0.01 0.01 0.00 0.07 -0.03 -0.01 16 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 17 7 0.04 0.01 0.05 0.00 0.01 0.01 0.02 -0.04 -0.03 18 6 0.08 -0.02 0.08 0.01 -0.01 0.01 -0.05 0.04 -0.02 19 1 0.00 -0.24 -0.27 0.01 -0.04 -0.04 -0.05 0.15 0.15 20 1 0.08 -0.17 -0.31 0.01 -0.02 -0.04 -0.03 0.04 0.13 21 1 -0.35 0.39 0.19 -0.03 0.04 0.02 0.11 -0.15 -0.05 22 6 -0.08 -0.01 -0.09 0.00 0.00 -0.01 0.00 0.00 0.02 23 6 0.06 -0.03 0.00 0.01 -0.01 0.00 -0.01 0.02 -0.01 24 8 0.01 0.02 0.03 0.00 0.00 0.00 0.01 0.00 0.01 25 1 -0.08 0.00 -0.20 0.00 -0.01 -0.02 -0.01 0.08 0.05 26 1 0.07 -0.06 -0.06 0.00 0.01 0.00 0.01 -0.01 0.00 27 1 0.01 0.02 0.02 0.05 0.12 -0.05 0.12 -0.08 0.02 28 6 0.02 0.01 0.00 -0.08 -0.11 0.05 0.03 0.03 0.01 29 6 0.00 0.00 0.01 -0.09 -0.07 -0.08 -0.03 -0.02 -0.04 30 6 0.00 0.00 -0.01 0.03 -0.04 0.17 0.01 0.00 0.04 31 6 0.00 0.00 0.00 0.11 0.13 -0.01 0.03 0.04 0.01 32 6 -0.01 -0.01 0.00 -0.01 0.02 -0.08 -0.04 -0.04 -0.03 33 6 0.00 0.01 -0.01 0.01 -0.04 0.13 0.03 0.03 0.02 34 1 0.00 -0.01 -0.02 0.24 0.17 0.21 0.20 0.18 0.07 35 1 -0.03 -0.04 0.04 0.03 0.08 -0.14 -0.15 -0.23 0.18 36 8 0.00 0.00 0.00 -0.05 -0.06 -0.02 -0.02 -0.02 0.00 37 6 0.00 0.00 0.00 -0.03 -0.01 0.04 0.01 0.00 0.00 38 8 0.00 0.00 0.00 0.00 0.03 -0.11 -0.01 0.00 -0.02 39 1 0.00 0.00 -0.01 0.09 0.02 0.19 0.03 0.03 0.01 40 1 -0.01 -0.01 -0.01 0.27 0.16 0.25 0.06 0.05 0.09 41 1 -0.01 -0.04 0.04 0.11 0.34 -0.52 -0.02 0.02 -0.08 42 1 0.06 -0.03 0.02 -0.03 0.00 -0.02 0.08 0.01 0.06 43 1 -0.01 0.02 0.02 -0.03 -0.02 -0.04 0.22 0.03 0.15 44 1 0.00 0.00 -0.01 0.02 0.03 0.05 -0.14 -0.16 -0.24 45 1 0.00 -0.03 -0.03 -0.03 0.08 0.06 0.19 -0.33 -0.24 46 1 -0.02 0.01 0.01 0.07 -0.04 0.00 -0.28 0.14 0.00 47 1 0.06 0.07 0.22 0.04 -0.05 0.00 -0.12 0.14 0.02 48 1 0.24 -0.20 -0.04 0.04 -0.05 -0.01 0.08 -0.07 0.04 73 74 75 A A A Frequencies -- 1149.3085 1153.1877 1154.8488 Red. masses -- 1.6045 1.7357 1.5520 Frc consts -- 1.2487 1.3600 1.2196 IR Inten -- 8.7534 13.8426 12.4215 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.04 0.02 -0.03 0.00 0.01 -0.01 2 6 -0.02 0.01 -0.01 -0.04 -0.01 0.01 0.01 -0.01 0.00 3 6 -0.01 -0.01 -0.01 -0.04 0.01 -0.02 0.01 0.00 0.00 4 6 -0.02 0.03 0.02 -0.03 0.05 0.03 0.01 -0.01 -0.01 5 6 0.01 -0.02 -0.01 0.03 -0.02 -0.01 -0.01 0.01 0.00 6 6 -0.01 -0.01 -0.01 -0.02 -0.02 -0.03 0.00 0.00 0.01 7 6 0.01 0.02 0.03 0.03 0.02 0.04 -0.01 -0.01 -0.01 8 6 0.01 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 9 7 0.01 0.00 0.01 0.01 0.01 0.02 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 6 0.03 0.05 0.01 0.04 -0.05 -0.01 -0.01 -0.02 0.00 12 7 0.02 -0.01 0.00 -0.01 0.09 0.04 -0.01 0.00 0.00 13 6 -0.03 0.00 -0.02 0.02 -0.05 -0.02 0.01 0.00 0.01 14 1 -0.10 0.07 -0.02 0.24 -0.27 -0.02 0.03 -0.02 0.01 15 6 0.03 -0.01 -0.01 -0.09 0.03 0.02 -0.01 0.00 0.00 16 8 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 17 7 0.01 -0.02 -0.01 -0.01 0.07 0.02 0.00 0.01 0.00 18 6 -0.02 0.02 -0.01 0.03 -0.08 0.04 0.00 -0.01 0.01 19 1 -0.04 0.08 0.08 0.22 -0.28 -0.27 0.02 -0.03 -0.03 20 1 0.00 -0.01 0.06 -0.05 0.14 -0.11 0.00 0.01 -0.01 21 1 0.04 -0.08 -0.02 -0.06 0.23 0.02 -0.01 0.02 0.00 22 6 -0.01 0.01 0.01 0.02 -0.02 -0.02 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 25 1 -0.01 0.04 0.02 0.02 -0.11 -0.04 0.00 -0.01 -0.01 26 1 0.00 0.01 0.01 -0.01 -0.04 -0.05 0.00 -0.01 -0.01 27 1 0.12 0.10 0.00 0.04 0.00 0.00 -0.03 -0.05 0.00 28 6 -0.07 -0.07 -0.01 0.00 0.00 0.00 0.03 0.03 -0.01 29 6 0.03 0.00 0.06 0.00 0.00 0.00 -0.01 0.00 -0.02 30 6 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.01 31 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 32 6 0.07 0.07 0.02 0.00 0.00 0.00 -0.03 -0.04 0.00 33 6 -0.05 -0.07 0.00 0.00 0.00 0.00 0.03 0.04 -0.01 34 1 -0.33 -0.30 -0.08 -0.01 0.00 0.00 0.14 0.13 0.02 35 1 0.27 0.43 -0.38 0.01 0.02 -0.02 -0.10 -0.16 0.14 36 8 0.03 0.00 -0.01 0.00 0.00 0.00 0.02 -0.05 0.00 37 6 -0.06 0.04 0.01 0.00 0.00 0.00 -0.09 0.15 -0.01 38 8 0.03 0.00 -0.01 0.00 0.00 0.00 0.03 -0.05 0.01 39 1 -0.05 -0.19 0.19 0.00 -0.01 0.01 -0.11 -0.45 0.38 40 1 0.13 0.02 -0.24 0.02 0.01 0.00 0.44 0.15 -0.51 41 1 0.06 0.07 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 42 1 0.00 0.01 0.01 -0.02 0.03 0.02 0.01 0.00 0.00 43 1 0.13 -0.01 0.06 0.32 -0.04 0.12 -0.06 0.01 -0.02 44 1 -0.07 -0.08 -0.12 -0.16 -0.17 -0.26 0.03 0.03 0.05 45 1 0.09 -0.13 -0.09 0.15 -0.20 -0.13 -0.03 0.04 0.03 46 1 -0.11 0.06 0.00 -0.16 0.08 0.00 0.04 -0.02 0.00 47 1 -0.03 0.03 0.02 0.11 -0.22 -0.09 0.00 0.00 0.00 48 1 0.08 -0.08 0.02 -0.18 0.18 0.07 -0.03 0.03 0.00 76 77 78 A A A Frequencies -- 1164.2900 1171.1849 1181.3458 Red. masses -- 1.3601 4.0057 1.4920 Frc consts -- 1.0863 3.2373 1.2268 IR Inten -- 1.1039 64.0446 4.1941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.08 0.02 -0.13 0.00 -0.05 -0.01 2 6 0.01 -0.01 -0.02 0.00 0.05 0.04 0.04 0.05 0.06 3 6 0.02 -0.01 0.00 -0.01 0.02 0.02 -0.05 0.06 0.04 4 6 0.01 -0.01 -0.01 -0.04 0.02 0.00 -0.02 0.01 0.00 5 6 -0.01 0.01 0.00 0.02 -0.02 -0.01 0.01 0.02 0.03 6 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.02 -0.03 -0.04 7 6 -0.01 0.00 -0.01 0.00 0.01 0.01 0.02 0.00 0.01 8 6 0.00 0.01 0.01 0.01 -0.02 -0.02 -0.02 -0.02 -0.03 9 7 -0.01 0.01 0.00 0.04 -0.08 -0.05 0.03 -0.03 -0.02 10 6 -0.01 0.00 -0.01 0.03 0.08 0.08 0.05 0.00 0.05 11 6 0.00 0.02 0.01 -0.08 0.12 0.04 -0.06 0.01 -0.03 12 7 0.01 -0.03 -0.01 -0.13 -0.18 -0.15 0.02 -0.02 0.00 13 6 -0.02 0.01 0.01 0.20 0.05 0.20 -0.02 0.02 -0.01 14 1 -0.07 0.06 0.00 0.19 -0.14 0.08 -0.10 0.15 0.02 15 6 0.03 -0.01 -0.01 -0.07 0.04 0.01 0.03 -0.01 -0.01 16 8 0.00 0.00 0.00 0.01 -0.02 -0.02 -0.01 0.00 0.00 17 7 0.05 0.02 -0.05 -0.02 0.03 -0.01 0.02 -0.01 -0.01 18 6 -0.10 -0.07 0.05 0.04 -0.03 0.04 -0.03 0.00 0.00 19 1 0.46 -0.26 -0.24 0.05 -0.15 -0.16 0.04 0.01 0.01 20 1 -0.29 0.57 0.17 0.02 -0.03 -0.14 -0.05 0.08 0.06 21 1 0.18 0.15 -0.12 -0.11 0.17 0.07 0.05 -0.02 -0.03 22 6 -0.01 0.00 0.02 0.01 -0.02 0.00 -0.01 0.01 0.01 23 6 0.02 0.01 -0.02 -0.02 0.05 0.00 0.02 -0.02 0.00 24 8 0.00 0.00 0.01 0.04 0.00 0.04 0.00 0.00 0.00 25 1 -0.02 0.18 0.10 0.02 -0.12 -0.11 -0.02 0.09 0.04 26 1 0.03 -0.12 -0.08 0.03 -0.05 -0.01 0.01 0.01 0.01 27 1 0.02 0.00 0.00 0.39 -0.24 -0.02 -0.28 0.08 -0.01 28 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 29 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.01 -0.01 30 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 32 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.01 0.01 33 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 34 1 -0.02 -0.02 -0.01 -0.01 -0.02 0.00 0.08 0.07 0.01 35 1 0.02 0.02 -0.02 0.02 0.03 -0.02 -0.04 -0.08 0.08 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 38 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 39 1 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 40 1 -0.01 -0.01 0.01 -0.02 -0.02 -0.01 -0.02 -0.02 -0.04 41 1 0.00 0.01 0.00 0.00 -0.02 0.02 0.00 0.00 -0.01 42 1 0.01 0.00 0.00 0.14 -0.12 -0.06 -0.05 0.00 -0.01 43 1 -0.12 0.02 -0.04 0.04 0.00 0.02 0.42 -0.10 0.12 44 1 0.06 0.07 0.11 -0.04 -0.04 -0.07 -0.27 -0.32 -0.48 45 1 -0.03 0.03 0.02 0.08 -0.10 -0.06 -0.15 0.26 0.20 46 1 0.04 -0.02 0.00 -0.17 0.06 -0.04 0.11 -0.02 0.04 47 1 -0.04 0.06 0.02 -0.13 0.18 -0.09 0.06 -0.02 0.04 48 1 0.04 -0.04 0.00 0.24 -0.29 -0.11 0.10 -0.11 -0.08 79 80 81 A A A Frequencies -- 1194.3020 1205.0640 1218.1486 Red. masses -- 1.4989 1.4148 1.3605 Frc consts -- 1.2597 1.2105 1.1895 IR Inten -- 8.4147 0.5092 1.5924 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 0.00 0.01 0.01 0.00 0.01 0.00 2 6 0.00 0.06 0.06 -0.01 -0.01 -0.02 0.00 0.00 -0.01 3 6 -0.05 0.05 0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 4 6 -0.05 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.06 -0.05 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.03 0.03 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 0.03 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 9 7 0.01 -0.03 -0.03 0.00 0.00 0.00 0.00 0.01 0.01 10 6 0.06 0.00 0.05 -0.02 0.01 -0.01 0.03 -0.03 0.00 11 6 -0.05 0.00 -0.03 0.04 0.04 -0.02 -0.02 -0.02 0.01 12 7 0.03 0.00 0.01 0.00 0.01 0.01 -0.01 0.00 -0.01 13 6 -0.02 0.00 -0.02 0.00 -0.01 0.00 0.01 -0.01 0.01 14 1 -0.07 0.08 0.00 0.02 -0.03 -0.01 -0.02 -0.01 -0.01 15 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.02 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 20 1 -0.02 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 -0.01 21 1 0.02 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 22 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 24 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.01 0.05 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.01 26 1 0.00 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 27 1 -0.30 0.10 -0.01 0.18 0.04 -0.03 -0.20 -0.04 0.03 28 6 0.00 -0.01 0.01 -0.07 -0.09 0.04 0.06 0.07 -0.02 29 6 0.00 0.01 -0.01 0.01 0.01 0.00 -0.01 -0.01 -0.01 30 6 0.00 0.01 -0.02 -0.03 0.00 -0.06 0.01 0.00 0.06 31 6 -0.01 -0.02 0.00 -0.05 -0.07 0.00 0.06 0.06 -0.01 32 6 0.00 0.00 0.01 0.02 0.00 0.04 -0.01 0.00 -0.04 33 6 0.01 0.02 0.00 0.02 0.03 0.00 -0.01 -0.02 0.01 34 1 0.10 0.08 0.02 0.26 0.24 0.07 -0.22 -0.20 -0.05 35 1 -0.04 -0.07 0.08 -0.04 -0.09 0.16 0.01 0.02 -0.07 36 8 0.01 0.00 0.00 0.03 0.01 -0.02 -0.01 -0.05 -0.01 37 6 0.00 0.00 0.00 0.01 0.00 0.02 0.01 0.01 0.00 38 8 0.00 0.00 0.01 -0.01 0.02 0.01 -0.04 0.01 -0.02 39 1 0.01 0.00 0.01 0.24 0.18 0.25 0.45 0.31 0.49 40 1 -0.05 -0.04 -0.06 -0.42 -0.29 -0.42 -0.28 -0.19 -0.31 41 1 0.02 0.03 -0.04 0.14 0.27 -0.27 -0.08 -0.14 0.14 42 1 -0.24 0.08 -0.05 0.07 -0.03 0.01 -0.16 0.08 0.00 43 1 -0.17 0.04 -0.04 0.01 0.00 0.00 -0.03 0.01 0.00 44 1 0.12 0.16 0.23 0.00 0.00 0.00 -0.02 -0.02 -0.03 45 1 0.33 -0.45 -0.30 -0.03 0.03 0.02 -0.01 0.01 0.01 46 1 -0.40 0.10 -0.10 0.04 -0.01 0.01 0.00 0.00 0.00 47 1 0.08 -0.08 0.00 -0.01 0.00 0.00 -0.06 0.06 -0.01 48 1 0.09 -0.11 -0.04 -0.03 0.03 0.02 0.04 -0.04 0.00 82 83 84 A A A Frequencies -- 1223.9227 1247.4869 1257.7405 Red. masses -- 1.5548 1.6657 1.5021 Frc consts -- 1.3723 1.5273 1.4000 IR Inten -- 0.4719 75.6051 40.6115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.02 2 6 0.00 -0.01 -0.05 0.01 0.05 0.01 -0.02 0.04 0.01 3 6 0.02 -0.02 -0.01 0.01 -0.01 0.00 0.00 -0.02 -0.02 4 6 0.01 -0.01 0.00 0.00 0.01 0.01 0.01 0.02 0.02 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.01 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 7 6 0.00 0.02 0.02 -0.01 0.00 0.00 -0.02 0.01 0.00 8 6 0.07 -0.01 0.02 -0.05 -0.01 -0.04 -0.04 -0.03 -0.05 9 7 -0.02 0.04 0.03 0.02 -0.02 -0.01 0.03 -0.01 0.01 10 6 0.08 -0.10 -0.03 -0.02 0.05 0.03 0.00 0.03 0.03 11 6 0.03 0.03 0.00 -0.01 -0.05 -0.02 0.00 -0.02 -0.01 12 7 -0.01 0.01 -0.02 0.03 0.08 0.04 0.04 0.04 0.03 13 6 0.02 -0.05 0.04 -0.01 -0.10 0.01 -0.01 -0.07 -0.01 14 1 -0.08 -0.10 -0.08 -0.26 0.12 -0.03 -0.01 -0.18 -0.09 15 6 -0.01 0.01 0.00 0.06 -0.01 -0.02 -0.08 0.05 0.02 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 17 7 -0.02 0.02 0.01 -0.02 0.08 0.06 -0.02 -0.06 -0.03 18 6 0.02 -0.02 0.00 0.01 -0.05 -0.03 0.02 0.03 0.03 19 1 0.01 -0.04 -0.04 0.07 -0.03 -0.01 -0.06 -0.02 -0.03 20 1 0.01 -0.02 -0.04 -0.02 0.07 0.03 0.04 -0.10 -0.07 21 1 -0.03 0.04 0.01 0.06 -0.02 -0.05 -0.08 0.04 0.06 22 6 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 0.01 23 6 -0.03 0.04 0.00 -0.01 -0.02 0.02 0.01 0.03 -0.03 24 8 0.00 -0.01 0.00 -0.02 -0.01 -0.03 -0.01 0.00 0.00 25 1 0.02 -0.11 -0.07 0.01 -0.34 -0.37 0.01 0.40 0.50 26 1 0.00 -0.03 -0.03 0.03 0.15 0.16 -0.07 -0.29 -0.32 27 1 -0.30 0.09 0.02 0.12 0.07 -0.02 -0.05 0.05 0.00 28 6 -0.01 -0.02 0.03 0.00 0.00 -0.02 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.01 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 31 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 33 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 34 1 0.01 0.01 -0.01 0.05 0.05 0.02 0.01 0.01 0.01 35 1 -0.01 -0.02 0.03 0.00 0.01 -0.02 0.00 -0.01 0.01 36 8 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.12 -0.08 -0.13 0.02 0.01 0.02 0.00 0.00 0.00 40 1 0.05 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.06 0.12 -0.12 -0.03 -0.05 0.05 -0.01 -0.01 0.02 42 1 -0.56 0.30 0.02 0.27 -0.14 0.01 0.16 -0.07 0.02 43 1 -0.14 0.06 -0.01 0.02 -0.01 0.00 -0.08 0.02 -0.01 44 1 -0.10 -0.07 -0.13 0.06 0.03 0.06 0.05 0.02 0.05 45 1 -0.06 0.07 0.05 0.00 0.00 0.00 -0.01 0.01 0.00 46 1 0.06 -0.02 0.01 0.03 0.00 0.02 0.13 -0.01 0.05 47 1 -0.31 0.31 -0.05 -0.35 0.35 -0.06 -0.17 0.13 -0.07 48 1 0.17 -0.16 0.06 0.28 -0.28 -0.01 0.29 -0.29 0.02 85 86 87 A A A Frequencies -- 1265.3503 1278.1219 1289.1317 Red. masses -- 1.7087 1.6303 1.6592 Frc consts -- 1.6119 1.5692 1.6245 IR Inten -- 5.7193 65.9224 21.6553 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.02 0.01 0.00 0.00 0.00 -0.02 0.00 2 6 0.08 -0.03 -0.02 -0.02 -0.01 -0.01 -0.02 0.00 0.00 3 6 0.01 0.06 0.07 0.00 -0.01 0.00 -0.03 -0.01 -0.02 4 6 -0.01 -0.03 -0.04 -0.01 0.00 0.00 -0.01 0.01 0.01 5 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 6 6 -0.02 -0.01 -0.02 -0.03 0.02 0.00 0.00 0.01 0.01 7 6 0.03 -0.04 -0.03 0.02 0.01 0.02 0.00 0.01 0.01 8 6 0.01 0.08 0.09 0.08 -0.02 0.02 0.01 -0.03 -0.03 9 7 -0.08 0.01 -0.03 0.01 -0.02 -0.02 0.03 0.00 0.01 10 6 -0.02 -0.03 -0.05 0.01 0.03 -0.01 0.00 0.01 0.01 11 6 0.00 -0.01 0.00 -0.09 -0.03 0.02 0.00 0.02 0.00 12 7 0.01 0.01 0.02 0.01 0.01 0.00 0.00 -0.04 0.01 13 6 0.03 -0.05 0.01 -0.01 -0.01 -0.01 0.03 -0.01 -0.02 14 1 -0.22 0.24 0.02 -0.01 0.02 0.00 -0.05 0.44 0.26 15 6 -0.02 0.04 -0.01 0.00 0.00 0.00 0.06 -0.01 -0.01 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 17 7 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.06 0.07 0.13 18 6 0.02 0.00 0.01 0.00 0.00 0.00 0.03 -0.05 -0.06 19 1 -0.02 -0.03 -0.04 0.00 0.01 0.00 0.01 0.01 0.04 20 1 0.02 -0.04 -0.05 0.00 0.00 0.00 0.03 -0.02 0.05 21 1 -0.04 0.03 0.03 0.00 0.00 0.00 0.02 -0.07 -0.04 22 6 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 23 6 0.00 0.02 -0.02 0.02 -0.02 0.00 -0.01 0.05 -0.03 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 1 0.01 0.13 0.19 -0.01 0.07 0.07 0.01 -0.03 0.06 26 1 -0.04 -0.18 -0.19 0.00 0.00 -0.01 -0.07 -0.48 -0.54 27 1 0.17 -0.04 -0.01 0.49 0.24 -0.01 0.01 -0.04 0.00 28 6 0.00 0.00 -0.01 -0.05 -0.01 -0.12 0.00 -0.01 0.02 29 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.01 -0.01 30 6 0.00 0.00 0.01 0.05 0.04 0.05 0.00 0.00 -0.02 31 6 0.00 0.00 0.00 -0.02 -0.03 0.02 0.01 0.01 0.00 32 6 0.00 0.00 0.00 -0.03 -0.04 0.03 0.01 0.01 -0.01 33 6 0.00 0.00 0.00 0.03 0.03 0.03 -0.01 -0.01 0.00 34 1 0.02 0.02 0.01 0.32 0.28 0.12 -0.01 -0.01 0.00 35 1 0.01 0.01 -0.01 0.08 0.19 -0.22 -0.01 -0.02 0.04 36 8 0.00 0.00 0.00 0.01 0.01 -0.02 -0.01 -0.01 0.01 37 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 38 8 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 39 1 0.01 0.01 0.01 0.03 0.03 0.03 0.00 -0.01 0.00 40 1 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 41 1 -0.01 -0.03 0.03 -0.11 -0.24 0.26 -0.01 -0.02 0.02 42 1 0.08 -0.07 -0.03 -0.31 0.13 -0.04 -0.05 0.03 0.01 43 1 0.37 -0.12 0.07 -0.21 0.07 -0.04 -0.14 0.04 -0.03 44 1 0.00 0.01 0.01 -0.11 -0.07 -0.13 -0.02 -0.02 -0.03 45 1 0.02 -0.02 -0.01 -0.01 0.02 0.01 0.03 -0.04 -0.02 46 1 -0.43 0.07 -0.15 0.09 -0.03 0.02 0.18 -0.03 0.06 47 1 -0.29 0.38 0.02 0.01 -0.02 0.00 0.09 -0.08 0.03 48 1 -0.15 0.16 -0.04 -0.02 0.02 0.00 -0.15 0.15 -0.05 88 89 90 A A A Frequencies -- 1292.9451 1303.7893 1312.7146 Red. masses -- 3.5312 1.6819 1.9137 Frc consts -- 3.4780 1.6845 1.9430 IR Inten -- 265.5478 66.9953 9.6668 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.04 -0.07 0.02 0.01 -0.01 -0.01 2 6 0.01 0.00 0.01 0.00 0.00 -0.01 -0.03 0.02 0.01 3 6 -0.01 0.01 0.00 -0.08 0.00 -0.04 0.03 -0.02 0.00 4 6 0.00 0.01 0.00 -0.02 0.03 0.01 0.00 -0.02 -0.01 5 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.02 0.01 0.00 6 6 0.02 0.00 0.00 0.01 0.01 0.02 -0.05 0.02 -0.01 7 6 -0.01 0.00 -0.01 0.00 0.01 0.01 0.05 -0.01 0.02 8 6 -0.04 -0.01 -0.03 0.00 -0.05 -0.05 0.12 0.01 0.07 9 7 0.01 0.01 0.01 0.04 0.00 0.02 -0.02 -0.06 -0.07 10 6 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.05 0.07 0.03 11 6 -0.01 -0.03 0.02 -0.01 0.01 0.00 -0.06 -0.01 -0.03 12 7 -0.01 -0.02 -0.01 0.00 -0.01 0.02 0.02 0.05 0.04 13 6 0.01 0.01 0.00 0.06 -0.05 -0.02 -0.02 -0.02 -0.01 14 1 0.04 0.08 0.08 -0.28 0.45 0.09 -0.03 -0.08 -0.06 15 6 0.01 0.00 0.00 -0.04 0.06 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.02 -0.01 0.02 -0.01 0.00 -0.01 17 7 -0.01 0.01 0.02 0.00 -0.04 -0.11 0.01 0.01 0.03 18 6 0.01 -0.01 -0.01 0.00 0.02 0.06 -0.01 0.00 -0.02 19 1 0.00 0.00 0.01 -0.01 -0.08 -0.10 0.01 0.03 0.04 20 1 0.01 0.00 0.01 0.00 -0.01 -0.12 -0.01 0.01 0.05 21 1 0.00 -0.01 -0.01 -0.06 0.11 0.06 0.03 -0.04 -0.02 22 6 0.00 0.00 0.00 0.02 -0.02 0.04 -0.01 0.00 -0.02 23 6 0.00 0.01 -0.01 -0.03 0.01 0.00 0.04 -0.05 0.00 24 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 25 1 0.00 -0.01 0.02 0.02 0.00 -0.03 -0.02 0.10 0.09 26 1 -0.01 -0.11 -0.11 0.02 0.21 0.25 -0.01 0.03 0.00 27 1 -0.23 -0.05 0.03 0.08 -0.10 -0.01 0.38 -0.30 -0.07 28 6 0.07 0.11 -0.09 0.01 0.01 0.01 0.05 0.03 0.04 29 6 -0.02 -0.07 0.12 0.00 0.00 0.00 0.00 -0.01 0.02 30 6 0.02 -0.05 0.19 -0.01 -0.01 0.00 -0.05 -0.05 0.00 31 6 -0.13 -0.14 -0.01 0.00 0.00 -0.01 -0.01 0.02 -0.06 32 6 -0.09 -0.12 0.05 0.00 0.01 0.00 0.02 0.03 -0.02 33 6 0.10 0.12 -0.04 0.00 0.00 0.00 0.01 0.01 0.01 34 1 -0.23 -0.17 -0.15 -0.07 -0.07 -0.02 -0.29 -0.28 -0.09 35 1 0.03 0.12 -0.23 -0.02 -0.05 0.06 -0.11 -0.23 0.26 36 8 0.06 0.09 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 37 6 -0.03 -0.05 0.05 0.00 0.00 0.00 0.00 0.00 -0.01 38 8 0.03 0.07 -0.10 0.00 0.00 0.00 0.01 0.00 0.01 39 1 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 -0.03 0.06 0.01 0.01 0.01 0.04 0.03 0.04 41 1 0.25 0.46 -0.45 0.04 0.06 -0.07 0.13 0.25 -0.25 42 1 0.09 -0.03 0.02 -0.04 0.03 0.02 -0.17 0.02 -0.09 43 1 0.06 -0.02 0.01 -0.21 0.06 -0.05 -0.23 0.07 -0.05 44 1 0.05 0.03 0.06 -0.03 -0.03 -0.04 -0.16 -0.10 -0.19 45 1 0.01 -0.01 -0.01 0.10 -0.11 -0.06 -0.03 0.03 0.01 46 1 0.00 0.00 0.01 0.33 -0.06 0.11 0.00 -0.02 -0.02 47 1 0.04 -0.02 0.01 -0.12 0.17 0.03 -0.01 -0.01 -0.02 48 1 -0.02 0.02 0.00 -0.30 0.30 -0.08 0.06 -0.07 0.01 91 92 93 A A A Frequencies -- 1333.7564 1350.8448 1358.8495 Red. masses -- 1.8919 1.9965 2.3415 Frc consts -- 1.9829 2.1465 2.5474 IR Inten -- 46.9746 19.0123 137.4621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.01 0.00 0.02 0.01 0.00 -0.02 0.00 2 6 -0.05 0.02 0.01 0.02 -0.03 -0.02 -0.01 0.02 0.02 3 6 0.07 -0.03 0.00 0.00 0.03 0.04 0.00 -0.02 -0.02 4 6 0.04 -0.02 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 5 6 -0.03 0.01 -0.01 0.02 -0.03 -0.02 -0.01 0.02 0.01 6 6 -0.02 -0.01 -0.02 0.04 0.00 0.02 -0.02 0.00 -0.01 7 6 0.02 0.00 0.01 -0.07 0.02 -0.02 0.03 -0.01 0.01 8 6 0.03 0.03 0.05 -0.05 -0.03 -0.06 0.02 0.01 0.02 9 7 -0.03 -0.02 -0.03 0.03 0.03 0.05 -0.01 -0.01 -0.02 10 6 -0.01 0.02 0.01 0.06 -0.04 -0.04 -0.02 0.02 0.01 11 6 0.01 -0.01 0.01 -0.08 -0.05 0.02 0.02 -0.03 0.00 12 7 0.05 -0.05 0.04 0.00 -0.02 -0.03 -0.01 0.03 -0.02 13 6 -0.01 -0.08 -0.09 -0.01 0.02 0.00 0.00 0.05 0.04 14 1 0.23 0.43 0.50 0.09 -0.03 0.05 -0.18 -0.21 -0.30 15 6 -0.01 0.03 -0.01 0.01 -0.01 0.00 0.07 -0.06 0.00 16 8 0.02 0.00 0.03 0.00 0.00 0.00 0.02 0.02 0.04 17 7 -0.02 -0.02 -0.07 0.00 0.00 0.00 -0.09 -0.03 -0.13 18 6 0.01 0.01 0.04 0.00 0.00 0.00 0.02 0.01 0.04 19 1 -0.03 -0.08 -0.10 0.00 0.00 0.00 -0.09 -0.09 -0.12 20 1 0.01 -0.02 -0.12 0.00 0.00 0.00 0.02 -0.04 -0.16 21 1 -0.05 0.08 0.05 0.00 0.00 0.00 -0.06 0.05 0.06 22 6 0.03 -0.01 0.05 0.00 0.01 0.01 0.00 0.16 0.18 23 6 -0.09 0.09 -0.01 0.00 0.01 0.00 0.06 -0.04 0.00 24 8 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 -0.03 25 1 0.04 -0.17 -0.16 0.00 -0.03 -0.03 0.03 -0.39 -0.31 26 1 0.00 0.02 0.06 0.01 -0.04 -0.03 0.08 -0.43 -0.38 27 1 -0.05 0.13 0.02 0.38 0.59 0.03 -0.06 0.16 0.02 28 6 0.00 0.00 -0.01 -0.02 0.01 -0.07 0.00 0.00 0.00 29 6 0.00 0.00 0.01 0.01 -0.01 0.06 0.00 0.00 0.01 30 6 0.00 0.00 0.00 -0.03 -0.02 -0.02 0.00 0.00 0.00 31 6 0.00 0.00 -0.01 -0.01 0.04 -0.13 0.00 0.00 -0.01 32 6 0.00 0.00 0.00 0.04 0.05 0.00 0.00 0.00 0.00 33 6 0.01 0.00 0.01 0.03 0.00 0.08 0.00 0.00 0.00 34 1 -0.03 -0.01 0.00 -0.17 -0.18 0.03 -0.01 -0.01 0.00 35 1 -0.01 -0.02 0.02 -0.12 -0.27 0.36 -0.01 -0.02 0.02 36 8 0.00 0.00 0.00 -0.01 -0.02 0.03 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.01 -0.01 0.03 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.03 0.01 0.03 0.00 0.00 0.00 40 1 0.00 0.00 0.01 0.04 0.04 0.07 0.00 0.00 0.01 41 1 0.00 0.01 -0.01 0.08 0.12 -0.09 0.01 0.02 -0.02 42 1 -0.01 -0.02 -0.04 -0.08 0.08 0.05 0.05 -0.04 -0.02 43 1 0.03 0.00 0.01 0.18 -0.04 0.05 -0.07 0.02 -0.02 44 1 -0.02 0.01 0.00 0.09 0.06 0.11 -0.03 -0.02 -0.04 45 1 -0.10 0.10 0.06 -0.03 0.05 0.04 0.02 -0.03 -0.02 46 1 -0.20 0.04 -0.07 -0.05 0.02 -0.01 0.03 -0.01 0.00 47 1 0.19 -0.27 -0.02 0.01 0.00 0.01 0.05 -0.02 0.03 48 1 0.26 -0.24 0.03 0.01 0.00 0.04 -0.06 0.05 -0.02 94 95 96 A A A Frequencies -- 1371.7246 1383.4034 1403.7611 Red. masses -- 2.1507 1.5321 2.2269 Frc consts -- 2.3843 1.7276 2.5854 IR Inten -- 41.4245 24.1123 34.8810 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.02 0.04 0.01 0.00 -0.11 0.08 0.02 2 6 0.05 0.02 0.04 0.08 -0.04 -0.01 0.13 -0.06 0.01 3 6 -0.09 -0.05 -0.10 -0.04 0.04 0.02 -0.08 0.01 -0.03 4 6 0.03 -0.01 0.00 -0.06 0.01 -0.02 -0.03 0.00 -0.02 5 6 -0.04 0.09 0.07 0.02 -0.01 0.00 -0.01 0.06 0.06 6 6 -0.04 -0.03 -0.05 0.02 0.02 0.03 0.01 -0.02 -0.01 7 6 0.12 -0.04 0.02 -0.01 -0.01 -0.01 0.04 -0.02 0.00 8 6 0.00 0.07 0.08 0.01 -0.02 -0.02 -0.03 0.03 0.02 9 7 -0.06 0.00 -0.03 -0.01 0.01 0.01 -0.04 0.04 0.02 10 6 -0.01 0.02 0.02 -0.01 -0.01 -0.02 0.06 -0.06 -0.04 11 6 0.06 -0.06 0.02 -0.03 0.03 -0.01 -0.07 0.04 -0.01 12 7 -0.03 -0.03 -0.05 0.01 -0.02 0.03 0.09 -0.01 0.06 13 6 -0.01 0.03 0.01 -0.12 0.03 -0.04 0.01 -0.01 0.01 14 1 0.21 -0.04 0.14 0.61 -0.13 0.44 -0.28 -0.09 -0.30 15 6 -0.01 0.00 0.00 0.02 -0.02 0.00 0.00 0.01 0.01 16 8 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 17 7 0.02 0.01 0.03 0.00 -0.01 -0.02 0.01 0.00 0.01 18 6 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 19 1 0.02 0.02 0.03 -0.01 0.00 -0.01 0.02 0.00 -0.01 20 1 0.00 0.01 0.04 0.00 -0.01 -0.02 0.00 -0.02 0.00 21 1 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 22 6 0.00 -0.03 -0.04 -0.01 0.04 0.03 0.01 -0.01 0.01 23 6 -0.01 0.01 0.00 0.00 -0.02 -0.01 -0.06 0.07 -0.01 24 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.02 25 1 -0.01 0.07 0.06 0.00 -0.12 -0.08 0.02 -0.09 -0.10 26 1 0.00 0.06 0.06 0.03 -0.07 -0.06 -0.02 -0.03 -0.03 27 1 -0.25 0.59 0.08 0.10 -0.24 -0.04 0.18 -0.43 -0.06 28 6 -0.03 0.00 -0.04 0.01 0.00 0.02 -0.01 -0.01 -0.03 29 6 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.01 0.01 30 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 31 6 0.00 0.01 -0.05 0.00 0.00 0.02 -0.01 0.00 -0.03 32 6 0.01 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 33 6 0.02 0.00 0.03 -0.01 0.00 -0.01 0.02 0.01 0.02 34 1 -0.04 -0.02 0.03 0.01 0.01 -0.01 -0.01 -0.03 0.00 35 1 -0.03 -0.06 0.09 0.01 0.02 -0.04 0.00 -0.02 0.03 36 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 40 1 0.01 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.02 41 1 0.01 0.02 0.00 -0.01 -0.02 0.01 0.00 -0.02 0.02 42 1 0.24 -0.15 -0.02 0.04 -0.02 0.02 0.10 -0.03 0.04 43 1 -0.18 0.03 -0.06 -0.05 0.00 -0.03 -0.03 -0.01 -0.03 44 1 -0.06 -0.04 -0.08 -0.05 -0.06 -0.09 -0.01 -0.04 -0.05 45 1 0.20 -0.26 -0.17 0.10 -0.11 -0.07 0.21 -0.26 -0.16 46 1 0.25 -0.07 0.06 0.16 -0.04 0.04 0.24 -0.07 0.05 47 1 -0.13 0.17 -0.03 -0.30 0.28 -0.09 0.29 -0.25 0.11 48 1 -0.01 0.00 -0.02 0.08 -0.04 0.04 0.20 -0.22 0.03 97 98 99 A A A Frequencies -- 1413.3390 1422.8646 1434.9253 Red. masses -- 2.9540 2.9498 3.3631 Frc consts -- 3.4765 3.5186 4.0799 IR Inten -- 20.2764 77.5738 158.7315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.07 0.09 0.01 0.05 -0.09 -0.02 2 6 0.03 -0.04 -0.02 0.07 -0.05 -0.01 -0.02 0.03 0.02 3 6 0.08 0.06 0.11 -0.01 0.02 0.01 -0.02 -0.01 -0.02 4 6 -0.13 0.02 -0.05 -0.05 0.00 -0.02 0.05 -0.01 0.02 5 6 0.04 -0.08 -0.06 0.01 0.01 0.01 -0.01 0.01 0.01 6 6 0.05 0.11 0.14 0.02 0.01 0.02 -0.03 -0.03 -0.05 7 6 -0.02 -0.02 -0.03 0.00 -0.01 -0.01 0.01 0.01 0.02 8 6 0.11 -0.08 -0.02 0.00 0.00 0.01 -0.02 0.01 0.00 9 7 -0.07 0.01 -0.03 -0.04 0.03 0.01 0.05 -0.03 -0.01 10 6 -0.11 0.06 0.01 0.02 -0.03 -0.03 0.00 0.03 0.01 11 6 0.09 -0.05 0.01 -0.05 -0.07 -0.01 -0.09 -0.04 -0.01 12 7 0.06 -0.04 0.00 -0.08 0.04 -0.04 0.16 -0.10 0.04 13 6 0.01 0.02 0.02 0.06 -0.06 -0.01 -0.06 0.09 0.03 14 1 -0.15 -0.12 -0.23 -0.09 0.23 0.09 0.00 -0.35 -0.27 15 6 -0.02 0.01 0.01 0.01 0.00 0.00 -0.04 0.01 0.01 16 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 17 7 0.02 0.00 0.02 -0.02 0.01 -0.01 0.06 -0.02 0.03 18 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 0.03 0.00 19 1 0.03 0.01 0.01 -0.04 0.00 0.01 0.12 -0.01 -0.04 20 1 0.01 -0.02 0.01 -0.01 0.04 0.00 0.03 -0.13 0.00 21 1 0.01 -0.01 -0.01 -0.03 0.03 0.01 0.12 -0.10 -0.04 22 6 0.01 -0.03 -0.02 -0.01 0.01 0.00 0.01 -0.02 -0.01 23 6 -0.07 0.10 0.00 0.07 -0.08 0.01 -0.14 0.18 -0.01 24 8 0.00 -0.02 -0.01 0.00 0.01 0.01 -0.01 -0.04 -0.03 25 1 0.01 -0.04 -0.06 -0.01 0.11 0.10 0.02 -0.20 -0.20 26 1 -0.03 0.00 0.00 0.01 0.04 0.03 -0.01 -0.09 -0.08 27 1 -0.26 0.34 0.06 0.31 0.59 0.01 0.31 0.37 -0.02 28 6 -0.02 0.00 -0.01 0.11 0.07 0.15 0.09 0.05 0.10 29 6 0.00 -0.01 0.00 0.02 0.04 -0.05 0.01 0.03 -0.03 30 6 0.01 0.01 0.00 -0.08 -0.10 0.02 -0.06 -0.07 0.01 31 6 0.00 0.01 -0.02 0.02 -0.03 0.16 0.02 -0.02 0.11 32 6 0.00 -0.01 0.01 -0.01 0.02 -0.06 -0.01 0.01 -0.05 33 6 0.01 0.01 0.01 -0.08 -0.06 -0.08 -0.05 -0.03 -0.06 34 1 -0.04 -0.01 0.00 0.08 0.10 -0.03 0.03 0.05 -0.03 35 1 0.00 -0.01 0.01 0.02 0.06 -0.13 0.01 0.04 -0.10 36 8 0.00 0.00 0.00 0.01 0.02 -0.02 0.01 0.02 -0.02 37 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 38 8 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 0.01 -0.02 39 1 0.00 0.00 0.01 -0.01 0.03 -0.05 -0.01 0.02 -0.03 40 1 0.00 0.00 0.01 0.03 0.00 -0.08 0.02 0.00 -0.05 41 1 -0.01 -0.01 0.01 0.05 0.10 -0.10 0.04 0.06 -0.07 42 1 0.33 -0.18 -0.01 0.11 -0.04 0.02 -0.15 0.07 -0.02 43 1 -0.27 0.04 -0.10 -0.01 -0.01 -0.02 0.05 0.00 0.03 44 1 -0.27 -0.24 -0.39 -0.04 -0.06 -0.09 0.07 0.08 0.13 45 1 0.00 -0.03 -0.03 0.09 -0.12 -0.08 -0.04 0.07 0.05 46 1 0.09 -0.04 0.01 0.13 -0.04 0.02 -0.08 0.03 -0.01 47 1 0.08 -0.04 0.05 0.19 -0.17 0.06 -0.11 0.15 -0.01 48 1 -0.04 0.02 0.01 0.18 -0.19 0.07 -0.20 0.18 -0.05 100 101 102 A A A Frequencies -- 1449.5849 1452.4612 1475.6556 Red. masses -- 1.3723 1.3595 1.7242 Frc consts -- 1.6989 1.6898 2.2122 IR Inten -- 3.6669 8.7887 48.9991 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 12 7 0.00 0.00 0.00 -0.03 0.02 -0.01 0.02 -0.01 0.00 13 6 0.00 0.00 0.00 0.02 -0.02 -0.01 -0.03 0.04 0.01 14 1 0.00 0.00 0.00 -0.02 0.08 0.05 0.02 -0.09 -0.04 15 6 0.00 0.00 0.00 -0.05 0.03 -0.01 0.10 -0.09 -0.03 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.03 17 7 0.00 0.00 0.00 0.06 -0.02 0.05 -0.12 0.07 -0.02 18 6 0.00 0.00 0.00 -0.08 0.09 0.05 0.02 0.00 0.05 19 1 0.00 0.00 0.00 0.25 -0.17 -0.33 -0.19 -0.16 -0.24 20 1 0.00 0.00 0.00 0.06 -0.42 -0.29 -0.04 -0.02 -0.45 21 1 0.00 0.00 0.00 0.51 -0.43 -0.13 0.28 -0.15 -0.04 22 6 0.00 0.00 0.00 -0.03 0.03 -0.01 0.06 -0.09 0.00 23 6 0.00 0.00 0.00 0.03 -0.03 0.01 -0.02 0.01 -0.01 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 25 1 0.00 0.00 0.00 -0.03 -0.11 -0.05 0.03 0.50 -0.07 26 1 0.00 0.00 0.00 0.07 -0.08 -0.07 -0.44 0.22 0.05 27 1 0.04 0.05 0.00 -0.03 -0.01 0.00 0.02 0.00 0.00 28 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 29 6 -0.03 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.04 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.04 0.04 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 32 6 -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.11 -0.10 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 36 8 -0.04 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.07 0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.01 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.43 -0.30 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.42 -0.29 -0.44 0.00 0.00 0.00 0.00 0.00 -0.01 41 1 -0.02 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 44 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 46 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.02 0.00 48 1 0.00 0.00 0.00 0.03 -0.03 0.01 -0.02 0.01 0.00 103 104 105 A A A Frequencies -- 1490.5694 1496.9052 1506.4453 Red. masses -- 3.1547 2.6544 4.5886 Frc consts -- 4.1296 3.5043 6.1353 IR Inten -- 52.0856 30.1373 32.3697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.02 -0.01 -0.01 0.08 -0.07 -0.01 2 6 0.05 -0.04 -0.03 0.00 0.04 0.04 -0.20 0.17 0.08 3 6 -0.02 0.00 -0.01 -0.02 0.09 0.08 0.14 -0.13 -0.06 4 6 -0.04 0.02 0.00 0.16 -0.07 0.01 -0.05 0.02 -0.01 5 6 0.03 0.00 0.01 -0.10 0.03 -0.02 -0.03 0.00 -0.01 6 6 -0.01 -0.03 -0.03 -0.02 0.04 0.03 0.09 0.04 0.09 7 6 -0.03 0.01 0.00 0.15 -0.03 0.05 -0.08 -0.02 -0.06 8 6 0.01 0.02 0.03 -0.09 -0.08 -0.13 0.04 0.05 0.07 9 7 0.04 -0.03 -0.01 0.00 0.05 0.05 -0.17 0.08 0.00 10 6 -0.05 0.05 0.02 0.02 -0.08 -0.07 0.25 -0.14 -0.04 11 6 0.00 -0.02 -0.04 -0.02 0.01 0.00 -0.12 0.03 -0.02 12 7 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 14 1 -0.01 0.00 0.00 0.01 0.01 0.02 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 21 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 22 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 23 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.02 -0.01 0.00 -0.02 0.03 0.00 -0.04 0.03 26 1 -0.02 0.00 0.00 0.03 0.00 0.01 0.05 -0.02 0.00 27 1 0.18 0.34 -0.02 0.18 0.04 -0.01 0.23 -0.02 -0.04 28 6 -0.02 -0.08 0.17 0.00 -0.02 0.05 0.01 -0.02 0.05 29 6 -0.08 -0.07 -0.05 -0.02 -0.02 -0.01 -0.02 -0.02 0.00 30 6 0.10 0.15 -0.12 0.02 0.04 -0.03 0.02 0.04 -0.04 31 6 0.04 0.03 0.04 0.02 0.01 0.02 0.02 0.02 0.02 32 6 -0.09 -0.12 0.04 -0.02 -0.03 0.01 -0.03 -0.04 0.01 33 6 0.12 0.15 -0.04 0.03 0.04 -0.01 0.03 0.04 -0.02 34 1 -0.42 -0.36 -0.23 -0.10 -0.09 -0.06 -0.10 -0.09 -0.07 35 1 0.02 0.11 -0.23 0.01 0.04 -0.07 0.02 0.05 -0.09 36 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 37 6 -0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 38 8 -0.02 -0.04 0.05 0.00 -0.01 0.01 0.00 -0.01 0.01 39 1 0.12 0.01 0.18 0.03 0.00 0.04 0.03 -0.01 0.05 40 1 0.02 0.06 0.16 0.00 0.01 0.04 -0.01 0.01 0.04 41 1 -0.07 -0.03 -0.12 -0.01 0.00 -0.04 0.00 0.02 -0.06 42 1 -0.19 0.08 -0.02 0.19 -0.05 0.07 0.51 -0.22 0.03 43 1 0.16 -0.03 0.05 -0.54 0.13 -0.15 0.16 -0.08 0.00 44 1 0.09 0.08 0.13 -0.19 -0.14 -0.24 -0.08 -0.16 -0.20 45 1 0.03 0.01 0.03 -0.09 0.00 -0.05 0.05 -0.12 -0.09 46 1 0.11 -0.02 0.04 -0.49 0.09 -0.16 0.23 -0.05 0.06 47 1 0.04 0.03 0.05 0.02 0.02 0.02 -0.10 -0.08 -0.12 48 1 0.02 -0.05 0.06 -0.01 -0.01 0.04 -0.09 0.15 -0.13 106 107 108 A A A Frequencies -- 1512.3799 1516.1791 1527.3379 Red. masses -- 1.1144 1.0887 1.0580 Frc consts -- 1.5018 1.4745 1.4542 IR Inten -- 4.3899 21.4015 11.3056 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.08 0.00 0.00 0.01 0.00 0.00 0.00 2 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.03 0.01 0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 -0.02 -0.01 -0.01 0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 7 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.02 0.01 18 6 0.00 0.00 0.00 0.03 -0.02 0.03 -0.03 -0.04 0.02 19 1 -0.03 -0.01 -0.01 -0.40 -0.03 -0.04 0.06 0.26 0.46 20 1 -0.01 0.02 -0.01 -0.12 0.29 -0.32 -0.05 -0.09 -0.41 21 1 0.00 -0.01 0.00 0.19 -0.09 -0.04 0.38 0.55 -0.28 22 6 0.00 0.00 0.00 -0.03 0.01 -0.05 0.00 0.01 0.01 23 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 -0.03 0.05 -0.02 -0.30 0.47 0.00 0.01 -0.08 26 1 0.05 0.00 0.02 0.49 -0.04 0.15 -0.06 -0.03 -0.05 27 1 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.03 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 35 1 0.01 0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 42 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 43 1 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.38 0.42 0.39 -0.03 -0.04 -0.03 0.01 0.01 0.01 48 1 -0.22 -0.18 0.65 0.01 0.02 -0.06 0.00 0.00 0.01 109 110 111 A A A Frequencies -- 1539.5072 1540.6033 1555.8439 Red. masses -- 2.9588 2.9348 1.3189 Frc consts -- 4.1318 4.1040 1.8811 IR Inten -- 237.4988 21.1309 20.3042 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.03 -0.01 0.01 -0.05 -0.01 -0.03 0.00 0.00 0.00 3 6 -0.05 0.00 -0.02 0.14 0.01 0.08 0.00 0.00 0.00 4 6 0.00 0.02 0.02 0.01 -0.07 -0.08 0.00 0.00 0.00 5 6 0.05 -0.05 -0.02 -0.14 0.14 0.08 0.00 0.00 0.00 6 6 -0.04 0.00 -0.02 0.13 0.00 0.06 0.00 0.00 0.00 7 6 0.02 0.01 0.02 -0.05 -0.04 -0.07 0.00 0.00 0.00 8 6 0.04 -0.02 0.00 -0.12 0.07 0.00 0.00 0.00 0.00 9 7 -0.03 0.01 0.00 0.11 -0.06 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.06 0.04 0.02 0.00 0.00 0.00 11 6 -0.01 -0.02 0.01 0.02 -0.01 0.01 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.06 -0.03 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.03 17 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.05 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 19 1 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.56 0.01 0.02 20 1 -0.01 0.04 -0.02 0.00 0.00 0.00 0.17 -0.50 0.14 21 1 0.01 -0.02 0.00 0.00 0.00 0.00 -0.09 0.23 -0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 -0.10 0.41 26 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.30 0.05 0.17 27 1 -0.05 -0.06 0.01 -0.04 -0.01 0.01 0.00 0.00 0.00 28 6 0.06 0.10 -0.08 0.02 0.03 -0.03 0.00 0.00 0.00 29 6 -0.03 -0.09 0.14 -0.01 -0.03 0.05 0.00 0.00 0.00 30 6 -0.08 -0.03 -0.16 -0.03 -0.01 -0.05 0.00 0.00 0.00 31 6 0.13 0.15 -0.02 0.04 0.05 -0.01 0.00 0.00 0.00 32 6 -0.03 -0.09 0.13 -0.01 -0.03 0.04 0.00 0.00 0.00 33 6 -0.05 -0.04 -0.05 -0.02 -0.02 -0.01 0.00 0.00 0.00 34 1 0.29 0.29 0.05 0.10 0.10 0.02 0.01 0.01 0.00 35 1 0.17 0.30 -0.29 0.05 0.09 -0.09 0.00 0.01 -0.01 36 8 -0.03 -0.04 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 37 6 0.02 0.03 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 38 8 0.01 -0.01 0.04 0.00 0.00 0.01 0.00 0.00 0.00 39 1 -0.02 -0.21 0.08 -0.01 -0.06 0.02 0.00 0.00 0.00 40 1 -0.18 0.00 0.11 -0.06 0.00 0.03 0.00 0.00 0.00 41 1 0.19 0.33 -0.32 0.06 0.10 -0.10 0.00 0.01 -0.01 42 1 0.10 -0.05 0.01 -0.38 0.18 -0.03 0.00 0.00 0.00 43 1 -0.05 0.03 0.01 0.15 -0.10 -0.03 0.00 0.00 0.00 44 1 0.02 0.09 0.10 -0.06 -0.24 -0.29 0.00 0.01 0.01 45 1 -0.08 0.15 0.11 0.25 -0.44 -0.33 0.00 0.00 0.00 46 1 -0.03 0.04 0.02 0.09 -0.11 -0.07 0.00 0.00 0.00 47 1 -0.05 -0.07 -0.06 -0.01 0.02 0.01 0.00 -0.02 0.00 48 1 0.05 0.01 -0.10 -0.04 0.03 0.02 0.01 0.00 -0.02 112 113 114 A A A Frequencies -- 1575.6805 1623.7685 1649.1869 Red. masses -- 1.1473 5.9645 7.1438 Frc consts -- 1.6782 9.2656 11.4477 IR Inten -- 0.0319 3.4389 1.3069 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.03 -0.02 -0.02 -0.03 -0.04 2 6 0.00 0.00 0.00 -0.01 0.13 0.13 0.18 0.18 0.29 3 6 0.00 0.00 0.00 0.15 0.08 0.16 -0.18 -0.08 -0.17 4 6 0.00 0.00 0.00 -0.10 -0.06 -0.11 0.17 0.00 0.09 5 6 0.00 0.00 0.00 -0.03 0.17 0.17 -0.07 -0.02 -0.06 6 6 0.00 0.00 0.00 -0.08 -0.18 -0.23 0.14 0.07 0.15 7 6 0.00 0.00 0.00 -0.07 0.14 0.11 -0.22 0.02 -0.10 8 6 0.00 0.00 0.00 0.19 -0.21 -0.12 0.14 0.00 0.07 9 7 0.00 0.00 0.00 -0.07 0.05 0.01 0.05 -0.02 0.01 10 6 0.00 0.00 0.00 -0.12 -0.08 -0.15 -0.27 -0.11 -0.26 11 6 0.00 0.00 0.00 0.04 0.00 0.03 0.07 0.00 0.04 12 7 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 6 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 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 24 8 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.02 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 27 1 -0.01 -0.01 0.00 0.08 0.01 0.02 0.15 0.01 0.03 28 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.01 0.01 0.00 30 6 -0.01 0.00 -0.04 0.00 0.00 0.00 -0.01 -0.02 0.00 31 6 0.03 0.03 0.00 0.00 0.00 0.00 0.01 0.00 0.01 32 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 34 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 35 1 0.02 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 36 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 6 -0.04 -0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 38 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.01 0.60 -0.37 0.00 0.00 0.00 0.00 -0.01 0.00 40 1 0.53 -0.03 -0.46 0.00 0.00 0.00 -0.01 0.00 0.00 41 1 0.02 0.04 -0.04 0.00 0.00 0.01 0.00 0.00 0.02 42 1 0.00 0.00 0.00 0.16 -0.07 0.03 -0.31 0.14 0.00 43 1 0.00 0.00 0.00 0.13 0.11 0.18 0.29 -0.11 0.04 44 1 0.00 0.00 0.00 0.27 0.21 0.36 -0.05 -0.15 -0.18 45 1 0.00 0.00 0.00 0.24 -0.21 -0.09 -0.08 -0.01 -0.06 46 1 0.00 0.00 0.00 0.23 -0.15 -0.04 -0.21 0.10 -0.01 47 1 0.00 0.00 0.00 0.00 -0.06 -0.04 0.01 -0.10 -0.06 48 1 0.00 0.00 0.00 0.03 -0.02 -0.06 0.17 -0.15 -0.16 115 116 117 A A A Frequencies -- 1665.9649 1680.0458 1682.1459 Red. masses -- 7.0229 7.6692 6.4442 Frc consts -- 11.4842 12.7538 10.7436 IR Inten -- 3.5173 0.9772 3.1429 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 -0.01 0.03 0.02 2 6 0.00 0.01 0.01 0.00 -0.04 -0.05 -0.03 -0.15 -0.17 3 6 0.01 0.00 0.00 -0.08 0.03 -0.01 -0.20 0.08 -0.02 4 6 -0.01 0.00 0.00 0.10 -0.03 0.01 0.25 -0.09 0.03 5 6 0.01 0.00 0.00 -0.06 0.04 0.02 -0.15 0.12 0.05 6 6 0.00 0.00 0.00 0.04 -0.01 0.01 0.10 -0.03 0.02 7 6 0.01 0.00 0.00 -0.09 0.03 -0.01 -0.23 0.08 -0.03 8 6 -0.01 0.00 0.00 0.10 -0.06 -0.01 0.25 -0.15 -0.02 9 7 0.00 0.00 0.00 -0.03 0.01 -0.01 -0.09 0.02 -0.03 10 6 -0.01 0.00 -0.01 0.03 0.03 0.05 0.13 0.12 0.19 11 6 0.01 0.00 0.02 -0.03 -0.02 -0.02 -0.02 -0.01 -0.02 12 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 0.01 0.02 24 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.08 -0.09 0.01 0.06 0.13 -0.02 -0.17 -0.03 -0.01 28 6 -0.02 0.05 -0.19 0.17 0.13 0.17 -0.06 -0.04 -0.06 29 6 -0.11 -0.21 0.22 -0.17 -0.18 0.00 0.05 0.05 0.01 30 6 0.10 0.18 -0.18 0.29 0.30 0.07 -0.08 -0.08 -0.03 31 6 0.01 -0.13 0.40 -0.16 -0.09 -0.25 0.05 0.02 0.08 32 6 0.05 0.18 -0.32 0.11 0.09 0.09 -0.03 -0.02 -0.03 33 6 -0.01 -0.05 0.10 -0.23 -0.21 -0.12 0.07 0.06 0.04 34 1 -0.06 -0.08 0.10 0.31 0.30 0.05 -0.09 -0.09 -0.01 35 1 -0.21 -0.30 0.18 0.09 0.04 0.17 -0.03 -0.02 -0.05 36 8 0.01 0.01 -0.03 0.01 0.00 0.02 0.00 0.00 -0.01 37 6 -0.04 -0.02 -0.05 -0.02 -0.04 0.02 0.01 0.01 -0.01 38 8 0.00 -0.01 0.02 -0.02 -0.02 0.00 0.01 0.01 0.00 39 1 0.15 0.08 0.18 0.03 0.10 0.01 0.00 -0.03 0.00 40 1 0.09 0.09 0.12 0.08 -0.01 0.01 -0.02 0.01 0.00 41 1 0.12 0.24 -0.29 -0.06 0.02 -0.25 0.03 0.00 0.06 42 1 -0.01 0.01 0.00 0.13 -0.07 -0.01 0.36 -0.19 -0.01 43 1 -0.01 0.00 0.00 0.10 -0.01 0.04 0.26 -0.03 0.11 44 1 0.00 0.00 0.00 0.02 -0.03 -0.02 0.06 -0.08 -0.06 45 1 0.00 0.01 0.00 0.01 -0.06 -0.06 0.03 -0.16 -0.15 46 1 0.01 0.00 0.00 -0.12 0.02 -0.04 -0.33 0.05 -0.12 47 1 -0.01 -0.01 -0.01 0.00 0.02 0.01 0.00 0.06 0.04 48 1 0.01 0.00 -0.02 -0.02 0.01 0.02 -0.07 0.05 0.08 118 119 120 A A A Frequencies -- 1767.8345 1772.4272 2979.3005 Red. masses -- 11.3219 10.7578 1.0821 Frc consts -- 20.8475 19.9118 5.6589 IR Inten -- 244.5326 252.2794 30.6668 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 2 6 0.01 0.02 0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 -0.02 -0.04 0.02 0.01 0.02 0.00 0.00 0.00 11 6 0.02 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 12 7 -0.08 -0.03 -0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 13 6 -0.02 0.01 -0.03 -0.02 -0.01 -0.04 0.04 0.04 -0.06 14 1 0.10 0.08 0.14 0.06 -0.04 0.01 -0.54 -0.51 0.66 15 6 0.02 0.00 0.01 0.32 0.23 0.65 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.16 -0.16 -0.39 0.00 0.00 0.00 17 7 0.00 -0.01 -0.01 -0.09 0.01 -0.10 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.14 -0.10 -0.17 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.04 -0.21 -0.14 0.00 0.00 0.00 21 1 0.01 0.00 0.00 0.12 -0.05 0.01 0.00 0.00 0.00 22 6 -0.02 -0.04 -0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 23 6 0.39 0.35 0.58 0.00 -0.02 -0.01 0.00 0.00 0.00 24 8 -0.22 -0.22 -0.36 0.00 0.01 0.01 0.00 0.00 0.00 25 1 -0.02 0.24 0.12 -0.03 0.00 0.09 0.01 0.00 0.00 26 1 -0.02 0.06 0.05 0.10 0.09 0.11 -0.01 -0.03 0.03 27 1 0.10 -0.13 0.03 -0.01 0.01 0.00 0.00 0.00 -0.01 28 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.03 0.02 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 47 1 -0.01 -0.01 -0.01 -0.02 0.04 0.03 0.05 0.03 -0.08 48 1 0.02 -0.01 0.00 -0.03 0.04 0.04 0.01 0.02 0.01 121 122 123 A A A Frequencies -- 2996.3863 3028.9123 3038.2762 Red. masses -- 1.0731 1.0658 1.0414 Frc consts -- 5.6765 5.7611 5.6639 IR Inten -- 31.6340 141.1808 64.3932 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 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 1 -0.02 -0.02 0.03 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 0.01 19 1 0.00 -0.03 0.02 0.00 0.01 0.00 0.02 0.68 -0.44 20 1 0.03 0.01 0.00 -0.01 0.00 0.00 -0.48 -0.17 0.07 21 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.11 0.04 0.25 22 6 -0.01 -0.05 0.05 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.15 -0.02 0.01 0.00 0.00 0.00 0.02 0.00 0.00 26 1 0.30 0.65 -0.67 0.00 0.00 0.00 0.01 0.03 -0.04 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 -0.06 0.01 0.05 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.75 -0.34 -0.47 -0.01 0.00 0.01 40 1 0.00 0.00 0.00 -0.10 0.28 -0.09 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 3048.0569 3048.9353 3094.2725 Red. masses -- 1.0815 1.0734 1.1013 Frc consts -- 5.9201 5.8790 6.2125 IR Inten -- 2.1686 28.5892 29.8064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 -0.02 -0.02 0.06 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.01 -0.07 0.00 0.00 0.03 0.00 0.00 0.00 12 7 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 1 0.01 0.01 -0.02 0.04 0.04 -0.06 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.06 0.04 19 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.45 -0.30 20 1 0.01 0.00 0.00 0.00 0.00 0.00 0.78 0.25 -0.08 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 -0.10 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 8 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 0.07 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.06 -0.06 0.90 -0.03 0.02 -0.41 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.20 0.15 -0.32 0.44 0.33 -0.69 0.00 0.00 0.00 48 1 -0.06 -0.06 -0.03 -0.15 -0.15 -0.06 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 3107.7800 3113.9465 3123.6896 Red. masses -- 1.0894 1.1056 1.0920 Frc consts -- 6.1993 6.3163 6.2778 IR Inten -- 6.3469 53.4201 8.8164 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 0.06 0.06 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.09 -0.01 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.98 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.02 0.09 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.04 -0.08 0.01 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 -0.22 0.09 0.15 0.00 0.00 0.00 40 1 0.00 0.00 0.00 -0.28 0.86 -0.30 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.07 0.18 48 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.63 -0.65 -0.35 130 131 132 A A A Frequencies -- 3181.3612 3187.9758 3189.5170 Red. masses -- 1.0850 1.0884 1.0975 Frc consts -- 6.4703 6.5175 6.5783 IR Inten -- 1.3265 3.3101 0.9940 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 -0.03 0.00 0.04 0.04 0.00 0.00 0.00 5 6 0.04 0.01 0.03 -0.03 -0.01 -0.02 0.00 0.00 0.00 6 6 -0.04 0.02 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 7 6 0.00 -0.03 -0.03 0.00 -0.04 -0.04 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 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 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.08 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.13 0.08 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.21 0.08 -0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.39 0.16 0.86 22 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.02 0.34 0.34 -0.02 0.45 0.46 0.00 0.00 0.00 44 1 0.45 -0.29 -0.07 0.22 -0.15 -0.04 0.00 0.00 0.00 45 1 -0.43 -0.08 -0.31 0.31 0.06 0.22 0.00 0.00 0.00 46 1 -0.01 0.29 0.30 0.01 -0.42 -0.43 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 3198.1591 3209.5351 3217.3144 Red. masses -- 1.0935 1.0969 1.0883 Frc consts -- 6.5896 6.6573 6.6375 IR Inten -- 33.0959 33.9683 3.8089 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.04 0.04 0.00 0.02 0.02 0.00 0.00 0.00 5 6 0.03 0.00 0.02 0.04 0.01 0.03 0.00 0.00 0.00 6 6 -0.04 0.02 0.00 0.05 -0.03 -0.01 0.00 0.00 0.00 7 6 0.00 0.03 0.03 0.00 -0.02 -0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 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 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.04 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.29 0.74 35 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.37 -0.25 -0.41 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.02 -0.35 -0.36 -0.01 0.21 0.22 0.00 0.00 0.00 44 1 0.40 -0.26 -0.06 -0.52 0.34 0.08 0.00 0.00 0.00 45 1 -0.34 -0.06 -0.24 -0.50 -0.09 -0.36 0.00 0.00 0.00 46 1 0.01 -0.40 -0.42 0.01 -0.24 -0.25 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 3227.7424 3230.7178 3658.3257 Red. masses -- 1.0912 1.0946 1.0797 Frc consts -- 6.6979 6.7313 8.5134 IR Inten -- 2.4064 4.6910 49.5924 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 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 -0.02 -0.05 -0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 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 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.05 -0.04 -0.06 0.01 0.01 0.01 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 -0.01 0.00 -0.01 -0.04 -0.03 -0.05 0.00 0.00 0.00 33 6 0.00 0.00 -0.01 0.00 0.02 -0.05 0.00 0.00 0.00 34 1 0.00 -0.05 0.12 0.02 -0.22 0.55 0.00 0.00 0.00 35 1 0.07 0.05 0.08 0.48 0.33 0.52 0.00 0.00 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.61 0.40 0.66 -0.10 -0.07 -0.11 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.28 0.65 0.70 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 7 and mass 14.00307 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 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 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 8 and mass 15.99491 Atom 37 has atomic number 6 and mass 12.00000 Atom 38 has atomic number 8 and mass 15.99491 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 389.13756 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 10883.574257 11905.089027 18667.807090 X 0.992146 -0.125088 0.000378 Y 0.125085 0.992137 0.004310 Z -0.000914 -0.004229 0.999991 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00796 0.00728 0.00464 Rotational constants (GHZ): 0.16582 0.15159 0.09668 Zero-point vibrational energy 1000489.8 (Joules/Mol) 239.12280 (Kcal/Mol) Warning -- explicit consideration of 38 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 22.19 33.38 53.31 64.38 84.17 (Kelvin) 110.81 130.15 163.64 168.34 190.06 197.88 231.61 264.10 288.48 305.33 339.33 346.16 367.05 403.12 419.98 470.58 490.49 512.92 537.32 583.06 604.35 624.33 636.54 637.20 660.71 684.93 759.44 784.23 833.49 843.65 847.12 862.89 879.18 905.59 947.71 953.04 1002.11 1028.85 1058.03 1077.85 1088.09 1105.02 1115.45 1130.62 1143.79 1163.86 1190.89 1207.40 1235.51 1254.53 1268.27 1300.13 1326.37 1329.11 1347.86 1369.69 1391.25 1407.10 1443.22 1467.05 1469.44 1498.17 1506.62 1545.38 1561.81 1612.98 1635.93 1653.60 1659.18 1661.57 1675.15 1685.07 1699.69 1718.33 1733.82 1752.64 1760.95 1794.85 1809.61 1820.55 1838.93 1854.77 1860.26 1875.86 1888.70 1918.98 1943.56 1955.08 1973.60 1990.41 2019.70 2033.48 2047.18 2064.53 2085.63 2089.77 2123.14 2144.59 2153.71 2167.44 2175.97 2181.44 2197.50 2215.00 2216.58 2238.51 2267.05 2336.24 2372.81 2396.95 2417.21 2420.23 2543.52 2550.12 4286.54 4311.13 4357.92 4371.40 4385.47 4386.73 4451.96 4471.40 4480.27 4494.29 4577.26 4586.78 4589.00 4601.43 4617.80 4628.99 4644.00 4648.28 5263.51 Zero-point correction= 0.381066 (Hartree/Particle) Thermal correction to Energy= 0.404422 Thermal correction to Enthalpy= 0.405367 Thermal correction to Gibbs Free Energy= 0.326361 Sum of electronic and zero-point Energies= -1314.559542 Sum of electronic and thermal Energies= -1314.536186 Sum of electronic and thermal Enthalpies= -1314.535242 Sum of electronic and thermal Free Energies= -1314.614247 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 253.779 91.672 166.281 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.768 Rotational 0.889 2.981 36.135 Vibrational 252.001 85.711 86.378 Vibration 1 0.593 1.986 7.150 Vibration 2 0.593 1.985 6.340 Vibration 3 0.594 1.982 5.411 Vibration 4 0.595 1.980 5.037 Vibration 5 0.596 1.974 4.507 Vibration 6 0.599 1.964 3.965 Vibration 7 0.602 1.956 3.650 Vibration 8 0.607 1.938 3.204 Vibration 9 0.608 1.935 3.149 Vibration 10 0.612 1.921 2.915 Vibration 11 0.614 1.916 2.838 Vibration 12 0.622 1.890 2.538 Vibration 13 0.631 1.862 2.292 Vibration 14 0.638 1.839 2.128 Vibration 15 0.643 1.822 2.025 Vibration 16 0.655 1.786 1.834 Vibration 17 0.658 1.778 1.799 Vibration 18 0.665 1.754 1.695 Vibration 19 0.680 1.710 1.533 Vibration 20 0.687 1.689 1.463 Vibration 21 0.711 1.621 1.275 Vibration 22 0.720 1.594 1.208 Vibration 23 0.732 1.562 1.137 Vibration 24 0.745 1.527 1.066 Vibration 25 0.770 1.459 0.944 Vibration 26 0.783 1.427 0.892 Vibration 27 0.795 1.396 0.846 Vibration 28 0.802 1.378 0.819 Vibration 29 0.803 1.377 0.818 Vibration 30 0.817 1.341 0.768 Vibration 31 0.833 1.303 0.721 Vibration 32 0.883 1.188 0.592 Vibration 33 0.900 1.150 0.554 Vibration 34 0.936 1.076 0.487 Vibration 35 0.943 1.061 0.474 Vibration 36 0.946 1.056 0.469 Vibration 37 0.958 1.032 0.450 Vibration 38 0.970 1.008 0.431 Q Log10(Q) Ln(Q) Total Bot 0.766743-150 -150.115350 -345.653368 Total V=0 0.145435D+26 25.162668 57.939184 Vib (Bot) 0.144343-165 -165.840606 -381.862106 Vib (Bot) 1 0.134309D+02 1.128104 2.597555 Vib (Bot) 2 0.892740D+01 0.950725 2.189126 Vib (Bot) 3 0.558485D+01 0.747012 1.720058 Vib (Bot) 4 0.462217D+01 0.664846 1.530864 Vib (Bot) 5 0.353045D+01 0.547830 1.261425 Vib (Bot) 6 0.267513D+01 0.427346 0.984000 Vib (Bot) 7 0.227268D+01 0.356538 0.820959 Vib (Bot) 8 0.179936D+01 0.255118 0.587430 Vib (Bot) 9 0.174784D+01 0.242502 0.558380 Vib (Bot) 10 0.154243D+01 0.188205 0.433359 Vib (Bot) 11 0.147941D+01 0.170089 0.391645 Vib (Bot) 12 0.125550D+01 0.098817 0.227535 Vib (Bot) 13 0.109283D+01 0.038555 0.088775 Vib (Bot) 14 0.994289D+00 -0.002487 -0.005727 Vib (Bot) 15 0.935098D+00 -0.029143 -0.067104 Vib (Bot) 16 0.832942D+00 -0.079385 -0.182791 Vib (Bot) 17 0.814777D+00 -0.088961 -0.204841 Vib (Bot) 18 0.763162D+00 -0.117383 -0.270285 Vib (Bot) 19 0.686143D+00 -0.163586 -0.376670 Vib (Bot) 20 0.654443D+00 -0.184128 -0.423971 Vib (Bot) 21 0.572297D+00 -0.242378 -0.558097 Vib (Bot) 22 0.544360D+00 -0.264114 -0.608145 Vib (Bot) 23 0.515342D+00 -0.287904 -0.662924 Vib (Bot) 24 0.486344D+00 -0.313057 -0.720840 Vib (Bot) 25 0.438129D+00 -0.358398 -0.825242 Vib (Bot) 26 0.418009D+00 -0.378814 -0.872252 Vib (Bot) 27 0.400299D+00 -0.397615 -0.915543 Vib (Bot) 28 0.389992D+00 -0.408945 -0.941630 Vib (Bot) 29 0.389444D+00 -0.409555 -0.943034 Vib (Bot) 30 0.370629D+00 -0.431061 -0.992553 Vib (Bot) 31 0.352506D+00 -0.452834 -1.042688 Vib (Bot) 32 0.303601D+00 -0.517697 -1.192042 Vib (Bot) 33 0.289276D+00 -0.538687 -1.240373 Vib (Bot) 34 0.263227D+00 -0.579670 -1.334739 Vib (Bot) 35 0.258218D+00 -0.588013 -1.353949 Vib (Bot) 36 0.256532D+00 -0.590859 -1.360504 Vib (Bot) 37 0.249039D+00 -0.603732 -1.390145 Vib (Bot) 38 0.241579D+00 -0.616941 -1.420558 Vib (V=0) 0.273787D+10 9.437413 21.730446 Vib (V=0) 1 0.139402D+02 1.144268 2.634774 Vib (V=0) 2 0.944139D+01 0.975036 2.245104 Vib (V=0) 3 0.610719D+01 0.785841 1.809467 Vib (V=0) 4 0.514914D+01 0.711734 1.638829 Vib (V=0) 5 0.406568D+01 0.609133 1.402581 Vib (V=0) 6 0.322146D+01 0.508053 1.169835 Vib (V=0) 7 0.282703D+01 0.451330 1.039226 Vib (V=0) 8 0.236754D+01 0.374297 0.861850 Vib (V=0) 9 0.231795D+01 0.365104 0.840683 Vib (V=0) 10 0.212145D+01 0.326632 0.752098 Vib (V=0) 11 0.206162D+01 0.314209 0.723493 Vib (V=0) 12 0.185140D+01 0.267500 0.615942 Vib (V=0) 13 0.170179D+01 0.230905 0.531678 Vib (V=0) 14 0.161293D+01 0.207615 0.478052 Vib (V=0) 15 0.156038D+01 0.193231 0.444930 Vib (V=0) 16 0.147149D+01 0.167757 0.386275 Vib (V=0) 17 0.145596D+01 0.163150 0.375666 Vib (V=0) 18 0.141237D+01 0.149948 0.345268 Vib (V=0) 19 0.134899D+01 0.130010 0.299359 Vib (V=0) 20 0.132359D+01 0.121753 0.280346 Vib (V=0) 21 0.125995D+01 0.100353 0.231072 Vib (V=0) 22 0.123914D+01 0.093120 0.214417 Vib (V=0) 23 0.121804D+01 0.085661 0.197241 Vib (V=0) 24 0.119752D+01 0.078282 0.180250 Vib (V=0) 25 0.116480D+01 0.066251 0.152548 Vib (V=0) 26 0.115171D+01 0.061345 0.141252 Vib (V=0) 27 0.114050D+01 0.057095 0.131466 Vib (V=0) 28 0.113411D+01 0.054655 0.125847 Vib (V=0) 29 0.113377D+01 0.054526 0.125550 Vib (V=0) 30 0.112239D+01 0.050143 0.115458 Vib (V=0) 31 0.111177D+01 0.046014 0.105952 Vib (V=0) 32 0.108496D+01 0.035412 0.081539 Vib (V=0) 33 0.107765D+01 0.032478 0.074784 Vib (V=0) 34 0.106506D+01 0.027372 0.063027 Vib (V=0) 35 0.106274D+01 0.026427 0.060851 Vib (V=0) 36 0.106197D+01 0.026112 0.060124 Vib (V=0) 37 0.105859D+01 0.024727 0.056936 Vib (V=0) 38 0.105530D+01 0.023377 0.053827 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.301724D+09 8.479610 19.525023 Rotational 0.176054D+08 7.245645 16.683715 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001357 0.000000333 0.000001448 2 6 -0.000003996 -0.000000247 -0.000002960 3 6 -0.000002616 -0.000002767 0.000016763 4 6 0.000000195 -0.000003491 0.000000070 5 6 -0.000002270 -0.000001132 0.000003331 6 6 -0.000005200 -0.000002186 0.000001757 7 6 -0.000000588 -0.000004971 0.000001634 8 6 -0.000001698 0.000012183 -0.000005279 9 7 0.000001576 -0.000013930 -0.000000152 10 6 -0.000000646 0.000003878 -0.000004314 11 6 -0.000003376 0.000001410 -0.000004750 12 7 0.000001857 -0.000008024 -0.000001805 13 6 -0.000000254 0.000003138 0.000004270 14 1 0.000003107 0.000001519 -0.000000753 15 6 0.000004867 -0.000002831 -0.000002501 16 8 0.000002160 0.000000208 0.000003812 17 7 0.000005811 0.000002428 0.000001073 18 6 0.000004008 -0.000000786 -0.000000989 19 1 0.000005203 0.000001017 -0.000001099 20 1 0.000004494 0.000002065 -0.000001215 21 1 0.000005220 0.000002026 0.000000359 22 6 0.000000772 0.000000517 -0.000001009 23 6 0.000004788 0.000004160 0.000000195 24 8 0.000001242 0.000001083 -0.000000835 25 1 0.000001854 0.000002341 -0.000002113 26 1 0.000003644 0.000002405 -0.000002698 27 1 -0.000000703 0.000000216 -0.000002143 28 6 0.000004426 0.000004619 -0.000001982 29 6 -0.000003354 -0.000003665 -0.000001309 30 6 -0.000004229 0.000001205 0.000000881 31 6 0.000001161 0.000001920 -0.000002772 32 6 -0.000001075 -0.000001488 -0.000004986 33 6 -0.000003267 0.000001144 0.000000219 34 1 -0.000001566 0.000000748 -0.000004125 35 1 -0.000002445 0.000000615 -0.000003088 36 8 -0.000004342 0.000000469 -0.000001852 37 6 -0.000001851 -0.000003645 -0.000000947 38 8 0.000000319 0.000000509 -0.000001946 39 1 -0.000001563 -0.000000363 -0.000002304 40 1 -0.000002678 -0.000000181 -0.000000177 41 1 -0.000000272 0.000000710 0.000000396 42 1 -0.000005085 0.000002448 0.000004134 43 1 -0.000003865 -0.000001219 0.000001865 44 1 -0.000003544 -0.000001993 0.000004264 45 1 -0.000001353 -0.000002389 0.000004610 46 1 -0.000000101 -0.000000191 0.000003980 47 1 0.000001271 0.000000741 0.000002350 48 1 0.000002608 -0.000000557 0.000002694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016763 RMS 0.000003413 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007774 RMS 0.000001227 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 --- 0.00060 0.00108 0.00124 0.00161 0.00211 Eigenvalues --- 0.00284 0.00441 0.00558 0.00676 0.00827 Eigenvalues --- 0.00895 0.01001 0.01293 0.01562 0.01586 Eigenvalues --- 0.01604 0.01697 0.01719 0.01843 0.01899 Eigenvalues --- 0.01908 0.01955 0.02123 0.02296 0.02338 Eigenvalues --- 0.02471 0.02674 0.02800 0.02834 0.02951 Eigenvalues --- 0.02990 0.03485 0.03596 0.03716 0.04152 Eigenvalues --- 0.04571 0.04821 0.05142 0.05402 0.05457 Eigenvalues --- 0.05890 0.06275 0.06344 0.06551 0.06793 Eigenvalues --- 0.07695 0.08420 0.08838 0.09180 0.10054 Eigenvalues --- 0.10362 0.10706 0.10843 0.11053 0.11203 Eigenvalues --- 0.11264 0.11290 0.11764 0.12454 0.12507 Eigenvalues --- 0.12530 0.13241 0.13801 0.15506 0.16434 Eigenvalues --- 0.16681 0.17123 0.17434 0.17933 0.18025 Eigenvalues --- 0.18199 0.18550 0.19197 0.19334 0.19386 Eigenvalues --- 0.19566 0.20627 0.21028 0.21242 0.21742 Eigenvalues --- 0.21899 0.21975 0.23105 0.23241 0.24101 Eigenvalues --- 0.24584 0.26007 0.26624 0.27003 0.27600 Eigenvalues --- 0.28301 0.29528 0.29817 0.30399 0.30958 Eigenvalues --- 0.31251 0.31517 0.31722 0.32067 0.32536 Eigenvalues --- 0.32787 0.33030 0.33198 0.33631 0.33914 Eigenvalues --- 0.33976 0.34863 0.34973 0.35082 0.35464 Eigenvalues --- 0.35683 0.35773 0.36042 0.36196 0.36238 Eigenvalues --- 0.36309 0.36818 0.36944 0.37492 0.37925 Eigenvalues --- 0.39214 0.39673 0.40384 0.41331 0.41847 Eigenvalues --- 0.43531 0.43732 0.44373 0.46706 0.46743 Eigenvalues --- 0.47436 0.47666 0.48867 0.49110 0.51336 Eigenvalues --- 0.51938 0.82015 0.82404 Angle between quadratic step and forces= 75.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043477 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82381 0.00000 0.00000 -0.00001 -0.00001 2.82381 R2 2.90435 0.00000 0.00000 0.00001 0.00001 2.90436 R3 2.07523 0.00000 0.00000 0.00001 0.00001 2.07524 R4 2.06527 0.00000 0.00000 0.00000 0.00000 2.06527 R5 2.72027 0.00000 0.00000 0.00002 0.00001 2.72028 R6 2.58324 0.00000 0.00000 -0.00001 -0.00001 2.58322 R7 2.65480 0.00000 0.00000 0.00000 0.00000 2.65480 R8 2.69238 -0.00001 0.00000 -0.00003 -0.00003 2.69235 R9 2.62601 0.00000 0.00000 0.00000 0.00000 2.62601 R10 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R11 2.66337 0.00000 0.00000 0.00000 0.00000 2.66337 R12 2.05325 0.00000 0.00000 0.00000 0.00000 2.05326 R13 2.62879 0.00000 0.00000 0.00000 0.00000 2.62878 R14 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R15 2.64099 0.00000 0.00000 0.00001 0.00001 2.64100 R16 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R17 2.61521 0.00000 0.00000 0.00002 0.00002 2.61523 R18 2.61281 0.00001 0.00000 0.00003 0.00003 2.61284 R19 1.90599 0.00000 0.00000 0.00001 0.00001 1.90600 R20 2.82596 0.00000 0.00000 0.00000 0.00000 2.82596 R21 2.82732 -0.00001 0.00000 -0.00003 -0.00003 2.82730 R22 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 R23 2.89755 0.00000 0.00000 0.00000 0.00000 2.89754 R24 2.80797 0.00000 0.00000 -0.00003 -0.00003 2.80794 R25 2.58589 0.00000 0.00000 -0.00001 -0.00001 2.58587 R26 2.08474 0.00000 0.00000 0.00000 0.00000 2.08474 R27 2.91000 0.00000 0.00000 -0.00001 -0.00001 2.90999 R28 2.31652 0.00000 0.00000 0.00000 0.00000 2.31652 R29 2.57571 0.00000 0.00000 0.00000 0.00000 2.57570 R30 2.75165 0.00000 0.00000 0.00000 0.00000 2.75165 R31 2.74267 0.00000 0.00000 0.00000 0.00000 2.74267 R32 2.07553 0.00000 0.00000 0.00000 0.00000 2.07554 R33 2.07152 0.00000 0.00000 0.00000 0.00000 2.07152 R34 2.05879 0.00000 0.00000 0.00000 0.00000 2.05879 R35 2.87969 0.00000 0.00000 -0.00002 -0.00002 2.87967 R36 2.06745 0.00000 0.00000 0.00001 0.00001 2.06747 R37 2.08426 0.00000 0.00000 -0.00001 -0.00001 2.08426 R38 2.31642 0.00000 0.00000 0.00000 0.00000 2.31642 R39 2.67008 0.00000 0.00000 -0.00001 -0.00001 2.67007 R40 2.63872 0.00000 0.00000 0.00000 0.00000 2.63872 R41 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R42 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R43 2.63520 0.00000 0.00000 -0.00001 -0.00001 2.63519 R44 2.60057 0.00000 0.00000 0.00000 0.00000 2.60057 R45 2.60671 0.00000 0.00000 0.00000 0.00000 2.60672 R46 2.59679 0.00000 0.00000 0.00000 0.00000 2.59679 R47 2.65965 0.00000 0.00000 -0.00001 -0.00001 2.65964 R48 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R49 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R50 2.70759 0.00000 0.00000 0.00000 0.00000 2.70759 R51 2.70402 0.00000 0.00000 0.00001 0.00001 2.70403 R52 2.07727 0.00000 0.00000 0.00000 0.00000 2.07727 R53 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 A1 1.90586 0.00000 0.00000 -0.00003 -0.00003 1.90584 A2 1.96159 0.00000 0.00000 -0.00001 -0.00001 1.96159 A3 1.96284 0.00000 0.00000 0.00000 0.00000 1.96285 A4 1.90959 0.00000 0.00000 0.00001 0.00001 1.90960 A5 1.87403 0.00000 0.00000 0.00001 0.00001 1.87404 A6 1.84702 0.00000 0.00000 0.00001 0.00001 1.84704 A7 2.31202 0.00000 0.00000 -0.00001 -0.00001 2.31201 A8 2.10139 0.00000 0.00000 0.00001 0.00001 2.10141 A9 1.86977 0.00000 0.00000 0.00000 0.00000 1.86976 A10 2.34722 0.00000 0.00000 -0.00002 -0.00002 2.34720 A11 1.86011 0.00000 0.00000 0.00000 0.00000 1.86011 A12 2.07585 0.00000 0.00000 0.00002 0.00002 2.07587 A13 2.07733 0.00000 0.00000 -0.00001 -0.00001 2.07732 A14 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A15 2.10329 0.00000 0.00000 0.00001 0.00001 2.10330 A16 2.11345 0.00000 0.00000 -0.00001 -0.00001 2.11344 A17 2.08808 0.00000 0.00000 0.00001 0.00001 2.08809 A18 2.08166 0.00000 0.00000 0.00000 0.00000 2.08166 A19 2.11631 0.00000 0.00000 0.00000 0.00000 2.11631 A20 2.08454 0.00000 0.00000 0.00000 0.00000 2.08454 A21 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A22 2.05132 0.00000 0.00000 0.00000 0.00000 2.05132 A23 2.11420 0.00000 0.00000 0.00000 0.00000 2.11420 A24 2.11766 0.00000 0.00000 0.00000 0.00000 2.11766 A25 2.13211 0.00000 0.00000 -0.00001 -0.00001 2.13210 A26 1.87617 0.00000 0.00000 0.00002 0.00002 1.87619 A27 2.27486 0.00000 0.00000 -0.00001 -0.00001 2.27485 A28 1.89881 0.00000 0.00000 -0.00003 -0.00003 1.89878 A29 2.19222 0.00000 0.00000 -0.00005 -0.00005 2.19218 A30 2.18474 0.00000 0.00000 -0.00007 -0.00007 2.18468 A31 1.91982 0.00000 0.00000 0.00001 0.00001 1.91983 A32 2.20333 0.00000 0.00000 0.00000 0.00000 2.20333 A33 2.15894 0.00000 0.00000 -0.00001 -0.00001 2.15893 A34 1.91144 0.00000 0.00000 0.00000 0.00000 1.91144 A35 1.92102 0.00000 0.00000 0.00000 0.00000 1.92102 A36 1.95105 0.00000 0.00000 -0.00006 -0.00006 1.95099 A37 1.85772 0.00000 0.00000 0.00003 0.00003 1.85776 A38 1.95247 0.00000 0.00000 0.00002 0.00002 1.95249 A39 1.86732 0.00000 0.00000 0.00001 0.00001 1.86732 A40 2.13782 0.00000 0.00000 -0.00003 -0.00003 2.13779 A41 1.99556 0.00000 0.00000 -0.00003 -0.00003 1.99553 A42 2.07119 0.00000 0.00000 0.00009 0.00009 2.07128 A43 1.97289 0.00000 0.00000 -0.00003 -0.00003 1.97286 A44 1.86507 0.00000 0.00000 -0.00002 -0.00002 1.86505 A45 1.90921 0.00000 0.00000 -0.00002 -0.00002 1.90919 A46 1.89097 0.00000 0.00000 0.00002 0.00002 1.89099 A47 1.95796 0.00000 0.00000 0.00009 0.00009 1.95805 A48 1.86195 0.00000 0.00000 -0.00005 -0.00005 1.86190 A49 2.10107 0.00000 0.00000 -0.00006 -0.00006 2.10101 A50 2.02556 0.00000 0.00000 0.00008 0.00008 2.02564 A51 2.15623 0.00000 0.00000 -0.00002 -0.00002 2.15621 A52 2.09419 0.00000 0.00000 -0.00002 -0.00002 2.09417 A53 2.12330 0.00000 0.00000 0.00006 0.00006 2.12336 A54 2.05105 0.00000 0.00000 -0.00007 -0.00007 2.05099 A55 1.93633 0.00000 0.00000 -0.00001 -0.00001 1.93633 A56 1.92135 0.00000 0.00000 -0.00001 -0.00001 1.92134 A57 1.88650 0.00000 0.00000 0.00001 0.00001 1.88651 A58 1.89557 0.00000 0.00000 0.00000 0.00000 1.89557 A59 1.90602 0.00000 0.00000 0.00000 0.00000 1.90603 A60 1.91809 0.00000 0.00000 0.00000 0.00000 1.91809 A61 2.01105 0.00000 0.00000 0.00005 0.00005 2.01110 A62 1.90430 0.00000 0.00000 0.00000 0.00000 1.90430 A63 1.94632 0.00000 0.00000 -0.00002 -0.00002 1.94630 A64 1.85061 0.00000 0.00000 -0.00001 -0.00001 1.85059 A65 1.88485 0.00000 0.00000 -0.00001 -0.00001 1.88485 A66 1.85848 0.00000 0.00000 -0.00001 -0.00001 1.85847 A67 2.04078 0.00000 0.00000 0.00006 0.00006 2.04083 A68 2.16339 0.00000 0.00000 -0.00003 -0.00003 2.16336 A69 2.07899 0.00000 0.00000 -0.00003 -0.00003 2.07896 A70 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A71 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A72 2.09881 0.00000 0.00000 0.00000 0.00000 2.09881 A73 2.04623 0.00000 0.00000 0.00000 0.00000 2.04623 A74 2.12280 0.00000 0.00000 0.00001 0.00001 2.12281 A75 2.11403 0.00000 0.00000 -0.00001 -0.00001 2.11402 A76 2.13221 0.00000 0.00000 0.00000 0.00000 2.13221 A77 2.23836 0.00000 0.00000 0.00000 0.00000 2.23836 A78 1.91214 0.00000 0.00000 0.00001 0.00001 1.91214 A79 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A80 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A81 2.24562 0.00000 0.00000 0.00000 0.00000 2.24562 A82 2.03914 0.00000 0.00000 0.00000 0.00000 2.03913 A83 2.12014 0.00000 0.00000 0.00000 0.00000 2.12013 A84 2.12388 0.00000 0.00000 0.00001 0.00001 2.12389 A85 2.12696 0.00000 0.00000 0.00000 0.00000 2.12696 A86 2.07612 0.00000 0.00000 0.00000 0.00000 2.07611 A87 2.07951 0.00000 0.00000 0.00000 0.00000 2.07951 A88 1.84322 0.00000 0.00000 -0.00001 -0.00001 1.84321 A89 1.88648 0.00000 0.00000 0.00001 0.00001 1.88648 A90 1.90973 0.00000 0.00000 -0.00001 -0.00001 1.90972 A91 1.90897 0.00000 0.00000 0.00000 0.00000 1.90898 A92 1.91217 0.00000 0.00000 -0.00001 -0.00001 1.91216 A93 1.91012 0.00000 0.00000 0.00000 0.00000 1.91013 A94 1.93568 0.00000 0.00000 0.00000 0.00000 1.93568 A95 1.84375 0.00000 0.00000 -0.00001 -0.00001 1.84374 D1 2.58446 0.00000 0.00000 0.00002 0.00002 2.58448 D2 -0.55506 0.00000 0.00000 0.00009 0.00009 -0.55498 D3 -1.57630 0.00000 0.00000 0.00001 0.00001 -1.57629 D4 1.56736 0.00000 0.00000 0.00008 0.00008 1.56744 D5 0.50603 0.00000 0.00000 0.00002 0.00002 0.50606 D6 -2.63349 0.00000 0.00000 0.00009 0.00009 -2.63340 D7 0.85122 0.00000 0.00000 0.00009 0.00009 0.85131 D8 -1.22737 0.00000 0.00000 0.00009 0.00009 -1.22728 D9 3.04644 0.00000 0.00000 0.00017 0.00017 3.04661 D10 -1.30238 0.00000 0.00000 0.00011 0.00011 -1.30227 D11 2.90221 0.00000 0.00000 0.00011 0.00011 2.90233 D12 0.89284 0.00000 0.00000 0.00019 0.00019 0.89303 D13 2.98400 0.00000 0.00000 0.00008 0.00008 2.98408 D14 0.90541 0.00000 0.00000 0.00009 0.00009 0.90549 D15 -1.10397 0.00000 0.00000 0.00016 0.00016 -1.10380 D16 -0.00624 0.00000 0.00000 -0.00005 -0.00005 -0.00629 D17 3.13819 0.00000 0.00000 0.00007 0.00007 3.13826 D18 3.13349 0.00000 0.00000 -0.00012 -0.00012 3.13337 D19 -0.00526 0.00000 0.00000 0.00000 0.00000 -0.00526 D20 3.13676 0.00000 0.00000 -0.00017 -0.00017 3.13660 D21 -0.05384 0.00000 0.00000 -0.00008 -0.00008 -0.05392 D22 -0.00324 0.00000 0.00000 -0.00011 -0.00011 -0.00335 D23 3.08935 0.00000 0.00000 -0.00003 -0.00003 3.08932 D24 3.14041 0.00000 0.00000 0.00007 0.00007 3.14048 D25 0.00293 0.00000 0.00000 0.00010 0.00010 0.00303 D26 -0.00429 0.00000 0.00000 -0.00006 -0.00006 -0.00435 D27 3.14142 0.00000 0.00000 -0.00004 -0.00004 3.14138 D28 -3.13990 0.00000 0.00000 -0.00005 -0.00005 -3.13994 D29 0.01172 0.00000 0.00000 0.00011 0.00011 0.01183 D30 0.00401 0.00000 0.00000 0.00005 0.00005 0.00406 D31 -3.12756 0.00000 0.00000 0.00021 0.00021 -3.12735 D32 0.00113 0.00000 0.00000 0.00003 0.00003 0.00116 D33 -3.13907 0.00000 0.00000 0.00001 0.00001 -3.13906 D34 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D35 -0.00159 0.00000 0.00000 -0.00002 -0.00002 -0.00161 D36 0.00260 0.00000 0.00000 0.00002 0.00002 0.00262 D37 -3.13959 0.00000 0.00000 0.00001 0.00001 -3.13958 D38 -3.14038 0.00000 0.00000 0.00004 0.00004 -3.14034 D39 0.00062 0.00000 0.00000 0.00003 0.00003 0.00064 D40 -0.00291 0.00000 0.00000 -0.00003 -0.00003 -0.00294 D41 3.13891 0.00000 0.00000 -0.00004 -0.00004 3.13887 D42 3.13928 0.00000 0.00000 -0.00002 -0.00002 3.13926 D43 -0.00209 0.00000 0.00000 -0.00002 -0.00002 -0.00211 D44 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D45 3.12866 0.00000 0.00000 -0.00019 -0.00019 3.12847 D46 3.14098 0.00000 0.00000 0.00000 0.00000 3.14098 D47 -0.01315 0.00000 0.00000 -0.00019 -0.00019 -0.01335 D48 -0.01390 0.00000 0.00000 -0.00018 -0.00018 -0.01407 D49 -3.03011 0.00000 0.00000 0.00103 0.00103 -3.02908 D50 3.13883 0.00000 0.00000 -0.00001 -0.00001 3.13882 D51 0.12262 0.00000 0.00000 0.00120 0.00120 0.12382 D52 0.01084 0.00000 0.00000 0.00018 0.00018 0.01102 D53 -3.08325 0.00000 0.00000 0.00010 0.00010 -3.08315 D54 3.02772 0.00000 0.00000 -0.00102 -0.00102 3.02670 D55 -0.06637 0.00000 0.00000 -0.00110 -0.00110 -0.06747 D56 0.33685 0.00000 0.00000 -0.00009 -0.00009 0.33676 D57 2.37345 0.00000 0.00000 -0.00005 -0.00005 2.37340 D58 -1.83713 0.00000 0.00000 -0.00007 -0.00007 -1.83720 D59 -2.86010 0.00000 0.00000 0.00001 0.00001 -2.86009 D60 -0.82350 0.00000 0.00000 0.00005 0.00005 -0.82345 D61 1.24911 0.00000 0.00000 0.00002 0.00002 1.24913 D62 0.03140 0.00000 0.00000 0.00028 0.00028 0.03168 D63 2.75098 0.00000 0.00000 0.00038 0.00038 2.75136 D64 -2.04476 0.00000 0.00000 0.00025 0.00025 -2.04451 D65 0.67481 0.00000 0.00000 0.00036 0.00036 0.67517 D66 2.20455 0.00000 0.00000 0.00021 0.00021 2.20477 D67 -1.35905 0.00000 0.00000 0.00032 0.00032 -1.35873 D68 0.86010 0.00000 0.00000 0.00040 0.00040 0.86050 D69 -2.26082 0.00000 0.00000 0.00047 0.00047 -2.26035 D70 -1.29081 0.00000 0.00000 0.00043 0.00043 -1.29039 D71 1.87145 0.00000 0.00000 0.00050 0.00050 1.87195 D72 2.96432 0.00000 0.00000 0.00037 0.00037 2.96469 D73 -0.15661 0.00000 0.00000 0.00045 0.00045 -0.15616 D74 -0.62457 0.00000 0.00000 -0.00029 -0.00029 -0.62486 D75 1.43899 0.00000 0.00000 -0.00032 -0.00032 1.43867 D76 -2.79338 0.00000 0.00000 -0.00031 -0.00031 -2.79369 D77 2.95637 0.00000 0.00000 -0.00037 -0.00037 2.95600 D78 -1.26326 0.00000 0.00000 -0.00040 -0.00040 -1.26366 D79 0.78756 0.00000 0.00000 -0.00040 -0.00040 0.78717 D80 -3.07716 0.00000 0.00000 -0.00010 -0.00010 -3.07726 D81 0.05567 0.00000 0.00000 -0.00007 -0.00007 0.05561 D82 -0.34031 0.00000 0.00000 -0.00003 -0.00003 -0.34033 D83 2.79253 0.00000 0.00000 0.00001 0.00001 2.79254 D84 0.41155 0.00000 0.00000 0.00041 0.00041 0.41196 D85 -2.75650 0.00000 0.00000 0.00043 0.00043 -2.75607 D86 2.61532 0.00000 0.00000 0.00042 0.00042 2.61574 D87 -0.55273 0.00000 0.00000 0.00044 0.00044 -0.55229 D88 -1.59982 0.00000 0.00000 0.00046 0.00046 -1.59936 D89 1.51532 0.00000 0.00000 0.00048 0.00048 1.51580 D90 -3.05863 0.00000 0.00000 0.00006 0.00006 -3.05857 D91 -0.10468 0.00000 0.00000 -0.00008 -0.00008 -0.10477 D92 0.05558 0.00000 0.00000 0.00008 0.00008 0.05566 D93 3.00953 0.00000 0.00000 -0.00006 -0.00006 3.00947 D94 1.90834 0.00000 0.00000 -0.00016 -0.00016 1.90819 D95 -2.27612 0.00000 0.00000 -0.00017 -0.00017 -2.27629 D96 -0.18096 0.00000 0.00000 -0.00017 -0.00017 -0.18112 D97 -1.05323 0.00000 0.00000 -0.00003 -0.00003 -1.05327 D98 1.04549 0.00000 0.00000 -0.00004 -0.00004 1.04544 D99 3.14065 0.00000 0.00000 -0.00004 -0.00004 3.14061 D100 0.56668 0.00000 0.00000 -0.00035 -0.00035 0.56633 D101 2.64532 0.00000 0.00000 -0.00033 -0.00033 2.64499 D102 -1.58981 0.00000 0.00000 -0.00036 -0.00036 -1.59017 D103 -2.75812 0.00000 0.00000 -0.00048 -0.00048 -2.75860 D104 -0.67948 0.00000 0.00000 -0.00047 -0.00047 -0.67995 D105 1.36857 0.00000 0.00000 -0.00049 -0.00049 1.36808 D106 -0.33199 0.00000 0.00000 0.00039 0.00039 -0.33160 D107 2.81791 0.00000 0.00000 0.00036 0.00036 2.81827 D108 -2.44015 0.00000 0.00000 0.00037 0.00037 -2.43978 D109 0.70976 0.00000 0.00000 0.00034 0.00034 0.71009 D110 1.85665 0.00000 0.00000 0.00039 0.00039 1.85704 D111 -1.27663 0.00000 0.00000 0.00036 0.00036 -1.27627 D112 -3.12897 0.00000 0.00000 0.00008 0.00008 -3.12889 D113 -0.00428 0.00000 0.00000 0.00010 0.00010 -0.00418 D114 -0.00815 0.00000 0.00000 0.00000 0.00000 -0.00814 D115 3.11655 0.00000 0.00000 0.00003 0.00003 3.11657 D116 3.11765 0.00000 0.00000 -0.00009 -0.00009 3.11756 D117 -0.06148 0.00000 0.00000 -0.00011 -0.00011 -0.06159 D118 -0.00321 0.00000 0.00000 -0.00001 -0.00001 -0.00322 D119 3.10085 0.00000 0.00000 -0.00004 -0.00004 3.10081 D120 0.01317 0.00000 0.00000 0.00001 0.00001 0.01318 D121 3.11798 0.00000 0.00000 0.00001 0.00001 3.11799 D122 -3.11162 0.00000 0.00000 -0.00001 -0.00001 -3.11163 D123 -0.00680 0.00000 0.00000 -0.00001 -0.00001 -0.00681 D124 -0.00685 0.00000 0.00000 -0.00002 -0.00002 -0.00687 D125 3.11280 0.00000 0.00000 -0.00001 -0.00001 3.11279 D126 -3.11780 0.00000 0.00000 -0.00001 -0.00001 -3.11781 D127 0.00185 0.00000 0.00000 0.00000 0.00000 0.00184 D128 3.04682 0.00000 0.00000 0.00001 0.00001 3.04683 D129 -0.12781 0.00000 0.00000 0.00001 0.00001 -0.12780 D130 -0.00474 0.00000 0.00000 0.00001 0.00001 -0.00474 D131 -3.13821 0.00000 0.00000 0.00001 0.00001 -3.13819 D132 -3.11987 0.00000 0.00000 -0.00001 -0.00001 -3.11987 D133 0.02985 0.00000 0.00000 0.00000 0.00000 0.02985 D134 0.12476 0.00000 0.00000 -0.00001 -0.00001 0.12476 D135 -3.04076 0.00000 0.00000 0.00001 0.00001 -3.04076 D136 0.00961 0.00000 0.00000 0.00001 0.00001 0.00962 D137 -3.09437 0.00000 0.00000 0.00003 0.00003 -3.09434 D138 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D139 0.03907 0.00000 0.00000 0.00002 0.00002 0.03910 D140 -0.20290 0.00000 0.00000 0.00001 0.00001 -0.20289 D141 1.87835 0.00000 0.00000 0.00000 0.00000 1.87835 D142 -2.28125 0.00000 0.00000 0.00000 0.00000 -2.28125 D143 0.20400 0.00000 0.00000 -0.00001 -0.00001 0.20398 D144 -1.87570 0.00000 0.00000 -0.00001 -0.00001 -1.87571 D145 2.28162 0.00000 0.00000 0.00000 0.00000 2.28162 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002456 0.001800 NO RMS Displacement 0.000435 0.001200 YES Predicted change in Energy=-8.983019D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C22H19N3O4\BESSELMAN\24-Jun- 2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C22H19O4N3 cialis\\0,1\C,-0.0422165902,1.6287256785,0.55540107 64\C,0.0058309234,0.7512479463,1.7639754096\C,1.0941972975,0.276602820 5,2.5778169472\C,2.48897531,0.4423444089,2.5504559388\C,3.2610106543,- 0.1793728691,3.5243577812\C,2.6671690785,-0.9685351127,4.5298284336\C, 1.2896470246,-1.155414313,4.5813031989\C,0.5156025259,-0.5286157518,3. 6009297897\N,-0.852697808,-0.5442200425,3.3942444256\C,-1.1455010393,0 .2363726711,2.2912312841\C,-2.5360386239,0.5093937094,1.8135391113\N,- 2.4892856326,1.0375653552,0.4144936254\C,-1.2169926894,1.1966991574,-0 .3364282853\H,-0.9460657906,0.2197800596,-0.7714808112\C,-1.3551674713 ,2.1812485053,-1.5123904872\O,-0.3933786479,2.8461378494,-1.8806160071 \N,-2.5782020537,2.2297482816,-2.1120713597\C,-2.7758095749,3.05313585 43,-3.2966563456\H,-2.9087498771,2.4292268291,-4.1907381067\H,-3.66504 94947,3.682271154,-3.1737613934\H,-1.893418008,3.6792210137,-3.4244626 166\C,-3.6414969472,1.3110150941,-1.7490621461\C,-3.6509872396,0.87272 47186,-0.2896188674\O,-4.6751145186,0.3918901369,0.1821197189\H,-4.607 4468071,1.7932777596,-1.9259984805\H,-3.6246707113,0.4044129693,-2.376 9772954\H,-3.1105171472,-0.4243250984,1.773850156\C,-3.2861110989,1.45 7153859,2.7570424254\C,-2.6781905002,2.661406944,3.17731502\C,-3.39595 19647,3.4635303533,4.0368206115\C,-4.6643690688,3.1108261895,4.4965112 497\C,-5.2747014289,1.9368680965,4.1065114745\C,-4.5588937836,1.113632 0114,3.2172682875\H,-5.0215343867,0.2033258307,2.8514501571\H,-6.26263 89433,1.6665906359,4.4632252214\O,-5.1262978331,4.0717580981,5.3634328 948\C,-4.1689533453,5.1361631145,5.304798128\O,-3.0169052337,4.6593117 455,4.6027353491\H,-4.6030350217,5.9887334,4.7634716861\H,-3.883090499 ,5.4235265711,6.3207735402\H,-1.6816151989,2.9390663812,2.8520744331\H ,-1.5351354276,-0.9571520557,4.0115357538\H,0.8339445422,-1.7664707306 ,5.3561825533\H,3.2963728019,-1.4408517986,5.2792072511\H,4.3404705986 ,-0.0560059778,3.514075697\H,2.9566871643,1.0511811967,1.7809254784\H, -0.1511269133,2.6905690342,0.8134588178\H,0.8671705307,1.5601100091,-0 .0468640285\\Version=EM64L-G09RevD.01\State=1-A\HF=-1314.9406082\RMSD= 3.361e-09\RMSF=3.413e-06\ZeroPoint=0.3810664\Thermal=0.4044224\Dipole= -0.6689678,-0.1999302,0.0726917\DipoleDeriv=0.0514752,-0.0289897,0.020 3007,-0.0278759,0.1687637,-0.0036597,-0.0082418,-0.036764,0.2206347,-0 .2375837,-0.0511197,0.054303,0.032456,-0.080267,-0.156204,-0.0006363,- 0.0391132,-0.036628,0.063291,-0.0207598,0.1032802,-0.2762116,0.0200629 ,0.0144375,0.3774142,-0.0080298,0.0302631,0.1500135,-0.0354551,0.03255 33,0.053429,-0.0362089,-0.1034135,-0.0426464,-0.1046622,0.0266183,0.07 92362,0.0557712,-0.0308234,0.1200892,-0.157545,-0.0015042,-0.1282323,0 .028576,-0.1492802,-0.1610476,0.0843273,-0.0473319,-0.0284766,-0.04207 5,-0.1090931,0.0372208,-0.105865,0.0209602,0.0612319,-0.0245299,0.0260 174,-0.020347,-0.0243847,-0.1304891,0.0559882,-0.1690114,0.0492498,0.5 59796,-0.0883446,0.1921163,0.2266264,-0.0446426,0.1733718,-0.2123143,0 .1715685,-0.1433873,-0.6477909,0.1287723,-0.1973233,-0.1437091,-0.4085 977,0.1616211,0.0806185,0.1059268,-0.4897699,0.0542887,0.0267366,-0.04 01012,0.0814583,0.2054283,-0.3060166,-0.1761022,-0.3261657,0.2005072,0 .4468962,-0.1415928,-0.1002944,-0.1929173,0.4061172,0.0580161,0.069553 3,0.1027925,0.9011586,-1.0960224,0.0269985,-0.2199472,-0.1742933,-0.33 64942,-0.0268781,-0.3193836,-0.0621593,-1.0058902,0.5281102,-0.0939519 ,-0.2561184,0.0759386,0.1352811,0.2493086,-0.131041,0.1104111,0.164945 2,-0.0768987,-0.0040704,0.0476385,0.0549115,-0.0978977,-0.0640156,0.07 43286,-0.0284004,-0.0581783,1.4970055,0.2087455,0.4473964,0.2780542,0. 4878557,-0.4203517,0.2967518,-0.3166016,0.8812722,-1.018027,-0.1890212 ,-0.0771443,-0.3832509,-0.5589835,0.2251169,0.1288079,0.2303619,-0.707 6533,-1.002617,-0.1155052,-0.3418191,0.1405246,-0.4186776,0.2875789,-0 .3433024,0.1281502,-0.7930971,0.1048308,-0.1135543,0.0733125,-0.22033, 0.2933901,-0.180299,0.115728,-0.095966,0.5801318,0.0528949,0.0184955,- 0.0634794,0.0116078,-0.0437271,-0.1045769,-0.0698643,-0.0163043,-0.163 077,-0.0793133,0.130825,-0.0445458,0.0924514,-0.0023444,0.0337792,0.02 36748,-0.0047465,-0.0253634,0.0529651,-0.0858619,0.0769891,-0.0266481, 0.0546211,0.0245873,-0.0057452,-0.0138302,0.0897737,0.4129916,0.219112 ,-0.1345538,0.1353935,0.3999017,0.099314,-0.1043086,0.1154729,-0.06037 8,1.4828162,0.261964,0.4759005,0.3517498,0.3412689,-0.1455019,0.241243 ,-0.1487224,1.112937,-1.1089194,-0.1839705,-0.0981779,-0.270883,-0.472 243,0.0878279,0.1710153,0.0787505,-0.7499603,-0.0514001,0.0168102,-0.0 104023,0.0573341,0.0113246,0.0429183,-0.0123267,0.009217,0.0442521,-0. 005598,-0.0161565,0.0599126,-0.0905609,-0.1040604,-0.0459621,-0.014248 8,-0.0720304,-0.0566381,-0.0502239,-0.0457286,0.0365973,0.0085229,-0.0 581683,0.0310182,-0.0048555,0.00343,-0.0442293,-0.1216852,-0.0563137,- 0.1048129,0.1300786,-0.1507151,-0.0436599,-0.1656404,0.0969454,-0.0822 879,-0.0420531,0.0892371,0.0096569,-0.0158133,-0.0872723,0.0572163,-0. 0612204,-0.0112525,-0.0964732,-0.0700276,0.5934655,0.4129288,-0.076054 5,1.0260564,0.5674552,0.0126609,0.304336,0.2292158,0.242143,-0.6138359 ,-0.4416045,-0.2590037,0.6083499,0.4465505,-0.2632167,0.6996872,0.6191 335,0.0872648,0.053554,-0.0996151,0.112444,-0.0825419,-0.0323832,-0.02 22683,-0.0004749,-0.1031688,-0.0211969,0.1096029,0.0225957,0.0637711,- 0.0938568,0.0366656,0.0003481,0.033727,-0.0902319,0.0803165,-0.0292095 ,-0.0107887,-0.0371403,-0.0154489,-0.0593957,-0.033986,-0.0588177,0.10 74448,-0.040614,-0.028731,0.0701866,-0.0252901,0.0806219,-0.0141017,0. 0752294,-0.0125755,0.0825369,-0.4972298,0.0938316,0.2290902,0.2511015, -1.2240225,-0.6327508,0.3406093,-0.6475089,-0.7695305,0.6859044,-0.076 4027,-0.0628175,-0.1881245,1.2839135,0.3613188,-0.1103138,0.2718518,0. 7684741,-0.4582582,-0.0887987,0.0097906,0.1569272,-1.2727039,-0.628841 ,0.1849535,-0.5958697,-0.6202359,-0.0253628,0.1065054,-0.0134794,0.086 5657,-0.2182694,-0.0302063,-0.0591705,0.1152322,-0.0356797,0.0252057,- 0.0113673,-0.0532193,0.0253362,-0.0619593,-0.065261,-0.0205302,-0.1114 073,-0.1569843,0.000575,-0.0465116,0.0419784,-0.0860022,0.1138735,0.01 21075,0.0271505,0.0218723,0.1089578,0.1806788,-0.0226762,-0.0326151,0. 0013748,0.3029338,0.0506189,-0.0129284,0.0494045,0.1856541,0.0216656,- 0.0642078,0.0684106,-0.027742,0.0375227,0.0969521,0.0236454,0.0981284, -0.0121239,-0.0164767,0.0519464,-0.0821472,0.0504004,0.0548529,0.08424 76,-0.0909469,0.0889153,-0.0181502,-0.1549447,-0.011263,-0.012253,-0.0 241277,0.0903591,0.0285828,-0.0054484,0.0312858,0.0726757,0.0458008,-0 .0295262,0.0361888,-0.0549396,0.0392435,0.0870918,0.0674636,0.0828294, -0.0059322,0.0554472,0.0451694,-0.0363685,0.0324834,-0.1280515,0.01667 74,-0.0294239,0.0051376,-0.0250586,-0.0395594,-0.0044175,0.0646334,0.0 187092,0.0594118,-0.0298112,0.0439377,0.0022722,0.0025876\Polar=306.53 99253,-19.3593051,206.9042492,9.9562868,-13.3253506,250.4079573\PG=C01 [X(C22H19N3O4)]\NImag=0\\0.53221807,-0.01244126,0.55806476,-0.0747805 5,-0.00023787,0.52111100,-0.09160525,-0.00072034,0.00023660,0.63761689 ,0.00187681,-0.12618765,0.08329789,0.07049419,0.36761562,-0.00492685,0 .07719944,-0.17545374,-0.02088052,-0.28634597,0.54131879,0.00889707,0. 00195538,-0.00139438,-0.17326423,0.03563038,-0.06552533,0.77982512,0.0 1341696,-0.00392233,0.00598573,0.03640932,-0.09675113,0.05348533,0.048 32244,0.30345865,-0.01637065,0.00397465,-0.00994050,-0.06398788,0.0533 5798,-0.14400103,0.02513757,-0.20095382,0.43227819,0.00131088,-0.00092 142,0.00133447,-0.04214341,0.00181421,-0.00920190,-0.31365565,-0.02761 206,0.00141825,0.66699326,0.00015708,-0.00023779,-0.00175715,0.0136854 2,0.00521179,-0.00406703,-0.04535892,-0.08516037,0.02993140,0.04934895 ,0.34282822,0.00066056,-0.00160559,0.00109515,-0.02566766,-0.00580256, 0.00486583,0.02541048,0.03262623,-0.09982476,0.01105633,-0.28817979,0. 52798326,0.00001950,-0.00004630,0.00031333,0.00294713,-0.00291657,0.00 370952,-0.04021941,0.01398904,-0.02602294,-0.19642945,0.07003388,-0.11 765322,0.73483069,-0.00008733,-0.00019975,0.00063623,-0.01161948,0.004 85984,-0.00123286,0.03688431,0.01679780,-0.00959313,0.03426937,-0.1268 0761,0.10304637,0.03563627,0.30970253,-0.00015661,0.00027331,-0.000451 63,0.01560084,0.00042046,0.00735629,-0.05749989,-0.01282661,0.01550380 ,-0.06839500,0.10830534,-0.21606108,0.04121411,-0.25192349,0.47870215, -0.00001677,-0.00000949,-0.00016591,0.00550113,-0.00221177,0.00426783, -0.03789623,-0.01372304,0.01428136,0.05488571,-0.00520481,0.01412143,- 0.15737160,-0.02904401,0.02570986,0.69938496,0.00000701,-0.00007882,-0 .00043418,0.00692368,-0.00121980,0.00213400,-0.02266882,-0.01104030,0. 00386530,0.02388042,-0.01430287,0.03332974,-0.06711572,-0.13901984,0.1 0106932,0.01756872,0.31925792,0.00014513,-0.00027428,0.00014683,-0.008 67451,0.00060213,-0.00280624,0.02625268,0.00497342,-0.00905092,-0.0257 0980,0.02913312,-0.03665692,0.07845696,0.10691224,-0.19531035,0.061706 22,-0.26672686,0.50394227,0.00125198,-0.00008399,0.00053245,-0.0055231 5,-0.00068779,-0.00054841,0.05211451,0.01639399,-0.01597803,-0.0439192 3,0.01284482,-0.02325270,-0.02123897,-0.04664903,0.06020831,-0.3507211 3,-0.01896322,-0.01836042,0.68709417,0.00044466,0.00059818,0.00059532, -0.00128997,-0.00105547,0.00342399,-0.00083350,-0.00840771,0.02073102, 0.00709127,-0.00559351,0.00169010,-0.01913741,0.00718020,-0.00230153,- 0.05460165,-0.08313020,0.03255609,0.06206595,0.33443492,-0.00069416,0. 00033208,0.00020827,0.00096194,0.00358201,-0.00332681,0.00764396,0.023 28248,-0.02417294,-0.01529578,0.00263462,-0.01092632,0.02205761,-0.006 22553,0.01956669,0.03053546,0.03765629,-0.10121100,0.00064612,-0.28807 019,0.51712387,-0.00560372,-0.00028277,-0.00262033,0.01523531,0.003108 20,-0.00064976,-0.13389320,-0.04970418,0.06045242,-0.01244100,-0.02125 495,0.02664353,0.00294702,0.00822209,-0.01004041,-0.04829399,0.0111649 4,-0.02290979,-0.16621721,0.05717003,-0.09532991,0.68805923,0.00149825 ,0.00283971,0.00071673,0.01533052,-0.00883978,0.02693230,-0.02033071,- 0.13926345,0.07781735,-0.03770198,0.00676771,-0.00912569,0.00132872,-0 .02299201,0.02372426,0.03418790,0.01944141,-0.01624546,0.03004970,-0.1 2790746,0.10665129,-0.02212652,0.34469607,-0.00215882,0.00105438,0.001 31638,-0.01980811,0.02483737,-0.02799867,0.02017913,0.07429977,-0.1790 7272,0.04908493,-0.00684028,0.02092280,-0.00022240,0.02450714,-0.04003 008,-0.05483669,-0.01931919,0.02254902,-0.05906549,0.11051812,-0.21549 499,0.11125216,-0.27471659,0.54714625,-0.00498385,-0.00068017,0.001070 25,-0.00894397,-0.01517395,0.01403150,-0.04772049,-0.02620580,0.027273 35,-0.00112897,0.00070718,-0.00080861,-0.00603584,-0.00537308,0.006634 31,0.01474743,0.00271322,-0.00242102,-0.03527167,0.00608304,-0.0146514 4,-0.28860461,-0.01658291,-0.01773072,0.75382952,-0.00308033,0.0031508 1,0.00021535,-0.02984125,-0.01475227,0.03830121,-0.01004137,-0.0041586 1,0.01721750,-0.00579596,0.00007924,0.00115841,0.00188833,-0.00307065, 0.00389941,0.00318706,0.00378800,0.00237084,0.01657243,0.00568873,-0.0 0496780,-0.00188618,-0.07333387,0.03566793,0.11865088,0.29607782,0.001 99198,0.00198775,0.00404815,0.03281854,0.03842251,-0.03557620,0.007835 85,0.01306192,-0.00646001,0.00692724,0.00304204,-0.00096973,-0.0038962 8,0.00202025,-0.00403946,-0.00165374,0.00264159,0.00128263,-0.02997563 ,-0.00632800,0.00321628,-0.02608909,0.03310690,-0.10448618,-0.11387329 ,-0.34382464,0.56052773,0.00741816,-0.00382160,0.00607110,-0.32032580, -0.10123708,0.10225752,-0.07289897,0.00581411,-0.02175040,0.01185701,0 .00054082,0.00021641,-0.00253510,0.00553198,-0.00796812,-0.00621407,-0 .00309819,0.00317879,-0.00035582,-0.00364718,0.00506882,-0.04094721,0. 02031402,-0.03510940,-0.12441856,0.01810417,-0.03181248,0.79123042,-0. 01574970,-0.00924535,0.01230173,-0.09069232,-0.12278449,0.06369166,-0. 01906444,0.01521388,-0.01209775,0.01079810,-0.00037390,0.00703324,-0.0 0356334,0.00386324,-0.00493453,-0.00136918,-0.00261452,0.00466855,-0.0 0205446,0.00106211,-0.00042054,0.02884844,-0.00017203,0.01752576,0.019 49096,-0.12764662,0.12314253,0.04314063,0.33449827,0.02146858,0.011514 60,-0.01583825,0.09029249,0.06392275,-0.13687935,0.01296481,-0.0061196 6,0.02019728,-0.01195730,0.00493033,-0.00561303,0.00464659,-0.00242752 ,0.00466948,-0.00105690,0.00369929,-0.00448785,0.00449706,-0.00110894, 0.00370531,-0.05364897,0.01765688,-0.02096957,-0.02671996,0.11502457,- 0.21138355,0.01200773,-0.23781385,0.48530247,0.00071274,0.00008391,-0. 00096022,-0.02281423,0.00183308,-0.00785284,-0.00262616,-0.00068821,0. 00156502,0.00002820,0.00022547,-0.00013146,-0.00034761,-0.00010910,-0. 00001771,0.00004118,-0.00033531,0.00057593,0.00123042,-0.00014660,-0.0 0042633,0.00074230,-0.00191609,0.00210971,0.00004694,0.00371116,-0.003 31679,-0.20989058,0.01430479,-0.03526881,0.55468181,0.00089335,-0.0017 5931,-0.00160250,-0.00943675,0.01037968,-0.00674486,-0.00366422,0.0026 8835,0.00505623,-0.00005077,0.00138210,-0.00022314,-0.00024059,-0.0003 5712,-0.00044504,-0.00030835,-0.00013122,0.00024409,0.00076206,0.00160 543,0.00094144,-0.00118142,-0.00112221,0.00260770,0.01964700,-0.005497 98,0.00404923,0.01413464,-0.07980225,0.01863753,0.06691785,0.52209580, -0.00100662,-0.00146766,0.00096060,0.00617311,-0.00564163,0.01104106,0 .00403902,0.00422610,0.00071435,-0.00115647,0.00002980,0.00102952,0.00 039554,-0.00099422,0.00083962,0.00132452,0.00059873,-0.00066759,-0.002 24921,0.00103253,0.00022987,0.00321563,0.00305205,-0.00190629,-0.02754 430,0.00318723,-0.00935108,-0.04290532,0.02009459,-0.08954223,0.031804 56,0.00775813,0.40639720,-0.03263446,-0.00133114,0.01561796,0.00205333 ,-0.00158064,0.00437354,0.00077415,-0.00013235,0.00004293,0.00011340,- 0.00010698,0.00008004,0.00003946,0.00011775,-0.00012833,-0.00024662,0. 00011662,-0.00025153,-0.00056418,-0.00007919,0.00054211,0.00082677,0.0 0170306,-0.00182261,-0.00769122,-0.00002712,-0.00201250,0.00502087,0.0 1656271,-0.03538024,-0.10387558,-0.00721744,0.00241236,0.63301830,-0.0 0632931,0.00072115,0.00514135,-0.00004660,-0.00092804,0.00064251,0.000 08965,0.00021881,-0.00013167,-0.00000921,-0.00002156,0.00000063,0.0000 0958,0.00002843,-0.00004653,-0.00008521,-0.00010623,0.00003685,0.00026 783,-0.00002065,-0.00002147,-0.00072420,0.00009495,0.00027891,0.001589 36,0.00205801,0.00013559,0.00233228,-0.00492753,0.00892355,-0.00828713 ,-0.07247248,0.02428606,0.05494950,0.15383067,-0.01486733,0.00122637,0 .01717361,0.00293907,0.00165685,0.00135718,0.00027385,-0.00038169,0.00 025256,0.00013125,-0.00003440,0.00006168,-0.00002346,0.00009555,-0.000 05638,-0.00011470,0.00008721,-0.00009807,-0.00029993,0.00007055,0.0003 1232,0.00099030,0.00051265,-0.00106463,-0.00273484,-0.00215401,-0.0000 2710,-0.00548320,0.01181222,-0.02081407,-0.00261788,0.04298240,-0.1258 5005,0.04942558,-0.09273385,0.52469832,-0.12403347,-0.02574992,-0.0433 2170,-0.00366289,0.00733276,-0.00964018,-0.00104964,-0.00131877,0.0005 4610,0.00027569,0.00000038,0.00003752,0.00002114,0.00019511,-0.0003151 7,-0.00030036,-0.00006397,0.00010008,0.00007926,-0.00012410,0.00028954 ,-0.00082236,-0.00012489,-0.00026806,-0.00084661,-0.00278328,0.0027157 9,0.00161661,0.00071985,-0.00010770,0.00912316,-0.00181618,0.01134821, -0.14703196,-0.00487155,0.02784902,0.46328700,-0.02631665,-0.08594825, -0.02332747,0.01737765,0.00461227,0.01216192,-0.00218119,-0.00114114,0 .00295598,-0.00011877,-0.00011993,0.00006428,0.00013291,0.00009859,-0. 00013124,-0.00004905,-0.00003500,0.00006639,-0.00024575,-0.00026641,0. 00014030,0.00039899,-0.00070954,0.00051436,0.00023289,-0.00108225,0.00 114468,-0.00082364,0.00159825,0.00010114,-0.00834353,-0.00734583,0.004 15637,0.01550485,-0.04843327,0.01018959,-0.01270672,0.51422784,-0.0372 4573,-0.02132165,-0.11538233,-0.02487969,-0.00344952,-0.02460395,0.002 52938,0.00038552,-0.00242240,0.00040752,0.00008539,-0.00000843,-0.0002 0600,-0.00008107,0.00007190,0.00011388,-0.00006278,0.00010362,0.000306 88,0.00017424,-0.00016607,-0.00081092,0.00064259,0.00024651,0.00003123 ,0.00015084,-0.00022857,-0.00094475,-0.00016104,0.00131640,0.02025134, 0.00060758,-0.01112127,0.02832560,0.01602038,-0.12871995,0.02713357,0. 02409992,0.48413661,0.00226717,-0.02417035,-0.01201380,0.00070677,-0.0 0074564,0.00149596,-0.00003591,0.00030441,0.00005346,0.00000362,-0.000 00095,0.00003552,0.00000909,0.00000324,0.00000108,0.00001582,-0.000000 85,0.00000799,0.00001242,0.00000899,-0.00003930,-0.00003530,-0.0000492 9,0.00003335,0.00027643,0.00006175,-0.00016736,-0.00020194,0.00000949, 0.00027162,-0.00026595,0.00179659,-0.00163413,-0.02669320,0.01982612,0 .01742039,-0.05373236,0.04942226,0.01841194,0.07679059,-0.00037326,-0. 01029198,-0.00471585,0.00021366,0.00091068,0.00121472,-0.00006878,0.00 023853,-0.00008669,0.00003630,0.00001385,0.00005511,-0.00002413,0.0000 1378,-0.00001219,0.00000127,0.00000495,0.00001561,-0.00000382,0.000009 12,-0.00001407,0.00007583,-0.00003295,-0.00004614,-0.00009513,0.000078 24,-0.00022119,0.00043981,0.00011381,-0.00010531,0.00019876,0.00029917 ,0.00002262,0.00062089,0.01061415,0.00165587,0.04970557,-0.24694416,-0 .08214360,-0.05234100,0.26300689,0.00147038,-0.02060675,-0.00888508,0. 00023317,-0.00103878,0.00152082,-0.00037842,0.00027711,-0.00021710,0.0 0006112,-0.00000503,0.00006255,-0.00000297,0.00003782,-0.00005117,-0.0 0001506,-0.00001380,0.00003412,-0.00000218,0.00001095,-0.00001857,-0.0 0009902,-0.00006917,0.00001198,-0.00004690,-0.00002645,0.00007371,0.00 046706,0.00056152,-0.00022169,0.00062183,-0.00186343,0.00103745,0.0188 1073,-0.01156815,-0.00716530,0.01456417,-0.07511131,-0.08170352,-0.025 52009,0.08836538,0.09250716,-0.00140409,0.01862177,-0.01984441,-0.0061 1336,-0.00215538,-0.00285015,0.00016717,-0.00027249,-0.00079812,0.0002 8602,0.00020811,-0.00020027,-0.00013073,0.00002606,0.00002892,-0.00003 930,-0.00002823,-0.00001202,0.00003424,0.00002034,0.00011348,-0.000254 68,0.00031064,-0.00001804,-0.00067116,-0.00080588,0.00088088,0.0010108 3,0.00029271,-0.00056652,-0.00544925,-0.00116178,0.00010489,-0.0064865 8,-0.02124783,0.02499317,-0.08009630,0.01870737,-0.02709112,-0.0007901 6,0.00421833,-0.00506844,0.82254439,0.00724615,0.00808466,-0.00394867, -0.00459631,-0.00144834,-0.00037518,0.00052021,0.00022150,-0.00068113, 0.00033335,0.00013899,-0.00014872,-0.00010725,0.00007149,-0.00009529,- 0.00018440,-0.00002462,-0.00002814,0.00015907,-0.00002063,0.00012535,- 0.00025259,0.00040598,-0.00031371,-0.00036060,-0.00005576,-0.00024577, 0.00087522,-0.00018863,0.00077098,0.00261934,0.00001459,0.00039136,-0. 00535574,0.00177728,-0.00090997,0.00833117,-0.11095870,0.03393827,0.00 659052,-0.02084951,0.02293097,0.23794880,0.49117886,-0.01349868,0.0126 2265,-0.02306949,-0.00143849,0.00043921,-0.00046201,-0.00043859,0.0001 9794,-0.00061620,-0.00003567,-0.00008403,0.00012712,0.00001917,-0.0000 1839,0.00003124,0.00015299,-0.00004645,0.00009500,-0.00002859,0.000080 64,-0.00013860,-0.00042987,-0.00030586,0.00037842,0.00023181,-0.000566 74,0.00090156,0.00064290,0.00075283,-0.00067600,-0.00057997,0.00079352 ,0.00031446,0.00097840,0.00728080,-0.01842007,-0.00955991,0.03116435,- 0.12359659,0.00033881,-0.00831124,0.01256201,-0.00503783,-0.21581248,0 .46729907,-0.00409018,0.00143585,-0.00361676,0.00212670,0.00021846,0.0 0013211,0.00035453,0.00024926,-0.00004805,-0.00024681,-0.00014819,0.00 013770,0.00008480,-0.00005788,0.00005671,0.00010705,0.00002188,-0.0000 0613,-0.00001425,0.00008279,-0.00013961,0.00008089,-0.00015638,0.00005 178,0.00063265,0.00084256,-0.00085221,-0.00129785,-0.00006340,0.000244 19,0.00006692,-0.00006557,-0.00148086,0.00382677,0.00106184,0.00290139 ,-0.00150746,-0.01881783,0.01270588,0.00043604,-0.00094613,0.00098163, -0.43812275,-0.25253423,0.13905963,0.53216408,-0.00106609,-0.00157205, -0.00108330,0.00032209,0.00078124,0.00012410,0.00004995,0.00012821,-0. 00009066,-0.00017688,-0.00006924,0.00012297,0.00004941,-0.00004333,0.0 0008692,0.00014075,0.00001000,0.00002159,-0.00004890,0.00007161,-0.000 11947,0.00000595,-0.00020005,0.00019241,0.00035902,0.00023176,-0.00013 445,-0.00071917,0.00012083,0.00005566,-0.00184432,-0.00031450,-0.00189 980,0.00173272,-0.00426800,0.00758486,-0.02822478,-0.01068901,0.020887 82,0.00002471,0.00089414,-0.00099756,-0.24865719,-0.26750113,0.1192039 7,0.30668743,0.26559781,0.00193939,0.00113892,-0.00034310,0.00089823,0 .00023649,0.00028838,0.00046504,-0.00006787,0.00031223,0.00005761,0.00 008879,-0.00008361,-0.00004136,0.00002201,-0.00002649,-0.00011927,0.00 003499,-0.00005980,0.00003636,-0.00005870,0.00008240,0.00030286,0.0002 5020,-0.00032931,-0.00023244,0.00044663,-0.00068476,-0.00025352,-0.000 36635,0.00020829,0.00103783,0.00046836,0.00098870,0.00166481,0.0039246 1,-0.00294775,0.02138490,0.02588130,-0.00518962,-0.00019182,0.00345433 ,-0.00301739,0.13338541,0.11664863,-0.15467179,-0.14211439,-0.14287192 ,0.14327807,0.00142404,-0.00027487,0.00102021,0.00043868,-0.00030824,0 .00025332,0.00054541,0.00005394,-0.00009299,-0.00012269,-0.00005896,0. 00005691,0.00004262,-0.00002157,0.00002631,0.00000914,0.00002930,-0.00 003174,0.00002312,0.00003522,-0.00003867,0.00008779,0.00007466,-0.0000 9981,0.00029827,0.00067091,-0.00086712,-0.00095060,-0.00033983,0.00063 499,0.00088003,0.00055054,-0.00026924,0.00187778,0.00143138,0.00096752 ,-0.00661027,0.00527794,-0.00784005,0.00046511,-0.00024569,-0.00125202 ,-0.26067100,0.00161955,-0.10220804,-0.08879232,-0.03223999,-0.0087816 4,0.65503706,-0.00193211,-0.00355710,0.00229680,0.00139649,0.00091378, 0.00053995,-0.00048367,-0.00000045,0.00020053,-0.00004128,-0.00003546, 0.00005259,0.00002743,0.00000106,0.00000134,0.00004527,-0.00000770,0.0 0003381,-0.00004868,0.00000276,-0.00002245,-0.00005779,-0.00021163,0.0 0013282,0.00007561,-0.00034067,0.00044167,0.00020072,0.00036636,-0.000 49421,-0.00022045,-0.00016936,-0.00020517,-0.00033559,0.00227209,-0.00 127274,0.02158652,0.00351800,0.01342137,-0.00025144,-0.00008122,0.0000 0083,-0.01361621,-0.09238149,0.04868878,-0.03547836,0.01515236,-0.0107 7031,0.13586704,0.36437052,0.00120046,0.00414805,-0.00204441,-0.001476 92,-0.00089079,-0.00062996,0.00063235,-0.00003977,-0.00017510,0.000035 01,0.00005382,-0.00005792,-0.00002624,0.00001790,-0.00001159,-0.000089 66,0.00002428,-0.00004932,0.00006662,-0.00000230,0.00005611,0.00012385 ,0.00027277,-0.00025332,-0.00008327,0.00051260,-0.00066227,-0.00053354 ,-0.00060823,0.00072168,0.00063793,-0.00007871,0.00073860,-0.00129890, -0.00126447,0.00382195,-0.02714688,0.00589972,-0.01285072,-0.00031219, 0.00143271,-0.00139156,-0.10339308,0.05397080,-0.15187341,0.00009684,- 0.00559234,0.02533873,0.14597217,-0.21917351,0.44814994,0.00043629,0.0 0123087,-0.00096245,-0.00045185,-0.00028232,-0.00013970,0.00016746,0.0 0004416,-0.00013586,-0.00001169,0.00000179,-0.00000036,-0.00000324,-0. 00001391,0.00002319,0.00002172,0.00000420,-0.00000308,0.00001096,0.000 02226,-0.00002523,-0.00003037,0.00001259,0.00001607,0.00011492,0.00012 614,-0.00012862,-0.00022644,-0.00004689,0.00023065,0.00027374,0.000193 16,-0.00041229,0.00139552,0.00064782,0.00147798,-0.00454342,-0.0034360 6,-0.00161538,0.00012898,0.00013909,0.00002023,0.00008256,0.02272915,- 0.02886609,-0.00061830,0.00139343,0.00008125,-0.10569434,0.00016935,-0 .02349149,0.62485009,0.00016514,-0.00018224,0.00023997,0.00005511,-0.0 0012926,-0.00005494,0.00012286,-0.00002821,0.00004048,0.00000114,0.000 00446,-0.00001573,0.00000114,0.00000232,-0.00000937,-0.00002747,0.0000 0640,-0.00001706,0.00000637,-0.00001388,0.00002041,0.00007778,0.000074 46,-0.00007724,-0.00006555,0.00013603,-0.00021454,-0.00012154,-0.00014 300,0.00006542,-0.00002353,-0.00002272,0.00066029,0.00067007,0.0001889 7,0.00056906,-0.00184026,0.00482245,0.00279199,-0.00013585,0.00056681, -0.00128909,0.02308909,0.00179098,0.00770656,-0.00655617,-0.00711343,0 .00211727,-0.00782353,-0.11676880,0.06151675,0.02499914,0.54910960,-0. 00028528,-0.00015281,0.00039857,0.00015110,0.00014170,-0.00004621,-0.0 0011444,-0.00000888,-0.00004886,-0.00004239,-0.00001758,0.00001711,0.0 0001094,-0.00002499,0.00003521,0.00006488,-0.00000467,0.00001326,-0.00 002575,0.00002593,-0.00004510,-0.00008109,-0.00011129,0.00012764,0.000 16624,-0.00012757,0.00019767,-0.00009201,0.00009679,-0.00003033,0.0000 8431,0.00001059,-0.00074285,0.00004413,-0.00047608,0.00092795,-0.00045 085,0.00186544,0.00411336,-0.00025389,0.00056620,-0.00079760,-0.020205 07,0.00612136,-0.02181094,0.00691760,0.00375869,-0.00246754,-0.0197201 1,0.07091233,-0.16477348,-0.00480475,0.04381165,0.50486054,-0.00000020 ,0.00006943,-0.00000709,-0.00001998,-0.00001166,-0.00001464,0.00001940 ,-0.00001071,0.00000933,0.00000539,0.00000616,-0.00000412,-0.00000275, 0.00000381,-0.00000325,-0.00000935,0.00000162,-0.00000305,0.00000232,- 0.00000329,0.00000746,0.00001619,0.00001805,-0.00002098,-0.00003160,0. 00001447,-0.00002529,0.00001189,-0.00001438,-0.00000027,-0.00001876,-0 .00000958,0.00009364,-0.00004923,0.00000053,-0.00016532,-0.00010630,-0 .00013217,0.00005234,-0.00001365,0.00006733,-0.00004779,0.00082010,-0. 00040144,-0.00111473,-0.00048285,0.00095632,0.00026868,-0.00043956,-0. 00268440,-0.00650724,-0.05575632,-0.01750516,-0.02209178,0.05214086,-0 .00004694,-0.00006387,-0.00003335,0.00001710,0.00002781,0.00003597,-0. 00001660,0.00000319,0.00000753,0.00000453,0.00000099,0.00000213,-0.000 00029,0.00000338,-0.00000312,-0.00000304,-0.00000085,0.00000240,0.0000 0105,-0.00000206,0.00000222,0.00000009,-0.00000307,0.00000047,-0.00000 935,-0.00000805,0.00002018,0.00003407,0.00001680,-0.00001244,-0.000005 85,-0.00002037,-0.00005788,-0.00004590,-0.00000659,-0.00020651,0.00062 284,-0.00090998,-0.00074620,0.00005297,-0.00019758,0.00029474,-0.00358 611,-0.00129268,0.00198527,0.00060147,0.00177033,-0.00087970,0.0053083 4,0.01416756,0.02564748,-0.01877974,-0.14412098,-0.12411520,0.01710394 ,0.14972796,0.00011790,0.00011958,-0.00004438,-0.00005369,-0.00007892, -0.00002472,0.00007862,-0.00000921,0.00000445,0.00000310,0.00000601,-0 .00000520,-0.00000181,0.00000489,-0.00000436,-0.00001627,0.00000440,-0 .00000735,0.00000705,-0.00000406,0.00001120,0.00003282,0.00003882,-0.0 0004306,-0.00002970,0.00008303,-0.00010567,-0.00006312,-0.00007742,0.0 0007341,0.00005189,-0.00003817,0.00020865,0.00021917,0.00005578,0.0003 6190,-0.00078469,0.00065812,0.00075990,-0.00004633,0.00020812,-0.00042 026,0.00850072,0.00051827,-0.00119360,-0.00219541,-0.00194195,0.000868 19,-0.01175074,-0.00317075,-0.03360761,-0.02188455,-0.12139263,-0.2063 6429,0.02905473,0.12759959,0.23632871,0.00009599,0.00016398,-0.0000519 5,-0.00003989,-0.00007459,-0.00002109,0.00004773,0.00000205,0.00000101 ,0.00000206,-0.00000066,-0.00000403,-0.00000020,0.00000086,-0.00000484 ,-0.00000921,0.00000094,-0.00000464,0.00000457,-0.00000382,0.00000509, 0.00001712,0.00002514,-0.00002469,-0.00002174,0.00004498,-0.00007076,- 0.00001914,-0.00003966,0.00002536,-0.00002309,0.00001743,0.00013307,0. 00009441,0.00000585,-0.00005835,-0.00039055,0.00009921,0.00022003,0.00 001883,0.00003208,-0.00005062,0.00044888,0.00096499,0.00191130,-0.0002 5516,0.00027931,-0.00158220,-0.00260330,0.00143847,-0.00636784,-0.2238 2164,0.11874710,0.03086476,0.00386734,-0.00319368,0.00018240,0.2385104 5,-0.00014450,-0.00020718,0.00015217,0.00008854,0.00007639,0.00000624, -0.00005359,-0.00000861,0.00002056,0.00000051,-0.00000029,0.00000084,0 .00000006,0.00000079,-0.00000065,0.00000229,-0.00000137,0.00000258,-0. 00000472,-0.00000104,0.00000016,-0.00000354,-0.00001578,0.00001228,-0. 00000682,-0.00004799,0.00006395,0.00004351,0.00003298,-0.00006027,-0.0 0006272,-0.00008144,-0.00005205,-0.00026665,-0.00018516,-0.00024347,0. 00062564,0.00100105,0.00048834,-0.00007288,0.00004981,-0.00003937,-0.0 0497041,-0.00383877,-0.00013185,0.00102764,0.00119953,-0.00201028,0.01 760559,-0.01288826,0.00954343,0.11696643,-0.13238655,-0.02273164,0.016 69417,-0.01085630,-0.00431105,-0.13430644,0.14279572,0.00018977,0.0003 8817,-0.00028813,-0.00015467,-0.00010332,-0.00003937,0.00006943,0.0000 0805,-0.00002519,0.00000464,0.00000471,-0.00000486,-0.00000360,0.00000 085,-0.00000045,-0.00000712,0.00000221,-0.00000465,0.00000741,0.000001 14,0.00000285,0.00000568,0.00002722,-0.00002440,-0.00000847,0.00004969 ,-0.00007437,-0.00003589,-0.00003314,0.00005763,0.00002812,0.00005790, 0.00008272,0.00013268,0.00010180,0.00004384,-0.00100637,-0.00136684,-0 .00093570,0.00007591,-0.00006888,0.00011630,0.00331025,0.00526812,-0.0 0119810,-0.00105731,-0.00091085,0.00116788,-0.03045291,0.02311818,-0.0 0490276,0.03534825,-0.02505512,-0.05460659,0.02227642,-0.01426845,-0.0 0238303,-0.02916293,0.01690957,0.06306507,-0.00006921,-0.00003583,-0.0 0007990,-0.00000127,0.00003534,-0.00000460,-0.00003672,0.00000183,-0.0 0000539,0.00000025,0.00000074,0.00000170,-0.00000053,-0.00000143,0.000 00377,0.00000805,-0.00000139,0.00000398,-0.00000351,0.00000279,-0.0000 0440,-0.00001647,-0.00001887,0.00002091,0.00001245,-0.00004040,0.00006 106,0.00002893,0.00003165,-0.00002530,-0.00002633,-0.00002148,-0.00013 971,-0.00018197,-0.00014097,0.00020914,-0.00005908,-0.00042954,0.00010 419,0.00000407,-0.00011720,0.00011013,0.00115013,0.00113452,-0.0014136 6,-0.00347944,0.00076764,-0.00183499,0.00564972,0.00312577,0.00194655, -0.23659179,-0.13424659,0.02937827,-0.00012959,0.00074604,-0.00055920, -0.01740471,-0.01451709,0.00165558,0.25095674,0.00002575,0.00008812,-0 .00003019,0.00001169,-0.00003476,-0.00001481,0.00003002,0.00001031,-0. 00000914,-0.00000695,-0.00000477,0.00000079,0.00000208,-0.00000396,0.0 0000253,0.00000348,0.00000074,-0.00000180,0.00000106,0.00000250,-0.000 00499,0.00000269,0.00000115,-0.00000062,0.00002405,0.00003598,-0.00004 291,-0.00005785,-0.00001656,0.00003828,0.00006302,0.00001721,-0.000061 71,0.00034547,0.00013955,0.00013875,-0.00025501,0.00007035,0.00018785, 0.00003317,0.00004297,-0.00008353,-0.00486831,-0.00148159,0.00106740,0 .00115640,0.00157130,-0.00304697,-0.01520792,-0.01533245,0.00629356,-0 .12619508,-0.14222036,0.01779687,-0.01529093,-0.01019238,0.00226711,0. 01612113,0.01460136,-0.00269650,0.14301596,0.15365246,-0.00005591,-0.0 0006043,0.00000805,-0.00000268,0.00004148,-0.00000380,-0.00005185,-0.0 0000565,0.00000536,0.00000524,-0.00000033,-0.00000100,-0.00000142,0.00 000069,-0.00000278,0.00000101,-0.00000255,0.00000308,-0.00000297,-0.00 000225,0.00000135,-0.00001421,-0.00000910,0.00001170,-0.00001665,-0.00 006076,0.00007088,0.00007921,0.00002874,-0.00006004,-0.00008719,-0.000 03938,0.00004674,-0.00042004,-0.00033019,-0.00013953,0.00014555,0.0000 8441,-0.00008029,-0.00003969,-0.00009931,0.00012497,0.00454910,0.00354 719,-0.00028454,-0.00187554,-0.00291317,0.00045182,0.02533540,0.020472 84,-0.00737983,0.02004499,0.01220722,-0.05361159,-0.02230505,-0.014492 66,0.00520447,0.00422794,0.00276052,-0.00098756,-0.02814947,-0.0243762 5,0.06081334,-0.00055592,-0.00059525,0.00055221,0.00033149,0.00047924, -0.00000801,-0.00032987,-0.00015026,0.00019376,0.00008082,0.00002882,- 0.00003026,-0.00002377,0.00004378,-0.00005797,-0.00007229,-0.00001308, 0.00000114,-0.00002553,-0.00005166,0.00009304,0.00001878,0.00010577,-0 .00013039,-0.00062159,-0.00040289,0.00037932,0.00101550,0.00061350,-0. 00154339,-0.00434397,-0.00373912,-0.00079812,0.00046605,0.00460907,-0. 03209286,0.00310855,0.00225898,-0.00216935,-0.00007550,0.00020495,0.00 091727,-0.03764715,-0.01814843,0.00677466,0.00383507,0.00098777,-0.004 75187,-0.16102589,-0.07155359,0.01087612,0.00550010,-0.00032361,0.0052 1777,-0.00011632,0.00050329,-0.00179755,0.00077259,0.00260979,-0.00214 585,-0.00047360,0.00227404,-0.00246611,0.57669019,-0.00037532,-0.00039 512,0.00030670,0.00016054,0.00019676,0.00004546,-0.00022374,-0.0000635 8,0.00011007,0.00005094,0.00000972,-0.00002307,-0.00001261,0.00001235, -0.00002771,-0.00002128,-0.00000546,-0.00000204,-0.00004366,-0.0000354 6,0.00003950,0.00005144,0.00004296,-0.00006554,-0.00050859,-0.00034388 ,0.00013978,0.00091101,0.00078004,-0.00089579,-0.00266860,0.00523371,0 .00038343,-0.00269092,0.00658753,-0.00236516,0.00139627,-0.00000014,-0 .00027144,-0.00003186,-0.00002587,0.00081809,-0.00667877,-0.00108980,- 0.01534462,0.00545729,0.00551215,0.00525840,-0.06571711,-0.13759813,0. 04502986,-0.01355126,-0.01521231,0.00624799,0.00045570,0.00249294,-0.0 0184750,-0.00146659,0.00076412,-0.00096883,0.00075063,-0.00080926,0.00 204109,-0.03293495,0.52891617,0.00011908,0.00018411,-0.00022514,0.0000 0432,-0.00000921,-0.00003046,0.00004526,-0.00001751,-0.00000601,-0.000 00597,-0.00000395,-0.00000203,0.00000232,-0.00000065,-0.00000234,-0.00 000335,0.00000525,-0.00000663,-0.00000852,-0.00000203,0.00001058,0.000 02905,0.00004179,-0.00005970,-0.00011315,-0.00008276,-0.00007618,0.000 16332,0.00035606,-0.00034685,-0.00175577,0.00113731,0.00233852,-0.0086 0698,0.00755885,-0.02128317,-0.00173688,-0.00052988,-0.00156539,0.0002 8752,0.00046691,0.00042618,0.00249652,-0.01625047,0.00839180,-0.008125 81,0.00185253,0.00181238,-0.00214424,0.03734532,-0.09882171,0.02466479 ,0.01926794,-0.00847137,0.00050305,0.00011276,0.00124219,0.00015409,-0 .00079130,0.00090784,-0.00117908,0.00328972,-0.00454769,0.02438896,0.0 0500888,0.49860915,-0.00017437,-0.00014221,0.00025075,-0.00054012,0.00 066423,-0.00025349,-0.00064985,0.00054078,-0.00050755,-0.00014780,-0.0 0009930,0.00018892,0.00007448,-0.00011135,0.00011856,0.00032596,-0.000 08125,0.00017562,0.00013122,0.00016695,-0.00036609,-0.00065620,-0.0009 1895,0.00119160,0.00294758,-0.00055244,0.00169312,-0.00373212,-0.00348 033,0.00254434,0.00705727,0.00734072,-0.02845895,-0.23393724,-0.006122 18,-0.07557255,-0.03922417,-0.01270615,-0.00327946,0.00626477,-0.00051 779,-0.00521177,0.00952947,-0.00574026,0.01068739,-0.00307347,0.001799 34,-0.00390844,-0.00693493,-0.00913957,0.02562659,-0.00500561,-0.00199 746,-0.00041735,-0.00007171,0.00038691,-0.00045542,0.00024314,0.000274 14,-0.00046016,0.00061891,-0.00101390,0.00132359,-0.08018317,0.0124378 7,-0.02017437,0.83841983,-0.00204448,-0.00036000,0.00168331,-0.0001398 0,0.00001605,-0.00023390,-0.00022075,0.00013492,0.00001720,-0.00001319 ,0.00000357,0.00002464,0.00001305,-0.00003104,-0.00001140,0.00004627,- 0.00004173,0.00006030,0.00013586,-0.00001416,-0.00013917,-0.00010095,- 0.00035235,0.00048370,0.00162542,-0.00001540,0.00079754,-0.00188952,-0 .00292430,0.00360965,0.01436600,0.00372110,0.00661607,-0.03000085,-0.0 5937639,0.00866888,-0.00471484,-0.01082731,-0.00584673,0.00416947,0.00 159297,-0.00116174,-0.00248164,0.00072382,0.00170023,0.00185831,0.0008 1491,-0.00099543,0.00041715,-0.01143032,0.02166170,-0.00326737,-0.0015 9101,0.00039318,-0.00002798,-0.00001574,0.00018726,-0.00011247,0.00020 213,-0.00013221,0.00028698,-0.00026795,0.00107662,0.00264026,-0.085120 85,0.01367588,0.21279113,0.32709274,0.00507816,-0.00014702,-0.00546108 ,-0.00025559,0.00002644,-0.00032701,-0.00010661,0.00017158,-0.00040919 ,-0.00009688,-0.00008831,0.00010146,0.00001588,-0.00007781,0.00010776, 0.00020394,-0.00000302,0.00001346,-0.00016326,0.00006895,-0.00009924,- 0.00006290,0.00003813,0.00012604,-0.00090978,-0.00015013,0.00006822,0. 00216315,0.00258722,-0.00462103,-0.03131391,-0.00126299,-0.03395442,-0 .09419985,0.01233149,-0.19590029,0.00806203,-0.00401411,0.02236534,0.0 0513586,-0.00070235,-0.00327860,0.01567966,-0.00193943,0.01077506,-0.0 0796627,-0.00083899,-0.00284100,0.00076615,0.00499885,-0.00122948,-0.0 0497272,-0.00286938,-0.00098213,0.00023896,0.00031057,-0.00040749,0.00 022264,0.00055366,-0.00026848,0.00009343,-0.00119620,0.00151561,-0.007 83805,0.02979459,-0.17441544,-0.07972212,-0.14595430,0.62006594,-0.001 75288,0.00052387,0.00331345,0.00009551,-0.00046834,0.00031796,0.000450 52,-0.00016806,0.00031528,0.00003670,0.00006810,-0.00010900,-0.0000209 6,0.00004095,-0.00007275,-0.00019230,0.00004952,-0.00009788,0.00000258 ,-0.00007918,0.00017766,0.00023099,0.00043180,-0.00060017,-0.00080877, 0.00041412,-0.00102805,0.00083545,-0.00063569,0.00058730,-0.00305970,- 0.00099879,0.01358249,-0.08842754,-0.03952996,-0.00730814,0.00536950,0 .00111926,-0.00931232,-0.00304492,0.00050731,0.00217563,-0.00279221,0. 00332039,-0.00509819,0.00050156,-0.00159024,0.00223749,0.00513825,-0.0 0173917,0.00403342,-0.00101458,0.00049595,-0.00048701,0.00009427,-0.00 005828,0.00032627,0.00022496,-0.00023863,0.00014963,-0.00009845,-0.000 15463,0.00012089,-0.00901803,-0.01391281,0.01947372,-0.48892081,-0.191 68079,0.19765029,0.58529215,-0.00013209,0.00035970,0.00061614,0.000319 03,-0.00037372,0.00045938,0.00037587,-0.00003960,-0.00015532,-0.000062 72,-0.00003275,-0.00000057,0.00001351,-0.00001351,0.00006659,0.0000430 5,0.00003126,-0.00003400,-0.00005266,0.00005022,-0.00000216,0.00007549 ,0.00009383,-0.00011111,-0.00024563,0.00043458,-0.00056602,0.00041529, 0.00118533,-0.00010144,0.00143583,-0.00546274,0.00396764,-0.03257224,0 .00810376,-0.00237920,0.00213204,0.00694516,-0.00151570,-0.00238362,-0 .00052247,0.00122988,0.00198364,0.00076116,-0.00067253,-0.00143865,-0. 00092237,0.00055736,-0.00147493,0.00031802,0.00296709,-0.00082891,0.00 033607,-0.00052365,0.00007474,0.00006780,0.00010834,0.00015672,0.00001 473,-0.00000754,-0.00007297,-0.00017655,0.00008865,-0.01694484,0.00385 670,0.01911400,-0.19223377,-0.16874662,0.10396111,0.24290467,0.1522670 8,-0.00122736,-0.00002505,0.00031398,-0.00049949,0.00059820,-0.0004050 8,-0.00049812,-0.00005647,0.00032013,0.00016047,0.00009133,-0.00003805 ,-0.00003546,0.00009744,-0.00015606,-0.00019852,-0.00003865,0.00004226 ,0.00014173,-0.00007830,0.00013908,-0.00014923,-0.00002200,-0.00003828 ,0.00034707,-0.00034557,0.00086679,-0.00101278,-0.00268371,0.00087523, -0.00091770,0.00102701,-0.00265825,-0.00808207,-0.00033902,0.03318550, -0.00292443,-0.00062406,-0.00329958,0.00026526,0.00016146,0.00003566,- 0.00656174,0.00004922,-0.00315684,0.00375725,0.00122911,0.00048158,0.0 0167557,0.00290459,-0.00956279,0.00381785,0.00062705,0.00124065,-0.000 18567,-0.00013652,-0.00006842,-0.00032875,-0.00011272,0.00005645,-0.00 016288,0.00069515,-0.00093618,0.03651752,0.02249562,-0.01651976,0.1899 8966,0.10028705,-0.20252243,-0.21503489,-0.12224261,0.20042457,0.00005 270,0.00010348,-0.00006409,-0.00001939,-0.00005817,0.00000804,0.000053 51,0.00000932,-0.00001690,-0.00000799,-0.00000311,0.00000122,0.0000018 9,-0.00000358,0.00000446,0.00000307,0.00000251,-0.00000387,0.00000020, 0.00000316,-0.00000434,0.00000817,0.00001043,-0.00001000,0.00001024,0. 00005503,-0.00007253,-0.00004352,0.00000309,0.00004568,-0.00001736,-0. 00015656,0.00010125,0.00095918,0.00058033,0.00008741,0.00005320,-0.000 21883,0.00037151,0.00005597,0.00001056,-0.00011714,0.00108941,-0.00062 160,0.00620754,-0.00206597,-0.00107984,-0.00107655,-0.02919662,0.00298 564,-0.00602703,0.00088032,0.00142497,-0.00183250,-0.00008322,0.000038 68,0.00042294,0.00026416,-0.00103064,0.00072742,0.00024939,-0.00014683 ,-0.00024614,-0.24961521,0.10658990,-0.03715757,-0.00218102,0.00042796 ,-0.00212280,0.00161135,-0.00148767,0.00209580,0.27845584,0.00002787,0 .00011259,-0.00004810,-0.00001593,-0.00001673,-0.00000538,0.00001716,0 .00001323,-0.00001984,-0.00001253,-0.00000294,0.00000456,0.00000233,-0 .00000563,0.00000871,0.00001212,0.00000155,0.00000039,-0.00000173,0.00 000795,-0.00001239,-0.00000732,-0.00001572,0.00001694,0.00004848,0.000 03167,-0.00001710,-0.00007992,-0.00000403,0.00007536,0.00015014,0.0001 4200,-0.00012784,-0.00052008,-0.00031614,0.00087733,-0.00025294,-0.000 21865,0.00009073,-0.00011804,0.00006169,-0.00015752,-0.00144999,-0.002 13661,0.00394922,-0.00181947,-0.00061330,-0.00126235,-0.02773212,0.009 50862,-0.00456559,-0.00194906,0.00213373,-0.00067851,0.00035986,-0.000 45098,-0.00001143,0.00077094,-0.00014033,-0.00034537,-0.00004239,0.000 12626,-0.00023180,0.11294019,-0.10827981,0.02226278,0.00714282,-0.0024 2443,-0.00095835,-0.00142066,0.00043678,0.00048904,-0.11002225,0.11532 756,-0.00002658,0.00003257,0.00004912,0.00000195,0.00000573,-0.0000038 2,-0.00001623,-0.00001575,0.00001665,0.00001276,0.00000382,-0.00000393 ,-0.00000501,0.00000844,-0.00001088,-0.00001784,-0.00000091,-0.0000033 7,-0.00000140,-0.00000794,0.00001916,0.00000082,0.00004245,-0.00004294 ,-0.00012681,-0.00001594,0.00000171,0.00017537,0.00005441,-0.00029008, -0.00082260,-0.00091240,-0.00047876,0.00219666,0.00143496,-0.00445132, 0.00060770,0.00028569,-0.00003866,-0.00009047,-0.00002994,-0.00000068, -0.00021428,0.00043287,-0.00149331,0.00087108,0.00058887,0.00040351,0. 00922438,-0.00125616,0.00188755,0.00155244,-0.00084473,0.00054624,0.00 026215,0.00004312,-0.00024520,-0.00028050,0.00011223,0.00040494,-0.000 08785,-0.00008805,-0.00006693,-0.03868020,0.02119149,-0.05306466,-0.03 194825,0.01691634,-0.00889791,0.00111541,-0.00321317,0.00220972,0.0391 6343,-0.02402650,0.05976105,-0.00004664,0.00024171,-0.00002979,-0.0000 1191,-0.00002842,-0.00001418,0.00003436,0.00001723,-0.00002484,-0.0000 1583,-0.00000498,0.00000687,0.00000257,-0.00000524,0.00000914,0.000010 71,0.00000282,-0.00000188,-0.00000370,0.00000881,-0.00000992,-0.000002 86,-0.00000237,0.00000091,0.00001549,0.00004576,-0.00005268,-0.0000442 2,0.00002335,-0.00000266,-0.00013871,0.00028318,-0.00014062,-0.0000211 6,0.00070745,0.00016558,0.00015658,-0.00067945,0.00012747,-0.00014630, 0.00056227,-0.00006133,0.00623383,-0.00349753,0.00078173,-0.00333462,0 .00016204,0.00099623,-0.00956490,-0.02949601,-0.01484058,-0.00012539,0 .00071402,-0.00192817,0.00035230,0.00033284,0.00059029,-0.00008015,-0. 00025739,0.00050249,-0.00005991,0.00001876,-0.00001112,-0.04752991,0.0 1359477,0.00821980,-0.00029696,-0.00249022,-0.00414935,0.00042628,-0.0 0056145,0.00088456,-0.00065213,0.02381941,0.01725014,0.05470019,0.0001 9331,0.00004011,-0.00009225,-0.00001990,-0.00007565,0.00000890,0.00007 969,0.00002341,-0.00002754,-0.00001738,-0.00000532,0.00000743,0.000004 07,-0.00000538,0.00000943,0.00000790,0.00000344,-0.00000226,0.00000606 ,0.00000837,-0.00001195,0.00000464,-0.00000199,0.00000413,0.00009018,0 .00010598,-0.00009587,-0.00017596,-0.00011216,0.00017630,0.00032587,-0 .00044921,-0.00021405,0.00124115,-0.00029302,0.00086924,-0.00088278,0. 00052361,0.00033388,-0.00016872,-0.00011617,-0.00049568,0.00692131,-0. 00241069,0.00271400,-0.00309612,-0.00036696,0.00028615,-0.01698342,-0. 01984887,-0.00647750,-0.00037084,0.00075246,-0.00278614,0.00026844,-0. 00014779,0.00101432,0.00034873,-0.00008012,0.00003906,-0.00023876,0.00 017163,0.00028991,0.01441821,-0.20520810,-0.11348915,-0.00162243,0.009 42164,0.00386057,0.00048757,-0.00018179,0.00010232,0.00252458,-0.01327 087,-0.01068534,-0.00351801,0.23152420,-0.00012260,0.00011695,0.000109 98,-0.00000179,0.00006213,-0.00000847,-0.00003069,-0.00003476,0.000040 52,0.00001813,0.00001083,-0.00000674,-0.00000831,0.00001483,-0.0000156 9,-0.00002885,0.00000411,-0.00000468,-0.00000671,-0.00001254,0.0000304 6,0.00002526,0.00004669,-0.00007813,-0.00021593,-0.00002697,-0.0000073 9,0.00029917,0.00021442,-0.00026751,-0.00091677,0.00086969,0.00022659, 0.00001619,0.00146538,-0.00223154,0.00043643,-0.00020375,-0.00041592,- 0.00051812,0.00018037,-0.00004919,-0.00096004,0.00053114,0.00013063,0. 00066941,-0.00022835,-0.00036731,-0.00083778,0.01061227,0.00965367,0.0 0013043,0.00025098,0.00226080,-0.00024353,-0.00113093,-0.00010326,0.00 006331,-0.00016527,-0.00012710,0.00006269,-0.00016292,-0.00010084,0.00 887047,-0.11785130,-0.13484196,0.00309717,-0.02808540,-0.01947857,-0.0 0080528,0.00438377,0.00110571,-0.00041577,0.00450514,0.00406359,-0.008 45917,0.12465166,0.14042852,0.00016240,-0.00010803,-0.00035900,-0.0006 2166,0.00132593,-0.00330474,-0.00112662,0.00069918,0.00081637,0.000245 68,0.00038551,-0.00005123,-0.00003135,0.00011030,-0.00034869,-0.000418 47,-0.00011557,0.00009479,0.00049128,0.00002342,0.00033381,-0.00176300 ,0.00008944,-0.00011059,0.00319842,0.00073332,0.00150545,-0.02234318,- 0.02576063,-0.00048175,-0.11578934,-0.11593578,-0.00715743,-0.00017445 ,-0.00146781,0.00453061,0.00010246,-0.00065284,-0.00035707,-0.00017364 ,0.,0.00020649,-0.00008413,0.00003232,-0.00005357,-0.00003323,-0.00006 547,0.00015946,-0.00002570,-0.00016759,0.00026694,-0.00006064,0.000052 17,-0.00005814,0.00000906,0.,0.00002395,0.00001583,-0.00000169,0.00000 688,-0.00001588,-0.00000870,0.00000765,-0.00003837,-0.00067069,0.00000 488,0.00086053,0.00160502,-0.00184754,-0.00155761,0.00046392,-0.000980 18,0.00006922,0.00007411,-0.00007189,-0.00002032,0.00001603,-0.0000407 3,0.13346137,-0.00008923,0.00009078,0.00029316,0.00125629,-0.00060403, 0.00023035,0.00084124,-0.00012531,-0.00031927,-0.00018209,-0.00011449, -0.00008115,0.00009626,-0.00010242,0.00020992,0.00022956,0.00009209,-0 .00012548,-0.00024719,0.00002951,-0.00014103,0.00003025,0.00015887,-0. 00003725,-0.00024025,0.00060487,-0.00051177,0.00295207,0.01001836,-0.0 0046105,-0.10860037,-0.23308678,-0.01232052,-0.00447764,-0.00780745,0. 01246542,0.00172704,-0.00179991,0.00007076,-0.00005720,-0.00004841,-0. 00004333,-0.00051511,0.00020629,-0.00021252,-0.00010001,-0.00023745,0. 00026838,0.00012217,0.00000960,0.00001189,0.00003811,0.00005919,-0.000 05182,0.00000561,-0.00000546,0.00002483,0.00000591,-0.00001665,0.00001 397,-0.00001810,0.00001093,-0.00001846,-0.00002232,-0.00006527,-0.0000 9847,-0.00602399,-0.00061829,0.00037762,0.00177656,0.00149633,-0.00275 151,0.00006939,0.00001534,-0.00003476,0.00003337,0.00001137,0.00000179 ,0.12124335,0.25350606,-0.00007439,-0.00001800,-0.00038679,-0.00059145 ,0.00047262,-0.00069322,-0.00060259,0.00011749,0.00034145,0.00018227,0 .00016657,0.00004373,-0.00004160,0.00009414,-0.00020872,-0.00026177,-0 .00007952,0.00009202,0.00029289,-0.00008169,0.00017137,-0.00058862,-0. 00000810,-0.00025866,0.00050092,-0.00003117,0.00090856,-0.00434699,-0. 00846213,0.00166359,-0.00942918,-0.01455683,-0.04725277,0.01541063,0.0 2925627,-0.01466217,-0.00301673,0.00356036,-0.00110124,0.00002298,-0.0 0027883,0.00005440,0.00111722,-0.00073960,-0.00006712,0.00016995,0.000 64100,-0.00042228,-0.00034138,-0.00005650,-0.00003802,-0.00007695,-0.0 0006398,0.00011432,-0.00001195,0.00001023,-0.00003686,-0.00001224,0.00 003968,-0.00003886,0.00002768,-0.00001474,0.00002514,0.00055647,-0.000 53723,-0.00013010,0.00759925,0.00429652,-0.00045884,-0.00304288,-0.002 36231,0.00130989,-0.00000632,0.00003127,0.00004404,-0.00005732,0.00001 886,-0.00018494,0.00264899,0.01055449,0.06500009,-0.00019792,0.0002057 6,0.00018769,0.00151154,0.00084099,-0.00102225,-0.00091550,-0.00081537 ,-0.00144996,0.00061890,-0.00019900,-0.00004104,0.00000136,0.00050973, -0.00046634,-0.00060962,-0.00018223,0.00017110,0.00059091,-0.00042001, 0.00016795,-0.00170825,-0.00023052,-0.00033960,0.00130412,0.00004190,0 .00155411,-0.02692456,0.02252958,0.01648298,-0.09925026,0.02419330,0.0 2914785,-0.00065253,0.00074148,0.01096801,-0.00091569,0.00021757,0.000 50045,-0.00000382,-0.00012709,-0.00002221,-0.00029700,-0.00019003,0.00 008134,0.00029723,0.00019569,-0.00005722,0.00018998,0.00001286,-0.0000 2819,0.00007715,-0.00003292,0.00006976,-0.00001230,-0.00000350,-0.0000 0378,-0.00000981,-0.00000291,-0.00000043,0.00000377,0.00001145,-0.0000 1411,-0.00013093,-0.00045088,0.00021374,0.00134325,0.00003732,-0.00108 543,-0.00021615,0.00047576,0.00010606,0.00002611,0.00003412,-0.0000709 5,0.00002395,0.00007778,-0.00015063,0.00719313,-0.01100106,-0.00777437 ,0.57963846,0.00007862,0.00023670,0.00026431,-0.00191580,-0.00155790,- 0.00090070,0.00022868,-0.00007319,0.00042020,-0.00027072,0.00009980,-0 .00008475,-0.00001017,-0.00013192,0.00016806,0.00012190,0.00006517,-0. 00008486,-0.00015215,0.00000158,-0.00006734,0.00009279,0.00019457,-0.0 0026032,-0.00025781,0.00040088,-0.00096656,0.01199017,-0.00320844,-0.0 0019918,0.01529029,-0.12148969,-0.04095386,-0.00551533,0.01118276,0.00 281789,0.00119102,0.00010162,0.00181907,-0.00029906,-0.00002608,0.0001 5451,-0.00034748,0.00065381,-0.00035150,-0.00017264,-0.00045477,0.0001 8481,-0.00000174,-0.00006893,0.00003006,-0.00004555,0.00003393,-0.0000 3404,0.00001099,-0.00000595,0.00001040,0.00001630,0.00000325,0.0000142 2,-0.00001046,0.00000044,0.00000843,0.00037235,-0.00009066,-0.00037192 ,-0.00223496,-0.00020833,0.00068649,0.00141945,0.00013868,-0.00064803, 0.00002277,-0.00002095,0.00011541,-0.00001433,-0.00001324,0.00004183,0 .01423551,-0.02186094,-0.01901651,0.11660497,0.51625293,0.00016060,0.0 0025482,0.00017903,-0.00072722,0.00059066,-0.00153288,-0.00113848,-0.0 0061932,-0.00022315,0.00067169,-0.00006024,-0.00007627,-0.00013818,0.0 0047412,-0.00058788,-0.00079567,-0.00022257,0.00016342,0.00059324,-0.0 0038375,0.00048516,-0.00114995,0.00044698,-0.00066266,-0.00048797,-0.0 0044766,0.00039933,0.00412974,0.00257178,0.00921978,0.02396074,-0.0431 6368,-0.09440138,0.01672285,-0.01018856,-0.03516019,-0.00210951,-0.001 95733,-0.00200762,0.00070756,0.00006915,-0.00053647,0.00013478,-0.0004 0897,0.00009194,0.00020658,0.00027410,-0.00001563,0.00009040,-0.000136 35,0.00001404,0.00006724,0.00002250,0.00003135,-0.00000626,-0.00001108 ,-0.00000908,0.00000696,-0.00001817,0.00001551,-0.00000721,0.00000829, -0.00001018,-0.00053100,0.00129458,0.00028993,0.00224033,-0.00049288,- 0.00100973,0.00008551,-0.00178267,-0.00024924,-0.00005264,0.00005798,- 0.00016919,0.00009611,-0.00006670,0.00023906,0.00238306,-0.00546923,-0 .00190413,-0.14359254,0.15350776,0.33405117,0.00024535,0.00092927,-0.0 0039007,-0.00018016,0.00086816,0.00035750,-0.00028667,-0.00026038,-0.0 0006327,0.00013920,-0.00003117,-0.00001938,-0.00002829,0.00011418,-0.0 0016030,-0.00019307,-0.00003353,0.00001820,0.00008318,-0.00008968,0.00 012501,0.00003306,0.00010854,-0.00014955,-0.00035506,-0.00006204,0.000 83156,0.00105150,0.00151287,0.00008712,0.01021476,0.01532193,0.0027930 9,0.00052263,-0.00041309,0.00123992,0.00076227,0.00018540,0.00018890,- 0.00022164,-0.00003167,0.00000415,0.00034506,0.00033013,0.00002307,-0. 00027489,-0.00029658,0.00003228,-0.00014211,-0.00004233,0.00001035,-0. 00004959,0.00001263,-0.00003222,0.00000577,-0.00000418,-0.00000274,0.0 0001229,0.00000620,0.00000387,-0.00000627,-0.00000628,0.00002214,0.000 20836,0.00012691,-0.00001197,-0.00118811,-0.00036237,-0.00036956,0.000 49073,0.00006704,0.00000316,-0.00001300,-0.00003233,0.00005102,-0.0000 2948,-0.00003917,0.00004593,-0.00193293,0.00309516,0.00291511,-0.14808 655,-0.10464395,-0.01600456,0.66344141,0.00013689,0.00001904,0.0001799 8,-0.00054378,-0.00088873,-0.00031297,-0.00026477,0.00000322,-0.000185 59,-0.00002651,-0.00002185,0.00004783,0.00000991,0.00001249,0.00001192 ,0.00002691,-0.00000454,-0.00000971,-0.00003712,0.00001217,-0.00005212 ,0.00007821,0.00008405,0.00017084,-0.00022582,-0.00002793,0.00007517,- 0.00053715,-0.00070125,-0.00184379,-0.00133327,-0.02023723,-0.01033895 ,-0.00168697,0.00000895,0.00166961,0.00041379,0.00014940,0.00031324,-0 .00012164,-0.00001848,0.00006938,0.00009865,0.00003195,0.00009306,-0.0 0014774,-0.00007484,-0.00000242,-0.00009175,0.00004747,0.00001452,-0.0 0004191,-0.00002183,-0.00003770,0.00000321,0.00001172,0.00000268,-0.00 000575,0.00000605,-0.00001102,0.00000598,-0.00001129,0.00000874,0.0000 3107,-0.00017927,-0.00002400,0.00118846,0.00006259,-0.00070930,-0.0003 7982,0.00064458,0.00114343,0.00000027,-0.00001345,-0.00000699,-0.00003 055,-0.00000922,0.00001063,0.00155520,-0.00134051,-0.00200998,-0.05996 969,-0.23017825,-0.07693439,0.09688806,0.53103376,0.00019634,0.0002985 1,-0.00012595,-0.00011283,-0.00005443,-0.00000717,0.00004378,-0.000030 70,0.00011026,-0.00004279,0.00000054,-0.00000484,-0.00000865,-0.000054 85,0.00008860,0.00013297,0.00002412,0.00000681,-0.00010205,0.00005999, -0.00006892,0.00042870,-0.00009202,0.00026047,-0.00031391,0.00031957,0 .00001079,-0.00080261,0.00005856,-0.00008481,-0.00650275,-0.01967559,- 0.00800528,-0.00091207,-0.00134703,0.00128630,-0.00002273,-0.00010858, 0.00013301,0.00000714,-0.00001163,-0.00003088,-0.00013495,0.00003753,0 .00005649,0.00005523,-0.00001063,-0.00002322,0.00005719,-0.00003793,-0 .00002801,-0.00000602,-0.00001469,0.00004366,-0.00000155,-0.00000689,- 0.00001093,0.00000405,-0.00000030,0.00000682,0.00000125,-0.00000004,0. 00000538,-0.00004189,-0.00002265,0.00009247,0.00079150,0.00015075,-0.0 0016848,-0.00024651,0.00019626,0.00057286,0.00001098,0.00001941,0.0000 0366,0.00000719,-0.00000546,-0.00002071,0.00183108,-0.00270570,-0.0012 4760,0.00971621,-0.05337009,-0.09479090,-0.21673067,0.20282607,0.35129 985,-0.00011942,0.00009260,-0.00009103,-0.00029709,0.00012311,-0.00007 549,0.00007148,-0.00022290,0.00038336,0.00003555,0.00003505,-0.0000724 0,-0.00004730,0.00000190,-0.00004285,-0.00009670,0.00001470,-0.0000644 6,-0.00000636,-0.00006806,0.00004841,0.00040926,0.00016758,-0.00011868 ,-0.00046767,-0.00010972,-0.00020402,-0.00002859,0.00020949,0.00053806 ,0.00139965,-0.00567093,-0.00217452,-0.00169419,-0.00034921,0.00113200 ,0.00058804,-0.00020629,0.00020436,-0.00006159,0.00002898,0.00008835,- 0.00006405,0.00047937,-0.00037787,-0.00020016,-0.00041209,0.00030977,0 .00003993,-0.00019080,0.00028466,-0.00009746,0.00009518,-0.00017718,0. 00002570,-0.00000333,0.00004115,0.00004847,-0.00000584,0.00002302,-0.0 0003146,-0.00000202,0.00000925,0.00011296,-0.00013185,0.00001718,0.000 89844,0.00033371,-0.00089573,-0.00030792,0.00046204,0.00161810,0.00001 106,-0.00001668,0.00003185,-0.00004584,-0.00002230,0.00003721,0.000600 84,-0.00130402,-0.00076132,0.05776946,0.04264252,-0.00566369,-0.202387 66,0.03295510,0.09684821,0.62522559,-0.00022397,-0.00018678,-0.0002263 5,0.00019023,0.00064755,0.00014057,0.00007969,-0.00036652,0.00040973,0 .00024396,0.00004759,-0.00008481,-0.00007595,0.00011448,-0.00021014,-0 .00030437,-0.00002313,-0.00003677,0.00012421,-0.00015712,0.00021165,0. 00043734,0.00018262,-0.00030946,-0.00045406,0.00012033,0.00047001,-0.0 0100996,0.00028802,0.00037453,-0.00281319,-0.00289466,-0.00270039,0.00 050499,0.00097942,0.00106633,0.00047889,-0.00024375,-0.00040222,-0.000 08794,0.00004381,0.00014072,0.00007714,0.00050947,-0.00060760,-0.00018 654,-0.00043571,0.00042794,0.00004598,-0.00023078,0.00041452,-0.000102 50,0.00017687,-0.00027238,0.00003543,-0.00000929,0.00006813,0.00007087 ,-0.00001185,0.00003175,-0.00005295,0.00000672,0.00000075,0.00010621,0 .00000926,-0.00000931,-0.00089125,0.00000063,-0.00110150,0.00026902,0. 00008273,0.00069653,-0.00000417,-0.00002916,0.00000186,-0.00004361,-0. 00002295,0.00007222,0.00030063,-0.00040545,-0.00041319,0.00318086,-0.0 3733443,-0.02422082,0.08535447,-0.18032181,-0.12205567,0.03062987,0.56 646810,-0.00002457,-0.00004012,-0.00012391,0.00029725,0.00054166,0.000 31885,0.00014743,-0.00016328,0.00005941,0.00010785,0.00002198,-0.00000 396,-0.00001050,0.00006314,-0.00011008,-0.00016245,-0.00001119,-0.0000 1313,0.00009618,-0.00008132,0.00011971,0.00000954,0.00003917,-0.000219 75,0.00013179,-0.00003233,0.00049892,-0.00040870,0.00013012,-0.0001758 2,-0.00038746,-0.00153778,0.00388723,0.00037681,0.00086632,0.00106708, 0.00008319,0.00003794,-0.00020390,-0.00005642,0.00003297,0.00004916,0. 00009076,0.00006105,-0.00019428,-0.00004317,-0.00006295,0.00012073,-0. 00001386,-0.00002366,0.00012256,-0.00001150,0.00005732,-0.00009397,0.0 0000910,0.00000241,0.00002619,0.00001394,-0.00000346,0.00000262,-0.000 01488,0.00000366,-0.00000810,0.00002179,0.00002372,-0.00004347,-0.0008 5044,-0.00019616,-0.00018978,0.00014544,-0.00007385,-0.00033412,-0.000 01262,-0.00001611,-0.00001933,-0.00000962,0.00000360,0.00002522,0.0001 5448,0.00025350,0.00005852,-0.02640543,-0.04490466,-0.01226283,0.12891 371,-0.09690370,-0.17679259,-0.23926345,0.25182950,0.40311536,0.000044 22,-0.00007557,0.00007280,0.00036236,0.00007920,0.00018152,0.00004310, 0.00011031,-0.00032113,-0.00005142,-0.00003865,0.00004903,0.00004029,- 0.00000261,0.00002710,0.00004619,-0.00001522,0.00003882,0.00004081,0.0 0004286,-0.00004917,-0.00048121,-0.00010016,0.00003736,0.00054226,0.00 007871,0.00002800,-0.00041531,0.00014607,0.00020138,-0.00257138,0.0003 3136,0.00124587,0.00094383,0.00054159,-0.00011737,-0.00056524,0.000180 51,-0.00007547,0.00005352,-0.00002908,-0.00005550,0.00001596,-0.000353 08,0.00032233,0.00017317,0.00031138,-0.00026979,-0.00002840,0.00014651 ,-0.00027777,0.00009546,-0.00009083,0.00017566,-0.00002348,-0.00000268 ,-0.00004139,-0.00003956,0.00000812,-0.00001486,0.00002608,0.00000541, -0.00000403,-0.00006965,0.00008847,-0.00000542,-0.00079404,-0.00024628 ,0.00087015,0.00024424,-0.00042094,-0.00149432,-0.00000029,0.00001581, -0.00001853,0.00004239,0.00002133,-0.00004471,0.00001546,0.00021650,0. 00006693,-0.04506992,-0.03555517,0.00190772,-0.01824504,0.05356180,0.0 4316027,-0.26456000,-0.08939567,0.04932065,0.59985813,0.00003594,0.000 06234,0.00001368,-0.00001037,0.00026332,-0.00012681,-0.00020012,-0.000 23437,0.00006199,0.00019465,0.00000243,-0.00002505,-0.00004858,0.00012 905,-0.00017757,-0.00023397,-0.00005013,0.00002186,0.00012133,-0.00009 996,0.00014833,0.00007017,0.00013836,-0.00018600,-0.00023589,-0.000062 18,0.00044306,0.00011256,0.00015474,0.00045216,-0.00038233,-0.00195701 ,-0.00108584,0.00005596,0.00080531,0.00221044,0.00046475,0.00009198,0. 00000395,-0.00015829,0.00001806,0.00009067,0.00006190,0.00032998,-0.00 026254,-0.00014723,-0.00026619,0.00020771,-0.00000670,-0.00009929,0.00 016441,-0.00005491,0.00009001,-0.00014250,0.00001884,-0.00000129,0.000 03304,0.00003317,-0.00000375,0.00001321,-0.00002718,0.00000083,-0.0000 0084,0.00017922,0.00005409,-0.00001452,-0.00138948,-0.00025488,-0.0004 3561,0.00044428,-0.00007604,-0.00035077,0.00000258,-0.00002787,0.00002 195,-0.00002334,-0.00001668,0.00004634,0.00000553,0.00029208,0.0000413 9,-0.03352016,-0.02222242,0.00398101,0.01493800,0.03861001,0.01388645, -0.01786833,-0.08837697,0.00180025,0.19150594,0.66028023,-0.00002214,0 .00005079,0.00002838,-0.00018856,0.00006988,-0.00020439,-0.00018694,-0 .00023319,0.00016181,0.00018850,0.00001221,-0.00003928,-0.00005392,0.0 0011900,-0.00017276,-0.00023847,-0.00004142,-0.00000103,0.00010465,-0. 00012417,0.00015232,0.00018193,0.00019013,-0.00019306,-0.00042644,-0.0 0004649,0.00021237,0.00034278,0.00023039,0.00038681,0.00067219,-0.0007 6350,-0.00242186,-0.00062149,-0.00000562,0.00117850,0.00067475,-0.0000 7599,0.00003172,-0.00014100,0.00003646,0.00009789,0.00007570,0.0004272 8,-0.00034806,-0.00023558,-0.00037411,0.00029914,-0.00001794,-0.000145 13,0.00027654,-0.00009272,0.00010658,-0.00020546,0.00002636,0.00000375 ,0.00004721,0.00004318,-0.00000505,0.00001515,-0.00003278,-0.00000384, 0.00000250,0.00014424,0.00001115,-0.00000481,-0.00014119,0.00004702,-0 .00091704,-0.00003935,0.00016746,0.00082191,-0.00000617,-0.00002848,0. 00000925,-0.00004401,-0.00002572,0.00006605,-0.00011601,0.00007379,0.0 0016040,0.00356531,0.00715321,0.00063111,0.02037700,-0.00669034,-0.012 60154,0.09427696,0.03990821,-0.09186033,-0.14005289,0.22006805,0.33733 344,-0.00001504,-0.00003464,-0.00008586,0.00002610,-0.00002784,0.00005 006,0.00008865,-0.00001217,-0.00001353,0.00000325,0.00001371,0.0000083 7,0.00001413,0.00001297,-0.00001166,-0.00003150,0.00000263,-0.00000296 ,0.00003310,-0.00002220,0.00002640,-0.00013649,0.00002107,-0.00009699, 0.00007571,0.00003820,0.00001527,0.00012880,0.00023104,0.00015713,-0.0 0245938,-0.00317250,0.00206075,0.00016287,0.00067884,0.00128620,0.0000 2656,-0.00001495,0.00017770,0.00001134,-0.00000432,-0.00001240,-0.0002 1515,0.00000495,-0.00008558,0.00011905,0.00003360,0.00001502,0.0001026 1,0.00002557,-0.00005856,0.00003961,0.00001976,0.00002284,-0.00000203, -0.00000738,0.00000117,0.00000051,-0.00000794,0.00000648,-0.00000140,0 .00000948,-0.00001300,0.00003093,0.00007948,-0.00001660,-0.00190130,-0 .00058569,0.00013894,0.00112364,0.00014305,-0.00122154,0.00001985,-0.0 0000142,0.00003341,0.00002962,0.00001380,-0.00000348,0.00000483,0.0001 5061,0.00006151,-0.02516277,0.01026405,0.02243887,-0.00064294,0.004514 90,0.00298767,-0.01054618,-0.02599226,-0.00918195,-0.18035522,-0.14306 381,-0.01760798,0.65255158,-0.00004843,0.00004755,-0.00005346,-0.00013 359,-0.00018445,-0.00008478,0.00003807,0.00006725,0.00003610,-0.000051 30,0.00000545,-0.00001284,0.00001130,-0.00004068,0.00005585,0.00006539 ,0.00002147,-0.00002097,-0.00004578,0.00000431,-0.00004099,0.00001385, -0.00003720,0.00004128,-0.00000406,-0.00004404,-0.00016544,-0.00011240 ,0.00033313,0.00006266,-0.00359166,0.00252484,-0.00009813,0.00033616,- 0.00085957,-0.00264160,-0.00018418,-0.00014219,-0.00015560,0.00010478, 0.00000253,-0.00006855,0.00007867,-0.00012892,0.00007920,0.00000865,0. 00007757,-0.00004981,-0.00003472,0.00001369,0.00000256,-0.00000366,-0. 00003747,0.00002375,-0.00000318,0.00000391,-0.00000805,-0.00000758,0.0 0000540,-0.00000570,0.00000842,-0.00000317,0.00000597,-0.00006474,-0.0 0007978,-0.00001007,0.00184694,0.00030525,-0.00012440,-0.00061766,0.00 058013,0.00102422,-0.00001054,0.00002067,-0.00003609,-0.00001308,-0.00 000085,-0.00001305,-0.00000587,-0.00006551,-0.00000929,0.04841714,0.03 773578,-0.00399066,-0.00069005,-0.04082249,-0.02350242,-0.06479996,-0. 00566517,0.02769397,-0.09154180,-0.27786250,-0.08830852,0.15124663,0.5 5691239,-0.00000104,0.00001037,0.00000210,-0.00014462,-0.00035923,0.00 013746,0.00013596,0.00015493,0.00010405,-0.00012615,0.00000911,0.00001 795,0.00001387,-0.00010490,0.00012392,0.00017733,0.00004429,-0.0000293 2,-0.00013812,0.00008294,-0.00011517,0.00032150,-0.00007398,0.00020167 ,-0.00014402,0.00003133,-0.00024942,0.00071314,-0.00038887,-0.00144649 ,0.00345697,-0.00060924,0.00487169,-0.00120932,-0.00020658,-0.00020186 ,0.00019627,-0.00002316,0.00022350,-0.00000519,-0.00000930,0.00001409, -0.00006088,0.00005142,-0.00000980,-0.00002652,-0.00004689,0.00001211, 0.00000286,-0.00000814,0.00001020,-0.00001650,-0.00000058,-0.00000098, 0.00000084,-0.00000062,-0.00000055,0.00000188,-0.00000104,0.00000056,0 .00000175,-0.00000201,0.00000408,0.00000479,-0.00004741,-0.00003343,0. 00049302,0.00005885,-0.00014201,-0.00019372,0.00017311,0.00026664,0.00 000064,0.00000087,0.00001345,-0.00000924,-0.00000292,-0.00000366,-0.00 025067,-0.00032460,-0.00001331,0.04391341,0.01522858,-0.00979734,0.000 12826,-0.02688593,-0.01620168,-0.03266893,0.00838182,0.02453190,0.0131 5826,-0.06068141,-0.09675131,-0.19316802,0.19171010,0.33554386,0.00003 302,0.00004201,0.00001581,-0.00030357,-0.00001574,-0.00019688,-0.00000 293,0.00007103,0.00009046,-0.00008166,0.00000977,-0.00004608,0.0000077 6,-0.00006317,0.00008436,0.00010081,0.00002439,-0.00002045,-0.00006693 ,0.00001733,-0.00006919,0.00001782,-0.00007471,0.00005985,0.00016251,- 0.00020532,-0.00032983,-0.00018149,-0.00015231,0.00079127,-0.01446039, 0.00220368,0.01092853,-0.00144843,-0.00133728,-0.00345093,-0.00000743, -0.00010337,0.00015350,0.00006443,-0.00002010,-0.00000377,-0.00007905, 0.00001900,-0.00004032,0.00000325,-0.00001342,0.00002807,0.00001355,-0 .00008239,0.00007285,-0.00002736,0.00000623,0.00000315,0.00000294,-0.0 0000156,-0.00000170,0.00000713,-0.00000294,0.00000502,-0.00000197,-0.0 0000451,0.00000217,-0.00023411,0.00012766,0.00010724,0.00221950,0.0009 3047,0.00016669,-0.00092222,-0.00106184,0.00142650,-0.00002370,0.00003 216,-0.00003756,0.00001253,-0.00000570,-0.00000103,0.00079317,-0.00212 142,-0.00135131,-0.28160215,-0.03828523,0.09463182,-0.01788229,-0.0631 8723,-0.02458662,-0.05072821,0.00698367,0.02935799,0.05996698,0.035488 98,-0.01108429,-0.16399473,0.01760931,0.07092743,0.58591945,-0.0000014 0,-0.00032301,0.00012272,0.00044636,0.00007965,0.00040350,0.00028006,0 .00028886,0.00001427,-0.00016252,0.00001214,0.00004180,0.00003254,-0.0 0014610,0.00017295,0.00026354,0.00004355,-0.00001277,-0.00016629,0.000 14385,-0.00014182,0.00022929,-0.00013891,0.00023542,0.00013812,0.00008 022,-0.00029874,0.00095817,-0.00215813,-0.00193519,0.01883898,0.004314 19,-0.00680941,0.00023971,-0.00050065,-0.00137703,-0.00040738,0.000268 40,-0.00057032,0.00002521,0.00001725,0.00003530,0.00031736,-0.00029558 ,0.00023912,-0.00005327,0.00018665,-0.00014961,-0.00016374,0.00002466, -0.00001383,-0.00003486,-0.00004086,0.00002874,-0.00000280,0.00000789, -0.00001622,-0.00001376,0.00001116,-0.00001472,0.00001201,-0.00001370, 0.00001132,-0.00020324,-0.00000153,0.00004890,0.00233903,0.00109204,0. 00035610,-0.00193701,-0.00134824,0.00058735,-0.00003094,0.00000765,-0. 00005779,-0.00000377,-0.00001711,-0.00001096,0.00214742,0.00136176,-0. 00069649,-0.08558602,-0.12066889,0.00782903,-0.02755697,-0.00359304,0. 00819634,0.00906371,0.00114375,-0.00256757,-0.00298286,-0.04230580,-0. 02461075,0.06759588,-0.17136874,-0.11025767,0.13774173,0.58531618,-0.0 0004855,-0.00019347,0.00006092,0.00010849,-0.00002100,0.00039272,0.000 03413,-0.00003094,0.00001100,-0.00003860,-0.00002886,0.00004683,-0.000 01152,-0.00002571,0.00003146,0.00006366,-0.00000772,0.00001865,-0.0000 2876,0.00008554,-0.00004546,0.00038015,-0.00009583,0.00023085,-0.00008 018,0.00016946,0.00021273,0.00002322,-0.00055611,-0.00149366,0.0196699 7,0.00188775,-0.00646490,0.00109983,-0.00091446,-0.00053069,-0.0004066 4,0.00027961,-0.00047988,-0.00000269,-0.00001082,0.00001001,0.00003351 ,-0.00022067,0.00009570,0.00012172,0.00018951,-0.00010814,0.00000733,0 .00006932,-0.00012531,0.00005244,-0.00000384,0.00005541,-0.00000797,-0 .00000360,-0.00001290,-0.00001049,-0.00000158,-0.00000356,0.00000467,0 .00000640,-0.00001122,-0.00006110,0.00025961,0.00003829,0.00028942,0.0 0025893,-0.00044371,0.00024721,-0.00124532,-0.00268964,-0.00001335,0.0 0001435,-0.00003112,0.00002687,-0.00000695,-0.00000252,0.00099465,0.00 143814,-0.00042526,0.06453380,-0.01876630,-0.10563971,-0.00513320,0.02 725928,0.02478122,0.03142673,-0.00304325,-0.01826559,-0.03208658,-0.04 320181,-0.00928632,0.10134621,-0.08652705,-0.15920299,-0.15364042,0.22 520367,0.35179568,-0.00000452,-0.00004153,-0.00001936,0.00010681,0.000 05757,0.00006366,0.00005030,-0.00001846,-0.00006430,-0.00000063,-0.000 00874,0.00000065,0.00000779,0.00000579,0.00000659,0.00000186,-0.000005 31,0.00000735,0.00002139,0.00000683,0.00000653,-0.00011415,-0.00000817 ,-0.00002275,0.00010677,0.00004934,0.00003194,-0.00007513,0.00017270,0 .00026725,-0.00014654,-0.00142938,-0.00234160,0.00047833,0.00039680,-0 .00047377,-0.00018774,0.00003187,-0.00007023,0.00004350,-0.00000055,-0 .00002014,0.00001248,-0.00010946,0.00005471,0.00005287,0.00009526,-0.0 0005667,-0.00000707,0.00005342,-0.00007357,0.00002964,-0.00002305,0.00 003219,-0.00000438,0.00000155,-0.00000765,-0.00000981,0.00000383,-0.00 000526,0.00000641,0.00000338,-0.00000456,0.00004088,-0.00001827,-0.000 03029,-0.00028610,-0.00034327,0.00029257,0.00012686,0.00034389,-0.0008 2776,0.00000783,0.00001177,-0.00000861,0.00000741,0.00000891,-0.000014 95,-0.00038375,0.00115983,0.00064259,-0.00901633,-0.02426124,-0.010022 87,-0.00370149,-0.00141706,0.00399184,-0.00083205,0.00105857,0.0004910 7,-0.00082521,0.00065343,0.00395165,0.00998231,0.01581087,0.00595204,- 0.10770070,-0.10800436,-0.03283155,0.11153624,-0.00000335,-0.00002839, -0.00006789,0.00009369,-0.00005101,0.00007240,0.00002247,0.00002751,-0 .00000850,0.00001007,0.00000079,0.00001405,0.00000587,0.00000654,-0.00 000777,-0.00000703,-0.00000047,0.00000253,0.00000586,-0.00000319,0.000 00522,-0.00000642,-0.00000575,0.00000325,-0.00001481,0.00000681,0.0000 4967,0.00017620,0.00014848,-0.00038306,0.00245122,-0.00038193,0.000759 47,0.00034079,0.00011135,0.00109909,0.00000382,-0.00000201,0.00016255, 0.00000956,-0.00001205,-0.00000789,-0.00019194,0.00000275,-0.00005907, 0.00010749,0.00003851,0.00000600,0.00009054,0.00005096,-0.00009273,0.0 0005630,0.00001181,0.00002285,-0.00000453,-0.00000337,0.00000046,-0.00 000414,-0.00000764,0.00000239,0.00000063,0.00001088,-0.00001600,0.0000 7401,0.00015323,-0.00001159,-0.00187801,-0.00060157,-0.00002982,0.0014 0336,0.00007323,-0.00154340,0.00001414,-0.00000636,0.00002369,0.000027 14,0.00001393,0.00000195,-0.00019916,0.00035750,0.00024437,-0.00306656 ,-0.00456493,-0.00306340,-0.00232483,0.00233005,-0.00121690,0.00042093 ,-0.00001882,0.00050428,0.00163124,0.00169372,-0.00396477,-0.00814428, -0.01204195,-0.00475945,-0.10741420,-0.25303631,-0.08952411,0.11594193 ,0.26672753,-0.00001082,0.00004767,0.00005151,0.00002818,0.00011831,-0 .00009029,-0.00003669,-0.00001872,-0.00002463,0.00004053,0.00000201,-0 .00001600,-0.00000100,0.00003575,-0.00004597,-0.00006964,-0.00001222,0 .00000567,0.00005186,-0.00003773,0.00005156,-0.00018876,0.00005440,-0. 00012190,0.00006618,-0.00000767,0.00001883,-0.00033019,-0.00012316,0.0 0050954,-0.00115989,0.00229555,-0.00188430,-0.00012079,-0.00024317,-0. 00108785,0.00008642,0.00004355,-0.00031847,-0.00002525,0.00001785,0.00 001912,0.00024614,0.00002144,0.00002615,-0.00013850,-0.00006110,0.0000 1672,-0.00010134,-0.00005012,0.00012386,-0.00007514,-0.00000411,-0.000 04844,0.00000764,0.00000565,0.00000417,0.00000813,0.00000594,-0.000000 86,-0.00000099,-0.00001326,0.00001821,-0.00010172,-0.00008339,0.000042 76,0.00229212,0.00064823,-0.00011457,-0.00119863,-0.00041168,-0.000250 38,-0.00002245,0.00000213,-0.00002623,-0.00003007,-0.00002379,0.000021 07,0.00023521,-0.00009548,0.00031624,0.00460822,0.00971347,0.00590567, 0.00385535,-0.00142374,0.00247779,0.00028933,0.00043198,-0.00113709,0. 00386558,-0.00346493,0.00170141,-0.00907009,-0.01526425,-0.00381784,-0 .03441162,-0.09379455,-0.07446801,0.03299214,0.10071757,0.07292685,-0. 00000133,0.00000815,-0.00001017,0.00000676,0.00002755,-0.00004286,-0.0 0002251,-0.00001630,0.00001370,0.00002636,0.00000480,-0.00000725,-0.00 000448,0.00001662,-0.00002204,-0.00003283,-0.00000329,-0.00000217,0.00 001344,-0.00002309,0.00002729,-0.00001729,0.00002966,-0.00003947,-0.00 004356,-0.00000198,0.00001643,0.00000367,-0.00000352,0.00012228,-0.000 20283,-0.00055336,-0.00020595,0.00000719,0.00007684,0.00034503,0.00009 176,-0.00000063,0.00001823,-0.00001764,0.00000392,0.00001241,-0.000016 33,0.00004530,-0.00004443,-0.00001282,-0.00003212,0.00003349,0.0000124 5,-0.00001215,0.00002838,-0.00000665,0.00001102,-0.00002012,0.00000245 ,0.00000076,0.00000583,0.00000331,-0.00000191,0.00000200,-0.00000287,- 0.00000051,-0.00000103,0.00001631,-0.00000286,-0.00000194,-0.00023848, -0.00005744,-0.00010304,0.00014401,0.00005539,0.00002114,0.00000099,-0 .00000494,0.00000710,-0.00000249,-0.00000053,0.00000803,-0.00002064,-0 .00000180,0.00001437,0.00183216,0.00132611,0.00314825,0.00024108,-0.00 001010,-0.00049588,0.00202510,-0.00241772,0.00132648,-0.00880040,-0.00 143899,0.00552165,-0.29249690,-0.07290326,0.09299496,-0.00970263,-0.00 445382,0.00276834,0.00016299,0.00099418,-0.00133994,0.30792315,-0.0000 0203,-0.00001926,0.00000698,0.00001214,0.00000728,0.00003429,0.0000102 8,0.00000632,0.00000079,-0.00001044,-0.00000155,0.00000385,0.00000143, -0.00000810,0.00001056,0.00001765,0.00000139,0.00000187,-0.00000908,0. 00001360,-0.00001406,0.00003290,-0.00001922,0.00002853,0.00001796,0.00 000360,-0.00000540,-0.00004628,-0.00003135,-0.00011533,0.00065471,0.00 050528,-0.00010647,-0.00003518,-0.00010668,-0.00027769,-0.00005219,-0. 00000428,-0.00002543,0.00001110,-0.00000156,-0.00000293,-0.00000389,-0 .00001834,0.00000616,0.00001090,0.00001410,-0.00000669,0.00000461,-0.0 0000622,0.00000429,-0.00000403,0.00000260,0.00000254,0.00000012,-0.000 00089,-0.00000089,0.00000106,-0.00000081,0.00000009,0.00000020,-0.0000 0039,0.00000024,-0.00002234,-0.00000140,0.00000534,0.00021773,0.000069 44,0.00003332,-0.00013738,-0.00007511,0.00006503,-0.00000036,0.0000034 0,-0.00000191,0.00000200,-0.00000105,-0.00000422,-0.00000260,0.0000008 7,-0.00000345,0.00053376,-0.00061965,-0.00451714,0.00016931,-0.0010451 7,-0.00031129,-0.00144991,-0.00173083,-0.00483413,-0.02666123,-0.00188 355,0.01081566,-0.07160662,-0.07246657,0.01337084,0.01858772,0.0092699 4,-0.00464096,0.00033691,-0.00019834,0.00181021,0.07867202,0.06839960, 0.00000068,-0.00001252,0.00001499,0.00001132,-0.00003768,0.00003199,0. 00003223,0.00003540,0.00000831,-0.00003113,-0.00000103,0.00000216,0.00 000229,-0.00002691,0.00003139,0.00004523,0.00000816,-0.00000675,-0.000 03164,0.00001889,-0.00002626,0.00006068,-0.00001677,0.00004353,-0.0000 2323,0.00001695,-0.00005310,0.00010761,-0.00019482,-0.00022532,0.00081 512,0.00018784,0.00027039,-0.00004651,-0.00003545,-0.00004437,-0.00001 497,0.00002084,-0.00003384,0.,0.00000114,0.00000182,0.00007689,-0.0000 3190,0.00005775,-0.00003488,0.00001101,-0.00002773,-0.00005548,0.00002 010,-0.00003192,0.00000416,-0.00001759,0.00000911,-0.00000097,0.000002 59,-0.00000525,-0.00000486,0.00000601,-0.00000378,0.00000243,-0.000000 85,0.00000180,0.00002089,0.00000264,0.00000046,0.00029826,0.00010674,0 .00005511,-0.00021379,-0.00001606,0.00002037,-0.00000406,0.00000533,-0 .00001559,-0.00000365,-0.00000228,-0.00000472,0.00000778,0.00002532,-0 .00000105,0.00269722,-0.00483269,0.00167167,-0.00051770,-0.00039734,-0 .00060409,0.00160269,-0.00399340,0.00396531,-0.00908318,-0.00263795,0. 00686435,0.09339515,0.01364131,-0.07346937,0.01665615,0.00742547,-0.00 327936,-0.00162825,0.00181940,-0.00149339,-0.10226757,-0.01417118,0.06 869286,-0.00002868,-0.00008920,-0.00006795,-0.00001299,0.00011568,-0.0 0001792,0.00000055,-0.00007384,0.00011207,0.00005983,0.00002803,-0.000 01527,-0.00001031,0.00003812,-0.00004068,-0.00006894,-0.00000142,-0.00 000047,0.00002195,-0.00003892,0.00007159,0.00009763,0.00005016,-0.0000 8310,-0.00014429,0.00004792,0.00004436,0.00002081,-0.00010961,0.000133 29,0.00067074,-0.00033760,-0.00060620,0.00010844,0.00020395,0.00052999 ,0.00015177,-0.00006841,-0.00001981,-0.00001083,0.00002086,0.00003997, -0.00016732,0.00010631,-0.00021642,0.00003629,-0.00005276,0.00014373,0 .00012315,-0.00006328,0.00015886,-0.00003415,0.00006318,-0.00009283,0. 00001088,0.00000312,0.00002950,0.00001756,-0.00001451,0.00000894,-0.00 001317,-0.00000225,-0.00001016,-0.00000593,-0.00004557,0.00000009,-0.0 0056319,-0.00011823,-0.00033140,0.00034574,0.00016879,0.00019649,0.000 00837,-0.00001441,0.00002256,-0.00000513,0.00000629,0.00002413,-0.0000 5585,0.00012582,0.00008141,0.00305014,0.00328626,-0.00039252,-0.003335 68,-0.00728709,-0.00113337,-0.03394238,0.01172825,0.03297488,-0.113933 47,0.02035319,0.06409811,0.01914342,-0.01097650,-0.01555351,-0.0062165 5,-0.00287621,0.00383867,0.00085076,-0.00081025,-0.00054485,0.00015662 ,0.00224706,-0.00065694,0.28484665,0.00002025,-0.00013053,0.00002836,0 .00021339,-0.00031658,0.00029808,0.00028066,0.00035334,-0.00029125,-0. 00028253,-0.00002314,0.00008170,0.00008509,-0.00016500,0.00025304,0.00 034589,0.00005660,0.00000335,-0.00014622,0.00017281,-0.00022177,-0.000 27068,-0.00027480,0.00029253,0.00059052,0.00016245,-0.00042004,-0.0003 2172,-0.00018782,-0.00067118,-0.00118512,0.00218515,0.00267678,0.00066 611,-0.00050367,-0.00231904,-0.00099140,0.00003581,-0.00006006,0.00022 477,-0.00003374,-0.00016478,-0.00005315,-0.00072482,0.00057290,0.00031 615,0.00060001,-0.00045720,-0.00002616,0.00028124,-0.00042194,0.000154 20,-0.00018082,0.00029012,-0.00004198,0.00000810,-0.00006595,-0.000078 79,0.00001053,-0.00003526,0.00005459,0.00000209,-0.00001066,-0.0002505 8,0.00001136,0.00000904,0.00093469,0.00000974,0.00119285,-0.00029180,- 0.00014923,-0.00099984,-0.00000758,0.00004185,-0.00006150,0.00005820,0 .00004388,-0.00008546,0.00009068,0.00000853,-0.00004354,0.00149594,-0. 00580784,-0.00185493,-0.00181691,0.00672854,0.00247056,0.01349193,-0.0 2923969,-0.03694783,0.05447477,-0.15255826,-0.10035542,0.01680939,-0.0 2632346,-0.02651579,-0.00540213,0.00225018,0.00010441,0.00094167,-0.00 085878,-0.00110597,0.00111554,0.00142296,0.00289348,0.03439289,0.36876 728,0.00001239,-0.00007165,0.00004780,0.00007693,-0.00033568,0.0001634 0,0.00018209,0.00028685,-0.00021153,-0.00024519,-0.00002312,0.00005394 ,0.00006071,-0.00015298,0.00022354,0.00031646,0.00004995,0.00000423,-0 .00014579,0.00016887,-0.00021117,-0.00012965,-0.00023756,0.00028060,0. 00041948,0.00009632,-0.00026665,-0.00014731,-0.00023151,-0.00063992,-0 .00128465,0.00157220,0.00222157,0.00055497,-0.00032120,-0.00169655,-0. 00076077,0.00010326,-0.00006827,0.00015390,-0.00004130,-0.00012251,0.0 0002303,-0.00051195,0.00045499,0.00021600,0.00041256,-0.00036679,-0.00 004886,0.00018184,-0.00033619,0.00010024,-0.00013014,0.00023532,-0.000 03066,-0.00000371,-0.00005843,-0.00005017,0.00001197,-0.00002226,0.000 03788,0.00000376,0.00000171,-0.00016925,0.00002314,0.00000979,0.000868 61,0.00011743,0.00098437,-0.00037208,-0.00021932,-0.00066819,-0.000004 39,0.00003659,-0.00004020,0.00004245,0.00002096,-0.00007337,0.00017405 ,-0.00006275,-0.00014621,-0.00195953,-0.00583413,-0.00244265,0.0022774 0,0.00636800,0.00657782,0.03466284,-0.03420664,-0.02905668,0.08223027, -0.08327314,-0.13050624,-0.00000344,-0.01151530,-0.00407717,0.00443620 ,0.00014079,0.00302277,0.00020995,-0.00031218,0.00022488,-0.00130739,0 .00197086,-0.00166035,-0.12840295,0.13724296,0.21858506,0.00003623,0.0 0017647,0.00009381,-0.00007817,-0.00006370,-0.00011671,-0.00010248,-0. 00001552,-0.00004965,0.00000346,-0.00004244,-0.00001412,-0.00002117,-0 .00000234,-0.00003083,-0.00002981,-0.00002050,-0.00001090,0.00002358,- 0.00001425,-0.00003329,-0.00007650,0.00005009,0.00001244,-0.00001142,- 0.00011905,-0.00001346,0.00005913,0.00017305,0.00020689,-0.00027983,-0 .00093547,-0.00065400,-0.00040410,-0.00000151,0.00020997,0.00012611,0. 00008924,0.00012585,-0.00005687,-0.00002477,0.00000151,0.00023905,0.00 007872,0.00015545,-0.00015399,-0.00010535,-0.00007938,-0.00016558,0.00 003170,-0.00012300,0.00001633,-0.00005613,0.00005910,-0.00000605,-0.00 000239,-0.00002412,-0.00001092,0.00001691,-0.00000470,0.00000881,0.000 00082,0.00001680,0.00011168,0.00001817,-0.00001771,0.00020641,0.000015 33,0.00015427,-0.00015311,-0.00001431,-0.00009809,-0.00000456,0.000003 51,0.00000158,-0.00000989,-0.00001567,-0.00000943,0.00007514,-0.000162 72,-0.00013740,0.00004690,0.00288332,0.00139060,-0.00199279,-0.0106569 6,-0.00376566,0.00734722,0.04762725,0.02867314,0.01058624,-0.03912522, -0.03607568,-0.00365768,0.00889945,0.00711425,0.00166103,-0.00360590,- 0.00094363,-0.00041000,0.00042759,0.00028772,-0.00075907,-0.00082439,- 0.00058721,-0.10999099,-0.04017179,0.01346052,0.39676246,-0.00004400,0 .00001977,-0.00007708,-0.00011780,0.00024192,-0.00010422,-0.00011926,- 0.00024332,0.00023852,0.00018580,0.00003621,-0.00005092,-0.00004762,0. 00010148,-0.00014810,-0.00020191,-0.00002571,0.00000217,0.00007755,-0. 00009468,0.00014971,0.00028757,0.00014623,-0.00018014,-0.00041532,-0.0 0005351,0.00033690,0.00013218,0.00015864,0.00025207,0.00067189,-0.0012 5973,-0.00150659,-0.00035523,0.00024719,0.00135669,0.00059993,-0.00007 806,-0.00003379,-0.00012336,0.00003359,0.00011074,-0.00002436,0.000501 54,-0.00048151,-0.00017592,-0.00041446,0.00036645,0.00006323,-0.000233 84,0.00034681,-0.00011918,0.00016076,-0.00023264,0.00003432,-0.0000113 4,0.00005425,0.00006968,-0.00000960,0.00003041,-0.00004851,0.00000334, 0.00000416,0.00014553,0.00001300,0.00000844,-0.00048485,0.00007065,-0. 00092108,0.00011326,0.00008607,0.00078921,0.00000632,-0.00002429,0.000 03049,-0.00003941,-0.00003095,0.00005961,-0.00006073,-0.00004245,0.000 05289,0.00151008,0.00292668,-0.00087690,-0.00412488,-0.00616011,-0.002 26697,0.02551502,-0.02341039,-0.02140282,-0.01345459,-0.05887537,-0.02 538622,0.00193772,0.00141125,-0.00134809,-0.00205589,-0.00005474,0.000 00530,0.00015789,0.00008289,0.00014948,-0.00002209,-0.00005517,0.00011 557,-0.02690856,-0.14239172,-0.00946643,-0.05752261,0.59541425,-0.0000 2575,-0.00010927,-0.00003842,0.00001992,0.00014557,0.00001170,0.000017 43,-0.00010388,0.00012348,0.00008835,0.00002289,-0.00001275,-0.0000182 4,0.00004962,-0.00007563,-0.00011295,-0.00001382,-0.00001050,0.0000463 3,-0.00006902,0.00008614,0.00012955,0.00007858,-0.00012020,-0.00017121 ,0.00003812,0.00004331,-0.00006928,-0.00006642,0.00012506,0.00029192,- 0.00025931,-0.00031992,-0.00005731,0.00018201,0.00021080,0.00020673,-0 .00007991,-0.00009954,-0.00002402,0.00003505,0.00004364,0.00002396,0.0 0006125,-0.00015591,-0.00007284,-0.00005219,0.00014135,-0.00000277,-0. 00000519,0.00015196,-0.00001526,0.00002634,-0.00011154,0.00000906,0.00 002039,0.00003166,-0.00000033,-0.00000472,-0.00000548,-0.00000703,-0.0 0000617,-0.00001397,0.00001695,-0.00006023,-0.00001480,-0.00004223,-0. 00001410,-0.00034478,-0.00002139,0.00011524,0.00034640,-0.00000997,-0. 00001652,-0.00001712,-0.00002048,0.00000860,0.00003070,-0.00001823,0.0 0005543,0.00000500,0.00148357,-0.00135859,0.00001728,-0.00151903,0.000 99010,0.00257390,0.01168382,-0.03990591,-0.03308200,-0.01626652,-0.016 31246,0.00007879,0.00475022,-0.00436770,-0.00320671,-0.00103181,0.0003 6073,0.00158267,0.00025792,-0.00018946,-0.00032263,0.00007357,0.000594 97,0.00000889,0.01585089,0.00080507,-0.08503493,0.09191660,0.03656720, 0.63198859,0.00001517,-0.00011638,-0.00005286,0.00007603,0.00002156,0. 00006524,0.00004322,0.00005483,-0.00004647,-0.00001014,0.00002531,0.00 002298,0.00002805,0.00000603,0.00003231,0.00003860,0.00000939,0.000025 05,-0.00001043,0.00002220,0.00001769,-0.00007847,-0.00005430,0.0000078 8,0.00010445,0.00009701,-0.00001296,0.00002259,-0.00016442,-0.00007675 ,0.00053862,0.00135923,0.00083573,0.00046546,0.00010902,-0.00022338,-0 .00019943,-0.00001576,-0.00001782,0.00005853,0.00000869,-0.00001966,-0 .00021017,-0.00013699,-0.00003090,0.00016387,0.00015877,-0.00000473,0. 00013063,0.00002176,0.00001923,0.00001722,0.00001261,0.00000033,-0.000 00219,0.00000411,0.00000841,-0.00000490,-0.00001106,-0.00000192,0.0000 0147,0.00000051,-0.00001577,-0.00007370,-0.00001556,0.00000360,-0.0005 2528,-0.00020789,0.00015000,0.00034210,0.00000578,-0.00040893,0.000007 67,-0.00000136,0.00000465,0.00001703,0.00002084,-0.00000366,-0.0002102 8,0.00044257,0.00025019,-0.00682206,-0.00412597,0.00458458,0.01918502, 0.02422399,0.00634959,-0.11120885,-0.05113019,0.00242230,-0.03059444,- 0.03303944,0.00236180,-0.00325965,0.00318322,0.00612171,0.00371736,-0. 00061643,-0.00287745,0.00025006,-0.00002321,-0.00018971,-0.00016269,-0 .00099000,-0.00048406,-0.04294894,-0.02498601,0.00519166,-0.13884413,0 .01293912,0.02464324,0.32605175,0.00009814,-0.00003914,0.00013672,0.00 003915,-0.00038941,0.00010077,0.00009958,0.00032053,-0.00037672,-0.000 25142,-0.00005358,0.00007160,0.00007128,-0.00012911,0.00022083,0.00030 819,0.00002983,0.00002647,-0.00011571,0.00015887,-0.00021682,-0.000380 63,-0.00021370,0.00029824,0.00052944,0.00015087,-0.00041775,-0.0000955 8,0.00005151,-0.00010739,-0.00220008,0.00019104,0.00137949,0.00040801, -0.00007976,-0.00120659,-0.00082457,0.00014413,0.00019869,0.00015958,- 0.00005055,-0.00013320,-0.00011158,-0.00065591,0.00060461,0.00029801,0 .00057422,-0.00046504,-0.00000874,0.00029613,-0.00044816,0.00015367,-0 .00018973,0.00029549,-0.00004271,0.00001194,-0.00006721,-0.00008397,0. 00000919,-0.00003765,0.00005858,-0.00000068,-0.00001244,-0.00015463,-0 .00003410,-0.00000717,0.00005867,-0.00031700,0.00130751,0.00019879,-0. 00003140,-0.00146565,0.00000564,0.00003222,-0.00002265,0.00006116,0.00 004972,-0.00008528,0.00022797,-0.00022514,-0.00022006,-0.00172450,0.00 271254,-0.00072651,-0.00393973,-0.02204056,-0.01328052,-0.08517105,-0. 20891582,-0.06591691,-0.03532149,-0.05575602,-0.02747156,-0.00286912,0 .00947719,0.00471356,0.00274649,-0.00643077,-0.00294776,-0.00031477,0. 00023232,-0.00012077,-0.00056119,-0.00141802,-0.00041291,-0.00394626,0 .02285894,0.01198962,0.02945454,-0.11099818,-0.02541385,0.05592780,0.3 7674610,0.00006218,0.00009308,0.00005604,0.00002790,-0.00016944,0.0000 4529,0.00002110,0.00018557,-0.00022475,-0.00014421,-0.00003089,0.00003 367,0.00004151,-0.00007842,0.00013478,0.00019850,0.00002128,0.00002429 ,-0.00007838,0.00011039,-0.00013112,-0.00021099,-0.00015517,0.00020293 ,0.00031055,0.00004940,-0.00013180,-0.00026983,0.00012471,-0.00010725, -0.00126312,-0.00089754,0.00094605,0.00004301,-0.00001625,-0.00066086, -0.00047633,0.00010291,0.00017598,0.00007716,-0.00004812,-0.00008012,- 0.00003324,-0.00026808,0.00034026,0.00014684,0.00023191,-0.00026983,-0 .00001874,0.00011475,-0.00027531,0.00007462,-0.00009805,0.00018870,-0. 00002308,-0.00000819,-0.00004794,-0.00003289,0.00000960,-0.00001144,0. 00002671,0.00000507,0.00000634,-0.00004585,0.00000283,-0.00000064,0.00 020536,-0.00010142,0.00076613,0.00002316,-0.00005926,-0.00074963,0.000 00983,0.00002422,0.00000076,0.00003203,0.00001327,-0.00005646,0.000287 88,-0.00027286,-0.00037834,0.00382330,0.00038685,0.00324086,-0.0095769 8,-0.02667195,-0.00858382,-0.01595647,-0.08371510,-0.07205557,0.000489 05,-0.02695551,-0.00615906,0.00243517,0.00242572,0.00345130,-0.0002527 6,-0.00379219,-0.00216243,-0.00028377,0.00015769,0.00015258,-0.0003204 7,-0.00003549,-0.00022777,0.02481641,0.02503879,0.00374961,0.02941801, -0.02287758,-0.09037609,-0.06790490,0.15030538,0.16888306,-0.00000922, -0.00000968,-0.00001764,0.00000413,0.00002251,0.00000927,0.00000635,-0 .00001152,0.00002253,0.00000976,0.00000777,-0.00000256,-0.00000057,0.0 0000362,-0.00000354,-0.00000535,0.00000203,0.00000059,-0.00000020,-0.0 0000214,0.00001117,0.00003060,-0.00000111,-0.00000912,-0.00002219,0.00 000535,0.00003309,-0.00000523,-0.00001696,-0.00004180,0.00014079,0.000 04530,0.00009871,0.00000690,0.00000213,0.00001960,0.00002055,-0.000014 90,-0.00001768,-0.00000139,0.00000304,0.00000543,-0.00001237,0.0000365 7,-0.00004664,-0.00000223,-0.00003025,0.00003063,0.00001312,-0.0000247 8,0.00002989,-0.00000969,0.00001655,-0.00001739,0.00000289,-0.00000288 ,0.00000425,0.00000770,-0.00000105,0.00000379,-0.00000510,0.00000139,0 .00000072,0.00000289,0.00000629,0.00000248,-0.00000484,0.00002237,-0.0 0007314,-0.00000541,-0.00000309,0.00007494,0.00000084,-0.00000073,0.00 000152,-0.00000221,-0.00000293,0.00000373,-0.00001122,0.00001963,0.000 00768,0.00043942,-0.00048135,0.00007499,0.00009262,0.00151410,0.000323 81,-0.00486375,-0.00435177,-0.00558753,-0.00151684,0.00278666,0.007035 51,0.00038203,-0.00176960,-0.00107373,-0.00065944,0.00092097,0.0002484 0,0.00002932,-0.00001532,-0.00010281,0.00012706,0.00002417,0.00013603, 0.00707033,-0.03151868,0.00708584,-0.08742305,0.07629568,-0.05830670,- 0.01946879,0.02954672,0.00415147,0.10344339,0.00000931,-0.00000817,0.0 0002021,0.00002477,-0.00005237,0.00002472,0.00002830,0.00004874,-0.000 04789,-0.00003784,-0.00000858,0.00001004,0.00000947,-0.00002134,0.0000 2950,0.00004084,0.00000487,-0.00000116,-0.00001564,0.00001910,-0.00003 151,-0.00005351,-0.00002722,0.00003565,0.00007980,0.00001466,-0.000073 89,-0.00002437,-0.00002205,-0.00004956,-0.00023293,0.00018597,0.000335 17,0.00005299,-0.00003803,-0.00028676,-0.00011620,0.00001753,0.0000013 1,0.00002313,-0.00000570,-0.00002111,0.00003290,-0.00010945,0.00010828 ,0.00002081,0.00008523,-0.00007622,-0.00003184,0.00005942,-0.00007449, 0.00002928,-0.00003912,0.00004536,-0.00000770,0.00000505,-0.00001090,- 0.00001723,0.00000368,-0.00000889,0.00001080,-0.00000071,-0.00000169,- 0.00002238,-0.00000653,-0.00000528,0.00012949,-0.00001895,0.00019511,- 0.00004866,-0.00000963,-0.00017760,-0.00000382,0.00000414,-0.00001202, 0.00000580,0.00000768,-0.00001168,0.00002451,-0.00001154,-0.00001917,- 0.00041127,-0.00089066,-0.00019758,-0.00011849,0.00042065,0.00053045,0 .00106697,0.00031837,-0.00072344,-0.00219773,0.00118869,0.00433652,0.0 0052521,-0.00038303,-0.00007095,0.00034525,-0.00016505,-0.00055842,-0. 00000269,-0.00001221,-0.00012228,0.00002945,0.00000054,0.00009541,-0.0 0608902,-0.03070256,0.01083246,0.07399823,-0.18964645,0.09292961,0.015 30291,-0.00562799,-0.00039474,-0.08051563,0.21634894,0.00000029,0.0000 0998,-0.00000278,-0.00001422,0.00000408,-0.00000972,-0.00001214,-0.000 00922,0.00000585,0.00000623,0.00000126,-0.00000246,-0.00000115,0.00000 442,-0.00000353,-0.00000399,0.00000005,0.00000286,0.00000095,0.0000012 8,0.00000441,0.00001060,0.00000305,-0.00000239,-0.00001752,-0.00000483 ,0.00002382,0.00001219,0.00002868,0.00001374,0.00000093,-0.00007215,-0 .00016605,-0.00001941,0.00000010,0.00007727,0.00002848,-0.00000386,0.0 0000562,-0.00000678,0.00000051,0.00000419,-0.00000326,0.00002771,-0.00 002409,-0.00000755,-0.00002264,0.00001823,0.00000525,-0.00001251,0.000 01765,-0.00000611,0.00000887,-0.00001157,0.00000148,-0.00000059,0.0000 0277,0.00000376,-0.00000080,0.00000119,-0.00000252,0.00000036,0.000000 17,0.00000736,0.00000080,0.00000175,-0.00003186,-0.00000010,-0.0000448 1,0.00001524,0.00000659,0.00003775,0.00000054,-0.00000156,0.00000212,- 0.00000188,-0.00000140,0.00000264,0.00000006,-0.00001532,0.00000128,0. 00034347,0.00071474,-0.00009429,-0.00009096,-0.00119251,-0.00080375,0. 00184609,0.00260327,0.00188612,-0.00008949,-0.00017326,-0.00238428,-0. 00021692,0.00001212,-0.00029517,-0.00037173,-0.00013387,0.00024430,-0. 00000881,0.00000730,0.00001631,-0.00001909,-0.00003543,-0.00001774,0.0 0555919,0.00098997,0.01028850,-0.05996269,0.09926405,-0.13461254,0.014 09555,-0.02128172,0.01181790,0.05252308,-0.10330937,0.12751578,-0.0000 0480,-0.00000904,-0.00000620,0.00000605,0.00000165,0.00000695,0.000008 43,0.00000070,0.00000466,-0.00000092,0.00000057,0.00000018,-0.00000014 ,-0.00000178,0.00000051,-0.00000004,0.00000051,-0.00000180,0.00000029, -0.00000016,-0.00000074,0.00000228,-0.00000055,-0.00000169,0.00000366, -0.00000091,-0.00000312,0.00001190,-0.00001431,-0.00001193,0.00001737, 0.00023760,-0.00002992,0.00005675,-0.00002182,-0.00004783,-0.00001216, -0.00000500,-0.00001532,0.00000485,0.00000062,-0.00000193,-0.00000961, -0.00000370,-0.00000651,0.00000894,0.00000399,0.00000059,0.00000804,-0 .00000433,0.00000217,-0.00000189,0.00000402,0.00000061,0.00000036,-0.0 0000162,-0.00000002,0.00000171,-0.00000073,0.00000121,-0.00000064,0.00 000041,0.00000016,-0.00000817,0.00000553,0.00000282,-0.00001336,0.0000 0276,-0.00000494,0.00001109,-0.00000588,0.00000570,0.00000054,0.000000 76,0.00000080,0.00000158,-0.00000051,-0.00000020,-0.00002920,0.0000362 7,0.00004405,-0.00037886,-0.00008945,-0.00027646,0.00087787,0.00150970 ,0.00074074,-0.00341809,-0.00418622,0.00319984,-0.00572143,0.00327688, 0.00081366,0.00063823,-0.00083817,-0.00123115,-0.00015608,0.00002310,0 .00046200,0.00011208,-0.00011240,0.00000721,-0.00000529,0.00013015,-0. 00005148,-0.00493574,-0.01934421,-0.01785354,-0.07207295,-0.01423744,- 0.07385869,0.00317027,0.01727953,0.03200425,0.00217983,-0.00184340,-0. 01358868,0.07953763,0.00000550,-0.00000029,0.00000668,0.00000999,-0.00 003373,0.00001926,0.00001643,0.00003199,-0.00003134,-0.00002689,-0.000 00336,0.00000615,0.00000820,-0.00001540,0.00002467,0.00003612,0.000005 57,0.00000295,-0.00001541,0.00002046,-0.00002210,-0.00002427,-0.000027 12,0.00003107,0.00005141,0.00001380,-0.00002180,-0.00002766,-0.0000073 3,-0.00006061,-0.00014528,0.00006556,0.00024110,0.00005121,-0.00001560 ,-0.00016537,-0.00008488,0.00001131,0.00000393,0.00001604,-0.00000482, -0.00001441,0.00000711,-0.00006114,0.00005748,0.00002164,0.00004967,-0 .00004362,-0.00000947,0.00002837,-0.00004164,0.00001623,-0.00001969,0. 00002783,-0.00000438,0.00000154,-0.00000655,-0.00000846,0.00000154,-0. 00000414,0.00000555,0.00000018,-0.00000079,-0.00001594,-0.00000250,-0. 00000150,0.00006281,-0.00000885,0.00012404,-0.00001622,-0.00000988,-0. 00010383,-0.00000091,0.00000297,-0.00000492,0.00000447,0.00000426,-0.0 0000815,0.00003051,-0.00000774,-0.00002923,-0.00019326,-0.00056165,-0. 00012178,-0.00025929,0.00013040,0.00003836,0.00135995,-0.00101791,-0.0 0159137,-0.00464408,-0.00041425,-0.00029049,0.00059868,-0.00029197,-0. 00085453,0.00020894,-0.00043692,-0.00005229,0.00009213,-0.00012287,0.0 0002052,-0.00004105,0.00007165,-0.00003198,-0.01407794,-0.01529281,-0. 02436425,-0.01104721,-0.06753457,-0.04480599,0.00220243,-0.00114171,-0 .01558718,0.00750607,0.00900144,0.02264293,0.01833170,0.07756806,0.000 00677,0.00001294,0.00000653,0.00000598,-0.00002962,0.00000893,0.000003 37,0.00003042,-0.00003506,-0.00002423,-0.00000352,0.00000602,0.0000070 5,-0.00001267,0.00002282,0.00003268,0.00000449,0.00000395,-0.00001362, 0.00001829,-0.00002074,-0.00003346,-0.00002662,0.00003301,0.00005342,0 .00000403,-0.00001359,-0.00002105,0.00000853,-0.00004035,-0.00011685,- 0.00001155,0.00017285,0.00003270,-0.00002323,-0.00009642,-0.00007574,0 .00001561,0.00002096,0.00001268,-0.00000761,-0.00001271,-0.00002618,-0 .00003468,0.00004011,0.00003469,0.00003293,-0.00003816,0.00001234,0.00 000561,-0.00003651,0.00000530,-0.00000701,0.00002855,-0.00000258,-0.00 000414,-0.00000718,-0.00000115,0.00000016,0.00000082,0.00000247,0.0000 0109,0.00000188,-0.00001462,0.00000862,0.00000325,0.00001803,0.0000012 5,0.00009851,0.00000922,-0.00002250,-0.00009108,0.00000298,0.00000445, 0.00000352,0.00000646,0.00000028,-0.00000841,0.00002731,-0.00002340,-0 .00003374,0.00002929,-0.00020148,0.00010618,-0.00047026,-0.00032884,-0 .00044554,0.00170786,0.00410418,-0.00141013,0.00043040,0.00082856,0.00 021990,-0.00030820,0.00052567,0.00022170,0.00022999,-0.00016993,-0.000 25467,-0.00002917,0.00001120,0.00000644,-0.00000405,-0.00005581,0.0000 3088,-0.00107372,-0.00149985,0.01160136,-0.07149272,-0.05349368,-0.289 02711,0.00783871,-0.01150685,-0.01063141,-0.00640165,-0.00324448,-0.01 362861,0.06964879,0.06503939,0.30320722,-0.00034777,0.00013274,0.00036 687,-0.00020794,0.00008971,0.00012602,-0.00008772,0.00009743,-0.000016 27,-0.00001548,-0.00000691,-0.00000337,-0.00000223,-0.00001044,-0.0000 0650,0.00000571,0.00000026,0.00000342,0.00000167,0.00000367,-0.0000030 3,-0.00002549,-0.00001006,-0.00002095,0.00002789,-0.00019850,0.0001854 6,0.00047676,0.00064178,0.00016921,-0.00102600,0.00124274,0.00008240,0 .00047355,0.00060028,-0.00033524,0.00011148,-0.00031696,-0.00029475,0. 00000218,0.00001339,-0.00003399,0.00002914,-0.00012905,-0.00002007,-0. 00001070,0.00006548,0.00000088,-0.00002256,0.00006264,0.00001764,0.000 00424,0.00000295,-0.00002379,0.00000055,0.00000715,0.00000840,-0.00000 801,-0.00000206,-0.00000727,0.00000349,-0.00000240,-0.00000844,-0.0000 3053,-0.00002643,-0.00001065,-0.00035442,-0.00011065,-0.00004859,0.000 18798,0.00005930,-0.00014626,-0.00000340,-0.00000295,-0.00001189,0.000 00561,0.00001075,0.00000763,-0.00003619,-0.00004553,-0.00003662,-0.008 09763,-0.00299222,0.00284804,-0.29658080,-0.07096913,0.08819355,-0.010 96540,-0.00603953,0.00413741,0.00186804,0.00023863,0.00283549,0.000262 27,0.00057923,-0.00005952,0.00169316,-0.00253974,0.00013422,-0.0002052 9,-0.00013755,0.00050105,-0.00021687,0.00014207,-0.00024068,-0.0004128 7,0.00058216,0.00025438,-0.00059454,-0.00017790,0.00009882,0.00029668, 0.00064238,-0.00169582,0.00000730,0.00002890,0.00000981,0.00010818,0.0 0001954,-0.00003049,0.31365941,-0.00001711,0.00021785,-0.00045642,0.00 040981,0.00056134,0.00017522,0.00038623,-0.00019713,0.00032911,0.00002 005,0.00005270,-0.00005121,-0.00000650,0.00000672,-0.00003308,-0.00009 462,0.00002581,-0.00004010,0.00004597,-0.00005275,0.00010321,0.0000818 6,0.00004534,-0.00022956,0.00004898,0.00008862,0.00006673,-0.00054686, -0.00064922,-0.00007048,0.00039315,0.00009180,0.00163016,0.00024228,0. 00015744,0.00003777,-0.00011424,-0.00021075,-0.00009960,0.00001792,-0. 00001938,-0.00001612,-0.00007450,0.00015943,-0.00016991,0.00004874,-0. 00010875,0.00009153,0.00008704,-0.00008688,0.00007579,0.00000499,0.000 03977,-0.00002247,0.00000377,-0.00001017,0.00001045,0.00001750,-0.0000 0724,0.00001447,-0.00001222,0.00000769,-0.00000043,0.00000687,0.000015 96,0.00000985,-0.00056362,-0.00006767,-0.00005596,0.00035281,0.0000413 5,-0.00014945,0.00001080,-0.00000235,0.00001626,0.00000304,0.00000137, 0.00000204,0.00002811,0.00012163,0.00016434,-0.02386553,-0.00111931,0. 01063867,-0.07148803,-0.07195371,0.01180864,0.01871096,0.00970959,-0.0 0599751,-0.00057545,-0.00054298,-0.00470919,0.00045194,-0.00074428,-0. 00031472,-0.00201073,-0.00325515,-0.00437302,-0.00142874,-0.00011781,0 .00032934,0.00016057,-0.00009312,0.00040016,0.00101273,-0.00041773,-0. 00047343,0.00064547,0.00017899,0.00006950,-0.00052570,0.00059066,0.002 90137,-0.00000617,0.00002932,-0.00003091,-0.00014152,0.00002233,0.0000 6117,0.07818921,0.06747920,-0.00001126,-0.00094026,-0.00006701,0.00010 369,-0.00056333,-0.00010007,0.00001178,0.00005944,0.00002376,-0.000044 29,-0.00000858,-0.00002027,-0.00000566,-0.00001497,0.00000055,-0.00001 367,0.00000471,-0.00003555,-0.00001591,-0.00001307,-0.00003417,-0.0000 1242,0.00013893,-0.00007433,-0.00009050,0.00011275,-0.00041956,0.00003 288,-0.00026082,0.00029276,-0.00088914,0.00116052,-0.00143652,0.000701 20,0.00025777,0.00010331,-0.00001930,-0.00011251,-0.00027208,0.0000734 8,0.00004806,0.00006391,-0.00008764,-0.00001685,-0.00015125,0.00004045 ,0.00003792,0.00009442,0.00005888,-0.00000725,0.00007698,-0.00000446,0 .00003471,-0.00005942,0.00000606,0.00000293,0.00001919,0.00000662,-0.0 0000740,0.00000414,-0.00000667,0.00000129,-0.00000929,-0.00003531,-0.0 0002694,-0.00000062,-0.00060324,-0.00012776,-0.00019619,0.00033719,0.0 0012563,-0.00009957,0.00000352,-0.00000456,-0.00000314,0.00000313,0.00 001196,0.00001146,-0.00011829,0.00016728,0.00008736,-0.00988332,-0.000 48138,0.00608922,0.08662786,0.01151711,-0.06951230,0.01950927,0.005856 36,-0.00210608,0.00254613,-0.00512951,0.00315276,-0.00023022,-0.000251 99,-0.00066455,0.00073842,-0.00381407,0.00283247,-0.00028270,-0.000430 54,0.00065569,-0.00027067,0.00040997,-0.00052874,0.00057693,-0.0004640 6,-0.00091095,0.00079092,0.00057362,-0.00059211,-0.00255531,0.00280248 ,-0.00083695,-0.00022072,-0.00000035,0.00011551,0.00004938,-0.00001079 ,-0.00000437,-0.09724817,-0.01130581,0.06489482,0.00079194,0.00010299, 0.00002078,0.00040475,0.00226134,-0.00305699,-0.00671833,0.00139348,-0 .00289527,0.00095288,-0.00140719,0.00167364,0.00015148,0.00050812,-0.0 0060340,-0.00069462,-0.00045041,0.00026978,0.00245343,-0.00018109,0.00 041678,-0.00981988,-0.01366726,0.02255191,-0.25040307,-0.11021219,0.15 682220,0.01275732,0.00308898,-0.00389176,0.00105910,0.00066973,-0.0000 3607,-0.00041517,-0.00027723,0.00018795,0.00053043,0.00006865,0.000025 61,-0.00004392,0.00000812,0.00004929,0.00018813,0.00000280,0.00015152, -0.00018351,-0.00004395,-0.00008748,-0.00016490,0.00006295,-0.00008404 ,-0.00002757,-0.00003294,0.00001215,-0.00000069,0.00000545,-0.00001351 ,-0.00001005,0.00001082,-0.00001046,0.00000871,-0.00000938,0.00001217, 0.00007055,0.00004444,-0.00001897,0.00020610,0.00012546,-0.00006971,-0 .00018566,-0.00012931,0.00016728,-0.00001470,-0.00000406,-0.00000080,- 0.00001144,-0.00002122,0.00001229,-0.00030489,-0.00044347,-0.00020056, 0.00020597,-0.00024919,-0.00006978,0.00009191,0.00032584,0.00008702,0. 00033845,0.00016128,-0.00010516,-0.00035124,0.00006202,0.00019336,-0.0 0013806,0.00011576,0.00023411,0.00003392,-0.00027168,0.00029977,-0.000 15237,0.00003155,-0.00018081,-0.00000618,0.00001768,-0.00000117,0.0000 3767,-0.00027519,-0.00019138,0.00003917,0.00019254,0.00006131,-0.00011 767,-0.00029990,-0.00014617,0.00001009,-0.00004036,0.00000988,-0.00000 356,-0.00002630,-0.00002052,-0.00000616,-0.00011042,0.00000404,0.25028 339,-0.00142419,0.00156078,0.00121557,0.00339845,-0.00051326,0.0035310 0,-0.00022481,0.00235245,-0.00025949,0.00030962,0.00079580,0.00101444, 0.00020227,0.00014474,-0.00064096,-0.00061543,-0.00046824,0.00029113,0 .00101800,-0.00071179,-0.00084456,-0.00092527,-0.00288404,-0.00617145, -0.10500144,-0.08150709,0.12881531,-0.01432823,-0.01087214,0.00302809, 0.00002488,0.00004795,-0.00030580,-0.00020103,-0.00020001,-0.00011338, -0.00007181,0.00002082,-0.00005775,0.00003839,-0.00002284,-0.00003033, -0.00003797,-0.00005155,0.00004233,0.00006167,-0.00001823,-0.00002574, 0.00000041,-0.00000527,-0.00003273,0.00000031,0.00000554,0.00002254,-0 .00000185,-0.00000490,-0.00000732,0.00000337,0.00000033,0.00000037,-0. 00000033,0.00000320,0.00000155,-0.00001406,0.00003715,0.00001866,0.000 11434,0.00012620,0.00003027,-0.00000678,-0.00013466,-0.00008868,0.0000 0167,0.00000170,-0.00000345,0.00000217,-0.00000326,-0.00002359,-0.0002 0008,-0.00002176,0.00002275,-0.00005684,0.00042496,-0.00001623,-0.0002 7273,-0.00037531,-0.00032429,-0.00020082,-0.00035489,-0.00003895,0.000 28444,-0.00018502,-0.00021755,0.00007520,-0.00000106,-0.00009191,0.000 37346,0.00024553,-0.00029047,-0.00002552,-0.00002640,0.00003441,-0.000 02608,0.00000929,0.00000871,-0.00011962,0.00032861,0.00025335,0.000066 47,-0.00027412,-0.00009804,-0.00000215,0.00029188,0.00013837,-0.000023 34,0.00005654,-0.00001721,0.00000403,0.00002366,0.00002208,-0.00000004 ,-0.00000390,0.00009773,0.11785532,0.09230945,0.00077885,0.00112967,0. 00107114,-0.00245958,0.00295261,-0.00295710,-0.00315527,0.00048751,0.0 0050455,-0.00003911,0.00031617,0.00085241,-0.00009096,-0.00021328,0.00 000449,0.00017917,0.00015479,-0.00029911,0.00012654,-0.00127478,0.0004 4280,-0.00370298,-0.00881212,0.00722298,0.15834193,0.13402315,-0.19652 161,0.02063099,0.00105654,-0.01023651,0.00068818,-0.00002036,0.0003120 5,0.00005300,-0.00049010,0.00022605,0.00031498,-0.00003262,0.00018950, -0.00002435,-0.00000934,-0.00000781,0.00009864,0.00006819,0.00001333,- 0.00011727,-0.00009522,-0.00001467,-0.00007208,-0.00000349,-0.00001132 ,-0.00002758,0.00000727,-0.00001755,0.00000279,0.00000105,-0.00000145, 0.00000383,0.00000200,-0.00000147,-0.00000140,-0.00000416,0.00000652,0 .00006027,0.00008182,0.00000774,-0.00020872,0.00004839,-0.00005393,0.0 0008042,-0.00013337,0.00004229,-0.00000616,-0.00001053,0.00000917,-0.0 0000939,-0.00001785,0.00001147,-0.00111180,-0.00031526,-0.00039890,-0. 00023387,0.00006834,0.00023161,0.00006766,0.00006318,-0.00006143,0.000 14141,0.00000948,-0.00003340,-0.00010436,-0.00000406,0.00009670,-0.000 00924,0.00001233,0.00000424,0.00003727,-0.00001300,-0.00005345,-0.0000 9160,-0.00000017,-0.00000080,0.00002992,-0.00001424,0.00000248,0.00003 094,-0.00012559,-0.00015069,0.00003520,0.00002039,0.00005524,-0.000046 68,-0.00011365,-0.00010262,-0.00000447,-0.00000580,-0.00000670,-0.0000 0040,-0.00002125,-0.00001529,-0.00000940,-0.00002366,0.00004415,-0.170 25901,-0.12951866,0.20033121,-0.00023735,-0.00001062,-0.00005783,0.000 38891,0.00068230,-0.00087159,-0.00185035,0.00084544,-0.00228338,-0.000 92032,0.00032179,-0.00060601,-0.00532505,-0.00009486,-0.00177121,-0.00 729559,-0.01871695,0.02457201,-0.10766615,-0.06581176,0.07936260,0.011 60419,0.01062853,-0.01329076,0.00188227,-0.00048795,0.00121419,0.00032 104,0.00024233,-0.00017013,-0.00006123,-0.00000953,-0.00002310,0.00005 472,-0.00000907,0.00004039,0.00002467,0.00005355,-0.00006227,-0.000002 75,-0.00000098,-0.00000061,-0.00002275,-0.00000535,-0.00002152,0.,-0.0 0000656,0.00000868,0.00000610,0.00000130,0.00000490,-0.00000561,0.0000 0461,-0.00000735,0.00000076,0.00000056,0.00000200,0.00000117,-0.000000 12,-0.00000033,-0.00000130,-0.00000032,-0.00000022,0.00000749,0.000003 63,0.00000123,-0.00004546,-0.00001012,-0.00001827,0.00002184,-0.000001 53,0.00001370,-0.00000017,-0.00000152,0.00000154,-0.00000118,-0.000000 53,0.00000345,-0.00000658,-0.00001022,0.00000190,0.00001096,-0.0000055 8,0.00003088,0.00001206,0.00000077,-0.00000054,0.00001802,0.00003552,0 .00001205,-0.00002040,0.00002314,0.00002622,-0.00000153,-0.00000380,-0 .00000194,-0.00000119,-0.00001645,0.00000118,-0.00000412,0.00000075,-0 .00000120,0.00000153,0.00000029,-0.00000253,0.00001089,-0.00003738,-0. 00003095,-0.00000527,0.00002915,0.00001691,-0.00000006,-0.00003757,-0. 00002353,0.00000179,-0.00000574,0.00000069,-0.00000024,-0.00000380,-0. 00000394,-0.00000196,0.00000669,-0.00000121,-0.00030926,-0.00014550,0. 00027219,0.10865116,0.00021737,0.00018398,0.00007463,-0.00034477,-0.00 034552,0.00039411,0.00178579,0.00356327,0.00294586,0.00051524,0.000181 17,0.00004416,-0.00099895,0.00542773,0.00233547,-0.00049538,-0.0000492 8,0.00201372,-0.06672501,-0.12964910,0.12494950,-0.00771820,-0.0048499 3,0.00928857,-0.00022022,-0.00091266,-0.00237289,0.00014100,-0.0007002 5,0.00036566,-0.00009834,0.00005040,0.00000798,0.00007921,0.00001522,- 0.00000349,-0.00006118,-0.00008888,0.00006212,0.00000490,-0.00000330,- 0.00000575,-0.00001310,0.00004280,-0.00003865,0.00002292,-0.00001315,0 .00002573,0.00003316,-0.00002922,0.00003732,0.00000434,0.00001206,-0.0 0001246,0.00000135,-0.00000104,0.00000527,0.00000467,-0.00000337,0.000 00396,-0.00000351,0.00000192,-0.00000253,-0.00001034,-0.00000392,0.000 00443,-0.00007665,-0.00001300,-0.00001980,0.00005795,0.00000904,-0.000 01261,0.00000303,-0.00000067,0.00000166,0.00000079,0.00000318,0.,0.000 03662,0.00001143,0.00000469,0.00002322,0.00000404,0.00004046,-0.000003 24,-0.00000222,-0.00001504,0.00003207,0.00003732,0.00001906,-0.0000111 8,0.00001471,0.00002697,0.00000286,0.00000045,-0.00001888,-0.00000439, -0.00001071,-0.00001193,-0.00000117,-0.00000189,0.00001104,0.00000691, -0.00000358,0.00000028,0.00000852,-0.00003300,-0.00004429,0.00001363,0 .00000406,0.00002669,-0.00001563,-0.00003255,-0.00003578,-0.00000268,- 0.00000060,-0.00000438,0.00000068,-0.00000745,-0.00000635,-0.00000251, 0.00001491,0.00001925,0.00069657,-0.00022514,0.00035732,0.07286853,0.1 3056668,-0.00032888,-0.00000432,0.00008906,0.00045050,0.00056952,-0.00 069729,-0.00348546,0.00279320,0.00104914,-0.00093259,0.00003489,-0.000 02742,-0.00051261,0.00244853,0.00378539,-0.00051025,-0.00072838,0.0023 5634,0.08032303,0.12522816,-0.19252996,0.01227019,0.01198318,-0.011934 38,0.00070659,-0.00252260,0.00088092,-0.00007633,0.00032305,-0.0009090 1,0.00009388,-0.00001745,0.00004904,-0.00007912,-0.00001610,-0.0000380 7,0.00005993,0.00012307,-0.00004157,-0.00000421,-0.00000619,0.00000245 ,0.00003940,-0.00005136,0.00006159,-0.00003609,0.00000803,-0.00004441, -0.00005054,0.00002814,-0.00005334,-0.00000578,-0.00001303,0.00001986, -0.00000225,0.00000025,-0.00000844,-0.00000446,0.00000419,-0.00000518, 0.00000404,-0.00000176,0.00000421,0.00001716,0.00001705,-0.00000413,0. 00011660,0.00003375,0.00004099,-0.00008207,-0.00003272,0.00000448,-0.0 0000374,0.00000031,-0.00000165,-0.00000176,-0.00000605,-0.00000494,-0. 00005057,0.00000382,-0.00000983,-0.00002954,-0.00000686,-0.00002801,0. 00000429,0.00001112,0.00000732,-0.00001055,-0.00002725,-0.00001567,0.0 0000667,-0.00000849,-0.00001341,-0.00000615,-0.00000079,0.00001479,0.0 0000562,0.00001347,0.00002258,-0.00000350,0.00000066,-0.00001268,-0.00 000625,0.00000400,0.00000262,-0.00001576,0.00001851,0.00002540,0.00001 400,-0.00001273,-0.00001501,-0.00001008,0.00002061,0.00001749,-0.00000 157,0.00000290,-0.00000001,0.00000004,0.00000254,0.00000269,0.00000238 ,-0.00002111,-0.00000437,-0.00078292,0.00031054,-0.00048432,-0.0876726 7,-0.13769058,0.19965114,-0.00001970,-0.00001766,0.00003345,0.00040210 ,0.00009441,-0.00004074,-0.00074315,-0.00031054,0.00040851,-0.00060079 ,-0.00201660,0.00186847,0.01148943,-0.00646108,0.01046351,-0.15317925, 0.06820528,-0.11261953,-0.01417146,0.01490475,-0.02299370,-0.00501836, -0.00243276,0.00147431,-0.00032225,0.00110836,-0.00169257,-0.00059644, -0.00037405,0.00045756,0.00012142,0.00007211,-0.00004439,-0.00012615,0 .00001166,-0.00006448,0.00000615,0.00003356,-0.00000453,0.00000238,-0. 00000217,0.00000205,0.00000975,-0.00003953,0.00004993,-0.00000036,0.00 002287,-0.00003709,-0.00001941,0.00002059,-0.00003392,0.00000166,-0.00 001135,0.00001790,-0.00000228,-0.00000019,-0.00000587,-0.00000383,0.00 000223,-0.00000297,0.00000320,-0.00000043,0.00000188,-0.00000558,-0.00 000287,-0.00000441,0.00011044,0.00002773,0.00003015,-0.00005975,-0.000 00756,-0.00000889,-0.00000144,0.00000216,-0.00000322,0.00000095,-0.000 00074,-0.00000562,0.00000678,0.00000775,-0.00000133,-0.00001115,-0.000 00058,-0.00004616,-0.00001432,0.00000332,0.00000205,-0.00003351,-0.000 05947,-0.00002143,0.00003211,-0.00003115,-0.00004067,0.00000106,0.0000 0264,0.00000795,0.00000288,0.00002205,0.00000670,0.00000521,0.00000006 ,-0.00000343,-0.00000524,0.00000174,0.00000249,-0.00001770,0.00005732, 0.00005155,0.00000531,-0.00003996,-0.00002782,0.00000334,0.00005915,0. 00003961,-0.00000231,0.00000785,-0.00000017,0.00000002,0.00000648,0.00 000669,0.00000215,-0.00001631,-0.00000296,0.00002468,-0.00000020,-0.00 005144,0.00117091,0.00024455,0.00050646,0.16028588,0.00002600,0.000031 33,-0.00001133,0.00004652,-0.00017465,-0.00013543,-0.00056671,-0.00041 070,-0.00036419,-0.00276329,0.00214154,0.00433233,0.01192722,-0.005082 34,0.01078094,0.06852187,-0.09487986,0.09672983,-0.00331628,0.00402953 ,-0.00393647,-0.00189214,0.00459911,0.00277274,0.00000814,0.00099784,0 .00037119,-0.00006655,-0.00006866,-0.00005866,0.00005734,-0.00025043,- 0.00019748,-0.00000931,0.00002250,-0.00002022,-0.00002852,-0.00002799, 0.00000190,0.00000158,-0.00000406,-0.00000236,-0.00003020,0.00001942,- 0.00003277,0.00002019,-0.00000812,0.00001903,0.00002369,-0.00001642,0. 00002185,0.00000037,0.00000895,-0.00000998,0.00000086,-0.00000033,0.00 000353,0.00000324,-0.00000194,0.00000196,-0.00000271,0.00000140,-0.000 00177,-0.00000865,-0.00000364,0.00000188,-0.00003542,0.00001306,-0.000 02684,0.00002935,-0.00000156,-0.00000108,0.00000187,-0.00000047,-0.000 00026,-0.00000013,0.00000216,-0.00000079,-0.00001234,-0.00000116,0.000 00392,0.00004208,0.00000422,0.00001680,-0.00000118,0.00000023,-0.00000 636,0.00002579,0.00003731,0.00001260,-0.00002009,0.00001484,0.00002396 ,0.00000055,0.00000302,-0.00000257,0.00000537,-0.00001481,-0.00001149, -0.00000271,-0.00000031,0.00000153,0.00000233,-0.00000079,-0.00000102, 0.00000612,-0.00003352,-0.00002911,0.00000483,0.00002254,0.00001816,-0 .00000897,-0.00003518,-0.00002574,0.00000047,-0.00000383,-0.00000071,0 .00000043,-0.00000408,-0.00000493,-0.00000186,0.00000696,0.00000868,0. 00001109,0.00008272,0.00006946,0.00064872,-0.00246794,-0.00241398,-0.0 7327552,0.09334093,0.00002557,-0.00002425,-0.00000447,-0.00002267,-0.0 0016587,-0.00004947,0.00084221,-0.00033593,-0.00003096,0.00289999,0.00 444922,-0.00016974,-0.01503586,0.00801075,-0.01196119,-0.11308919,0.09 670260,-0.18362917,0.00228369,-0.00122050,0.00356665,0.00066996,0.0026 9515,0.00319116,-0.00014483,0.00044073,0.00057876,-0.00001880,-0.00005 718,-0.00002118,0.00010559,-0.00022574,-0.00010186,-0.00010801,0.00000 527,-0.00006661,0.00002974,0.00002882,0.00002170,-0.00000387,-0.000005 76,0.00000066,0.00004363,-0.00002246,0.00005044,-0.00002608,0.00000864 ,-0.00003547,-0.00003624,0.00001807,-0.00003761,0.00000004,-0.00001195 ,0.00001873,-0.00000234,-0.00000043,-0.00000697,-0.00000387,0.00000272 ,-0.00000323,0.00000367,-0.00000084,0.00000322,0.00000453,0.00000659,- 0.00000436,0.00008940,0.00002694,0.00003796,-0.00005700,-0.00001706,-0 .00000693,-0.00000219,0.00000116,-0.00000178,-0.00000020,-0.00000316,- 0.00000411,-0.00002689,0.00000417,0.00000228,0.00001791,0.00000972,-0. 00001320,-0.00000472,0.00000792,-0.00000448,-0.00001800,-0.00003905,-0 .00001410,0.00002046,-0.00002027,-0.00002316,0.00000060,0.00000558,0.0 0000352,0.00000414,0.00000649,-0.00000275,0.00000222,-0.00000040,-0.00 000148,-0.00000242,0.00000002,0.00000202,-0.00001558,0.00003513,0.0000 3016,0.00001380,-0.00003077,-0.00001722,-0.00000657,0.00003820,0.00002 346,-0.00000289,0.00000613,-0.00000151,0.00000027,0.00000308,0.0000037 1,0.00000276,-0.00001327,0.00000108,0.00000662,0.00008543,0.00003544,- 0.00008358,-0.00246180,-0.00087892,0.12197445,-0.10660978,0.19055195,- 0.00003262,-0.00009010,0.00006975,-0.00048652,-0.00049487,0.00045893,0 .00040464,0.00152016,-0.00317554,-0.01396400,-0.00315084,0.00210999,-0 .33498355,-0.03357816,0.00143527,-0.00954898,0.00015923,-0.00177959,0. 00100730,-0.00178045,0.00182838,0.00070187,0.00012704,-0.00005141,0.00 007024,-0.00006796,0.00015352,-0.00022719,0.00033697,-0.00041034,0.000 09152,-0.00008959,0.00013613,-0.00009677,0.00000223,-0.00007052,0.0000 2431,0.00007460,0.00000440,0.00000031,-0.00000368,0.00000446,-0.000000 83,-0.00008024,0.00009359,0.00000862,0.00004715,-0.00007277,-0.0000260 3,0.00003949,-0.00006194,0.00000011,-0.00001899,0.00003015,-0.00000451 ,-0.00000020,-0.00001006,-0.00000612,0.00000357,-0.00000581,0.00000507 ,-0.00000071,0.00000367,-0.00000427,0.00000034,-0.00000522,0.00013509, 0.00001649,0.00007728,-0.00008338,-0.00000458,-0.00002862,-0.00000208, 0.00000271,-0.00000326,0.00000197,-0.00000119,-0.00000616,-0.00003698, 0.00001285,-0.00000936,-0.00003524,0.00000773,-0.00006243,-0.00002029, 0.00001083,0.00000458,-0.00004956,-0.00009260,-0.00003205,0.00004453,- 0.00004507,-0.00005500,-0.00000063,0.00000582,0.00001067,0.00000138,0. 00003430,0.00000841,0.00000675,-0.00000010,-0.00000351,-0.00000475,0.0 0000084,0.00000553,-0.00002138,0.00008677,0.00006770,0.00000475,-0.000 06700,-0.00003116,0.00000800,0.00009146,0.00005244,-0.00000464,0.00001 279,-0.00000256,-0.00000013,0.00000745,0.00000887,0.00000412,-0.000029 52,-0.00000530,0.00001939,-0.00000869,0.00000653,-0.00057065,-0.000032 88,-0.00012899,0.00083625,0.00011172,0.00046127,0.35592919,-0.00004924 ,0.00007385,0.00000366,0.00036481,0.00100029,0.00012154,0.00092461,0.0 0351952,0.00571341,0.01531160,0.00372501,-0.00135370,-0.03373529,-0.04 532891,0.01326670,-0.01838142,-0.00001401,-0.00160380,-0.00106349,0.00 166909,0.00503674,0.00030680,-0.00055721,0.00049544,-0.00006158,-0.000 08501,-0.00025622,0.00023817,-0.00055140,-0.00012219,-0.00000151,-0.00 010122,-0.00016949,0.00000104,0.00000371,-0.00000542,-0.00000686,0.000 00164,-0.00000496,-0.00000383,-0.00000478,-0.00000472,0.00000534,0.000 00994,-0.00000820,-0.00000457,-0.00001431,0.00000413,-0.00000313,-0.00 000455,0.00000124,0.00000030,0.00000245,0.00000016,-0.00000018,-0.0000 0082,-0.00000029,0.00000098,-0.00000012,0.00000026,-0.00000042,0.00000 078,0.00000036,0.00000243,0.00000392,0.00000118,-0.00001354,-0.0000021 1,-0.00000135,0.00000731,0.00000107,-0.00000478,0.00000024,-0.00000043 ,0.00000038,-0.00000060,-0.00000106,-0.00000077,-0.00001753,0.00001649 ,-0.00001099,0.00004725,-0.00000193,0.00004021,0.00000724,-0.00000280, -0.00000369,0.00001173,0.00002033,0.00000543,-0.00000399,0.00001066,0. 00001190,-0.00000173,-0.00000154,-0.00000928,-0.00000036,-0.00001299,- 0.00000365,0.00000118,-0.00000241,0.00000390,0.00000123,-0.00000091,-0 .00000092,-0.00000198,-0.00002073,-0.00001493,0.00001432,0.00000839,0. 00000352,-0.00001322,-0.00001572,-0.00000944,-0.00000079,-0.00000121,- 0.00000034,0.00000031,-0.00000195,-0.00000219,0.00000191,0.00000161,0. 00000716,0.00005336,0.00000468,0.00000590,-0.00100636,0.00030739,0.000 26328,0.00056177,-0.00181182,-0.00201023,0.03638370,0.04057851,-0.0000 5655,-0.00003513,0.00008732,-0.00060790,0.00001103,0.00098339,-0.00224 672,0.00579720,-0.00082606,-0.02346574,-0.00416594,0.00338345,0.001571 56,0.01330765,-0.05031032,0.02397022,0.00116996,0.00273422,0.00075446, 0.00493432,-0.00131940,-0.00029995,0.00047790,-0.00092564,0.00008387,- 0.00026025,0.00011173,-0.00023572,-0.00014605,-0.00047907,-0.00004281, -0.00019504,0.00001306,-0.00000281,-0.00000398,-0.00001105,0.00000219, 0.00004662,-0.00001975,-0.00000296,-0.00000628,-0.00000390,-0.00002339 ,-0.00003775,0.00002850,0.00001729,0.00001422,-0.00002689,0.00000117,0 .00001266,-0.00001978,-0.00000222,-0.00000233,0.00000815,-0.00000181,- 0.00000042,-0.00000276,-0.00000048,0.00000078,-0.00000228,0.00000046,0 .00000065,0.00000113,-0.00000139,0.00000225,0.00000067,0.00002925,0.00 000099,0.00002697,-0.00002223,0.00000025,-0.00001620,-0.00000008,0.000 00041,-0.00000097,0.00000042,-0.00000041,-0.00000262,-0.00006195,0.000 02709,-0.00002599,0.00001705,-0.00000657,-0.00000635,0.00000141,0.0000 0236,0.00000182,-0.00000436,-0.00000598,-0.00000272,0.00000468,-0.0000 0179,-0.00000376,-0.00000162,-0.00000032,0.00000147,0.,0.00000193,0.00 000515,0.00000130,-0.00000037,-0.00000197,-0.00000159,0.00000078,0.000 00088,-0.00000585,0.00000528,0.00000647,0.00000794,-0.00000553,-0.0000 0246,-0.00000535,0.00000796,0.00000437,-0.00000120,0.00000154,-0.00000 058,0.00000010,0.00000067,0.00000021,0.00000243,-0.00000831,0.00000156 ,-0.00004281,0.00002329,-0.00003058,0.00122628,0.00040803,0.00023307,- 0.00016238,-0.00207275,-0.00046561,-0.00106870,-0.01678594,0.04761512, -0.00039613,0.00018956,0.00038374,0.00164230,0.00046386,0.00007617,-0. 00792659,-0.01862758,0.02387784,-0.11289861,-0.06933422,0.08404202,0.0 1219985,0.01069765,-0.01334422,-0.00151802,0.00118332,-0.00293007,-0.0 0115642,0.00023532,-0.00051650,-0.00431493,0.00022679,-0.00183513,-0.0 0104053,-0.00087626,0.00119783,-0.00003450,-0.00038037,0.00059307,0.00 004456,-0.00005771,0.00006630,0.00017523,0.00006471,0.00005619,-0.0000 5632,-0.00003961,-0.00023791,0.00002503,0.00001002,0.00001357,-0.00022 024,-0.00001624,-0.00009047,0.00014439,0.00001805,0.00004247,0.0001153 8,-0.00002048,0.00005191,0.00000471,0.00002114,-0.00002405,0.00000191, -0.00000031,0.00001053,0.00000668,-0.00000576,0.00000522,-0.00000698,0 .00000441,-0.00000827,-0.00004345,-0.00002947,0.00000820,-0.00007222,- 0.00000574,-0.00006278,0.00008784,0.00004370,-0.00003353,0.00000712,0. 00000197,-0.00000188,0.00000437,0.00001204,-0.00000237,0.00001250,0.00 001632,-0.00000222,0.00000564,0.00000888,-0.00002931,-0.00003128,0.000 00043,-0.00000582,-0.00000124,-0.00000579,0.00000078,0.00000442,-0.000 00608,-0.00000198,0.00000337,-0.00000026,-0.00000435,-0.00000090,0.000 01342,-0.00000650,0.00000506,-0.00000136,0.00000701,0.00000150,-0.0000 0078,0.00000118,0.00000652,0.00000981,-0.00000119,-0.00001044,-0.00000 567,0.00001060,0.00001077,0.00000978,-0.00000497,-0.00000053,0.0000016 1,-0.00000116,0.00000001,-0.00000020,-0.00000125,-0.00000160,-0.000011 44,0.00001460,-0.00049645,0.00000564,-0.00020218,0.00016471,0.00003218 ,0.00020736,0.00044072,0.00054655,-0.00077047,0.00091106,0.00009383,0. 00065842,0.11430979,-0.00020021,-0.00010278,-0.00001934,0.00050203,-0. 00191031,-0.00124479,-0.00112495,0.00114919,0.00220108,-0.06835261,-0. 13038249,0.12196220,-0.00768519,-0.00488572,0.00872647,0.00194962,0.00 442500,0.00440742,0.00018355,0.00015784,-0.00021474,-0.00036680,0.0045 3355,0.00206241,-0.00017724,-0.00008350,-0.00000447,-0.00021500,-0.000 24089,0.00002129,0.00003462,0.00006779,0.00016535,0.00003350,0.0000190 7,-0.00003230,-0.00000783,0.00007336,-0.00007156,-0.00001194,-0.000028 61,-0.00001812,-0.00010363,-0.00004633,0.00000795,0.00005815,-0.000000 69,-0.00003028,0.00002240,0.00001138,-0.00002314,-0.00000219,0.0000034 8,0.00000745,-0.00000346,-0.00000162,-0.00000286,0.00000207,-0.0000001 8,-0.00000232,-0.00000119,0.00000346,0.00000095,-0.00001269,0.00000054 ,0.00000357,0.00002567,0.00001481,0.00001539,0.00000363,0.00000267,-0. 00002624,0.00000159,0.00000050,-0.00000211,0.00000033,0.00000118,-0.00 000584,0.00000109,0.00002076,-0.00001657,-0.00004553,0.00000373,-0.000 03492,-0.00000394,0.00000301,-0.00000791,-0.00000291,-0.00002122,-0.00 000722,0.00001021,-0.00001646,-0.00001394,-0.00000294,0.00000283,0.000 00637,0.00000135,0.00001515,0.00000327,-0.00000014,-0.00000175,0.00000 026,-0.00000169,-0.00000004,0.00000382,-0.00001264,0.00002211,0.000018 33,0.00001579,-0.00002295,-0.00001012,-0.00001183,0.00002258,0.0000122 1,-0.00000275,0.00000509,-0.00000154,0.00000023,0.00000189,0.00000162, 0.00000760,-0.00000765,0.00000913,-0.00003203,0.00017613,0.00005986,0. 00004976,-0.00100822,-0.00068217,-0.00040854,-0.00008434,0.00066421,0. 00050982,-0.00241321,-0.00251903,0.07530703,0.13039800,0.00014585,-0.0 0005168,0.00002272,-0.00012923,-0.00127410,-0.00095585,0.00024947,-0.0 0037099,0.00316912,0.08236286,0.12166261,-0.18963606,0.01202460,0.0115 3446,-0.01191929,-0.00410385,0.00431355,0.00093644,-0.00039211,-0.0002 1477,0.00021051,-0.00091789,0.00207101,0.00294096,0.00012388,-0.000108 38,0.00006897,0.00025991,-0.00002519,-0.00012667,-0.00006319,0.0001265 6,0.00000373,0.00004026,-0.00000375,0.00002040,0.00005937,-0.00012927, 0.00005425,-0.00002069,-0.00000969,-0.00001947,0.00000373,0.00006372,- 0.00004118,0.00000217,-0.00005083,0.00002856,0.00001043,-0.00002443,0. 00003107,0.00000064,0.00001077,-0.00001508,0.00000138,-0.00000103,0.00 000376,0.00000447,-0.00000172,0.00000333,-0.00000327,0.00000187,-0.000 00073,0.00000379,0.00000627,0.00000432,-0.00006294,-0.00000031,-0.0000 3471,0.00004150,-0.00000712,0.00001456,0.00000119,-0.00000154,0.000001 82,-0.00000149,-0.00000061,0.00000190,0.00003028,-0.00000076,-0.000003 37,-0.00000362,-0.00000508,0.00004002,0.00003058,-0.00000614,-0.000013 18,0.00003165,0.00005513,0.00001922,-0.00002267,0.00002565,0.00003102, -0.00000337,-0.00000516,-0.00000411,-0.00000330,-0.00002099,-0.0000016 6,-0.00000682,-0.00000084,0.00000141,0.00000162,-0.00000050,-0.0000024 3,0.00000061,-0.00005332,-0.00003447,0.00001659,0.00003517,0.00000655, -0.00002227,-0.00005450,-0.00002524,0.00000159,-0.00000636,0.00000191, 0.00000029,-0.00000369,-0.00000451,0.00000674,0.00002009,0.00000923,-0 .00008693,0.00010786,0.00013415,0.00018622,-0.00069157,-0.00053837,0.0 0056301,0.00081080,-0.00058792,0.00007762,-0.00261400,-0.00073771,-0.0 9040817,-0.13522437,0.19708318,-0.05299278,0.02878865,0.00862016,0.000 19788,0.00060876,0.00039507,-0.00000364,0.00027854,-0.00062439,0.00042 083,-0.00009378,0.00004541,-0.00012973,0.00009490,-0.00019593,-0.00012 185,-0.00009915,0.00010898,0.00013804,-0.00001250,0.00005949,0.0000790 7,-0.00027381,-0.00012424,0.00005470,0.00058921,-0.00051704,-0.0003991 3,-0.00102647,0.00111377,-0.00019900,-0.00024637,0.00004698,0.00260556 ,0.00093974,0.00098111,0.00156288,-0.02591306,-0.01027384,-0.00323283, -0.00180654,-0.00322401,0.00092660,-0.00116899,0.00076311,-0.00002005, 0.00007283,-0.00032497,-0.00048710,0.00015125,0.00005906,0.00000054,-0 .00007850,0.00001998,-0.00000002,0.00000752,-0.00001696,-0.00001327,0. 00001503,-0.00001666,0.00001614,-0.00000185,0.00000244,0.00008580,0.00 003588,0.00002639,-0.00050215,0.00000255,-0.00043640,0.00025304,0.0000 6325,0.00007560,-0.00001354,0.00000775,-0.00000608,0.00005681,-0.00001 591,0.00007070,0.00003373,0.00000176,0.00009507,-0.00009862,-0.0000934 3,-0.00005816,-0.00023333,-0.00007539,0.00000889,0.00020139,0.00026323 ,0.00010354,-0.00011003,-0.00003888,0.00006813,0.00000894,0.00007318,0 .00001347,0.00006148,-0.00000635,-0.00002459,0.00001442,0.00001033,0.0 0000070,0.00000907,-0.00000190,0.00000171,0.00004902,-0.00007379,-0.00 009214,-0.00003729,0.00008845,0.00005724,-0.00002248,-0.00016137,-0.00 010444,0.00001096,-0.00001672,0.00000202,0.00000530,-0.00001142,-0.000 01589,0.00004958,0.00025548,0.00041751,-0.00004737,-0.00000686,0.00006 217,-0.00000186,0.00000327,-0.00000981,-0.00001220,-0.00000212,-0.0000 0373,-0.00001625,0.00002543,0.00000224,-0.00005455,0.00009379,0.000131 58,0.05451175,0.02728878,-0.28298072,-0.06547640,0.00120985,-0.0164363 6,0.00424128,-0.00169917,-0.00033851,-0.00082567,0.00039358,-0.0001905 8,0.00013847,0.00007298,0.00019387,-0.00021880,-0.00012885,-0.00011991 ,0.00011085,0.00015031,0.00004793,0.00010101,-0.00115742,-0.00015352,0 .00055804,0.00064811,-0.00087044,0.00194752,0.00202083,0.00096293,-0.0 0126186,0.00032729,-0.00100645,-0.00006198,-0.00025287,0.00084065,0.00 047128,0.00032052,-0.00894582,-0.00499660,-0.00144678,0.00040641,-0.00 063116,-0.00113836,-0.00080440,0.00180407,0.00129929,0.00109845,0.0007 4847,0.00015134,0.00022103,-0.00019578,-0.00003411,0.00000020,-0.00001 608,0.00000693,0.00001639,0.00001320,-0.00001076,0.00000644,-0.0000153 2,0.00000924,0.00000747,-0.00002284,-0.00002281,-0.00012930,0.00000626 ,-0.00011391,0.00001105,0.00012053,-0.00007373,0.00005943,-0.00006775, 0.00000177,0.00001366,-0.00001600,0.00003178,0.00002045,0.00001208,-0. 00006107,0.00010812,-0.00002492,0.00007399,0.00008549,-0.00010921,-0.0 0076926,-0.00019746,-0.00027434,0.00014589,0.00029746,0.00002471,-0.00 002681,-0.00007146,-0.00000976,0.00004775,0.00002937,0.00000078,0.0000 3753,0.00010615,0.00005571,0.00004497,0.00001570,-0.00002745,0.0000022 3,0.00000627,0.00000152,0.00008023,0.00002378,0.00000066,-0.00010320,0 .00003243,0.00007582,0.00003925,-0.00006210,-0.00008980,0.00001223,-0. 00000472,-0.00000506,0.00000659,-0.00000570,-0.00001272,0.00018867,-0. 00002723,0.00029442,0.00017550,0.00017233,0.00018126,0.00000699,-0.000 00325,0.00003865,0.00002354,-0.00000274,0.00001142,0.00003095,-0.00000 903,-0.00000132,0.00008891,0.00000150,-0.00009452,-0.02894658,0.310697 18,0.00660374,-0.05786647,-0.06160394,-0.00211121,0.02947436,0.0047781 4,0.00124318,0.00035156,0.00049785,-0.00030837,0.00009132,0.00000986,- 0.00012419,-0.00018136,0.00011990,0.00007975,0.00011793,-0.00006721,-0 .00008017,-0.00010755,-0.00009368,0.00129934,-0.00004537,-0.00077219,- 0.00062202,0.00073139,-0.00253458,-0.00184678,-0.00009626,0.00168566,- 0.00018139,0.00068199,-0.00034013,0.00010836,0.00086143,0.00070350,0.0 0285530,-0.01894231,-0.00866939,-0.00385843,-0.00095983,-0.00217977,-0 .00183218,-0.00303810,0.00094728,0.00104557,0.00169512,0.00028973,0.00 038813,0.00024764,-0.00012774,0.00000242,-0.00005166,-0.00005307,0.000 01038,0.00002246,0.00000526,0.00000201,-0.00000109,-0.00000366,-0.0000 1404,0.00003056,-0.00004890,-0.00000046,-0.00011337,0.00011943,0.00038 903,0.00004829,0.00039299,-0.00029792,-0.00012334,0.00002916,0.0000237 6,0.00004304,-0.00001428,0.00011231,0.00003279,0.00003604,0.00016622,- 0.00005866,0.00005632,0.00013193,0.00022115,0.00037303,0.00031065,0.00 018694,-0.00013506,-0.00019104,-0.00022810,-0.00008275,0.00005031,0.00 008482,0.00002065,-0.00000169,-0.00002127,-0.00001769,-0.00001941,-0.0 0017097,-0.00001860,-0.00003537,-0.00000863,0.00000559,-0.00000691,-0. 00000110,-0.00002020,-0.00006740,-0.00000957,0.00004301,0.00008274,-0. 00005547,-0.00005544,-0.00003517,0.00007988,0.00005962,-0.00001265,0.0 0001103,0.00000214,-0.00000605,0.00000737,0.00000909,0.00032289,-0.000 36467,-0.00048828,-0.00017152,-0.00036936,-0.00036692,-0.00000475,-0.0 0000216,-0.00004302,-0.00002421,0.00000981,-0.00000144,-0.00002478,-0. 00000475,-0.00000641,-0.00015773,0.00002849,0.00006270,-0.00498025,0.0 6481460,0.07204835,-0.23605465,0.01681099,0.12089369,0.00548022,-0.002 62856,-0.00135975,-0.00010457,-0.00026955,-0.00027638,0.00041958,-0.00 011882,0.00026478,-0.00001657,0.00021602,0.00001880,-0.00002756,-0.000 07545,0.00000898,0.00002393,-0.00000052,0.00004509,0.00012725,-0.00011 786,0.00013621,0.00014588,0.00041991,-0.00026958,0.00043355,0.00099217 ,-0.00042023,0.00016025,0.00029329,-0.00070163,-0.00367471,-0.00120665 ,-0.00523661,-0.02125903,0.00308987,0.01434974,0.00114035,-0.00034777, 0.00040694,-0.00309544,-0.00149492,0.00130125,0.00304859,-0.00003698,0 .00031743,0.00102338,0.00013808,0.00008112,0.00006632,0.00011956,-0.00 005836,-0.00000400,-0.00000835,0.00004319,0.00005048,-0.00001048,0.000 01583,-0.00004215,0.00007070,-0.00008632,-0.00020458,-0.00016064,0.000 19521,0.00062617,-0.00066456,0.00203640,-0.00104689,-0.00014063,-0.000 29415,0.00005104,0.00004667,-0.00003764,0.00006674,0.00011121,-0.00004 748,-0.00004575,-0.00004851,0.00006677,0.00004527,-0.00006306,0.000049 36,-0.00000032,-0.00001029,-0.00001205,-0.00006382,-0.00006591,-0.0000 1625,0.00005373,-0.00003212,-0.00005575,0.00000399,0.00000029,-0.00001 013,-0.00001002,0.00001473,0.00002201,0.00001106,0.00000773,-0.0000168 6,-0.00000621,0.00000213,0.00000221,-0.00001927,0.00008044,0.00006382, 0.00000345,-0.00005883,-0.00002382,0.00001098,0.00008294,0.00004884,-0 .00000414,0.00001179,-0.00000255,0.00000005,0.00000773,0.00000732,-0.0 0001959,-0.00000375,0.00000442,-0.00003269,0.00010157,-0.00000362,0.00 000323,-0.00000191,0.00001628,0.00000189,-0.00002957,-0.00001652,0.000 01085,0.00000471,0.00001583,-0.00005356,-0.00002401,-0.00016196,-0.002 60446,0.00104781,0.00178804,0.25538175,0.01835341,-0.04857590,-0.01285 296,-0.01953775,-0.00034785,0.01179040,0.00031002,0.00109166,-0.001118 38,0.00014565,0.00002674,-0.00011956,0.00010703,-0.00016610,0.00007073 ,0.00013243,0.00007877,-0.00004691,-0.00004922,0.00003429,-0.00013575, -0.00049013,-0.00017837,-0.00010370,-0.00083381,-0.00054143,0.00041163 ,0.00144975,-0.00061342,0.00272023,0.00025590,-0.00013523,-0.00028153, -0.00178039,0.00043754,-0.00106195,-0.00916664,-0.00116041,0.00513337, -0.00016013,0.00031305,0.00056352,0.00159841,0.00093874,-0.00044408,-0 .00082957,-0.00086057,0.00047189,-0.00078002,-0.00020177,-0.00008012,0 .00002666,-0.00007011,0.00007555,-0.00001153,0.00000043,-0.00003056,-0 .00002037,0.00000614,-0.00001164,0.00003659,-0.00002271,0.00003043,0.0 0004706,0.00008205,-0.00006698,-0.00027763,0.00015096,0.00048567,-0.00 025506,-0.00016967,-0.00006443,-0.00002434,-0.00002554,-0.00000743,-0. 00005480,-0.00004358,-0.00001688,-0.00002359,0.00000536,0.00001017,0.0 0004030,-0.00008263,-0.00002524,-0.00031726,-0.00010699,-0.00010751,0. 00009285,0.00018350,0.00005005,-0.00002526,-0.00002477,0.00001085,0.00 002228,0.00001121,-0.00000862,0.00001245,0.00005097,0.00002911,0.00002 229,0.00001201,-0.00001266,0.00000181,0.00000381,-0.00000084,0.0000426 4,-0.00001563,-0.00002609,-0.00005129,0.00004374,0.00004227,0.00001331 ,-0.00006860,-0.00006112,0.00000848,-0.00000793,-0.00000080,0.00000444 ,-0.00000536,-0.00000891,0.00007184,0.00002678,0.00023300,0.00013287,- 0.00035759,0.00009595,-0.00001416,0.00000803,-0.00002145,0.00000535,0. 00001208,0.00000255,0.00000041,0.00000283,0.00000566,0.00011843,0.0001 2237,0.00021167,0.02770096,-0.00312243,-0.01705252,-0.01605067,0.05326 152,0.12565304,-0.01295518,-0.12887671,0.02344967,-0.00023053,-0.01469 591,0.00039730,-0.00082701,0.00220365,0.00007324,0.00025787,-0.0004437 6,-0.00035917,-0.00009849,0.00017512,0.00000630,-0.00000264,-0.0000580 2,-0.00012812,-0.00010299,0.00018907,0.00133383,0.00041912,-0.00026736 ,0.00026477,0.00149223,-0.00090145,-0.00250492,0.00035042,-0.00299662, -0.00021754,0.00005528,-0.00087448,-0.00464668,-0.00032183,-0.00364397 ,-0.01565225,0.00097766,0.01167464,0.00011350,-0.00007919,0.00133712,- 0.00102769,0.00006711,0.00038251,-0.00042259,0.00113301,-0.00228055,0. 00057934,0.00000286,0.00020529,0.00006757,0.00009152,-0.00007651,-0.00 001067,-0.00001245,0.00003333,0.00002425,-0.00001432,0.00001715,-0.000 02718,0.00002327,-0.00003467,-0.00012792,-0.00009775,0.00017317,0.0000 6913,-0.00021062,0.00167058,-0.00082062,-0.00027295,-0.00024686,0.0000 2121,0.00002564,-0.00001798,0.00005323,0.00006336,-0.00002531,0.000078 62,-0.00001870,0.00007231,0.00010249,-0.00003209,0.00014459,-0.0000994 9,-0.00006357,-0.00002003,0.00003838,0.00010820,0.00003713,-0.00001213 ,0.00002356,0.00001897,0.00001604,-0.00000406,-0.00002435,-0.00000944, -0.00002489,0.00001213,0.00000973,0.00001089,-0.00001424,0.00000219,0. 00000057,-0.00000804,0.00002111,-0.00004112,-0.00003399,-0.00001509,0. 00003884,0.00002159,0.00000064,-0.00006089,-0.00003502,0.00000471,-0.0 0000784,0.00000083,0.00000161,-0.00000443,-0.00000549,-0.00000616,0.00 007453,0.00005341,-0.00024222,0.00047216,-0.00002414,0.00001222,-0.000 02295,0.00002281,-0.00002476,-0.00003481,0.00002404,-0.00000406,0.0000 1976,0.00000211,-0.00064054,-0.00017323,-0.00020378,0.00769702,-0.0013 1721,-0.00455093,-0.13309190,0.01132393,0.14188862\\-0.00000136,-0.000 00033,-0.00000145,0.00000400,0.00000025,0.00000296,0.00000262,0.000002 77,-0.00001676,-0.00000019,0.00000349,-0.00000007,0.00000227,0.0000011 3,-0.00000333,0.00000520,0.00000219,-0.00000176,0.00000059,0.00000497, -0.00000163,0.00000170,-0.00001218,0.00000528,-0.00000158,0.00001393,0 .00000015,0.00000065,-0.00000388,0.00000431,0.00000338,-0.00000141,0.0 0000475,-0.00000186,0.00000802,0.00000180,0.00000025,-0.00000314,-0.00 000427,-0.00000311,-0.00000152,0.00000075,-0.00000487,0.00000283,0.000 00250,-0.00000216,-0.00000021,-0.00000381,-0.00000581,-0.00000243,-0.0 0000107,-0.00000401,0.00000079,0.00000099,-0.00000520,-0.00000102,0.00 000110,-0.00000449,-0.00000206,0.00000121,-0.00000522,-0.00000203,-0.0 0000036,-0.00000077,-0.00000052,0.00000101,-0.00000479,-0.00000416,-0. 00000019,-0.00000124,-0.00000108,0.00000083,-0.00000185,-0.00000234,0. 00000211,-0.00000364,-0.00000241,0.00000270,0.00000070,-0.00000022,0.0 0000214,-0.00000443,-0.00000462,0.00000198,0.00000335,0.00000367,0.000 00131,0.00000423,-0.00000120,-0.00000088,-0.00000116,-0.00000192,0.000 00277,0.00000107,0.00000149,0.00000499,0.00000327,-0.00000114,-0.00000 022,0.00000157,-0.00000075,0.00000413,0.00000245,-0.00000061,0.0000030 9,0.00000434,-0.00000047,0.00000185,0.00000185,0.00000364,0.00000095,- 0.00000032,-0.00000051,0.00000195,0.00000156,0.00000036,0.00000230,0.0 0000268,0.00000018,0.00000018,0.00000027,-0.00000071,-0.00000040,0.000 00509,-0.00000245,-0.00000413,0.00000386,0.00000122,-0.00000187,0.0000 0354,0.00000199,-0.00000426,0.00000135,0.00000239,-0.00000461,0.000000 10,0.00000019,-0.00000398,-0.00000127,-0.00000074,-0.00000235,-0.00000 261,0.00000056,-0.00000269\\\@ IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848) Job cpu time: 0 days 3 hours 54 minutes 44.4 seconds. File lengths (MBytes): RWF= 1240 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 09 at Mon Jun 24 03:10:19 2019.