Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/385253/Gau-25093.inp" -scrdir="/scratch/webmo-13362/385253/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25094. 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; ---------------- C21H23O5N heroin ---------------- 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 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 N 10 B11 1 A10 2 D9 0 C 12 B12 10 A11 1 D10 0 C 8 B13 7 A12 6 D11 0 H 14 B14 8 A13 7 D12 0 H 14 B15 8 A14 7 D13 0 H 13 B16 14 A15 8 D14 0 H 13 B17 14 A16 8 D15 0 C 12 B18 10 A17 1 D16 0 H 19 B19 12 A18 10 D17 0 H 19 B20 12 A19 10 D18 0 H 19 B21 12 A20 10 D19 0 C 9 B22 10 A21 1 D20 0 C 23 B23 9 A22 10 D21 0 C 24 B24 23 A23 9 D22 0 C 8 B25 7 A24 6 D23 0 H 26 B26 8 A25 7 D24 0 O 6 B27 5 A26 4 D25 0 H 25 B28 26 A27 8 D26 0 O 25 B29 26 A28 8 D27 0 C 30 B30 25 A29 26 D28 0 O 31 B31 30 A30 25 D29 0 C 31 B32 30 A31 25 D30 0 H 33 B33 31 A32 30 D31 0 H 33 B34 31 A33 30 D32 0 H 33 B35 31 A34 30 D33 0 H 24 B36 23 A35 9 D34 0 H 23 B37 9 A36 10 D35 0 H 9 B38 10 A37 1 D36 0 O 5 B39 4 A38 3 D37 0 C 40 B40 5 A39 4 D38 0 O 41 B41 40 A40 5 D39 0 C 41 B42 40 A41 5 D40 0 H 43 B43 41 A42 40 D41 0 H 43 B44 41 A43 40 D42 0 H 43 B45 41 A44 40 D43 0 H 4 B46 3 A45 2 D44 0 H 3 B47 2 A46 7 D45 0 H 1 B48 2 A47 3 D46 0 H 1 B49 2 A48 3 D47 0 Variables: B1 1.51021 B2 1.34292 B3 1.34412 B4 1.34753 B5 1.34564 B6 1.33459 B7 1.50923 B8 1.5283 B9 1.54789 B10 1.11765 B11 1.46798 B12 1.44949 B13 1.54089 B14 1.11589 B15 1.11497 B16 1.11673 B17 1.11607 B18 1.45583 B19 1.11457 B20 1.11521 B21 1.11491 B22 1.50807 B23 1.34052 B24 1.51071 B25 1.55067 B26 1.11795 B27 1.36053 B28 1.11883 B29 1.41879 B30 1.3643 B31 1.21008 B32 1.51489 B33 1.11375 B34 1.11382 B35 1.11384 B36 1.10321 B37 1.10285 B38 1.11559 B39 1.36657 B40 1.36405 B41 1.21056 B42 1.51468 B43 1.11422 B44 1.11424 B45 1.114 B46 1.10387 B47 1.10378 B48 1.11536 B49 1.11558 A1 122.49699 A2 120.66418 A3 122.28517 A4 116.60754 A5 120.68259 A6 109.95104 A7 104.31146 A8 111.81202 A9 108.68047 A10 105.85048 A11 113.50706 A12 112.45146 A13 109.83619 A14 110.98204 A15 108.56642 A16 111.44881 A17 112.12447 A18 110.49713 A19 111.27215 A20 110.67867 A21 114.40159 A22 120.72386 A23 121.24807 A24 97.83241 A25 113.20016 A26 126.60016 A27 106.7625 A28 109.61615 A29 117.58153 A30 125.08201 A31 110.17856 A32 110.48074 A33 110.28175 A34 110.48373 A35 119.60606 A36 119.03349 A37 110.69978 A38 121.86738 A39 114.76119 A40 124.96771 A41 110.23892 A42 110.49635 A43 110.4149 A44 110.285 A45 118.85689 A46 119.57816 A47 107.11886 A48 110.11198 D1 172.62699 D2 -1.48943 D3 2.68582 D4 0.04613 D5 -179.89073 D6 141.02811 D7 179.9929 D8 154.02971 D9 -87.98372 D10 129.72086 D11 -99.14796 D12 18.48831 D13 135.61585 D14 168.47804 D15 -74.66126 D16 -102.50683 D17 173.62007 D18 -66.02305 D19 55.3949 D20 52.03014 D21 -155.4309 D22 -4.54925 D23 18.14534 D24 -141.79811 D25 -175.15485 D26 88.30663 D27 -155.1411 D28 -162.01344 D29 0.95624 D30 -179.08904 D31 -58.6528 D32 62.04316 D33 -178.17068 D34 179.4216 D35 23.81737 D36 171.93571 D37 -176.42503 D38 -94.75099 D39 2.09781 D40 -177.74816 D41 178.95847 D42 -61.30777 D43 59.39144 D44 -178.11516 D45 -179.55697 D46 -60.21209 D47 55.06593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5102 estimate D2E/DX2 ! ! R2 R(1,10) 1.5479 estimate D2E/DX2 ! ! R3 R(1,49) 1.1154 estimate D2E/DX2 ! ! R4 R(1,50) 1.1156 estimate D2E/DX2 ! ! R5 R(2,3) 1.3429 estimate D2E/DX2 ! ! R6 R(2,7) 1.339 estimate D2E/DX2 ! ! R7 R(3,4) 1.3441 estimate D2E/DX2 ! ! R8 R(3,48) 1.1038 estimate D2E/DX2 ! ! R9 R(4,5) 1.3475 estimate D2E/DX2 ! ! R10 R(4,47) 1.1039 estimate D2E/DX2 ! ! R11 R(5,6) 1.3456 estimate D2E/DX2 ! ! R12 R(5,40) 1.3666 estimate D2E/DX2 ! ! R13 R(6,7) 1.3346 estimate D2E/DX2 ! ! R14 R(6,28) 1.3605 estimate D2E/DX2 ! ! R15 R(7,8) 1.5092 estimate D2E/DX2 ! ! R16 R(8,9) 1.5283 estimate D2E/DX2 ! ! R17 R(8,14) 1.5409 estimate D2E/DX2 ! ! R18 R(8,26) 1.5507 estimate D2E/DX2 ! ! R19 R(9,10) 1.5514 estimate D2E/DX2 ! ! R20 R(9,23) 1.5081 estimate D2E/DX2 ! ! R21 R(9,39) 1.1156 estimate D2E/DX2 ! ! R22 R(10,11) 1.1177 estimate D2E/DX2 ! ! R23 R(10,12) 1.468 estimate D2E/DX2 ! ! R24 R(12,13) 1.4495 estimate D2E/DX2 ! ! R25 R(12,19) 1.4558 estimate D2E/DX2 ! ! R26 R(13,14) 1.5369 estimate D2E/DX2 ! ! R27 R(13,17) 1.1167 estimate D2E/DX2 ! ! R28 R(13,18) 1.1161 estimate D2E/DX2 ! ! R29 R(14,15) 1.1159 estimate D2E/DX2 ! ! R30 R(14,16) 1.115 estimate D2E/DX2 ! ! R31 R(19,20) 1.1146 estimate D2E/DX2 ! ! R32 R(19,21) 1.1152 estimate D2E/DX2 ! ! R33 R(19,22) 1.1149 estimate D2E/DX2 ! ! R34 R(23,24) 1.3405 estimate D2E/DX2 ! ! R35 R(23,38) 1.1028 estimate D2E/DX2 ! ! R36 R(24,25) 1.5107 estimate D2E/DX2 ! ! R37 R(24,37) 1.1032 estimate D2E/DX2 ! ! R38 R(25,26) 1.5468 estimate D2E/DX2 ! ! R39 R(25,29) 1.1188 estimate D2E/DX2 ! ! R40 R(25,30) 1.4188 estimate D2E/DX2 ! ! R41 R(26,27) 1.118 estimate D2E/DX2 ! ! R42 R(26,28) 1.4295 estimate D2E/DX2 ! ! R43 R(30,31) 1.3643 estimate D2E/DX2 ! ! R44 R(31,32) 1.2101 estimate D2E/DX2 ! ! R45 R(31,33) 1.5149 estimate D2E/DX2 ! ! R46 R(33,34) 1.1137 estimate D2E/DX2 ! ! R47 R(33,35) 1.1138 estimate D2E/DX2 ! ! R48 R(33,36) 1.1138 estimate D2E/DX2 ! ! R49 R(40,41) 1.3641 estimate D2E/DX2 ! ! R50 R(41,42) 1.2106 estimate D2E/DX2 ! ! R51 R(41,43) 1.5147 estimate D2E/DX2 ! ! R52 R(43,44) 1.1142 estimate D2E/DX2 ! ! R53 R(43,45) 1.1142 estimate D2E/DX2 ! ! R54 R(43,46) 1.114 estimate D2E/DX2 ! ! A1 A(2,1,10) 111.812 estimate D2E/DX2 ! ! A2 A(2,1,49) 107.1189 estimate D2E/DX2 ! ! A3 A(2,1,50) 110.112 estimate D2E/DX2 ! ! A4 A(10,1,49) 109.3607 estimate D2E/DX2 ! ! A5 A(10,1,50) 111.7999 estimate D2E/DX2 ! ! A6 A(49,1,50) 106.3792 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.497 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.6168 estimate D2E/DX2 ! ! A9 A(3,2,7) 116.6991 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.6642 estimate D2E/DX2 ! ! A11 A(2,3,48) 119.5782 estimate D2E/DX2 ! ! A12 A(4,3,48) 119.6958 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.2852 estimate D2E/DX2 ! ! A14 A(3,4,47) 118.8569 estimate D2E/DX2 ! ! A15 A(5,4,47) 118.774 estimate D2E/DX2 ! ! A16 A(4,5,6) 116.6075 estimate D2E/DX2 ! ! A17 A(4,5,40) 121.8674 estimate D2E/DX2 ! ! A18 A(6,5,40) 121.5189 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.6826 estimate D2E/DX2 ! ! A20 A(5,6,28) 126.6002 estimate D2E/DX2 ! ! A21 A(7,6,28) 112.567 estimate D2E/DX2 ! ! A22 A(2,7,6) 122.8497 estimate D2E/DX2 ! ! A23 A(2,7,8) 127.0434 estimate D2E/DX2 ! ! A24 A(6,7,8) 109.951 estimate D2E/DX2 ! ! A25 A(7,8,9) 104.3115 estimate D2E/DX2 ! ! A26 A(7,8,14) 112.4515 estimate D2E/DX2 ! ! A27 A(7,8,26) 97.8324 estimate D2E/DX2 ! ! A28 A(9,8,14) 110.5468 estimate D2E/DX2 ! ! A29 A(9,8,26) 119.175 estimate D2E/DX2 ! ! A30 A(14,8,26) 111.5795 estimate D2E/DX2 ! ! A31 A(8,9,10) 106.2877 estimate D2E/DX2 ! ! A32 A(8,9,23) 108.4602 estimate D2E/DX2 ! ! A33 A(8,9,39) 110.8394 estimate D2E/DX2 ! ! A34 A(10,9,23) 114.4016 estimate D2E/DX2 ! ! A35 A(10,9,39) 110.6998 estimate D2E/DX2 ! ! A36 A(23,9,39) 106.1824 estimate D2E/DX2 ! ! A37 A(1,10,9) 111.6688 estimate D2E/DX2 ! ! A38 A(1,10,11) 108.6805 estimate D2E/DX2 ! ! A39 A(1,10,12) 105.8505 estimate D2E/DX2 ! ! A40 A(9,10,11) 106.8712 estimate D2E/DX2 ! ! A41 A(9,10,12) 113.8175 estimate D2E/DX2 ! ! A42 A(11,10,12) 109.8867 estimate D2E/DX2 ! ! A43 A(10,12,13) 113.5071 estimate D2E/DX2 ! ! A44 A(10,12,19) 112.1245 estimate D2E/DX2 ! ! A45 A(13,12,19) 111.7227 estimate D2E/DX2 ! ! A46 A(12,13,14) 109.9195 estimate D2E/DX2 ! ! A47 A(12,13,17) 109.9529 estimate D2E/DX2 ! ! A48 A(12,13,18) 110.48 estimate D2E/DX2 ! ! A49 A(14,13,17) 108.5664 estimate D2E/DX2 ! ! A50 A(14,13,18) 111.4488 estimate D2E/DX2 ! ! A51 A(17,13,18) 106.3924 estimate D2E/DX2 ! ! A52 A(8,14,13) 112.4554 estimate D2E/DX2 ! ! A53 A(8,14,15) 109.8362 estimate D2E/DX2 ! ! A54 A(8,14,16) 110.982 estimate D2E/DX2 ! ! A55 A(13,14,15) 110.4062 estimate D2E/DX2 ! ! A56 A(13,14,16) 106.7417 estimate D2E/DX2 ! ! A57 A(15,14,16) 106.1988 estimate D2E/DX2 ! ! A58 A(12,19,20) 110.4971 estimate D2E/DX2 ! ! A59 A(12,19,21) 111.2722 estimate D2E/DX2 ! ! A60 A(12,19,22) 110.6787 estimate D2E/DX2 ! ! A61 A(20,19,21) 108.3064 estimate D2E/DX2 ! ! A62 A(20,19,22) 106.9062 estimate D2E/DX2 ! ! A63 A(21,19,22) 109.0475 estimate D2E/DX2 ! ! A64 A(9,23,24) 120.7239 estimate D2E/DX2 ! ! A65 A(9,23,38) 119.0335 estimate D2E/DX2 ! ! A66 A(24,23,38) 120.2384 estimate D2E/DX2 ! ! A67 A(23,24,25) 121.2481 estimate D2E/DX2 ! ! A68 A(23,24,37) 119.6061 estimate D2E/DX2 ! ! A69 A(25,24,37) 119.0289 estimate D2E/DX2 ! ! A70 A(24,25,26) 113.74 estimate D2E/DX2 ! ! A71 A(24,25,29) 105.2434 estimate D2E/DX2 ! ! A72 A(24,25,30) 113.1804 estimate D2E/DX2 ! ! A73 A(26,25,29) 106.7625 estimate D2E/DX2 ! ! A74 A(26,25,30) 109.6162 estimate D2E/DX2 ! ! A75 A(29,25,30) 107.8398 estimate D2E/DX2 ! ! A76 A(8,26,25) 111.9627 estimate D2E/DX2 ! ! A77 A(8,26,27) 113.2002 estimate D2E/DX2 ! ! A78 A(8,26,28) 105.8694 estimate D2E/DX2 ! ! A79 A(25,26,27) 107.1413 estimate D2E/DX2 ! ! A80 A(25,26,28) 112.1287 estimate D2E/DX2 ! ! A81 A(27,26,28) 106.4901 estimate D2E/DX2 ! ! A82 A(6,28,26) 106.6015 estimate D2E/DX2 ! ! A83 A(25,30,31) 117.5815 estimate D2E/DX2 ! ! A84 A(30,31,32) 125.082 estimate D2E/DX2 ! ! A85 A(30,31,33) 110.1786 estimate D2E/DX2 ! ! A86 A(32,31,33) 124.7394 estimate D2E/DX2 ! ! A87 A(31,33,34) 110.4807 estimate D2E/DX2 ! ! A88 A(31,33,35) 110.2818 estimate D2E/DX2 ! ! A89 A(31,33,36) 110.4837 estimate D2E/DX2 ! ! A90 A(34,33,35) 109.1037 estimate D2E/DX2 ! ! A91 A(34,33,36) 108.0548 estimate D2E/DX2 ! ! A92 A(35,33,36) 108.3729 estimate D2E/DX2 ! ! A93 A(5,40,41) 114.7612 estimate D2E/DX2 ! ! A94 A(40,41,42) 124.9677 estimate D2E/DX2 ! ! A95 A(40,41,43) 110.2389 estimate D2E/DX2 ! ! A96 A(42,41,43) 124.7932 estimate D2E/DX2 ! ! A97 A(41,43,44) 110.4963 estimate D2E/DX2 ! ! A98 A(41,43,45) 110.4149 estimate D2E/DX2 ! ! A99 A(41,43,46) 110.285 estimate D2E/DX2 ! ! A100 A(44,43,45) 108.2556 estimate D2E/DX2 ! ! A101 A(44,43,46) 108.1886 estimate D2E/DX2 ! ! A102 A(45,43,46) 109.1389 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 179.9929 estimate D2E/DX2 ! ! D2 D(10,1,2,7) -5.1438 estimate D2E/DX2 ! ! D3 D(49,1,2,3) -60.2121 estimate D2E/DX2 ! ! D4 D(49,1,2,7) 114.6512 estimate D2E/DX2 ! ! D5 D(50,1,2,3) 55.0659 estimate D2E/DX2 ! ! D6 D(50,1,2,7) -130.0708 estimate D2E/DX2 ! ! D7 D(2,1,10,9) 36.3848 estimate D2E/DX2 ! ! D8 D(2,1,10,11) 154.0297 estimate D2E/DX2 ! ! D9 D(2,1,10,12) -87.9837 estimate D2E/DX2 ! ! D10 D(49,1,10,9) -82.0844 estimate D2E/DX2 ! ! D11 D(49,1,10,11) 35.5605 estimate D2E/DX2 ! ! D12 D(49,1,10,12) 153.547 estimate D2E/DX2 ! ! D13 D(50,1,10,9) 160.3696 estimate D2E/DX2 ! ! D14 D(50,1,10,11) -81.9855 estimate D2E/DX2 ! ! D15 D(50,1,10,12) 36.001 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 172.627 estimate D2E/DX2 ! ! D17 D(1,2,3,48) -4.5047 estimate D2E/DX2 ! ! D18 D(7,2,3,4) -2.4253 estimate D2E/DX2 ! ! D19 D(7,2,3,48) -179.557 estimate D2E/DX2 ! ! D20 D(1,2,7,6) -169.9065 estimate D2E/DX2 ! ! D21 D(1,2,7,8) 5.0894 estimate D2E/DX2 ! ! D22 D(3,2,7,6) 5.2448 estimate D2E/DX2 ! ! D23 D(3,2,7,8) -179.7593 estimate D2E/DX2 ! ! D24 D(2,3,4,5) -1.4894 estimate D2E/DX2 ! ! D25 D(2,3,4,47) -178.1152 estimate D2E/DX2 ! ! D26 D(48,3,4,5) 175.6389 estimate D2E/DX2 ! ! D27 D(48,3,4,47) -0.9869 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 2.6858 estimate D2E/DX2 ! ! D29 D(3,4,5,40) -176.425 estimate D2E/DX2 ! ! D30 D(47,4,5,6) 179.3142 estimate D2E/DX2 ! ! D31 D(47,4,5,40) 0.2034 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 0.0461 estimate D2E/DX2 ! ! D33 D(4,5,6,28) -175.1549 estimate D2E/DX2 ! ! D34 D(40,5,6,7) 179.1603 estimate D2E/DX2 ! ! D35 D(40,5,6,28) 3.9593 estimate D2E/DX2 ! ! D36 D(4,5,40,41) -94.751 estimate D2E/DX2 ! ! D37 D(6,5,40,41) 86.1816 estimate D2E/DX2 ! ! D38 D(5,6,7,2) -4.1384 estimate D2E/DX2 ! ! D39 D(5,6,7,8) -179.8907 estimate D2E/DX2 ! ! D40 D(28,6,7,2) 171.6906 estimate D2E/DX2 ! ! D41 D(28,6,7,8) -4.0617 estimate D2E/DX2 ! ! D42 D(5,6,28,26) 161.7046 estimate D2E/DX2 ! ! D43 D(7,6,28,26) -13.8267 estimate D2E/DX2 ! ! D44 D(2,7,8,9) -34.5007 estimate D2E/DX2 ! ! D45 D(2,7,8,14) 85.3233 estimate D2E/DX2 ! ! D46 D(2,7,8,26) -157.3834 estimate D2E/DX2 ! ! D47 D(6,7,8,9) 141.0281 estimate D2E/DX2 ! ! D48 D(6,7,8,14) -99.148 estimate D2E/DX2 ! ! D49 D(6,7,8,26) 18.1453 estimate D2E/DX2 ! ! D50 D(7,8,9,10) 61.7259 estimate D2E/DX2 ! ! D51 D(7,8,9,23) -61.7297 estimate D2E/DX2 ! ! D52 D(7,8,9,39) -177.9262 estimate D2E/DX2 ! ! D53 D(14,8,9,10) -59.3737 estimate D2E/DX2 ! ! D54 D(14,8,9,23) 177.1707 estimate D2E/DX2 ! ! D55 D(14,8,9,39) 60.9742 estimate D2E/DX2 ! ! D56 D(26,8,9,10) 169.3942 estimate D2E/DX2 ! ! D57 D(26,8,9,23) 45.9385 estimate D2E/DX2 ! ! D58 D(26,8,9,39) -70.2579 estimate D2E/DX2 ! ! D59 D(7,8,14,13) -104.8904 estimate D2E/DX2 ! ! D60 D(7,8,14,15) 18.4883 estimate D2E/DX2 ! ! D61 D(7,8,14,16) 135.6158 estimate D2E/DX2 ! ! D62 D(9,8,14,13) 11.2466 estimate D2E/DX2 ! ! D63 D(9,8,14,15) 134.6253 estimate D2E/DX2 ! ! D64 D(9,8,14,16) -108.2472 estimate D2E/DX2 ! ! D65 D(26,8,14,13) 146.3256 estimate D2E/DX2 ! ! D66 D(26,8,14,15) -90.2957 estimate D2E/DX2 ! ! D67 D(26,8,14,16) 26.8318 estimate D2E/DX2 ! ! D68 D(7,8,26,25) 96.9639 estimate D2E/DX2 ! ! D69 D(7,8,26,27) -141.7981 estimate D2E/DX2 ! ! D70 D(7,8,26,28) -25.5089 estimate D2E/DX2 ! ! D71 D(9,8,26,25) -14.2946 estimate D2E/DX2 ! ! D72 D(9,8,26,27) 106.9434 estimate D2E/DX2 ! ! D73 D(9,8,26,28) -136.7674 estimate D2E/DX2 ! ! D74 D(14,8,26,25) -145.0693 estimate D2E/DX2 ! ! D75 D(14,8,26,27) -23.8313 estimate D2E/DX2 ! ! D76 D(14,8,26,28) 92.458 estimate D2E/DX2 ! ! D77 D(8,9,10,1) -67.6261 estimate D2E/DX2 ! ! D78 D(8,9,10,11) 173.6465 estimate D2E/DX2 ! ! D79 D(8,9,10,12) 52.1518 estimate D2E/DX2 ! ! D80 D(23,9,10,1) 52.0301 estimate D2E/DX2 ! ! D81 D(23,9,10,11) -66.6972 estimate D2E/DX2 ! ! D82 D(23,9,10,12) 171.808 estimate D2E/DX2 ! ! D83 D(39,9,10,1) 171.9357 estimate D2E/DX2 ! ! D84 D(39,9,10,11) 53.2084 estimate D2E/DX2 ! ! D85 D(39,9,10,12) -68.2864 estimate D2E/DX2 ! ! D86 D(8,9,23,24) -36.9988 estimate D2E/DX2 ! ! D87 D(8,9,23,38) 142.2495 estimate D2E/DX2 ! ! D88 D(10,9,23,24) -155.4309 estimate D2E/DX2 ! ! D89 D(10,9,23,38) 23.8174 estimate D2E/DX2 ! ! D90 D(39,9,23,24) 82.1707 estimate D2E/DX2 ! ! D91 D(39,9,23,38) -98.5811 estimate D2E/DX2 ! ! D92 D(1,10,12,13) 129.7209 estimate D2E/DX2 ! ! D93 D(1,10,12,19) -102.5068 estimate D2E/DX2 ! ! D94 D(9,10,12,13) 6.7033 estimate D2E/DX2 ! ! D95 D(9,10,12,19) 134.4756 estimate D2E/DX2 ! ! D96 D(11,10,12,13) -113.1004 estimate D2E/DX2 ! ! D97 D(11,10,12,19) 14.6719 estimate D2E/DX2 ! ! D98 D(10,12,13,14) -57.9347 estimate D2E/DX2 ! ! D99 D(10,12,13,17) -177.3969 estimate D2E/DX2 ! ! D100 D(10,12,13,18) 65.4684 estimate D2E/DX2 ! ! D101 D(19,12,13,14) 174.0851 estimate D2E/DX2 ! ! D102 D(19,12,13,17) 54.6228 estimate D2E/DX2 ! ! D103 D(19,12,13,18) -62.5119 estimate D2E/DX2 ! ! D104 D(10,12,19,20) 173.6201 estimate D2E/DX2 ! ! D105 D(10,12,19,21) -66.023 estimate D2E/DX2 ! ! D106 D(10,12,19,22) 55.3949 estimate D2E/DX2 ! ! D107 D(13,12,19,20) -57.6645 estimate D2E/DX2 ! ! D108 D(13,12,19,21) 62.6924 estimate D2E/DX2 ! ! D109 D(13,12,19,22) -175.8896 estimate D2E/DX2 ! ! D110 D(12,13,14,8) 48.1728 estimate D2E/DX2 ! ! D111 D(12,13,14,15) -74.887 estimate D2E/DX2 ! ! D112 D(12,13,14,16) 170.1058 estimate D2E/DX2 ! ! D113 D(17,13,14,8) 168.478 estimate D2E/DX2 ! ! D114 D(17,13,14,15) 45.4182 estimate D2E/DX2 ! ! D115 D(17,13,14,16) -69.589 estimate D2E/DX2 ! ! D116 D(18,13,14,8) -74.6613 estimate D2E/DX2 ! ! D117 D(18,13,14,15) 162.2789 estimate D2E/DX2 ! ! D118 D(18,13,14,16) 47.2717 estimate D2E/DX2 ! ! D119 D(9,23,24,25) -4.5493 estimate D2E/DX2 ! ! D120 D(9,23,24,37) 179.4216 estimate D2E/DX2 ! ! D121 D(38,23,24,25) 176.2115 estimate D2E/DX2 ! ! D122 D(38,23,24,37) 0.1824 estimate D2E/DX2 ! ! D123 D(23,24,25,26) 39.4033 estimate D2E/DX2 ! ! D124 D(23,24,25,29) -77.1099 estimate D2E/DX2 ! ! D125 D(23,24,25,30) 165.3675 estimate D2E/DX2 ! ! D126 D(37,24,25,26) -144.5451 estimate D2E/DX2 ! ! D127 D(37,24,25,29) 98.9417 estimate D2E/DX2 ! ! D128 D(37,24,25,30) -18.5809 estimate D2E/DX2 ! ! D129 D(24,25,26,8) -27.3159 estimate D2E/DX2 ! ! D130 D(24,25,26,27) -151.9892 estimate D2E/DX2 ! ! D131 D(24,25,26,28) 91.5181 estimate D2E/DX2 ! ! D132 D(29,25,26,8) 88.3066 estimate D2E/DX2 ! ! D133 D(29,25,26,27) -36.3667 estimate D2E/DX2 ! ! D134 D(29,25,26,28) -152.8594 estimate D2E/DX2 ! ! D135 D(30,25,26,8) -155.1411 estimate D2E/DX2 ! ! D136 D(30,25,26,27) 80.1856 estimate D2E/DX2 ! ! D137 D(30,25,26,28) -36.3071 estimate D2E/DX2 ! ! D138 D(24,25,30,31) 69.8503 estimate D2E/DX2 ! ! D139 D(26,25,30,31) -162.0134 estimate D2E/DX2 ! ! D140 D(29,25,30,31) -46.1428 estimate D2E/DX2 ! ! D141 D(8,26,28,6) 25.2191 estimate D2E/DX2 ! ! D142 D(25,26,28,6) -97.1478 estimate D2E/DX2 ! ! D143 D(27,26,28,6) 145.968 estimate D2E/DX2 ! ! D144 D(25,30,31,32) 0.9562 estimate D2E/DX2 ! ! D145 D(25,30,31,33) -179.089 estimate D2E/DX2 ! ! D146 D(30,31,33,34) -58.6528 estimate D2E/DX2 ! ! D147 D(30,31,33,35) 62.0432 estimate D2E/DX2 ! ! D148 D(30,31,33,36) -178.1707 estimate D2E/DX2 ! ! D149 D(32,31,33,34) 121.3021 estimate D2E/DX2 ! ! D150 D(32,31,33,35) -118.0019 estimate D2E/DX2 ! ! D151 D(32,31,33,36) 1.7842 estimate D2E/DX2 ! ! D152 D(5,40,41,42) 2.0978 estimate D2E/DX2 ! ! D153 D(5,40,41,43) -177.7482 estimate D2E/DX2 ! ! D154 D(40,41,43,44) 178.9585 estimate D2E/DX2 ! ! D155 D(40,41,43,45) -61.3078 estimate D2E/DX2 ! ! D156 D(40,41,43,46) 59.3914 estimate D2E/DX2 ! ! D157 D(42,41,43,44) -0.8878 estimate D2E/DX2 ! ! D158 D(42,41,43,45) 118.8459 estimate D2E/DX2 ! ! D159 D(42,41,43,46) -120.4549 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 300 maximum allowed number of steps= 300. 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 1.510210 3 6 0 1.132647 0.000000 2.231702 4 6 0 1.094794 0.148369 3.567067 5 6 0 -0.059090 0.331719 4.238464 6 6 0 -1.190676 0.304320 3.510785 7 6 0 -1.147678 0.103168 2.192139 8 6 0 -2.545189 0.121501 1.622570 9 6 0 -2.400304 0.854989 0.289636 10 6 0 -1.437074 -0.000178 -0.575138 11 1 0 -1.415801 0.463466 -1.591861 12 7 0 -1.827601 -1.411512 -0.677987 13 6 0 -3.116669 -1.699663 -0.081092 14 6 0 -3.109261 -1.295315 1.401686 15 1 0 -2.526656 -2.032859 2.003195 16 1 0 -4.163062 -1.365687 1.759047 17 1 0 -3.332852 -2.793077 -0.150401 18 1 0 -3.931022 -1.181451 -0.641359 19 6 0 -1.744354 -1.905229 -2.045016 20 1 0 -1.934034 -3.003109 -2.075687 21 1 0 -2.491133 -1.402216 -2.703042 22 1 0 -0.723296 -1.740852 -2.461484 23 6 0 -1.912914 2.255193 0.565605 24 6 0 -2.340512 2.929433 1.642429 25 6 0 -3.396512 2.355774 2.557869 26 6 0 -3.246530 0.836422 2.806460 27 1 0 -4.267788 0.435193 3.020609 28 8 0 -2.450156 0.555541 3.959831 29 1 0 -4.364993 2.500123 2.016584 30 8 0 -3.487480 3.034987 3.800185 31 6 0 -3.991528 4.302730 3.791577 32 8 0 -4.383173 4.888800 2.807994 33 6 0 -3.992217 4.874337 5.194483 34 1 0 -4.598027 4.234495 5.875684 35 1 0 -2.951280 4.939445 5.585374 36 1 0 -4.433336 5.897097 5.198439 37 1 0 -1.964581 3.949202 1.831681 38 1 0 -1.187346 2.715375 -0.125813 39 1 0 -3.390215 0.963791 -0.213131 40 8 0 -0.081942 0.553176 5.586775 41 6 0 -0.271634 -0.563995 6.346103 42 8 0 -0.377527 -1.688746 5.911162 43 6 0 -0.334804 -0.195404 7.813892 44 1 0 -0.508481 -1.102719 8.436867 45 1 0 0.622697 0.272888 8.138584 46 1 0 -1.170797 0.517649 7.997404 47 1 0 2.045578 0.175472 4.127253 48 1 0 2.106315 -0.075394 1.717287 49 1 0 0.529551 0.925100 -0.328311 50 1 0 0.599866 -0.858800 -0.383600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510210 0.000000 3 C 2.502675 1.342922 0.000000 4 C 3.734241 2.334790 1.344115 0.000000 5 C 4.251836 2.748982 2.357407 1.347531 0.000000 6 C 3.719668 2.347897 2.669549 2.291475 1.345643 7 C 2.476546 1.338968 2.283001 2.630808 2.329100 8 C 3.020841 2.550564 3.729917 4.126895 3.614939 9 C 2.564440 2.825290 4.121209 4.843198 4.620426 10 C 1.547891 2.532560 3.805498 4.856983 5.017945 11 H 2.180210 3.441241 4.618335 5.746034 5.987547 12 N 2.406691 3.181305 4.384259 5.384617 5.507993 13 C 3.550923 3.890337 5.127822 5.870324 5.668674 14 C 3.648297 3.370033 4.512266 4.944408 4.471923 15 H 3.811731 3.280174 4.192281 4.507588 4.083692 16 H 4.721275 4.388406 5.489357 5.762495 5.086382 17 H 4.351069 4.654763 5.780690 6.486581 6.304286 18 H 4.154528 4.634437 5.940627 6.688654 6.410477 19 C 3.294656 4.394576 5.495211 6.616154 6.879402 20 H 4.131298 5.061404 6.080854 7.137666 7.382750 21 H 3.934258 5.091507 6.280898 7.387655 7.556843 22 H 3.100423 4.396371 5.338640 6.574042 7.044574 23 C 3.010822 3.104419 4.139712 4.742762 4.541620 24 C 4.093549 3.751940 4.581665 4.820775 4.323471 25 C 4.860932 4.264218 5.115598 5.105188 4.249657 26 C 4.372159 3.594415 4.495235 4.460833 3.530600 27 H 5.246665 4.548045 5.475077 5.397978 4.382581 28 O 4.689579 3.508922 4.016408 3.589808 2.417629 29 H 5.419446 5.055709 6.043255 6.143615 5.308439 30 O 5.984569 5.159229 5.746029 5.420713 4.387892 31 C 6.987263 6.296858 6.870507 6.571133 5.606488 32 O 7.141246 6.693042 7.393020 7.283954 6.442897 33 C 8.165759 7.298687 7.668211 7.131685 6.084311 34 H 8.578838 7.624314 8.003135 7.377963 6.205972 35 H 8.019013 7.050896 7.233512 6.587767 5.604468 36 H 9.025187 8.248228 8.634666 8.140606 7.143459 37 H 4.776068 4.422569 5.034782 5.178577 4.744437 38 H 2.966291 3.385206 4.279428 5.043316 5.099185 39 H 3.530988 3.923309 5.230906 5.922002 5.595767 40 O 5.614692 4.114741 3.610781 2.372297 1.366567 41 C 6.376903 4.876242 4.383879 3.177677 2.299917 42 O 6.159239 4.728928 4.320985 3.322274 2.642271 43 C 7.823502 6.315590 5.775157 4.494158 3.624577 44 H 8.523806 7.032291 6.512554 5.277373 4.459389 45 H 8.166931 6.663149 5.935130 4.597515 3.959700 46 H 8.099209 6.612292 6.230339 4.989705 3.924294 47 H 4.609706 3.326273 2.111243 1.103872 2.113388 48 H 2.718699 2.117812 1.103784 2.120126 3.348292 49 H 1.115358 2.125181 2.788046 4.012079 4.642632 50 H 1.115583 2.164230 2.803782 4.106959 4.818199 6 7 8 9 10 6 C 0.000000 7 C 1.334593 0.000000 8 C 2.330984 1.509232 0.000000 9 C 3.484571 2.398712 1.528302 0.000000 10 C 4.104656 2.784287 2.464274 1.551437 0.000000 11 H 5.110089 3.810559 3.424182 2.159298 1.117651 12 N 4.571167 3.315746 2.856155 2.530081 1.467976 13 C 4.541693 3.506380 2.558454 2.678967 2.439953 14 C 3.269266 2.535424 1.540887 2.522515 2.895069 15 H 3.085462 2.549488 2.187804 3.360344 3.459304 16 H 3.833091 3.381958 2.201787 3.193413 3.839798 17 H 5.252340 4.318648 3.501229 3.790998 3.402156 18 H 5.192043 4.174441 2.956956 2.712367 2.760356 19 C 6.004631 4.726855 4.266164 3.674190 2.425733 20 H 6.534549 5.336820 4.879938 4.549404 3.393554 21 H 6.573819 5.294699 4.586452 3.749579 2.757666 22 H 6.330021 5.023616 4.844290 4.137560 2.664156 23 C 3.605776 2.803999 2.463654 1.508072 2.571851 24 C 3.421125 3.116537 2.815452 2.477285 3.783705 25 C 3.159466 3.203942 2.567395 2.896493 4.382425 26 C 2.237352 2.306562 1.550673 2.655343 3.925460 27 H 3.118657 3.245256 2.240595 3.334957 4.596944 28 O 1.360531 2.241835 2.379120 3.682728 4.679861 29 H 4.138898 4.015884 3.020724 3.090117 4.641254 30 O 3.579888 4.081181 3.757435 4.272973 5.706123 31 C 4.889878 5.318083 4.927390 5.165512 6.641420 32 O 5.630578 5.809472 5.245051 5.152236 6.635299 33 C 5.618588 6.314232 6.118979 6.538110 7.973593 34 H 5.713936 6.522367 6.262575 6.888757 8.338896 35 H 5.374758 6.177102 6.251505 6.710529 8.040187 36 H 6.681480 7.307736 7.050494 7.324782 8.780071 37 H 4.086989 3.948320 3.877129 3.484525 4.654959 38 H 4.363260 3.492577 3.410097 2.259403 2.763781 39 H 4.374978 3.399260 2.189365 1.115588 2.207950 40 O 2.366633 3.586343 4.687094 5.790127 6.333384 41 C 3.104454 4.297439 5.286844 6.574613 7.041287 42 O 3.224179 4.199431 5.134956 6.493363 6.785720 43 C 4.415764 5.688060 6.581695 7.872995 8.463388 44 H 5.168310 6.392133 7.216754 8.590051 9.126561 45 H 4.970496 6.206709 7.246852 8.431095 8.958023 46 H 4.491731 5.820088 6.533330 7.812501 8.592295 47 H 3.296964 3.734539 5.229865 5.912268 5.854246 48 H 3.772396 3.293303 4.656633 4.818030 4.220957 49 H 4.252436 3.137091 3.729039 2.995133 2.187391 50 H 4.441298 3.257871 3.857082 3.520133 2.218794 11 12 13 14 15 11 H 0.000000 12 N 2.126098 0.000000 13 C 3.139189 1.449486 0.000000 14 C 3.862958 2.445648 1.536939 0.000000 15 H 4.515536 2.839628 2.191663 1.115892 0.000000 16 H 4.703385 3.375739 2.143033 1.114969 1.783971 17 H 4.044499 2.110178 1.116733 2.168470 2.421955 18 H 3.152070 2.116282 1.116071 2.205060 3.113006 19 C 2.433930 1.455834 2.404684 3.756956 4.125082 20 H 3.538333 2.120866 2.660076 4.048437 4.234367 21 H 2.423186 2.131011 2.711898 4.152385 4.748436 22 H 2.468771 2.123397 3.375825 4.562391 4.823975 23 C 2.848169 3.872794 4.184272 3.838800 4.564070 24 C 4.170936 4.948860 5.000147 4.300863 4.978869 25 C 4.972354 5.208138 4.846545 3.840537 4.508261 26 C 4.778691 4.382686 3.845328 2.556665 3.065327 27 H 5.423054 4.800464 3.937415 2.637756 3.187155 28 O 5.647977 5.076044 4.675386 3.225553 3.245626 29 H 5.085920 5.385161 4.857650 4.044788 4.891583 30 O 6.322873 6.525379 6.133410 4.964610 5.462180 31 C 7.096177 7.570479 7.196643 6.150454 6.744172 32 O 6.909964 7.640481 7.304704 6.468681 7.211360 33 C 8.494008 8.870365 8.474418 7.295857 7.748648 34 H 8.950499 9.083130 8.537671 7.267178 7.652873 35 H 8.596789 8.990384 8.730060 7.510022 7.850180 36 H 9.205327 9.733346 9.344401 8.240103 8.759522 37 H 4.916518 5.920680 6.074182 5.385178 6.010857 38 H 2.696772 4.212603 4.818387 4.702408 5.373281 39 H 2.459579 2.880958 2.680719 2.791081 3.825932 40 O 7.302057 6.793715 6.812456 5.486032 5.050370 41 C 8.085547 7.244112 7.119887 5.747540 5.109161 42 O 7.874350 6.752515 6.588636 5.287015 4.473183 43 C 9.490567 8.707432 8.504842 7.072751 6.476469 44 H 10.190758 9.214987 8.928303 7.502994 6.806637 45 H 9.943508 9.304466 9.243207 7.859552 7.271718 46 H 9.592547 8.911535 8.600289 7.109710 6.653869 47 H 6.691214 6.372626 6.919182 6.013675 5.503968 48 H 4.862729 4.795649 5.757776 5.365636 5.037642 49 H 2.365176 3.337394 4.499491 4.600444 4.850345 50 H 2.696516 2.506941 3.822460 4.139495 4.104917 16 17 18 19 20 16 H 0.000000 17 H 2.524418 0.000000 18 H 2.418623 1.787788 0.000000 19 C 4.540061 2.627007 2.697337 0.000000 20 H 4.728097 2.389044 3.060016 1.114567 0.000000 21 H 4.765178 3.026377 2.524392 1.115213 1.807427 22 H 5.457621 3.641162 3.730321 1.114910 1.791094 23 C 4.426990 5.292818 4.164138 4.914557 5.884438 24 C 4.667262 6.078330 4.964350 6.109550 7.013177 25 C 3.882652 5.818028 4.799242 6.486319 7.233693 26 C 2.605070 4.682280 4.053122 5.771482 6.348228 27 H 2.201289 4.620730 4.017084 6.124203 6.575756 28 O 3.386534 5.374607 5.136248 6.527766 7.025513 29 H 3.879637 5.811980 4.561466 6.539990 7.276112 30 O 4.897814 7.042540 6.140227 7.849241 8.567243 31 C 6.024247 8.143926 7.052009 8.812172 9.593402 32 O 6.345655 8.298585 6.996458 8.756364 9.598482 33 C 7.125258 9.369727 8.410313 10.169845 10.915386 34 H 6.964045 9.343507 8.499953 10.420035 11.077186 35 H 7.474214 9.635176 8.786209 10.321293 11.082004 36 H 8.040553 10.263542 9.190289 10.980645 11.763209 37 H 5.752098 7.159549 6.025480 7.025072 7.975154 38 H 5.390978 5.911586 4.793620 5.034241 6.087742 39 H 3.148531 3.757830 2.253423 3.780997 4.617994 40 O 5.915156 7.394661 7.524227 8.188504 8.648163 41 C 6.068525 7.519603 7.911826 8.624308 8.924090 42 O 5.628028 6.833450 7.471292 8.075633 8.242573 43 C 7.258531 8.897537 9.241014 10.104870 10.404062 44 H 7.616980 9.196497 9.702276 10.584954 10.777637 45 H 8.141677 9.682654 9.996942 10.679551 11.027255 46 H 7.170613 9.056606 9.226809 10.346473 10.697916 47 H 6.821347 7.485861 7.765349 7.535900 8.026029 48 H 6.400914 6.360708 6.575410 5.686024 6.267582 49 H 5.623645 5.364201 4.942901 4.016028 4.955139 50 H 5.247224 4.388860 4.549670 3.057889 3.725838 21 22 23 24 25 21 H 0.000000 22 H 1.816115 0.000000 23 C 4.939132 5.152362 0.000000 24 C 6.137506 6.424099 1.340518 0.000000 25 C 6.528352 7.008733 2.486020 1.510712 0.000000 26 C 5.994725 6.384378 2.968649 2.560572 1.546843 27 H 6.268394 6.881275 3.858093 3.440204 2.159139 28 O 6.944664 7.034824 3.833825 3.319297 2.470208 29 H 6.404254 7.162466 2.859724 2.103051 1.118830 30 O 7.935580 8.346127 3.681011 2.445933 1.418786 31 C 8.773692 9.290156 4.349706 3.038197 2.380487 32 O 8.574859 9.225746 4.250456 3.061066 2.729886 33 C 10.198984 10.632987 5.710511 4.373543 3.694558 34 H 10.478837 10.964792 6.270917 4.971922 3.997639 35 H 10.446350 10.693091 5.786320 4.467662 4.004918 36 H 10.930943 11.435781 6.409302 5.082535 4.537464 37 H 7.034105 7.235245 2.115486 1.103209 2.262032 38 H 5.029565 5.052590 1.102848 2.121860 3.494549 39 H 3.550491 4.413914 2.111058 2.899780 3.100984 40 O 8.851486 8.393352 5.609053 5.128899 4.838389 41 C 9.354988 8.897335 6.637453 6.213602 5.713198 42 O 8.874341 8.379944 6.818141 6.588093 6.059454 43 C 10.803335 10.398206 7.812396 7.202391 6.596086 44 H 11.318929 10.919130 8.672069 8.110424 7.407058 45 H 11.403629 10.873282 8.228540 7.618259 7.185877 46 H 10.951196 10.709314 7.668209 6.897147 6.158007 47 H 8.350076 7.399352 5.716663 5.744252 6.069022 48 H 6.514314 5.314374 4.786671 5.367389 6.074395 49 H 4.492246 3.636943 2.921279 4.017266 5.078468 50 H 3.902485 2.616558 4.112421 5.205893 5.912425 26 27 28 29 30 26 C 0.000000 27 H 1.117950 0.000000 28 O 1.429465 2.049489 0.000000 29 H 2.154707 2.298140 3.350254 0.000000 30 O 2.424713 2.824101 2.692430 2.058480 0.000000 31 C 3.679779 3.953297 4.055313 2.557239 1.364300 32 O 4.208768 4.460171 4.882664 2.516433 2.285461 33 C 4.750101 4.950521 4.749139 3.984331 2.362634 34 H 4.774262 4.763948 4.671032 4.237334 2.641937 35 H 4.964306 5.347849 4.702354 4.548092 2.664840 36 H 5.721932 5.882410 5.830899 4.654923 3.322866 37 H 3.504709 4.366528 4.035064 2.809982 2.651418 38 H 4.045853 4.958661 4.790830 3.838442 4.561384 39 H 3.025690 3.392142 4.296975 2.877871 4.517302 40 O 4.221966 4.911256 2.873220 5.906047 4.577005 41 C 4.831174 5.294009 3.419593 6.699936 5.456742 42 O 4.924106 5.291554 3.624956 6.972391 6.036694 43 C 5.883637 6.232301 4.460092 7.557583 6.040251 44 H 6.554286 6.770037 5.154006 8.311028 6.891579 45 H 6.612112 7.080738 5.194641 8.204663 6.583650 46 H 5.599659 5.862306 4.235586 7.064226 5.414855 47 H 5.494338 6.414881 4.514876 7.138231 6.236868 48 H 5.538110 6.525990 5.117472 6.971420 6.730786 49 H 4.908507 5.871093 5.234824 5.651176 6.134544 50 H 5.276838 6.079237 5.492576 6.457017 7.026523 31 32 33 34 35 31 C 0.000000 32 O 1.210082 0.000000 33 C 1.514886 2.418343 0.000000 34 H 2.171635 3.144041 1.113749 0.000000 35 H 2.169154 3.125175 1.113816 1.814665 0.000000 36 H 2.171742 2.594881 1.113840 1.802784 1.806463 37 H 2.841600 2.772295 4.034306 4.834293 4.005542 38 H 5.072384 4.852248 6.390146 7.068127 6.377743 39 H 5.248598 5.051619 6.700528 7.016408 7.044228 40 O 5.706729 6.709683 5.840940 5.833576 5.241418 41 C 6.636884 7.691290 6.689127 6.477999 6.168230 42 O 7.311048 8.302948 7.526863 7.273146 7.117812 43 C 7.055768 8.203501 6.777924 6.446373 6.178909 44 H 7.932794 9.088220 7.640332 7.195130 7.113791 45 H 7.511802 8.647575 7.151118 6.933326 6.408506 46 H 6.322368 7.507082 5.898941 5.482932 5.342311 47 H 7.320764 8.079897 7.724848 7.979359 7.056213 48 H 7.788090 8.242956 8.589694 8.989751 8.104936 49 H 6.987275 7.048559 8.157458 8.702511 7.950020 50 H 8.071828 8.249355 9.223400 9.598874 9.047593 36 37 38 39 40 36 H 0.000000 37 H 4.606963 0.000000 38 H 7.000533 2.440943 0.000000 39 H 7.396669 3.889263 2.815724 0.000000 40 O 6.902386 5.401671 6.207308 6.689708 0.000000 41 C 7.770625 6.604167 7.312899 7.421808 1.364051 42 O 8.631487 7.137742 7.516458 7.322514 2.284471 43 C 7.794686 7.457934 8.499316 8.666740 2.363126 44 H 8.653862 8.442192 9.399903 9.348653 3.323695 45 H 8.114164 7.745083 8.805807 9.291499 2.662106 46 H 6.885988 7.100830 8.415279 8.516909 2.645373 47 H 8.709808 5.965908 5.915359 7.000587 2.607528 48 H 9.516098 5.725614 4.693997 5.917623 4.489600 49 H 8.938455 4.475650 2.488739 3.921648 5.958229 50 H 10.106158 5.882239 4.004411 4.389948 6.172836 41 42 43 44 45 41 C 0.000000 42 O 1.210558 0.000000 43 C 1.514680 2.419148 0.000000 44 H 2.172007 2.596105 1.114218 0.000000 45 H 2.170988 3.132070 1.114240 1.805777 0.000000 46 H 2.169157 3.138449 1.114004 1.804822 1.815615 47 H 3.292352 3.539644 4.403984 5.170083 4.257330 48 H 5.226788 5.134293 6.568262 7.283221 6.599658 49 H 6.885282 6.825394 8.264267 9.056374 8.492489 50 H 6.792299 6.424028 8.277232 8.893175 8.597026 46 47 48 49 50 46 H 0.000000 47 H 5.043830 0.000000 48 H 7.108518 2.423749 0.000000 49 H 8.507333 4.765745 2.769774 0.000000 50 H 8.675891 4.848463 2.701266 1.786141 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.743586 -0.700709 1.557301 2 6 0 1.376514 -1.234326 1.200786 3 6 0 0.772416 -2.202016 1.909362 4 6 0 -0.500741 -2.547331 1.651535 5 6 0 -1.235940 -1.931525 0.704908 6 6 0 -0.614612 -0.981283 -0.017412 7 6 0 0.665947 -0.681648 0.209586 8 6 0 1.113312 0.411726 -0.729658 9 6 0 2.016106 1.299256 0.126473 10 6 0 3.202105 0.406717 0.577844 11 1 0 3.927383 1.073517 1.105569 12 7 0 3.874930 -0.288126 -0.526445 13 6 0 3.400643 0.112698 -1.836179 14 6 0 1.887792 -0.135995 -1.943954 15 1 0 1.680290 -1.225691 -2.065280 16 1 0 1.548452 0.352164 -2.887196 17 1 0 3.916255 -0.483640 -2.627139 18 1 0 3.653503 1.181834 -2.032711 19 6 0 5.324704 -0.199240 -0.427923 20 1 0 5.808375 -0.829001 -1.210051 21 1 0 5.675407 0.851394 -0.557832 22 1 0 5.676392 -0.580839 0.558851 23 6 0 1.195466 1.864270 1.258546 24 6 0 -0.082824 2.219580 1.066921 25 6 0 -0.714685 2.163553 -0.304161 26 6 0 -0.290939 0.929627 -1.135178 27 1 0 -0.359367 1.218888 -2.212888 28 8 0 -1.181794 -0.173479 -0.953789 29 1 0 -0.327631 3.064180 -0.843457 30 8 0 -2.130317 2.251992 -0.270730 31 6 0 -2.680256 3.449766 0.081717 32 8 0 -2.054597 4.449443 0.352816 33 6 0 -4.191862 3.350167 0.084348 34 1 0 -4.564227 3.047795 -0.920815 35 1 0 -4.528186 2.602071 0.837889 36 1 0 -4.646889 4.334320 0.339363 37 1 0 -0.668965 2.622033 1.910449 38 1 0 1.658210 1.970528 2.253961 39 1 0 2.382392 2.175154 -0.459337 40 8 0 -2.551063 -2.240263 0.498416 41 6 0 -2.774361 -3.162508 -0.481501 42 8 0 -1.909753 -3.720749 -1.118894 43 6 0 -4.261582 -3.386243 -0.661419 44 1 0 -4.449470 -4.125123 -1.473969 45 1 0 -4.712032 -3.779356 0.278840 46 1 0 -4.765307 -2.431427 -0.936359 47 1 0 -0.978149 -3.324821 2.272925 48 1 0 1.312077 -2.685156 2.742236 49 1 0 2.672619 -0.277580 2.586839 50 1 0 3.479829 -1.537122 1.610997 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2321590 0.1848068 0.1229041 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2675.7439115595 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 2.06D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 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) = -1244.90095517 A.U. after 15 cycles NFock= 15 Conv=0.97D-08 -V/T= 2.0087 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19615 -19.19236 -19.17288 -19.13960 -19.13437 Alpha occ. eigenvalues -- -14.32470 -10.32098 -10.31798 -10.25673 -10.25470 Alpha occ. eigenvalues -- -10.22963 -10.22521 -10.22451 -10.21320 -10.21116 Alpha occ. eigenvalues -- -10.20843 -10.20760 -10.20226 -10.19973 -10.19293 Alpha occ. eigenvalues -- -10.19173 -10.19047 -10.18837 -10.17909 -10.17777 Alpha occ. eigenvalues -- -10.16994 -10.16887 -1.11281 -1.10409 -1.07610 Alpha occ. eigenvalues -- -1.02000 -1.01889 -0.93681 -0.88396 -0.85450 Alpha occ. eigenvalues -- -0.79846 -0.79219 -0.77772 -0.75291 -0.74982 Alpha occ. eigenvalues -- -0.73810 -0.72582 -0.70546 -0.67219 -0.65002 Alpha occ. eigenvalues -- -0.64265 -0.61884 -0.61095 -0.60698 -0.58051 Alpha occ. eigenvalues -- -0.57381 -0.54323 -0.52369 -0.51213 -0.49918 Alpha occ. eigenvalues -- -0.49274 -0.48932 -0.48625 -0.48257 -0.47760 Alpha occ. eigenvalues -- -0.47527 -0.46444 -0.45798 -0.45318 -0.45083 Alpha occ. eigenvalues -- -0.44713 -0.43866 -0.43053 -0.42811 -0.41512 Alpha occ. eigenvalues -- -0.41173 -0.40920 -0.40149 -0.39929 -0.39135 Alpha occ. eigenvalues -- -0.39023 -0.38535 -0.37755 -0.37635 -0.37197 Alpha occ. eigenvalues -- -0.36684 -0.36320 -0.35911 -0.35630 -0.35158 Alpha occ. eigenvalues -- -0.33853 -0.32952 -0.31884 -0.31570 -0.30589 Alpha occ. eigenvalues -- -0.30257 -0.29513 -0.27357 -0.27004 -0.25712 Alpha occ. eigenvalues -- -0.23557 -0.21478 -0.20932 Alpha virt. eigenvalues -- -0.00069 0.00764 0.01010 0.01653 0.02921 Alpha virt. eigenvalues -- 0.06897 0.08834 0.09092 0.09785 0.09972 Alpha virt. eigenvalues -- 0.11008 0.11233 0.11773 0.12060 0.12678 Alpha virt. eigenvalues -- 0.13187 0.14114 0.14452 0.14804 0.15172 Alpha virt. eigenvalues -- 0.15651 0.16395 0.16815 0.16964 0.17123 Alpha virt. eigenvalues -- 0.17488 0.17873 0.18601 0.18650 0.19301 Alpha virt. eigenvalues -- 0.19649 0.20601 0.20959 0.21918 0.22385 Alpha virt. eigenvalues -- 0.22769 0.23194 0.23557 0.24844 0.25612 Alpha virt. eigenvalues -- 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0.000012 0.000014 0.000009 25 C -0.006006 -0.001035 0.006037 -0.000192 -0.000085 -0.000164 26 C 0.003840 0.000450 -0.000164 -0.000014 -0.000010 0.000001 27 H -0.000071 -0.000002 -0.000006 0.000002 0.000000 0.000000 28 O -0.000114 -0.000004 -0.000004 0.000005 0.000003 0.000000 29 H -0.005140 0.011793 0.000529 -0.000037 -0.000004 0.000013 30 O 0.237538 -0.073657 -0.099448 0.002656 0.002218 0.003149 31 C 4.299670 0.560743 0.363444 -0.019578 -0.020009 -0.023596 32 O 0.560743 8.026714 -0.072284 0.001339 0.001043 0.002935 33 C 0.363444 -0.072284 5.260528 0.352924 0.354440 0.357559 34 H -0.019578 0.001339 0.352924 0.527602 -0.021143 -0.024312 35 H -0.020009 0.001043 0.354440 -0.021143 0.524180 -0.023602 36 H -0.023596 0.002935 0.357559 -0.024312 -0.023602 0.529429 37 H 0.003987 0.001888 -0.000124 0.000002 -0.000002 0.000009 38 H -0.000014 0.000002 0.000000 0.000000 0.000000 0.000000 39 H -0.000006 -0.000001 0.000000 0.000000 0.000000 0.000000 40 O 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000439 0.007775 0.007209 0.000187 -0.000359 8 C 0.000055 0.003579 -0.041008 -0.000171 0.000005 0.000006 9 C 0.005055 -0.053296 0.359660 0.000001 0.000000 0.000000 10 C -0.000077 -0.004410 -0.037231 0.000000 0.000000 0.000000 11 H -0.000002 0.002975 -0.004802 0.000000 0.000000 0.000000 12 N 0.000001 0.000047 -0.002414 0.000000 0.000000 0.000000 13 C 0.000000 0.000014 0.002576 0.000000 0.000000 0.000000 14 C 0.000005 -0.000189 -0.006165 0.000001 0.000006 -0.000002 15 H 0.000000 0.000004 -0.000095 0.000001 0.000002 0.000019 16 H 0.000000 0.000003 0.000793 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 -0.000046 0.000000 0.000000 0.000000 18 H 0.000000 0.000006 0.001278 0.000000 0.000000 0.000000 19 C 0.000000 -0.000009 0.000095 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 -0.000016 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000040 0.000000 0.000000 0.000000 22 H 0.000000 0.000001 0.000012 0.000000 0.000000 0.000000 23 C -0.030798 0.359240 -0.042277 0.000000 0.000000 0.000000 24 C 0.362299 -0.034367 -0.006507 -0.000002 0.000000 0.000000 25 C -0.043639 0.004728 0.000659 -0.000008 0.000005 0.000000 26 C 0.002485 0.000057 -0.003983 0.000017 -0.000067 -0.000002 27 H -0.000134 0.000015 0.000900 -0.000002 -0.000004 0.000001 28 O -0.000015 -0.000004 -0.000056 -0.001489 0.002449 -0.000618 29 H 0.001763 -0.000229 0.002913 0.000000 0.000000 0.000000 30 O -0.004199 -0.000044 -0.000017 0.000002 0.000000 0.000000 31 C 0.003987 -0.000014 -0.000006 0.000000 0.000000 0.000000 32 O 0.001888 0.000002 -0.000001 0.000000 0.000000 0.000000 33 C -0.000124 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 35 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000009 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.560836 -0.007681 -0.000200 0.000000 0.000000 0.000000 38 H -0.007681 0.592242 0.002746 0.000000 0.000000 0.000000 39 H -0.000200 0.002746 0.613066 0.000000 0.000000 0.000000 40 O 0.000000 0.000000 0.000000 8.402749 0.229519 -0.076853 41 C 0.000000 0.000000 0.000000 0.229519 4.318945 0.586614 42 O 0.000000 0.000000 0.000000 -0.076853 0.586614 7.995047 43 C 0.000000 0.000000 0.000000 -0.098868 0.357575 -0.074278 44 H 0.000000 0.000000 0.000000 0.003093 -0.023040 0.002760 45 H 0.000000 0.000000 0.000000 0.002782 -0.019783 0.001211 46 H 0.000000 0.000000 0.000000 0.002779 -0.020144 0.001169 47 H 0.000000 0.000000 0.000000 -0.003051 0.000478 -0.000107 48 H 0.000000 -0.000006 0.000000 -0.000066 -0.000010 0.000000 49 H -0.000012 0.003064 -0.000125 0.000000 0.000000 0.000000 50 H 0.000000 -0.000066 -0.000075 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 C 0.000000 0.000000 0.000000 0.000000 -0.000229 -0.008911 2 C 0.000000 0.000000 0.000000 0.000000 0.004426 -0.048660 3 C 0.000009 0.000000 0.000000 0.000000 -0.038062 0.351816 4 C -0.000114 0.000004 0.000034 -0.000008 0.344740 -0.038620 5 C 0.001792 -0.000055 -0.000063 -0.000004 -0.042757 0.004435 6 C 0.000100 0.000003 -0.000006 0.000035 0.007570 0.001079 7 C 0.000006 0.000000 0.000000 0.000001 0.001051 0.005024 8 C 0.000000 0.000000 0.000000 0.000000 0.000014 -0.000235 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000012 10 C 0.000000 0.000000 0.000000 0.000000 0.000002 0.000219 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000007 12 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000007 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000007 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000004 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 26 C 0.000001 0.000000 0.000000 0.000000 0.000005 0.000004 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 O -0.000085 0.000000 0.000000 0.000051 -0.000056 0.000004 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 O 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000006 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 O -0.098868 0.003093 0.002782 0.002779 -0.003051 -0.000066 41 C 0.357575 -0.023040 -0.019783 -0.020144 0.000478 -0.000010 42 O -0.074278 0.002760 0.001211 0.001169 -0.000107 0.000000 43 C 5.277588 0.358829 0.351623 0.352997 -0.000173 0.000000 44 H 0.358829 0.526067 -0.023804 -0.023662 0.000003 0.000000 45 H 0.351623 -0.023804 0.532407 -0.021668 0.000027 0.000000 46 H 0.352997 -0.023662 -0.021668 0.525419 0.000002 0.000000 47 H -0.000173 0.000003 0.000027 0.000002 0.607760 -0.007658 48 H 0.000000 0.000000 0.000000 0.000000 -0.007658 0.621315 49 H 0.000000 0.000000 0.000000 0.000000 -0.000004 0.001965 50 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.003128 49 50 1 C 0.328484 0.353515 2 C -0.032292 -0.024116 3 C -0.004549 -0.001240 4 C 0.000005 -0.000046 5 C 0.000089 0.000021 6 C -0.000272 -0.000281 7 C -0.001847 -0.000315 8 C 0.001110 0.000432 9 C -0.003768 0.003891 10 C -0.028822 -0.027000 11 H 0.000293 0.000506 12 N 0.006284 -0.001746 13 C -0.000310 0.000413 14 C 0.000004 0.000024 15 H 0.000013 -0.000006 16 H 0.000002 -0.000001 17 H 0.000001 -0.000023 18 H 0.000035 0.000022 19 C -0.000240 0.000519 20 H 0.000002 -0.000210 21 H 0.000100 0.000142 22 H -0.000466 0.002029 23 C 0.002690 0.000130 24 C 0.000192 0.000003 25 C 0.000015 0.000000 26 C -0.000012 0.000009 27 H 0.000000 0.000000 28 O 0.000002 0.000001 29 H 0.000000 0.000000 30 O 0.000000 0.000000 31 C 0.000000 0.000000 32 O 0.000000 0.000000 33 C 0.000000 0.000000 34 H 0.000000 0.000000 35 H 0.000000 0.000000 36 H 0.000000 0.000000 37 H -0.000012 0.000000 38 H 0.003064 -0.000066 39 H -0.000125 -0.000075 40 O 0.000000 0.000000 41 C 0.000000 0.000000 42 O 0.000000 0.000000 43 C 0.000000 0.000000 44 H 0.000000 0.000000 45 H 0.000000 0.000000 46 H 0.000000 0.000000 47 H -0.000004 -0.000001 48 H 0.001965 0.003128 49 H 0.624330 -0.033376 50 H -0.033376 0.565573 Mulliken charges: 1 1 C -0.334563 2 C 0.197049 3 C -0.223052 4 C -0.163907 5 C 0.311555 6 C 0.367055 7 C 0.006025 8 C -0.009854 9 C -0.172420 10 C 0.016107 11 H 0.117519 12 N -0.380449 13 C -0.118121 14 C -0.284525 15 H 0.168721 16 H 0.131833 17 H 0.140704 18 H 0.106258 19 C -0.299824 20 H 0.149639 21 H 0.119742 22 H 0.148583 23 C -0.119401 24 C -0.131921 25 C 0.110800 26 C 0.067538 27 H 0.139817 28 O -0.536487 29 H 0.162663 30 O -0.461187 31 C 0.608353 32 O -0.460945 33 C -0.523180 34 H 0.180732 35 H 0.182956 36 H 0.178570 37 H 0.148521 38 H 0.132000 39 H 0.147663 40 O -0.523464 41 C 0.600170 42 O -0.447112 43 C -0.527003 44 H 0.179803 45 H 0.177238 46 H 0.183033 47 H 0.126018 48 H 0.115185 49 H 0.137418 50 H 0.158148 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038997 2 C 0.197049 3 C -0.107867 4 C -0.037889 5 C 0.311555 6 C 0.367055 7 C 0.006025 8 C -0.009854 9 C -0.024758 10 C 0.133626 12 N -0.380449 13 C 0.128841 14 C 0.016029 19 C 0.118141 23 C 0.012599 24 C 0.016601 25 C 0.273463 26 C 0.207354 28 O -0.536487 30 O -0.461187 31 C 0.608353 32 O -0.460945 33 C 0.019078 40 O -0.523464 41 C 0.600170 42 O -0.447112 43 C 0.013071 Electronic spatial extent (au): = 9281.3060 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5204 Y= 0.5868 Z= 0.5599 Tot= 0.9637 Quadrupole moment (field-independent basis, Debye-Ang): XX= -132.0370 YY= -173.0568 ZZ= -150.5043 XY= 4.0444 XZ= 0.0710 YZ= -9.0706 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.8291 YY= -21.1908 ZZ= 1.3617 XY= 4.0444 XZ= 0.0710 YZ= -9.0706 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -88.6987 YYY= -58.5783 ZZZ= -5.6679 XYY= -23.9499 XXY= -6.7541 XXZ= -7.8477 XZZ= -2.5564 YZZ= 6.4502 YYZ= 10.6329 XYZ= 5.6780 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5842.2226 YYYY= -5082.1133 ZZZZ= -1242.5116 XXXY= -18.1809 XXXZ= 33.1801 YYYX= 135.2715 YYYZ= -151.8619 ZZZX= 2.0978 ZZZY= 2.7009 XXYY= -1625.2445 XXZZ= -1233.3809 YYZZ= -939.5695 XXYZ= 21.0933 YYXZ= 3.1607 ZZXY= -24.8675 N-N= 2.675743911560D+03 E-N=-8.251060773871D+03 KE= 1.234205757463D+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 0.010025832 0.011432497 -0.005533105 2 6 -0.002818188 -0.009192810 -0.054448237 3 6 0.061838646 -0.003741481 -0.025801518 4 6 0.061971057 0.000714800 0.036696488 5 6 -0.004787456 0.001984984 0.022086704 6 6 -0.033359256 0.008034788 0.024115540 7 6 -0.036062953 -0.011938644 -0.028424577 8 6 0.000405352 -0.000925261 0.007137899 9 6 -0.014396712 0.008690546 -0.004060921 10 6 0.014222068 0.006282780 -0.012738858 11 1 -0.000317340 -0.003942902 0.007998790 12 7 -0.007322984 -0.010901176 -0.004520933 13 6 -0.005758048 -0.009368780 0.002051647 14 6 -0.012920620 -0.017512794 0.004122394 15 1 -0.006124684 0.007626512 -0.008686372 16 1 0.010047060 0.002220316 -0.001694335 17 1 0.004101067 0.012003762 -0.001206124 18 1 -0.000462799 -0.003414034 0.005352274 19 6 0.004975343 -0.006488117 -0.005327413 20 1 0.001148115 0.011717728 0.001683162 21 1 0.004850063 -0.003478177 -0.000674017 22 1 -0.011302662 0.000045205 0.004426852 23 6 0.005005255 0.009975454 -0.003474985 24 6 0.012024815 0.009087017 -0.005208791 25 6 -0.010110570 0.004763605 -0.022615964 26 6 -0.026535240 0.001890562 -0.002334528 27 1 0.014960273 0.003029268 -0.001749972 28 8 -0.005596866 0.001994357 0.014794719 29 1 0.007429492 -0.002717126 0.006868973 30 8 -0.000176611 0.007083101 0.008832111 31 6 -0.000878202 0.001600065 0.005821750 32 8 0.001083157 -0.005044567 -0.002153017 33 6 -0.002439375 0.008263892 0.010920072 34 1 0.009433787 0.004893651 -0.006509288 35 1 -0.011483026 -0.003584107 -0.002810199 36 1 0.005552967 -0.013089299 -0.003387306 37 1 -0.006542680 -0.010062839 -0.000151321 38 1 -0.006731940 -0.003464288 0.005840774 39 1 0.008592701 -0.006348525 0.000818902 40 8 0.000882000 0.001938063 0.018598324 41 6 -0.003798157 -0.012269375 0.015336587 42 8 0.001237050 0.009809787 -0.001349971 43 6 -0.001144778 -0.000907299 0.013681730 44 1 0.002504813 0.010070833 -0.010847941 45 1 -0.011499677 -0.002057182 -0.004088505 46 1 0.011092136 -0.005117556 -0.002613717 47 1 -0.010012347 -0.000938705 -0.002709316 48 1 -0.007749447 -0.000044740 0.005463252 49 1 -0.002616980 -0.007741223 0.001812881 50 1 -0.010433452 0.009137433 0.000659408 ------------------------------------------------------------------- Cartesian Forces: Max 0.061971057 RMS 0.013094321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067547541 RMS 0.008972623 Search for a local minimum. Step number 1 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00445 0.00569 0.00572 0.00643 0.00772 Eigenvalues --- 0.00953 0.00970 0.00972 0.01185 0.01256 Eigenvalues --- 0.01314 0.01443 0.01463 0.01739 0.01830 Eigenvalues --- 0.02109 0.02134 0.02164 0.02167 0.02324 Eigenvalues --- 0.02395 0.02678 0.02775 0.02809 0.02816 Eigenvalues --- 0.02839 0.03022 0.03513 0.03809 0.03907 Eigenvalues --- 0.04062 0.04219 0.04469 0.04490 0.04739 Eigenvalues --- 0.04965 0.05427 0.05539 0.05626 0.05823 Eigenvalues --- 0.06056 0.06512 0.06938 0.07178 0.07222 Eigenvalues --- 0.07227 0.07258 0.07262 0.07286 0.07470 Eigenvalues --- 0.07766 0.08265 0.08526 0.09071 0.09235 Eigenvalues --- 0.09323 0.09516 0.10218 0.10844 0.12659 Eigenvalues --- 0.14829 0.15320 0.15946 0.15972 0.15985 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.17099 0.18171 0.19499 0.20874 Eigenvalues --- 0.21721 0.22565 0.24071 0.24419 0.24606 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25604 0.26602 0.26859 Eigenvalues --- 0.27013 0.28100 0.28943 0.29744 0.30310 Eigenvalues --- 0.30864 0.30883 0.30885 0.31683 0.31773 Eigenvalues --- 0.31803 0.31897 0.31966 0.31984 0.32015 Eigenvalues --- 0.32016 0.32039 0.32054 0.32080 0.32086 Eigenvalues --- 0.32121 0.32155 0.32157 0.32180 0.32197 Eigenvalues --- 0.32199 0.32206 0.33258 0.33267 0.33330 Eigenvalues --- 0.33369 0.34078 0.35957 0.37491 0.38089 Eigenvalues --- 0.42644 0.45563 0.47449 0.50043 0.51642 Eigenvalues --- 0.52088 0.52137 0.53739 0.54894 0.55437 Eigenvalues --- 0.56025 0.56343 0.99692 0.99916 RFO step: Lambda=-5.07209692D-02 EMin= 4.44967357D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.945 Iteration 1 RMS(Cart)= 0.05862828 RMS(Int)= 0.00068401 Iteration 2 RMS(Cart)= 0.00133060 RMS(Int)= 0.00009661 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00009661 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85388 0.00482 0.00000 0.01774 0.01799 2.87187 R2 2.92509 0.00612 0.00000 0.01368 0.01375 2.93884 R3 2.10772 -0.00820 0.00000 -0.02087 -0.02087 2.08685 R4 2.10815 -0.01287 0.00000 -0.03278 -0.03278 2.07536 R5 2.53775 0.06755 0.00000 0.10444 0.10449 2.64225 R6 2.53028 0.04823 0.00000 0.07784 0.07788 2.60816 R7 2.54001 0.05889 0.00000 0.09128 0.09142 2.63143 R8 2.08585 -0.00938 0.00000 -0.02311 -0.02311 2.06274 R9 2.54646 0.05626 0.00000 0.08741 0.08751 2.63397 R10 2.08602 -0.01002 0.00000 -0.02470 -0.02470 2.06131 R11 2.54290 0.05180 0.00000 0.07929 0.07923 2.62213 R12 2.58244 0.02858 0.00000 0.04761 0.04761 2.63005 R13 2.52202 0.04842 0.00000 0.07823 0.07819 2.60021 R14 2.57103 0.00948 0.00000 0.02173 0.02188 2.59291 R15 2.85204 0.00766 0.00000 0.02189 0.02173 2.87376 R16 2.88807 0.00856 0.00000 0.02634 0.02609 2.91416 R17 2.91185 0.00987 0.00000 0.02765 0.02772 2.93957 R18 2.93035 0.00964 0.00000 0.01774 0.01773 2.94808 R19 2.93179 0.00884 0.00000 0.01434 0.01427 2.94606 R20 2.84984 0.00507 0.00000 0.01176 0.01170 2.86154 R21 2.10816 -0.00861 0.00000 -0.02194 -0.02194 2.08622 R22 2.11205 -0.00892 0.00000 -0.02285 -0.02285 2.08920 R23 2.77407 0.01308 0.00000 0.02980 0.02974 2.80382 R24 2.73913 0.00534 0.00000 0.01228 0.01224 2.75137 R25 2.75113 -0.00073 0.00000 -0.00162 -0.00162 2.74950 R26 2.90439 -0.00201 0.00000 -0.00801 -0.00796 2.89643 R27 2.11032 -0.01247 0.00000 -0.03187 -0.03187 2.07845 R28 2.10907 -0.00393 0.00000 -0.01003 -0.01003 2.09904 R29 2.10873 -0.01292 0.00000 -0.03294 -0.03294 2.07579 R30 2.10699 -0.01018 0.00000 -0.02588 -0.02588 2.08111 R31 2.10623 -0.01178 0.00000 -0.02993 -0.02993 2.07630 R32 2.10745 -0.00442 0.00000 -0.01124 -0.01124 2.09621 R33 2.10687 -0.01200 0.00000 -0.03051 -0.03051 2.07636 R34 2.53321 -0.00393 0.00000 -0.00819 -0.00830 2.52491 R35 2.08408 -0.00954 0.00000 -0.02343 -0.02343 2.06065 R36 2.85483 0.00349 0.00000 0.00654 0.00648 2.86131 R37 2.08476 -0.01156 0.00000 -0.02843 -0.02843 2.05633 R38 2.92311 0.00340 0.00000 0.01030 0.01035 2.93346 R39 2.11428 -0.01011 0.00000 -0.02598 -0.02598 2.08831 R40 2.68112 0.00937 0.00000 0.01856 0.01856 2.69967 R41 2.11262 -0.01509 0.00000 -0.03869 -0.03869 2.07393 R42 2.70130 0.01704 0.00000 0.03091 0.03088 2.73217 R43 2.57815 -0.00694 0.00000 -0.01147 -0.01147 2.56668 R44 2.28672 -0.00104 0.00000 -0.00094 -0.00094 2.28578 R45 2.86272 -0.00298 0.00000 -0.00784 -0.00784 2.85488 R46 2.10468 -0.01193 0.00000 -0.03023 -0.03023 2.07445 R47 2.10481 -0.01192 0.00000 -0.03022 -0.03022 2.07458 R48 2.10485 -0.01423 0.00000 -0.03607 -0.03607 2.06878 R49 2.57768 0.00624 0.00000 0.01031 0.01031 2.58799 R50 2.28762 -0.00874 0.00000 -0.00788 -0.00788 2.27974 R51 2.86233 -0.00330 0.00000 -0.00868 -0.00868 2.85365 R52 2.10557 -0.01466 0.00000 -0.03719 -0.03719 2.06838 R53 2.10561 -0.01194 0.00000 -0.03030 -0.03030 2.07531 R54 2.10516 -0.01203 0.00000 -0.03051 -0.03051 2.07465 A1 1.95149 0.00482 0.00000 0.01342 0.01328 1.96477 A2 1.86958 0.00019 0.00000 0.01029 0.01019 1.87976 A3 1.92182 0.00007 0.00000 0.00547 0.00535 1.92717 A4 1.90870 -0.00020 0.00000 0.01070 0.01033 1.91904 A5 1.95128 -0.00561 0.00000 -0.03752 -0.03734 1.91393 A6 1.85667 0.00075 0.00000 -0.00089 -0.00092 1.85575 A7 2.13798 0.01069 0.00000 0.02621 0.02616 2.16414 A8 2.10516 -0.01116 0.00000 -0.02818 -0.02808 2.07708 A9 2.03678 0.00039 0.00000 0.00084 0.00070 2.03748 A10 2.10599 -0.00209 0.00000 -0.00034 -0.00023 2.10576 A11 2.08703 0.00230 0.00000 0.00586 0.00580 2.09284 A12 2.08909 -0.00022 0.00000 -0.00533 -0.00539 2.08369 A13 2.13428 -0.00512 0.00000 -0.01352 -0.01337 2.12091 A14 2.07444 0.00524 0.00000 0.01880 0.01871 2.09316 A15 2.07300 -0.00017 0.00000 -0.00558 -0.00566 2.06734 A16 2.03519 0.00358 0.00000 0.01202 0.01191 2.04710 A17 2.12699 -0.00229 0.00000 -0.00770 -0.00774 2.11924 A18 2.12091 -0.00131 0.00000 -0.00462 -0.00467 2.11623 A19 2.10631 0.00251 0.00000 0.00059 0.00033 2.10664 A20 2.20959 0.00511 0.00000 0.00801 0.00820 2.21779 A21 1.96466 -0.00764 0.00000 -0.00852 -0.00844 1.95623 A22 2.14413 0.00055 0.00000 -0.00105 -0.00104 2.14309 A23 2.21733 0.00164 0.00000 0.00943 0.00931 2.22663 A24 1.91901 -0.00227 0.00000 -0.00944 -0.00942 1.90959 A25 1.82058 -0.00089 0.00000 0.00474 0.00470 1.82528 A26 1.96265 -0.00008 0.00000 0.00032 0.00038 1.96303 A27 1.70750 0.00287 0.00000 0.01026 0.01025 1.71775 A28 1.92941 -0.00062 0.00000 -0.00644 -0.00651 1.92290 A29 2.08000 -0.00132 0.00000 -0.01127 -0.01126 2.06873 A30 1.94743 0.00037 0.00000 0.00494 0.00489 1.95232 A31 1.85507 0.00192 0.00000 0.00114 0.00107 1.85614 A32 1.89299 0.00113 0.00000 0.01341 0.01349 1.90648 A33 1.93451 -0.00082 0.00000 -0.00028 -0.00041 1.93411 A34 1.99668 -0.00107 0.00000 -0.00472 -0.00491 1.99177 A35 1.93208 -0.00232 0.00000 -0.01720 -0.01703 1.91504 A36 1.85323 0.00115 0.00000 0.00814 0.00804 1.86127 A37 1.94899 0.00487 0.00000 0.00736 0.00725 1.95624 A38 1.89683 -0.00265 0.00000 -0.00308 -0.00293 1.89390 A39 1.84744 0.00297 0.00000 0.02605 0.02610 1.87354 A40 1.86525 -0.00095 0.00000 -0.00435 -0.00454 1.86072 A41 1.98649 -0.00534 0.00000 -0.02193 -0.02192 1.96457 A42 1.91788 0.00112 0.00000 -0.00375 -0.00395 1.91393 A43 1.98107 0.00202 0.00000 0.01214 0.01203 1.99310 A44 1.95694 -0.00143 0.00000 -0.00249 -0.00254 1.95440 A45 1.94993 0.00068 0.00000 0.00656 0.00656 1.95649 A46 1.91846 0.00347 0.00000 0.00593 0.00583 1.92428 A47 1.91904 -0.00287 0.00000 -0.01420 -0.01418 1.90486 A48 1.92824 0.00219 0.00000 0.02149 0.02161 1.94985 A49 1.89484 0.00119 0.00000 0.00753 0.00760 1.90244 A50 1.94515 -0.00420 0.00000 -0.01719 -0.01726 1.92789 A51 1.85690 0.00004 0.00000 -0.00436 -0.00432 1.85258 A52 1.96272 -0.00029 0.00000 -0.00244 -0.00251 1.96021 A53 1.91700 0.00016 0.00000 0.00138 0.00140 1.91840 A54 1.93700 -0.00048 0.00000 -0.00388 -0.00388 1.93312 A55 1.92695 -0.00007 0.00000 -0.00686 -0.00683 1.92012 A56 1.86299 0.00043 0.00000 0.00923 0.00925 1.87224 A57 1.85352 0.00028 0.00000 0.00293 0.00294 1.85646 A58 1.92854 -0.00276 0.00000 -0.01208 -0.01209 1.91645 A59 1.94207 0.00633 0.00000 0.02895 0.02899 1.97106 A60 1.93171 -0.00180 0.00000 -0.00892 -0.00893 1.92277 A61 1.89030 -0.00118 0.00000 -0.00362 -0.00358 1.88672 A62 1.86586 0.00184 0.00000 0.00708 0.00701 1.87288 A63 1.90324 -0.00263 0.00000 -0.01230 -0.01225 1.89099 A64 2.10703 -0.00012 0.00000 -0.00230 -0.00233 2.10470 A65 2.07753 0.00042 0.00000 0.00278 0.00279 2.08032 A66 2.09856 -0.00029 0.00000 -0.00046 -0.00045 2.09810 A67 2.11618 -0.00035 0.00000 -0.00361 -0.00362 2.11256 A68 2.08752 0.00328 0.00000 0.01593 0.01593 2.10345 A69 2.07745 -0.00301 0.00000 -0.01266 -0.01266 2.06479 A70 1.98514 0.00473 0.00000 0.01510 0.01507 2.00021 A71 1.83684 -0.00040 0.00000 0.01251 0.01261 1.84946 A72 1.97537 0.00182 0.00000 0.00472 0.00473 1.98010 A73 1.86336 -0.00099 0.00000 -0.01058 -0.01078 1.85257 A74 1.91316 -0.00656 0.00000 -0.02474 -0.02472 1.88844 A75 1.88216 0.00145 0.00000 0.00341 0.00312 1.88528 A76 1.95412 -0.00461 0.00000 -0.00597 -0.00591 1.94821 A77 1.97572 -0.00019 0.00000 -0.00220 -0.00219 1.97353 A78 1.84777 0.00529 0.00000 0.00645 0.00632 1.85409 A79 1.86997 0.00233 0.00000 0.00329 0.00325 1.87321 A80 1.95701 0.00081 0.00000 0.01059 0.01059 1.96760 A81 1.85860 -0.00363 0.00000 -0.01225 -0.01216 1.84645 A82 1.86055 0.00222 0.00000 0.00617 0.00604 1.86659 A83 2.05218 -0.00309 0.00000 -0.00971 -0.00971 2.04248 A84 2.18309 -0.00661 0.00000 -0.02076 -0.02076 2.16233 A85 1.92298 0.00071 0.00000 0.00224 0.00224 1.92522 A86 2.17711 0.00589 0.00000 0.01851 0.01851 2.19562 A87 1.92825 0.00033 0.00000 0.00050 0.00050 1.92875 A88 1.92478 0.00047 0.00000 0.00049 0.00049 1.92527 A89 1.92830 -0.00402 0.00000 -0.01539 -0.01538 1.91293 A90 1.90422 -0.00242 0.00000 -0.01589 -0.01591 1.88831 A91 1.88591 0.00315 0.00000 0.01728 0.01730 1.90321 A92 1.89146 0.00258 0.00000 0.01348 0.01349 1.90495 A93 2.00296 0.01551 0.00000 0.04872 0.04872 2.05168 A94 2.18110 -0.00544 0.00000 -0.01709 -0.01709 2.16401 A95 1.92403 -0.00015 0.00000 -0.00046 -0.00046 1.92357 A96 2.17805 0.00559 0.00000 0.01755 0.01755 2.19560 A97 1.92853 -0.00393 0.00000 -0.01509 -0.01508 1.91344 A98 1.92710 0.00056 0.00000 0.00113 0.00113 1.92823 A99 1.92484 0.00017 0.00000 -0.00042 -0.00042 1.92441 A100 1.88942 0.00263 0.00000 0.01407 0.01408 1.90350 A101 1.88825 0.00299 0.00000 0.01606 0.01607 1.90431 A102 1.90483 -0.00232 0.00000 -0.01528 -0.01530 1.88954 D1 3.14147 -0.00058 0.00000 -0.01188 -0.01177 3.12970 D2 -0.08978 -0.00164 0.00000 -0.02732 -0.02717 -0.11694 D3 -1.05090 0.00211 0.00000 0.01563 0.01578 -1.03512 D4 2.00104 0.00106 0.00000 0.00019 0.00038 2.00142 D5 0.96108 0.00314 0.00000 0.02305 0.02317 0.98426 D6 -2.27016 0.00209 0.00000 0.00761 0.00778 -2.26239 D7 0.63504 0.00202 0.00000 0.02608 0.02646 0.66150 D8 2.68833 0.00207 0.00000 0.02316 0.02332 2.71165 D9 -1.53561 0.00363 0.00000 0.03114 0.03130 -1.50431 D10 -1.43264 -0.00106 0.00000 -0.00188 -0.00170 -1.43434 D11 0.62065 -0.00101 0.00000 -0.00480 -0.00484 0.61581 D12 2.67990 0.00055 0.00000 0.00317 0.00314 2.68304 D13 2.79898 0.00152 0.00000 0.01513 0.01536 2.81433 D14 -1.43092 0.00157 0.00000 0.01221 0.01222 -1.41870 D15 0.62834 0.00313 0.00000 0.02019 0.02019 0.64853 D16 3.01291 -0.00208 0.00000 -0.01534 -0.01551 2.99739 D17 -0.07862 -0.00195 0.00000 -0.01962 -0.01973 -0.09835 D18 -0.04233 -0.00047 0.00000 0.00100 0.00099 -0.04134 D19 -3.13386 -0.00035 0.00000 -0.00328 -0.00322 -3.13708 D20 -2.96543 0.00260 0.00000 0.03001 0.02972 -2.93570 D21 0.08883 0.00128 0.00000 0.01264 0.01238 0.10121 D22 0.09154 0.00217 0.00000 0.01682 0.01685 0.10839 D23 -3.13739 0.00085 0.00000 -0.00055 -0.00049 -3.13788 D24 -0.02600 -0.00085 0.00000 -0.01085 -0.01080 -0.03679 D25 -3.10870 0.00000 0.00000 -0.00469 -0.00461 -3.11330 D26 3.06548 -0.00090 0.00000 -0.00625 -0.00629 3.05919 D27 -0.01722 -0.00005 0.00000 -0.00009 -0.00009 -0.01732 D28 0.04688 0.00075 0.00000 0.00355 0.00356 0.05044 D29 -3.07920 0.00239 0.00000 0.02515 0.02511 -3.05409 D30 3.12962 0.00008 0.00000 -0.00181 -0.00174 3.12788 D31 0.00355 0.00171 0.00000 0.01979 0.01981 0.02336 D32 0.00081 0.00070 0.00000 0.01350 0.01350 0.01430 D33 -3.05703 0.00151 0.00000 0.01259 0.01242 -3.04461 D34 3.12694 -0.00095 0.00000 -0.00805 -0.00804 3.11890 D35 0.06910 -0.00013 0.00000 -0.00896 -0.00912 0.05998 D36 -1.65372 -0.00200 0.00000 -0.02655 -0.02642 -1.68013 D37 1.50415 -0.00033 0.00000 -0.00403 -0.00416 1.49999 D38 -0.07223 -0.00247 0.00000 -0.02492 -0.02491 -0.09714 D39 -3.13969 -0.00150 0.00000 -0.01097 -0.01113 3.13237 D40 2.99657 -0.00267 0.00000 -0.02343 -0.02329 2.97328 D41 -0.07089 -0.00170 0.00000 -0.00948 -0.00950 -0.08040 D42 2.82228 0.00269 0.00000 0.01693 0.01700 2.83928 D43 -0.24132 0.00308 0.00000 0.01578 0.01571 -0.22561 D44 -0.60215 0.00091 0.00000 0.00991 0.00998 -0.59217 D45 1.48917 -0.00043 0.00000 0.00527 0.00527 1.49444 D46 -2.74686 0.00150 0.00000 0.01653 0.01656 -2.73030 D47 2.46140 -0.00018 0.00000 -0.00538 -0.00525 2.45616 D48 -1.73046 -0.00152 0.00000 -0.01002 -0.00997 -1.74042 D49 0.31670 0.00041 0.00000 0.00124 0.00133 0.31802 D50 1.07732 -0.00196 0.00000 -0.01744 -0.01754 1.05978 D51 -1.07739 -0.00246 0.00000 -0.02011 -0.02007 -1.09745 D52 -3.10540 -0.00405 0.00000 -0.03767 -0.03765 3.14014 D53 -1.03627 -0.00102 0.00000 -0.01725 -0.01735 -1.05362 D54 3.09221 -0.00151 0.00000 -0.01993 -0.01987 3.07234 D55 1.06420 -0.00310 0.00000 -0.03749 -0.03745 1.02675 D56 2.95649 0.00039 0.00000 -0.00669 -0.00691 2.94957 D57 0.80178 -0.00010 0.00000 -0.00937 -0.00944 0.79234 D58 -1.22623 -0.00170 0.00000 -0.02693 -0.02702 -1.25325 D59 -1.83068 0.00040 0.00000 -0.00143 -0.00141 -1.83209 D60 0.32268 0.00022 0.00000 -0.01098 -0.01095 0.31173 D61 2.36694 0.00038 0.00000 -0.00886 -0.00882 2.35813 D62 0.19629 -0.00116 0.00000 0.00054 0.00050 0.19679 D63 2.34965 -0.00134 0.00000 -0.00902 -0.00904 2.34061 D64 -1.88927 -0.00118 0.00000 -0.00690 -0.00691 -1.89618 D65 2.55386 -0.00327 0.00000 -0.01691 -0.01696 2.53690 D66 -1.57596 -0.00344 0.00000 -0.02647 -0.02650 -1.60246 D67 0.46830 -0.00329 0.00000 -0.02435 -0.02437 0.44394 D68 1.69234 0.00079 0.00000 0.01794 0.01782 1.71016 D69 -2.47484 0.00027 0.00000 0.01620 0.01609 -2.45876 D70 -0.44521 -0.00095 0.00000 0.00421 0.00413 -0.44109 D71 -0.24949 0.00047 0.00000 0.00967 0.00970 -0.23979 D72 1.86651 -0.00006 0.00000 0.00792 0.00797 1.87448 D73 -2.38704 -0.00128 0.00000 -0.00406 -0.00399 -2.39103 D74 -2.53194 0.00233 0.00000 0.02546 0.02550 -2.50644 D75 -0.41593 0.00181 0.00000 0.02371 0.02377 -0.39216 D76 1.61370 0.00059 0.00000 0.01173 0.01181 1.62551 D77 -1.18030 -0.00249 0.00000 -0.00342 -0.00330 -1.18360 D78 3.03070 -0.00142 0.00000 -0.00113 -0.00099 3.02971 D79 0.91022 0.00118 0.00000 0.02039 0.02031 0.93053 D80 0.90810 -0.00040 0.00000 0.01131 0.01136 0.91946 D81 -1.16409 0.00066 0.00000 0.01360 0.01366 -1.15042 D82 2.99862 0.00326 0.00000 0.03512 0.03497 3.03358 D83 3.00084 -0.00137 0.00000 0.00587 0.00596 3.00681 D84 0.92866 -0.00031 0.00000 0.00815 0.00827 0.93693 D85 -1.19182 0.00229 0.00000 0.02967 0.02957 -1.16225 D86 -0.64575 -0.00013 0.00000 0.00347 0.00353 -0.64222 D87 2.48272 0.00085 0.00000 0.00493 0.00491 2.48763 D88 -2.71278 -0.00267 0.00000 -0.00437 -0.00416 -2.71694 D89 0.41569 -0.00169 0.00000 -0.00291 -0.00277 0.41292 D90 1.43415 0.00012 0.00000 0.01453 0.01470 1.44885 D91 -1.72056 0.00110 0.00000 0.01598 0.01609 -1.70448 D92 2.26406 0.00130 0.00000 -0.00680 -0.00706 2.25699 D93 -1.78908 0.00272 0.00000 0.01046 0.01024 -1.77884 D94 0.11699 -0.00361 0.00000 -0.02088 -0.02072 0.09627 D95 2.34704 -0.00219 0.00000 -0.00362 -0.00342 2.34362 D96 -1.97397 0.00038 0.00000 0.00207 0.00202 -1.97196 D97 0.25607 0.00180 0.00000 0.01933 0.01932 0.27540 D98 -1.01115 0.00105 0.00000 0.00542 0.00549 -1.00566 D99 -3.09616 -0.00079 0.00000 0.00128 0.00137 -3.09479 D100 1.14264 -0.00040 0.00000 0.00235 0.00250 1.14514 D101 3.03836 0.00073 0.00000 -0.00707 -0.00713 3.03123 D102 0.95335 -0.00110 0.00000 -0.01121 -0.01125 0.94209 D103 -1.09104 -0.00072 0.00000 -0.01014 -0.01012 -1.10116 D104 3.03024 -0.00159 0.00000 -0.01427 -0.01421 3.01604 D105 -1.15232 -0.00073 0.00000 -0.00779 -0.00777 -1.16009 D106 0.96682 -0.00100 0.00000 -0.00986 -0.00988 0.95694 D107 -1.00643 0.00054 0.00000 0.00574 0.00576 -1.00068 D108 1.09419 0.00140 0.00000 0.01221 0.01219 1.10638 D109 -3.06985 0.00113 0.00000 0.01015 0.01008 -3.05977 D110 0.84077 0.00025 0.00000 -0.00258 -0.00257 0.83820 D111 -1.30703 0.00030 0.00000 0.00241 0.00237 -1.30465 D112 2.96891 -0.00024 0.00000 -0.00268 -0.00270 2.96620 D113 2.94050 -0.00045 0.00000 -0.01174 -0.01170 2.92880 D114 0.79270 -0.00039 0.00000 -0.00675 -0.00675 0.78594 D115 -1.21456 -0.00093 0.00000 -0.01183 -0.01183 -1.22639 D116 -1.30308 -0.00210 0.00000 -0.02235 -0.02227 -1.32535 D117 2.83230 -0.00204 0.00000 -0.01736 -0.01732 2.81498 D118 0.82505 -0.00258 0.00000 -0.02244 -0.02240 0.80265 D119 -0.07940 -0.00020 0.00000 -0.00172 -0.00165 -0.08105 D120 3.13150 0.00136 0.00000 0.00450 0.00450 3.13600 D121 3.07547 -0.00120 0.00000 -0.00322 -0.00307 3.07240 D122 0.00318 0.00036 0.00000 0.00300 0.00308 0.00626 D123 0.68772 0.00271 0.00000 0.00401 0.00392 0.69163 D124 -1.34582 0.00168 0.00000 0.00107 0.00089 -1.34493 D125 2.88621 -0.00079 0.00000 -0.01337 -0.01351 2.87270 D126 -2.52279 0.00140 0.00000 -0.00106 -0.00100 -2.52378 D127 1.72686 0.00038 0.00000 -0.00400 -0.00402 1.72284 D128 -0.32430 -0.00210 0.00000 -0.01845 -0.01842 -0.34272 D129 -0.47675 -0.00105 0.00000 -0.00409 -0.00417 -0.48092 D130 -2.65271 0.00057 0.00000 0.00027 0.00017 -2.65254 D131 1.59729 0.00310 0.00000 0.00730 0.00711 1.60440 D132 1.54124 0.00042 0.00000 0.01273 0.01261 1.55385 D133 -0.63472 0.00203 0.00000 0.01708 0.01696 -0.61776 D134 -2.66790 0.00457 0.00000 0.02411 0.02389 -2.64401 D135 -2.70772 -0.00180 0.00000 -0.00180 -0.00171 -2.70943 D136 1.39950 -0.00018 0.00000 0.00255 0.00264 1.40214 D137 -0.63368 0.00235 0.00000 0.00958 0.00957 -0.62410 D138 1.21912 0.00126 0.00000 0.02833 0.02838 1.24750 D139 -2.82767 0.00366 0.00000 0.03195 0.03195 -2.79571 D140 -0.80534 -0.00020 0.00000 0.00815 0.00809 -0.79725 D141 0.44016 -0.00038 0.00000 -0.01148 -0.01157 0.42859 D142 -1.69555 0.00132 0.00000 -0.01468 -0.01488 -1.71043 D143 2.54762 0.00028 0.00000 -0.01692 -0.01704 2.53058 D144 0.01669 0.00057 0.00000 0.00783 0.00779 0.02448 D145 -3.12569 0.00034 0.00000 0.00410 0.00413 -3.12156 D146 -1.02368 0.00146 0.00000 0.01205 0.01205 -1.01163 D147 1.08286 -0.00104 0.00000 -0.00717 -0.00715 1.07571 D148 -3.10966 -0.00010 0.00000 0.00008 0.00009 -3.10957 D149 2.11712 0.00122 0.00000 0.00831 0.00829 2.12541 D150 -2.05952 -0.00128 0.00000 -0.01092 -0.01092 -2.07044 D151 0.03114 -0.00034 0.00000 -0.00367 -0.00367 0.02747 D152 0.03661 -0.00029 0.00000 -0.00362 -0.00366 0.03296 D153 -3.10229 -0.00054 0.00000 -0.00729 -0.00726 -3.10955 D154 3.12341 0.00023 0.00000 0.00318 0.00319 3.12660 D155 -1.07002 0.00135 0.00000 0.01174 0.01174 -1.05828 D156 1.03658 -0.00108 0.00000 -0.00690 -0.00688 1.02970 D157 -0.01550 0.00001 0.00000 -0.00042 -0.00043 -0.01592 D158 2.07425 0.00112 0.00000 0.00815 0.00812 2.08238 D159 -2.10233 -0.00131 0.00000 -0.01049 -0.01049 -2.11283 Item Value Threshold Converged? Maximum Force 0.067548 0.000450 NO RMS Force 0.008973 0.000300 NO Maximum Displacement 0.330584 0.001800 NO RMS Displacement 0.058250 0.001200 NO Predicted change in Energy=-2.838532D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017394 0.018018 -0.044305 2 6 0 0.052772 -0.029802 1.474260 3 6 0 1.229886 -0.052518 2.228512 4 6 0 1.187575 0.076001 3.614414 5 6 0 -0.014563 0.274021 4.291493 6 6 0 -1.177802 0.276840 3.535040 7 6 0 -1.131819 0.073686 2.174925 8 6 0 -2.543002 0.115159 1.609715 9 6 0 -2.402551 0.865026 0.269537 10 6 0 -1.432025 0.017395 -0.607984 11 1 0 -1.419590 0.486607 -1.608957 12 7 0 -1.860322 -1.398284 -0.725571 13 6 0 -3.150540 -1.684128 -0.114461 14 6 0 -3.129762 -1.305509 1.370619 15 1 0 -2.554942 -2.048463 1.940015 16 1 0 -4.166074 -1.366763 1.738195 17 1 0 -3.363127 -2.759281 -0.206984 18 1 0 -3.978273 -1.159500 -0.637356 19 6 0 -1.786234 -1.877476 -2.097373 20 1 0 -1.985677 -2.957582 -2.125677 21 1 0 -2.511141 -1.375402 -2.770350 22 1 0 -0.775626 -1.721027 -2.499214 23 6 0 -1.923207 2.276564 0.535592 24 6 0 -2.348520 2.947994 1.609611 25 6 0 -3.396532 2.362147 2.532146 26 6 0 -3.244376 0.840611 2.799493 27 1 0 -4.245122 0.444898 3.014833 28 8 0 -2.448035 0.556235 3.972234 29 1 0 -4.363540 2.487582 2.012173 30 8 0 -3.482331 3.030161 3.792031 31 6 0 -4.022384 4.276403 3.794278 32 8 0 -4.448791 4.828522 2.806130 33 6 0 -4.013300 4.849235 5.192175 34 1 0 -4.566974 4.196050 5.879093 35 1 0 -2.983002 4.939190 5.560425 36 1 0 -4.480267 5.839382 5.186399 37 1 0 -1.999281 3.960390 1.802454 38 1 0 -1.216144 2.737210 -0.155019 39 1 0 -3.380471 0.953047 -0.235134 40 8 0 -0.045031 0.504837 5.663644 41 6 0 -0.275199 -0.569091 6.481721 42 8 0 -0.419096 -1.699644 6.086099 43 6 0 -0.318331 -0.125988 7.924690 44 1 0 -0.517830 -0.988443 8.568416 45 1 0 0.639152 0.325685 8.216713 46 1 0 -1.109558 0.621206 8.069458 47 1 0 2.114827 0.083257 4.188868 48 1 0 2.196360 -0.128799 1.726917 49 1 0 0.545596 0.933668 -0.363826 50 1 0 0.578749 -0.825779 -0.467398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519730 0.000000 3 C 2.576977 1.398217 0.000000 4 C 3.841733 2.424713 1.392491 0.000000 5 C 4.343466 2.834368 2.431290 1.393838 0.000000 6 C 3.782485 2.419743 2.759068 2.375216 1.387571 7 C 2.499755 1.380180 2.365682 2.729785 2.401719 8 C 3.049729 2.603344 3.826971 4.235275 3.689197 9 C 2.583032 2.877617 4.227773 4.969886 4.714647 10 C 1.555169 2.557848 3.890549 4.969345 5.106851 11 H 2.175463 3.455540 4.694311 5.852309 6.069152 12 N 2.448643 3.220548 4.481861 5.504423 5.601282 13 C 3.596948 3.939801 5.228748 5.985132 5.751619 14 C 3.695718 3.430261 4.616547 5.057924 4.553119 15 H 3.850297 3.330479 4.288584 4.617727 4.168562 16 H 4.753560 4.433484 5.575306 5.853489 5.142621 17 H 4.378102 4.684549 5.861226 6.584132 6.375742 18 H 4.207566 4.688759 6.046778 6.803675 6.485332 19 C 3.325817 4.421809 5.580388 6.729348 6.970320 20 H 4.147119 5.068206 6.143143 7.226396 7.450410 21 H 3.970697 5.138191 6.382314 7.520126 7.669624 22 H 3.111228 4.397156 5.399759 6.667827 7.118507 23 C 3.033685 3.178823 4.269964 4.898835 4.664749 24 C 4.113119 3.827766 4.710743 4.977102 4.448592 25 C 4.877287 4.328769 5.227479 5.235628 4.346640 26 C 4.404882 3.658557 4.598121 4.570658 3.602607 27 H 5.263991 4.590272 5.553507 5.478119 4.422295 28 O 4.743480 3.582924 4.115610 3.684606 2.470497 29 H 5.433271 5.111789 6.146977 6.260813 5.385977 30 O 6.003212 5.218466 5.844013 5.528710 4.457710 31 C 7.013442 6.366536 6.984090 6.694729 5.685852 32 O 7.156308 6.755832 7.510364 7.416765 6.527799 33 C 8.185834 7.359405 7.765403 7.233408 6.142777 34 H 8.576656 7.655222 8.061058 7.430909 6.215080 35 H 8.039484 7.113617 7.332612 6.695616 5.673236 36 H 9.026489 8.293114 8.721779 8.234813 7.191426 37 H 4.797895 4.498918 5.168411 5.341135 4.870702 38 H 2.987956 3.452688 4.409860 5.202742 5.223271 39 H 3.529332 3.959188 5.323166 6.037820 5.681616 40 O 5.729011 4.224493 3.706237 2.429519 1.391763 41 C 6.558912 5.047085 4.541136 3.282881 2.361328 42 O 6.381437 4.927483 4.507010 3.441444 2.698076 43 C 7.977363 6.461812 5.903288 4.570233 3.667752 44 H 8.687830 7.181338 6.642654 5.346362 4.487668 45 H 8.290094 6.777233 6.029142 4.641581 3.979619 46 H 8.213830 6.728406 6.327997 5.041972 3.948743 47 H 4.724746 3.410857 2.155121 1.090800 2.140380 48 H 2.811881 2.160696 1.091553 2.149938 3.409911 49 H 1.104313 2.133006 2.856752 4.119967 4.735072 50 H 1.098235 2.163393 2.879209 4.224343 4.920226 6 7 8 9 10 6 C 0.000000 7 C 1.375972 0.000000 8 C 2.365753 1.520730 0.000000 9 C 3.536874 2.423114 1.542110 0.000000 10 C 4.158917 2.799621 2.482341 1.558987 0.000000 11 H 5.153947 3.817209 3.429268 2.153637 1.105560 12 N 4.628681 3.333211 2.865331 2.531170 1.483716 13 C 4.588676 3.522277 2.565018 2.684237 2.468206 14 C 3.316428 2.557512 1.555556 2.540165 2.923570 15 H 3.138098 2.565927 2.188722 3.361865 3.467133 16 H 3.854848 3.387083 2.201582 3.201226 3.859465 17 H 5.291164 4.321797 3.497914 3.779600 3.405861 18 H 5.226337 4.187120 2.955349 2.721040 2.805232 19 C 6.060969 4.742133 4.276189 3.674700 2.436038 20 H 6.569464 5.330369 4.868829 4.530250 3.385323 21 H 6.653243 5.334617 4.626852 3.777860 2.789302 22 H 6.369101 5.019507 4.835131 4.123171 2.651363 23 C 3.681197 2.857687 2.491898 1.514264 2.579315 24 C 3.494698 3.172000 2.839503 2.477393 3.787625 25 C 3.205785 3.239380 2.574557 2.889423 4.383784 26 C 2.264860 2.332628 1.560057 2.666448 3.946289 27 H 3.115656 3.245905 2.231658 3.332900 4.606634 28 O 1.372112 2.279385 2.405216 3.715829 4.722396 29 H 4.165984 4.037004 3.017403 3.084631 4.643364 30 O 3.599676 4.108610 3.760595 4.273371 5.713199 31 C 4.914809 5.351682 4.927153 5.165767 6.650490 32 O 5.652299 5.831740 5.222953 5.131345 6.626009 33 C 5.629648 6.341340 6.116149 6.534585 7.978189 34 H 5.686938 6.520355 6.243214 6.873686 8.328939 35 H 5.394296 6.209799 6.250838 6.702927 8.042317 36 H 6.676461 7.316032 7.022279 7.296346 8.761403 37 H 4.152736 3.999711 3.888262 3.477606 4.656092 38 H 4.435248 3.539789 3.427825 2.256741 2.765714 39 H 4.418508 3.411465 2.192459 1.103978 2.193377 40 O 2.422005 3.679424 4.777662 5.897798 6.441636 41 C 3.195813 4.437956 5.417340 6.721127 7.207367 42 O 3.315121 4.353155 5.276599 6.659130 6.984626 43 C 4.491101 5.810458 6.699718 7.995464 8.606242 44 H 5.231766 6.510132 7.330947 8.709702 9.276518 45 H 5.022129 6.301035 7.336406 8.526456 9.069735 46 H 4.547987 5.919948 6.636198 7.910123 8.704399 47 H 3.362495 3.820571 5.324323 6.031502 5.966094 48 H 3.849523 3.364296 4.747083 4.925609 4.317211 49 H 4.313083 3.162048 3.755563 3.016195 2.193206 50 H 4.507855 3.273676 3.865888 3.505716 2.184930 11 12 13 14 15 11 H 0.000000 12 N 2.127776 0.000000 13 C 3.153062 1.455962 0.000000 14 C 3.874822 2.452366 1.532725 0.000000 15 H 4.506751 2.830297 2.169872 1.098458 0.000000 16 H 4.709733 3.374556 2.136436 1.101274 1.761020 17 H 4.034681 2.092766 1.099867 2.157948 2.401671 18 H 3.193828 2.133194 1.110763 2.184777 3.075543 19 C 2.441693 1.454975 2.414675 3.762868 4.113471 20 H 3.528440 2.099385 2.650204 4.032661 4.204807 21 H 2.450999 2.145975 2.749162 4.187505 4.758410 22 H 2.465947 2.103934 3.365803 4.548650 4.793739 23 C 2.838427 3.885742 4.197141 3.870955 4.591008 24 C 4.156984 4.957978 5.007216 4.331252 5.011623 25 C 4.957286 5.207062 4.841216 3.856424 4.529059 26 C 4.784307 4.399356 3.856713 2.580823 3.092049 27 H 5.418930 4.803667 3.939967 2.647903 3.198248 28 O 5.675583 5.122004 4.713154 3.270971 3.305420 29 H 5.077729 5.372271 4.837055 4.039968 4.883845 30 O 6.316268 6.530755 6.131499 4.978511 5.484746 31 C 7.094508 7.570048 7.180967 6.150499 6.752453 32 O 6.893568 7.612240 7.254648 6.436371 7.185384 33 C 8.486181 8.870543 8.461062 7.298343 7.764122 34 H 8.929551 9.068854 8.515014 7.256657 7.652356 35 H 8.583111 8.996540 8.723573 7.521454 7.881491 36 H 9.175882 9.705633 9.298951 8.211791 8.744370 37 H 4.903156 5.926686 6.071288 5.403163 6.036059 38 H 2.687107 4.224074 4.826154 4.725789 5.392978 39 H 2.439264 2.842558 2.649928 2.782512 3.797608 40 O 7.401384 6.909358 6.915363 5.587754 5.165696 41 C 8.239127 7.425984 7.281518 5.900357 5.292719 42 O 8.061921 6.968989 6.775542 5.453330 4.676915 43 C 9.616573 8.878259 8.664707 7.228504 6.671932 44 H 10.323172 9.399386 9.099862 7.663616 7.014925 45 H 10.040325 9.443723 9.370676 7.983390 7.432077 46 H 9.684315 9.055083 8.743952 7.257265 6.840054 47 H 6.802174 6.492186 7.026121 6.113666 5.604312 48 H 4.958012 4.907439 5.865071 5.466185 5.128879 49 H 2.369002 3.370059 4.536129 4.640094 4.879972 50 H 2.649316 2.518627 3.843036 4.166714 4.136497 16 17 18 19 20 16 H 0.000000 17 H 2.523400 0.000000 18 H 2.391959 1.767179 0.000000 19 C 4.542691 2.614908 2.729867 0.000000 20 H 4.713209 2.370248 3.068979 1.098730 0.000000 21 H 4.802692 3.035102 2.597836 1.109264 1.787458 22 H 5.438407 3.609356 3.746835 1.098763 1.769977 23 C 4.444157 5.290040 4.172006 4.920092 5.872183 24 C 4.683713 6.074737 4.957465 6.110896 6.997132 25 C 3.889386 5.808009 4.773485 6.480733 7.210085 26 C 2.616941 4.691719 4.043634 5.787354 6.345698 27 H 2.217695 4.628691 3.997972 6.129779 6.565577 28 O 3.411820 5.412569 5.151087 6.572751 7.053028 29 H 3.869112 5.784034 4.524339 6.525688 7.240569 30 O 4.900886 7.037326 6.117081 7.851542 8.550573 31 C 6.007783 8.120688 7.013585 8.808072 9.566848 32 O 6.293010 8.236035 6.923539 8.723758 9.540076 33 C 7.112802 9.352174 8.371951 10.165922 10.890757 34 H 6.946413 9.320204 8.455329 10.404049 11.041462 35 H 7.468209 9.626731 8.751975 10.321872 11.064800 36 H 7.994834 10.211444 9.118798 10.948107 11.707946 37 H 5.751320 7.145061 6.006859 7.023867 7.955421 38 H 5.397123 5.901156 4.800662 5.039153 6.075058 39 H 3.145269 3.712475 2.232040 3.744513 4.562085 40 O 5.991247 7.491896 7.612031 8.303047 8.742309 41 C 6.186779 7.685766 8.046278 8.808856 9.094939 42 O 5.749342 7.028018 7.626555 8.298789 8.453984 43 C 7.390357 9.073540 9.368668 10.279309 10.573922 44 H 7.752724 9.393573 9.836166 10.777675 10.972497 45 H 8.241710 9.823132 10.095590 10.822051 11.163987 46 H 7.306107 9.219856 9.338578 10.491222 10.840483 47 H 6.896236 7.577038 7.871642 7.653729 8.119994 48 H 6.481763 6.447271 6.691653 5.791728 6.350899 49 H 5.648921 5.379646 4.992150 4.042913 4.965207 50 H 5.260289 4.398253 4.572384 3.058762 3.724345 21 22 23 24 25 21 H 0.000000 22 H 1.790247 0.000000 23 C 4.961026 5.148565 0.000000 24 C 6.156481 6.415310 1.336124 0.000000 25 C 6.547492 6.989709 2.482789 1.514139 0.000000 26 C 6.039164 6.382242 2.988762 2.580589 1.552320 27 H 6.307814 6.865373 3.859135 3.440529 2.151496 28 O 7.014103 7.061340 3.878851 3.363391 2.496961 29 H 6.420791 7.137095 2.860078 2.105788 1.105084 30 O 7.963481 8.335454 3.688248 2.460738 1.428606 31 C 8.793242 9.280013 4.361758 3.056020 2.376772 32 O 8.563895 9.194314 4.248107 3.062545 2.695427 33 C 10.217847 10.621127 5.715846 4.384173 3.693476 34 H 10.491920 10.935362 6.263141 4.970679 3.991890 35 H 10.464155 10.685915 5.784608 4.469492 3.997828 36 H 10.919727 11.399685 6.392358 5.069308 4.506741 37 H 7.045794 7.230503 2.108553 1.088165 2.244804 38 H 5.042872 5.056203 1.090447 2.107279 3.480749 39 H 3.550314 4.365999 2.114080 2.906514 3.105424 40 O 8.986059 8.492379 5.741383 5.264053 4.948579 41 C 9.552507 9.068329 6.794861 6.356571 5.825291 42 O 9.105958 8.592740 6.991474 6.735143 6.163915 43 C 10.988782 10.555143 7.933892 7.311036 6.689220 44 H 11.519142 11.094844 8.784168 8.201946 7.479968 45 H 11.555674 11.000988 8.328940 7.710803 7.262797 46 H 11.110909 10.830253 7.756376 6.977004 6.238826 47 H 8.482805 7.506037 5.870497 5.897520 6.189761 48 H 6.628725 5.406300 4.916895 5.489658 6.175245 49 H 4.524025 3.654164 2.950815 4.040776 5.095839 50 H 3.892697 2.600784 4.109781 5.208093 5.912951 26 27 28 29 30 26 C 0.000000 27 H 1.097476 0.000000 28 O 1.445804 2.039249 0.000000 29 H 2.141242 2.278575 3.352775 0.000000 30 O 2.415758 2.805258 2.687480 2.058838 0.000000 31 C 3.660542 3.916322 4.043500 2.547973 1.358228 32 O 4.165825 4.393313 4.859553 2.473386 2.267190 33 C 4.731304 4.918612 4.729498 3.976492 2.356133 34 H 4.742591 4.730615 4.623231 4.232413 2.625181 35 H 4.948678 5.317109 4.692422 4.528395 2.649705 36 H 5.675603 5.819919 5.789284 4.617781 3.291180 37 H 3.503908 4.344232 4.061723 2.793362 2.650128 38 H 4.054621 4.947460 4.827879 3.829508 4.560770 39 H 3.039757 3.401194 4.327683 2.893374 4.532420 40 O 4.307193 4.965940 2.939037 5.992832 4.657813 41 C 4.935795 5.367288 3.505011 6.784883 5.520393 42 O 5.023632 5.354457 3.697838 7.048998 6.084177 43 C 5.980275 6.312868 4.541252 7.625767 6.086957 44 H 6.637767 6.840282 5.218870 8.358023 6.910231 45 H 6.685298 7.136519 5.253521 8.258150 6.624094 46 H 5.690177 5.950805 4.310798 7.124778 5.452476 47 H 5.587933 6.477507 4.592423 7.244862 6.337973 48 H 5.629545 6.593978 5.203953 7.068176 6.818449 49 H 4.937523 5.882620 5.282584 5.670947 6.155536 50 H 5.297708 6.083608 5.548127 6.446150 7.035864 31 32 33 34 35 31 C 0.000000 32 O 1.209585 0.000000 33 C 1.510740 2.425551 0.000000 34 H 2.156267 3.139600 1.097752 0.000000 35 H 2.153805 3.122007 1.097823 1.778419 0.000000 36 H 2.142560 2.586216 1.094753 1.785464 1.786630 37 H 2.856602 2.785879 4.041848 4.823647 4.006008 38 H 5.083408 4.857159 6.393529 7.054557 6.374699 39 H 5.262405 5.040824 6.710919 7.022010 7.045269 40 O 5.791250 6.800937 5.902816 5.841185 5.320320 41 C 6.688987 7.750037 6.707800 6.441200 6.206620 42 O 7.345016 8.343476 7.523644 7.211584 7.136109 43 C 7.082468 8.234533 6.772907 6.396518 6.192434 44 H 7.924196 9.082592 7.595774 7.106827 7.089563 45 H 7.542945 8.685455 7.159304 6.895501 6.438966 46 H 6.334207 7.520280 5.881046 5.434237 5.333856 47 H 7.443355 8.216483 7.827842 8.026107 7.172804 48 H 7.896364 8.360489 8.680364 9.038117 8.197931 49 H 7.023542 7.082543 8.184397 8.703766 7.974456 50 H 8.084836 8.243984 9.237070 9.590369 9.069486 36 37 38 39 40 36 H 0.000000 37 H 4.597498 0.000000 38 H 6.986323 2.437452 0.000000 39 H 7.380979 3.886330 2.806059 0.000000 40 O 6.953881 5.537936 6.341280 6.791291 0.000000 41 C 7.773608 6.736779 7.474177 7.554850 1.369507 42 O 8.610429 7.272041 7.698864 7.467563 2.275550 43 C 7.772103 7.550222 8.618913 8.782012 2.363252 44 H 8.588256 8.512572 9.511385 9.458677 3.300170 45 H 8.111234 7.830398 8.907495 9.380014 2.649219 46 H 6.848582 7.156612 8.492988 8.615881 2.633381 47 H 8.810410 6.136205 6.083435 7.108208 2.649091 48 H 9.600237 5.859230 4.837445 6.010081 4.574183 49 H 8.951555 4.508904 2.529841 3.928223 6.071502 50 H 10.098685 5.891170 4.001764 4.346675 6.304707 41 42 43 44 45 41 C 0.000000 42 O 1.206388 0.000000 43 C 1.510086 2.422181 0.000000 44 H 2.142200 2.584077 1.094537 0.000000 45 H 2.155658 3.124318 1.098208 1.785843 0.000000 46 H 2.152642 3.129983 1.097860 1.786076 1.779607 47 H 3.375642 3.633041 4.463228 5.221098 4.296502 48 H 5.376860 5.320773 6.688502 7.410258 6.689462 49 H 7.056452 7.033242 8.400520 9.198388 8.602561 50 H 7.006096 6.686379 8.468861 9.103564 8.760326 46 47 48 49 50 46 H 0.000000 47 H 5.073956 0.000000 48 H 7.191622 2.472411 0.000000 49 H 8.599851 4.890062 2.867938 0.000000 50 H 8.821681 4.986652 2.813800 1.762805 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.741714 -0.868693 1.569589 2 6 0 1.350961 -1.368429 1.215123 3 6 0 0.668816 -2.356119 1.932171 4 6 0 -0.665250 -2.641949 1.653608 5 6 0 -1.376641 -1.931056 0.688549 6 6 0 -0.684924 -0.965754 -0.029137 7 6 0 0.653093 -0.742953 0.201882 8 6 0 1.151035 0.352359 -0.728152 9 6 0 2.115728 1.187859 0.137531 10 6 0 3.253644 0.220598 0.584742 11 1 0 4.007350 0.838940 1.106127 12 7 0 3.887580 -0.480047 -0.559213 13 6 0 3.417232 -0.038327 -1.864388 14 6 0 1.898333 -0.215228 -1.968775 15 1 0 1.651722 -1.277509 -2.100502 16 1 0 1.572109 0.295438 -2.888342 17 1 0 3.902545 -0.641437 -2.645693 18 1 0 3.700190 1.016327 -2.067943 19 6 0 5.339644 -0.468395 -0.467954 20 1 0 5.767327 -1.102161 -1.257026 21 1 0 5.771057 0.548345 -0.570861 22 1 0 5.661943 -0.884848 0.496396 23 6 0 1.345991 1.809648 1.283776 24 6 0 0.095747 2.246023 1.105746 25 6 0 -0.549719 2.228570 -0.263811 26 6 0 -0.228906 0.969664 -1.113477 27 1 0 -0.288832 1.263817 -2.169099 28 8 0 -1.204647 -0.083436 -0.942423 29 1 0 -0.121621 3.086942 -0.812574 30 8 0 -1.968489 2.391545 -0.225789 31 6 0 -2.439729 3.623321 0.098932 32 8 0 -1.732263 4.577116 0.328850 33 6 0 -3.950293 3.617659 0.121290 34 1 0 -4.348198 3.305422 -0.853000 35 1 0 -4.317495 2.916574 0.882116 36 1 0 -4.317974 4.622708 0.351877 37 1 0 -0.458163 2.687926 1.931583 38 1 0 1.820348 1.887902 2.262519 39 1 0 2.543504 2.022082 -0.445433 40 8 0 -2.736024 -2.147570 0.483117 41 6 0 -3.096126 -3.004282 -0.522825 42 8 0 -2.308406 -3.602262 -1.213686 43 6 0 -4.600511 -3.082166 -0.628269 44 1 0 -4.877516 -3.756954 -1.444321 45 1 0 -5.032512 -3.456880 0.309294 46 1 0 -5.019739 -2.087099 -0.826725 47 1 0 -1.193708 -3.396325 2.237984 48 1 0 1.170149 -2.881062 2.747395 49 1 0 2.700642 -0.460445 2.594847 50 1 0 3.453418 -1.704615 1.598428 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2275476 0.1802594 0.1200923 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2648.5598364406 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 2.87D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999441 -0.005162 -0.002781 0.032922 Ang= -3.83 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) = -1244.92795034 A.U. after 13 cycles NFock= 13 Conv=0.43D-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 0.001599009 0.005945639 0.002512286 2 6 0.000019862 -0.003178414 -0.006967251 3 6 0.006875373 0.001688432 -0.002629318 4 6 0.008751540 0.001167423 0.004780315 5 6 -0.003748964 -0.004636738 -0.000729316 6 6 -0.004771133 0.003627414 0.006590399 7 6 -0.003806507 -0.006516791 -0.005919211 8 6 0.004957194 -0.000788547 0.005543146 9 6 -0.004221591 0.005676641 0.000273401 10 6 0.006035311 0.001479272 -0.001266947 11 1 0.000534798 -0.001702668 0.002054910 12 7 -0.004424263 -0.000402915 -0.002464868 13 6 -0.000663020 -0.000314508 0.001055686 14 6 -0.006065678 -0.005052061 -0.000145253 15 1 -0.000250225 0.001867283 -0.002146363 16 1 0.002369774 0.001835530 0.000353950 17 1 0.001925607 0.002122508 -0.000874247 18 1 -0.000453793 -0.001444866 0.001515760 19 6 0.001742908 -0.002229753 -0.000336773 20 1 -0.000054623 0.001962986 0.000345615 21 1 0.001117559 -0.000601004 -0.000393641 22 1 -0.002013852 0.000548978 0.000629002 23 6 0.000262001 0.000646613 -0.000729641 24 6 0.004051225 0.001161624 0.000211332 25 6 -0.002991351 -0.000435937 -0.010829068 26 6 -0.007536022 0.002586417 -0.004896078 27 1 0.004168260 -0.000832545 0.000309070 28 8 0.003409952 0.001325505 0.004398915 29 1 0.001704559 -0.000382834 0.003257503 30 8 0.002320657 0.002520659 0.004330181 31 6 -0.000419497 -0.001813514 0.002408394 32 8 -0.000679156 0.000619783 -0.001615865 33 6 -0.001783228 0.003879341 0.002098606 34 1 0.002532689 0.000039555 -0.001258054 35 1 -0.001886678 -0.001782263 -0.000297448 36 1 0.001053581 -0.002164762 -0.001170989 37 1 -0.002378064 -0.001206084 0.000691822 38 1 -0.001355394 -0.000753280 0.000600388 39 1 0.002592171 -0.004453927 -0.000859646 40 8 0.002003250 0.003907060 0.001235997 41 6 -0.001750579 -0.005223901 0.001865005 42 8 0.000211748 0.002469522 -0.000013613 43 6 -0.000418740 -0.000523768 0.003511521 44 1 0.000536781 0.001093795 -0.002644385 45 1 -0.002320832 0.000634122 -0.001311039 46 1 0.002553388 -0.000176346 -0.000912688 47 1 -0.003040856 -0.000786324 -0.000854520 48 1 -0.002317716 -0.000422556 0.001735734 49 1 -0.001255178 -0.002065036 0.000276928 50 1 -0.002722257 0.001085238 -0.001319645 ------------------------------------------------------------------- Cartesian Forces: Max 0.010829068 RMS 0.002962125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006732744 RMS 0.001308898 Search for a local minimum. Step number 2 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.70D-02 DEPred=-2.84D-02 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 5.0454D-01 1.0508D+00 Trust test= 9.51D-01 RLast= 3.50D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00446 0.00569 0.00572 0.00639 0.00772 Eigenvalues --- 0.00953 0.00954 0.00958 0.01183 0.01260 Eigenvalues --- 0.01308 0.01443 0.01460 0.01750 0.01831 Eigenvalues --- 0.02086 0.02133 0.02164 0.02167 0.02306 Eigenvalues --- 0.02394 0.02681 0.02777 0.02810 0.02817 Eigenvalues --- 0.02838 0.03028 0.03517 0.03783 0.03932 Eigenvalues --- 0.04083 0.04225 0.04480 0.04549 0.04738 Eigenvalues --- 0.04974 0.05400 0.05510 0.05656 0.05830 Eigenvalues --- 0.06071 0.06475 0.06912 0.07136 0.07140 Eigenvalues --- 0.07258 0.07272 0.07321 0.07324 0.07547 Eigenvalues --- 0.07795 0.08236 0.08499 0.09104 0.09287 Eigenvalues --- 0.09341 0.09496 0.10227 0.10894 0.12675 Eigenvalues --- 0.14858 0.15374 0.15902 0.15970 0.15985 Eigenvalues --- 0.15988 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16021 Eigenvalues --- 0.16094 0.17089 0.18261 0.19485 0.20849 Eigenvalues --- 0.21658 0.22543 0.24050 0.24385 0.24603 Eigenvalues --- 0.24948 0.24985 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25223 0.25635 0.26604 0.26892 Eigenvalues --- 0.27022 0.28115 0.29007 0.29748 0.30413 Eigenvalues --- 0.30855 0.30874 0.30932 0.31487 0.31733 Eigenvalues --- 0.31792 0.31892 0.31946 0.31973 0.31998 Eigenvalues --- 0.32028 0.32033 0.32055 0.32076 0.32093 Eigenvalues --- 0.32128 0.32156 0.32166 0.32184 0.32198 Eigenvalues --- 0.32204 0.32243 0.33174 0.33263 0.33343 Eigenvalues --- 0.33379 0.34089 0.36007 0.37491 0.38133 Eigenvalues --- 0.42491 0.45837 0.47796 0.50315 0.51760 Eigenvalues --- 0.52086 0.52107 0.53776 0.55039 0.55305 Eigenvalues --- 0.56199 0.58839 0.99639 0.99946 RFO step: Lambda=-4.50929426D-03 EMin= 4.45832461D-03 Quartic linear search produced a step of 0.19299. Iteration 1 RMS(Cart)= 0.06155882 RMS(Int)= 0.00209186 Iteration 2 RMS(Cart)= 0.00297003 RMS(Int)= 0.00016405 Iteration 3 RMS(Cart)= 0.00000763 RMS(Int)= 0.00016402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87187 -0.00075 0.00347 -0.00964 -0.00592 2.86595 R2 2.93884 -0.00122 0.00265 -0.00903 -0.00624 2.93260 R3 2.08685 -0.00239 -0.00403 -0.00446 -0.00849 2.07836 R4 2.07536 -0.00172 -0.00633 0.00043 -0.00589 2.06947 R5 2.64225 0.00656 0.02017 -0.00712 0.01306 2.65531 R6 2.60816 0.00471 0.01503 -0.00613 0.00881 2.61698 R7 2.63143 0.00485 0.01764 -0.00865 0.00916 2.64059 R8 2.06274 -0.00282 -0.00446 -0.00519 -0.00965 2.05308 R9 2.63397 0.00473 0.01689 -0.00817 0.00888 2.64286 R10 2.06131 -0.00304 -0.00477 -0.00565 -0.01042 2.05089 R11 2.62213 0.00179 0.01529 -0.01227 0.00300 2.62513 R12 2.63005 0.00204 0.00919 -0.00493 0.00426 2.63431 R13 2.60021 0.00673 0.01509 -0.00094 0.01423 2.61444 R14 2.59291 -0.00132 0.00422 -0.00642 -0.00183 2.59108 R15 2.87376 -0.00095 0.00419 -0.00743 -0.00357 2.87019 R16 2.91416 0.00142 0.00504 0.00622 0.01088 2.92504 R17 2.93957 0.00212 0.00535 0.00408 0.00953 2.94911 R18 2.94808 0.00024 0.00342 -0.00280 0.00045 2.94853 R19 2.94606 0.00073 0.00275 -0.00565 -0.00288 2.94318 R20 2.86154 0.00020 0.00226 -0.00284 -0.00069 2.86085 R21 2.08622 -0.00226 -0.00423 -0.00375 -0.00799 2.07823 R22 2.08920 -0.00258 -0.00441 -0.00480 -0.00921 2.08000 R23 2.80382 0.00206 0.00574 -0.00063 0.00503 2.80885 R24 2.75137 0.00050 0.00236 0.00244 0.00469 2.75606 R25 2.74950 -0.00009 -0.00031 0.00006 -0.00025 2.74925 R26 2.89643 -0.00045 -0.00154 0.00151 0.00009 2.89652 R27 2.07845 -0.00237 -0.00615 -0.00218 -0.00833 2.07012 R28 2.09904 -0.00106 -0.00194 -0.00181 -0.00375 2.09529 R29 2.07579 -0.00251 -0.00636 -0.00242 -0.00878 2.06701 R30 2.08111 -0.00221 -0.00499 -0.00277 -0.00776 2.07334 R31 2.07630 -0.00193 -0.00578 -0.00090 -0.00667 2.06963 R32 2.09621 -0.00076 -0.00217 -0.00047 -0.00264 2.09356 R33 2.07636 -0.00201 -0.00589 -0.00108 -0.00697 2.06939 R34 2.52491 -0.00063 -0.00160 -0.00067 -0.00241 2.52250 R35 2.06065 -0.00158 -0.00452 -0.00075 -0.00527 2.05537 R36 2.86131 -0.00074 0.00125 -0.00475 -0.00353 2.85777 R37 2.05633 -0.00176 -0.00549 -0.00038 -0.00587 2.05046 R38 2.93346 0.00014 0.00200 -0.00087 0.00128 2.93474 R39 2.08831 -0.00307 -0.00501 -0.00601 -0.01102 2.07729 R40 2.69967 0.00452 0.00358 0.00868 0.01226 2.71193 R41 2.07393 -0.00344 -0.00747 -0.00474 -0.01221 2.06172 R42 2.73217 0.00475 0.00596 0.00729 0.01319 2.74536 R43 2.56668 -0.00066 -0.00221 0.00082 -0.00139 2.56528 R44 2.28578 0.00184 -0.00018 0.00236 0.00218 2.28796 R45 2.85488 -0.00058 -0.00151 -0.00060 -0.00211 2.85277 R46 2.07445 -0.00209 -0.00583 -0.00140 -0.00723 2.06722 R47 2.07458 -0.00201 -0.00583 -0.00113 -0.00696 2.06762 R48 2.06878 -0.00240 -0.00696 -0.00135 -0.00831 2.06047 R49 2.58799 0.00183 0.00199 0.00206 0.00405 2.59205 R50 2.27974 -0.00234 -0.00152 -0.00121 -0.00273 2.27702 R51 2.85365 -0.00101 -0.00168 -0.00205 -0.00373 2.84992 R52 2.06838 -0.00252 -0.00718 -0.00155 -0.00873 2.05965 R53 2.07531 -0.00211 -0.00585 -0.00146 -0.00731 2.06800 R54 2.07465 -0.00209 -0.00589 -0.00134 -0.00723 2.06743 A1 1.96477 0.00090 0.00256 0.00344 0.00572 1.97049 A2 1.87976 0.00065 0.00197 0.00879 0.01074 1.89050 A3 1.92717 0.00074 0.00103 0.00930 0.01032 1.93749 A4 1.91904 -0.00021 0.00199 0.00097 0.00280 1.92184 A5 1.91393 -0.00244 -0.00721 -0.02334 -0.03040 1.88353 A6 1.85575 0.00039 -0.00018 0.00139 0.00103 1.85677 A7 2.16414 0.00177 0.00505 0.00038 0.00544 2.16958 A8 2.07708 -0.00157 -0.00542 -0.00436 -0.01014 2.06694 A9 2.03748 -0.00026 0.00014 0.00058 0.00031 2.03779 A10 2.10576 -0.00014 -0.00004 0.00024 0.00016 2.10592 A11 2.09284 0.00055 0.00112 0.00234 0.00345 2.09628 A12 2.08369 -0.00040 -0.00104 -0.00220 -0.00325 2.08044 A13 2.12091 -0.00095 -0.00258 -0.00355 -0.00602 2.11489 A14 2.09316 0.00123 0.00361 0.00445 0.00798 2.10114 A15 2.06734 -0.00030 -0.00109 -0.00143 -0.00261 2.06473 A16 2.04710 0.00214 0.00230 0.00678 0.00871 2.05581 A17 2.11924 -0.00189 -0.00149 -0.00746 -0.00920 2.11005 A18 2.11623 -0.00029 -0.00090 -0.00061 -0.00178 2.11446 A19 2.10664 -0.00092 0.00006 -0.00529 -0.00553 2.10111 A20 2.21779 0.00066 0.00158 -0.00301 -0.00108 2.21671 A21 1.95623 0.00027 -0.00163 0.00874 0.00706 1.96328 A22 2.14309 0.00001 -0.00020 -0.00212 -0.00231 2.14079 A23 2.22663 0.00070 0.00180 0.00215 0.00357 2.23020 A24 1.90959 -0.00078 -0.00182 -0.00299 -0.00513 1.90446 A25 1.82528 0.00001 0.00091 0.02248 0.02352 1.84880 A26 1.96303 -0.00026 0.00007 -0.00304 -0.00272 1.96031 A27 1.71775 0.00099 0.00198 0.01285 0.01477 1.73252 A28 1.92290 -0.00008 -0.00126 -0.01399 -0.01559 1.90731 A29 2.06873 -0.00104 -0.00217 -0.01181 -0.01418 2.05455 A30 1.95232 0.00045 0.00094 -0.00117 -0.00045 1.95186 A31 1.85614 -0.00010 0.00021 -0.00347 -0.00378 1.85236 A32 1.90648 0.00066 0.00260 0.01996 0.02268 1.92916 A33 1.93411 0.00010 -0.00008 -0.00920 -0.00994 1.92417 A34 1.99177 -0.00062 -0.00095 0.00487 0.00378 1.99555 A35 1.91504 -0.00092 -0.00329 -0.03093 -0.03404 1.88101 A36 1.86127 0.00088 0.00155 0.01817 0.01974 1.88101 A37 1.95624 0.00070 0.00140 0.01319 0.01441 1.97065 A38 1.89390 -0.00028 -0.00057 -0.00389 -0.00431 1.88959 A39 1.87354 0.00078 0.00504 0.01118 0.01624 1.88979 A40 1.86072 -0.00001 -0.00088 0.00534 0.00431 1.86502 A41 1.96457 -0.00103 -0.00423 -0.02006 -0.02425 1.94032 A42 1.91393 -0.00017 -0.00076 -0.00598 -0.00681 1.90712 A43 1.99310 0.00057 0.00232 0.01036 0.01226 2.00536 A44 1.95440 -0.00044 -0.00049 0.00932 0.00852 1.96293 A45 1.95649 0.00073 0.00127 0.01257 0.01357 1.97006 A46 1.92428 0.00049 0.00112 0.00323 0.00431 1.92859 A47 1.90486 -0.00131 -0.00274 -0.01872 -0.02141 1.88345 A48 1.94985 0.00096 0.00417 0.01434 0.01853 1.96838 A49 1.90244 0.00076 0.00147 0.00257 0.00409 1.90653 A50 1.92789 -0.00087 -0.00333 -0.00011 -0.00364 1.92424 A51 1.85258 -0.00007 -0.00083 -0.00206 -0.00280 1.84978 A52 1.96021 -0.00044 -0.00048 -0.00312 -0.00374 1.95647 A53 1.91840 -0.00041 0.00027 -0.00987 -0.00970 1.90870 A54 1.93312 -0.00062 -0.00075 -0.00682 -0.00757 1.92555 A55 1.92012 0.00013 -0.00132 -0.00916 -0.01048 1.90964 A56 1.87224 0.00098 0.00178 0.02026 0.02201 1.89425 A57 1.85646 0.00044 0.00057 0.00998 0.01055 1.86701 A58 1.91645 -0.00054 -0.00233 -0.00023 -0.00257 1.91388 A59 1.97106 0.00149 0.00560 0.00407 0.00968 1.98074 A60 1.92277 -0.00053 -0.00172 -0.00254 -0.00426 1.91852 A61 1.88672 -0.00031 -0.00069 -0.00033 -0.00102 1.88570 A62 1.87288 0.00068 0.00135 0.00441 0.00575 1.87863 A63 1.89099 -0.00083 -0.00236 -0.00533 -0.00767 1.88331 A64 2.10470 0.00004 -0.00045 0.00089 0.00034 2.10504 A65 2.08032 -0.00032 0.00054 -0.00295 -0.00237 2.07796 A66 2.09810 0.00028 -0.00009 0.00212 0.00208 2.10018 A67 2.11256 -0.00082 -0.00070 -0.00268 -0.00333 2.10923 A68 2.10345 0.00235 0.00307 0.01194 0.01494 2.11839 A69 2.06479 -0.00156 -0.00244 -0.01020 -0.01270 2.05209 A70 2.00021 0.00132 0.00291 0.00652 0.00918 2.00938 A71 1.84946 0.00099 0.00243 0.02242 0.02501 1.87447 A72 1.98010 -0.00035 0.00091 -0.00984 -0.00901 1.97109 A73 1.85257 -0.00067 -0.00208 -0.00164 -0.00409 1.84848 A74 1.88844 -0.00138 -0.00477 -0.01078 -0.01541 1.87303 A75 1.88528 0.00008 0.00060 -0.00603 -0.00554 1.87974 A76 1.94821 -0.00040 -0.00114 0.01073 0.00975 1.95796 A77 1.97353 -0.00012 -0.00042 -0.00603 -0.00657 1.96696 A78 1.85409 0.00039 0.00122 0.00274 0.00346 1.85755 A79 1.87321 0.00072 0.00063 0.00722 0.00774 1.88095 A80 1.96760 0.00024 0.00204 0.00089 0.00302 1.97062 A81 1.84645 -0.00087 -0.00235 -0.01732 -0.01942 1.82702 A82 1.86659 -0.00065 0.00117 0.00414 0.00457 1.87116 A83 2.04248 -0.00073 -0.00187 -0.00139 -0.00326 2.03921 A84 2.16233 -0.00038 -0.00401 0.00255 -0.00146 2.16087 A85 1.92522 0.00023 0.00043 0.00061 0.00104 1.92626 A86 2.19562 0.00015 0.00357 -0.00315 0.00042 2.19604 A87 1.92875 -0.00053 0.00010 -0.00562 -0.00557 1.92319 A88 1.92527 -0.00039 0.00009 -0.00540 -0.00536 1.91991 A89 1.91293 -0.00097 -0.00297 0.00052 -0.00245 1.91048 A90 1.88831 -0.00083 -0.00307 -0.01069 -0.01386 1.87444 A91 1.90321 0.00154 0.00334 0.01224 0.01558 1.91879 A92 1.90495 0.00122 0.00260 0.00924 0.01185 1.91680 A93 2.05168 0.00010 0.00940 -0.00965 -0.00025 2.05143 A94 2.16401 0.00003 -0.00330 0.00366 0.00036 2.16437 A95 1.92357 -0.00191 -0.00009 -0.00881 -0.00890 1.91467 A96 2.19560 0.00189 0.00339 0.00515 0.00853 2.20413 A97 1.91344 -0.00149 -0.00291 -0.00374 -0.00665 1.90680 A98 1.92823 -0.00030 0.00022 -0.00448 -0.00430 1.92393 A99 1.92441 -0.00027 -0.00008 -0.00357 -0.00369 1.92072 A100 1.90350 0.00144 0.00272 0.01065 0.01337 1.91687 A101 1.90431 0.00155 0.00310 0.01171 0.01482 1.91913 A102 1.88954 -0.00087 -0.00295 -0.01023 -0.01326 1.87628 D1 3.12970 -0.00030 -0.00227 -0.00109 -0.00331 3.12639 D2 -0.11694 -0.00099 -0.00524 -0.04075 -0.04594 -0.16288 D3 -1.03512 0.00044 0.00304 0.00828 0.01136 -1.02377 D4 2.00142 -0.00024 0.00007 -0.03139 -0.03127 1.97015 D5 0.98426 0.00167 0.00447 0.01987 0.02447 1.00872 D6 -2.26239 0.00098 0.00150 -0.01980 -0.01816 -2.28054 D7 0.66150 0.00098 0.00511 0.02677 0.03203 0.69352 D8 2.71165 0.00120 0.00450 0.03863 0.04313 2.75478 D9 -1.50431 0.00128 0.00604 0.03561 0.04166 -1.46264 D10 -1.43434 -0.00030 -0.00033 0.01268 0.01251 -1.42183 D11 0.61581 -0.00008 -0.00093 0.02454 0.02361 0.63943 D12 2.68304 0.00000 0.00061 0.02152 0.02215 2.70519 D13 2.81433 0.00078 0.00296 0.02407 0.02714 2.84147 D14 -1.41870 0.00101 0.00236 0.03594 0.03824 -1.38046 D15 0.64853 0.00108 0.00390 0.03292 0.03678 0.68531 D16 2.99739 -0.00085 -0.00299 -0.03536 -0.03859 2.95881 D17 -0.09835 -0.00109 -0.00381 -0.04484 -0.04885 -0.14720 D18 -0.04134 -0.00010 0.00019 0.00376 0.00398 -0.03736 D19 -3.13708 -0.00034 -0.00062 -0.00572 -0.00628 3.13982 D20 -2.93570 0.00158 0.00574 0.06511 0.07067 -2.86504 D21 0.10121 0.00062 0.00239 0.02486 0.02703 0.12823 D22 0.10839 0.00107 0.00325 0.02831 0.03163 0.14002 D23 -3.13788 0.00011 -0.00009 -0.01194 -0.01202 3.13329 D24 -0.03679 -0.00054 -0.00208 -0.02157 -0.02366 -0.06046 D25 -3.11330 -0.00026 -0.00089 -0.01185 -0.01271 -3.12601 D26 3.05919 -0.00028 -0.00121 -0.01202 -0.01332 3.04587 D27 -0.01732 0.00000 -0.00002 -0.00230 -0.00237 -0.01969 D28 0.05044 0.00031 0.00069 0.00777 0.00844 0.05888 D29 -3.05409 0.00141 0.00485 0.04705 0.05181 -3.00228 D30 3.12788 0.00009 -0.00034 -0.00159 -0.00190 3.12598 D31 0.02336 0.00120 0.00382 0.03769 0.04146 0.06482 D32 0.01430 0.00060 0.00260 0.02352 0.02612 0.04042 D33 -3.04461 0.00042 0.00240 0.01583 0.01818 -3.02643 D34 3.11890 -0.00054 -0.00155 -0.01584 -0.01753 3.10137 D35 0.05998 -0.00072 -0.00176 -0.02353 -0.02546 0.03452 D36 -1.68013 -0.00156 -0.00510 -0.06207 -0.06699 -1.74713 D37 1.49999 -0.00047 -0.00080 -0.02139 -0.02237 1.47762 D38 -0.09714 -0.00137 -0.00481 -0.04291 -0.04770 -0.14484 D39 3.13237 -0.00063 -0.00215 -0.00938 -0.01168 3.12069 D40 2.97328 -0.00118 -0.00449 -0.03671 -0.04111 2.93217 D41 -0.08040 -0.00045 -0.00183 -0.00319 -0.00509 -0.08548 D42 2.83928 0.00108 0.00328 0.04037 0.04375 2.88303 D43 -0.22561 0.00097 0.00303 0.03376 0.03682 -0.18879 D44 -0.59217 0.00032 0.00193 0.01151 0.01377 -0.57840 D45 1.49444 0.00009 0.00102 0.00701 0.00813 1.50257 D46 -2.73030 0.00105 0.00320 0.01150 0.01466 -2.71564 D47 2.45616 -0.00051 -0.00101 -0.02436 -0.02503 2.43113 D48 -1.74042 -0.00074 -0.00192 -0.02886 -0.03066 -1.77109 D49 0.31802 0.00022 0.00026 -0.02436 -0.02414 0.29389 D50 1.05978 -0.00117 -0.00339 -0.04013 -0.04360 1.01617 D51 -1.09745 -0.00074 -0.00387 -0.05555 -0.05933 -1.15679 D52 3.14014 -0.00227 -0.00727 -0.08444 -0.09156 3.04857 D53 -1.05362 -0.00082 -0.00335 -0.04234 -0.04575 -1.09937 D54 3.07234 -0.00039 -0.00384 -0.05776 -0.06148 3.01086 D55 1.02675 -0.00193 -0.00723 -0.08665 -0.09371 0.93304 D56 2.94957 -0.00042 -0.00133 -0.01494 -0.01665 2.93292 D57 0.79234 0.00000 -0.00182 -0.03036 -0.03238 0.75997 D58 -1.25325 -0.00153 -0.00521 -0.05925 -0.06461 -1.31786 D59 -1.83209 0.00025 -0.00027 0.00938 0.00890 -1.82319 D60 0.31173 -0.00020 -0.00211 -0.01169 -0.01385 0.29788 D61 2.35813 -0.00028 -0.00170 -0.00960 -0.01135 2.34678 D62 0.19679 0.00005 0.00010 0.02650 0.02642 0.22321 D63 2.34061 -0.00039 -0.00175 0.00542 0.00367 2.34428 D64 -1.89618 -0.00048 -0.00133 0.00751 0.00617 -1.89000 D65 2.53690 -0.00108 -0.00327 -0.00392 -0.00737 2.52953 D66 -1.60246 -0.00152 -0.00511 -0.02500 -0.03013 -1.63259 D67 0.44394 -0.00161 -0.00470 -0.02291 -0.02762 0.41631 D68 1.71016 0.00041 0.00344 0.05308 0.05650 1.76666 D69 -2.45876 0.00097 0.00310 0.06605 0.06906 -2.38969 D70 -0.44109 0.00009 0.00080 0.04363 0.04437 -0.39672 D71 -0.23979 0.00015 0.00187 0.02229 0.02433 -0.21546 D72 1.87448 0.00072 0.00154 0.03527 0.03689 1.91137 D73 -2.39103 -0.00016 -0.00077 0.01284 0.01220 -2.37884 D74 -2.50644 0.00081 0.00492 0.05603 0.06119 -2.44524 D75 -0.39216 0.00138 0.00459 0.06901 0.07375 -0.31841 D76 1.62551 0.00050 0.00228 0.04659 0.04906 1.67457 D77 -1.18360 0.00017 -0.00064 0.02506 0.02464 -1.15895 D78 3.02971 0.00012 -0.00019 0.01905 0.01895 3.04867 D79 0.93053 0.00095 0.00392 0.03472 0.03850 0.96903 D80 0.91946 0.00056 0.00219 0.05057 0.05281 0.97227 D81 -1.15042 0.00051 0.00264 0.04457 0.04712 -1.10330 D82 3.03358 0.00134 0.00675 0.06024 0.06667 3.10025 D83 3.00681 0.00061 0.00115 0.05490 0.05618 3.06299 D84 0.93693 0.00057 0.00160 0.04890 0.05049 0.98742 D85 -1.16225 0.00139 0.00571 0.06457 0.07003 -1.09222 D86 -0.64222 -0.00027 0.00068 0.01590 0.01682 -0.62540 D87 2.48763 -0.00006 0.00095 0.02298 0.02394 2.51157 D88 -2.71694 -0.00021 -0.00080 0.00312 0.00286 -2.71408 D89 0.41292 0.00000 -0.00054 0.01021 0.00998 0.42289 D90 1.44885 0.00071 0.00284 0.02623 0.02954 1.47840 D91 -1.70448 0.00092 0.00310 0.03332 0.03666 -1.66782 D92 2.25699 -0.00040 -0.00136 -0.00810 -0.00976 2.24723 D93 -1.77884 0.00073 0.00198 0.02704 0.02882 -1.75002 D94 0.09627 -0.00117 -0.00400 -0.01960 -0.02338 0.07289 D95 2.34362 -0.00003 -0.00066 0.01554 0.01521 2.35883 D96 -1.97196 -0.00038 0.00039 -0.00963 -0.00942 -1.98138 D97 0.27540 0.00075 0.00373 0.02551 0.02916 0.30456 D98 -1.00566 0.00020 0.00106 0.01087 0.01210 -0.99356 D99 -3.09479 -0.00022 0.00026 0.01739 0.01775 -3.07704 D100 1.14514 0.00011 0.00048 0.02311 0.02384 1.16899 D101 3.03123 -0.00034 -0.00138 -0.02268 -0.02410 3.00713 D102 0.94209 -0.00076 -0.00217 -0.01615 -0.01844 0.92365 D103 -1.10116 -0.00043 -0.00195 -0.01043 -0.01235 -1.11351 D104 3.01604 -0.00055 -0.00274 -0.01711 -0.01986 2.99617 D105 -1.16009 -0.00032 -0.00150 -0.01496 -0.01648 -1.17656 D106 0.95694 -0.00073 -0.00191 -0.02084 -0.02278 0.93416 D107 -1.00068 0.00049 0.00111 0.01615 0.01729 -0.98339 D108 1.10638 0.00072 0.00235 0.01830 0.02068 1.12706 D109 -3.05977 0.00030 0.00195 0.01242 0.01437 -3.04540 D110 0.83820 -0.00006 -0.00050 -0.02145 -0.02191 0.81629 D111 -1.30465 0.00069 0.00046 0.00004 0.00042 -1.30423 D112 2.96620 -0.00044 -0.00052 -0.01818 -0.01874 2.94746 D113 2.92880 -0.00089 -0.00226 -0.04085 -0.04303 2.88576 D114 0.78594 -0.00014 -0.00130 -0.01936 -0.02070 0.76524 D115 -1.22639 -0.00127 -0.00228 -0.03758 -0.03986 -1.26625 D116 -1.32535 -0.00102 -0.00430 -0.04190 -0.04610 -1.37145 D117 2.81498 -0.00027 -0.00334 -0.02041 -0.02377 2.79121 D118 0.80265 -0.00140 -0.00432 -0.03862 -0.04293 0.75972 D119 -0.08105 0.00000 -0.00032 -0.00192 -0.00211 -0.08316 D120 3.13600 0.00049 0.00087 0.01324 0.01408 -3.13311 D121 3.07240 -0.00021 -0.00059 -0.00905 -0.00929 3.06311 D122 0.00626 0.00028 0.00059 0.00612 0.00690 0.01316 D123 0.69163 0.00054 0.00076 -0.01123 -0.01075 0.68089 D124 -1.34493 -0.00001 0.00017 -0.02752 -0.02781 -1.37274 D125 2.87270 -0.00055 -0.00261 -0.02914 -0.03209 2.84061 D126 -2.52378 0.00023 -0.00019 -0.02514 -0.02519 -2.54897 D127 1.72284 -0.00032 -0.00078 -0.04143 -0.04225 1.68058 D128 -0.34272 -0.00086 -0.00356 -0.04305 -0.04653 -0.38925 D129 -0.48092 -0.00048 -0.00080 -0.00032 -0.00125 -0.48217 D130 -2.65254 -0.00057 0.00003 -0.00472 -0.00485 -2.65739 D131 1.60440 -0.00009 0.00137 0.01139 0.01235 1.61675 D132 1.55385 0.00103 0.00243 0.02981 0.03218 1.58603 D133 -0.61776 0.00094 0.00327 0.02540 0.02857 -0.58919 D134 -2.64401 0.00142 0.00461 0.04152 0.04577 -2.59824 D135 -2.70943 0.00012 -0.00033 0.01684 0.01657 -2.69285 D136 1.40214 0.00003 0.00051 0.01243 0.01297 1.41511 D137 -0.62410 0.00051 0.00185 0.02855 0.03017 -0.59393 D138 1.24750 0.00149 0.00548 0.07869 0.08418 1.33167 D139 -2.79571 0.00185 0.00617 0.07110 0.07730 -2.71841 D140 -0.79725 0.00042 0.00156 0.06065 0.06217 -0.73509 D141 0.42859 -0.00072 -0.00223 -0.05071 -0.05288 0.37571 D142 -1.71043 -0.00064 -0.00287 -0.06650 -0.06936 -1.77980 D143 2.53058 -0.00111 -0.00329 -0.06504 -0.06837 2.46221 D144 0.02448 0.00014 0.00150 0.00383 0.00532 0.02980 D145 -3.12156 0.00012 0.00080 0.00395 0.00475 -3.11681 D146 -1.01163 0.00086 0.00233 0.01010 0.01238 -0.99925 D147 1.07571 -0.00076 -0.00138 -0.01025 -0.01158 1.06412 D148 -3.10957 -0.00010 0.00002 -0.00187 -0.00185 -3.11142 D149 2.12541 0.00084 0.00160 0.01024 0.01179 2.13720 D150 -2.07044 -0.00077 -0.00211 -0.01010 -0.01217 -2.08261 D151 0.02747 -0.00012 -0.00071 -0.00173 -0.00244 0.02503 D152 0.03296 -0.00027 -0.00071 -0.00999 -0.01071 0.02224 D153 -3.10955 -0.00032 -0.00140 -0.01330 -0.01469 -3.12424 D154 3.12660 0.00012 0.00062 0.00684 0.00746 3.13406 D155 -1.05828 0.00077 0.00227 0.01483 0.01707 -1.04121 D156 1.02970 -0.00068 -0.00133 -0.00303 -0.00432 1.02538 D157 -0.01592 0.00006 -0.00008 0.00346 0.00337 -0.01255 D158 2.08238 0.00071 0.00157 0.01145 0.01298 2.09536 D159 -2.11283 -0.00074 -0.00203 -0.00642 -0.00842 -2.12124 Item Value Threshold Converged? Maximum Force 0.006733 0.000450 NO RMS Force 0.001309 0.000300 NO Maximum Displacement 0.352246 0.001800 NO RMS Displacement 0.061745 0.001200 NO Predicted change in Energy=-2.871028D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038696 0.019130 -0.038405 2 6 0 0.079514 -0.096827 1.473201 3 6 0 1.261077 -0.152994 2.231583 4 6 0 1.220211 -0.040801 3.623810 5 6 0 0.017737 0.201420 4.295599 6 6 0 -1.146693 0.255799 3.540012 7 6 0 -1.107226 0.026882 2.176152 8 6 0 -2.515651 0.119605 1.615241 9 6 0 -2.388212 0.874078 0.269723 10 6 0 -1.406378 0.038226 -0.603805 11 1 0 -1.381796 0.510862 -1.597547 12 7 0 -1.872168 -1.366678 -0.740190 13 6 0 -3.166353 -1.646589 -0.128801 14 6 0 -3.145808 -1.285224 1.360621 15 1 0 -2.578976 -2.041979 1.910574 16 1 0 -4.174388 -1.316185 1.741196 17 1 0 -3.365602 -2.718283 -0.237452 18 1 0 -4.003128 -1.127265 -0.638214 19 6 0 -1.775287 -1.854289 -2.107455 20 1 0 -1.986226 -2.928719 -2.131240 21 1 0 -2.473349 -1.352013 -2.805879 22 1 0 -0.757805 -1.707480 -2.484770 23 6 0 -1.952452 2.305085 0.502570 24 6 0 -2.382240 2.981307 1.570200 25 6 0 -3.396066 2.376002 2.515039 26 6 0 -3.209611 0.860797 2.799967 27 1 0 -4.188721 0.444424 3.041405 28 8 0 -2.399063 0.602382 3.977596 29 1 0 -4.384333 2.474652 2.043920 30 8 0 -3.448366 3.045843 3.783135 31 6 0 -4.090868 4.241124 3.818842 32 8 0 -4.635192 4.742269 2.860484 33 6 0 -4.028396 4.829905 5.207508 34 1 0 -4.460459 4.133914 5.932483 35 1 0 -2.986513 4.998044 5.496212 36 1 0 -4.574392 5.773507 5.226931 37 1 0 -2.084040 4.009816 1.745118 38 1 0 -1.279348 2.775079 -0.210896 39 1 0 -3.359058 0.898526 -0.246335 40 8 0 0.004019 0.476018 5.662235 41 6 0 -0.319637 -0.550759 6.512180 42 8 0 -0.568999 -1.672516 6.149723 43 6 0 -0.304491 -0.055631 7.936619 44 1 0 -0.569962 -0.874869 8.604675 45 1 0 0.688179 0.326417 8.193968 46 1 0 -1.014881 0.767923 8.055010 47 1 0 2.136870 -0.070306 4.204080 48 1 0 2.222753 -0.251521 1.735765 49 1 0 0.570742 0.936723 -0.329181 50 1 0 0.574257 -0.811281 -0.510497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516596 0.000000 3 C 2.583929 1.405130 0.000000 4 C 3.848556 2.435046 1.397338 0.000000 5 C 4.337886 2.838785 2.435501 1.398540 0.000000 6 C 3.777066 2.428917 2.770642 2.386887 1.389161 7 C 2.493483 1.384844 2.375771 2.741761 2.405839 8 C 3.044557 2.608044 3.836387 4.244613 3.689047 9 C 2.591479 2.912162 4.268617 5.010751 4.738010 10 C 1.551864 2.557356 3.897603 4.977745 5.104792 11 H 2.165762 3.454592 4.699758 5.859808 6.064950 12 N 2.462594 3.212582 4.485721 5.510468 5.602664 13 C 3.613189 3.937489 5.234919 5.991877 5.755770 14 C 3.714792 3.439137 4.632619 5.072744 4.564233 15 H 3.859909 3.323022 4.291541 4.623171 4.179008 16 H 4.764465 4.433321 5.580123 5.854275 5.138289 17 H 4.372906 4.654803 5.838066 6.565663 6.365548 18 H 4.243859 4.710397 6.074274 6.828508 6.501944 19 C 3.328845 4.398870 5.562479 6.716335 6.959884 20 H 4.143680 5.027811 6.106051 7.193185 7.424143 21 H 3.981120 5.138396 6.384325 7.530110 7.684377 22 H 3.098435 4.354404 5.360625 6.633635 7.086520 23 C 3.079434 3.292445 4.399820 5.031015 4.763835 24 C 4.150064 3.942658 4.851292 5.131092 4.573342 25 C 4.885950 4.390896 5.307085 5.327319 4.421906 26 C 4.395026 3.673648 4.619295 4.595097 3.617661 27 H 5.247586 4.579306 5.541933 5.461792 4.396174 28 O 4.734038 3.592246 4.125019 3.692965 2.470388 29 H 5.470726 5.183064 6.229799 6.343064 5.442046 30 O 5.993727 5.259098 5.900740 5.598962 4.513008 31 C 7.053856 6.458478 7.104293 6.824989 5.781621 32 O 7.249609 6.897090 7.689285 7.599090 6.657974 33 C 8.197828 7.422443 7.852639 7.333468 6.214953 34 H 8.533776 7.641709 8.050479 7.418101 6.180464 35 H 8.035761 7.179335 7.431892 6.825861 5.785723 36 H 9.061854 8.379150 8.840148 8.363827 7.280329 37 H 4.859273 4.649669 5.362410 5.554732 5.042449 38 H 3.059779 3.595905 4.581820 5.374193 5.349266 39 H 3.515865 3.971310 5.347095 6.068778 5.702444 40 O 5.719025 4.228695 3.707455 2.429280 1.394018 41 C 6.585084 5.075104 4.580435 3.312683 2.364915 42 O 6.443903 4.977270 4.583661 3.499143 2.700680 43 C 7.982754 6.474946 5.916748 4.574413 3.664278 44 H 8.710484 7.203131 6.670090 5.358115 4.480170 45 H 8.263668 6.761532 6.008999 4.615652 3.957574 46 H 8.195979 6.727979 6.319840 5.028439 3.939594 47 H 4.733815 3.419228 2.159767 1.085287 2.138442 48 H 2.826842 2.164797 1.086446 2.148071 3.408812 49 H 1.099818 2.134974 2.867327 4.123531 4.715409 50 H 1.095116 2.165703 2.902424 4.254808 4.943059 6 7 8 9 10 6 C 0.000000 7 C 1.383502 0.000000 8 C 2.365870 1.518842 0.000000 9 C 3.552243 2.448089 1.547866 0.000000 10 C 4.157643 2.796029 2.482191 1.557465 0.000000 11 H 5.149257 3.814503 3.429390 2.152092 1.100688 12 N 4.634531 3.321475 2.858524 2.511417 1.486377 13 C 4.599815 3.514729 2.566035 2.667975 2.482285 14 C 3.334810 2.557837 1.560600 2.535073 2.938725 15 H 3.160109 2.552796 2.182585 3.351443 3.467613 16 H 3.856658 3.376463 2.197446 3.186363 3.872381 17 H 5.295088 4.296705 3.494066 3.757337 3.401634 18 H 5.246872 4.199876 2.974110 2.727211 2.846518 19 C 6.061476 4.725928 4.278184 3.670237 2.445132 20 H 6.558130 5.297343 4.858877 4.515250 3.387041 21 H 6.679476 5.346800 4.659801 3.797638 2.814306 22 H 6.348519 4.985408 4.820617 4.112165 2.646916 23 C 3.751650 2.950507 2.516258 1.513897 2.580874 24 C 3.582615 3.274365 2.865164 2.476224 3.786863 25 C 3.256610 3.297272 2.583815 2.883225 4.376213 26 C 2.273613 2.346185 1.560296 2.660264 3.938773 27 H 3.088384 3.227788 2.222299 3.332965 4.603692 28 O 1.371141 2.290250 2.413999 3.717830 4.721539 29 H 4.200465 4.092492 3.036772 3.113536 4.670635 30 O 3.625073 4.144571 3.759335 4.264335 5.697431 31 C 4.962734 5.418523 4.931946 5.179988 6.665631 32 O 5.723617 5.928721 5.235658 5.169512 6.674920 33 C 5.657490 6.386814 6.113895 6.536091 7.975370 34 H 5.634246 6.497839 6.207700 6.854749 8.296091 35 H 5.449820 6.266337 6.251625 6.684403 8.019154 36 H 6.711178 7.372394 7.017787 7.304635 8.770818 37 H 4.265314 4.123556 3.916235 3.478816 4.663710 38 H 4.520363 3.644202 3.451777 2.252638 2.767829 39 H 4.432165 3.420373 2.187126 1.099752 2.163529 40 O 2.424142 3.686376 4.780578 5.912733 6.437712 41 C 3.188783 4.444671 5.408500 6.728850 7.222544 42 O 3.295864 4.355102 5.250017 6.661012 7.016978 43 C 4.487365 5.816715 6.699236 7.999222 8.611725 44 H 5.221287 6.513656 7.323037 8.708403 9.291364 45 H 5.003103 6.287075 7.320310 8.518085 9.048261 46 H 4.545861 5.926099 6.644039 7.906200 8.698322 47 H 3.365875 3.827022 5.327673 6.070206 5.973453 48 H 3.855626 3.370491 4.754443 4.967621 4.327602 49 H 4.287645 3.149616 3.738219 3.019606 2.189000 50 H 4.528460 3.278411 3.864303 3.496485 2.157148 11 12 13 14 15 11 H 0.000000 12 N 2.121481 0.000000 13 C 3.161717 1.458445 0.000000 14 C 3.884382 2.458089 1.532771 0.000000 15 H 4.500794 2.825271 2.158795 1.093812 0.000000 16 H 4.720580 3.385268 2.149928 1.097165 1.760910 17 H 4.026503 2.076037 1.095460 2.157731 2.385410 18 H 3.236536 2.146791 1.108780 2.180663 3.059613 19 C 2.451281 1.454842 2.427607 3.772229 4.101914 20 H 3.532829 2.094755 2.654490 4.029739 4.180181 21 H 2.474238 2.151442 2.780966 4.220946 4.767823 22 H 2.469325 2.097977 3.369777 4.546195 4.769444 23 C 2.820528 3.877208 4.181855 3.879519 4.612155 24 C 4.139880 4.950056 4.991879 4.339382 5.038647 25 C 4.944633 5.189069 4.819118 3.847062 4.533384 26 C 4.775091 4.391254 3.855716 2.584801 3.100779 27 H 5.422464 4.790299 3.932909 2.627619 3.170529 28 O 5.667930 5.139292 4.744376 3.311985 3.361190 29 H 5.111945 5.368245 4.815477 4.017151 4.865907 30 O 6.296713 6.512697 6.115693 4.971746 5.490744 31 C 7.112749 7.560083 7.148691 6.121806 6.738300 32 O 6.954382 7.610414 7.204917 6.387372 7.152369 33 C 8.483360 8.855624 8.435893 7.278207 7.758439 34 H 8.905393 9.026646 8.475146 7.210914 7.606404 35 H 8.545838 8.980210 8.707713 7.523825 7.911056 36 H 9.190300 9.689726 9.258740 8.174037 8.721338 37 H 4.889707 5.926916 6.056228 5.414114 6.074254 38 H 2.657061 4.217314 4.808188 4.737024 5.421597 39 H 2.426030 2.754249 2.555105 2.719659 3.729257 40 O 7.390950 6.921463 6.934899 5.614915 5.204530 41 C 8.247599 7.461430 7.308027 5.921591 5.338832 42 O 8.089992 7.018738 6.794614 5.452104 4.706049 43 C 9.611547 8.914229 8.704735 7.268338 6.740333 44 H 10.327859 9.447969 9.143873 7.699331 7.085851 45 H 10.009625 9.446752 9.381826 7.999467 7.467573 46 H 9.662948 9.091040 8.799629 7.319229 6.935131 47 H 6.810114 6.496058 7.027282 6.121108 5.602398 48 H 4.968398 4.913483 5.870715 5.480030 5.127661 49 H 2.366963 3.382661 4.547475 4.648142 4.879538 50 H 2.599209 2.519170 3.851700 4.191013 4.161619 16 17 18 19 20 16 H 0.000000 17 H 2.556376 0.000000 18 H 2.393034 1.760224 0.000000 19 C 4.566985 2.602403 2.765955 0.000000 20 H 4.731181 2.352317 3.089055 1.095199 0.000000 21 H 4.854967 3.042964 2.662613 1.107865 1.782815 22 H 5.448388 3.587864 3.778696 1.095075 1.767888 23 C 4.425471 5.270565 4.157847 4.913655 5.859249 24 C 4.659342 6.059697 4.938090 6.105450 6.984690 25 C 3.851865 5.790412 4.752306 6.472228 7.191358 26 C 2.605964 4.696814 4.050080 5.788935 6.338289 27 H 2.188720 4.629378 4.005527 6.133474 6.556320 28 O 3.440082 5.452306 5.183667 6.591827 7.068025 29 H 3.808696 5.762728 4.506990 6.540700 7.237354 30 O 4.870721 7.028309 6.104992 7.842802 8.533059 31 C 5.933572 8.087823 6.978012 8.811184 9.551944 32 O 6.178189 8.177341 6.862348 8.739225 9.527770 33 C 7.057695 9.330703 8.346315 10.161871 10.873083 34 H 6.881302 9.285441 8.429900 10.378310 11.001193 35 H 7.441820 9.620827 8.728350 10.307147 11.045912 36 H 7.910379 10.170111 9.074521 10.945843 11.686318 37 H 5.721526 7.130238 5.979362 7.023202 7.948521 38 H 5.378695 5.876239 4.778061 5.027319 6.059762 39 H 3.085448 3.616826 2.161534 3.681045 4.481667 40 O 6.003801 7.507610 7.636976 8.304478 8.734504 41 C 6.181203 7.715801 8.064031 8.838338 9.118164 42 O 5.706217 7.050576 7.626705 8.346806 8.494758 43 C 7.412717 9.125544 9.399791 10.309308 10.603992 44 H 7.764921 9.454998 9.863130 10.824131 11.021977 45 H 8.245057 9.838301 10.105889 10.814040 11.151603 46 H 7.361402 9.297550 9.385814 10.522828 10.879722 47 H 6.888395 7.550906 7.890789 7.636953 8.081257 48 H 6.485133 6.419363 6.720440 5.772654 6.311626 49 H 5.646088 5.372364 5.027508 4.056582 4.972640 50 H 5.279647 4.385624 4.590056 3.026302 3.696813 21 22 23 24 25 21 H 0.000000 22 H 1.781167 0.000000 23 C 4.958985 5.143156 0.000000 24 C 6.159223 6.408298 1.334851 0.000000 25 C 6.562139 6.973760 2.477717 1.512269 0.000000 26 C 6.071583 6.366776 2.990727 2.587166 1.552995 27 H 6.352984 6.851312 3.861171 3.444356 2.153220 28 O 7.059795 7.056299 3.895442 3.384542 2.505757 29 H 6.466511 7.151989 2.884191 2.118840 1.099253 30 O 7.981661 8.313834 3.680841 2.457208 1.435093 31 C 8.819664 9.286049 4.395308 3.092400 2.379355 32 O 8.597762 9.230662 4.323970 3.137134 2.693322 33 C 10.239563 10.611564 5.728936 4.399677 3.697414 34 H 10.507282 10.894112 6.254492 4.967596 3.987745 35 H 10.464763 10.659609 5.766955 4.454879 3.991269 36 H 10.941364 11.401834 6.420600 5.096430 4.503982 37 H 7.043603 7.234522 2.113610 1.085058 2.232384 38 H 5.019209 5.053300 1.087656 2.105043 3.474260 39 H 3.521459 4.309103 2.125513 2.931202 3.132011 40 O 9.010438 8.468868 5.813382 5.358680 5.007531 41 C 9.597223 9.081580 6.851083 6.415059 5.831593 42 O 9.161445 8.636628 7.044543 6.776277 6.131373 43 C 11.035661 10.561224 7.972067 7.353321 6.698075 44 H 11.578052 11.122244 8.812916 8.224249 7.459135 45 H 11.567584 10.966451 8.369328 7.768540 7.289176 46 H 11.161548 10.829620 7.764101 6.987238 6.240772 47 H 8.487426 7.469953 6.005515 6.055743 6.280976 48 H 6.625027 5.368097 5.048697 5.628903 6.251582 49 H 4.542998 3.661067 2.988433 4.063013 5.088878 50 H 3.853449 2.544664 4.137910 5.239647 5.922508 26 27 28 29 30 26 C 0.000000 27 H 1.091016 0.000000 28 O 1.452783 2.025903 0.000000 29 H 2.134503 2.270477 3.344517 0.000000 30 O 2.407914 2.804581 2.666338 2.056007 0.000000 31 C 3.638863 3.876714 4.015950 2.521288 1.357490 32 O 4.135428 4.324759 4.835998 2.423179 2.266649 33 C 4.713860 4.893889 4.694610 3.960076 2.355450 34 H 4.700061 4.695159 4.532401 4.228460 2.613030 35 H 4.943310 5.311011 4.687552 4.498859 2.637996 36 H 5.646902 5.772729 5.747472 4.588042 3.285214 37 H 3.506556 4.338440 4.085805 2.781611 2.635174 38 H 4.056561 4.947107 4.849520 3.849075 4.553048 39 H 3.050199 3.421079 4.341761 2.963212 4.566791 40 O 4.320654 4.944574 2.937478 6.028630 4.696167 41 C 4.911717 5.292114 3.475321 6.755753 5.492920 42 O 4.960985 5.219718 3.639014 6.972330 6.012853 43 C 5.971998 6.269005 4.527038 7.600746 6.062551 44 H 6.608700 6.766530 5.190158 8.295313 6.848682 45 H 6.676344 7.095561 5.233068 8.256414 6.630364 46 H 5.695695 5.942571 4.309137 7.099249 5.418458 47 H 5.605653 6.452120 4.591131 7.325925 6.409559 48 H 5.646269 6.579972 5.207316 7.154059 6.872113 49 H 4.907993 5.852836 5.242123 5.705225 6.124767 50 H 5.298365 6.072788 5.566152 6.473794 7.035210 31 32 33 34 35 31 C 0.000000 32 O 1.210737 0.000000 33 C 1.509622 2.425779 0.000000 34 H 2.148388 3.136528 1.093924 0.000000 35 H 2.146182 3.119394 1.094139 1.763397 0.000000 36 H 2.136518 2.582096 1.090355 1.788589 1.787516 37 H 2.895030 2.879046 4.054777 4.816305 3.982682 38 H 5.127643 4.956299 6.413944 7.050320 6.358228 39 H 5.313584 5.104430 6.756342 7.061063 7.065527 40 O 5.860224 6.897317 5.951763 5.777958 5.423981 41 C 6.666212 7.744355 6.663978 6.279220 6.239682 42 O 7.266890 8.276622 7.425407 6.993231 7.125154 43 C 7.053711 8.218392 6.721903 6.232248 6.220005 44 H 7.840558 9.004113 7.486384 6.882185 7.070599 45 H 7.570069 8.734075 7.172616 6.791157 6.527277 46 H 6.282510 7.475639 5.804243 5.263746 5.322472 47 H 7.584297 8.415875 7.939108 8.011715 7.321669 48 H 8.024019 8.557706 8.772158 9.028278 8.296707 49 H 7.060862 7.194295 8.183145 8.645429 7.942518 50 H 8.126091 8.327292 9.257590 9.555904 9.083385 36 37 38 39 40 36 H 0.000000 37 H 4.629847 0.000000 38 H 7.029783 2.449101 0.000000 39 H 7.429611 3.907900 2.801410 0.000000 40 O 7.015321 5.673757 6.436333 6.811755 0.000000 41 C 7.729886 6.829116 7.561877 7.550896 1.371652 42 O 8.505173 7.347434 7.793790 7.436682 2.276442 43 C 7.717080 7.617699 8.680165 8.786440 2.355982 44 H 8.464367 8.556056 9.567635 9.447982 3.288206 45 H 8.134417 7.927186 8.972672 9.377961 2.626809 46 H 6.761954 7.174100 8.510219 8.626967 2.617009 47 H 8.957534 6.364744 6.265682 7.137930 2.640784 48 H 9.730898 6.058675 5.021405 6.033900 4.568289 49 H 8.985392 4.560096 2.610819 3.930858 6.035768 50 H 10.138348 5.949564 4.048159 4.296998 6.331266 41 42 43 44 45 41 C 0.000000 42 O 1.204946 0.000000 43 C 1.508114 2.424310 0.000000 44 H 2.132193 2.581285 1.089919 0.000000 45 H 2.147916 3.123326 1.094341 1.787369 0.000000 46 H 2.145370 3.128046 1.094035 1.788533 1.764837 47 H 3.404789 3.697881 4.460079 5.228718 4.263250 48 H 5.419173 5.412590 6.698949 7.441085 6.663131 49 H 7.057592 7.076958 8.371036 9.186776 8.545779 50 H 7.084130 6.812289 8.526251 9.186927 8.779239 46 47 48 49 50 46 H 0.000000 47 H 5.046367 0.000000 48 H 7.173172 2.476448 0.000000 49 H 8.534480 4.900747 2.899150 0.000000 50 H 8.853652 5.021756 2.841930 1.757387 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.749209 -0.910127 1.556460 2 6 0 1.385792 -1.451418 1.171545 3 6 0 0.716056 -2.475077 1.862896 4 6 0 -0.620915 -2.768354 1.581736 5 6 0 -1.350250 -2.009734 0.660606 6 6 0 -0.682238 -0.999255 -0.019438 7 6 0 0.671076 -0.795466 0.183262 8 6 0 1.140755 0.344608 -0.703593 9 6 0 2.117944 1.179157 0.159261 10 6 0 3.249558 0.203125 0.598021 11 1 0 4.001351 0.804998 1.131003 12 7 0 3.885011 -0.445711 -0.578638 13 6 0 3.401933 0.021725 -1.872933 14 6 0 1.884058 -0.163631 -1.978217 15 1 0 1.656900 -1.222418 -2.132474 16 1 0 1.527987 0.373027 -2.866464 17 1 0 3.892984 -0.573182 -2.650742 18 1 0 3.674843 1.076737 -2.077535 19 6 0 5.336991 -0.460537 -0.488647 20 1 0 5.749932 -1.074101 -1.296409 21 1 0 5.793800 0.546590 -0.554881 22 1 0 5.647452 -0.909276 0.460792 23 6 0 1.382792 1.838242 1.306886 24 6 0 0.136201 2.287894 1.146725 25 6 0 -0.534307 2.248513 -0.208201 26 6 0 -0.242003 0.977944 -1.052006 27 1 0 -0.326809 1.250717 -2.104963 28 8 0 -1.232537 -0.067600 -0.861589 29 1 0 -0.144902 3.094370 -0.792363 30 8 0 -1.960190 2.391257 -0.130903 31 6 0 -2.439540 3.640437 0.098335 32 8 0 -1.738479 4.621467 0.207779 33 6 0 -3.946425 3.617023 0.186135 34 1 0 -4.371619 3.199170 -0.731077 35 1 0 -4.263133 2.976668 1.014858 36 1 0 -4.317191 4.630853 0.339609 37 1 0 -0.399407 2.769163 1.958424 38 1 0 1.883178 1.937085 2.267533 39 1 0 2.576565 1.974285 -0.446455 40 8 0 -2.722545 -2.198832 0.504611 41 6 0 -3.141448 -2.955983 -0.559660 42 8 0 -2.396564 -3.480939 -1.347990 43 6 0 -4.647926 -3.024942 -0.572933 44 1 0 -4.972861 -3.621465 -1.425283 45 1 0 -5.014449 -3.473610 0.355474 46 1 0 -5.068930 -2.017390 -0.640069 47 1 0 -1.138129 -3.550278 2.128483 48 1 0 1.225914 -3.026565 2.647925 49 1 0 2.690545 -0.525369 2.585110 50 1 0 3.499550 -1.707718 1.567283 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2263047 0.1797214 0.1191314 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2642.6070592794 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 3.04D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.006813 -0.003129 0.001375 Ang= -0.87 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) = -1244.93105508 A.U. after 13 cycles NFock= 13 Conv=0.40D-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 -0.000987405 -0.000502784 0.000646213 2 6 0.000273326 0.000410556 -0.000859026 3 6 0.000006397 0.000311835 0.000493427 4 6 0.000175729 0.001652780 -0.000429758 5 6 -0.001885794 -0.001753211 -0.001085450 6 6 -0.002591640 0.001179741 0.002191705 7 6 -0.002313154 -0.000706263 -0.002276532 8 6 0.002237226 0.000441820 0.001646572 9 6 0.000527634 0.003123966 0.000850836 10 6 0.000941416 -0.000317334 0.000518056 11 1 0.000477178 0.000265607 -0.000538473 12 7 -0.002193210 0.001757893 -0.000371555 13 6 0.000811172 -0.000628812 -0.000066405 14 6 -0.000726138 -0.001481941 -0.001277515 15 1 0.000281004 -0.000301530 0.000344697 16 1 0.000045213 0.000434493 -0.000305593 17 1 -0.000013854 -0.000596347 -0.000111787 18 1 -0.000075783 -0.000291745 -0.000336542 19 6 0.000180566 -0.000174234 0.001601529 20 1 -0.000135270 -0.000320061 -0.000093114 21 1 -0.000068107 0.000163120 -0.000160895 22 1 0.000340409 0.000169273 -0.000146394 23 6 -0.000065797 -0.002628731 0.000575598 24 6 0.000200997 -0.001162320 0.001366370 25 6 -0.000960445 -0.002705001 -0.002063154 26 6 -0.001568479 0.000713955 -0.002921194 27 1 -0.000425009 -0.000809535 -0.000174780 28 8 0.004750327 0.001084685 0.000935171 29 1 0.000260970 0.001066486 0.000327921 30 8 0.002123394 0.002784554 0.001799289 31 6 -0.000758248 -0.001534969 0.000288541 32 8 -0.000108887 0.000532900 -0.000518184 33 6 -0.000642527 0.000770325 -0.000222827 34 1 0.000049439 -0.000483742 0.000296371 35 1 0.000526418 -0.000151679 0.000192778 36 1 -0.000078589 0.000145662 -0.000109823 37 1 -0.000657026 0.000773751 0.000381369 38 1 0.000230693 -0.000096192 -0.000574307 39 1 0.000087121 -0.000747694 -0.000105272 40 8 0.002031463 0.001037162 -0.000152468 41 6 -0.000790862 -0.001090241 0.000476101 42 8 -0.000096127 0.000565300 -0.000138804 43 6 -0.000328698 -0.000607738 0.000509957 44 1 -0.000087325 -0.000199080 0.000343031 45 1 0.000349424 0.000341743 -0.000127648 46 1 -0.000190610 0.000424404 -0.000066013 47 1 0.000247311 -0.000388634 0.000462951 48 1 0.000380274 -0.000482396 -0.000270724 49 1 -0.000387687 0.000328057 0.000164939 50 1 0.000601568 -0.000317853 -0.000909183 ------------------------------------------------------------------- Cartesian Forces: Max 0.004750327 RMS 0.001069226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002976288 RMS 0.000493342 Search for a local minimum. Step number 3 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -3.10D-03 DEPred=-2.87D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.55D-01 DXNew= 8.4853D-01 1.3652D+00 Trust test= 1.08D+00 RLast= 4.55D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00441 0.00569 0.00572 0.00625 0.00773 Eigenvalues --- 0.00952 0.00953 0.00954 0.01135 0.01270 Eigenvalues --- 0.01291 0.01383 0.01524 0.01762 0.01859 Eigenvalues --- 0.01981 0.02073 0.02165 0.02170 0.02293 Eigenvalues --- 0.02392 0.02658 0.02782 0.02803 0.02828 Eigenvalues --- 0.02835 0.03046 0.03548 0.03734 0.03920 Eigenvalues --- 0.04082 0.04198 0.04466 0.04618 0.04791 Eigenvalues --- 0.04998 0.05287 0.05490 0.05698 0.05801 Eigenvalues --- 0.06147 0.06496 0.06955 0.07041 0.07096 Eigenvalues --- 0.07290 0.07322 0.07346 0.07370 0.07563 Eigenvalues --- 0.07916 0.08170 0.08439 0.09078 0.09245 Eigenvalues --- 0.09374 0.09457 0.10219 0.11031 0.12665 Eigenvalues --- 0.14894 0.15498 0.15674 0.15960 0.15989 Eigenvalues --- 0.15992 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16066 Eigenvalues --- 0.16384 0.17063 0.18472 0.19539 0.20856 Eigenvalues --- 0.21802 0.22511 0.23939 0.24237 0.24594 Eigenvalues --- 0.24825 0.24957 0.25000 0.25000 0.25000 Eigenvalues --- 0.25053 0.25255 0.25661 0.26525 0.26916 Eigenvalues --- 0.27049 0.28065 0.28944 0.29770 0.30434 Eigenvalues --- 0.30656 0.30867 0.30904 0.31632 0.31787 Eigenvalues --- 0.31841 0.31919 0.31956 0.31974 0.31995 Eigenvalues --- 0.32027 0.32051 0.32066 0.32073 0.32100 Eigenvalues --- 0.32130 0.32156 0.32170 0.32188 0.32197 Eigenvalues --- 0.32204 0.32741 0.33261 0.33294 0.33355 Eigenvalues --- 0.33641 0.34114 0.36069 0.37533 0.38132 Eigenvalues --- 0.42108 0.45748 0.47765 0.50463 0.51730 Eigenvalues --- 0.52002 0.52098 0.53863 0.54599 0.55279 Eigenvalues --- 0.56195 0.58813 0.99606 0.99925 RFO step: Lambda=-8.74200870D-04 EMin= 4.41005356D-03 Quartic linear search produced a step of 0.19002. Iteration 1 RMS(Cart)= 0.03641617 RMS(Int)= 0.00100076 Iteration 2 RMS(Cart)= 0.00172098 RMS(Int)= 0.00005966 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00005966 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86595 -0.00057 -0.00113 -0.00183 -0.00286 2.86309 R2 2.93260 -0.00103 -0.00119 -0.00519 -0.00631 2.92629 R3 2.07836 0.00004 -0.00161 0.00035 -0.00126 2.07710 R4 2.06947 0.00093 -0.00112 0.00340 0.00228 2.07174 R5 2.65531 0.00042 0.00248 0.00107 0.00356 2.65887 R6 2.61698 0.00064 0.00167 0.00226 0.00388 2.62085 R7 2.64059 0.00001 0.00174 -0.00001 0.00180 2.64239 R8 2.05308 0.00051 -0.00183 0.00203 0.00019 2.05328 R9 2.64286 0.00018 0.00169 0.00033 0.00208 2.64494 R10 2.05089 0.00047 -0.00198 0.00191 -0.00007 2.05083 R11 2.62513 -0.00054 0.00057 -0.00069 -0.00013 2.62501 R12 2.63431 0.00090 0.00081 0.00223 0.00304 2.63736 R13 2.61444 0.00157 0.00270 0.00308 0.00581 2.62024 R14 2.59108 -0.00298 -0.00035 -0.00679 -0.00702 2.58406 R15 2.87019 -0.00190 -0.00068 -0.00551 -0.00631 2.86388 R16 2.92504 -0.00065 0.00207 -0.00198 -0.00002 2.92502 R17 2.94911 0.00187 0.00181 0.00922 0.01101 2.96011 R18 2.94853 0.00005 0.00009 0.00228 0.00226 2.95080 R19 2.94318 0.00000 -0.00055 0.00007 -0.00052 2.94266 R20 2.86085 -0.00193 -0.00013 -0.00801 -0.00816 2.85269 R21 2.07823 -0.00004 -0.00152 0.00001 -0.00150 2.07673 R22 2.08000 0.00061 -0.00175 0.00248 0.00073 2.08073 R23 2.80885 0.00000 0.00096 -0.00126 -0.00028 2.80857 R24 2.75606 -0.00084 0.00089 -0.00367 -0.00273 2.75333 R25 2.74925 -0.00106 -0.00005 -0.00332 -0.00337 2.74588 R26 2.89652 0.00007 0.00002 0.00046 0.00048 2.89699 R27 2.07012 0.00060 -0.00158 0.00231 0.00073 2.07085 R28 2.09529 0.00008 -0.00071 0.00036 -0.00035 2.09494 R29 2.06701 0.00053 -0.00167 0.00206 0.00039 2.06739 R30 2.07334 -0.00016 -0.00148 -0.00046 -0.00193 2.07141 R31 2.06963 0.00034 -0.00127 0.00130 0.00004 2.06966 R32 2.09356 0.00022 -0.00050 0.00083 0.00033 2.09389 R33 2.06939 0.00039 -0.00132 0.00147 0.00014 2.06953 R34 2.52250 0.00071 -0.00046 0.00101 0.00054 2.52304 R35 2.05537 0.00048 -0.00100 0.00172 0.00072 2.05609 R36 2.85777 -0.00142 -0.00067 -0.00509 -0.00575 2.85202 R37 2.05046 0.00061 -0.00112 0.00219 0.00108 2.05154 R38 2.93474 -0.00078 0.00024 -0.00281 -0.00254 2.93219 R39 2.07729 -0.00028 -0.00209 -0.00077 -0.00286 2.07442 R40 2.71193 0.00246 0.00233 0.00640 0.00873 2.72066 R41 2.06172 0.00065 -0.00232 0.00263 0.00031 2.06203 R42 2.74536 0.00197 0.00251 0.00531 0.00780 2.75317 R43 2.56528 -0.00016 -0.00026 -0.00039 -0.00066 2.56463 R44 2.28796 0.00068 0.00041 0.00070 0.00111 2.28908 R45 2.85277 0.00025 -0.00040 0.00099 0.00059 2.85337 R46 2.06722 0.00048 -0.00137 0.00184 0.00046 2.06768 R47 2.06762 0.00053 -0.00132 0.00200 0.00068 2.06830 R48 2.06047 0.00016 -0.00158 0.00066 -0.00092 2.05955 R49 2.59205 0.00129 0.00077 0.00282 0.00359 2.59564 R50 2.27702 -0.00047 -0.00052 -0.00049 -0.00100 2.27601 R51 2.84992 0.00060 -0.00071 0.00240 0.00169 2.85161 R52 2.05965 0.00038 -0.00166 0.00146 -0.00020 2.05945 R53 2.06800 0.00041 -0.00139 0.00158 0.00019 2.06819 R54 2.06743 0.00043 -0.00137 0.00165 0.00028 2.06770 A1 1.97049 -0.00004 0.00109 -0.00188 -0.00087 1.96962 A2 1.89050 -0.00009 0.00204 -0.00493 -0.00290 1.88761 A3 1.93749 0.00042 0.00196 0.00900 0.01097 1.94846 A4 1.92184 -0.00031 0.00053 -0.00632 -0.00583 1.91601 A5 1.88353 0.00001 -0.00578 0.00419 -0.00157 1.88196 A6 1.85677 0.00001 0.00020 -0.00002 0.00013 1.85690 A7 2.16958 0.00006 0.00103 -0.00130 -0.00022 2.16936 A8 2.06694 -0.00018 -0.00193 -0.00032 -0.00235 2.06459 A9 2.03779 0.00012 0.00006 0.00114 0.00105 2.03884 A10 2.10592 -0.00006 0.00003 -0.00039 -0.00037 2.10555 A11 2.09628 -0.00005 0.00066 -0.00040 0.00025 2.09654 A12 2.08044 0.00011 -0.00062 0.00092 0.00030 2.08074 A13 2.11489 0.00009 -0.00114 -0.00020 -0.00130 2.11360 A14 2.10114 0.00016 0.00152 0.00170 0.00318 2.10432 A15 2.06473 -0.00023 -0.00050 -0.00095 -0.00149 2.06324 A16 2.05581 0.00040 0.00166 0.00115 0.00265 2.05846 A17 2.11005 -0.00087 -0.00175 -0.00402 -0.00587 2.10417 A18 2.11446 0.00044 -0.00034 0.00187 0.00141 2.11587 A19 2.10111 -0.00018 -0.00105 -0.00001 -0.00116 2.09995 A20 2.21671 -0.00028 -0.00021 -0.00256 -0.00262 2.21409 A21 1.96328 0.00046 0.00134 0.00270 0.00398 1.96726 A22 2.14079 -0.00040 -0.00044 -0.00295 -0.00338 2.13740 A23 2.23020 0.00021 0.00068 0.00129 0.00186 2.23206 A24 1.90446 0.00017 -0.00098 0.00082 -0.00027 1.90419 A25 1.84880 -0.00017 0.00447 -0.00437 0.00018 1.84897 A26 1.96031 0.00002 -0.00052 0.00294 0.00246 1.96276 A27 1.73252 -0.00005 0.00281 0.00215 0.00488 1.73740 A28 1.90731 -0.00007 -0.00296 0.00153 -0.00155 1.90576 A29 2.05455 -0.00029 -0.00269 -0.00435 -0.00708 2.04747 A30 1.95186 0.00054 -0.00009 0.00206 0.00195 1.95382 A31 1.85236 0.00008 -0.00072 0.00055 -0.00028 1.85208 A32 1.92916 -0.00027 0.00431 -0.00208 0.00224 1.93140 A33 1.92417 -0.00002 -0.00189 -0.00150 -0.00355 1.92061 A34 1.99555 -0.00002 0.00072 -0.00085 -0.00013 1.99542 A35 1.88101 -0.00031 -0.00647 -0.00283 -0.00929 1.87172 A36 1.88101 0.00052 0.00375 0.00646 0.01023 1.89124 A37 1.97065 -0.00001 0.00274 -0.00185 0.00082 1.97147 A38 1.88959 -0.00035 -0.00082 -0.00374 -0.00452 1.88507 A39 1.88979 0.00009 0.00309 -0.00370 -0.00058 1.88920 A40 1.86502 0.00026 0.00082 0.00362 0.00442 1.86945 A41 1.94032 -0.00016 -0.00461 0.00219 -0.00241 1.93791 A42 1.90712 0.00017 -0.00129 0.00364 0.00232 1.90944 A43 2.00536 0.00099 0.00233 0.01314 0.01532 2.02068 A44 1.96293 -0.00015 0.00162 0.00376 0.00508 1.96801 A45 1.97006 -0.00047 0.00258 0.00254 0.00483 1.97489 A46 1.92859 -0.00049 0.00082 -0.00173 -0.00103 1.92756 A47 1.88345 0.00031 -0.00407 0.00067 -0.00339 1.88006 A48 1.96838 -0.00019 0.00352 -0.00164 0.00194 1.97032 A49 1.90653 0.00016 0.00078 0.00037 0.00117 1.90770 A50 1.92424 0.00042 -0.00069 0.00380 0.00311 1.92735 A51 1.84978 -0.00018 -0.00053 -0.00146 -0.00199 1.84779 A52 1.95647 0.00014 -0.00071 0.00746 0.00661 1.96307 A53 1.90870 -0.00029 -0.00184 -0.00190 -0.00370 1.90500 A54 1.92555 0.00003 -0.00144 -0.00348 -0.00491 1.92064 A55 1.90964 0.00010 -0.00199 0.00023 -0.00177 1.90788 A56 1.89425 -0.00013 0.00418 -0.00361 0.00066 1.89491 A57 1.86701 0.00015 0.00200 0.00102 0.00300 1.87000 A58 1.91388 0.00016 -0.00049 0.00155 0.00106 1.91494 A59 1.98074 -0.00004 0.00184 -0.00073 0.00111 1.98185 A60 1.91852 -0.00007 -0.00081 -0.00053 -0.00134 1.91718 A61 1.88570 -0.00004 -0.00019 -0.00005 -0.00024 1.88546 A62 1.87863 0.00005 0.00109 0.00080 0.00189 1.88052 A63 1.88331 -0.00006 -0.00146 -0.00098 -0.00244 1.88087 A64 2.10504 0.00037 0.00006 0.00034 0.00036 2.10540 A65 2.07796 -0.00059 -0.00045 -0.00300 -0.00350 2.07446 A66 2.10018 0.00022 0.00039 0.00273 0.00308 2.10326 A67 2.10923 0.00011 -0.00063 0.00032 -0.00029 2.10894 A68 2.11839 0.00067 0.00284 0.00429 0.00707 2.12546 A69 2.05209 -0.00080 -0.00241 -0.00539 -0.00785 2.04424 A70 2.00938 -0.00065 0.00174 -0.00512 -0.00348 2.00590 A71 1.87447 0.00023 0.00475 0.00338 0.00816 1.88263 A72 1.97109 -0.00082 -0.00171 -0.01001 -0.01176 1.95932 A73 1.84848 0.00039 -0.00078 0.01023 0.00937 1.85785 A74 1.87303 0.00122 -0.00293 0.00555 0.00262 1.87565 A75 1.87974 -0.00032 -0.00105 -0.00276 -0.00382 1.87592 A76 1.95796 0.00056 0.00185 0.00301 0.00491 1.96287 A77 1.96696 -0.00022 -0.00125 -0.00215 -0.00344 1.96352 A78 1.85755 -0.00009 0.00066 0.00125 0.00169 1.85925 A79 1.88095 0.00013 0.00147 0.00578 0.00721 1.88816 A80 1.97062 -0.00087 0.00057 -0.01374 -0.01307 1.95755 A81 1.82702 0.00044 -0.00369 0.00547 0.00188 1.82890 A82 1.87116 -0.00031 0.00087 0.00122 0.00174 1.87290 A83 2.03921 -0.00092 -0.00062 -0.00428 -0.00490 2.03432 A84 2.16087 0.00009 -0.00028 0.00029 0.00000 2.16087 A85 1.92626 0.00018 0.00020 0.00086 0.00104 1.92730 A86 2.19604 -0.00027 0.00008 -0.00110 -0.00104 2.19500 A87 1.92319 -0.00013 -0.00106 -0.00099 -0.00206 1.92112 A88 1.91991 -0.00008 -0.00102 -0.00076 -0.00179 1.91812 A89 1.91048 -0.00003 -0.00046 0.00046 0.00000 1.91048 A90 1.87444 -0.00012 -0.00263 -0.00193 -0.00460 1.86985 A91 1.91879 0.00021 0.00296 0.00189 0.00485 1.92364 A92 1.91680 0.00015 0.00225 0.00131 0.00356 1.92037 A93 2.05143 0.00011 -0.00005 0.00098 0.00093 2.05237 A94 2.16437 -0.00044 0.00007 -0.00221 -0.00219 2.16217 A95 1.91467 0.00025 -0.00169 0.00160 -0.00014 1.91453 A96 2.20413 0.00019 0.00162 0.00070 0.00227 2.20641 A97 1.90680 0.00036 -0.00126 0.00369 0.00243 1.90923 A98 1.92393 -0.00029 -0.00082 -0.00241 -0.00324 1.92070 A99 1.92072 -0.00017 -0.00070 -0.00153 -0.00225 1.91847 A100 1.91687 0.00010 0.00254 0.00122 0.00376 1.92063 A101 1.91913 0.00003 0.00282 0.00059 0.00340 1.92253 A102 1.87628 -0.00003 -0.00252 -0.00165 -0.00420 1.87208 D1 3.12639 0.00022 -0.00063 -0.00197 -0.00258 3.12380 D2 -0.16288 0.00022 -0.00873 -0.00590 -0.01460 -0.17748 D3 -1.02377 -0.00026 0.00216 -0.01472 -0.01256 -1.03633 D4 1.97015 -0.00026 -0.00594 -0.01865 -0.02458 1.94558 D5 1.00872 -0.00006 0.00465 -0.01262 -0.00796 1.00076 D6 -2.28054 -0.00007 -0.00345 -0.01655 -0.01998 -2.30052 D7 0.69352 -0.00030 0.00609 0.00475 0.01086 0.70439 D8 2.75478 -0.00021 0.00820 0.00568 0.01387 2.76865 D9 -1.46264 -0.00015 0.00792 0.00589 0.01381 -1.44883 D10 -1.42183 0.00007 0.00238 0.01689 0.01929 -1.40254 D11 0.63943 0.00016 0.00449 0.01782 0.02230 0.66172 D12 2.70519 0.00021 0.00421 0.01802 0.02224 2.72743 D13 2.84147 0.00022 0.00516 0.01794 0.02311 2.86459 D14 -1.38046 0.00031 0.00727 0.01887 0.02612 -1.35434 D15 0.68531 0.00036 0.00699 0.01908 0.02606 0.71137 D16 2.95881 -0.00016 -0.00733 -0.00918 -0.01657 2.94224 D17 -0.14720 -0.00031 -0.00928 -0.01373 -0.02306 -0.17026 D18 -0.03736 -0.00013 0.00076 -0.00520 -0.00445 -0.04181 D19 3.13982 -0.00028 -0.00119 -0.00975 -0.01095 3.12887 D20 -2.86504 0.00024 0.01343 0.01440 0.02779 -2.83724 D21 0.12823 0.00003 0.00514 0.00644 0.01153 0.13976 D22 0.14002 0.00023 0.00601 0.01057 0.01660 0.15661 D23 3.13329 0.00003 -0.00228 0.00261 0.00033 3.13362 D24 -0.06046 0.00006 -0.00450 0.00277 -0.00175 -0.06221 D25 -3.12601 -0.00017 -0.00242 -0.00580 -0.00823 -3.13425 D26 3.04587 0.00021 -0.00253 0.00725 0.00468 3.05055 D27 -0.01969 -0.00002 -0.00045 -0.00132 -0.00180 -0.02149 D28 0.05888 -0.00013 0.00160 -0.00536 -0.00375 0.05513 D29 -3.00228 0.00021 0.00984 0.00857 0.01838 -2.98390 D30 3.12598 0.00011 -0.00036 0.00315 0.00278 3.12876 D31 0.06482 0.00044 0.00788 0.01708 0.02491 0.08973 D32 0.04042 0.00027 0.00496 0.01070 0.01568 0.05610 D33 -3.02643 0.00019 0.00346 0.00839 0.01189 -3.01454 D34 3.10137 -0.00013 -0.00333 -0.00356 -0.00697 3.09440 D35 0.03452 -0.00021 -0.00484 -0.00586 -0.01075 0.02377 D36 -1.74713 -0.00129 -0.01273 -0.06413 -0.07681 -1.82394 D37 1.47762 -0.00094 -0.00425 -0.04969 -0.05399 1.42363 D38 -0.14484 -0.00031 -0.00906 -0.01366 -0.02271 -0.16755 D39 3.12069 -0.00015 -0.00222 -0.00712 -0.00937 3.11132 D40 2.93217 -0.00027 -0.00781 -0.01187 -0.01967 2.91250 D41 -0.08548 -0.00011 -0.00097 -0.00532 -0.00633 -0.09181 D42 2.88303 0.00042 0.00831 0.01788 0.02620 2.90923 D43 -0.18879 0.00036 0.00700 0.01580 0.02283 -0.16597 D44 -0.57840 -0.00028 0.00262 -0.00460 -0.00193 -0.58033 D45 1.50257 -0.00046 0.00154 -0.00386 -0.00233 1.50024 D46 -2.71564 0.00013 0.00279 0.00090 0.00367 -2.71197 D47 2.43113 -0.00050 -0.00476 -0.01196 -0.01669 2.41444 D48 -1.77109 -0.00069 -0.00583 -0.01122 -0.01709 -1.78818 D49 0.29389 -0.00009 -0.00459 -0.00646 -0.01109 0.28280 D50 1.01617 0.00023 -0.00829 0.00377 -0.00449 1.01168 D51 -1.15679 0.00036 -0.01127 0.00572 -0.00551 -1.16230 D52 3.04857 -0.00010 -0.01740 -0.00003 -0.01736 3.03121 D53 -1.09937 0.00035 -0.00869 0.00198 -0.00668 -1.10604 D54 3.01086 0.00048 -0.01168 0.00393 -0.00770 3.00317 D55 0.93304 0.00002 -0.01781 -0.00182 -0.01955 0.91349 D56 2.93292 -0.00010 -0.00316 0.00138 -0.00185 2.93107 D57 0.75997 0.00004 -0.00615 0.00333 -0.00287 0.75710 D58 -1.31786 -0.00043 -0.01228 -0.00242 -0.01473 -1.33258 D59 -1.82319 0.00016 0.00169 0.01716 0.01887 -1.80432 D60 0.29788 0.00017 -0.00263 0.02107 0.01842 0.31630 D61 2.34678 0.00020 -0.00216 0.01914 0.01699 2.36377 D62 0.22321 -0.00009 0.00502 0.01451 0.01958 0.24279 D63 2.34428 -0.00007 0.00070 0.01842 0.01913 2.36341 D64 -1.89000 -0.00005 0.00117 0.01648 0.01770 -1.87230 D65 2.52953 -0.00010 -0.00140 0.01160 0.01026 2.53979 D66 -1.63259 -0.00008 -0.00573 0.01551 0.00981 -1.62278 D67 0.41631 -0.00006 -0.00525 0.01358 0.00838 0.42469 D68 1.76666 -0.00041 0.01074 0.00126 0.01200 1.77866 D69 -2.38969 0.00003 0.01312 0.00949 0.02260 -2.36709 D70 -0.39672 0.00039 0.00843 0.01568 0.02409 -0.37263 D71 -0.21546 -0.00004 0.00462 0.00689 0.01155 -0.20391 D72 1.91137 0.00039 0.00701 0.01513 0.02215 1.93353 D73 -2.37884 0.00075 0.00232 0.02132 0.02364 -2.35520 D74 -2.44524 -0.00020 0.01163 0.00664 0.01832 -2.42692 D75 -0.31841 0.00023 0.01401 0.01488 0.02893 -0.28948 D76 1.67457 0.00060 0.00932 0.02107 0.03042 1.70498 D77 -1.15895 -0.00008 0.00468 -0.00635 -0.00162 -1.16057 D78 3.04867 0.00019 0.00360 -0.00303 0.00060 3.04926 D79 0.96903 -0.00008 0.00732 -0.01088 -0.00357 0.96546 D80 0.97227 -0.00037 0.01004 -0.00912 0.00093 0.97320 D81 -1.10330 -0.00010 0.00895 -0.00580 0.00314 -1.10015 D82 3.10025 -0.00037 0.01267 -0.01365 -0.00102 3.09923 D83 3.06299 0.00006 0.01068 -0.00347 0.00723 3.07022 D84 0.98742 0.00033 0.00959 -0.00015 0.00944 0.99686 D85 -1.09222 0.00006 0.01331 -0.00801 0.00528 -1.08694 D86 -0.62540 -0.00020 0.00320 -0.01398 -0.01070 -0.63610 D87 2.51157 -0.00006 0.00455 0.00196 0.00651 2.51808 D88 -2.71408 -0.00009 0.00054 -0.01258 -0.01189 -2.72597 D89 0.42289 0.00005 0.00190 0.00337 0.00532 0.42821 D90 1.47840 -0.00006 0.00561 -0.01302 -0.00727 1.47113 D91 -1.66782 0.00008 0.00697 0.00293 0.00994 -1.65788 D92 2.24723 0.00021 -0.00186 0.00251 0.00054 2.24777 D93 -1.75002 0.00032 0.00548 0.02237 0.02783 -1.72219 D94 0.07289 0.00026 -0.00444 0.00597 0.00152 0.07441 D95 2.35883 0.00037 0.00289 0.02583 0.02881 2.38764 D96 -1.98138 -0.00006 -0.00179 -0.00204 -0.00391 -1.98529 D97 0.30456 0.00005 0.00554 0.01782 0.02338 0.32794 D98 -0.99356 0.00022 0.00230 0.01362 0.01598 -0.97757 D99 -3.07704 0.00012 0.00337 0.01378 0.01722 -3.05981 D100 1.16899 0.00025 0.00453 0.01609 0.02070 1.18968 D101 3.00713 -0.00005 -0.00458 -0.00693 -0.01156 2.99557 D102 0.92365 -0.00015 -0.00350 -0.00678 -0.01033 0.91332 D103 -1.11351 -0.00001 -0.00235 -0.00447 -0.00685 -1.12036 D104 2.99617 -0.00037 -0.00377 -0.00972 -0.01350 2.98268 D105 -1.17656 -0.00034 -0.00313 -0.00916 -0.01229 -1.18885 D106 0.93416 -0.00049 -0.00433 -0.01131 -0.01564 0.91853 D107 -0.98339 0.00047 0.00329 0.01503 0.01832 -0.96507 D108 1.12706 0.00050 0.00393 0.01559 0.01952 1.14659 D109 -3.04540 0.00035 0.00273 0.01344 0.01618 -3.02922 D110 0.81629 -0.00047 -0.00416 -0.02602 -0.03013 0.78616 D111 -1.30423 -0.00026 0.00008 -0.02871 -0.02859 -1.33282 D112 2.94746 -0.00042 -0.00356 -0.02803 -0.03157 2.91590 D113 2.88576 -0.00028 -0.00818 -0.02602 -0.03418 2.85158 D114 0.76524 -0.00007 -0.00393 -0.02871 -0.03264 0.73260 D115 -1.26625 -0.00024 -0.00757 -0.02803 -0.03562 -1.30187 D116 -1.37145 -0.00017 -0.00876 -0.02540 -0.03413 -1.40558 D117 2.79121 0.00004 -0.00452 -0.02809 -0.03258 2.75862 D118 0.75972 -0.00013 -0.00816 -0.02742 -0.03556 0.72416 D119 -0.08316 -0.00007 -0.00040 0.00951 0.00913 -0.07403 D120 -3.13311 0.00025 0.00268 0.02008 0.02278 -3.11033 D121 3.06311 -0.00021 -0.00176 -0.00663 -0.00834 3.05477 D122 0.01316 0.00011 0.00131 0.00394 0.00531 0.01847 D123 0.68089 -0.00002 -0.00204 0.00129 -0.00088 0.68001 D124 -1.37274 -0.00029 -0.00528 -0.01084 -0.01627 -1.38902 D125 2.84061 0.00043 -0.00610 -0.00375 -0.00993 2.83068 D126 -2.54897 -0.00026 -0.00479 -0.00841 -0.01317 -2.56214 D127 1.68058 -0.00053 -0.00803 -0.02053 -0.02856 1.65202 D128 -0.38925 0.00019 -0.00884 -0.01345 -0.02222 -0.41147 D129 -0.48217 0.00006 -0.00024 -0.00898 -0.00922 -0.49139 D130 -2.65739 -0.00014 -0.00092 -0.01241 -0.01340 -2.67078 D131 1.61675 -0.00028 0.00235 -0.01504 -0.01285 1.60390 D132 1.58603 0.00024 0.00611 -0.00070 0.00544 1.59147 D133 -0.58919 0.00005 0.00543 -0.00413 0.00126 -0.58792 D134 -2.59824 -0.00009 0.00870 -0.00676 0.00181 -2.59643 D135 -2.69285 0.00062 0.00315 0.00356 0.00677 -2.68608 D136 1.41511 0.00043 0.00247 0.00013 0.00259 1.41771 D137 -0.59393 0.00029 0.00573 -0.00251 0.00314 -0.59080 D138 1.33167 0.00075 0.01600 0.05346 0.06948 1.40115 D139 -2.71841 0.00027 0.01469 0.04384 0.05854 -2.65987 D140 -0.73509 0.00116 0.01181 0.05701 0.06878 -0.66630 D141 0.37571 -0.00048 -0.01005 -0.01994 -0.02995 0.34576 D142 -1.77980 -0.00056 -0.01318 -0.01589 -0.02905 -1.80885 D143 2.46221 -0.00055 -0.01299 -0.01914 -0.03217 2.43004 D144 0.02980 -0.00035 0.00101 -0.02142 -0.02041 0.00939 D145 -3.11681 -0.00024 0.00090 -0.00986 -0.00895 -3.12576 D146 -0.99925 0.00009 0.00235 -0.00295 -0.00061 -0.99986 D147 1.06412 -0.00017 -0.00220 -0.00640 -0.00858 1.05554 D148 -3.11142 -0.00006 -0.00035 -0.00496 -0.00531 -3.11673 D149 2.13720 0.00020 0.00224 0.00890 0.01113 2.14833 D150 -2.08261 -0.00007 -0.00231 0.00546 0.00315 -2.07946 D151 0.02503 0.00005 -0.00046 0.00689 0.00643 0.03146 D152 0.02224 -0.00010 -0.00204 -0.00943 -0.01145 0.01080 D153 -3.12424 0.00006 -0.00279 0.00865 0.00584 -3.11840 D154 3.13406 -0.00005 0.00142 -0.00441 -0.00300 3.13107 D155 -1.04121 0.00011 0.00324 -0.00206 0.00117 -1.04005 D156 1.02538 -0.00021 -0.00082 -0.00651 -0.00733 1.01805 D157 -0.01255 0.00011 0.00064 0.01417 0.01482 0.00226 D158 2.09536 0.00028 0.00247 0.01652 0.01898 2.11433 D159 -2.12124 -0.00005 -0.00160 0.01207 0.01048 -2.11076 Item Value Threshold Converged? Maximum Force 0.002976 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.267825 0.001800 NO RMS Displacement 0.036946 0.001200 NO Predicted change in Energy=-5.261101D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038526 0.019265 -0.050157 2 6 0 0.085611 -0.121696 1.457618 3 6 0 1.272083 -0.194855 2.210357 4 6 0 1.239704 -0.085674 3.604002 5 6 0 0.042342 0.172237 4.281351 6 6 0 -1.125182 0.250201 3.532757 7 6 0 -1.098593 0.009868 2.167430 8 6 0 -2.506291 0.119978 1.616969 9 6 0 -2.380034 0.883868 0.276675 10 6 0 -1.406295 0.049199 -0.606503 11 1 0 -1.379211 0.526108 -1.598566 12 7 0 -1.880569 -1.352474 -0.745270 13 6 0 -3.170550 -1.648140 -0.135863 14 6 0 -3.156543 -1.280313 1.352312 15 1 0 -2.604046 -2.043417 1.908455 16 1 0 -4.187471 -1.292211 1.724567 17 1 0 -3.350559 -2.723931 -0.241437 18 1 0 -4.015364 -1.147482 -0.650269 19 6 0 -1.762122 -1.854076 -2.103853 20 1 0 -1.968788 -2.929497 -2.120030 21 1 0 -2.450427 -1.361798 -2.819151 22 1 0 -0.739863 -1.705118 -2.467377 23 6 0 -1.938344 2.307637 0.514630 24 6 0 -2.370336 2.984647 1.581228 25 6 0 -3.382695 2.380084 2.523241 26 6 0 -3.191346 0.866317 2.805221 27 1 0 -4.163746 0.441822 3.060014 28 8 0 -2.361871 0.626488 3.978697 29 1 0 -4.374786 2.488070 2.065946 30 8 0 -3.416462 3.055519 3.794231 31 6 0 -4.119907 4.214935 3.846726 32 8 0 -4.711406 4.687818 2.901304 33 6 0 -4.045152 4.814465 5.230519 34 1 0 -4.417394 4.099295 5.970230 35 1 0 -3.003363 5.030838 5.487000 36 1 0 -4.635228 5.730237 5.261868 37 1 0 -2.087536 4.018217 1.755430 38 1 0 -1.270710 2.777500 -0.204618 39 1 0 -3.350683 0.904026 -0.238241 40 8 0 0.047840 0.464747 5.645971 41 6 0 -0.361029 -0.521849 6.509743 42 8 0 -0.710726 -1.619478 6.158263 43 6 0 -0.316145 -0.007146 7.927547 44 1 0 -0.651547 -0.790025 8.607472 45 1 0 0.702674 0.300377 8.182966 46 1 0 -0.955577 0.875477 8.024159 47 1 0 2.156269 -0.135459 4.182965 48 1 0 2.229372 -0.310294 1.709501 49 1 0 0.561798 0.946291 -0.323915 50 1 0 0.573599 -0.797048 -0.549405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515082 0.000000 3 C 2.584073 1.407012 0.000000 4 C 3.847950 2.437251 1.398290 0.000000 5 C 4.334210 2.839320 2.436398 1.399641 0.000000 6 C 3.774232 2.431158 2.773751 2.389680 1.389094 7 C 2.492151 1.386896 2.379886 2.745997 2.407646 8 C 3.043936 2.608017 3.837621 4.245359 3.687437 9 C 2.589168 2.912935 4.270917 5.011349 4.734105 10 C 1.548523 2.552564 3.894608 4.974721 5.099490 11 H 2.159731 3.450451 4.696492 5.856595 6.059658 12 N 2.459222 3.198968 4.473816 5.500641 5.593680 13 C 3.617424 3.933421 5.230084 5.989844 5.757450 14 C 3.723478 3.444568 4.639740 5.081757 4.574061 15 H 3.882525 3.336243 4.304963 4.634873 4.188451 16 H 4.767458 4.438535 5.589893 5.868750 5.154907 17 H 4.364356 4.633106 5.811741 6.543570 6.352572 18 H 4.260922 4.723708 6.086688 6.844121 6.521312 19 C 3.312009 4.370278 5.529179 6.687138 6.937785 20 H 4.124183 4.990378 6.060839 7.151664 7.392096 21 H 3.971089 5.124460 6.365123 7.516811 7.680123 22 H 3.069582 4.312101 5.311310 6.588089 7.048520 23 C 3.076304 3.299588 4.409625 5.037077 4.761432 24 C 4.154218 3.961858 4.875679 5.152754 4.584902 25 C 4.888824 4.407221 5.328711 5.349259 4.438064 26 C 4.393490 3.678404 4.626246 4.602015 3.621801 27 H 5.245074 4.576271 5.538547 5.456321 4.388110 28 O 4.728878 3.592462 4.123985 3.690381 2.465397 29 H 5.481808 5.203468 6.253485 6.364925 5.457300 30 O 5.994590 5.274370 5.920814 5.619890 4.529230 31 C 7.076858 6.496198 7.155243 6.876015 5.818644 32 O 7.284803 6.944568 7.753711 7.661313 6.700232 33 C 8.219240 7.460809 7.904913 7.388276 6.257700 34 H 8.529182 7.645750 8.058941 7.423999 6.177649 35 H 8.064060 7.233691 7.504911 6.908545 5.859685 36 H 9.092679 8.426373 8.905884 8.431381 7.330242 37 H 4.875644 4.685097 5.407769 5.597291 5.070327 38 H 3.057093 3.606656 4.597041 5.385678 5.351207 39 H 3.507837 3.966883 5.345385 6.067453 5.698670 40 O 5.713529 4.229378 3.706385 2.427579 1.395628 41 C 6.594296 5.087591 4.610716 3.346031 2.368585 42 O 6.464622 4.997356 4.641879 3.561036 2.701879 43 C 7.985628 6.483403 5.936663 4.595636 3.668165 44 H 8.722712 7.218759 6.706539 5.395151 4.485839 45 H 8.264649 6.766773 6.020094 4.626483 3.959173 46 H 8.180215 6.722938 6.317308 5.028007 3.936877 47 H 4.735831 3.422767 2.162521 1.085250 2.138468 48 H 2.829278 2.166732 1.086548 2.149193 3.410330 49 H 1.099152 2.131012 2.868668 4.117408 4.698667 50 H 1.096320 2.173102 2.909777 4.266209 4.955598 6 7 8 9 10 6 C 0.000000 7 C 1.386574 0.000000 8 C 2.365304 1.515501 0.000000 9 C 3.546584 2.445592 1.547856 0.000000 10 C 4.153661 2.791223 2.481699 1.557191 0.000000 11 H 5.145011 3.811558 3.431460 2.155498 1.101074 12 N 4.630410 3.309272 2.853037 2.508997 1.486230 13 C 4.609339 3.513852 2.576801 2.684430 2.493002 14 C 3.350111 2.562058 1.566424 2.538433 2.944134 15 H 3.175859 2.559187 2.185131 3.358852 3.484059 16 H 3.876365 3.381228 2.198231 3.177820 3.868876 17 H 5.295499 4.283415 3.500611 3.771813 3.406418 18 H 5.272986 4.217397 3.004018 2.767654 2.870749 19 C 6.050211 4.707272 4.277288 3.680362 2.447678 20 H 6.540349 5.270619 4.853182 4.522729 3.388185 21 H 6.685922 5.345550 4.677386 3.825194 2.824347 22 H 6.322448 4.954926 4.809691 4.113737 2.642842 23 C 3.742108 2.952401 2.514671 1.509580 2.576927 24 C 3.582746 3.287898 2.868117 2.472898 3.785815 25 C 3.263723 3.310838 2.587951 2.879418 4.374297 26 C 2.275510 2.349447 1.561495 2.655575 3.936235 27 H 3.081084 3.221560 2.221062 3.335267 4.604458 28 O 1.367426 2.292767 2.419746 3.711003 4.719157 29 H 4.209456 4.109164 3.049707 3.123137 4.679958 30 O 3.631549 4.158725 3.766468 4.261860 5.696067 31 C 4.978561 5.443433 4.933989 5.183476 6.674450 32 O 5.740399 5.956022 5.232323 5.176292 6.689188 33 C 5.678127 6.414739 6.120788 6.539325 7.983868 34 H 5.620984 6.496087 6.199852 6.848823 8.289958 35 H 5.495554 6.313306 6.272222 6.688302 8.031072 36 H 6.733576 7.403105 7.020874 7.309264 8.782823 37 H 4.275858 4.149049 3.923111 3.477990 4.668609 38 H 4.514022 3.649112 3.450691 2.246794 2.761072 39 H 4.427276 3.414481 2.183926 1.098956 2.155688 40 O 2.426454 3.690728 4.782813 5.907586 6.432776 41 C 3.168980 4.436486 5.380830 6.701012 7.215236 42 O 3.249731 4.328043 5.183928 6.606543 7.002168 43 C 4.476041 5.813043 6.681040 7.974295 8.603581 44 H 5.201839 6.504908 7.289397 8.671319 9.282849 45 H 4.996800 6.286146 7.310424 8.506055 9.042433 46 H 4.537888 5.922078 6.635327 7.877351 8.681832 47 H 3.367406 3.831140 5.328137 6.072576 5.972015 48 H 3.858944 3.374545 4.756070 4.972488 4.325643 49 H 4.266657 3.136971 3.723305 3.003162 2.181289 50 H 4.543857 3.290673 3.875543 3.497404 2.153921 11 12 13 14 15 11 H 0.000000 12 N 2.123333 0.000000 13 C 3.174232 1.457000 0.000000 14 C 3.889698 2.456251 1.533022 0.000000 15 H 4.516844 2.836033 2.157872 1.094018 0.000000 16 H 4.715487 3.380166 2.149886 1.096142 1.762203 17 H 4.036182 2.072586 1.095845 2.159099 2.375377 18 H 3.263353 2.146717 1.108594 2.183013 3.056401 19 C 2.463171 1.453059 2.428799 3.770767 4.104059 20 H 3.544112 2.093979 2.650100 4.023398 4.173414 21 H 2.490286 2.150769 2.792955 4.231588 4.778960 22 H 2.478299 2.095523 3.368597 4.539914 4.768389 23 C 2.819942 3.871318 4.194001 3.880607 4.617096 24 C 4.139787 4.946017 5.005143 4.342858 5.044118 25 C 4.943731 5.183777 4.831400 3.849770 4.533389 26 C 4.774193 4.387159 3.869483 2.592331 3.100913 27 H 5.427993 4.786709 3.945631 2.626110 3.152009 28 O 5.664059 5.144299 4.770482 3.341451 3.387173 29 H 5.123613 5.373438 4.838014 4.024190 4.867720 30 O 6.295282 6.511255 6.134372 4.982968 5.496846 31 C 7.125312 7.556263 7.151080 6.111295 6.724708 32 O 6.976545 7.602386 7.193259 6.358896 7.122937 33 C 8.493153 8.855880 8.445605 7.278492 7.755220 34 H 8.904207 9.014168 8.477736 7.201049 7.584139 35 H 8.551942 8.991581 8.732312 7.546505 7.937916 36 H 9.205986 9.687036 9.258576 8.162044 8.706364 37 H 4.893448 5.927956 6.071038 5.420304 6.085524 38 H 2.650213 4.209622 4.816680 4.737747 5.429927 39 H 2.424874 2.740458 2.560562 2.709038 3.721987 40 O 7.384006 6.918744 6.946361 5.634609 5.224214 41 C 8.238907 7.458831 7.302467 5.915173 5.340238 42 O 8.075816 7.007039 6.757779 5.403168 4.671750 43 C 9.600068 8.914880 8.709712 7.274788 6.753544 44 H 10.316245 9.449902 9.139347 7.691082 7.089434 45 H 10.003177 9.440257 9.380911 8.003122 7.469755 46 H 9.638379 9.095178 8.823871 7.348825 6.974182 47 H 6.809066 6.485730 7.022498 6.127745 5.610196 48 H 4.966361 4.899353 5.861260 5.484214 5.138602 49 H 2.359831 3.380387 4.549380 4.646888 4.893302 50 H 2.581656 2.523846 3.861868 4.214740 4.206179 16 17 18 19 20 16 H 0.000000 17 H 2.572044 0.000000 18 H 2.385458 1.759062 0.000000 19 C 4.566706 2.597763 2.772955 0.000000 20 H 4.731192 2.341081 3.086138 1.095219 0.000000 21 H 4.864928 3.051270 2.683096 1.108040 1.782814 22 H 5.443242 3.578899 3.787049 1.095149 1.769184 23 C 4.413777 5.280404 4.196290 4.920098 5.862588 24 C 4.649091 6.072134 4.975961 6.112527 6.988395 25 C 3.843344 5.804777 4.786978 6.477991 7.193799 26 C 2.611383 4.711406 4.083479 5.791565 6.337267 27 H 2.188802 4.645733 4.039072 6.140396 6.558695 28 O 3.477834 5.478352 5.225738 6.596234 7.070645 29 H 3.800283 5.791201 4.552389 6.562580 7.256807 30 O 4.876548 7.049326 6.146339 7.850373 8.537837 31 C 5.902270 8.090292 6.999244 8.820512 9.553659 32 O 6.117186 8.164725 6.866503 8.749071 9.526764 33 C 7.042972 9.340887 8.374328 10.172250 10.877077 34 H 6.866358 9.288668 8.457027 10.377086 10.993266 35 H 7.452447 9.647381 8.767089 10.322972 11.059122 36 H 7.875771 10.169056 9.090689 10.955838 11.687315 37 H 5.710633 7.144176 6.015676 7.034471 7.956382 38 H 5.365799 5.881570 4.810116 5.029918 6.060193 39 H 3.062072 3.627958 2.195507 3.689331 4.488504 40 O 6.033421 7.508552 7.664955 8.289310 8.711972 41 C 6.175195 7.704861 8.062962 8.827906 9.102453 42 O 5.643804 7.010327 7.582843 8.332048 8.475199 43 C 7.423983 9.128027 9.410819 10.301989 10.593638 44 H 7.754311 9.451341 9.856409 10.821186 11.017794 45 H 8.255953 9.825767 10.118409 10.795162 11.122973 46 H 7.404652 9.328008 9.418086 10.520342 10.881590 47 H 6.901075 7.523342 7.904011 7.604703 8.034332 48 H 6.491553 6.384938 6.728010 5.732099 6.257003 49 H 5.635843 5.365060 5.043887 4.051029 4.965041 50 H 5.299426 4.382549 4.603428 2.998201 3.671231 21 22 23 24 25 21 H 0.000000 22 H 1.779788 0.000000 23 C 4.984083 5.141102 0.000000 24 C 6.185575 6.406524 1.335137 0.000000 25 C 6.588775 6.969914 2.475059 1.509224 0.000000 26 C 6.094835 6.357856 2.982319 2.580608 1.551649 27 H 6.383814 6.847216 3.861691 3.445154 2.157550 28 O 7.083210 7.044087 3.873680 3.362863 2.497105 29 H 6.510669 7.165648 2.894026 2.121170 1.097737 30 O 8.011413 8.308765 3.674227 2.448833 1.439711 31 C 8.849917 9.291912 4.415865 3.115620 2.379448 32 O 8.627484 9.244756 4.364784 3.181823 2.689617 33 C 10.270665 10.615437 5.741292 4.412546 3.700597 34 H 10.533077 10.881575 6.254543 4.969530 3.988486 35 H 10.495888 10.666238 5.768410 4.454511 3.994278 36 H 10.971472 11.410504 6.443885 5.120070 4.504714 37 H 7.071283 7.239122 2.118472 1.085628 2.224961 38 H 5.036001 5.049331 1.088037 2.107447 3.472699 39 H 3.550425 4.311968 2.128765 2.932667 3.131382 40 O 9.013095 8.435354 5.802743 5.359067 5.018817 41 C 9.596841 9.062688 6.814345 6.373624 5.783068 42 O 9.148055 8.626114 6.984259 6.700859 6.029037 43 C 11.040007 10.541209 7.933542 7.310697 6.656509 44 H 11.581477 11.112942 8.760448 8.159074 7.384215 45 H 11.565096 10.933102 8.355085 7.760904 7.283399 46 H 11.172168 10.806402 7.707784 6.925424 6.197970 47 H 8.470843 7.421486 6.015917 6.082290 6.305772 48 H 6.596580 5.311139 5.064695 5.659541 6.276592 49 H 4.541693 3.649482 2.967681 4.047453 5.071596 50 H 3.823012 2.495674 4.132928 5.244766 5.931912 26 27 28 29 30 26 C 0.000000 27 H 1.091181 0.000000 28 O 1.456913 2.030969 0.000000 29 H 2.139425 2.284697 3.343043 0.000000 30 O 2.412763 2.815834 2.654503 2.056053 0.000000 31 C 3.627699 3.854507 3.998132 2.493633 1.357142 32 O 4.113840 4.284110 4.814093 2.376978 2.266847 33 C 4.711574 4.883151 4.683978 3.941484 2.356282 34 H 4.687497 4.680898 4.500197 4.223896 2.612720 35 H 4.956865 5.319381 4.699446 4.477732 2.634009 36 H 5.637165 5.747851 5.732621 4.559978 3.285341 37 H 3.500704 4.336264 4.064727 2.769347 2.617163 38 H 4.049765 4.948017 4.828831 3.856750 4.546684 39 H 3.047863 3.428292 4.340201 2.977794 4.571004 40 O 4.327060 4.942181 2.934734 6.039043 4.705575 41 C 4.864277 5.223978 3.424652 6.702029 5.432057 42 O 4.855465 5.076559 3.538523 6.858888 5.896207 43 C 5.938682 6.220811 4.492205 7.553612 6.006346 44 H 6.546768 6.680365 5.133934 8.209750 6.752797 45 H 6.663619 7.067296 5.212835 8.245273 6.619599 46 H 5.677681 5.926478 4.290153 7.056327 5.357316 47 H 5.612373 6.444910 4.586488 7.349786 6.433412 48 H 5.654132 6.577349 5.206373 7.181420 6.895668 49 H 4.887124 5.834058 5.211774 5.697226 6.102010 50 H 5.309907 6.083185 5.580963 6.489882 7.044859 31 32 33 34 35 31 C 0.000000 32 O 1.211327 0.000000 33 C 1.509936 2.425938 0.000000 34 H 2.147357 3.138648 1.094169 0.000000 35 H 2.145429 3.117835 1.094497 1.760900 0.000000 36 H 2.136428 2.581609 1.089868 1.791424 1.789645 37 H 2.922798 2.940423 4.067249 4.816571 3.973506 38 H 5.157280 5.013427 6.433309 7.055319 6.361928 39 H 5.314205 5.101508 6.758783 7.063479 7.066087 40 O 5.888234 6.929498 5.987089 5.766576 5.494024 41 C 6.607416 7.686823 6.609495 6.172532 6.233800 42 O 7.141855 8.148325 7.305801 6.817559 7.066363 43 C 6.996262 8.162361 6.665388 6.124884 6.209565 44 H 7.729415 8.890983 7.370935 6.711341 7.010766 45 H 7.575224 8.744018 7.185804 6.748561 6.586365 46 H 6.214170 7.408363 5.732846 5.157112 5.281821 47 H 7.643911 8.489500 8.003546 8.021254 7.417071 48 H 8.084477 8.635735 8.833480 9.043108 8.377273 49 H 7.070831 7.225492 8.187704 8.622648 7.947366 50 H 8.153217 8.361963 9.285982 9.559803 9.121244 36 37 38 39 40 36 H 0.000000 37 H 4.660135 0.000000 38 H 7.065488 2.459344 0.000000 39 H 7.429238 3.907486 2.799522 0.000000 40 O 7.057199 5.685357 6.427813 6.809322 0.000000 41 C 7.675582 6.796802 7.536303 7.517077 1.373553 42 O 8.379950 7.284514 7.754563 7.365644 2.276370 43 C 7.660150 7.578681 8.648558 8.758924 2.358126 44 H 8.341259 8.493041 9.526990 9.402222 3.291518 45 H 8.155329 7.932264 8.965597 9.365405 2.625294 46 H 6.688706 7.103176 8.451613 8.602592 2.613680 47 H 9.038521 6.415281 6.283343 7.138215 2.635547 48 H 9.809693 6.113412 5.044690 6.033680 4.566789 49 H 9.005343 4.558440 2.593384 3.913648 6.011287 50 H 10.173900 5.964954 4.037047 4.288411 6.344385 41 42 43 44 45 41 C 0.000000 42 O 1.204415 0.000000 43 C 1.509007 2.426041 0.000000 44 H 2.134663 2.586527 1.089813 0.000000 45 H 2.146437 3.127773 1.094441 1.789720 0.000000 46 H 2.144636 3.125111 1.094181 1.790694 1.762316 47 H 3.449635 3.784676 4.489008 5.280962 4.278189 48 H 5.458686 5.490867 6.725745 7.490784 6.679032 49 H 7.050244 7.086686 8.352632 9.179144 8.532530 50 H 7.126067 6.878858 8.560041 9.238476 8.802005 46 47 48 49 50 46 H 0.000000 47 H 5.045825 0.000000 48 H 7.171113 2.480712 0.000000 49 H 8.485151 4.901479 2.914548 0.000000 50 H 8.868016 5.033673 2.842740 1.757901 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.782583 -0.870024 1.543350 2 6 0 1.440742 -1.452921 1.149439 3 6 0 0.804108 -2.507484 1.829350 4 6 0 -0.528422 -2.830591 1.555161 5 6 0 -1.285922 -2.071816 0.655467 6 6 0 -0.654412 -1.027581 -0.008122 7 6 0 0.701113 -0.800108 0.174624 8 6 0 1.130394 0.363988 -0.695631 9 6 0 2.087427 1.214601 0.174084 10 6 0 3.246470 0.264594 0.597107 11 1 0 3.986334 0.876328 1.136317 12 7 0 3.889536 -0.354387 -0.591257 13 6 0 3.400796 0.101874 -1.885787 14 6 0 1.884640 -0.100849 -1.987423 15 1 0 1.672245 -1.159129 -2.165770 16 1 0 1.515849 0.453882 -2.857936 17 1 0 3.898587 -0.493979 -2.659117 18 1 0 3.665250 1.157131 -2.099039 19 6 0 5.339722 -0.370172 -0.501300 20 1 0 5.753853 -0.975250 -1.314860 21 1 0 5.797694 0.637320 -0.555833 22 1 0 5.648587 -0.826871 0.444945 23 6 0 1.343293 1.840343 1.328874 24 6 0 0.088763 2.271023 1.176351 25 6 0 -0.583988 2.231161 -0.174047 26 6 0 -0.269899 0.971786 -1.024304 27 1 0 -0.372962 1.237642 -2.077573 28 8 0 -1.243280 -0.091278 -0.812127 29 1 0 -0.228665 3.093528 -0.752919 30 8 0 -2.016161 2.338357 -0.073266 31 6 0 -2.520757 3.586735 0.096355 32 8 0 -1.839704 4.586735 0.155328 33 6 0 -4.025804 3.536262 0.206779 34 1 0 -4.451848 3.061496 -0.682204 35 1 0 -4.315909 2.926654 1.068255 36 1 0 -4.415951 4.547914 0.317033 37 1 0 -0.453835 2.749615 1.985749 38 1 0 1.850924 1.945484 2.285472 39 1 0 2.529767 2.019422 -0.429492 40 8 0 -2.659546 -2.283929 0.529193 41 6 0 -3.099300 -2.960200 -0.582528 42 8 0 -2.370276 -3.385953 -1.441524 43 6 0 -4.604733 -3.060148 -0.554547 44 1 0 -4.948903 -3.587947 -1.443742 45 1 0 -4.928806 -3.591222 0.345862 46 1 0 -5.044201 -2.058812 -0.516785 47 1 0 -1.020414 -3.639825 2.085116 48 1 0 1.337885 -3.063484 2.595203 49 1 0 2.701574 -0.487761 2.570700 50 1 0 3.567040 -1.635724 1.559085 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2278485 0.1791389 0.1193454 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2643.0324702969 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 3.11D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.004291 -0.001571 -0.009112 Ang= -1.17 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) = -1244.93168887 A.U. after 12 cycles NFock= 12 Conv=0.66D-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 -0.000438796 -0.001196002 -0.000256274 2 6 0.000422906 0.000244687 0.001221559 3 6 -0.001125219 -0.000099666 0.000755076 4 6 -0.001185886 0.001054154 -0.000884414 5 6 -0.000695795 -0.000035381 -0.000422883 6 6 -0.000972129 -0.000512305 -0.000004779 7 6 0.000021937 0.000074459 0.000198612 8 6 0.000408039 -0.000479333 -0.000066002 9 6 0.000765864 -0.000424720 -0.000023106 10 6 -0.000556444 -0.001523600 0.000271766 11 1 -0.000284943 0.000266800 -0.000533308 12 7 -0.000501795 0.001241474 -0.000178208 13 6 0.001244003 0.000914686 -0.000334309 14 6 0.000606291 0.000315727 0.000005976 15 1 0.000054719 -0.000056947 0.000585523 16 1 -0.000481235 0.000162002 0.000054058 17 1 -0.000199159 -0.000351496 0.000191783 18 1 -0.000244602 0.000344943 -0.000300754 19 6 0.000229648 0.000469014 0.001067993 20 1 0.000001646 -0.000329527 -0.000121568 21 1 -0.000215341 0.000112477 -0.000120961 22 1 0.000351038 -0.000119621 -0.000288583 23 6 -0.000565966 -0.000114010 -0.000139396 24 6 -0.000334053 -0.000506891 0.000011594 25 6 -0.000342019 -0.002341069 0.000562897 26 6 -0.000273552 0.000295247 -0.000985008 27 1 -0.000393081 -0.000374574 0.000032144 28 8 0.002229658 0.000150965 -0.000152926 29 1 -0.000072403 0.000841719 -0.000263654 30 8 0.000678344 0.001222605 0.000433188 31 6 0.000389628 -0.000190618 -0.000544987 32 8 -0.000455080 0.000195014 0.000275869 33 6 -0.000227948 -0.000576215 -0.000253385 34 1 -0.000294515 -0.000095658 0.000306115 35 1 0.000304676 0.000254121 -0.000032324 36 1 -0.000172629 0.000296723 0.000160537 37 1 0.000236691 0.000280902 0.000071305 38 1 0.000278439 0.000090158 -0.000078274 39 1 -0.000665862 0.000306701 -0.000084934 40 8 0.002518254 -0.000563144 0.000132425 41 6 -0.002840148 0.001059738 -0.000545162 42 8 0.000582250 -0.000496357 0.000162989 43 6 0.000756173 -0.000234271 -0.000534292 44 1 -0.000059637 -0.000135493 0.000330477 45 1 0.000365437 0.000011831 0.000307643 46 1 -0.000438722 0.000096309 -0.000027692 47 1 0.000374970 -0.000066312 0.000241556 48 1 0.000250882 -0.000137880 -0.000317524 49 1 0.000322795 0.000542032 -0.000001935 50 1 0.000642669 0.000116601 0.000115561 ------------------------------------------------------------------- Cartesian Forces: Max 0.002840148 RMS 0.000635053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001752351 RMS 0.000306809 Search for a local minimum. Step number 4 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -6.34D-04 DEPred=-5.26D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 1.4270D+00 7.7726D-01 Trust test= 1.20D+00 RLast= 2.59D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00391 0.00555 0.00569 0.00586 0.00744 Eigenvalues --- 0.00773 0.00954 0.00954 0.01139 0.01268 Eigenvalues --- 0.01282 0.01337 0.01544 0.01783 0.01867 Eigenvalues --- 0.01875 0.02026 0.02169 0.02175 0.02332 Eigenvalues --- 0.02416 0.02725 0.02786 0.02811 0.02830 Eigenvalues --- 0.02841 0.03034 0.03548 0.03712 0.03912 Eigenvalues --- 0.04081 0.04205 0.04465 0.04651 0.04804 Eigenvalues --- 0.04987 0.05352 0.05593 0.05707 0.05789 Eigenvalues --- 0.06220 0.06516 0.07017 0.07081 0.07104 Eigenvalues --- 0.07308 0.07327 0.07404 0.07422 0.07560 Eigenvalues --- 0.07942 0.08212 0.08471 0.09149 0.09312 Eigenvalues --- 0.09394 0.09538 0.10229 0.11108 0.12767 Eigenvalues --- 0.14779 0.15516 0.15801 0.15965 0.15987 Eigenvalues --- 0.15995 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16031 0.16105 Eigenvalues --- 0.16625 0.16964 0.18816 0.19553 0.20876 Eigenvalues --- 0.21840 0.22503 0.23990 0.24185 0.24601 Eigenvalues --- 0.24724 0.24975 0.24999 0.25000 0.25008 Eigenvalues --- 0.25058 0.25342 0.25690 0.26883 0.26989 Eigenvalues --- 0.27032 0.28253 0.29021 0.29769 0.30450 Eigenvalues --- 0.30860 0.30871 0.31132 0.31630 0.31786 Eigenvalues --- 0.31811 0.31910 0.31971 0.31987 0.32022 Eigenvalues --- 0.32039 0.32055 0.32072 0.32095 0.32115 Eigenvalues --- 0.32130 0.32159 0.32171 0.32188 0.32197 Eigenvalues --- 0.32204 0.32536 0.33256 0.33271 0.33349 Eigenvalues --- 0.33427 0.34986 0.36196 0.37406 0.38045 Eigenvalues --- 0.41896 0.45826 0.47343 0.50253 0.51787 Eigenvalues --- 0.52094 0.52105 0.53832 0.54947 0.55355 Eigenvalues --- 0.56194 0.59106 0.99646 0.99916 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.03842119D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.35669 -0.35669 Iteration 1 RMS(Cart)= 0.05510954 RMS(Int)= 0.00249923 Iteration 2 RMS(Cart)= 0.00410618 RMS(Int)= 0.00013583 Iteration 3 RMS(Cart)= 0.00002212 RMS(Int)= 0.00013557 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86309 0.00021 -0.00102 -0.00087 -0.00183 2.86126 R2 2.92629 0.00045 -0.00225 -0.00049 -0.00266 2.92362 R3 2.07710 0.00061 -0.00045 0.00187 0.00142 2.07852 R4 2.07174 0.00017 0.00081 0.00130 0.00211 2.07385 R5 2.65887 -0.00114 0.00127 -0.00096 0.00032 2.65919 R6 2.62085 -0.00054 0.00138 0.00037 0.00167 2.62253 R7 2.64239 -0.00106 0.00064 -0.00163 -0.00091 2.64147 R8 2.05328 0.00038 0.00007 0.00135 0.00142 2.05470 R9 2.64494 -0.00100 0.00074 -0.00134 -0.00054 2.64440 R10 2.05083 0.00045 -0.00002 0.00150 0.00148 2.05230 R11 2.62501 -0.00057 -0.00005 -0.00106 -0.00111 2.62389 R12 2.63736 -0.00022 0.00109 0.00076 0.00185 2.63920 R13 2.62024 -0.00054 0.00207 0.00107 0.00315 2.62339 R14 2.58406 -0.00152 -0.00250 -0.00684 -0.00923 2.57483 R15 2.86388 -0.00038 -0.00225 -0.00342 -0.00580 2.85808 R16 2.92502 -0.00005 -0.00001 0.00012 0.00004 2.92506 R17 2.96011 -0.00112 0.00393 -0.00055 0.00333 2.96344 R18 2.95080 -0.00025 0.00081 0.00035 0.00103 2.95183 R19 2.94266 -0.00006 -0.00019 0.00099 0.00079 2.94346 R20 2.85269 -0.00025 -0.00291 -0.00416 -0.00708 2.84561 R21 2.07673 0.00063 -0.00054 0.00189 0.00135 2.07808 R22 2.08073 0.00059 0.00026 0.00250 0.00276 2.08349 R23 2.80857 -0.00175 -0.00010 -0.00674 -0.00679 2.80178 R24 2.75333 -0.00067 -0.00097 -0.00367 -0.00459 2.74874 R25 2.74588 -0.00052 -0.00120 -0.00312 -0.00432 2.74156 R26 2.89699 0.00018 0.00017 0.00130 0.00146 2.89845 R27 2.07085 0.00036 0.00026 0.00148 0.00174 2.07259 R28 2.09494 0.00048 -0.00013 0.00180 0.00168 2.09661 R29 2.06739 0.00037 0.00014 0.00137 0.00151 2.06890 R30 2.07141 0.00047 -0.00069 0.00101 0.00032 2.07173 R31 2.06966 0.00033 0.00001 0.00112 0.00113 2.07079 R32 2.09389 0.00026 0.00012 0.00113 0.00124 2.09514 R33 2.06953 0.00041 0.00005 0.00148 0.00153 2.07107 R34 2.52304 0.00013 0.00019 0.00054 0.00073 2.52378 R35 2.05609 0.00026 0.00026 0.00112 0.00137 2.05746 R36 2.85202 0.00003 -0.00205 -0.00162 -0.00367 2.84835 R37 2.05154 0.00034 0.00038 0.00153 0.00192 2.05346 R38 2.93219 -0.00057 -0.00091 -0.00369 -0.00459 2.92760 R39 2.07442 0.00026 -0.00102 -0.00027 -0.00129 2.07313 R40 2.72066 0.00082 0.00311 0.00609 0.00920 2.72986 R41 2.06203 0.00050 0.00011 0.00185 0.00196 2.06399 R42 2.75317 0.00053 0.00278 0.00530 0.00808 2.76124 R43 2.56463 0.00013 -0.00023 0.00004 -0.00019 2.56443 R44 2.28908 0.00008 0.00040 0.00055 0.00095 2.29003 R45 2.85337 0.00010 0.00021 0.00058 0.00079 2.85416 R46 2.06768 0.00037 0.00017 0.00144 0.00161 2.06929 R47 2.06830 0.00033 0.00024 0.00138 0.00162 2.06992 R48 2.05955 0.00035 -0.00033 0.00079 0.00046 2.06002 R49 2.59564 0.00007 0.00128 0.00160 0.00288 2.59852 R50 2.27601 0.00024 -0.00036 -0.00011 -0.00047 2.27555 R51 2.85161 0.00000 0.00060 0.00051 0.00111 2.85272 R52 2.05945 0.00032 -0.00007 0.00093 0.00086 2.06031 R53 2.06819 0.00042 0.00007 0.00154 0.00161 2.06981 R54 2.06770 0.00033 0.00010 0.00121 0.00131 2.06901 A1 1.96962 -0.00020 -0.00031 -0.00111 -0.00148 1.96814 A2 1.88761 -0.00011 -0.00103 -0.00461 -0.00567 1.88194 A3 1.94846 -0.00011 0.00391 0.00405 0.00795 1.95640 A4 1.91601 0.00010 -0.00208 -0.00277 -0.00489 1.91113 A5 1.88196 0.00049 -0.00056 0.00668 0.00611 1.88807 A6 1.85690 -0.00016 0.00005 -0.00244 -0.00237 1.85453 A7 2.16936 -0.00023 -0.00008 -0.00126 -0.00124 2.16812 A8 2.06459 0.00015 -0.00084 -0.00093 -0.00184 2.06275 A9 2.03884 0.00008 0.00037 0.00130 0.00157 2.04040 A10 2.10555 0.00005 -0.00013 -0.00033 -0.00048 2.10507 A11 2.09654 -0.00020 0.00009 -0.00116 -0.00107 2.09547 A12 2.08074 0.00015 0.00011 0.00152 0.00163 2.08237 A13 2.11360 0.00017 -0.00046 -0.00023 -0.00067 2.11293 A14 2.10432 -0.00008 0.00114 0.00134 0.00244 2.10677 A15 2.06324 -0.00008 -0.00053 -0.00073 -0.00130 2.06195 A16 2.05846 -0.00006 0.00094 0.00089 0.00173 2.06019 A17 2.10417 -0.00050 -0.00210 -0.00516 -0.00729 2.09688 A18 2.11587 0.00057 0.00050 0.00354 0.00399 2.11986 A19 2.09995 -0.00006 -0.00041 -0.00020 -0.00069 2.09926 A20 2.21409 -0.00020 -0.00093 -0.00239 -0.00315 2.21094 A21 1.96726 0.00027 0.00142 0.00255 0.00387 1.97113 A22 2.13740 -0.00018 -0.00121 -0.00295 -0.00412 2.13328 A23 2.23206 0.00008 0.00066 0.00146 0.00208 2.23414 A24 1.90419 0.00010 -0.00010 0.00051 0.00031 1.90450 A25 1.84897 0.00011 0.00006 0.00387 0.00399 1.85296 A26 1.96276 0.00008 0.00088 0.00394 0.00486 1.96763 A27 1.73740 -0.00009 0.00174 0.00346 0.00510 1.74250 A28 1.90576 -0.00005 -0.00055 -0.00528 -0.00593 1.89983 A29 2.04747 0.00009 -0.00252 -0.00048 -0.00300 2.04448 A30 1.95382 -0.00012 0.00070 -0.00369 -0.00299 1.95083 A31 1.85208 0.00002 -0.00010 0.00012 -0.00003 1.85204 A32 1.93140 -0.00017 0.00080 0.00147 0.00226 1.93365 A33 1.92061 0.00003 -0.00127 -0.00354 -0.00483 1.91578 A34 1.99542 0.00014 -0.00005 0.00413 0.00409 1.99952 A35 1.87172 0.00013 -0.00331 -0.00222 -0.00553 1.86619 A36 1.89124 -0.00014 0.00365 -0.00034 0.00333 1.89457 A37 1.97147 -0.00005 0.00029 0.00261 0.00282 1.97429 A38 1.88507 0.00016 -0.00161 0.00204 0.00045 1.88552 A39 1.88920 0.00004 -0.00021 -0.00079 -0.00095 1.88825 A40 1.86945 -0.00004 0.00158 0.00065 0.00224 1.87168 A41 1.93791 -0.00005 -0.00086 -0.00494 -0.00579 1.93212 A42 1.90944 -0.00006 0.00083 0.00062 0.00143 1.91088 A43 2.02068 -0.00008 0.00546 0.00295 0.00831 2.02899 A44 1.96801 -0.00016 0.00181 0.00209 0.00368 1.97169 A45 1.97489 0.00025 0.00172 0.00478 0.00631 1.98120 A46 1.92756 0.00035 -0.00037 0.00156 0.00113 1.92869 A47 1.88006 0.00006 -0.00121 0.00086 -0.00034 1.87972 A48 1.97032 -0.00022 0.00069 -0.00107 -0.00035 1.96996 A49 1.90770 -0.00040 0.00042 -0.00276 -0.00233 1.90537 A50 1.92735 0.00008 0.00111 0.00151 0.00264 1.92999 A51 1.84779 0.00010 -0.00071 -0.00032 -0.00103 1.84676 A52 1.96307 -0.00045 0.00236 -0.00144 0.00079 1.96386 A53 1.90500 0.00005 -0.00132 -0.00077 -0.00205 1.90295 A54 1.92064 -0.00002 -0.00175 -0.00483 -0.00656 1.91408 A55 1.90788 0.00035 -0.00063 0.00671 0.00609 1.91397 A56 1.89491 0.00017 0.00024 -0.00099 -0.00069 1.89422 A57 1.87000 -0.00009 0.00107 0.00154 0.00257 1.87257 A58 1.91494 0.00013 0.00038 0.00105 0.00143 1.91637 A59 1.98185 -0.00016 0.00040 -0.00046 -0.00006 1.98179 A60 1.91718 0.00032 -0.00048 0.00227 0.00179 1.91896 A61 1.88546 -0.00005 -0.00009 -0.00095 -0.00104 1.88442 A62 1.88052 -0.00021 0.00067 -0.00095 -0.00028 1.88023 A63 1.88087 -0.00004 -0.00087 -0.00108 -0.00194 1.87893 A64 2.10540 -0.00005 0.00013 0.00008 0.00020 2.10560 A65 2.07446 0.00006 -0.00125 -0.00099 -0.00226 2.07219 A66 2.10326 0.00000 0.00110 0.00092 0.00200 2.10526 A67 2.10894 0.00027 -0.00010 0.00262 0.00255 2.11149 A68 2.12546 -0.00020 0.00252 0.00133 0.00383 2.12929 A69 2.04424 -0.00005 -0.00280 -0.00365 -0.00648 2.03775 A70 2.00590 -0.00034 -0.00124 -0.00273 -0.00404 2.00186 A71 1.88263 -0.00012 0.00291 0.00073 0.00366 1.88629 A72 1.95932 -0.00024 -0.00420 -0.00762 -0.01185 1.94747 A73 1.85785 0.00036 0.00334 0.00988 0.01320 1.87104 A74 1.87565 0.00059 0.00093 0.00502 0.00595 1.88160 A75 1.87592 -0.00023 -0.00136 -0.00465 -0.00608 1.86985 A76 1.96287 0.00030 0.00175 0.00331 0.00509 1.96796 A77 1.96352 -0.00002 -0.00123 -0.00282 -0.00404 1.95948 A78 1.85925 -0.00028 0.00060 0.00089 0.00125 1.86050 A79 1.88816 -0.00011 0.00257 0.00396 0.00649 1.89465 A80 1.95755 -0.00012 -0.00466 -0.00660 -0.01109 1.94646 A81 1.82890 0.00023 0.00067 0.00075 0.00150 1.83041 A82 1.87290 0.00009 0.00062 0.00296 0.00317 1.87607 A83 2.03432 0.00026 -0.00175 -0.00049 -0.00223 2.03208 A84 2.16087 0.00059 0.00000 0.00314 0.00275 2.16362 A85 1.92730 -0.00017 0.00037 -0.00041 -0.00042 1.92687 A86 2.19500 -0.00042 -0.00037 -0.00241 -0.00316 2.19184 A87 1.92112 0.00017 -0.00074 0.00096 0.00023 1.92135 A88 1.91812 -0.00007 -0.00064 -0.00122 -0.00186 1.91626 A89 1.91048 0.00013 0.00000 0.00041 0.00041 1.91088 A90 1.86985 0.00010 -0.00164 -0.00013 -0.00178 1.86807 A91 1.92364 -0.00021 0.00173 0.00015 0.00188 1.92552 A92 1.92037 -0.00013 0.00127 -0.00019 0.00108 1.92145 A93 2.05237 -0.00046 0.00033 -0.00182 -0.00149 2.05087 A94 2.16217 0.00024 -0.00078 0.00079 -0.00121 2.16097 A95 1.91453 -0.00007 -0.00005 -0.00023 -0.00150 1.91303 A96 2.20641 -0.00016 0.00081 0.00055 0.00015 2.20656 A97 1.90923 0.00017 0.00087 0.00150 0.00237 1.91160 A98 1.92070 0.00030 -0.00116 0.00190 0.00074 1.92143 A99 1.91847 -0.00026 -0.00080 -0.00315 -0.00396 1.91452 A100 1.92063 -0.00023 0.00134 -0.00002 0.00132 1.92195 A101 1.92253 -0.00011 0.00121 -0.00048 0.00073 1.92326 A102 1.87208 0.00013 -0.00150 0.00020 -0.00130 1.87078 D1 3.12380 0.00004 -0.00092 -0.00568 -0.00658 3.11722 D2 -0.17748 0.00007 -0.00521 -0.01237 -0.01754 -0.19502 D3 -1.03633 -0.00004 -0.00448 -0.01311 -0.01758 -1.05391 D4 1.94558 -0.00001 -0.00877 -0.01980 -0.02854 1.91704 D5 1.00076 -0.00037 -0.00284 -0.01659 -0.01944 0.98132 D6 -2.30052 -0.00034 -0.00713 -0.02328 -0.03040 -2.33092 D7 0.70439 -0.00015 0.00388 0.00718 0.01106 0.71545 D8 2.76865 -0.00012 0.00495 0.01088 0.01582 2.78447 D9 -1.44883 -0.00009 0.00493 0.01231 0.01724 -1.43159 D10 -1.40254 0.00006 0.00688 0.01576 0.02264 -1.37990 D11 0.66172 0.00009 0.00795 0.01945 0.02740 0.68912 D12 2.72743 0.00012 0.00793 0.02089 0.02882 2.75625 D13 2.86459 -0.00007 0.00824 0.01642 0.02468 2.88926 D14 -1.35434 -0.00004 0.00932 0.02012 0.02944 -1.32490 D15 0.71137 -0.00001 0.00930 0.02155 0.03086 0.74223 D16 2.94224 0.00000 -0.00591 -0.01288 -0.01882 2.92342 D17 -0.17026 -0.00002 -0.00823 -0.01420 -0.02246 -0.19272 D18 -0.04181 -0.00004 -0.00159 -0.00610 -0.00771 -0.04952 D19 3.12887 -0.00006 -0.00391 -0.00742 -0.01135 3.11753 D20 -2.83724 -0.00004 0.00991 0.01762 0.02753 -2.80972 D21 0.13976 -0.00001 0.00411 0.00925 0.01334 0.15310 D22 0.15661 -0.00005 0.00592 0.01121 0.01714 0.17376 D23 3.13362 -0.00001 0.00012 0.00285 0.00296 3.13658 D24 -0.06221 0.00010 -0.00063 0.00258 0.00192 -0.06029 D25 -3.13425 -0.00005 -0.00294 -0.00395 -0.00692 -3.14117 D26 3.05055 0.00012 0.00167 0.00385 0.00549 3.05604 D27 -0.02149 -0.00003 -0.00064 -0.00268 -0.00335 -0.02484 D28 0.05513 -0.00011 -0.00134 -0.00390 -0.00522 0.04991 D29 -2.98390 -0.00019 0.00656 0.00390 0.01042 -2.97348 D30 3.12876 0.00004 0.00099 0.00256 0.00355 3.13231 D31 0.08973 -0.00004 0.00889 0.01036 0.01919 0.10892 D32 0.05610 0.00005 0.00559 0.00901 0.01461 0.07071 D33 -3.01454 0.00001 0.00424 0.00958 0.01388 -3.00065 D34 3.09440 0.00006 -0.00248 0.00061 -0.00195 3.09246 D35 0.02377 0.00002 -0.00383 0.00118 -0.00268 0.02109 D36 -1.82394 -0.00113 -0.02740 -0.10176 -0.12915 -1.95309 D37 1.42363 -0.00116 -0.01926 -0.09352 -0.11279 1.31084 D38 -0.16755 0.00005 -0.00810 -0.01294 -0.02103 -0.18859 D39 3.11132 0.00002 -0.00334 -0.00611 -0.00947 3.10185 D40 2.91250 0.00007 -0.00702 -0.01361 -0.02064 2.89186 D41 -0.09181 0.00004 -0.00226 -0.00678 -0.00908 -0.10089 D42 2.90923 0.00010 0.00935 0.02084 0.03020 2.93943 D43 -0.16597 0.00008 0.00814 0.02146 0.02965 -0.13632 D44 -0.58033 0.00000 -0.00069 0.00091 0.00022 -0.58011 D45 1.50024 0.00005 -0.00083 -0.00087 -0.00174 1.49850 D46 -2.71197 -0.00010 0.00131 -0.00155 -0.00026 -2.71223 D47 2.41444 0.00001 -0.00595 -0.00684 -0.01284 2.40160 D48 -1.78818 0.00006 -0.00610 -0.00862 -0.01480 -1.80298 D49 0.28280 -0.00010 -0.00395 -0.00930 -0.01332 0.26948 D50 1.01168 0.00000 -0.00160 -0.00891 -0.01046 1.00121 D51 -1.16230 -0.00008 -0.00197 -0.01497 -0.01688 -1.17917 D52 3.03121 0.00018 -0.00619 -0.01321 -0.01934 3.01187 D53 -1.10604 -0.00013 -0.00238 -0.01297 -0.01532 -1.12137 D54 3.00317 -0.00021 -0.00275 -0.01903 -0.02173 2.98143 D55 0.91349 0.00005 -0.00697 -0.01727 -0.02420 0.88929 D56 2.93107 0.00001 -0.00066 -0.00236 -0.00308 2.92799 D57 0.75710 -0.00007 -0.00102 -0.00842 -0.00949 0.74761 D58 -1.33258 0.00019 -0.00525 -0.00666 -0.01195 -1.34454 D59 -1.80432 -0.00006 0.00673 0.01115 0.01789 -1.78642 D60 0.31630 0.00013 0.00657 0.01818 0.02471 0.34101 D61 2.36377 0.00004 0.00606 0.01679 0.02284 2.38662 D62 0.24279 0.00009 0.00698 0.01492 0.02194 0.26473 D63 2.36341 0.00028 0.00682 0.02195 0.02876 2.39217 D64 -1.87230 0.00019 0.00631 0.02057 0.02689 -1.84541 D65 2.53979 0.00007 0.00366 0.00676 0.01052 2.55031 D66 -1.62278 0.00026 0.00350 0.01378 0.01733 -1.60544 D67 0.42469 0.00017 0.00299 0.01240 0.01547 0.44016 D68 1.77866 0.00012 0.00428 0.01637 0.02066 1.79932 D69 -2.36709 0.00018 0.00806 0.02195 0.03002 -2.33707 D70 -0.37263 0.00028 0.00859 0.02193 0.03048 -0.34215 D71 -0.20391 0.00000 0.00412 0.00972 0.01387 -0.19004 D72 1.93353 0.00006 0.00790 0.01531 0.02323 1.95676 D73 -2.35520 0.00017 0.00843 0.01529 0.02369 -2.33150 D74 -2.42692 0.00011 0.00654 0.02131 0.02786 -2.39906 D75 -0.28948 0.00017 0.01032 0.02689 0.03722 -0.25226 D76 1.70498 0.00027 0.01085 0.02687 0.03768 1.74266 D77 -1.16057 0.00016 -0.00058 0.00473 0.00418 -1.15639 D78 3.04926 0.00002 0.00021 0.00027 0.00050 3.04976 D79 0.96546 0.00015 -0.00127 0.00193 0.00069 0.96615 D80 0.97320 0.00005 0.00033 0.00927 0.00959 0.98279 D81 -1.10015 -0.00009 0.00112 0.00480 0.00591 -1.09424 D82 3.09923 0.00003 -0.00036 0.00647 0.00611 3.10534 D83 3.07022 0.00005 0.00258 0.00985 0.01244 3.08265 D84 0.99686 -0.00009 0.00337 0.00538 0.00876 1.00562 D85 -1.08694 0.00004 0.00188 0.00705 0.00895 -1.07799 D86 -0.63610 0.00014 -0.00382 0.00075 -0.00299 -0.63909 D87 2.51808 0.00000 0.00232 -0.00038 0.00196 2.52003 D88 -2.72597 0.00014 -0.00424 -0.00334 -0.00747 -2.73344 D89 0.42821 0.00000 0.00190 -0.00447 -0.00253 0.42568 D90 1.47113 -0.00002 -0.00259 -0.00292 -0.00543 1.46570 D91 -1.65788 -0.00016 0.00355 -0.00405 -0.00049 -1.65837 D92 2.24777 -0.00011 0.00019 0.00558 0.00573 2.25349 D93 -1.72219 0.00002 0.00993 0.01793 0.02785 -1.69434 D94 0.07441 -0.00004 0.00054 0.00613 0.00666 0.08107 D95 2.38764 0.00009 0.01028 0.01847 0.02878 2.41643 D96 -1.98529 0.00007 -0.00140 0.00793 0.00651 -1.97878 D97 0.32794 0.00021 0.00834 0.02027 0.02864 0.35658 D98 -0.97757 -0.00028 0.00570 -0.00273 0.00300 -0.97457 D99 -3.05981 -0.00003 0.00614 -0.00080 0.00538 -3.05443 D100 1.18968 -0.00007 0.00738 -0.00035 0.00706 1.19675 D101 2.99557 -0.00022 -0.00412 -0.01387 -0.01803 2.97753 D102 0.91332 0.00003 -0.00368 -0.01194 -0.01565 0.89767 D103 -1.12036 -0.00001 -0.00244 -0.01149 -0.01397 -1.13433 D104 2.98268 0.00004 -0.00481 -0.00436 -0.00918 2.97350 D105 -1.18885 -0.00003 -0.00438 -0.00514 -0.00952 -1.19838 D106 0.91853 0.00004 -0.00558 -0.00519 -0.01077 0.90775 D107 -0.96507 0.00001 0.00653 0.00680 0.01334 -0.95173 D108 1.14659 -0.00006 0.00696 0.00603 0.01299 1.15958 D109 -3.02922 0.00001 0.00577 0.00597 0.01174 -3.01748 D110 0.78616 0.00013 -0.01075 -0.01074 -0.02148 0.76468 D111 -1.33282 0.00012 -0.01020 -0.01351 -0.02368 -1.35650 D112 2.91590 -0.00007 -0.01126 -0.01849 -0.02974 2.88616 D113 2.85158 0.00017 -0.01219 -0.01045 -0.02265 2.82893 D114 0.73260 0.00015 -0.01164 -0.01321 -0.02484 0.70776 D115 -1.30187 -0.00003 -0.01270 -0.01819 -0.03090 -1.33277 D116 -1.40558 0.00010 -0.01217 -0.01159 -0.02376 -1.42934 D117 2.75862 0.00008 -0.01162 -0.01435 -0.02596 2.73267 D118 0.72416 -0.00010 -0.01268 -0.01933 -0.03202 0.69214 D119 -0.07403 -0.00003 0.00326 0.00383 0.00712 -0.06691 D120 -3.11033 -0.00014 0.00813 0.00055 0.00866 -3.10167 D121 3.05477 0.00011 -0.00298 0.00497 0.00205 3.05682 D122 0.01847 0.00000 0.00189 0.00168 0.00359 0.02206 D123 0.68001 -0.00012 -0.00031 -0.00326 -0.00369 0.67632 D124 -1.38902 -0.00027 -0.00580 -0.01459 -0.02048 -1.40949 D125 2.83068 0.00022 -0.00354 -0.00488 -0.00846 2.82222 D126 -2.56214 -0.00002 -0.00470 0.00015 -0.00458 -2.56672 D127 1.65202 -0.00018 -0.01019 -0.01118 -0.02137 1.63065 D128 -0.41147 0.00032 -0.00793 -0.00147 -0.00935 -0.42083 D129 -0.49139 0.00015 -0.00329 -0.00331 -0.00656 -0.49795 D130 -2.67078 0.00005 -0.00478 -0.00487 -0.00970 -2.68048 D131 1.60390 -0.00009 -0.00458 -0.00451 -0.00926 1.59464 D132 1.59147 0.00004 0.00194 0.00289 0.00487 1.59635 D133 -0.58792 -0.00005 0.00045 0.00132 0.00173 -0.58619 D134 -2.59643 -0.00020 0.00065 0.00168 0.00218 -2.59425 D135 -2.68608 0.00023 0.00242 0.00469 0.00721 -2.67887 D136 1.41771 0.00014 0.00093 0.00313 0.00407 1.42178 D137 -0.59080 -0.00001 0.00112 0.00349 0.00451 -0.58628 D138 1.40115 0.00044 0.02478 0.07542 0.10027 1.50142 D139 -2.65987 0.00028 0.02088 0.07029 0.09117 -2.56870 D140 -0.66630 0.00087 0.02453 0.08190 0.10636 -0.55994 D141 0.34576 -0.00019 -0.01068 -0.02721 -0.03788 0.30788 D142 -1.80885 -0.00029 -0.01036 -0.02782 -0.03817 -1.84702 D143 2.43004 -0.00023 -0.01147 -0.02965 -0.04118 2.38885 D144 0.00939 0.00008 -0.00728 0.01439 0.00718 0.01658 D145 -3.12576 -0.00031 -0.00319 -0.03828 -0.04155 3.11588 D146 -0.99986 0.00013 -0.00022 0.03077 0.03052 -0.96934 D147 1.05554 0.00032 -0.00306 0.03045 0.02737 1.08290 D148 -3.11673 0.00019 -0.00189 0.02971 0.02779 -3.08894 D149 2.14833 -0.00027 0.00397 -0.02319 -0.01920 2.12913 D150 -2.07946 -0.00009 0.00112 -0.02351 -0.02236 -2.10182 D151 0.03146 -0.00021 0.00229 -0.02425 -0.02193 0.00952 D152 0.01080 0.00041 -0.00408 0.04874 0.04461 0.05541 D153 -3.11840 -0.00027 0.00208 -0.04342 -0.04130 3.12349 D154 3.13107 0.00033 -0.00107 0.05855 0.05746 -3.09465 D155 -1.04005 0.00034 0.00042 0.06068 0.06108 -0.97896 D156 1.01805 0.00052 -0.00261 0.06017 0.05755 1.07559 D157 0.00226 -0.00038 0.00528 -0.03654 -0.03124 -0.02898 D158 2.11433 -0.00037 0.00677 -0.03440 -0.02762 2.08671 D159 -2.11076 -0.00018 0.00374 -0.03491 -0.03116 -2.14192 Item Value Threshold Converged? Maximum Force 0.001752 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.385474 0.001800 NO RMS Displacement 0.055910 0.001200 NO Predicted change in Energy=-4.091238D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048372 0.004783 -0.060129 2 6 0 0.097500 -0.157103 1.444505 3 6 0 1.285931 -0.256734 2.191414 4 6 0 1.262729 -0.143568 3.584440 5 6 0 0.074369 0.142006 4.265946 6 6 0 -1.094006 0.250158 3.523554 7 6 0 -1.082451 -0.005117 2.159035 8 6 0 -2.488064 0.131201 1.617627 9 6 0 -2.361390 0.894421 0.276966 10 6 0 -1.396836 0.052627 -0.610258 11 1 0 -1.368043 0.528696 -1.604298 12 7 0 -1.887878 -1.340027 -0.742927 13 6 0 -3.179442 -1.627174 -0.138618 14 6 0 -3.171236 -1.254596 1.349213 15 1 0 -2.646473 -2.027769 1.919692 16 1 0 -4.206827 -1.231167 1.708243 17 1 0 -3.362703 -2.703827 -0.239264 18 1 0 -4.020755 -1.127166 -0.661236 19 6 0 -1.749425 -1.863350 -2.088921 20 1 0 -1.963547 -2.938035 -2.093198 21 1 0 -2.422038 -1.377647 -2.824377 22 1 0 -0.719953 -1.726762 -2.439153 23 6 0 -1.918318 2.314571 0.510201 24 6 0 -2.350556 2.996456 1.574077 25 6 0 -3.357323 2.397778 2.522712 26 6 0 -3.160182 0.887775 2.807513 27 1 0 -4.126008 0.456404 3.079616 28 8 0 -2.309367 0.669066 3.975137 29 1 0 -4.354319 2.517156 2.080812 30 8 0 -3.368520 3.088829 3.791227 31 6 0 -4.160153 4.187982 3.873309 32 8 0 -4.850494 4.594591 2.964116 33 6 0 -4.096941 4.779889 5.261410 34 1 0 -4.361966 4.021865 6.005876 35 1 0 -3.073175 5.101380 5.481288 36 1 0 -4.778018 5.628585 5.326184 37 1 0 -2.074215 4.033456 1.744546 38 1 0 -1.251930 2.780467 -0.213866 39 1 0 -3.334553 0.911127 -0.234844 40 8 0 0.103487 0.449050 5.628071 41 6 0 -0.455914 -0.459124 6.495901 42 8 0 -0.914710 -1.518468 6.153383 43 6 0 -0.304681 0.035780 7.914024 44 1 0 -0.705736 -0.707074 8.603957 45 1 0 0.751098 0.224857 8.135944 46 1 0 -0.835276 0.986241 8.031676 47 1 0 2.179028 -0.219820 4.162410 48 1 0 2.237305 -0.399534 1.684747 49 1 0 0.569537 0.939115 -0.315474 50 1 0 0.585987 -0.798701 -0.579502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514115 0.000000 3 C 2.582516 1.407184 0.000000 4 C 3.844419 2.436650 1.397808 0.000000 5 C 4.328330 2.837346 2.435274 1.399358 0.000000 6 C 3.769354 2.430637 2.774101 2.390174 1.388504 7 C 2.490693 1.387782 2.381930 2.747875 2.408101 8 C 3.043741 2.607342 3.837025 4.244090 3.685074 9 C 2.590761 2.918046 4.277057 5.015082 4.734027 10 C 1.547113 2.549329 3.891312 4.970641 5.094095 11 H 2.159902 3.451570 4.697649 5.856271 6.057215 12 N 2.454341 3.182121 4.456113 5.484883 5.579932 13 C 3.617765 3.925014 5.219837 5.982903 5.754777 14 C 3.733385 3.449378 4.644499 5.088288 4.581680 15 H 3.913202 3.354785 4.321365 4.647953 4.197120 16 H 4.770894 4.444143 5.599407 5.883794 5.172629 17 H 4.359368 4.614530 5.788459 6.524589 6.341069 18 H 4.266197 4.726013 6.087379 6.848974 6.531307 19 C 3.292110 4.336762 5.487792 6.649643 6.908836 20 H 4.103823 4.949428 6.008859 7.103062 7.353807 21 H 3.956653 5.105013 6.337479 7.494891 7.669034 22 H 3.041106 4.267887 5.256112 6.536147 7.005826 23 C 3.086790 3.323496 4.439065 5.060875 4.774565 24 C 4.168405 3.994334 4.918169 5.192027 4.612409 25 C 4.898597 4.430096 5.358731 5.378716 4.461377 26 C 4.392934 3.682669 4.632213 4.607540 3.625675 27 H 5.242844 4.570340 5.530511 5.445485 4.376003 28 O 4.720549 3.588825 4.118852 3.684141 2.458569 29 H 5.502667 5.232135 6.286423 6.394652 5.479911 30 O 6.001620 5.296837 5.951143 5.651515 4.556601 31 C 7.119184 6.550303 7.228008 6.946468 5.869861 32 O 7.362832 7.026412 7.860543 7.759281 6.765689 33 C 8.264626 7.519042 7.985471 7.468515 6.316703 34 H 8.507906 7.626056 8.047066 7.406172 6.145058 35 H 8.150255 7.348499 7.650781 7.064529 5.998290 36 H 9.161527 8.503664 9.013060 8.534755 7.400832 37 H 4.898208 4.729393 5.467724 5.654019 5.110505 38 H 3.069014 3.633246 4.631490 5.413005 5.365563 39 H 3.506589 3.967406 5.347849 6.069128 5.698193 40 O 5.705790 4.227255 3.702285 2.423111 1.396606 41 C 6.591741 5.090588 4.647967 3.395574 2.369653 42 O 6.469587 5.005139 4.704465 3.637453 2.701457 43 C 7.982025 6.484877 5.946753 4.608062 3.669255 44 H 8.725927 7.225331 6.729803 5.421065 4.488634 45 H 8.229087 6.734125 5.987939 4.594964 3.929594 46 H 8.198866 6.750417 6.336652 5.045394 3.964960 47 H 4.734974 3.423989 2.164211 1.086033 2.138043 48 H 2.828338 2.166854 1.087298 2.150384 3.410887 49 H 1.099905 2.126509 2.868408 4.106342 4.676536 50 H 1.097435 2.178732 2.908887 4.269144 4.962364 6 7 8 9 10 6 C 0.000000 7 C 1.388240 0.000000 8 C 2.364340 1.512432 0.000000 9 C 3.544245 2.446842 1.547877 0.000000 10 C 4.149593 2.787679 2.482020 1.557609 0.000000 11 H 5.142718 3.811719 3.434131 2.158622 1.102537 12 N 4.621880 3.294249 2.845514 2.501430 1.482636 13 C 4.613558 3.508225 2.579589 2.683349 2.494365 14 C 3.362578 2.565158 1.568185 2.534530 2.949043 15 H 3.189275 2.567989 2.185747 3.364375 3.505751 16 H 3.896066 3.386463 2.195086 3.157897 3.862592 17 H 5.294508 4.270178 3.500060 3.770479 3.405922 18 H 5.289173 4.224519 3.020902 2.778585 2.877405 19 C 6.032940 4.684337 4.273444 3.684729 2.445758 20 H 6.516792 5.240212 4.844125 4.523680 3.385902 21 H 6.686527 5.339731 4.691735 3.845036 2.828259 22 H 6.293013 4.923292 4.799553 4.116093 2.639935 23 C 3.744542 2.966190 2.513585 1.505834 2.577549 24 C 3.594654 3.310546 2.868884 2.470054 3.787747 25 C 3.276669 3.328845 2.590784 2.880163 4.377069 26 C 2.277795 2.352603 1.562042 2.653635 3.935481 27 H 3.071263 3.213053 2.219466 3.340746 4.607231 28 O 1.362539 2.293048 2.424682 3.705396 4.715777 29 H 4.224976 4.131960 3.064348 3.139887 4.697069 30 O 3.647344 4.178835 3.774560 4.263774 5.699046 31 C 5.003004 5.476593 4.933707 5.197766 6.696227 32 O 5.770465 6.000301 5.226467 5.206503 6.733003 33 C 5.705806 6.450439 6.121759 6.553905 8.007125 34 H 5.573801 6.462971 6.156745 6.826684 8.265595 35 H 5.593227 6.409107 6.322413 6.729792 8.087456 36 H 6.763793 7.444908 7.015591 7.331235 8.818449 37 H 4.294069 4.179171 3.926191 3.477039 4.674499 38 H 4.516162 3.663177 3.449784 2.242540 2.760296 39 H 4.425210 3.412055 2.180935 1.099670 2.152371 40 O 2.429514 3.694175 4.785480 5.908324 6.428442 41 C 3.121713 4.405346 5.317487 6.643649 7.186426 42 O 3.174300 4.274714 5.076409 6.515151 6.960432 43 C 4.466006 5.807451 6.664898 7.955625 8.593978 44 H 5.184355 6.493972 7.258663 8.639719 9.271274 45 H 4.967816 6.256056 7.279381 8.479353 9.007737 46 H 4.575142 5.960855 6.678534 7.903985 8.710339 47 H 3.367754 3.833648 5.327371 6.078947 5.969874 48 H 3.860175 3.376581 4.755554 4.980378 4.321861 49 H 4.240304 3.121512 3.706552 2.990537 2.177012 50 H 4.556046 3.303490 3.891257 3.505315 2.158077 11 12 13 14 15 11 H 0.000000 12 N 2.122337 0.000000 13 C 3.174454 1.454572 0.000000 14 C 3.892925 2.455881 1.533793 0.000000 15 H 4.537445 2.852717 2.163602 1.094815 0.000000 16 H 4.704119 3.376034 2.150171 1.096312 1.764650 17 H 4.036234 2.070926 1.096767 2.158747 2.373001 18 H 3.266210 2.145029 1.109481 2.186282 3.059564 19 C 2.470263 1.450771 2.429899 3.769999 4.111047 20 H 3.551320 2.093463 2.648989 4.017794 4.171122 21 H 2.496726 2.149227 2.801647 4.242085 4.793664 22 H 2.490802 2.095423 3.369194 4.536899 4.775104 23 C 2.821925 3.863592 4.189123 3.874623 4.623072 24 C 4.142130 4.938387 4.999833 4.335381 5.044786 25 C 4.948021 5.176374 4.828515 3.840777 4.522656 26 C 4.775434 4.380351 3.873631 2.591624 3.090715 27 H 5.436051 4.779981 3.948963 2.614079 3.115376 28 O 5.660026 5.145312 4.790900 3.367309 3.407552 29 H 5.143136 5.379097 4.845789 4.020079 4.857885 30 O 6.298244 6.508887 6.141670 4.986752 5.495778 31 C 7.154749 7.551937 7.132558 6.080352 6.689052 32 O 7.037711 7.598615 7.150505 6.296095 7.057208 33 C 8.523935 8.853552 8.429267 7.251015 7.721084 34 H 8.892725 8.967571 8.429994 7.137464 7.499193 35 H 8.603629 9.035347 8.767443 7.581694 7.980714 36 H 9.255722 9.682385 9.223098 8.110255 8.646817 37 H 4.898651 5.924235 6.067171 5.415094 6.090699 38 H 2.649011 4.202714 4.811264 4.733782 5.442054 39 H 2.426688 2.723730 2.544855 2.688171 3.708448 40 O 7.380983 6.910568 6.952915 5.651093 5.239178 41 C 8.211029 7.431496 7.266277 5.873172 5.310451 42 O 8.036044 6.966920 6.688056 5.314281 4.602448 43 C 9.590211 8.907421 8.710608 7.278664 6.758272 44 H 10.304089 9.442580 9.132273 7.681783 7.084496 45 H 9.972733 9.394009 9.345990 7.977043 7.433680 46 H 9.661531 9.138553 8.892623 7.425185 7.051315 47 H 6.811528 6.469692 7.013749 6.132713 5.619958 48 H 4.967693 4.878039 5.845760 5.485986 5.153410 49 H 2.362991 3.378771 4.546642 4.645098 4.913358 50 H 2.574961 2.537667 3.880619 4.247883 4.266776 16 17 18 19 20 16 H 0.000000 17 H 2.583420 0.000000 18 H 2.379048 1.759817 0.000000 19 C 4.566939 2.594281 2.781940 0.000000 20 H 4.732510 2.334429 3.092227 1.095817 0.000000 21 H 4.873558 3.053917 2.701446 1.108698 1.783157 22 H 5.441029 3.574674 3.796814 1.095961 1.770140 23 C 4.386894 5.275629 4.199769 4.923310 5.862560 24 C 4.619149 6.066785 4.979001 6.115279 6.986907 25 C 3.815005 5.801286 4.796134 6.481490 7.191671 26 C 2.606487 4.714178 4.102779 5.790854 6.331328 27 H 2.176027 4.645930 4.063588 6.143548 6.554118 28 O 3.514263 5.499736 5.258446 6.595412 7.067917 29 H 3.769680 5.798683 4.572874 6.584905 7.273050 30 O 4.868670 7.056895 6.166397 7.856315 8.539526 31 C 5.835827 8.065124 6.988014 8.830539 9.550100 32 O 5.994246 8.108149 6.824232 8.766688 9.521100 33 C 6.983542 9.316787 8.365216 10.181887 10.872349 34 H 6.788819 9.232293 8.430856 10.343446 10.944753 35 H 7.458028 9.681415 8.799050 10.371491 11.101184 36 H 7.776372 10.119606 9.058853 10.967464 11.677134 37 H 5.680283 7.140497 6.017377 7.040830 7.958783 38 H 5.340330 5.876520 4.810003 5.032730 6.061316 39 H 3.020906 3.615066 2.192560 3.694314 4.488784 40 O 6.063579 7.508710 7.684349 8.266344 8.681185 41 C 6.130829 7.671412 8.023652 8.794555 9.065902 42 O 5.538939 6.947207 7.499311 8.291638 8.433346 43 C 7.439329 9.128694 9.417895 10.283622 10.570709 44 H 7.751334 9.447172 9.849347 10.805734 10.999472 45 H 8.247204 9.779809 10.098957 10.731313 11.045747 46 H 7.501337 9.402816 9.496341 10.553782 10.917234 47 H 6.915555 7.500387 7.907475 7.563932 7.980116 48 H 6.497615 6.353871 6.722828 5.681315 6.193869 49 H 5.623096 5.360909 5.045776 4.046790 4.960757 50 H 5.328402 4.397433 4.619161 2.977578 3.656249 21 22 23 24 25 21 H 0.000000 22 H 1.779711 0.000000 23 C 5.000562 5.144623 0.000000 24 C 6.203570 6.408875 1.335526 0.000000 25 C 6.612106 6.970485 2.475451 1.507283 0.000000 26 C 6.115159 6.349647 2.975838 2.573596 1.549221 27 H 6.412830 6.842824 3.863751 3.445394 2.161007 28 O 7.101768 7.029178 3.855696 3.344179 2.489216 29 H 6.554699 7.186761 2.905505 2.121691 1.097054 30 O 8.038125 8.307976 3.669836 2.441422 1.444579 31 C 8.880105 9.309477 4.454884 3.159247 2.381907 32 O 8.664391 9.285267 4.451724 3.276573 2.692653 33 C 10.300509 10.631990 5.779115 4.452742 3.704315 34 H 10.530499 10.845713 6.252097 4.973738 3.972329 35 H 10.553948 10.718888 5.814783 4.496574 4.017881 36 H 11.003162 11.439820 6.508016 5.186423 4.507321 37 H 7.090563 7.246894 2.121904 1.086643 2.219763 38 H 5.047161 5.054702 1.088763 2.109590 3.473900 39 H 3.574472 4.318977 2.128489 2.930707 3.132852 40 O 9.008828 8.395971 5.810376 5.380193 5.041627 41 C 9.569583 9.028390 6.757265 6.305161 5.689139 42 O 9.104506 8.597267 6.895283 6.589100 5.872403 43 C 11.036042 10.510342 7.912857 7.290139 6.630528 44 H 11.575931 11.090097 8.724081 8.114233 7.324791 45 H 11.522389 10.853824 8.345337 7.769178 7.287599 46 H 11.223175 10.817206 7.714275 6.930918 6.221081 47 H 8.445446 7.365841 6.045661 6.128706 6.339685 48 H 6.557315 5.245328 5.100504 5.709070 6.310864 49 H 4.539989 3.644132 2.960243 4.041039 5.059963 50 H 3.797744 2.454604 4.141432 5.259697 5.949026 26 27 28 29 30 26 C 0.000000 27 H 1.092219 0.000000 28 O 1.461186 2.036509 0.000000 29 H 2.146844 2.301397 3.344507 0.000000 30 O 2.419863 2.830166 2.647807 2.055268 0.000000 31 C 3.609326 3.815205 3.977254 2.458131 1.357040 32 O 4.077029 4.202714 4.784269 2.311310 2.268850 33 C 4.695496 4.842890 4.663559 3.911829 2.356208 34 H 4.636414 4.618570 4.424740 4.203609 2.600415 35 H 4.991103 5.334068 4.743132 4.459010 2.644597 36 H 5.606816 5.676587 5.702315 4.515856 3.285291 37 H 3.493499 4.334463 4.043508 2.758825 2.599318 38 H 4.043814 4.950617 4.808735 3.867776 4.540464 39 H 3.047439 3.437851 4.339762 2.996918 4.577422 40 O 4.335846 4.937946 2.932996 6.060704 4.732574 41 C 4.767747 5.096939 3.326012 6.599152 5.327899 42 O 4.693293 4.864217 3.387496 6.686030 5.729586 43 C 5.912380 6.176647 4.464823 7.522177 5.975422 44 H 6.493582 6.600780 5.088356 8.139977 6.682938 45 H 6.643023 7.028958 5.184215 8.245274 6.637029 46 H 5.718983 5.969301 4.327708 7.080970 5.368390 47 H 5.618690 6.432978 4.579397 7.383001 6.469948 48 H 5.661328 6.570392 5.201925 7.218965 6.930456 49 H 4.864821 5.814446 5.174008 5.698838 6.082315 50 H 5.324458 6.096502 5.593045 6.517576 7.060757 31 32 33 34 35 31 C 0.000000 32 O 1.211830 0.000000 33 C 1.510355 2.424817 0.000000 34 H 2.148526 3.133524 1.095019 0.000000 35 H 2.145089 3.122795 1.095353 1.761115 0.000000 36 H 2.137274 2.579489 1.090114 1.793496 1.791226 37 H 2.984401 3.083821 4.125156 4.836618 4.012682 38 H 5.209977 5.132278 6.486171 7.063893 6.413918 39 H 5.319429 5.108751 6.764419 7.048323 7.092298 40 O 5.936112 6.987424 6.044352 5.731319 5.635326 41 C 6.495766 7.571385 6.498330 5.964615 6.228860 42 O 6.949476 7.939226 7.112771 6.526916 6.995218 43 C 6.959369 8.120884 6.627531 5.999289 6.264429 44 H 7.633715 8.780346 7.264960 6.517738 7.006709 45 H 7.615564 8.787503 7.246706 6.715497 6.741865 46 H 6.212726 7.404210 5.718793 5.075079 5.333577 47 H 7.726416 8.603989 8.098930 8.010922 7.592117 48 H 8.170838 8.764415 8.929816 9.042749 8.536684 49 H 7.104295 7.314024 8.223697 8.589676 8.012256 50 H 8.198804 8.438018 9.336312 9.543967 9.215942 36 37 38 39 40 36 H 0.000000 37 H 4.762680 0.000000 38 H 7.158019 2.466072 0.000000 39 H 7.433912 3.905813 2.798605 0.000000 40 O 7.123750 5.715953 6.434352 6.812298 0.000000 41 C 7.557051 6.736286 7.493302 7.447622 1.375078 42 O 8.166381 7.183743 7.690021 7.250380 2.276798 43 C 7.614928 7.561423 8.630943 8.737872 2.358595 44 H 8.213882 8.449667 9.498172 9.362353 3.293533 45 H 8.225944 7.958504 8.958940 9.339893 2.599825 46 H 6.664553 7.095667 8.448776 8.636398 2.635748 47 H 9.162898 6.482785 6.318622 7.142440 2.627436 48 H 9.940476 6.184189 5.088409 6.037240 4.563231 49 H 9.078314 4.561584 2.592035 3.905022 5.981897 50 H 10.244984 5.985618 4.040059 4.291029 6.350091 41 42 43 44 45 41 C 0.000000 42 O 1.204169 0.000000 43 C 1.509594 2.426455 0.000000 44 H 2.137238 2.589854 1.090269 0.000000 45 H 2.148127 3.121642 1.095294 1.791619 0.000000 46 H 2.142802 3.131751 1.094874 1.792094 1.762714 47 H 3.527800 3.901497 4.506523 5.318517 4.245668 48 H 5.513999 5.581749 6.742038 7.525393 6.649558 49 H 7.028617 7.077345 8.324957 9.159285 8.483490 50 H 7.159763 6.935553 8.580771 9.274312 8.776898 46 47 48 49 50 46 H 0.000000 47 H 5.050923 0.000000 48 H 7.186420 2.484856 0.000000 49 H 8.464669 4.897452 2.928194 0.000000 50 H 8.908333 5.035733 2.830726 1.757836 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.829217 -0.841966 1.514575 2 6 0 1.510478 -1.466063 1.109636 3 6 0 0.920247 -2.563356 1.763656 4 6 0 -0.406373 -2.918110 1.502708 5 6 0 -1.202496 -2.153330 0.642764 6 6 0 -0.618756 -1.065083 0.008012 7 6 0 0.736362 -0.807531 0.164639 8 6 0 1.112660 0.393133 -0.674562 9 6 0 2.055189 1.253138 0.201768 10 6 0 3.246024 0.328187 0.592310 11 1 0 3.976631 0.948614 1.137167 12 7 0 3.885910 -0.241537 -0.617719 13 6 0 3.378587 0.230511 -1.896614 14 6 0 1.865360 -0.000625 -1.992744 15 1 0 1.667045 -1.053917 -2.216053 16 1 0 1.475347 0.589126 -2.830589 17 1 0 3.881113 -0.341203 -2.686239 18 1 0 3.623683 1.294905 -2.091399 19 6 0 5.334481 -0.255079 -0.539009 20 1 0 5.746081 -0.835820 -1.372159 21 1 0 5.789179 0.755644 -0.569020 22 1 0 5.653843 -0.735690 0.392738 23 6 0 1.309749 1.841085 1.370603 24 6 0 0.044647 2.247426 1.236312 25 6 0 -0.644293 2.209580 -0.103774 26 6 0 -0.309144 0.969047 -0.969130 27 1 0 -0.438830 1.233605 -2.020858 28 8 0 -1.256567 -0.118746 -0.736404 29 1 0 -0.332969 3.095054 -0.671699 30 8 0 -2.080629 2.276370 0.035103 31 6 0 -2.622486 3.517850 0.116818 32 8 0 -1.978059 4.542726 0.063200 33 6 0 -4.126617 3.429958 0.221874 34 1 0 -4.529485 2.856600 -0.619569 35 1 0 -4.403924 2.895078 1.136643 36 1 0 -4.549703 4.434563 0.232636 37 1 0 -0.502131 2.708094 2.054610 38 1 0 1.827130 1.943899 2.323047 39 1 0 2.471937 2.075939 -0.397059 40 8 0 -2.573566 -2.402272 0.549475 41 6 0 -3.045888 -2.920543 -0.633381 42 8 0 -2.341066 -3.219736 -1.562753 43 6 0 -4.535593 -3.142024 -0.530428 44 1 0 -4.900847 -3.597168 -1.451362 45 1 0 -4.761695 -3.788135 0.324607 46 1 0 -5.039559 -2.185879 -0.355632 47 1 0 -0.863594 -3.764429 2.006850 48 1 0 1.488400 -3.130236 2.497186 49 1 0 2.726061 -0.476930 2.546999 50 1 0 3.645887 -1.574928 1.528024 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2297392 0.1787194 0.1196438 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2644.3204853864 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 3.19D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 -0.007704 -0.002743 -0.011750 Ang= -1.64 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) = -1244.93169718 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 0.000098299 -0.000250404 -0.000973794 2 6 0.000192067 -0.000022512 0.001637681 3 6 -0.000853231 -0.000307488 0.000033399 4 6 -0.000896907 0.000117563 0.000052544 5 6 -0.000084590 0.001743188 0.000499846 6 6 0.000465929 -0.001741960 -0.002011186 7 6 0.001646168 0.000823131 0.001659633 8 6 -0.001503517 -0.000647092 -0.001197095 9 6 0.000313479 -0.002091150 -0.000467087 10 6 -0.001093275 -0.001276522 -0.000195721 11 1 -0.000442694 0.000262667 0.000110293 12 7 0.000963213 -0.000233262 0.000175806 13 6 0.000444408 0.000185142 -0.000358760 14 6 0.000978845 0.001333408 0.000732131 15 1 -0.000310687 0.000130333 0.000037909 16 1 -0.000354874 -0.000328492 0.000066266 17 1 -0.000184843 0.000226413 0.000089529 18 1 -0.000104902 0.000257470 0.000201873 19 6 0.000084379 0.000157376 -0.000188188 20 1 0.000114609 0.000010921 -0.000083862 21 1 -0.000095429 -0.000005319 0.000016467 22 1 -0.000078163 -0.000191174 -0.000025538 23 6 0.000110838 0.001720153 -0.000404394 24 6 -0.000102839 0.000181826 -0.000714368 25 6 0.000224867 -0.000500747 0.001975863 26 6 0.000525529 0.000012302 0.001233761 27 1 0.000165727 0.000255222 0.000122299 28 8 -0.001383148 -0.000287338 -0.000590671 29 1 -0.000127130 0.000020974 -0.000374208 30 8 0.001230118 0.000696792 -0.001949925 31 6 -0.005395434 -0.003407470 0.001553553 32 8 0.001837140 0.001320302 -0.000055353 33 6 0.002242987 0.000382322 -0.000598780 34 1 -0.000331983 0.000128074 -0.000510358 35 1 -0.000247440 0.000506892 0.000339863 36 1 0.000094515 0.000189824 0.000145250 37 1 0.000615119 -0.000261660 -0.000222380 38 1 -0.000033657 0.000225261 0.000368608 39 1 -0.000218054 0.000850057 0.000109146 40 8 -0.000814037 -0.000598537 -0.000199047 41 6 0.008893498 -0.003223602 0.000253981 42 8 -0.003616620 0.000978425 -0.000164222 43 6 -0.002592647 0.001980392 -0.000931328 44 1 -0.000228132 0.000183890 -0.000005526 45 1 -0.000281119 -0.000516203 -0.000519438 46 1 -0.000197641 0.000024018 0.000936222 47 1 0.000034674 0.000230803 -0.000194165 48 1 -0.000155654 0.000258863 -0.000024077 49 1 0.000452498 0.000175027 -0.000132516 50 1 -0.000000255 0.000321902 0.000740063 ------------------------------------------------------------------- Cartesian Forces: Max 0.008893498 RMS 0.001245125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002200549 RMS 0.000489706 Search for a local minimum. Step number 5 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -8.31D-06 DEPred=-4.09D-04 R= 2.03D-02 Trust test= 2.03D-02 RLast= 3.59D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00214 0.00497 0.00569 0.00575 0.00673 Eigenvalues --- 0.00776 0.00954 0.00965 0.01259 0.01280 Eigenvalues --- 0.01329 0.01527 0.01780 0.01803 0.01883 Eigenvalues --- 0.01993 0.02162 0.02173 0.02327 0.02413 Eigenvalues --- 0.02715 0.02786 0.02803 0.02829 0.02837 Eigenvalues --- 0.03023 0.03438 0.03674 0.03786 0.03915 Eigenvalues --- 0.04080 0.04254 0.04551 0.04684 0.04812 Eigenvalues --- 0.05000 0.05349 0.05591 0.05714 0.05782 Eigenvalues --- 0.06240 0.06535 0.06997 0.07094 0.07134 Eigenvalues --- 0.07307 0.07341 0.07422 0.07489 0.07546 Eigenvalues --- 0.07972 0.08240 0.08464 0.09167 0.09312 Eigenvalues --- 0.09367 0.09632 0.10219 0.11163 0.12800 Eigenvalues --- 0.14692 0.15568 0.15861 0.15971 0.15988 Eigenvalues --- 0.15997 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16020 0.16088 0.16451 Eigenvalues --- 0.16861 0.16957 0.18931 0.19580 0.20870 Eigenvalues --- 0.21894 0.22488 0.23969 0.24128 0.24528 Eigenvalues --- 0.24678 0.24949 0.24982 0.24996 0.25003 Eigenvalues --- 0.25157 0.25363 0.25693 0.26869 0.26975 Eigenvalues --- 0.27157 0.28300 0.29075 0.29767 0.30452 Eigenvalues --- 0.30864 0.30880 0.31354 0.31627 0.31793 Eigenvalues --- 0.31795 0.31908 0.31971 0.31984 0.32023 Eigenvalues --- 0.32030 0.32053 0.32072 0.32092 0.32119 Eigenvalues --- 0.32132 0.32162 0.32182 0.32188 0.32198 Eigenvalues --- 0.32211 0.32777 0.33255 0.33276 0.33349 Eigenvalues --- 0.33456 0.35097 0.36292 0.37456 0.38157 Eigenvalues --- 0.42159 0.45885 0.47526 0.50180 0.51811 Eigenvalues --- 0.52092 0.52199 0.53825 0.55094 0.55639 Eigenvalues --- 0.56197 0.59126 0.99680 0.99947 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.62989314D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.40515 1.19533 -0.60048 Iteration 1 RMS(Cart)= 0.03385631 RMS(Int)= 0.00101605 Iteration 2 RMS(Cart)= 0.00172506 RMS(Int)= 0.00005022 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00005020 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86126 0.00060 -0.00063 0.00049 -0.00008 2.86118 R2 2.92362 0.00061 -0.00221 0.00183 -0.00032 2.92330 R3 2.07852 0.00039 -0.00160 0.00251 0.00091 2.07943 R4 2.07385 -0.00059 0.00011 0.00008 0.00019 2.07404 R5 2.65919 -0.00125 0.00194 -0.00241 -0.00046 2.65873 R6 2.62253 -0.00089 0.00133 -0.00106 0.00022 2.62275 R7 2.64147 -0.00070 0.00162 -0.00230 -0.00062 2.64085 R8 2.05470 -0.00016 -0.00073 0.00109 0.00036 2.05505 R9 2.64440 -0.00105 0.00157 -0.00227 -0.00065 2.64375 R10 2.05230 -0.00009 -0.00092 0.00136 0.00044 2.05275 R11 2.62389 0.00037 0.00059 -0.00071 -0.00013 2.62376 R12 2.63920 -0.00085 0.00073 -0.00047 0.00026 2.63946 R13 2.62339 -0.00150 0.00161 -0.00115 0.00047 2.62386 R14 2.57483 0.00079 0.00128 -0.00451 -0.00315 2.57167 R15 2.85808 0.00088 -0.00034 -0.00092 -0.00135 2.85673 R16 2.92506 0.00031 -0.00004 0.00036 0.00027 2.92533 R17 2.96344 -0.00139 0.00463 -0.00498 -0.00041 2.96303 R18 2.95183 0.00006 0.00075 -0.00035 0.00030 2.95213 R19 2.94346 -0.00004 -0.00078 0.00131 0.00048 2.94393 R20 2.84561 0.00129 -0.00069 -0.00062 -0.00132 2.84430 R21 2.07808 0.00015 -0.00171 0.00237 0.00066 2.07874 R22 2.08349 0.00000 -0.00120 0.00225 0.00104 2.08453 R23 2.80178 -0.00067 0.00387 -0.00705 -0.00312 2.79865 R24 2.74874 0.00005 0.00109 -0.00290 -0.00174 2.74700 R25 2.74156 0.00027 0.00055 -0.00201 -0.00146 2.74010 R26 2.89845 0.00015 -0.00058 0.00125 0.00064 2.89909 R27 2.07259 -0.00020 -0.00060 0.00103 0.00043 2.07302 R28 2.09661 0.00010 -0.00121 0.00196 0.00075 2.09737 R29 2.06890 -0.00022 -0.00066 0.00098 0.00032 2.06922 R30 2.07173 0.00035 -0.00135 0.00179 0.00043 2.07216 R31 2.07079 -0.00003 -0.00065 0.00101 0.00036 2.07115 R32 2.09514 0.00004 -0.00054 0.00106 0.00051 2.09565 R33 2.07107 -0.00009 -0.00083 0.00130 0.00047 2.07154 R34 2.52378 -0.00041 -0.00011 0.00026 0.00015 2.52393 R35 2.05746 -0.00017 -0.00038 0.00072 0.00034 2.05780 R36 2.84835 0.00104 -0.00127 0.00093 -0.00034 2.84801 R37 2.05346 -0.00013 -0.00049 0.00108 0.00058 2.05404 R38 2.92760 -0.00012 0.00120 -0.00327 -0.00207 2.92554 R39 2.07313 0.00027 -0.00095 0.00067 -0.00029 2.07284 R40 2.72986 -0.00103 -0.00023 0.00312 0.00289 2.73275 R41 2.06399 -0.00022 -0.00098 0.00146 0.00048 2.06448 R42 2.76124 -0.00091 -0.00012 0.00268 0.00256 2.76380 R43 2.56443 0.00039 -0.00028 0.00042 0.00014 2.56458 R44 2.29003 -0.00056 0.00010 0.00010 0.00020 2.29023 R45 2.85416 -0.00003 -0.00011 0.00038 0.00026 2.85442 R46 2.06929 -0.00035 -0.00068 0.00092 0.00024 2.06953 R47 2.06992 -0.00002 -0.00056 0.00112 0.00056 2.07048 R48 2.06002 0.00010 -0.00083 0.00105 0.00022 2.06024 R49 2.59852 -0.00069 0.00044 0.00028 0.00072 2.59925 R50 2.27555 0.00057 -0.00033 0.00031 -0.00002 2.27553 R51 2.85272 -0.00027 0.00035 -0.00023 0.00012 2.85284 R52 2.06031 -0.00004 -0.00063 0.00086 0.00023 2.06054 R53 2.06981 -0.00047 -0.00085 0.00099 0.00014 2.06995 R54 2.06901 0.00022 -0.00061 0.00128 0.00066 2.06967 A1 1.96814 -0.00005 0.00036 -0.00121 -0.00089 1.96726 A2 1.88194 -0.00003 0.00163 -0.00328 -0.00167 1.88027 A3 1.95640 -0.00035 0.00186 -0.00045 0.00141 1.95781 A4 1.91113 0.00028 -0.00059 -0.00007 -0.00068 1.91045 A5 1.88807 0.00028 -0.00458 0.00752 0.00294 1.89100 A6 1.85453 -0.00010 0.00149 -0.00272 -0.00123 1.85330 A7 2.16812 -0.00023 0.00060 -0.00115 -0.00048 2.16764 A8 2.06275 0.00022 -0.00032 -0.00016 -0.00053 2.06222 A9 2.04040 0.00002 -0.00030 0.00097 0.00057 2.04097 A10 2.10507 0.00012 0.00006 -0.00019 -0.00014 2.10493 A11 2.09547 -0.00016 0.00079 -0.00141 -0.00063 2.09484 A12 2.08237 0.00004 -0.00079 0.00158 0.00078 2.08315 A13 2.11293 0.00008 -0.00038 0.00020 -0.00015 2.11278 A14 2.10677 -0.00018 0.00046 0.00020 0.00063 2.10740 A15 2.06195 0.00010 -0.00012 -0.00020 -0.00035 2.06160 A16 2.06019 -0.00035 0.00056 -0.00006 0.00039 2.06058 A17 2.09688 -0.00061 0.00081 -0.00431 -0.00357 2.09331 A18 2.11986 0.00100 -0.00152 0.00448 0.00287 2.12273 A19 2.09926 0.00000 -0.00028 0.00010 -0.00025 2.09901 A20 2.21094 0.00000 0.00030 -0.00142 -0.00099 2.20995 A21 1.97113 0.00000 0.00009 0.00118 0.00120 1.97233 A22 2.13328 0.00017 0.00042 -0.00181 -0.00138 2.13190 A23 2.23414 -0.00016 -0.00012 0.00089 0.00071 2.23485 A24 1.90450 0.00001 -0.00035 0.00059 0.00017 1.90467 A25 1.85296 0.00011 -0.00227 0.00376 0.00156 1.85452 A26 1.96763 0.00004 -0.00142 0.00332 0.00190 1.96953 A27 1.74250 -0.00014 -0.00010 0.00149 0.00132 1.74382 A28 1.89983 -0.00001 0.00260 -0.00483 -0.00229 1.89754 A29 2.04448 0.00025 -0.00247 0.00247 0.00002 2.04450 A30 1.95083 -0.00023 0.00295 -0.00476 -0.00178 1.94905 A31 1.85204 -0.00003 -0.00015 0.00013 -0.00004 1.85200 A32 1.93365 0.00002 0.00000 0.00067 0.00067 1.93432 A33 1.91578 0.00002 0.00074 -0.00210 -0.00140 1.91438 A34 1.99952 0.00016 -0.00251 0.00460 0.00211 2.00162 A35 1.86619 0.00020 -0.00229 0.00133 -0.00098 1.86521 A36 1.89457 -0.00037 0.00416 -0.00471 -0.00053 1.89404 A37 1.97429 -0.00022 -0.00119 0.00160 0.00035 1.97464 A38 1.88552 0.00025 -0.00298 0.00405 0.00109 1.88661 A39 1.88825 -0.00004 0.00022 -0.00041 -0.00016 1.88810 A40 1.87168 -0.00023 0.00132 -0.00165 -0.00030 1.87138 A41 1.93212 0.00028 0.00200 -0.00368 -0.00168 1.93045 A42 1.91088 -0.00003 0.00054 0.00028 0.00080 1.91167 A43 2.02899 -0.00058 0.00425 -0.00280 0.00136 2.03035 A44 1.97169 0.00015 0.00086 0.00051 0.00108 1.97277 A45 1.98120 0.00028 -0.00085 0.00338 0.00225 1.98345 A46 1.92869 0.00034 -0.00129 0.00223 0.00083 1.92952 A47 1.87972 -0.00006 -0.00184 0.00229 0.00045 1.88017 A48 1.96996 0.00009 0.00137 -0.00143 0.00001 1.96997 A49 1.90537 -0.00017 0.00209 -0.00316 -0.00105 1.90432 A50 1.92999 -0.00031 0.00030 -0.00030 0.00002 1.93001 A51 1.84676 0.00009 -0.00058 0.00022 -0.00037 1.84639 A52 1.96386 -0.00007 0.00350 -0.00381 -0.00046 1.96340 A53 1.90295 0.00014 -0.00100 0.00060 -0.00033 1.90261 A54 1.91408 0.00010 0.00095 -0.00293 -0.00196 1.91212 A55 1.91397 -0.00003 -0.00469 0.00756 0.00287 1.91683 A56 1.89422 -0.00001 0.00081 -0.00143 -0.00048 1.89373 A57 1.87257 -0.00014 0.00027 0.00018 0.00041 1.87299 A58 1.91637 0.00010 -0.00021 0.00086 0.00065 1.91702 A59 1.98179 -0.00009 0.00070 -0.00079 -0.00008 1.98171 A60 1.91896 0.00017 -0.00187 0.00293 0.00106 1.92002 A61 1.88442 -0.00003 0.00047 -0.00098 -0.00051 1.88390 A62 1.88023 -0.00019 0.00130 -0.00188 -0.00058 1.87965 A63 1.87893 0.00003 -0.00031 -0.00031 -0.00062 1.87831 A64 2.10560 -0.00036 0.00010 -0.00030 -0.00021 2.10539 A65 2.07219 0.00058 -0.00075 0.00087 0.00007 2.07226 A66 2.10526 -0.00022 0.00066 -0.00045 0.00016 2.10542 A67 2.11149 0.00023 -0.00169 0.00310 0.00143 2.11292 A68 2.12929 -0.00067 0.00197 -0.00157 0.00036 2.12965 A69 2.03775 0.00046 -0.00086 -0.00070 -0.00160 2.03615 A70 2.00186 0.00013 0.00032 -0.00161 -0.00137 2.00049 A71 1.88629 -0.00012 0.00273 -0.00202 0.00071 1.88700 A72 1.94747 0.00014 -0.00001 -0.00374 -0.00379 1.94369 A73 1.87104 -0.00005 -0.00222 0.00678 0.00453 1.87557 A74 1.88160 -0.00013 -0.00197 0.00448 0.00248 1.88408 A75 1.86985 0.00001 0.00132 -0.00370 -0.00239 1.86746 A76 1.96796 -0.00012 -0.00008 0.00147 0.00142 1.96938 A77 1.95948 0.00011 0.00034 -0.00168 -0.00136 1.95812 A78 1.86050 -0.00011 0.00027 0.00028 0.00038 1.86088 A79 1.89465 -0.00011 0.00047 0.00172 0.00216 1.89681 A80 1.94646 0.00036 -0.00125 -0.00157 -0.00271 1.94375 A81 1.83041 -0.00012 0.00023 -0.00046 -0.00015 1.83026 A82 1.87607 0.00019 -0.00084 0.00225 0.00112 1.87719 A83 2.03208 0.00142 -0.00161 0.00249 0.00088 2.03296 A84 2.16362 0.00051 -0.00164 0.00376 0.00207 2.16569 A85 1.92687 -0.00027 0.00087 -0.00098 -0.00016 1.92672 A86 2.19184 -0.00015 0.00126 -0.00228 -0.00108 2.19076 A87 1.92135 -0.00062 -0.00137 0.00031 -0.00107 1.92028 A88 1.91626 0.00092 0.00003 0.00124 0.00127 1.91753 A89 1.91088 0.00010 -0.00024 0.00030 0.00006 1.91094 A90 1.86807 0.00016 -0.00170 0.00184 0.00012 1.86819 A91 1.92552 -0.00003 0.00179 -0.00159 0.00020 1.92572 A92 1.92145 -0.00054 0.00150 -0.00207 -0.00058 1.92087 A93 2.05087 -0.00017 0.00145 -0.00221 -0.00076 2.05011 A94 2.16097 0.00037 -0.00060 0.00177 0.00112 2.16209 A95 1.91303 0.00006 0.00080 -0.00021 0.00055 1.91358 A96 2.20656 -0.00017 0.00128 -0.00029 0.00094 2.20750 A97 1.91160 -0.00012 0.00005 0.00029 0.00035 1.91194 A98 1.92143 -0.00099 -0.00238 0.00083 -0.00156 1.91988 A99 1.91452 0.00145 0.00100 0.00049 0.00149 1.91601 A100 1.92195 0.00023 0.00147 -0.00108 0.00040 1.92235 A101 1.92326 -0.00067 0.00161 -0.00251 -0.00091 1.92236 A102 1.87078 0.00010 -0.00175 0.00199 0.00023 1.87101 D1 3.11722 -0.00022 0.00236 -0.00712 -0.00475 3.11247 D2 -0.19502 -0.00015 0.00167 -0.00948 -0.00778 -0.20280 D3 -1.05391 0.00007 0.00292 -0.01020 -0.00729 -1.06120 D4 1.91704 0.00014 0.00222 -0.01256 -0.01032 1.90672 D5 0.98132 -0.00027 0.00678 -0.01579 -0.00902 0.97230 D6 -2.33092 -0.00021 0.00609 -0.01814 -0.01205 -2.34297 D7 0.71545 0.00020 -0.00005 0.00595 0.00592 0.72136 D8 2.78447 -0.00006 -0.00108 0.00755 0.00647 2.79094 D9 -1.43159 0.00002 -0.00196 0.00988 0.00794 -1.42365 D10 -1.37990 0.00009 -0.00188 0.01094 0.00907 -1.37083 D11 0.68912 -0.00017 -0.00291 0.01254 0.00962 0.69875 D12 2.75625 -0.00010 -0.00379 0.01487 0.01109 2.76734 D13 2.88926 -0.00009 -0.00080 0.01008 0.00928 2.89854 D14 -1.32490 -0.00035 -0.00183 0.01168 0.00984 -1.31506 D15 0.74223 -0.00027 -0.00271 0.01401 0.01130 0.75353 D16 2.92342 0.00020 0.00125 -0.00687 -0.00564 2.91778 D17 -0.19272 0.00023 -0.00049 -0.00589 -0.00641 -0.19912 D18 -0.04952 0.00012 0.00191 -0.00445 -0.00255 -0.05206 D19 3.11753 0.00014 0.00017 -0.00347 -0.00331 3.11421 D20 -2.80972 -0.00022 0.00031 0.00826 0.00855 -2.80116 D21 0.15310 -0.00005 -0.00102 0.00570 0.00466 0.15776 D22 0.17376 -0.00018 -0.00023 0.00588 0.00565 0.17941 D23 3.13658 -0.00001 -0.00156 0.00332 0.00176 3.13833 D24 -0.06029 -0.00002 -0.00220 0.00279 0.00056 -0.05972 D25 -3.14117 0.00001 -0.00083 -0.00128 -0.00214 3.13988 D26 3.05604 -0.00004 -0.00045 0.00178 0.00131 3.05735 D27 -0.02484 -0.00002 0.00092 -0.00229 -0.00140 -0.02624 D28 0.04991 0.00000 0.00085 -0.00246 -0.00160 0.04831 D29 -2.97348 -0.00039 0.00484 -0.00382 0.00098 -2.97249 D30 3.13231 -0.00004 -0.00044 0.00152 0.00107 3.13337 D31 0.10892 -0.00042 0.00354 0.00016 0.00365 0.11258 D32 0.07071 -0.00009 0.00072 0.00397 0.00471 0.07542 D33 -3.00065 -0.00004 -0.00112 0.00647 0.00541 -2.99524 D34 3.09246 0.00019 -0.00302 0.00471 0.00162 3.09407 D35 0.02109 0.00023 -0.00486 0.00721 0.00232 0.02341 D36 -1.95309 -0.00088 0.03070 -0.09480 -0.06408 -2.01717 D37 1.31084 -0.00118 0.03468 -0.09586 -0.06121 1.24963 D38 -0.18859 0.00019 -0.00113 -0.00574 -0.00686 -0.19545 D39 3.10185 0.00006 0.00000 -0.00369 -0.00370 3.09815 D40 2.89186 0.00014 0.00047 -0.00801 -0.00755 2.88431 D41 -0.10089 0.00002 0.00160 -0.00596 -0.00439 -0.10528 D42 2.93943 -0.00017 -0.00223 0.01267 0.01043 2.94986 D43 -0.13632 -0.00013 -0.00393 0.01504 0.01114 -0.12518 D44 -0.58011 0.00013 -0.00129 0.00250 0.00121 -0.57890 D45 1.49850 0.00021 -0.00037 0.00089 0.00049 1.49899 D46 -2.71223 -0.00013 0.00236 -0.00238 -0.00002 -2.71225 D47 2.40160 0.00030 -0.00238 0.00000 -0.00242 2.39917 D48 -1.80298 0.00037 -0.00146 -0.00161 -0.00315 -1.80612 D49 0.26948 0.00004 0.00127 -0.00488 -0.00365 0.26582 D50 1.00121 0.00008 0.00353 -0.00762 -0.00405 0.99716 D51 -1.17917 -0.00012 0.00673 -0.01381 -0.00704 -1.18621 D52 3.01187 0.00031 0.00108 -0.00702 -0.00590 3.00597 D53 -1.12137 -0.00002 0.00510 -0.01111 -0.00596 -1.12732 D54 2.98143 -0.00022 0.00831 -0.01729 -0.00894 2.97249 D55 0.88929 0.00021 0.00265 -0.01051 -0.00780 0.88149 D56 2.92799 0.00011 0.00072 -0.00209 -0.00139 2.92660 D57 0.74761 -0.00009 0.00392 -0.00827 -0.00438 0.74323 D58 -1.34454 0.00034 -0.00173 -0.00149 -0.00324 -1.34777 D59 -1.78642 -0.00003 0.00069 0.00617 0.00691 -1.77951 D60 0.34101 -0.00001 -0.00364 0.01366 0.01001 0.35102 D61 2.38662 -0.00004 -0.00338 0.01255 0.00919 2.39581 D62 0.26473 0.00012 -0.00129 0.00970 0.00850 0.27324 D63 2.39217 0.00014 -0.00562 0.01720 0.01160 2.40377 D64 -1.84541 0.00011 -0.00536 0.01609 0.01079 -1.83462 D65 2.55031 0.00026 -0.00010 0.00524 0.00524 2.55554 D66 -1.60544 0.00028 -0.00442 0.01273 0.00833 -1.59711 D67 0.44016 0.00025 -0.00417 0.01162 0.00752 0.44768 D68 1.79932 0.00022 -0.00508 0.01291 0.00784 1.80715 D69 -2.33707 0.00008 -0.00428 0.01501 0.01074 -2.32634 D70 -0.34215 -0.00007 -0.00366 0.01377 0.01009 -0.33206 D71 -0.19004 0.00008 -0.00132 0.00641 0.00511 -0.18493 D72 1.95676 -0.00007 -0.00052 0.00852 0.00801 1.96476 D73 -2.33150 -0.00022 0.00010 0.00727 0.00736 -2.32415 D74 -2.39906 0.00010 -0.00557 0.01557 0.01001 -2.38905 D75 -0.25226 -0.00005 -0.00477 0.01767 0.01291 -0.23936 D76 1.74266 -0.00020 -0.00415 0.01643 0.01226 1.75492 D77 -1.15639 -0.00008 -0.00346 0.00386 0.00042 -1.15597 D78 3.04976 -0.00010 0.00006 -0.00101 -0.00094 3.04883 D79 0.96615 -0.00008 -0.00255 0.00175 -0.00076 0.96538 D80 0.98279 0.00003 -0.00515 0.00772 0.00258 0.98537 D81 -1.09424 0.00001 -0.00163 0.00285 0.00122 -1.09302 D82 3.10534 0.00004 -0.00425 0.00562 0.00139 3.10673 D83 3.08265 -0.00018 -0.00306 0.00557 0.00252 3.08518 D84 1.00562 -0.00020 0.00046 0.00070 0.00116 1.00679 D85 -1.07799 -0.00018 -0.00216 0.00347 0.00133 -1.07665 D86 -0.63909 0.00021 -0.00465 0.00550 0.00090 -0.63819 D87 2.52003 0.00008 0.00274 -0.00298 -0.00024 2.51980 D88 -2.73344 0.00011 -0.00270 0.00159 -0.00103 -2.73447 D89 0.42568 -0.00002 0.00470 -0.00688 -0.00216 0.42352 D90 1.46570 0.00001 -0.00113 0.00030 -0.00076 1.46494 D91 -1.65837 -0.00012 0.00626 -0.00817 -0.00189 -1.66026 D92 2.25349 -0.00015 -0.00308 0.00679 0.00363 2.25712 D93 -1.69434 -0.00016 0.00015 0.00958 0.00974 -1.68460 D94 0.08107 -0.00003 -0.00305 0.00749 0.00440 0.08547 D95 2.41643 -0.00004 0.00018 0.01028 0.01051 2.42693 D96 -1.97878 0.00011 -0.00622 0.01156 0.00529 -1.97349 D97 0.35658 0.00009 -0.00299 0.01435 0.01140 0.36798 D98 -0.97457 -0.00010 0.00781 -0.00921 -0.00136 -0.97593 D99 -3.05443 -0.00005 0.00714 -0.00804 -0.00084 -3.05527 D100 1.19675 -0.00018 0.00823 -0.00895 -0.00068 1.19607 D101 2.97753 -0.00003 0.00378 -0.01070 -0.00697 2.97056 D102 0.89767 0.00002 0.00311 -0.00954 -0.00646 0.89122 D103 -1.13433 -0.00010 0.00420 -0.01045 -0.00630 -1.14063 D104 2.97350 0.00019 -0.00265 0.00033 -0.00232 2.97118 D105 -1.19838 0.00016 -0.00172 -0.00085 -0.00256 -1.20094 D106 0.90775 0.00026 -0.00298 0.00034 -0.00264 0.90511 D107 -0.95173 -0.00023 0.00306 0.00016 0.00322 -0.94851 D108 1.15958 -0.00026 0.00399 -0.00102 0.00297 1.16256 D109 -3.01748 -0.00016 0.00273 0.00017 0.00289 -3.01458 D110 0.76468 0.00017 -0.00532 -0.00131 -0.00658 0.75810 D111 -1.35650 0.00005 -0.00308 -0.00484 -0.00786 -1.36436 D112 2.88616 0.00024 -0.00127 -0.00846 -0.00968 2.87648 D113 2.82893 0.00019 -0.00706 0.00089 -0.00617 2.82276 D114 0.70776 0.00008 -0.00482 -0.00265 -0.00745 0.70030 D115 -1.33277 0.00026 -0.00300 -0.00626 -0.00927 -1.34204 D116 -1.42934 0.00003 -0.00636 -0.00087 -0.00722 -1.43656 D117 2.73267 -0.00009 -0.00412 -0.00441 -0.00850 2.72417 D118 0.69214 0.00010 -0.00231 -0.00802 -0.01032 0.68182 D119 -0.06691 0.00003 0.00125 0.00006 0.00133 -0.06558 D120 -3.10167 -0.00021 0.00853 -0.00938 -0.00082 -3.10249 D121 3.05682 0.00017 -0.00623 0.00871 0.00249 3.05930 D122 0.02206 -0.00007 0.00105 -0.00073 0.00034 0.02240 D123 0.67632 -0.00003 0.00167 -0.00251 -0.00094 0.67538 D124 -1.40949 0.00004 0.00241 -0.00865 -0.00633 -1.41582 D125 2.82222 0.00001 -0.00093 -0.00074 -0.00170 2.82052 D126 -2.56672 0.00013 -0.00518 0.00639 0.00121 -2.56551 D127 1.63065 0.00020 -0.00444 0.00025 -0.00419 1.62646 D128 -0.42083 0.00017 -0.00778 0.00816 0.00045 -0.42038 D129 -0.49795 0.00002 -0.00163 -0.00049 -0.00210 -0.50004 D130 -2.68048 0.00005 -0.00228 -0.00063 -0.00296 -2.68344 D131 1.59464 0.00005 -0.00221 -0.00023 -0.00255 1.59209 D132 1.59635 -0.00009 0.00037 0.00076 0.00117 1.59752 D133 -0.58619 -0.00007 -0.00027 0.00061 0.00031 -0.58588 D134 -2.59425 -0.00006 -0.00021 0.00102 0.00072 -2.59354 D135 -2.67887 -0.00016 -0.00022 0.00205 0.00190 -2.67697 D136 1.42178 -0.00013 -0.00086 0.00190 0.00103 1.42281 D137 -0.58628 -0.00013 -0.00080 0.00231 0.00144 -0.58484 D138 1.50142 0.00020 -0.01792 0.06352 0.04563 1.54705 D139 -2.56870 0.00037 -0.01908 0.06213 0.04306 -2.52564 D140 -0.55994 0.00026 -0.02197 0.07034 0.04833 -0.51161 D141 0.30788 0.00015 0.00455 -0.01779 -0.01322 0.29466 D142 -1.84702 0.00015 0.00526 -0.01882 -0.01355 -1.86057 D143 2.38885 0.00017 0.00518 -0.01981 -0.01467 2.37419 D144 0.01658 -0.00089 -0.01653 -0.01171 -0.02833 -0.01175 D145 3.11588 0.00125 0.01934 0.00066 0.02009 3.13597 D146 -0.96934 -0.00140 -0.01853 -0.00755 -0.02605 -0.99539 D147 1.08290 -0.00102 -0.02143 -0.00438 -0.02578 1.05712 D148 -3.08894 -0.00103 -0.01972 -0.00597 -0.02566 -3.11460 D149 2.12913 0.00080 0.01810 0.00524 0.02331 2.15243 D150 -2.10182 0.00119 0.01519 0.00841 0.02358 -2.07824 D151 0.00952 0.00117 0.01691 0.00682 0.02370 0.03323 D152 0.05541 -0.00139 -0.03341 0.00009 -0.03335 0.02206 D153 3.12349 0.00219 0.02807 0.01767 0.04577 -3.11393 D154 -3.09465 -0.00178 -0.03598 -0.00209 -0.03807 -3.13272 D155 -0.97896 -0.00220 -0.03563 -0.00271 -0.03835 -1.01731 D156 1.07559 -0.00179 -0.03863 0.00051 -0.03810 1.03749 D157 -0.02898 0.00195 0.02748 0.01617 0.04364 0.01466 D158 2.08671 0.00153 0.02783 0.01555 0.04336 2.13007 D159 -2.14192 0.00194 0.02483 0.01877 0.04360 -2.09832 Item Value Threshold Converged? Maximum Force 0.002201 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.257175 0.001800 NO RMS Displacement 0.034313 0.001200 NO Predicted change in Energy=-6.031098D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051026 0.008400 -0.071896 2 6 0 0.107847 -0.164384 1.431212 3 6 0 1.300207 -0.270787 2.170425 4 6 0 1.285847 -0.160949 3.563508 5 6 0 0.102860 0.127176 4.252539 6 6 0 -1.069366 0.243316 3.517593 7 6 0 -1.067903 -0.012331 2.152845 8 6 0 -2.475958 0.128309 1.620970 9 6 0 -2.358452 0.893879 0.280649 10 6 0 -1.397256 0.055107 -0.613497 11 1 0 -1.376028 0.532619 -1.607646 12 7 0 -1.887255 -1.336455 -0.742990 13 6 0 -3.176211 -1.625261 -0.136123 14 6 0 -3.166097 -1.253739 1.352308 15 1 0 -2.646773 -2.029103 1.925106 16 1 0 -4.202115 -1.222388 1.710199 17 1 0 -3.358667 -2.702335 -0.236198 18 1 0 -4.019745 -1.126360 -0.657062 19 6 0 -1.745058 -1.865328 -2.085585 20 1 0 -1.956997 -2.940648 -2.086127 21 1 0 -2.417453 -1.384277 -2.824700 22 1 0 -0.715252 -1.728494 -2.435516 23 6 0 -1.921011 2.315222 0.512735 24 6 0 -2.350947 2.993921 1.579676 25 6 0 -3.348379 2.390616 2.534933 26 6 0 -3.140989 0.882508 2.816541 27 1 0 -4.101060 0.443935 3.098353 28 8 0 -2.276708 0.671070 3.977289 29 1 0 -4.349611 2.510197 2.103161 30 8 0 -3.349389 3.084847 3.803505 31 6 0 -4.184033 4.149652 3.909933 32 8 0 -4.899884 4.543643 3.014881 33 6 0 -4.080868 4.763797 5.286079 34 1 0 -4.302622 4.011229 6.050156 35 1 0 -3.056462 5.109481 5.463688 36 1 0 -4.776430 5.599652 5.364435 37 1 0 -2.078219 4.032124 1.750597 38 1 0 -1.259706 2.784677 -0.213958 39 1 0 -3.335062 0.907066 -0.225417 40 8 0 0.146209 0.431467 5.615044 41 6 0 -0.476546 -0.438546 6.479422 42 8 0 -1.031874 -1.448557 6.130865 43 6 0 -0.355533 0.077151 7.893099 44 1 0 -0.841827 -0.618157 8.577946 45 1 0 0.700340 0.193456 8.160376 46 1 0 -0.819389 1.066490 7.967685 47 1 0 2.204847 -0.244319 4.136627 48 1 0 2.247598 -0.417043 1.656920 49 1 0 0.566029 0.948415 -0.320885 50 1 0 0.592248 -0.786413 -0.600984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514072 0.000000 3 C 2.581938 1.406940 0.000000 4 C 3.843127 2.436059 1.397480 0.000000 5 C 4.326376 2.836356 2.434587 1.399013 0.000000 6 C 3.767611 2.430028 2.773813 2.390098 1.388434 7 C 2.490362 1.387899 2.382237 2.748126 2.408083 8 C 3.043981 2.607246 3.836744 4.243619 3.684489 9 C 2.591128 2.919991 4.279426 5.017045 4.735166 10 C 1.546943 2.548401 3.890082 4.969214 5.092528 11 H 2.160976 3.452877 4.699098 5.857256 6.057496 12 N 2.452740 3.175112 4.447870 5.476889 5.572977 13 C 3.617738 3.921191 5.214698 5.978414 5.751843 14 C 3.737811 3.451323 4.645792 5.089538 4.583050 15 H 3.926519 3.362891 4.327875 4.651866 4.198448 16 H 4.772830 4.446682 5.602937 5.888900 5.178574 17 H 4.359023 4.608489 5.780083 6.516741 6.335381 18 H 4.266296 4.724755 6.085112 6.847959 6.532336 19 C 3.285075 4.323694 5.470815 6.633517 6.896135 20 H 4.097093 4.933852 5.987969 7.082453 7.337114 21 H 3.951059 5.096868 6.325514 7.484662 7.663144 22 H 3.031614 4.251531 5.234661 6.515357 6.988769 23 C 3.090655 3.332913 4.451025 5.071743 4.782231 24 C 4.172588 4.005322 4.933379 5.207213 4.624240 25 C 4.901679 4.437536 5.368918 5.389295 4.470389 26 C 4.392732 3.683757 4.633766 4.609083 3.627006 27 H 5.242135 4.567747 5.526804 5.440682 4.370976 28 O 4.717348 3.587004 4.116573 3.681748 2.456405 29 H 5.509579 5.241549 6.297527 6.405156 5.488453 30 O 6.003839 5.304504 5.962045 5.663763 4.568093 31 C 7.137271 6.570784 7.255553 6.972867 5.888560 32 O 7.389731 7.053432 7.895123 7.790856 6.787078 33 C 8.270081 7.529429 8.000644 7.484785 6.330090 34 H 8.512133 7.630376 8.048582 7.404153 6.142115 35 H 8.143721 7.354412 7.666383 7.088284 6.022588 36 H 9.171702 8.517660 9.032678 8.554476 7.415644 37 H 4.903623 4.742528 5.486808 5.673222 5.124982 38 H 3.073420 3.643316 4.644814 5.424555 5.372941 39 H 3.506674 3.968129 5.349123 6.070371 5.699090 40 O 5.703449 4.226223 3.700037 2.420440 1.396744 41 C 6.587705 5.089313 4.663952 3.418427 2.369549 42 O 6.462943 5.003479 4.744557 3.690675 2.701604 43 C 7.975660 6.482981 5.967540 4.636397 3.669647 44 H 8.718344 7.223822 6.765006 5.466318 4.489666 45 H 8.259912 6.764669 6.037787 4.647539 3.953804 46 H 8.155491 6.715675 6.315791 5.033428 3.941467 47 H 4.734393 3.423897 2.164492 1.086268 2.137708 48 H 2.827497 2.166406 1.087487 2.150727 3.410764 49 H 1.100387 2.125582 2.869164 4.103332 4.669600 50 H 1.097535 2.179767 2.906507 4.267936 4.962945 6 7 8 9 10 6 C 0.000000 7 C 1.388486 0.000000 8 C 2.364087 1.511718 0.000000 9 C 3.544401 2.447826 1.548019 0.000000 10 C 4.148354 2.786695 2.482297 1.557862 0.000000 11 H 5.142549 3.812244 3.434716 2.159010 1.103087 12 N 4.617053 3.287932 2.842607 2.498850 1.480983 13 C 4.613026 3.505122 2.579290 2.681136 2.493231 14 C 3.365399 2.566003 1.567969 2.532391 2.950638 15 H 3.191883 2.571394 2.185430 3.366183 3.514218 16 H 3.902446 3.388726 2.193619 3.149808 3.859895 17 H 5.292325 4.265119 3.498684 3.768330 3.404845 18 H 5.292305 4.224928 3.024385 2.778590 2.876667 19 C 6.024827 4.675085 4.271692 3.686263 2.444602 20 H 6.505935 5.228232 4.840495 4.523980 3.384745 21 H 6.685138 5.336616 4.696309 3.851839 2.828789 22 H 6.281157 4.911480 4.796132 4.117584 2.639339 23 C 3.747968 2.972416 2.513710 1.505137 2.578922 24 C 3.600528 3.318475 2.868634 2.469353 3.788953 25 C 3.281832 3.334774 2.591231 2.881315 4.378824 26 C 2.278522 2.353491 1.562202 2.653911 3.935780 27 H 3.067113 3.209705 2.218837 3.343439 4.608641 28 O 1.360871 2.292781 2.426218 3.704251 4.714676 29 H 4.230766 4.139472 3.068627 3.146228 4.703626 30 O 3.654388 4.185973 3.777229 4.265304 5.700883 31 C 5.011441 5.488144 4.932349 5.206199 6.707671 32 O 5.780865 6.015321 5.226239 5.220697 6.751332 33 C 5.712393 6.458058 6.123439 6.557234 8.011151 34 H 5.573598 6.468499 6.166965 6.839947 8.276251 35 H 5.604944 6.414749 6.317875 6.717322 8.076624 36 H 6.770782 7.453982 7.017214 7.337288 8.825898 37 H 4.300596 4.188097 3.926165 3.476760 4.676465 38 H 4.518762 3.669032 3.450002 2.242097 2.762084 39 H 4.425389 3.411954 2.180290 1.100019 2.152100 40 O 2.431528 3.695653 4.787515 5.911254 6.427959 41 C 3.096579 4.387554 5.284272 6.613752 7.169442 42 O 3.113363 4.229502 4.991096 6.439863 6.919604 43 C 4.436465 5.784980 6.621059 7.913793 8.570172 44 H 5.138199 6.457559 7.185201 8.569221 9.232790 45 H 4.968881 6.265737 7.270278 8.481562 9.022189 46 H 4.532485 5.919289 6.626099 7.841494 8.659879 47 H 3.367709 3.834072 5.327037 6.081757 5.968960 48 H 3.860107 3.376727 4.755070 4.982805 4.320032 49 H 4.231500 3.116425 3.700954 2.986203 2.176720 50 H 4.558945 3.307397 3.897138 3.508175 2.160194 11 12 13 14 15 11 H 0.000000 12 N 2.121891 0.000000 13 C 3.172142 1.453652 0.000000 14 C 3.893167 2.456126 1.534131 0.000000 15 H 4.545057 2.859259 2.166116 1.094982 0.000000 16 H 4.698395 3.374866 2.150277 1.096541 1.765238 17 H 4.034433 2.070633 1.096993 2.158440 2.373029 18 H 3.262677 2.144537 1.109878 2.186895 3.060652 19 C 2.472803 1.449996 2.430274 3.769948 4.114068 20 H 3.553878 2.093399 2.649385 4.016270 4.170935 21 H 2.498054 2.148701 2.803967 4.245575 4.798859 22 H 2.496923 2.095693 3.369597 4.536480 4.778720 23 C 2.823242 3.861700 4.186162 3.872029 4.625439 24 C 4.143367 4.935781 4.996185 4.331140 5.043570 25 C 4.950079 5.174043 4.826121 3.835772 4.516421 26 C 4.776081 4.377889 3.874064 2.590012 3.084865 27 H 5.438758 4.777723 3.949525 2.608625 3.099577 28 O 5.658789 5.144207 4.796082 3.374378 3.411648 29 H 5.150058 5.381496 4.846986 4.016428 4.851454 30 O 6.299887 6.508177 6.142945 4.986511 5.493136 31 C 7.170181 7.551307 7.122913 6.064179 6.669312 32 O 7.062126 7.600860 7.138294 6.275332 7.033144 33 C 8.528920 8.852948 8.428448 7.247212 7.713382 34 H 8.905482 8.976556 8.444458 7.147121 7.499566 35 H 8.589255 9.024411 8.759508 7.576677 7.978019 36 H 9.265391 9.682848 9.220423 8.103042 8.634948 37 H 4.900756 5.922507 6.063935 5.411327 6.090335 38 H 2.650974 4.202073 4.809012 4.732475 5.447203 39 H 2.426640 2.719819 2.538875 2.680829 3.703996 40 O 7.382052 6.905441 6.953023 5.655281 5.241259 41 C 8.194687 7.413472 7.243060 5.846838 5.289759 42 O 7.995502 6.927779 6.626050 5.237124 4.542394 43 C 9.566244 8.884058 8.678873 7.242408 6.730753 44 H 10.264304 9.406844 9.077368 7.616826 7.036255 45 H 9.992026 9.397138 9.336341 7.962003 7.417649 46 H 9.606343 9.098919 8.858433 7.392814 7.030988 47 H 6.813441 6.461325 7.008508 6.133384 5.622677 48 H 4.968895 4.868459 5.838878 5.486433 5.159993 49 H 2.366480 3.378965 4.545581 4.645194 4.922620 50 H 2.574359 2.543746 3.888578 4.261326 4.291464 16 17 18 19 20 16 H 0.000000 17 H 2.586524 0.000000 18 H 2.376216 1.760070 0.000000 19 C 4.567108 2.593174 2.785849 0.000000 20 H 4.733399 2.333176 3.096578 1.096008 0.000000 21 H 4.876119 3.053441 2.707862 1.108971 1.783199 22 H 5.440709 3.573935 3.800676 1.096210 1.770119 23 C 4.376305 5.272915 4.197333 4.925365 5.863408 24 C 4.606639 6.063021 4.976404 6.116660 6.986588 25 C 3.803006 5.798053 4.796737 6.483277 7.191142 26 C 2.603953 4.713566 4.107760 5.790516 6.328864 27 H 2.171133 4.644285 4.071312 6.144644 6.552194 28 O 3.525915 5.504904 5.267462 6.593513 7.064825 29 H 3.756111 5.798712 4.577357 6.593520 7.279179 30 O 4.864294 7.057674 6.170924 7.858721 8.540089 31 C 5.804996 8.051170 6.980024 8.835995 9.549072 32 O 5.952831 8.090059 6.812250 8.777391 9.523418 33 C 6.973954 9.314517 8.367713 10.185418 10.872843 34 H 6.799712 9.245606 8.453497 10.356898 10.955805 35 H 7.449414 9.674941 8.790746 10.361432 11.091128 36 H 7.760381 10.114352 9.059263 10.973511 11.678904 37 H 5.667669 7.137215 6.014675 7.043240 7.959567 38 H 5.330734 5.874813 4.807325 5.035980 6.063875 39 H 3.005490 3.609495 2.188592 3.697906 4.490681 40 O 6.073795 7.506124 7.689039 8.255413 8.666180 41 C 6.102439 7.650549 7.997297 8.775202 9.045490 42 O 5.444619 6.893868 7.423418 8.257868 8.402449 43 C 7.396841 9.101089 9.379773 10.260514 10.547832 44 H 7.669588 9.400394 9.779714 10.774143 10.970872 45 H 8.224565 9.765428 10.088029 10.733046 11.039695 46 H 7.472478 9.378468 9.457121 10.512880 10.882575 47 H 6.920502 7.491070 7.905884 7.546214 7.956998 48 H 6.500017 6.343238 6.718426 5.660846 6.169085 49 H 5.618976 5.360820 5.044505 4.046287 4.960499 50 H 5.340183 4.406081 4.624845 2.971716 3.653085 21 22 23 24 25 21 H 0.000000 22 H 1.779730 0.000000 23 C 5.007117 5.147589 0.000000 24 C 6.210601 6.410808 1.335604 0.000000 25 C 6.621337 6.971785 2.476358 1.507104 0.000000 26 C 6.122534 6.347097 2.974650 2.571394 1.548129 27 H 6.423352 6.841553 3.865197 3.445534 2.161837 28 O 7.107132 7.022829 3.851349 3.339116 2.487108 29 H 6.571451 7.195461 2.909565 2.121953 1.096902 30 O 8.048272 8.308569 3.669026 2.439379 1.446110 31 C 8.893843 9.319322 4.475193 3.182140 2.383936 32 O 8.683513 9.303638 4.483333 3.310367 2.696858 33 C 10.312638 10.634860 5.783192 4.456738 3.706391 34 H 10.555966 10.854505 6.261912 4.982885 3.986698 35 H 10.548678 10.706848 5.797333 4.478716 4.006875 36 H 11.018256 11.447014 6.517660 5.195884 4.510357 37 H 7.098297 7.250237 2.122444 1.086950 2.218792 38 H 5.053368 5.059690 1.088942 2.109908 3.474800 39 H 3.584485 4.323670 2.127748 2.929471 3.133788 40 O 9.005475 8.379681 5.818547 5.393159 5.053464 41 C 9.551346 9.010941 6.728378 6.269188 5.640086 42 O 9.062345 8.576800 6.820555 6.495297 5.747710 43 C 11.011744 10.491427 7.869527 7.235229 6.558901 44 H 11.536458 11.070014 8.649681 8.018749 7.200939 45 H 11.527435 10.861432 8.358216 7.775511 7.270849 46 H 11.181933 10.772621 7.638663 6.845971 6.137091 47 H 8.433578 7.343216 6.058593 6.146500 6.351899 48 H 6.540884 5.219810 5.113877 5.726016 6.322090 49 H 4.540012 3.644062 2.957778 4.037942 5.055515 50 H 3.789546 2.441839 4.144512 5.263896 5.954497 26 27 28 29 30 26 C 0.000000 27 H 1.092474 0.000000 28 O 1.462540 2.037739 0.000000 29 H 2.149197 2.306864 3.345396 0.000000 30 O 2.422359 2.834902 2.647105 2.054711 0.000000 31 C 3.599676 3.794454 3.967739 2.445333 1.357116 32 O 4.066565 4.177642 4.775364 2.295416 2.270252 33 C 4.695358 4.842289 4.660293 3.909207 2.356259 34 H 4.646993 4.634583 4.422417 4.223041 2.610417 35 H 4.988169 5.334165 4.745196 4.440907 2.634607 36 H 5.605165 5.672096 5.697693 4.512518 3.285908 37 H 3.490816 4.333986 4.036613 2.756771 2.593769 38 H 4.042449 4.952148 4.802934 3.871936 4.538379 39 H 3.048242 3.442193 4.340340 3.003600 4.579863 40 O 4.340591 4.936921 2.934311 6.071808 4.747769 41 C 4.718170 5.034630 3.276049 6.545791 5.275230 42 O 4.568038 4.711429 3.268075 6.549925 5.598146 43 C 5.846264 6.095334 4.401956 7.442832 5.893572 44 H 6.382157 6.463481 4.988690 8.000874 6.541819 45 H 6.617187 6.981422 5.156466 8.219437 6.613832 46 H 5.653137 5.904857 4.266543 6.995670 5.273999 47 H 5.620528 6.427766 4.576862 7.394814 6.484124 48 H 5.663076 6.566923 5.199755 7.231254 6.942430 49 H 4.856931 5.807530 5.160657 5.699007 6.074985 50 H 5.329338 6.101310 5.596048 6.527021 7.065599 31 32 33 34 35 31 C 0.000000 32 O 1.211936 0.000000 33 C 1.510495 2.424375 0.000000 34 H 2.147971 3.138961 1.095146 0.000000 35 H 2.146356 3.116895 1.095651 1.761538 0.000000 36 H 2.137525 2.578914 1.090230 1.793821 1.791203 37 H 3.018443 3.133985 4.128630 4.840931 3.988070 38 H 5.236536 5.173998 6.490476 7.071272 6.392864 39 H 5.323179 5.115945 6.768101 7.067872 7.078406 40 O 5.956786 7.009558 6.061805 5.726790 5.671316 41 C 6.434228 7.509405 6.440463 5.884184 6.202280 42 O 6.797689 7.783143 6.971611 6.365028 6.895791 43 C 6.863547 8.024817 6.529879 5.869661 6.206560 44 H 7.462753 8.605794 7.091770 6.308569 6.885422 45 H 7.587809 8.761435 7.211764 6.637624 6.749295 46 H 6.106723 7.298719 5.612337 4.947860 5.255499 47 H 7.757329 8.640607 8.118662 8.007399 7.622705 48 H 8.203453 8.805622 8.947703 9.045193 8.553772 49 H 7.121153 7.343650 8.221243 8.583400 7.993635 50 H 8.217418 8.464484 9.343466 9.550643 9.211672 36 37 38 39 40 36 H 0.000000 37 H 4.774653 0.000000 38 H 7.170069 2.466893 0.000000 39 H 7.439378 3.905160 2.798688 0.000000 40 O 7.141801 5.731210 6.441387 6.815896 0.000000 41 C 7.496134 6.701793 7.470196 7.411926 1.375462 42 O 8.017878 7.093620 7.630789 7.159326 2.277814 43 C 7.512422 7.505983 8.594917 8.687730 2.359411 44 H 8.029253 8.352633 9.436709 9.275868 3.294953 45 H 8.187750 7.971263 8.982520 9.333554 2.615803 46 H 6.556268 7.002272 8.371697 8.572103 2.621174 47 H 9.186824 6.505825 6.332893 7.144488 2.623050 48 H 9.964099 6.206171 5.104154 6.038423 4.560981 49 H 9.082882 4.559863 2.591641 3.902478 5.973169 50 H 10.256254 5.989961 4.041313 4.293330 6.349896 41 42 43 44 45 41 C 0.000000 42 O 1.204161 0.000000 43 C 1.509659 2.427075 0.000000 44 H 2.137638 2.591117 1.090391 0.000000 45 H 2.147113 3.132999 1.095368 1.792027 0.000000 46 H 2.144201 3.121621 1.095224 1.791915 1.763206 47 H 3.565990 3.987924 4.557408 5.398824 4.318072 48 H 5.538768 5.642264 6.775725 7.581926 6.712798 49 H 7.018176 7.065681 8.311313 9.144693 8.515856 50 H 7.169064 6.956579 8.590313 9.291805 8.816646 46 47 48 49 50 46 H 0.000000 47 H 5.053833 0.000000 48 H 7.171683 2.486083 0.000000 49 H 8.404387 4.896709 2.933235 0.000000 50 H 8.879642 5.033816 2.823960 1.757490 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.857882 -0.800421 1.505714 2 6 0 1.554921 -1.455554 1.098883 3 6 0 0.996063 -2.573135 1.745543 4 6 0 -0.323315 -2.956662 1.490397 5 6 0 -1.143154 -2.202711 0.643839 6 6 0 -0.590810 -1.093620 0.017276 7 6 0 0.759923 -0.807421 0.163915 8 6 0 1.101826 0.408197 -0.667149 9 6 0 2.030631 1.284276 0.208162 10 6 0 3.243576 0.383265 0.587477 11 1 0 3.964329 1.017522 1.130648 12 7 0 3.885634 -0.165709 -0.628952 13 6 0 3.364170 0.304966 -1.901605 14 6 0 1.854823 0.046332 -1.994017 15 1 0 1.672362 -1.006816 -2.231865 16 1 0 1.449559 0.642469 -2.820324 17 1 0 3.873388 -0.252031 -2.697749 18 1 0 3.588901 1.375305 -2.090549 19 6 0 5.333830 -0.162174 -0.556818 20 1 0 5.749417 -0.731515 -1.396086 21 1 0 5.776095 0.854493 -0.581427 22 1 0 5.664409 -0.645490 0.369896 23 6 0 1.279519 1.853915 1.381524 24 6 0 0.005724 2.234770 1.254113 25 6 0 -0.690846 2.185201 -0.081438 26 6 0 -0.334569 0.953734 -0.949341 27 1 0 -0.478197 1.213334 -2.000759 28 8 0 -1.257970 -0.154222 -0.706879 29 1 0 -0.406510 3.080466 -0.647872 30 8 0 -2.128296 2.221143 0.072442 31 6 0 -2.702541 3.450270 0.107866 32 8 0 -2.085640 4.490617 0.031048 33 6 0 -4.199949 3.327340 0.263596 34 1 0 -4.613225 2.722507 -0.550484 35 1 0 -4.435638 2.809463 1.199921 36 1 0 -4.648520 4.321012 0.262739 37 1 0 -0.547145 2.681785 2.076291 38 1 0 1.799093 1.963969 2.332169 39 1 0 2.426892 2.117448 -0.390875 40 8 0 -2.508393 -2.486029 0.561703 41 6 0 -2.991925 -2.933102 -0.645864 42 8 0 -2.305559 -3.112457 -1.618867 43 6 0 -4.483325 -3.145716 -0.547925 44 1 0 -4.863591 -3.508675 -1.503231 45 1 0 -4.707686 -3.866507 0.245772 46 1 0 -4.974997 -2.204651 -0.279275 47 1 0 -0.756599 -3.820057 1.987178 48 1 0 1.583916 -3.133824 2.468512 49 1 0 2.743634 -0.440515 2.539284 50 1 0 3.692805 -1.512653 1.520281 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2321979 0.1782619 0.1202250 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2646.5230697367 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 3.20D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.003803 -0.001346 -0.008932 Ang= -1.12 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) = -1244.93216029 A.U. after 13 cycles NFock= 13 Conv=0.28D-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 0.000225829 0.000197828 -0.001013603 2 6 0.000039629 -0.000059820 0.001443150 3 6 -0.000578883 -0.000356626 -0.000292312 4 6 -0.000629102 -0.000179073 0.000245577 5 6 0.000564900 0.002023866 0.000919631 6 6 0.000669083 -0.001963821 -0.002287522 7 6 0.002051032 0.001039747 0.001862422 8 6 -0.002050935 -0.000503767 -0.001341120 9 6 -0.000032714 -0.002253386 -0.000431531 10 6 -0.000970271 -0.000793453 -0.000393812 11 1 -0.000358471 0.000213053 0.000321130 12 7 0.001354164 -0.000765415 0.000358894 13 6 -0.000077902 -0.000255324 -0.000279211 14 6 0.000958259 0.001499008 0.000789566 15 1 -0.000365194 0.000129536 -0.000166999 16 1 -0.000222285 -0.000490010 0.000018492 17 1 -0.000144794 0.000364872 0.000001973 18 1 0.000015580 0.000149755 0.000343709 19 6 -0.000029470 -0.000029196 -0.000710170 20 1 0.000125808 0.000120502 -0.000037114 21 1 -0.000026361 -0.000042957 0.000091994 22 1 -0.000201127 -0.000159401 0.000097505 23 6 0.000417431 0.001903240 -0.000359373 24 6 0.000040683 0.000502027 -0.000600400 25 6 0.000200183 0.000234268 0.002268202 26 6 0.000855632 -0.000159691 0.001819855 27 1 0.000284196 0.000441733 0.000121818 28 8 -0.002542536 -0.000259114 -0.000839011 29 1 -0.000103662 -0.000324325 -0.000454069 30 8 -0.000470420 -0.000728450 -0.001848882 31 6 -0.000181444 0.000945559 -0.000432158 32 8 0.000162638 -0.000422059 0.000788041 33 6 0.000703073 -0.000912565 0.000063597 34 1 -0.000301299 0.000376346 -0.000127420 35 1 -0.000428373 0.000213762 -0.000154235 36 1 0.000017477 0.000025752 0.000194394 37 1 0.000600705 -0.000395295 -0.000313247 38 1 -0.000154202 0.000246349 0.000431835 39 1 0.000025584 0.000872652 0.000156341 40 8 0.001314489 -0.002482935 0.000042299 41 6 -0.000955622 0.001958826 -0.000543755 42 8 0.000113172 -0.000626170 0.000254238 43 6 0.000722995 0.000325097 -0.000696943 44 1 0.000067477 0.000088967 -0.000067524 45 1 -0.000299934 -0.000214799 0.000240364 46 1 -0.000197801 -0.000388384 0.000084675 47 1 -0.000084128 0.000303732 -0.000296891 48 1 -0.000238118 0.000371183 0.000070778 49 1 0.000329376 -0.000025133 -0.000142917 50 1 -0.000214349 0.000243507 0.000799740 ------------------------------------------------------------------- Cartesian Forces: Max 0.002542536 RMS 0.000803080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001592290 RMS 0.000356230 Search for a local minimum. Step number 6 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -4.63D-04 DEPred=-6.03D-04 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 7.1352D-01 5.8615D-01 Trust test= 7.68D-01 RLast= 1.95D-01 DXMaxT set to 5.86D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00282 0.00509 0.00569 0.00580 0.00675 Eigenvalues --- 0.00780 0.00953 0.00957 0.01262 0.01276 Eigenvalues --- 0.01345 0.01575 0.01778 0.01791 0.01884 Eigenvalues --- 0.01964 0.02167 0.02185 0.02323 0.02400 Eigenvalues --- 0.02747 0.02792 0.02819 0.02827 0.02866 Eigenvalues --- 0.03021 0.03599 0.03683 0.03900 0.04078 Eigenvalues --- 0.04239 0.04511 0.04681 0.04713 0.04818 Eigenvalues --- 0.05011 0.05340 0.05553 0.05714 0.05781 Eigenvalues --- 0.06215 0.06535 0.06986 0.07091 0.07140 Eigenvalues --- 0.07308 0.07365 0.07418 0.07442 0.07536 Eigenvalues --- 0.08001 0.08279 0.08419 0.09154 0.09314 Eigenvalues --- 0.09332 0.09598 0.10173 0.11179 0.12815 Eigenvalues --- 0.14684 0.15627 0.15891 0.15972 0.15981 Eigenvalues --- 0.15993 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16014 0.16146 0.16706 Eigenvalues --- 0.16857 0.16963 0.18912 0.19613 0.20871 Eigenvalues --- 0.21900 0.22481 0.23954 0.24108 0.24482 Eigenvalues --- 0.24652 0.24961 0.24989 0.25002 0.25011 Eigenvalues --- 0.25221 0.25325 0.25686 0.26862 0.26956 Eigenvalues --- 0.27095 0.28238 0.29070 0.29782 0.30461 Eigenvalues --- 0.30856 0.30873 0.31162 0.31634 0.31788 Eigenvalues --- 0.31837 0.31920 0.31973 0.31989 0.32022 Eigenvalues --- 0.32039 0.32055 0.32072 0.32076 0.32107 Eigenvalues --- 0.32131 0.32163 0.32183 0.32190 0.32201 Eigenvalues --- 0.32221 0.32956 0.33261 0.33303 0.33355 Eigenvalues --- 0.33991 0.34615 0.36205 0.37571 0.38433 Eigenvalues --- 0.42651 0.45845 0.48385 0.50203 0.51824 Eigenvalues --- 0.52097 0.52243 0.53834 0.55162 0.55515 Eigenvalues --- 0.56205 0.58742 0.99653 1.00023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.67506157D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15975 -0.02204 -0.40220 0.26450 Iteration 1 RMS(Cart)= 0.03195851 RMS(Int)= 0.00082998 Iteration 2 RMS(Cart)= 0.00141099 RMS(Int)= 0.00002609 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00002607 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86118 0.00055 0.00049 0.00111 0.00157 2.86275 R2 2.92330 0.00041 0.00125 -0.00128 -0.00006 2.92324 R3 2.07943 0.00017 0.00067 0.00033 0.00101 2.08044 R4 2.07404 -0.00067 -0.00028 -0.00106 -0.00135 2.07270 R5 2.65873 -0.00109 -0.00097 -0.00133 -0.00231 2.65642 R6 2.62275 -0.00085 -0.00076 -0.00040 -0.00113 2.62162 R7 2.64085 -0.00043 -0.00070 -0.00045 -0.00118 2.63967 R8 2.05505 -0.00029 0.00020 -0.00058 -0.00038 2.05468 R9 2.64375 -0.00077 -0.00073 -0.00094 -0.00169 2.64206 R10 2.05275 -0.00025 0.00029 -0.00053 -0.00024 2.05251 R11 2.62376 0.00082 -0.00014 0.00136 0.00123 2.62499 R12 2.63946 -0.00094 -0.00051 -0.00092 -0.00143 2.63804 R13 2.62386 -0.00155 -0.00103 -0.00106 -0.00209 2.62177 R14 2.57167 0.00147 0.00008 -0.00020 -0.00016 2.57151 R15 2.85673 0.00121 0.00066 0.00145 0.00215 2.85888 R16 2.92533 0.00030 0.00005 0.00020 0.00028 2.92561 R17 2.96303 -0.00108 -0.00252 -0.00018 -0.00266 2.96037 R18 2.95213 0.00014 -0.00041 0.00077 0.00040 2.95254 R19 2.94393 0.00003 0.00032 0.00055 0.00088 2.94482 R20 2.84430 0.00159 0.00097 0.00257 0.00354 2.84784 R21 2.07874 -0.00009 0.00069 -0.00073 -0.00004 2.07870 R22 2.08453 -0.00020 0.00035 -0.00004 0.00032 2.08485 R23 2.79865 0.00000 -0.00136 0.00014 -0.00125 2.79740 R24 2.74700 0.00034 -0.00019 -0.00067 -0.00090 2.74611 R25 2.74010 0.00055 0.00006 0.00004 0.00010 2.74020 R26 2.89909 0.00011 0.00018 0.00022 0.00042 2.89951 R27 2.07302 -0.00034 0.00012 -0.00053 -0.00041 2.07260 R28 2.09737 -0.00010 0.00044 -0.00040 0.00005 2.09741 R29 2.06922 -0.00035 0.00015 -0.00075 -0.00059 2.06862 R30 2.07216 0.00020 0.00063 0.00011 0.00074 2.07290 R31 2.07115 -0.00014 0.00020 -0.00021 -0.00001 2.07114 R32 2.09565 -0.00006 0.00017 0.00005 0.00022 2.09587 R33 2.07154 -0.00024 0.00025 -0.00049 -0.00024 2.07129 R34 2.52393 -0.00046 -0.00002 -0.00022 -0.00024 2.52369 R35 2.05780 -0.00027 0.00005 -0.00038 -0.00033 2.05747 R36 2.84801 0.00109 0.00096 0.00136 0.00232 2.85033 R37 2.05404 -0.00028 0.00007 -0.00017 -0.00009 2.05394 R38 2.92554 0.00011 -0.00029 -0.00152 -0.00181 2.92373 R39 2.07284 0.00024 0.00053 -0.00013 0.00041 2.07325 R40 2.73275 -0.00157 -0.00058 -0.00041 -0.00099 2.73176 R41 2.06448 -0.00040 0.00026 -0.00083 -0.00056 2.06391 R42 2.76380 -0.00143 -0.00054 -0.00062 -0.00115 2.76265 R43 2.56458 0.00022 0.00017 0.00028 0.00045 2.56503 R44 2.29023 -0.00082 -0.00013 -0.00046 -0.00059 2.28963 R45 2.85442 -0.00014 -0.00001 -0.00014 -0.00015 2.85427 R46 2.06953 -0.00029 0.00014 -0.00055 -0.00042 2.06911 R47 2.07048 -0.00036 0.00013 -0.00062 -0.00049 2.06999 R48 2.06024 0.00002 0.00034 -0.00001 0.00033 2.06057 R49 2.59925 -0.00091 -0.00044 -0.00043 -0.00087 2.59838 R50 2.27553 0.00040 0.00020 0.00010 0.00030 2.27583 R51 2.85284 -0.00045 -0.00027 -0.00073 -0.00101 2.85183 R52 2.06054 -0.00013 0.00021 -0.00019 0.00002 2.06056 R53 2.06995 -0.00026 0.00019 -0.00062 -0.00042 2.06952 R54 2.06967 -0.00026 0.00021 -0.00042 -0.00021 2.06947 A1 1.96726 0.00004 -0.00011 -0.00202 -0.00214 1.96512 A2 1.88027 0.00000 -0.00028 0.00186 0.00159 1.88187 A3 1.95781 -0.00038 -0.00158 -0.00243 -0.00400 1.95381 A4 1.91045 0.00025 0.00076 0.00215 0.00293 1.91338 A5 1.89100 0.00012 0.00173 0.00057 0.00230 1.89330 A6 1.85330 -0.00003 -0.00056 0.00012 -0.00045 1.85285 A7 2.16764 -0.00024 -0.00019 -0.00033 -0.00054 2.16710 A8 2.06222 0.00022 0.00028 0.00059 0.00089 2.06311 A9 2.04097 0.00003 0.00003 0.00018 0.00026 2.04123 A10 2.10493 0.00008 0.00001 -0.00010 -0.00009 2.10484 A11 2.09484 -0.00010 -0.00031 -0.00047 -0.00078 2.09406 A12 2.08315 0.00001 0.00027 0.00059 0.00086 2.08401 A13 2.11278 0.00009 0.00023 0.00044 0.00065 2.11344 A14 2.10740 -0.00020 -0.00040 -0.00038 -0.00078 2.10662 A15 2.06160 0.00010 0.00016 -0.00006 0.00012 2.06172 A16 2.06058 -0.00045 -0.00040 -0.00040 -0.00075 2.05983 A17 2.09331 -0.00047 -0.00002 -0.00466 -0.00466 2.08865 A18 2.12273 0.00096 0.00063 0.00560 0.00627 2.12900 A19 2.09901 -0.00004 0.00017 -0.00057 -0.00036 2.09865 A20 2.20995 0.00019 0.00010 0.00047 0.00051 2.21046 A21 1.97233 -0.00015 -0.00033 -0.00009 -0.00039 1.97194 A22 2.13190 0.00032 0.00011 0.00034 0.00046 2.13236 A23 2.23485 -0.00026 -0.00009 0.00000 -0.00006 2.23478 A24 1.90467 -0.00003 0.00014 0.00007 0.00024 1.90492 A25 1.85452 0.00007 0.00075 -0.00298 -0.00226 1.85226 A26 1.96953 0.00000 0.00032 0.00063 0.00096 1.97048 A27 1.74382 -0.00014 -0.00038 -0.00188 -0.00222 1.74160 A28 1.89754 0.00000 -0.00077 0.00217 0.00142 1.89896 A29 2.04450 0.00024 0.00146 0.00113 0.00258 2.04708 A30 1.94905 -0.00016 -0.00121 0.00042 -0.00080 1.94825 A31 1.85200 -0.00003 0.00006 -0.00016 -0.00012 1.85188 A32 1.93432 0.00009 -0.00018 -0.00167 -0.00183 1.93249 A33 1.91438 0.00001 0.00005 0.00233 0.00239 1.91677 A34 2.00162 0.00011 0.00093 -0.00063 0.00030 2.00192 A35 1.86521 0.00018 0.00154 0.00205 0.00361 1.86882 A36 1.89404 -0.00035 -0.00233 -0.00158 -0.00392 1.89012 A37 1.97464 -0.00024 0.00023 -0.00520 -0.00495 1.96968 A38 1.88661 0.00020 0.00143 0.00012 0.00153 1.88814 A39 1.88810 -0.00008 0.00000 -0.00066 -0.00066 1.88743 A40 1.87138 -0.00023 -0.00091 -0.00240 -0.00332 1.86806 A41 1.93045 0.00035 -0.00043 0.00517 0.00472 1.93517 A42 1.91167 0.00000 -0.00029 0.00312 0.00285 1.91452 A43 2.03035 -0.00061 -0.00269 0.00058 -0.00208 2.02828 A44 1.97277 0.00026 -0.00067 0.00104 0.00054 1.97330 A45 1.98345 0.00018 -0.00005 -0.00005 0.00006 1.98351 A46 1.92952 0.00019 0.00056 0.00043 0.00103 1.93056 A47 1.88017 -0.00008 0.00092 0.00117 0.00210 1.88227 A48 1.96997 0.00019 -0.00056 0.00083 0.00024 1.97021 A49 1.90432 0.00000 -0.00080 0.00135 0.00054 1.90486 A50 1.93001 -0.00037 -0.00046 -0.00275 -0.00322 1.92679 A51 1.84639 0.00005 0.00032 -0.00092 -0.00059 1.84580 A52 1.96340 0.00017 -0.00171 0.00271 0.00106 1.96446 A53 1.90261 0.00013 0.00064 0.00007 0.00068 1.90329 A54 1.91212 0.00014 0.00008 0.00205 0.00213 1.91424 A55 1.91683 -0.00021 0.00176 -0.00132 0.00045 1.91728 A56 1.89373 -0.00012 -0.00035 -0.00191 -0.00232 1.89141 A57 1.87299 -0.00012 -0.00037 -0.00179 -0.00215 1.87083 A58 1.91702 0.00006 0.00002 0.00086 0.00088 1.91790 A59 1.98171 -0.00006 -0.00032 -0.00008 -0.00039 1.98132 A60 1.92002 0.00005 0.00077 -0.00014 0.00063 1.92065 A61 1.88390 0.00001 -0.00016 -0.00005 -0.00021 1.88370 A62 1.87965 -0.00012 -0.00063 -0.00062 -0.00126 1.87840 A63 1.87831 0.00007 0.00028 -0.00002 0.00026 1.87857 A64 2.10539 -0.00035 -0.00010 -0.00092 -0.00102 2.10437 A65 2.07226 0.00063 0.00062 0.00225 0.00289 2.07515 A66 2.10542 -0.00028 -0.00051 -0.00132 -0.00181 2.10360 A67 2.11292 0.00010 0.00066 0.00045 0.00108 2.11401 A68 2.12965 -0.00068 -0.00129 -0.00148 -0.00275 2.12690 A69 2.03615 0.00059 0.00093 0.00113 0.00207 2.03823 A70 2.00049 0.00030 0.00015 -0.00084 -0.00065 1.99984 A71 1.88700 -0.00007 -0.00154 0.00057 -0.00098 1.88602 A72 1.94369 0.00003 0.00087 -0.00239 -0.00150 1.94219 A73 1.87557 -0.00027 0.00006 -0.00048 -0.00040 1.87517 A74 1.88408 -0.00018 0.00052 0.00280 0.00334 1.88742 A75 1.86746 0.00017 -0.00021 0.00045 0.00024 1.86770 A76 1.96938 -0.00024 -0.00037 -0.00089 -0.00128 1.96810 A77 1.95812 0.00014 0.00013 0.00019 0.00034 1.95846 A78 1.86088 -0.00002 -0.00022 0.00021 0.00008 1.86096 A79 1.89681 -0.00008 -0.00067 0.00125 0.00059 1.89740 A80 1.94375 0.00044 0.00150 0.00053 0.00197 1.94572 A81 1.83026 -0.00022 -0.00031 -0.00133 -0.00168 1.82858 A82 1.87719 0.00026 0.00015 -0.00003 0.00028 1.87747 A83 2.03296 0.00142 0.00113 0.00444 0.00557 2.03853 A84 2.16569 0.00027 0.00071 0.00144 0.00213 2.16782 A85 1.92672 -0.00029 -0.00036 -0.00090 -0.00127 1.92545 A86 2.19076 0.00003 -0.00033 -0.00050 -0.00085 2.18991 A87 1.92028 0.00018 0.00041 0.00050 0.00090 1.92118 A88 1.91753 0.00006 0.00042 0.00068 0.00111 1.91863 A89 1.91094 0.00012 0.00007 -0.00001 0.00005 1.91100 A90 1.86819 0.00018 0.00099 0.00145 0.00245 1.87064 A91 1.92572 -0.00031 -0.00099 -0.00128 -0.00228 1.92344 A92 1.92087 -0.00023 -0.00089 -0.00131 -0.00220 1.91867 A93 2.05011 0.00036 -0.00057 0.00188 0.00131 2.05142 A94 2.16209 0.00043 0.00059 0.00098 0.00155 2.16364 A95 1.91358 -0.00008 -0.00008 -0.00019 -0.00029 1.91329 A96 2.20750 -0.00034 -0.00043 -0.00079 -0.00125 2.20625 A97 1.91194 -0.00016 -0.00026 -0.00084 -0.00110 1.91084 A98 1.91988 0.00041 0.00071 0.00155 0.00226 1.92214 A99 1.91601 0.00002 0.00029 0.00025 0.00054 1.91655 A100 1.92235 -0.00022 -0.00075 -0.00069 -0.00144 1.92091 A101 1.92236 -0.00015 -0.00094 -0.00151 -0.00245 1.91990 A102 1.87101 0.00011 0.00097 0.00128 0.00225 1.87326 D1 3.11247 -0.00028 -0.00098 -0.01052 -0.01151 3.10096 D2 -0.20280 -0.00020 0.00020 -0.00739 -0.00721 -0.21001 D3 -1.06120 0.00007 -0.00026 -0.00783 -0.00810 -1.06930 D4 1.90672 0.00014 0.00092 -0.00470 -0.00380 1.90292 D5 0.97230 -0.00019 -0.00201 -0.00791 -0.00991 0.96239 D6 -2.34297 -0.00011 -0.00083 -0.00478 -0.00561 -2.34858 D7 0.72136 0.00026 -0.00041 0.01120 0.01077 0.73213 D8 2.79094 -0.00003 -0.00046 0.00514 0.00467 2.79561 D9 -1.42365 0.00004 -0.00001 0.00855 0.00854 -1.41512 D10 -1.37083 0.00007 -0.00054 0.00868 0.00814 -1.36269 D11 0.69875 -0.00023 -0.00059 0.00263 0.00204 0.70079 D12 2.76734 -0.00016 -0.00014 0.00604 0.00590 2.77324 D13 2.89854 -0.00010 -0.00123 0.00708 0.00584 2.90438 D14 -1.31506 -0.00039 -0.00128 0.00102 -0.00026 -1.31533 D15 0.75353 -0.00032 -0.00084 0.00443 0.00360 0.75713 D16 2.91778 0.00027 0.00089 0.00512 0.00602 2.92380 D17 -0.19912 0.00030 0.00198 0.00440 0.00639 -0.19273 D18 -0.05206 0.00018 -0.00029 0.00199 0.00171 -0.05036 D19 3.11421 0.00021 0.00080 0.00126 0.00208 3.11630 D20 -2.80116 -0.00025 -0.00219 -0.00338 -0.00557 -2.80673 D21 0.15776 -0.00006 -0.00047 -0.00012 -0.00058 0.15718 D22 0.17941 -0.00021 -0.00113 -0.00053 -0.00166 0.17774 D23 3.13833 -0.00002 0.00060 0.00272 0.00332 -3.14153 D24 -0.05972 -0.00005 0.00082 -0.00125 -0.00041 -0.06013 D25 3.13988 0.00002 0.00088 -0.00120 -0.00028 3.13959 D26 3.05735 -0.00008 -0.00027 -0.00054 -0.00081 3.05654 D27 -0.02624 -0.00001 -0.00021 -0.00049 -0.00068 -0.02692 D28 0.04831 0.00000 0.00002 -0.00096 -0.00095 0.04736 D29 -2.97249 -0.00039 -0.00327 -0.00629 -0.00951 -2.98200 D30 3.13337 -0.00008 -0.00008 -0.00102 -0.00110 3.13227 D31 0.11258 -0.00047 -0.00336 -0.00635 -0.00966 0.10291 D32 0.07542 -0.00009 -0.00138 0.00233 0.00093 0.07636 D33 -2.99524 0.00003 -0.00037 0.00588 0.00548 -2.98976 D34 3.09407 0.00020 0.00183 0.00700 0.00890 3.10297 D35 0.02341 0.00032 0.00285 0.01055 0.01344 0.03685 D36 -2.01717 -0.00067 -0.00770 -0.07557 -0.08328 -2.10045 D37 1.24963 -0.00097 -0.01103 -0.08063 -0.09166 1.15797 D38 -0.19545 0.00020 0.00202 -0.00160 0.00042 -0.19503 D39 3.09815 0.00006 0.00058 -0.00429 -0.00370 3.09445 D40 2.88431 0.00010 0.00115 -0.00467 -0.00351 2.88081 D41 -0.10528 -0.00003 -0.00028 -0.00737 -0.00762 -0.11290 D42 2.94986 -0.00026 -0.00111 0.00072 -0.00038 2.94948 D43 -0.12518 -0.00015 -0.00018 0.00408 0.00389 -0.12130 D44 -0.57890 0.00014 0.00073 0.00308 0.00381 -0.57508 D45 1.49899 0.00019 0.00045 0.00417 0.00464 1.50362 D46 -2.71225 -0.00009 -0.00101 0.00385 0.00284 -2.70942 D47 2.39917 0.00035 0.00226 0.00602 0.00830 2.40747 D48 -1.80612 0.00040 0.00198 0.00710 0.00912 -1.79700 D49 0.26582 0.00012 0.00051 0.00678 0.00732 0.27314 D50 0.99716 0.00011 -0.00090 0.00329 0.00236 0.99952 D51 -1.18621 -0.00007 -0.00199 0.00522 0.00320 -1.18301 D52 3.00597 0.00030 0.00099 0.00673 0.00768 3.01366 D53 -1.12732 0.00006 -0.00129 0.00307 0.00175 -1.12558 D54 2.97249 -0.00011 -0.00239 0.00499 0.00259 2.97508 D55 0.88149 0.00026 0.00059 0.00650 0.00707 0.88856 D56 2.92660 0.00010 -0.00016 -0.00042 -0.00057 2.92603 D57 0.74323 -0.00008 -0.00125 0.00150 0.00027 0.74350 D58 -1.34777 0.00029 0.00173 0.00301 0.00475 -1.34302 D59 -1.77951 0.00001 -0.00142 0.01084 0.00939 -1.77012 D60 0.35102 -0.00005 0.00013 0.01101 0.01115 0.36217 D61 2.39581 -0.00004 0.00012 0.01006 0.01016 2.40598 D62 0.27324 0.00010 -0.00080 0.00893 0.00809 0.28132 D63 2.40377 0.00004 0.00075 0.00910 0.00984 2.41361 D64 -1.83462 0.00005 0.00074 0.00815 0.00886 -1.82577 D65 2.55554 0.00029 -0.00043 0.01254 0.01206 2.56760 D66 -1.59711 0.00023 0.00112 0.01271 0.01382 -1.58329 D67 0.44768 0.00024 0.00111 0.01175 0.01283 0.46052 D68 1.80715 0.00018 0.00092 -0.00413 -0.00321 1.80394 D69 -2.32634 0.00000 -0.00013 -0.00302 -0.00315 -2.32949 D70 -0.33206 -0.00020 -0.00056 -0.00439 -0.00494 -0.33699 D71 -0.18493 0.00008 -0.00033 0.00018 -0.00015 -0.18509 D72 1.96476 -0.00010 -0.00138 0.00129 -0.00009 1.96467 D73 -2.32415 -0.00030 -0.00182 -0.00007 -0.00188 -2.32602 D74 -2.38905 0.00003 0.00059 -0.00427 -0.00368 -2.39273 D75 -0.23936 -0.00015 -0.00046 -0.00315 -0.00361 -0.24297 D76 1.75492 -0.00035 -0.00090 -0.00452 -0.00540 1.74952 D77 -1.15597 -0.00015 0.00107 -0.01106 -0.01000 -1.16598 D78 3.04883 -0.00011 -0.00024 -0.00654 -0.00680 3.04202 D79 0.96538 -0.00018 0.00092 -0.01179 -0.01091 0.95448 D80 0.98537 0.00000 0.00149 -0.01371 -0.01222 0.97315 D81 -1.09302 0.00005 0.00018 -0.00919 -0.00902 -1.10204 D82 3.10673 -0.00002 0.00133 -0.01444 -0.01313 3.09360 D83 3.08518 -0.00024 0.00020 -0.01464 -0.01443 3.07074 D84 1.00679 -0.00019 -0.00111 -0.01012 -0.01123 0.99556 D85 -1.07665 -0.00026 0.00005 -0.01537 -0.01534 -1.09199 D86 -0.63819 0.00016 0.00256 -0.00041 0.00212 -0.63607 D87 2.51980 0.00010 -0.00149 -0.00101 -0.00251 2.51729 D88 -2.73447 0.00005 0.00195 0.00151 0.00344 -2.73103 D89 0.42352 -0.00001 -0.00210 0.00091 -0.00119 0.42232 D90 1.46494 0.00000 0.00105 0.00043 0.00146 1.46640 D91 -1.66026 -0.00006 -0.00300 -0.00017 -0.00317 -1.66343 D92 2.25712 -0.00011 0.00123 0.00590 0.00715 2.26427 D93 -1.68460 -0.00019 -0.00197 0.00758 0.00560 -1.67900 D94 0.08547 0.00003 0.00122 0.00948 0.01072 0.09619 D95 2.42693 -0.00006 -0.00198 0.01116 0.00917 2.43611 D96 -1.97349 0.00009 0.00278 0.00740 0.01019 -1.96331 D97 0.36798 0.00000 -0.00042 0.00909 0.00864 0.37662 D98 -0.97593 0.00003 -0.00403 0.00113 -0.00291 -0.97884 D99 -3.05527 -0.00005 -0.00395 -0.00146 -0.00544 -3.06071 D100 1.19607 -0.00017 -0.00461 -0.00154 -0.00617 1.18990 D101 2.97056 0.00008 -0.00054 -0.00105 -0.00156 2.96900 D102 0.89122 0.00001 -0.00046 -0.00364 -0.00409 0.88713 D103 -1.14063 -0.00011 -0.00112 -0.00372 -0.00482 -1.14545 D104 2.97118 0.00019 0.00194 -0.00121 0.00072 2.97191 D105 -1.20094 0.00019 0.00153 -0.00071 0.00083 -1.20011 D106 0.90511 0.00028 0.00223 -0.00089 0.00135 0.90645 D107 -0.94851 -0.00027 -0.00249 0.00070 -0.00179 -0.95030 D108 1.16256 -0.00026 -0.00290 0.00121 -0.00169 1.16086 D109 -3.01458 -0.00018 -0.00220 0.00103 -0.00117 -3.01576 D110 0.75810 0.00012 0.00396 -0.01027 -0.00633 0.75177 D111 -1.36436 -0.00001 0.00304 -0.01125 -0.00824 -1.37260 D112 2.87648 0.00031 0.00271 -0.00726 -0.00457 2.87191 D113 2.82276 0.00014 0.00494 -0.00775 -0.00281 2.81995 D114 0.70030 0.00001 0.00402 -0.00874 -0.00472 0.69558 D115 -1.34204 0.00034 0.00368 -0.00474 -0.00106 -1.34310 D116 -1.43656 0.00000 0.00460 -0.00964 -0.00504 -1.44160 D117 2.72417 -0.00013 0.00369 -0.01062 -0.00695 2.71722 D118 0.68182 0.00020 0.00335 -0.00663 -0.00329 0.67853 D119 -0.06558 0.00007 -0.00122 -0.00145 -0.00268 -0.06826 D120 -3.10249 -0.00013 -0.00496 -0.00272 -0.00769 -3.11018 D121 3.05930 0.00014 0.00289 -0.00080 0.00207 3.06138 D122 0.02240 -0.00007 -0.00086 -0.00208 -0.00294 0.01946 D123 0.67538 -0.00001 -0.00043 0.00372 0.00334 0.67873 D124 -1.41582 0.00019 0.00047 0.00446 0.00497 -1.41085 D125 2.82052 0.00001 0.00119 0.00493 0.00613 2.82665 D126 -2.56551 0.00011 0.00304 0.00478 0.00784 -2.55768 D127 1.62646 0.00031 0.00394 0.00552 0.00947 1.63593 D128 -0.42038 0.00013 0.00466 0.00599 0.01062 -0.40976 D129 -0.50004 -0.00005 0.00120 -0.00265 -0.00146 -0.50150 D130 -2.68344 0.00000 0.00173 -0.00320 -0.00143 -2.68488 D131 1.59209 0.00007 0.00172 -0.00263 -0.00085 1.59124 D132 1.59752 -0.00015 -0.00058 -0.00280 -0.00340 1.59412 D133 -0.58588 -0.00010 -0.00005 -0.00335 -0.00337 -0.58926 D134 -2.59354 -0.00003 -0.00006 -0.00277 -0.00279 -2.59632 D135 -2.67697 -0.00017 -0.00049 -0.00112 -0.00165 -2.67862 D136 1.42281 -0.00012 0.00004 -0.00167 -0.00163 1.42119 D137 -0.58484 -0.00005 0.00002 -0.00110 -0.00104 -0.58588 D138 1.54705 0.00015 0.00272 0.05226 0.05496 1.60201 D139 -2.52564 0.00043 0.00395 0.05158 0.05552 -2.47012 D140 -0.51161 0.00012 0.00417 0.05263 0.05683 -0.45478 D141 0.29466 0.00025 0.00059 0.00079 0.00137 0.29603 D142 -1.86057 0.00029 0.00026 0.00143 0.00169 -1.85888 D143 2.37419 0.00029 0.00049 0.00045 0.00097 2.37516 D144 -0.01175 0.00030 0.00186 0.00531 0.00719 -0.00456 D145 3.13597 0.00003 -0.00014 -0.00175 -0.00191 3.13406 D146 -0.99539 -0.00004 0.00020 0.00189 0.00209 -0.99330 D147 1.05712 0.00031 0.00192 0.00437 0.00629 1.06341 D148 -3.11460 0.00014 0.00113 0.00317 0.00430 -3.11030 D149 2.15243 -0.00032 -0.00186 -0.00531 -0.00717 2.14527 D150 -2.07824 0.00004 -0.00015 -0.00282 -0.00297 -2.08120 D151 0.03323 -0.00013 -0.00093 -0.00402 -0.00495 0.02827 D152 0.02206 0.00040 0.00384 0.01116 0.01500 0.03706 D153 -3.11393 0.00007 0.00008 0.01319 0.01327 -3.10066 D154 -3.13272 0.00014 0.00262 0.00606 0.00869 -3.12403 D155 -1.01731 0.00003 0.00198 0.00566 0.00764 -1.00967 D156 1.03749 0.00042 0.00378 0.00830 0.01208 1.04957 D157 0.01466 -0.00019 -0.00125 0.00815 0.00690 0.02156 D158 2.13007 -0.00031 -0.00190 0.00774 0.00585 2.13591 D159 -2.09832 0.00008 -0.00010 0.01039 0.01029 -2.08803 Item Value Threshold Converged? Maximum Force 0.001592 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.230595 0.001800 NO RMS Displacement 0.032071 0.001200 NO Predicted change in Energy=-1.504226D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050320 0.016663 -0.084748 2 6 0 0.113480 -0.156049 1.418952 3 6 0 1.308209 -0.266238 2.151429 4 6 0 1.300257 -0.163211 3.544457 5 6 0 0.121820 0.122104 4.240597 6 6 0 -1.053943 0.243716 3.510979 7 6 0 -1.058302 -0.005186 2.146116 8 6 0 -2.470062 0.135017 1.620749 9 6 0 -2.355478 0.896736 0.277815 10 6 0 -1.401173 0.051557 -0.618492 11 1 0 -1.390249 0.524870 -1.614999 12 7 0 -1.883476 -1.343218 -0.733959 13 6 0 -3.171360 -1.629530 -0.124776 14 6 0 -3.163619 -1.245367 1.360686 15 1 0 -2.650476 -2.018174 1.941852 16 1 0 -4.201502 -1.209640 1.713932 17 1 0 -3.354533 -2.706991 -0.216629 18 1 0 -4.015874 -1.134567 -0.647935 19 6 0 -1.739209 -1.885267 -2.071127 20 1 0 -1.946021 -2.961537 -2.061461 21 1 0 -2.414179 -1.414588 -2.814735 22 1 0 -0.710265 -1.748197 -2.423092 23 6 0 -1.909745 2.317932 0.507187 24 6 0 -2.330634 2.997535 1.576996 25 6 0 -3.328058 2.399692 2.537617 26 6 0 -3.125747 0.892019 2.819985 27 1 0 -4.085649 0.457456 3.107374 28 8 0 -2.257589 0.675668 3.976158 29 1 0 -4.329945 2.522131 2.107619 30 8 0 -3.322378 3.099265 3.802641 31 6 0 -4.198166 4.127505 3.937284 32 8 0 -4.965494 4.486547 3.071070 33 6 0 -4.076088 4.744032 5.310727 34 1 0 -4.238329 3.982348 6.080387 35 1 0 -3.064388 5.138680 5.454265 36 1 0 -4.806559 5.546798 5.415428 37 1 0 -2.045555 4.032346 1.748020 38 1 0 -1.247534 2.785456 -0.219665 39 1 0 -3.334405 0.918487 -0.223408 40 8 0 0.177616 0.407464 5.605969 41 6 0 -0.527005 -0.412041 6.456001 42 8 0 -1.153899 -1.375303 6.096122 43 6 0 -0.389746 0.089186 7.872825 44 1 0 -0.934515 -0.572384 8.547014 45 1 0 0.666899 0.128754 8.157919 46 1 0 -0.785785 1.107537 7.946251 47 1 0 2.222136 -0.249941 4.112187 48 1 0 2.252619 -0.409829 1.632137 49 1 0 0.560004 0.959228 -0.337371 50 1 0 0.595494 -0.775922 -0.611641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514903 0.000000 3 C 2.581241 1.405718 0.000000 4 C 3.842633 2.434392 1.396855 0.000000 5 C 4.327221 2.835334 2.433711 1.398117 0.000000 6 C 3.768315 2.428840 2.772759 2.389345 1.389083 7 C 2.491239 1.387300 2.380872 2.746476 2.407435 8 C 3.045498 2.607706 3.836399 4.243218 3.685325 9 C 2.587246 2.916556 4.276159 5.015858 4.737161 10 C 1.546911 2.547244 3.887700 4.967293 5.092665 11 H 2.162217 3.453941 4.700373 5.859374 6.061070 12 N 2.451595 3.167369 4.435335 5.461997 5.560088 13 C 3.618117 3.917194 5.206362 5.967304 5.741928 14 C 3.743181 3.453894 4.645559 5.085873 4.577988 15 H 3.942331 3.373483 4.334096 4.649465 4.189349 16 H 4.776721 4.451532 5.606989 5.891960 5.181572 17 H 4.362191 4.605382 5.771147 6.502589 6.321050 18 H 4.263384 4.720284 6.077523 6.839659 6.526674 19 C 3.281075 4.313154 5.453255 6.613517 6.879740 20 H 4.094197 4.921949 5.966833 7.056576 7.314420 21 H 3.946525 5.088917 6.311708 7.470093 7.653131 22 H 3.026726 4.239669 5.215044 6.493537 6.971021 23 C 3.080273 3.323452 4.442600 5.068056 4.784063 24 C 4.161242 3.992964 4.921724 5.200441 4.623570 25 C 4.895821 4.430283 5.362024 5.385490 4.470929 26 C 4.392166 3.681566 4.631252 4.607372 3.627340 27 H 5.243108 4.567257 5.525511 5.439141 4.370291 28 O 4.717170 3.585112 4.114820 3.680809 2.457223 29 H 5.501869 5.233635 6.290127 6.401151 5.488891 30 O 5.999110 5.299449 5.957806 5.663847 4.573598 31 C 7.150203 6.578839 7.267354 6.985501 5.898942 32 O 7.422765 7.076664 7.924270 7.816904 6.804184 33 C 8.275652 7.530551 8.004663 7.490383 6.334811 34 H 8.492824 7.602207 8.015689 7.368347 6.107144 35 H 8.161932 7.376771 7.696848 7.127941 6.065554 36 H 9.188232 8.526492 9.046296 8.567260 7.422699 37 H 4.886455 4.723597 5.467019 5.659005 5.118636 38 H 3.060857 3.631787 4.633222 5.417978 5.372384 39 H 3.505550 3.967352 5.347644 6.070171 5.701496 40 O 5.705540 4.225254 3.696750 2.415745 1.395989 41 C 6.580159 5.084055 4.681732 3.446432 2.369452 42 O 6.449098 4.996874 4.780440 3.742065 2.704193 43 C 7.970062 6.478106 5.978608 4.653449 3.668224 44 H 8.707709 7.216710 6.784324 5.494289 4.488139 45 H 8.266456 6.767648 6.053529 4.665878 3.955069 46 H 8.147762 6.709021 6.312847 5.034100 3.940393 47 H 4.733089 3.421807 2.163354 1.086140 2.136875 48 H 2.824838 2.164664 1.087287 2.150531 3.409886 49 H 1.100920 2.127886 2.873274 4.108094 4.674460 50 H 1.096823 2.177128 2.898671 4.259724 4.957320 6 7 8 9 10 6 C 0.000000 7 C 1.387380 0.000000 8 C 2.364355 1.512856 0.000000 9 C 3.545952 2.446768 1.548166 0.000000 10 C 4.148497 2.786367 2.482679 1.558330 0.000000 11 H 5.144686 3.812759 3.433373 2.157011 1.103254 12 N 4.607166 3.281169 2.841463 2.502772 1.480320 13 C 4.605564 3.501493 2.579206 2.685100 2.490657 14 C 3.360336 2.566575 1.566562 2.532649 2.950488 15 H 3.182330 2.574658 2.184466 3.369384 3.521351 16 H 3.904965 3.393700 2.194236 3.147548 3.856510 17 H 5.281520 4.260868 3.497894 3.772192 3.403924 18 H 5.288597 4.222493 3.024617 2.782107 2.871309 19 C 6.013490 4.667277 4.271492 3.692811 2.444525 20 H 6.490111 5.218406 4.839622 4.530578 3.384931 21 H 6.679436 5.332434 4.698715 3.861286 2.828293 22 H 6.268894 4.902742 4.795418 4.122777 2.640653 23 C 3.749337 2.967813 2.513780 1.507012 2.581134 24 C 3.599131 3.310446 2.866246 2.470191 3.789835 25 C 3.281351 3.329940 2.589509 2.882966 4.380371 26 C 2.278188 2.352319 1.562414 2.656306 3.937468 27 H 3.065913 3.209810 2.219040 3.345574 4.610124 28 O 1.360786 2.291486 2.425984 3.706238 4.715271 29 H 4.229985 4.134302 3.065048 3.144616 4.702459 30 O 3.658555 4.184224 3.778076 4.267368 5.703154 31 C 5.015146 5.490552 4.928756 5.217766 6.722471 32 O 5.787518 6.024728 5.221726 5.244159 6.781326 33 C 5.711856 6.455762 6.118683 6.564480 8.020607 34 H 5.542521 6.441388 6.149560 6.836371 8.268951 35 H 5.637279 6.436426 6.331327 6.729954 8.094658 36 H 6.769914 7.454016 7.010433 7.350234 8.843219 37 H 4.294767 4.175501 3.922445 3.477011 4.675712 38 H 4.518364 3.663387 3.450583 2.245504 2.767105 39 H 4.427354 3.412984 2.182162 1.099998 2.155237 40 O 2.435680 3.697074 4.792327 5.919896 6.431420 41 C 3.062816 4.361527 5.239695 6.574663 7.143357 42 O 3.051914 4.181975 4.903296 6.360711 6.868997 43 C 4.414833 5.766375 6.589254 7.886725 8.551426 44 H 5.103130 6.427172 7.129619 8.518046 9.198564 45 H 4.956669 6.255880 7.250872 8.474703 9.017110 46 H 4.526559 5.912190 6.617746 7.830280 8.651510 47 H 3.367172 3.832312 5.326554 6.080446 5.966457 48 H 3.858824 3.374924 4.754020 4.977535 4.316064 49 H 4.233979 3.117165 3.700657 2.980335 2.179246 50 H 4.555908 3.306705 3.900130 3.506730 2.161354 11 12 13 14 15 11 H 0.000000 12 N 2.123502 0.000000 13 C 3.167737 1.453177 0.000000 14 C 3.890152 2.456803 1.534353 0.000000 15 H 4.550433 2.864231 2.166407 1.094669 0.000000 16 H 4.689718 3.373909 2.149034 1.096932 1.763904 17 H 4.032217 2.071597 1.096774 2.158869 2.372595 18 H 3.253129 2.144308 1.109904 2.184760 3.058116 19 C 2.477617 1.450051 2.429967 3.770379 4.117289 20 H 3.558545 2.094070 2.650745 4.017322 4.172854 21 H 2.499859 2.148573 2.802749 4.245520 4.800549 22 H 2.506437 2.096092 3.369469 4.537484 4.784354 23 C 2.826415 3.865896 4.192076 3.872694 4.626960 24 C 4.145748 4.937874 5.001257 4.329304 5.039123 25 C 4.951190 5.176814 4.831927 3.833884 4.509057 26 C 4.776592 4.378360 3.877100 2.588321 3.076723 27 H 5.437879 4.779941 3.954520 2.607809 3.089807 28 O 5.660041 5.138197 4.792346 3.369267 3.398463 29 H 5.146722 5.385230 4.854090 4.014009 4.843807 30 O 6.301702 6.510517 6.148895 4.986399 5.486545 31 C 7.189661 7.556925 7.120261 6.047884 6.644281 32 O 7.101866 7.613359 7.130129 6.247160 6.996130 33 C 8.542877 8.854400 8.425291 7.232450 7.688246 34 H 8.904194 8.963386 8.434194 7.124576 7.460229 35 H 8.606072 9.039008 8.771876 7.584411 7.983040 36 H 9.290739 9.686676 9.212351 8.079214 8.599025 37 H 4.903235 5.923105 6.068907 5.408729 6.083773 38 H 2.660371 4.208903 4.816867 4.734599 5.451171 39 H 2.423057 2.735173 2.555133 2.687153 3.712155 40 O 7.390153 6.892581 6.943084 5.649613 5.225665 41 C 8.170926 7.375814 7.195938 5.797275 5.240834 42 O 7.945307 6.869011 6.544796 5.145892 4.462173 43 C 9.550374 8.852104 8.640196 7.203011 6.687923 44 H 10.231235 9.361152 9.017815 7.554146 6.975887 45 H 9.994933 9.366782 9.296603 7.922338 7.365715 46 H 9.598041 9.086097 8.850084 7.386469 7.021392 47 H 6.815447 6.444877 6.996065 6.129273 5.619551 48 H 4.968706 4.855605 5.830434 5.487025 5.169434 49 H 2.371600 3.380700 4.546421 4.648549 4.936291 50 H 2.577201 2.545993 3.892926 4.270993 4.312753 16 17 18 19 20 16 H 0.000000 17 H 2.585824 0.000000 18 H 2.370340 1.759521 0.000000 19 C 4.565745 2.593003 2.787871 0.000000 20 H 4.733913 2.334974 3.101639 1.096002 0.000000 21 H 4.872920 3.050364 2.709033 1.109088 1.783155 22 H 5.440013 3.574901 3.801943 1.096081 1.769198 23 C 4.376317 5.278368 4.205928 4.933930 5.871291 24 C 4.606433 6.066884 4.986444 6.123752 6.992627 25 C 3.803766 5.802136 4.807475 6.490442 7.197522 26 C 2.607215 4.714471 4.114103 5.792993 6.330099 27 H 2.175848 4.647285 4.079431 6.149065 6.556248 28 O 3.528577 5.497740 5.267899 6.587622 7.055437 29 H 3.754677 5.804935 4.589462 6.602953 7.289371 30 O 4.868493 7.061740 6.181739 7.864676 8.544903 31 C 5.781732 8.042204 6.981896 8.848779 9.555711 32 O 5.905256 8.071626 6.806592 8.800632 9.535934 33 C 6.956930 9.305378 8.370616 10.193153 10.874840 34 H 6.784101 9.229342 8.455922 10.349960 10.943578 35 H 7.455487 9.684925 8.803170 10.378991 11.106322 36 H 7.727653 10.097202 9.057052 10.986024 11.682393 37 H 5.668129 7.140864 6.026587 7.049672 7.964700 38 H 5.331558 5.882723 4.818059 5.048297 6.075197 39 H 3.005673 3.625540 2.204462 3.717493 4.512277 40 O 6.077800 7.488562 7.685996 8.238242 8.639994 41 C 6.051885 7.601691 7.947337 8.737948 9.003372 42 O 5.340310 6.816672 7.330154 8.204060 8.348040 43 C 7.358560 9.058027 9.340757 10.227497 10.508043 44 H 7.600678 9.338870 9.713800 10.729218 10.921124 45 H 8.186427 9.713209 10.053228 10.699486 10.991496 46 H 7.475174 9.369189 9.450954 10.498274 10.865442 47 H 6.923567 7.474958 7.896461 7.523292 7.927183 48 H 6.504004 6.335223 6.709543 5.641433 6.146744 49 H 5.619945 5.364638 5.041734 4.047646 4.962363 50 H 5.348605 4.414496 4.625436 2.968431 3.652149 21 22 23 24 25 21 H 0.000000 22 H 1.779887 0.000000 23 C 5.022083 5.153512 0.000000 24 C 6.225842 6.414692 1.335477 0.000000 25 C 6.635629 6.976135 2.478092 1.508332 0.000000 26 C 6.129994 6.347845 2.976730 2.571074 1.547171 27 H 6.431931 6.844280 3.867415 3.445887 2.161214 28 O 7.107033 7.015678 3.853801 3.339518 2.487481 29 H 6.587677 7.201744 2.908685 2.122455 1.097117 30 O 8.061597 8.311484 3.669609 2.438729 1.445586 31 C 8.915557 9.335079 4.502998 3.214882 2.387780 32 O 8.716381 9.336210 4.540263 3.375189 2.705685 33 C 10.330231 10.643766 5.801121 4.476339 3.707509 34 H 10.563031 10.844147 6.265233 4.988956 3.985550 35 H 10.570925 10.724911 5.810628 4.489556 4.009790 36 H 11.041737 11.464684 6.550415 5.230918 4.513539 37 H 7.115034 7.252300 2.120690 1.086900 2.221224 38 H 5.073048 5.069296 1.088768 2.108571 3.475629 39 H 3.606249 4.340038 2.126469 2.927704 3.133251 40 O 8.996973 8.360683 5.831341 5.406700 5.066903 41 C 9.513836 8.980935 6.689776 6.219564 5.577228 42 O 8.999623 8.538903 6.741474 6.397571 5.624990 43 C 10.981057 10.463490 7.844127 7.201597 6.514335 44 H 11.488605 11.035219 8.599059 7.954534 7.118647 45 H 11.501046 10.834081 8.364525 7.779694 7.259795 46 H 11.171911 10.755659 7.620237 6.821001 6.114421 47 H 8.416298 7.318034 6.054951 6.140115 6.348581 48 H 6.524048 5.197576 5.102104 5.711338 6.313261 49 H 4.540715 3.646089 2.942621 4.021851 5.045545 50 H 3.784131 2.435504 4.135206 5.252745 5.949505 26 27 28 29 30 26 C 0.000000 27 H 1.092176 0.000000 28 O 1.461932 2.035732 0.000000 29 H 2.148213 2.306961 3.345971 0.000000 30 O 2.424090 2.836394 2.652868 2.054597 0.000000 31 C 3.587034 3.764395 3.960118 2.437676 1.357355 32 O 4.045781 4.124199 4.761799 2.278397 2.271470 33 C 4.684544 4.819708 4.651838 3.906557 2.355348 34 H 4.627980 4.613781 4.391496 4.233616 2.609009 35 H 4.997733 5.335234 4.770136 4.432607 2.636975 36 H 5.588240 5.634556 5.683014 4.507479 3.285467 37 H 3.489638 4.334704 4.034457 2.761974 2.592756 38 H 4.043792 4.954156 4.803785 3.871285 4.536782 39 H 3.050651 3.445435 4.342217 2.999409 4.578755 40 O 4.348414 4.941751 2.942522 6.085094 4.769460 41 C 4.655604 4.963192 3.213666 6.479208 5.213799 42 O 4.445448 4.570205 3.149422 6.417586 5.475775 43 C 5.801848 6.041924 4.360827 7.394727 5.850412 44 H 6.304351 6.370235 4.919439 7.910169 6.456932 45 H 6.592441 6.942820 5.132140 8.203829 6.611105 46 H 5.639191 5.892914 4.256096 6.975082 5.250790 47 H 5.619049 6.426368 4.576373 7.391376 6.484955 48 H 5.659736 6.565223 5.197569 7.221677 6.935808 49 H 4.853676 5.805182 5.160017 5.686145 6.065670 50 H 5.329701 6.104539 5.594202 6.521616 7.060643 31 32 33 34 35 31 C 0.000000 32 O 1.211622 0.000000 33 C 1.510416 2.423511 0.000000 34 H 2.148389 3.136714 1.094926 0.000000 35 H 2.146896 3.117547 1.095394 1.762746 0.000000 36 H 2.137626 2.577868 1.090405 1.792362 1.789757 37 H 3.071753 3.237716 4.162024 4.855941 3.999781 38 H 5.271389 5.248416 6.513215 7.075878 6.405630 39 H 5.324963 5.122996 6.768422 7.066975 7.079470 40 O 5.980860 7.036775 6.081693 5.701354 5.737422 41 C 6.358368 7.426581 6.363390 5.764171 6.184844 42 O 6.648988 7.618430 6.826587 6.182101 6.818645 43 C 6.804453 7.958084 6.466921 5.760307 6.204880 44 H 7.347788 8.475112 6.971895 6.143697 6.835035 45 H 7.581070 8.751584 7.204389 6.574768 6.806732 46 H 6.069298 7.256381 5.567421 4.864776 5.258530 47 H 7.772574 8.670656 8.126739 7.970175 7.667186 48 H 8.216675 8.840033 8.952478 9.011690 8.582843 49 H 7.137986 7.388544 8.229162 8.564513 8.009188 50 H 8.228943 8.495913 9.347086 9.528390 9.228893 36 37 38 39 40 36 H 0.000000 37 H 4.833900 0.000000 38 H 7.214287 2.462388 0.000000 39 H 7.442107 3.904328 2.800110 0.000000 40 O 7.161778 5.741604 6.451659 6.824739 0.000000 41 C 7.409800 6.650086 7.436912 7.366567 1.375004 42 O 7.856255 6.995977 7.563719 7.067711 2.278474 43 C 7.438587 7.470171 8.572868 8.654926 2.358355 44 H 7.889483 8.286390 9.392962 9.214254 3.293431 45 H 8.175279 7.980114 8.994833 9.320984 2.613336 46 H 6.502209 6.968471 8.349300 8.560054 2.625865 47 H 9.203433 6.491567 6.325914 7.144072 2.616033 48 H 9.981318 6.182285 5.088231 6.035090 4.556857 49 H 9.107168 4.536722 2.572190 3.896290 5.981133 50 H 10.270566 5.971815 4.029121 4.297192 6.343003 41 42 43 44 45 41 C 0.000000 42 O 1.204318 0.000000 43 C 1.509126 2.425971 0.000000 44 H 2.136378 2.588374 1.090403 0.000000 45 H 2.148113 3.135043 1.095144 1.790954 0.000000 46 H 2.144045 3.118169 1.095115 1.790299 1.764400 47 H 3.616285 4.074316 4.591224 5.453082 4.350875 48 H 5.567404 5.697690 6.795389 7.615759 6.737241 49 H 7.015118 7.055306 8.310616 9.138475 8.536455 50 H 7.165471 6.957997 8.585178 9.287805 8.816389 46 47 48 49 50 46 H 0.000000 47 H 5.058694 0.000000 48 H 7.169543 2.485386 0.000000 49 H 8.393542 4.901361 2.935681 0.000000 50 H 8.870900 5.023661 2.813294 1.757051 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.885451 -0.751499 1.498352 2 6 0 1.592868 -1.431516 1.096184 3 6 0 1.064369 -2.565088 1.737859 4 6 0 -0.245533 -2.979186 1.485107 5 6 0 -1.086834 -2.241621 0.646692 6 6 0 -0.564121 -1.114418 0.025617 7 6 0 0.778702 -0.796697 0.169503 8 6 0 1.089670 0.430507 -0.658751 9 6 0 2.009577 1.317428 0.215298 10 6 0 3.243905 0.436967 0.575318 11 1 0 3.958236 1.085334 1.110595 12 7 0 3.880349 -0.104174 -0.646750 13 6 0 3.342801 0.365930 -1.912360 14 6 0 1.835359 0.091760 -1.994158 15 1 0 1.661781 -0.959915 -2.243461 16 1 0 1.418727 0.691943 -2.812362 17 1 0 3.851597 -0.178974 -2.716797 18 1 0 3.551170 1.440282 -2.097389 19 6 0 5.329104 -0.087016 -0.587906 20 1 0 5.743222 -0.650645 -1.431736 21 1 0 5.761108 0.934130 -0.614539 22 1 0 5.673395 -0.569260 0.334209 23 6 0 1.255891 1.860647 1.401871 24 6 0 -0.027259 2.212941 1.288237 25 6 0 -0.734862 2.161773 -0.042832 26 6 0 -0.361049 0.946357 -0.924177 27 1 0 -0.519883 1.211134 -1.971800 28 8 0 -1.257085 -0.183846 -0.685421 29 1 0 -0.471534 3.067561 -0.603074 30 8 0 -2.170577 2.171055 0.125553 31 6 0 -2.780569 3.383543 0.111613 32 8 0 -2.198676 4.437234 -0.026820 33 6 0 -4.271992 3.222428 0.287840 34 1 0 -4.674101 2.567875 -0.492373 35 1 0 -4.484870 2.746265 1.251084 36 1 0 -4.751477 4.200714 0.242754 37 1 0 -0.582758 2.633704 2.122343 38 1 0 1.777919 1.971631 2.350863 39 1 0 2.380554 2.167130 -0.376632 40 8 0 -2.440991 -2.570522 0.563812 41 6 0 -2.934808 -2.924767 -0.669594 42 8 0 -2.263269 -3.002421 -1.666282 43 6 0 -4.417486 -3.186243 -0.565876 44 1 0 -4.803324 -3.484251 -1.541221 45 1 0 -4.610813 -3.973040 0.170953 46 1 0 -4.930447 -2.282517 -0.220296 47 1 0 -0.654945 -3.855869 1.978574 48 1 0 1.668784 -3.114350 2.455624 49 1 0 2.770443 -0.394326 2.533352 50 1 0 3.730449 -1.450706 1.508815 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2344961 0.1778864 0.1209286 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2649.1369069833 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 3.18D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.003207 -0.001351 -0.008965 Ang= -1.10 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) = -1244.93242796 A.U. after 12 cycles NFock= 12 Conv=0.57D-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 0.000338799 0.000191594 -0.000339683 2 6 -0.000081288 -0.000095242 0.000286707 3 6 -0.000100546 -0.000189772 -0.000569397 4 6 0.000118318 -0.000224517 0.000499062 5 6 0.000119354 0.001521607 0.001033615 6 6 0.000754415 -0.001190279 -0.001542843 7 6 0.001336044 0.000344760 0.001229266 8 6 -0.001491675 0.000009220 -0.000882584 9 6 -0.000610760 -0.001550257 -0.000076907 10 6 -0.000158197 0.000276471 -0.000474583 11 1 -0.000197840 -0.000112160 0.000165885 12 7 0.001153329 -0.000647073 0.000504886 13 6 -0.000670504 0.000167608 -0.000081700 14 6 0.000621982 0.000881063 0.000634187 15 1 -0.000102530 0.000046605 -0.000042196 16 1 0.000004672 -0.000195844 0.000045117 17 1 0.000018499 0.000231002 -0.000012873 18 1 0.000106085 0.000154907 0.000098056 19 6 -0.000109936 0.000070112 -0.000902112 20 1 0.000043160 0.000142189 0.000113964 21 1 0.000051607 -0.000072615 0.000139117 22 1 -0.000120834 -0.000023667 0.000108258 23 6 0.000348210 0.000985018 -0.000316294 24 6 -0.000078377 0.000324572 -0.000137103 25 6 0.000160883 0.001019274 0.001460858 26 6 0.000763331 -0.000485015 0.001501955 27 1 0.000034956 0.000393709 0.000010893 28 8 -0.002476332 -0.000193160 -0.000663247 29 1 -0.000013655 -0.000330666 -0.000243057 30 8 0.000163653 -0.000597424 -0.001827595 31 6 -0.001005860 0.000084166 0.000122062 32 8 0.000427877 -0.000202610 0.000314977 33 6 0.000566279 -0.000159963 -0.000012453 34 1 -0.000115724 0.000141855 -0.000152812 35 1 -0.000216024 0.000041556 -0.000015558 36 1 0.000028882 -0.000019344 0.000043419 37 1 0.000317541 -0.000207761 -0.000103746 38 1 -0.000152992 0.000086223 0.000206944 39 1 -0.000031181 0.000287339 0.000071606 40 8 0.000713133 -0.002005766 -0.000395124 41 6 -0.000625894 0.001421754 -0.000160286 42 8 0.000239220 -0.000364162 0.000185943 43 6 0.000412645 0.000052081 -0.000172746 44 1 0.000050261 0.000018697 -0.000055724 45 1 -0.000187575 -0.000017357 0.000105287 46 1 -0.000064473 -0.000196791 0.000025999 47 1 -0.000065620 0.000198158 -0.000147917 48 1 -0.000066730 0.000294168 0.000098107 49 1 -0.000041101 -0.000261345 -0.000048621 50 1 -0.000107487 -0.000042920 0.000370991 ------------------------------------------------------------------- Cartesian Forces: Max 0.002476332 RMS 0.000588605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001681800 RMS 0.000261155 Search for a local minimum. Step number 7 out of a maximum of 300 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 7 DE= -2.68D-04 DEPred=-1.50D-04 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 9.8578D-01 5.3510D-01 Trust test= 1.78D+00 RLast= 1.78D-01 DXMaxT set to 5.86D-01 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00251 0.00473 0.00569 0.00584 0.00626 Eigenvalues --- 0.00782 0.00936 0.00956 0.01128 0.01275 Eigenvalues --- 0.01292 0.01526 0.01766 0.01816 0.01870 Eigenvalues --- 0.01952 0.02130 0.02170 0.02274 0.02398 Eigenvalues --- 0.02649 0.02780 0.02803 0.02826 0.02832 Eigenvalues --- 0.03028 0.03529 0.03701 0.03906 0.04095 Eigenvalues --- 0.04260 0.04494 0.04667 0.04805 0.04849 Eigenvalues --- 0.04984 0.05343 0.05505 0.05714 0.05785 Eigenvalues --- 0.06152 0.06535 0.07009 0.07088 0.07130 Eigenvalues --- 0.07304 0.07375 0.07388 0.07405 0.07526 Eigenvalues --- 0.08003 0.08267 0.08469 0.09160 0.09304 Eigenvalues --- 0.09384 0.09467 0.10157 0.11152 0.12820 Eigenvalues --- 0.14684 0.15425 0.15806 0.15975 0.15981 Eigenvalues --- 0.15994 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16013 0.16044 0.16110 0.16700 Eigenvalues --- 0.16841 0.16981 0.18896 0.19578 0.20868 Eigenvalues --- 0.21884 0.22467 0.23719 0.24058 0.24143 Eigenvalues --- 0.24605 0.24845 0.24990 0.25002 0.25020 Eigenvalues --- 0.25045 0.25657 0.25994 0.26834 0.26934 Eigenvalues --- 0.27137 0.28106 0.28901 0.29800 0.30465 Eigenvalues --- 0.30792 0.30867 0.31024 0.31631 0.31792 Eigenvalues --- 0.31819 0.31912 0.31974 0.31988 0.32038 Eigenvalues --- 0.32046 0.32055 0.32074 0.32098 0.32128 Eigenvalues --- 0.32158 0.32162 0.32189 0.32197 0.32209 Eigenvalues --- 0.32240 0.32719 0.33260 0.33292 0.33359 Eigenvalues --- 0.33536 0.34607 0.36122 0.37397 0.38069 Eigenvalues --- 0.41648 0.45752 0.47313 0.50280 0.51668 Eigenvalues --- 0.52073 0.52114 0.53831 0.54536 0.55367 Eigenvalues --- 0.56197 0.59842 0.99634 0.99873 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.55620381D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.75776 -0.60836 -0.14134 -0.34188 0.33382 Iteration 1 RMS(Cart)= 0.03614649 RMS(Int)= 0.00117897 Iteration 2 RMS(Cart)= 0.00204045 RMS(Int)= 0.00005431 Iteration 3 RMS(Cart)= 0.00000565 RMS(Int)= 0.00005428 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86275 0.00018 0.00212 -0.00015 0.00193 2.86469 R2 2.92324 0.00023 0.00199 -0.00128 0.00067 2.92391 R3 2.08044 -0.00023 0.00133 -0.00162 -0.00029 2.08015 R4 2.07270 -0.00020 -0.00173 0.00047 -0.00126 2.07144 R5 2.65642 -0.00028 -0.00300 0.00019 -0.00284 2.65359 R6 2.62162 -0.00015 -0.00211 0.00065 -0.00142 2.62020 R7 2.63967 0.00025 -0.00160 0.00129 -0.00035 2.63932 R8 2.05468 -0.00014 -0.00029 -0.00026 -0.00055 2.05413 R9 2.64206 0.00001 -0.00208 0.00078 -0.00133 2.64072 R10 2.05251 -0.00015 -0.00008 -0.00040 -0.00048 2.05202 R11 2.62499 0.00091 0.00094 0.00236 0.00332 2.62830 R12 2.63804 -0.00066 -0.00204 -0.00091 -0.00295 2.63508 R13 2.62177 -0.00076 -0.00343 0.00023 -0.00318 2.61858 R14 2.57151 0.00152 0.00168 0.00185 0.00349 2.57501 R15 2.85888 0.00108 0.00349 0.00186 0.00540 2.86428 R16 2.92561 0.00012 0.00026 -0.00048 -0.00020 2.92541 R17 2.96037 -0.00098 -0.00572 -0.00117 -0.00682 2.95355 R18 2.95254 0.00000 -0.00040 -0.00030 -0.00065 2.95189 R19 2.94482 0.00014 0.00092 0.00087 0.00180 2.94662 R20 2.84784 0.00084 0.00516 0.00082 0.00598 2.85382 R21 2.07870 0.00000 0.00058 -0.00057 0.00001 2.07871 R22 2.08485 -0.00020 0.00017 -0.00038 -0.00021 2.08464 R23 2.79740 -0.00019 -0.00138 -0.00009 -0.00153 2.79587 R24 2.74611 0.00042 -0.00007 0.00067 0.00053 2.74664 R25 2.74020 0.00044 0.00095 0.00037 0.00132 2.74152 R26 2.89951 0.00008 0.00027 0.00048 0.00079 2.90029 R27 2.07260 -0.00023 -0.00048 -0.00046 -0.00094 2.07166 R28 2.09741 -0.00006 0.00028 -0.00044 -0.00016 2.09726 R29 2.06862 -0.00011 -0.00052 0.00004 -0.00048 2.06815 R30 2.07290 0.00000 0.00127 -0.00070 0.00057 2.07347 R31 2.07114 -0.00015 0.00004 -0.00045 -0.00040 2.07074 R32 2.09587 -0.00016 0.00014 -0.00056 -0.00041 2.09546 R33 2.07129 -0.00015 -0.00015 -0.00041 -0.00056 2.07074 R34 2.52369 -0.00018 -0.00033 0.00006 -0.00027 2.52342 R35 2.05747 -0.00019 -0.00043 -0.00035 -0.00078 2.05669 R36 2.85033 0.00038 0.00360 -0.00105 0.00255 2.85289 R37 2.05394 -0.00013 -0.00033 0.00019 -0.00014 2.05380 R38 2.92373 0.00036 -0.00087 0.00059 -0.00028 2.92345 R39 2.07325 0.00007 0.00121 -0.00066 0.00055 2.07380 R40 2.73176 -0.00168 -0.00316 -0.00280 -0.00596 2.72580 R41 2.06391 -0.00018 -0.00044 -0.00031 -0.00075 2.06316 R42 2.76265 -0.00116 -0.00303 -0.00153 -0.00455 2.75810 R43 2.56503 0.00015 0.00058 0.00022 0.00080 2.56583 R44 2.28963 -0.00056 -0.00078 -0.00044 -0.00123 2.28841 R45 2.85427 -0.00010 -0.00027 -0.00015 -0.00041 2.85386 R46 2.06911 -0.00019 -0.00042 -0.00044 -0.00086 2.06824 R47 2.06999 -0.00019 -0.00050 -0.00028 -0.00078 2.06921 R48 2.06057 -0.00003 0.00060 -0.00023 0.00036 2.06093 R49 2.59838 -0.00048 -0.00172 0.00014 -0.00159 2.59679 R50 2.27583 0.00011 0.00055 -0.00022 0.00034 2.27617 R51 2.85183 -0.00012 -0.00130 0.00041 -0.00089 2.85095 R52 2.06056 -0.00007 0.00013 -0.00002 0.00010 2.06067 R53 2.06952 -0.00016 -0.00035 -0.00045 -0.00080 2.06872 R54 2.06947 -0.00016 -0.00014 -0.00032 -0.00046 2.06901 A1 1.96512 0.00005 -0.00148 0.00014 -0.00133 1.96379 A2 1.88187 0.00005 0.00188 0.00119 0.00309 1.88495 A3 1.95381 -0.00022 -0.00642 -0.00079 -0.00719 1.94662 A4 1.91338 0.00003 0.00402 -0.00130 0.00276 1.91613 A5 1.89330 0.00007 0.00275 -0.00025 0.00248 1.89578 A6 1.85285 0.00003 -0.00059 0.00103 0.00042 1.85327 A7 2.16710 -0.00014 -0.00042 -0.00038 -0.00086 2.16624 A8 2.06311 0.00015 0.00136 0.00079 0.00218 2.06530 A9 2.04123 -0.00002 -0.00006 -0.00025 -0.00026 2.04097 A10 2.10484 0.00001 0.00003 -0.00014 -0.00010 2.10475 A11 2.09406 0.00005 -0.00078 0.00056 -0.00021 2.09385 A12 2.08401 -0.00006 0.00068 -0.00041 0.00027 2.08429 A13 2.11344 0.00005 0.00090 0.00065 0.00154 2.11498 A14 2.10662 -0.00008 -0.00154 0.00006 -0.00147 2.10515 A15 2.06172 0.00003 0.00052 -0.00067 -0.00013 2.06159 A16 2.05983 -0.00030 -0.00138 -0.00043 -0.00175 2.05808 A17 2.08865 -0.00065 -0.00216 -0.00695 -0.00913 2.07952 A18 2.12900 0.00097 0.00474 0.00732 0.01207 2.14108 A19 2.09865 -0.00004 0.00007 -0.00097 -0.00085 2.09780 A20 2.21046 0.00032 0.00108 0.00154 0.00249 2.21294 A21 1.97194 -0.00029 -0.00141 -0.00069 -0.00205 1.96989 A22 2.13236 0.00032 0.00123 0.00154 0.00278 2.13514 A23 2.23478 -0.00021 -0.00054 -0.00047 -0.00099 2.23379 A24 1.90492 -0.00011 0.00030 -0.00094 -0.00062 1.90430 A25 1.85226 0.00005 -0.00151 -0.00016 -0.00170 1.85056 A26 1.97048 -0.00002 0.00023 -0.00061 -0.00039 1.97010 A27 1.74160 0.00001 -0.00308 -0.00043 -0.00346 1.73814 A28 1.89896 0.00000 0.00120 -0.00031 0.00094 1.89990 A29 2.04708 0.00016 0.00430 0.00047 0.00476 2.05184 A30 1.94825 -0.00018 -0.00155 0.00091 -0.00065 1.94759 A31 1.85188 0.00006 0.00000 0.00084 0.00082 1.85270 A32 1.93249 0.00012 -0.00201 -0.00030 -0.00229 1.93020 A33 1.91677 -0.00003 0.00275 0.00041 0.00314 1.91992 A34 2.00192 -0.00013 0.00062 -0.00354 -0.00294 1.99898 A35 1.86882 0.00014 0.00564 0.00030 0.00596 1.87478 A36 1.89012 -0.00015 -0.00644 0.00236 -0.00408 1.88604 A37 1.96968 0.00004 -0.00395 -0.00039 -0.00428 1.96540 A38 1.88814 0.00012 0.00283 0.00043 0.00323 1.89137 A39 1.88743 -0.00006 -0.00034 -0.00061 -0.00098 1.88645 A40 1.86806 -0.00004 -0.00402 0.00109 -0.00295 1.86511 A41 1.93517 -0.00001 0.00408 -0.00051 0.00355 1.93871 A42 1.91452 -0.00005 0.00151 0.00004 0.00158 1.91610 A43 2.02828 -0.00037 -0.00642 -0.00102 -0.00741 2.02087 A44 1.97330 0.00001 -0.00110 -0.00164 -0.00257 1.97074 A45 1.98351 0.00018 -0.00118 -0.00086 -0.00187 1.98164 A46 1.93056 0.00013 0.00126 -0.00137 -0.00008 1.93048 A47 1.88227 -0.00014 0.00279 -0.00086 0.00192 1.88419 A48 1.97021 0.00005 -0.00046 -0.00021 -0.00070 1.96951 A49 1.90486 0.00000 -0.00016 0.00156 0.00139 1.90625 A50 1.92679 -0.00012 -0.00345 0.00047 -0.00300 1.92379 A51 1.84580 0.00007 0.00015 0.00056 0.00071 1.84651 A52 1.96446 -0.00001 -0.00147 -0.00021 -0.00156 1.96290 A53 1.90329 0.00012 0.00168 0.00046 0.00210 1.90539 A54 1.91424 -0.00001 0.00291 0.00007 0.00295 1.91719 A55 1.91728 -0.00004 0.00141 0.00016 0.00156 1.91885 A56 1.89141 0.00000 -0.00206 -0.00042 -0.00257 1.88884 A57 1.87083 -0.00006 -0.00255 -0.00005 -0.00257 1.86827 A58 1.91790 -0.00015 0.00042 -0.00118 -0.00076 1.91714 A59 1.98132 0.00000 -0.00068 0.00033 -0.00035 1.98097 A60 1.92065 -0.00005 0.00110 -0.00111 -0.00001 1.92065 A61 1.88370 0.00008 -0.00016 0.00070 0.00054 1.88424 A62 1.87840 0.00006 -0.00167 0.00104 -0.00063 1.87777 A63 1.87857 0.00007 0.00090 0.00032 0.00122 1.87979 A64 2.10437 -0.00021 -0.00092 -0.00038 -0.00131 2.10306 A65 2.07515 0.00030 0.00335 0.00054 0.00390 2.07904 A66 2.10360 -0.00009 -0.00236 -0.00018 -0.00253 2.10107 A67 2.11401 -0.00006 0.00115 -0.00032 0.00081 2.11481 A68 2.12690 -0.00026 -0.00436 0.00056 -0.00380 2.12310 A69 2.03823 0.00032 0.00390 -0.00037 0.00353 2.04176 A70 1.99984 0.00034 0.00043 0.00127 0.00176 2.00160 A71 1.88602 0.00000 -0.00333 0.00170 -0.00164 1.88438 A72 1.94219 -0.00009 0.00213 -0.00389 -0.00175 1.94044 A73 1.87517 -0.00030 -0.00265 -0.00311 -0.00575 1.86942 A74 1.88742 -0.00013 0.00208 0.00288 0.00499 1.89241 A75 1.86770 0.00018 0.00105 0.00115 0.00223 1.86993 A76 1.96810 -0.00031 -0.00236 -0.00134 -0.00371 1.96439 A77 1.95846 0.00015 0.00117 0.00038 0.00155 1.96001 A78 1.86096 0.00005 -0.00044 -0.00043 -0.00074 1.86022 A79 1.89740 -0.00006 -0.00159 -0.00100 -0.00256 1.89483 A80 1.94572 0.00037 0.00536 0.00182 0.00709 1.95281 A81 1.82858 -0.00018 -0.00191 0.00080 -0.00115 1.82743 A82 1.87747 0.00027 -0.00018 0.00017 0.00023 1.87771 A83 2.03853 0.00053 0.00597 0.00118 0.00715 2.04568 A84 2.16782 -0.00004 0.00195 -0.00021 0.00143 2.16925 A85 1.92545 -0.00017 -0.00133 -0.00052 -0.00217 1.92328 A86 2.18991 0.00020 -0.00048 0.00086 0.00007 2.18998 A87 1.92118 -0.00005 0.00122 -0.00164 -0.00043 1.92075 A88 1.91863 0.00010 0.00161 0.00098 0.00259 1.92122 A89 1.91100 0.00002 0.00005 -0.00013 -0.00008 1.91092 A90 1.87064 0.00007 0.00339 -0.00013 0.00326 1.87390 A91 1.92344 -0.00006 -0.00330 0.00054 -0.00276 1.92069 A92 1.91867 -0.00008 -0.00293 0.00038 -0.00255 1.91612 A93 2.05142 0.00114 0.00056 0.00809 0.00864 2.06006 A94 2.16364 0.00018 0.00206 0.00015 0.00199 2.16563 A95 1.91329 0.00004 -0.00010 0.00059 0.00026 1.91354 A96 2.20625 -0.00022 -0.00156 -0.00063 -0.00242 2.20383 A97 1.91084 -0.00011 -0.00158 -0.00022 -0.00179 1.90904 A98 1.92214 0.00024 0.00257 0.00100 0.00357 1.92571 A99 1.91655 0.00000 0.00135 -0.00050 0.00084 1.91739 A100 1.92091 -0.00009 -0.00227 0.00038 -0.00189 1.91902 A101 1.91990 -0.00004 -0.00312 -0.00015 -0.00328 1.91663 A102 1.87326 0.00000 0.00313 -0.00052 0.00261 1.87587 D1 3.10096 -0.00006 -0.00862 0.00119 -0.00744 3.09352 D2 -0.21001 -0.00006 -0.00189 0.00228 0.00035 -0.20966 D3 -1.06930 0.00004 -0.00318 0.00047 -0.00272 -1.07201 D4 1.90292 0.00004 0.00355 0.00155 0.00508 1.90800 D5 0.96239 -0.00001 -0.00636 0.00200 -0.00436 0.95803 D6 -2.34858 -0.00002 0.00037 0.00309 0.00344 -2.34514 D7 0.73213 0.00003 0.00551 -0.00044 0.00506 0.73719 D8 2.79561 0.00008 0.00001 0.00096 0.00096 2.79657 D9 -1.41512 0.00005 0.00318 0.00091 0.00409 -1.41103 D10 -1.36269 -0.00009 0.00127 -0.00115 0.00012 -1.36257 D11 0.70079 -0.00004 -0.00424 0.00025 -0.00398 0.69680 D12 2.77324 -0.00007 -0.00106 0.00020 -0.00085 2.77239 D13 2.90438 -0.00017 -0.00171 -0.00154 -0.00327 2.90111 D14 -1.31533 -0.00012 -0.00721 -0.00014 -0.00737 -1.32270 D15 0.75713 -0.00015 -0.00404 -0.00019 -0.00424 0.75289 D16 2.92380 0.00017 0.00910 0.00645 0.01554 2.93934 D17 -0.19273 0.00021 0.01140 0.00575 0.01717 -0.17556 D18 -0.05036 0.00015 0.00234 0.00529 0.00763 -0.04273 D19 3.11630 0.00019 0.00465 0.00458 0.00925 3.12555 D20 -2.80673 -0.00014 -0.01200 -0.00575 -0.01776 -2.82449 D21 0.15718 -0.00007 -0.00348 -0.00478 -0.00825 0.14893 D22 0.17774 -0.00016 -0.00582 -0.00476 -0.01060 0.16714 D23 -3.14153 -0.00008 0.00269 -0.00380 -0.00110 3.14055 D24 -0.06013 -0.00004 0.00037 -0.00104 -0.00062 -0.06076 D25 3.13959 0.00002 0.00216 -0.00166 0.00057 3.14016 D26 3.05654 -0.00008 -0.00194 -0.00032 -0.00225 3.05429 D27 -0.02692 -0.00002 -0.00015 -0.00094 -0.00105 -0.02797 D28 0.04736 -0.00002 0.00025 -0.00373 -0.00350 0.04386 D29 -2.98200 -0.00022 -0.01311 -0.00367 -0.01662 -2.99862 D30 3.13227 -0.00008 -0.00157 -0.00310 -0.00471 3.12756 D31 0.10291 -0.00028 -0.01494 -0.00304 -0.01783 0.08508 D32 0.07636 -0.00004 -0.00370 0.00407 0.00035 0.07671 D33 -2.98976 0.00007 0.00110 0.00632 0.00735 -2.98241 D34 3.10297 0.00005 0.00929 0.00302 0.01249 3.11546 D35 0.03685 0.00016 0.01410 0.00527 0.01949 0.05634 D36 -2.10045 -0.00026 -0.04808 -0.05512 -0.10320 -2.20365 D37 1.15797 -0.00038 -0.06149 -0.05449 -0.11598 1.04200 D38 -0.19503 0.00012 0.00670 0.00014 0.00684 -0.18819 D39 3.09445 0.00007 -0.00030 -0.00066 -0.00096 3.09348 D40 2.88081 0.00005 0.00261 -0.00172 0.00094 2.88175 D41 -0.11290 0.00000 -0.00439 -0.00252 -0.00687 -0.11977 D42 2.94948 -0.00020 -0.00723 -0.00352 -0.01075 2.93873 D43 -0.12130 -0.00011 -0.00277 -0.00140 -0.00421 -0.12551 D44 -0.57508 0.00017 0.00372 0.00412 0.00784 -0.56725 D45 1.50362 0.00019 0.00435 0.00329 0.00767 1.51130 D46 -2.70942 -0.00003 0.00092 0.00385 0.00477 -2.70465 D47 2.40747 0.00028 0.01140 0.00519 0.01663 2.42410 D48 -1.79700 0.00029 0.01203 0.00436 0.01646 -1.78054 D49 0.27314 0.00008 0.00860 0.00492 0.01356 0.28670 D50 0.99952 -0.00015 0.00260 -0.00095 0.00160 1.00113 D51 -1.18301 -0.00010 0.00308 0.00306 0.00610 -1.17691 D52 3.01366 0.00003 0.01058 0.00005 0.01060 3.02425 D53 -1.12558 -0.00015 0.00254 0.00004 0.00253 -1.12304 D54 2.97508 -0.00011 0.00302 0.00405 0.00703 2.98210 D55 0.88856 0.00003 0.01052 0.00104 0.01153 0.90008 D56 2.92603 -0.00002 -0.00005 -0.00135 -0.00140 2.92463 D57 0.74350 0.00002 0.00043 0.00266 0.00309 0.74659 D58 -1.34302 0.00016 0.00794 -0.00035 0.00759 -1.33543 D59 -1.77012 -0.00005 0.00200 0.00004 0.00199 -1.76813 D60 0.36217 -0.00002 0.00399 0.00042 0.00443 0.36660 D61 2.40598 -0.00003 0.00359 0.00067 0.00424 2.41022 D62 0.28132 0.00000 0.00104 -0.00073 0.00026 0.28158 D63 2.41361 0.00003 0.00304 -0.00035 0.00269 2.41631 D64 -1.82577 0.00001 0.00263 -0.00010 0.00250 -1.82326 D65 2.56760 0.00006 0.00658 0.00038 0.00688 2.57449 D66 -1.58329 0.00009 0.00858 0.00076 0.00932 -1.57397 D67 0.46052 0.00008 0.00817 0.00101 0.00913 0.46965 D68 1.80394 0.00014 -0.00510 -0.00460 -0.00970 1.79424 D69 -2.32949 -0.00006 -0.00809 -0.00665 -0.01473 -2.34422 D70 -0.33699 -0.00017 -0.01003 -0.00575 -0.01575 -0.35274 D71 -0.18509 0.00001 -0.00310 -0.00432 -0.00742 -0.19251 D72 1.96467 -0.00019 -0.00608 -0.00637 -0.01245 1.95222 D73 -2.32602 -0.00030 -0.00802 -0.00547 -0.01347 -2.33949 D74 -2.39273 0.00005 -0.00718 -0.00515 -0.01233 -2.40506 D75 -0.24297 -0.00015 -0.01017 -0.00720 -0.01736 -0.26033 D76 1.74952 -0.00026 -0.01211 -0.00630 -0.01837 1.73115 D77 -1.16598 0.00006 -0.00694 -0.00081 -0.00777 -1.17374 D78 3.04202 -0.00008 -0.00549 -0.00182 -0.00736 3.03467 D79 0.95448 0.00001 -0.00718 -0.00224 -0.00949 0.94499 D80 0.97315 0.00017 -0.00911 -0.00284 -0.01194 0.96120 D81 -1.10204 0.00003 -0.00765 -0.00385 -0.01153 -1.11357 D82 3.09360 0.00012 -0.00935 -0.00427 -0.01366 3.07994 D83 3.07074 -0.00001 -0.01287 -0.00184 -0.01471 3.05603 D84 0.99556 -0.00015 -0.01142 -0.00285 -0.01430 0.98126 D85 -1.09199 -0.00006 -0.01311 -0.00327 -0.01643 -1.10842 D86 -0.63607 0.00003 0.00529 0.00125 0.00650 -0.62957 D87 2.51729 0.00006 -0.00409 0.00273 -0.00139 2.51590 D88 -2.73103 -0.00005 0.00636 0.00287 0.00920 -2.72183 D89 0.42232 -0.00001 -0.00302 0.00435 0.00131 0.42363 D90 1.46640 -0.00003 0.00337 0.00306 0.00640 1.47280 D91 -1.66343 0.00000 -0.00601 0.00454 -0.00149 -1.66492 D92 2.26427 0.00000 0.00583 0.00350 0.00933 2.27360 D93 -1.67900 -0.00011 -0.00337 -0.00073 -0.00410 -1.68310 D94 0.09619 -0.00001 0.00833 0.00473 0.01306 0.10924 D95 2.43611 -0.00012 -0.00086 0.00050 -0.00038 2.43573 D96 -1.96331 0.00008 0.00987 0.00368 0.01353 -1.94977 D97 0.37662 -0.00003 0.00068 -0.00055 0.00010 0.37671 D98 -0.97884 -0.00012 -0.00772 -0.00474 -0.01246 -0.99130 D99 -3.06071 -0.00011 -0.00995 -0.00531 -0.01529 -3.07600 D100 1.18990 -0.00014 -0.01163 -0.00534 -0.01698 1.17291 D101 2.96900 0.00007 0.00149 -0.00014 0.00139 2.97039 D102 0.88713 0.00008 -0.00074 -0.00071 -0.00144 0.88569 D103 -1.14545 0.00005 -0.00242 -0.00073 -0.00313 -1.14858 D104 2.97191 0.00015 0.00463 0.00075 0.00539 2.97730 D105 -1.20011 0.00014 0.00427 0.00102 0.00530 -1.19481 D106 0.90645 0.00021 0.00576 0.00087 0.00664 0.91309 D107 -0.95030 -0.00021 -0.00689 -0.00343 -0.01033 -0.96064 D108 1.16086 -0.00022 -0.00725 -0.00316 -0.01042 1.15044 D109 -3.01576 -0.00016 -0.00576 -0.00332 -0.00909 -3.02485 D110 0.75177 0.00021 0.00411 0.00260 0.00669 0.75846 D111 -1.37260 0.00008 0.00194 0.00204 0.00395 -1.36865 D112 2.87191 0.00018 0.00538 0.00226 0.00763 2.87954 D113 2.81995 0.00011 0.00817 0.00168 0.00986 2.82981 D114 0.69558 -0.00001 0.00600 0.00113 0.00712 0.70270 D115 -1.34310 0.00009 0.00945 0.00134 0.01080 -1.33230 D116 -1.44160 0.00013 0.00630 0.00353 0.00983 -1.43177 D117 2.71722 0.00001 0.00413 0.00298 0.00709 2.72431 D118 0.67853 0.00011 0.00758 0.00319 0.01077 0.68931 D119 -0.06826 0.00007 -0.00482 -0.00258 -0.00742 -0.07568 D120 -3.11018 -0.00001 -0.01349 -0.00099 -0.01446 -3.12464 D121 3.06138 0.00003 0.00474 -0.00409 0.00061 3.06199 D122 0.01946 -0.00005 -0.00392 -0.00249 -0.00642 0.01304 D123 0.67873 0.00003 0.00266 0.00109 0.00380 0.68253 D124 -1.41085 0.00020 0.00809 0.00302 0.01115 -1.39970 D125 2.82665 0.00004 0.00764 0.00281 0.01043 2.83708 D126 -2.55768 0.00007 0.01048 -0.00038 0.01013 -2.54755 D127 1.63593 0.00024 0.01591 0.00155 0.01748 1.65340 D128 -0.40976 0.00008 0.01546 0.00134 0.01675 -0.39301 D129 -0.50150 -0.00007 0.00160 0.00236 0.00395 -0.49756 D130 -2.68488 0.00000 0.00286 0.00356 0.00647 -2.67840 D131 1.59124 0.00004 0.00319 0.00218 0.00544 1.59668 D132 1.59412 -0.00008 -0.00418 0.00310 -0.00110 1.59302 D133 -0.58926 -0.00001 -0.00292 0.00431 0.00143 -0.58783 D134 -2.59632 0.00004 -0.00259 0.00292 0.00040 -2.59593 D135 -2.67862 -0.00009 -0.00317 0.00429 0.00105 -2.67757 D136 1.42119 -0.00002 -0.00191 0.00550 0.00358 1.42476 D137 -0.58588 0.00002 -0.00158 0.00411 0.00255 -0.58333 D138 1.60201 0.00019 0.02608 0.06052 0.08655 1.68857 D139 -2.47012 0.00046 0.02970 0.06154 0.09123 -2.37889 D140 -0.45478 0.00013 0.02818 0.05993 0.08816 -0.36663 D141 0.29603 0.00020 0.00876 0.00471 0.01347 0.30951 D142 -1.85888 0.00032 0.00864 0.00553 0.01418 -1.84470 D143 2.37516 0.00031 0.00895 0.00533 0.01434 2.38950 D144 -0.00456 0.00009 0.00809 -0.01702 -0.00894 -0.01349 D145 3.13406 0.00024 0.00421 0.02751 0.03172 -3.11740 D146 -0.99330 -0.00016 -0.00186 -0.02541 -0.02727 -1.02057 D147 1.06341 -0.00004 0.00400 -0.02597 -0.02196 1.04145 D148 -3.11030 -0.00006 0.00142 -0.02496 -0.02353 -3.13383 D149 2.14527 -0.00001 -0.00582 0.01981 0.01399 2.15926 D150 -2.08120 0.00011 0.00004 0.01926 0.01930 -2.06191 D151 0.02827 0.00009 -0.00254 0.02027 0.01773 0.04600 D152 0.03706 0.00039 0.01056 0.03050 0.04108 0.07814 D153 -3.10066 0.00007 0.01461 0.00315 0.01774 -3.08292 D154 -3.12403 0.00017 0.00236 0.02500 0.02736 -3.09667 D155 -1.00967 0.00014 0.00016 0.02597 0.02612 -0.98355 D156 1.04957 0.00028 0.00637 0.02563 0.03200 1.08157 D157 0.02156 -0.00016 0.00655 -0.00319 0.00337 0.02492 D158 2.13591 -0.00019 0.00435 -0.00222 0.00213 2.13805 D159 -2.08803 -0.00004 0.01056 -0.00255 0.00801 -2.08002 Item Value Threshold Converged? Maximum Force 0.001682 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.236041 0.001800 NO RMS Displacement 0.035989 0.001200 NO Predicted change in Energy=-2.198090D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050575 0.025015 -0.095709 2 6 0 0.118675 -0.140440 1.409621 3 6 0 1.315144 -0.246525 2.136968 4 6 0 1.310254 -0.155192 3.530639 5 6 0 0.133240 0.114842 4.233832 6 6 0 -1.046103 0.237586 3.506843 7 6 0 -1.050416 0.003729 2.141032 8 6 0 -2.466759 0.140073 1.618765 9 6 0 -2.354976 0.895812 0.272341 10 6 0 -1.403441 0.046132 -0.624314 11 1 0 -1.403289 0.513526 -1.623549 12 7 0 -1.875668 -1.352324 -0.725644 13 6 0 -3.165757 -1.629783 -0.116360 14 6 0 -3.157324 -1.239425 1.367913 15 1 0 -2.645390 -2.009362 1.953462 16 1 0 -4.196091 -1.205454 1.719668 17 1 0 -3.357290 -2.705506 -0.205534 18 1 0 -4.006272 -1.128813 -0.640067 19 6 0 -1.736014 -1.900285 -2.061649 20 1 0 -1.939368 -2.976915 -2.045255 21 1 0 -2.416163 -1.435132 -2.803687 22 1 0 -0.709179 -1.762662 -2.418606 23 6 0 -1.900096 2.318104 0.497728 24 6 0 -2.308005 2.997817 1.572307 25 6 0 -3.305991 2.406499 2.538490 26 6 0 -3.115617 0.897455 2.821022 27 1 0 -4.080138 0.472811 3.106254 28 8 0 -2.252557 0.664556 3.974750 29 1 0 -4.307962 2.530563 2.108411 30 8 0 -3.293387 3.111148 3.797031 31 6 0 -4.230599 4.076927 3.977224 32 8 0 -5.057925 4.387667 3.149319 33 6 0 -4.052284 4.731179 5.326615 34 1 0 -4.129039 3.981424 6.120237 35 1 0 -3.056646 5.181365 5.397476 36 1 0 -4.815025 5.498761 5.462428 37 1 0 -2.004776 4.027113 1.744910 38 1 0 -1.237736 2.783879 -0.229493 39 1 0 -3.335815 0.926146 -0.224693 40 8 0 0.203071 0.367372 5.603422 41 6 0 -0.586976 -0.384052 6.439792 42 8 0 -1.278807 -1.299277 6.072981 43 6 0 -0.424891 0.098897 7.859837 44 1 0 -1.017914 -0.529035 8.525512 45 1 0 0.628735 0.065533 8.155082 46 1 0 -0.755753 1.139588 7.938802 47 1 0 2.235090 -0.238495 4.093562 48 1 0 2.259022 -0.376229 1.613678 49 1 0 0.555978 0.967187 -0.357565 50 1 0 0.599572 -0.770251 -0.613120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515926 0.000000 3 C 2.580255 1.404217 0.000000 4 C 3.843133 2.432857 1.396669 0.000000 5 C 4.331261 2.835762 2.433993 1.397411 0.000000 6 C 3.771773 2.428570 2.772437 2.388986 1.390837 7 C 2.493119 1.386550 2.378764 2.743907 2.406906 8 C 3.047890 2.609003 3.836768 4.243615 3.687710 9 C 2.584652 2.913104 4.272184 5.015479 4.742841 10 C 1.547266 2.547261 3.886005 4.966720 5.095850 11 H 2.164869 3.456033 4.702026 5.863118 6.068672 12 N 2.450366 3.163135 4.427033 5.449695 5.548395 13 C 3.617123 3.915898 5.202823 5.959001 5.731602 14 C 3.745880 3.455673 4.645457 5.080570 4.568954 15 H 3.950446 3.380634 4.339021 4.644626 4.175298 16 H 4.779521 4.455063 5.609581 5.890882 5.177577 17 H 4.368221 4.612008 5.776292 6.499927 6.312379 18 H 4.252723 4.710975 6.066945 6.827018 6.514378 19 C 3.280793 4.311223 5.447281 6.602937 6.869347 20 H 4.095386 4.921108 5.961365 7.043632 7.299424 21 H 3.943345 5.084643 6.304404 7.459766 7.643856 22 H 3.028014 4.239371 5.210548 6.485028 6.963448 23 C 3.068476 3.309294 4.427437 5.061827 4.790333 24 C 4.145205 3.970378 4.896101 5.183467 4.621140 25 C 4.886410 4.414700 5.343654 5.371809 4.467011 26 C 4.392408 3.678304 4.626907 4.604341 3.628166 27 H 5.245558 4.569975 5.528655 5.443419 4.376314 28 O 4.720389 3.584780 4.115338 3.682777 2.461978 29 H 5.489332 5.217057 6.271552 6.387517 5.484287 30 O 5.988299 5.283438 5.938715 5.650969 4.572791 31 C 7.164861 6.579890 7.268703 6.986510 5.899751 32 O 7.460544 7.094187 7.944595 7.831773 6.810389 33 C 8.269403 7.514813 7.985028 7.473885 6.326402 34 H 8.471147 7.564571 7.961226 7.307771 6.056072 35 H 8.149715 7.369346 7.694508 7.143790 6.099106 36 H 9.193957 8.518640 9.035816 8.556753 7.414942 37 H 4.860981 4.689345 5.425823 5.627604 5.106046 38 H 3.047781 3.616378 4.615266 5.410082 5.378160 39 H 3.506610 3.967630 5.346403 6.071060 5.707101 40 O 5.711441 4.225276 3.691866 2.407354 1.394427 41 C 6.579254 5.085264 4.706513 3.480664 2.373577 42 O 6.447771 5.004277 4.830017 3.804690 2.715894 43 C 7.970084 6.477502 5.991517 4.670893 3.668744 44 H 8.704832 7.216561 6.807090 5.523484 4.489795 45 H 8.271123 6.767853 6.065166 4.679601 3.952740 46 H 8.151430 6.710685 6.314365 5.037533 3.945531 47 H 4.731970 3.419411 2.162088 1.085884 2.135953 48 H 2.821390 2.162943 1.086996 2.150293 3.409590 49 H 1.100767 2.130967 2.876130 4.116649 4.688936 50 H 1.096157 2.172420 2.889519 4.249013 4.949121 6 7 8 9 10 6 C 0.000000 7 C 1.385694 0.000000 8 C 2.364871 1.515711 0.000000 9 C 3.550833 2.447385 1.548061 0.000000 10 C 4.151000 2.788110 2.484124 1.559283 0.000000 11 H 5.150209 3.815295 3.432642 2.155516 1.103144 12 N 4.596732 3.276851 2.841283 2.505957 1.479508 13 C 4.594301 3.498406 2.575198 2.680873 2.484445 14 C 3.348708 2.565581 1.562953 2.530470 2.949191 15 H 3.165358 2.575201 2.182660 3.369057 3.523127 16 H 3.898562 3.396313 2.193448 3.146391 3.854816 17 H 5.271160 4.262393 3.495488 3.768619 3.400649 18 H 5.275084 4.213579 3.013718 2.767376 2.855778 19 C 6.004547 4.664530 4.271124 3.694426 2.442351 20 H 6.477402 5.215311 4.839297 4.532328 3.383062 21 H 6.670670 5.327835 4.694881 3.859921 2.823015 22 H 6.263023 4.901722 4.796859 4.125206 2.640686 23 C 3.756679 2.962893 2.514289 1.510176 2.582150 24 C 3.599125 3.296898 2.862526 2.471951 3.788907 25 C 3.278565 3.319472 2.585902 2.884794 4.381136 26 C 2.277865 2.350785 1.562071 2.659766 3.940385 27 H 3.069393 3.214173 2.219534 3.344574 4.611279 28 O 1.362635 2.290057 2.423145 3.711038 4.717503 29 H 4.225291 4.122810 3.056833 3.139701 4.698556 30 O 3.659488 4.174842 3.775638 4.267525 5.702149 31 C 5.010271 5.484169 4.916531 5.231025 6.739012 32 O 5.783227 6.024590 5.205650 5.270293 6.815019 33 C 5.704478 6.442665 6.110670 6.567845 8.023689 34 H 5.509142 6.413583 6.146739 6.845889 8.270693 35 H 5.661954 6.437181 6.327815 6.717538 8.084903 36 H 6.760846 7.443072 7.000259 7.360434 8.855421 37 H 4.287653 4.153953 3.916429 3.477951 4.671513 38 H 4.525543 3.658375 3.451994 2.250525 2.771028 39 H 4.431846 3.416219 2.184377 1.100003 2.160599 40 O 2.443956 3.700218 4.801786 5.936605 6.439625 41 C 3.033054 4.341024 5.201019 6.542273 7.124132 42 O 3.000194 4.148519 4.829389 6.294759 6.832234 43 C 4.399284 5.753701 6.566727 7.869588 8.540560 44 H 5.076962 6.406753 7.088725 8.481319 9.175989 45 H 4.943765 6.244371 7.232640 8.469328 9.011543 46 H 4.532126 5.915331 6.623401 7.835277 8.656910 47 H 3.367064 3.829569 5.326849 6.079235 5.964753 48 H 3.858069 3.372662 4.753904 4.970539 4.312846 49 H 4.246485 3.122777 3.704988 2.979183 2.181472 50 H 4.549514 3.302553 3.900306 3.505590 2.163023 11 12 13 14 15 11 H 0.000000 12 N 2.123857 0.000000 13 C 3.157797 1.453458 0.000000 14 C 3.885655 2.457309 1.534769 0.000000 15 H 4.550031 2.863875 2.167724 1.094416 0.000000 16 H 4.683132 3.374238 2.147706 1.097234 1.762272 17 H 4.023811 2.072877 1.096275 2.159888 2.377537 18 H 3.231104 2.144003 1.109822 2.182872 3.058392 19 C 2.475706 1.450750 2.429298 3.770776 4.118250 20 H 3.556458 2.093974 2.653193 4.018955 4.174251 21 H 2.493172 2.148779 2.796696 4.241446 4.797161 22 H 2.508971 2.096472 3.369387 4.539264 4.787980 23 C 2.828981 3.869015 4.191039 3.872191 4.626185 24 C 4.147735 4.938746 5.000201 4.326354 5.032986 25 C 4.952392 5.179685 4.833163 3.832117 4.503164 26 C 4.778460 4.379248 3.875261 2.584477 3.069749 27 H 5.434907 4.782703 3.955026 2.608672 3.090083 28 O 5.664364 5.128699 4.778609 3.352514 3.374872 29 H 5.141312 5.387461 4.854144 4.010626 4.837260 30 O 6.301015 6.510537 6.148767 4.984638 5.480718 31 C 7.215273 7.559063 7.103369 6.018641 6.606922 32 O 7.151615 7.621653 7.103144 6.200795 6.940633 33 C 8.550471 8.853050 8.418654 7.219446 7.667620 34 H 8.911916 8.966194 8.444447 7.126436 7.446660 35 H 8.591688 9.031965 8.763904 7.581165 7.983540 36 H 9.311476 9.688623 9.201037 8.057058 8.566917 37 H 4.904446 5.921034 6.067344 5.404342 6.073953 38 H 2.669326 4.214415 4.817725 4.735346 5.451784 39 H 2.421097 2.752164 2.563869 2.694058 3.719980 40 O 7.404786 6.880086 6.932066 5.640354 5.204306 41 C 8.154108 7.344505 7.154375 5.749984 5.196716 42 O 7.908118 6.824981 6.479024 5.066565 4.397978 43 C 9.542735 8.827304 8.609321 7.169546 6.652867 44 H 10.209745 9.327242 8.972560 7.504196 6.930504 45 H 9.997572 9.335398 9.256836 7.880535 7.313356 46 H 9.604676 9.084958 8.852297 7.389441 7.022172 47 H 6.818262 6.431462 6.987723 6.124472 5.615611 48 H 4.968282 4.849831 5.830322 5.490202 5.180331 49 H 2.376394 3.380609 4.544639 4.651346 4.944638 50 H 2.584667 2.545248 3.894005 4.273042 4.318856 16 17 18 19 20 16 H 0.000000 17 H 2.580726 0.000000 18 H 2.368597 1.759533 0.000000 19 C 4.564332 2.592697 2.787496 0.000000 20 H 4.733447 2.338533 3.108396 1.095789 0.000000 21 H 4.866378 3.041376 2.702504 1.108869 1.783156 22 H 5.440068 3.577587 3.799445 1.095786 1.768379 23 C 4.379519 5.277751 4.196640 4.936815 5.874141 24 C 4.610213 6.065444 4.980741 6.125701 6.994288 25 C 3.809062 5.802146 4.805419 6.494189 7.201356 26 C 2.608185 4.711664 4.108304 5.794060 6.330478 27 H 2.180055 4.646736 4.074994 6.150913 6.559082 28 O 3.515630 5.482019 5.252449 6.579008 7.042646 29 H 3.757853 5.802978 4.586522 6.605811 7.293524 30 O 4.874768 7.061025 6.178455 7.865367 8.545770 31 C 5.744676 8.016205 6.962000 8.855395 9.553883 32 O 5.836922 8.028718 6.774731 8.816327 9.536565 33 C 6.947975 9.294729 8.363188 10.194502 10.873067 34 H 6.802441 9.237208 8.475335 10.356850 10.949356 35 H 7.457617 9.679197 8.784763 10.369782 11.099553 36 H 7.703105 10.077737 9.045400 10.992631 11.682114 37 H 5.672940 7.138745 6.023095 7.049551 7.964046 38 H 5.335342 5.884423 4.810668 5.054351 6.080791 39 H 3.010702 3.631766 2.201114 3.731285 4.527515 40 O 6.075356 7.474137 7.677128 8.225304 8.618385 41 C 5.998332 7.564664 7.897509 8.711702 8.974850 42 O 5.241249 6.761459 7.247975 8.169606 8.316043 43 C 7.322907 9.028503 9.304941 10.205472 10.481656 44 H 7.541742 9.297359 9.659082 10.699719 10.889551 45 H 8.143028 9.667831 10.013211 10.669493 10.949819 46 H 7.484168 9.374591 9.450318 10.498131 10.864066 47 H 6.923184 7.472823 7.883813 7.511181 7.912656 48 H 6.509019 6.346497 6.700721 5.638359 6.146368 49 H 5.622937 5.368934 5.028633 4.047162 4.962961 50 H 5.350672 4.423584 4.619858 2.971561 3.656035 21 22 23 24 25 21 H 0.000000 22 H 1.780269 0.000000 23 C 5.025181 5.155186 0.000000 24 C 6.229932 6.414498 1.335335 0.000000 25 C 6.639938 6.978405 2.479730 1.509682 0.000000 26 C 6.129237 6.349871 2.982186 2.573528 1.547024 27 H 6.429344 6.847246 3.868087 3.445156 2.158891 28 O 7.098075 7.010592 3.866282 3.349465 2.491372 29 H 6.590474 7.202563 2.904696 2.122631 1.097409 30 O 8.062733 8.310613 3.668185 2.435820 1.442434 31 C 8.925006 9.349216 4.542202 3.262587 2.390646 32 O 8.736256 9.366960 4.613666 3.461316 2.714298 33 C 10.334510 10.645880 5.811454 4.487971 3.706040 34 H 10.578726 10.844437 6.272753 4.996731 3.998339 35 H 10.556861 10.715468 5.791667 4.467692 3.991974 36 H 11.052695 11.475928 6.577358 5.260505 4.515383 37 H 7.120048 7.248098 2.118285 1.086826 2.224705 38 H 5.080868 5.073719 1.088356 2.106592 3.475892 39 H 3.615606 4.352260 2.126200 2.928723 3.134886 40 O 8.988264 8.349980 5.856346 5.429055 5.085800 41 C 9.481170 8.965863 6.658383 6.171823 5.513654 42 O 8.950267 8.523277 6.674945 6.307165 5.507711 43 C 10.955782 10.449527 7.829545 7.175158 6.476303 44 H 11.451064 11.017753 8.563281 7.902537 7.049617 45 H 11.472490 10.813658 8.372822 7.781752 7.246261 46 H 11.170819 10.756445 7.620237 6.811370 6.105092 47 H 8.404650 7.307540 6.046982 6.121288 6.333863 48 H 6.518569 5.195356 5.079670 5.678348 6.290328 49 H 4.537430 3.646997 2.930666 4.006278 5.037217 50 H 3.786199 2.440796 4.125562 5.237216 5.939512 26 27 28 29 30 26 C 0.000000 27 H 1.091778 0.000000 28 O 1.459522 2.032511 0.000000 29 H 2.143956 2.298247 3.345130 0.000000 30 O 2.425826 2.838480 2.664718 2.053747 0.000000 31 C 3.562167 3.710914 3.944228 2.426868 1.357780 32 O 4.007733 4.035346 4.734235 2.257159 2.272141 33 C 4.674696 4.802549 4.648008 3.907034 2.353732 34 H 4.628468 4.625673 4.373318 4.269867 2.617820 35 H 4.999348 5.335514 4.803360 4.405734 2.627407 36 H 5.571089 5.599267 5.670006 4.507409 3.284757 37 H 3.490952 4.335140 4.042322 2.770642 2.590504 38 H 4.048540 4.954543 4.816332 3.867332 4.532737 39 H 3.053799 3.443071 4.344790 2.993760 4.577149 40 O 4.363076 4.959117 2.961588 6.102780 4.797559 41 C 4.596932 4.903965 3.154389 6.411052 5.150269 42 O 4.332983 4.448508 3.034370 6.289776 5.356335 43 C 5.767787 6.008094 4.330616 7.353241 5.814492 44 H 6.243112 6.304702 4.863994 7.833566 6.386489 45 H 6.569967 6.915925 5.112323 8.185939 6.606922 46 H 5.640856 5.903358 4.263776 6.967529 5.242223 47 H 5.616032 6.431395 4.579148 7.376995 6.470865 48 H 5.653910 6.567618 5.197330 7.198576 6.910722 49 H 4.856839 5.808272 5.171887 5.673015 6.055976 50 H 5.327026 6.105623 5.589443 6.510453 7.047682 31 32 33 34 35 31 C 0.000000 32 O 1.210973 0.000000 33 C 1.510197 2.422794 0.000000 34 H 2.147543 3.139142 1.094468 0.000000 35 H 2.148269 3.112761 1.094981 1.764162 0.000000 36 H 2.137521 2.577596 1.090596 1.790419 1.787975 37 H 3.152776 3.379953 4.185284 4.863956 3.972401 38 H 5.322187 5.346247 6.525642 7.079041 6.381157 39 H 5.327679 5.131447 6.768206 7.086753 7.056459 40 O 6.005227 7.061407 6.101433 5.665302 5.817448 41 C 6.264229 7.320239 6.277987 5.630783 6.177343 42 O 6.481423 7.427709 6.679494 6.000988 6.753942 43 C 6.736677 7.877025 6.405719 5.641005 6.230636 44 H 7.226559 8.330612 6.863687 5.984036 6.822734 45 H 7.560351 8.722190 7.188909 6.489315 6.881726 46 H 6.032960 7.210953 5.530838 4.770982 5.299849 47 H 7.774416 8.687982 8.108585 7.900460 7.686192 48 H 8.217794 8.865135 8.927715 8.950170 8.570899 49 H 7.167440 7.450760 8.228828 8.543824 7.995677 50 H 8.239961 8.530377 9.337342 9.501383 9.215038 36 37 38 39 40 36 H 0.000000 37 H 4.887043 0.000000 38 H 7.250210 2.456064 0.000000 39 H 7.445818 3.907300 2.802344 0.000000 40 O 7.178602 5.758160 6.475981 6.841262 0.000000 41 C 7.310207 6.596245 7.412061 7.327216 1.374164 42 O 7.687062 6.901424 7.509663 6.988883 2.279071 43 C 7.360664 7.437691 8.561957 8.632349 2.357504 44 H 7.754667 8.228544 9.363431 9.168223 3.291347 45 H 8.148918 7.982468 9.009674 9.310153 2.604471 46 H 6.450775 6.947097 8.346080 8.564165 2.640012 47 H 9.192063 6.456628 6.315384 7.144138 2.603047 48 H 9.968477 6.130793 5.060720 6.031417 4.549498 49 H 9.124426 4.510101 2.556204 3.894277 6.001474 50 H 10.272812 5.946229 4.019292 4.303012 6.332203 41 42 43 44 45 41 C 0.000000 42 O 1.204498 0.000000 43 C 1.508655 2.424236 0.000000 44 H 2.134703 2.583844 1.090458 0.000000 45 H 2.149954 3.136330 1.094719 1.789464 0.000000 46 H 2.144061 3.114953 1.094871 1.788088 1.765553 47 H 3.672878 4.170231 4.623220 5.505328 4.378214 48 H 5.602779 5.766596 6.814957 7.650824 6.755957 49 H 7.023977 7.060823 8.321162 9.144664 8.560575 50 H 7.162445 6.965065 8.578808 9.283806 8.807994 46 47 48 49 50 46 H 0.000000 47 H 5.062620 0.000000 48 H 7.168944 2.483821 0.000000 49 H 8.401195 4.907711 2.931029 0.000000 50 H 8.866779 5.011042 2.804935 1.756673 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.908232 -0.726126 1.489504 2 6 0 1.616943 -1.415794 1.095850 3 6 0 1.107221 -2.557455 1.735083 4 6 0 -0.194944 -2.993255 1.479877 5 6 0 -1.048546 -2.270648 0.642046 6 6 0 -0.544482 -1.130106 0.026001 7 6 0 0.790243 -0.789204 0.175811 8 6 0 1.081945 0.448207 -0.649479 9 6 0 2.002186 1.336519 0.222617 10 6 0 3.249749 0.465438 0.563451 11 1 0 3.963798 1.121212 1.089779 12 7 0 3.875145 -0.072065 -0.664928 13 6 0 3.321965 0.410620 -1.919339 14 6 0 1.815754 0.124778 -1.991024 15 1 0 1.646969 -0.925348 -2.248885 16 1 0 1.390359 0.727718 -2.803073 17 1 0 3.828486 -0.115666 -2.736822 18 1 0 3.516124 1.490102 -2.088827 19 6 0 5.324888 -0.040783 -0.620870 20 1 0 5.734974 -0.597297 -1.471091 21 1 0 5.746083 0.984613 -0.648239 22 1 0 5.683330 -0.523930 0.295011 23 6 0 1.252912 1.856788 1.426170 24 6 0 -0.037766 2.185683 1.330794 25 6 0 -0.759553 2.141333 0.005578 26 6 0 -0.377928 0.945167 -0.898210 27 1 0 -0.547661 1.227834 -1.939012 28 8 0 -1.251862 -0.203028 -0.678919 29 1 0 -0.509579 3.056030 -0.546824 30 8 0 -2.189972 2.134387 0.191233 31 6 0 -2.834162 3.325820 0.095994 32 8 0 -2.284624 4.383191 -0.119480 33 6 0 -4.311516 3.141434 0.349220 34 1 0 -4.729679 2.430484 -0.370189 35 1 0 -4.472526 2.726806 1.349791 36 1 0 -4.818380 4.103158 0.262181 37 1 0 -0.590927 2.576471 2.180787 38 1 0 1.779767 1.963839 2.372469 39 1 0 2.353342 2.200757 -0.360298 40 8 0 -2.388558 -2.645528 0.551170 41 6 0 -2.908225 -2.887480 -0.697723 42 8 0 -2.260396 -2.871519 -1.713045 43 6 0 -4.380619 -3.195679 -0.583225 44 1 0 -4.778756 -3.431712 -1.570582 45 1 0 -4.541022 -4.039336 0.095688 46 1 0 -4.909907 -2.332727 -0.166199 47 1 0 -0.589048 -3.876812 1.972984 48 1 0 1.719167 -3.095857 2.454254 49 1 0 2.802980 -0.373543 2.526950 50 1 0 3.753618 -1.423894 1.488226 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2371507 0.1772838 0.1216890 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2651.8090257250 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 3.15D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.003621 -0.001567 -0.005375 Ang= -0.76 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) = -1244.93252606 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 0.000239573 0.000181612 0.000468128 2 6 -0.000306330 0.000012035 -0.000945120 3 6 0.000418692 0.000060796 -0.000277782 4 6 0.000799614 -0.000199617 0.000091739 5 6 -0.000736392 0.000112735 0.000832812 6 6 0.000568240 0.000243935 0.000292010 7 6 -0.000197170 -0.000499181 -0.000134701 8 6 0.000151986 0.000571139 -0.000014548 9 6 -0.000341238 0.000522638 0.000333929 10 6 0.000481339 0.001288601 -0.000022736 11 1 0.000120046 -0.000224305 0.000017891 12 7 0.000247009 -0.000502369 0.000272729 13 6 -0.000889301 0.000090247 0.000289389 14 6 -0.000230396 -0.000452904 -0.000081700 15 1 0.000135801 -0.000108315 -0.000090382 16 1 0.000141772 0.000100211 0.000066267 17 1 0.000107060 -0.000054505 0.000003271 18 1 0.000139059 -0.000072595 -0.000099549 19 6 -0.000142830 -0.000132045 -0.000571735 20 1 -0.000043421 0.000024214 0.000088407 21 1 0.000061529 -0.000008763 0.000093228 22 1 0.000022026 0.000103355 0.000052914 23 6 -0.000028077 -0.000495195 0.000024035 24 6 -0.000018870 0.000024131 0.000395827 25 6 -0.000176891 0.000795386 0.000042334 26 6 0.000470708 -0.000721881 0.000150159 27 1 -0.000197683 0.000131749 -0.000043703 28 8 -0.001104654 -0.000032558 -0.000188087 29 1 0.000113435 -0.000055580 0.000008506 30 8 -0.000107049 -0.000959234 -0.000225378 31 6 0.003175794 0.003777628 -0.001829161 32 8 -0.001376201 -0.001388628 0.000650213 33 6 -0.001462165 -0.000801829 0.000798747 34 1 0.000197232 0.000040698 0.000366217 35 1 0.000066053 -0.000357784 -0.000362362 36 1 -0.000079204 -0.000166282 -0.000027958 37 1 -0.000187697 0.000066391 0.000177102 38 1 -0.000034346 -0.000142423 -0.000156634 39 1 0.000074453 -0.000323183 -0.000008935 40 8 -0.000781045 0.000257038 -0.000680394 41 6 0.001743740 -0.001511071 0.000442029 42 8 -0.000355421 0.000621916 -0.000191654 43 6 -0.000671075 0.000297386 0.000267893 44 1 -0.000034647 -0.000015409 -0.000091008 45 1 0.000062914 0.000140973 -0.000235996 46 1 0.000116831 0.000155062 0.000114489 47 1 -0.000026512 -0.000019067 0.000090094 48 1 0.000134785 0.000038404 0.000079684 49 1 -0.000165209 -0.000185009 0.000024008 50 1 -0.000095866 -0.000228548 -0.000254530 ------------------------------------------------------------------- Cartesian Forces: Max 0.003777628 RMS 0.000619284 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 0.001186996 RMS 0.000248054 Search for a local minimum. Step number 8 out of a maximum of 300 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 7 8 DE= -9.81D-05 DEPred=-2.20D-04 R= 4.46D-01 Trust test= 4.46D-01 RLast= 2.63D-01 DXMaxT set to 5.86D-01 ITU= 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00182 0.00437 0.00569 0.00584 0.00594 Eigenvalues --- 0.00786 0.00900 0.00956 0.01275 0.01288 Eigenvalues --- 0.01512 0.01684 0.01786 0.01868 0.01960 Eigenvalues --- 0.02099 0.02145 0.02225 0.02383 0.02521 Eigenvalues --- 0.02754 0.02800 0.02824 0.02831 0.02872 Eigenvalues --- 0.03032 0.03517 0.03722 0.03918 0.04103 Eigenvalues --- 0.04272 0.04523 0.04650 0.04783 0.04951 Eigenvalues --- 0.05003 0.05379 0.05492 0.05707 0.05792 Eigenvalues --- 0.06150 0.06535 0.07062 0.07090 0.07103 Eigenvalues --- 0.07323 0.07367 0.07396 0.07410 0.07533 Eigenvalues --- 0.07991 0.08252 0.08503 0.09163 0.09300 Eigenvalues --- 0.09383 0.09473 0.10162 0.11133 0.12779 Eigenvalues --- 0.14722 0.15338 0.15828 0.15975 0.15986 Eigenvalues --- 0.15995 0.15999 0.16000 0.16000 0.16008 Eigenvalues --- 0.16012 0.16035 0.16091 0.16285 0.16684 Eigenvalues --- 0.16753 0.17141 0.18826 0.19547 0.20868 Eigenvalues --- 0.21849 0.22467 0.23559 0.24044 0.24155 Eigenvalues --- 0.24600 0.24855 0.24984 0.25002 0.25016 Eigenvalues --- 0.25039 0.25648 0.25926 0.26844 0.26929 Eigenvalues --- 0.27223 0.28079 0.28872 0.29794 0.30471 Eigenvalues --- 0.30838 0.30867 0.31129 0.31630 0.31798 Eigenvalues --- 0.31812 0.31909 0.31974 0.31988 0.32036 Eigenvalues --- 0.32046 0.32052 0.32073 0.32096 0.32129 Eigenvalues --- 0.32159 0.32161 0.32192 0.32196 0.32204 Eigenvalues --- 0.32237 0.32808 0.33259 0.33296 0.33359 Eigenvalues --- 0.33561 0.34983 0.36082 0.37347 0.37998 Eigenvalues --- 0.41461 0.45755 0.47150 0.50295 0.51621 Eigenvalues --- 0.52049 0.52146 0.53834 0.54695 0.55509 Eigenvalues --- 0.56198 0.60060 0.99657 0.99868 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.45966500D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.38660 1.43666 -0.91959 -0.05760 0.15393 Iteration 1 RMS(Cart)= 0.01289762 RMS(Int)= 0.00014921 Iteration 2 RMS(Cart)= 0.00026053 RMS(Int)= 0.00001848 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86469 -0.00031 0.00040 -0.00034 0.00006 2.86474 R2 2.92391 -0.00011 -0.00002 0.00047 0.00045 2.92436 R3 2.08015 -0.00024 0.00070 -0.00102 -0.00032 2.07983 R4 2.07144 0.00024 -0.00068 0.00081 0.00013 2.07157 R5 2.65359 0.00065 -0.00017 0.00003 -0.00015 2.65344 R6 2.62020 0.00045 -0.00034 0.00024 -0.00009 2.62011 R7 2.63932 0.00050 -0.00056 0.00079 0.00023 2.63955 R8 2.05413 0.00007 -0.00023 0.00028 0.00006 2.05418 R9 2.64072 0.00083 -0.00043 0.00068 0.00025 2.64097 R10 2.05202 0.00003 -0.00017 0.00020 0.00003 2.05205 R11 2.62830 0.00015 -0.00084 0.00138 0.00055 2.62885 R12 2.63508 -0.00037 0.00033 -0.00110 -0.00078 2.63431 R13 2.61858 0.00044 -0.00030 0.00000 -0.00029 2.61829 R14 2.57501 0.00058 -0.00055 0.00180 0.00126 2.57627 R15 2.86428 0.00015 -0.00052 0.00149 0.00097 2.86524 R16 2.92541 -0.00012 0.00032 -0.00059 -0.00026 2.92515 R17 2.95355 0.00043 0.00152 -0.00286 -0.00132 2.95224 R18 2.95189 -0.00009 0.00054 -0.00108 -0.00054 2.95135 R19 2.94662 0.00010 -0.00055 0.00076 0.00019 2.94681 R20 2.85382 -0.00037 0.00047 0.00005 0.00051 2.85433 R21 2.07871 -0.00007 -0.00031 0.00041 0.00010 2.07881 R22 2.08464 -0.00011 -0.00014 0.00002 -0.00012 2.08452 R23 2.79587 0.00065 0.00126 -0.00112 0.00011 2.79598 R24 2.74664 0.00041 -0.00019 0.00088 0.00067 2.74731 R25 2.74152 0.00031 0.00008 0.00045 0.00053 2.74205 R26 2.90029 -0.00015 -0.00042 0.00045 0.00003 2.90032 R27 2.07166 0.00003 -0.00007 0.00000 -0.00007 2.07159 R28 2.09726 -0.00009 -0.00019 0.00017 -0.00002 2.09724 R29 2.06815 0.00009 -0.00046 0.00059 0.00013 2.06828 R30 2.07347 -0.00011 0.00017 -0.00013 0.00004 2.07351 R31 2.07074 -0.00002 0.00003 -0.00008 -0.00005 2.07069 R32 2.09546 -0.00010 0.00019 -0.00038 -0.00019 2.09527 R33 2.07074 0.00002 -0.00014 0.00014 0.00000 2.07074 R34 2.52342 0.00019 -0.00016 0.00019 0.00003 2.52345 R35 2.05669 0.00002 -0.00004 -0.00004 -0.00008 2.05662 R36 2.85289 -0.00053 0.00094 -0.00110 -0.00016 2.85273 R37 2.05380 0.00004 -0.00034 0.00040 0.00006 2.05386 R38 2.92345 0.00068 -0.00041 0.00140 0.00099 2.92444 R39 2.07380 -0.00011 0.00022 -0.00016 0.00006 2.07387 R40 2.72580 -0.00048 0.00115 -0.00280 -0.00165 2.72415 R41 2.06316 0.00011 -0.00035 0.00046 0.00011 2.06327 R42 2.75810 -0.00041 0.00036 -0.00168 -0.00132 2.75678 R43 2.56583 0.00037 -0.00011 0.00047 0.00037 2.56620 R44 2.28841 0.00014 0.00010 -0.00026 -0.00016 2.28825 R45 2.85386 -0.00002 -0.00002 -0.00006 -0.00007 2.85378 R46 2.06824 0.00022 -0.00008 0.00019 0.00011 2.06835 R47 2.06921 -0.00011 -0.00022 0.00009 -0.00013 2.06908 R48 2.06093 -0.00007 -0.00004 0.00010 0.00005 2.06098 R49 2.59679 -0.00012 -0.00025 -0.00011 -0.00036 2.59643 R50 2.27617 -0.00021 0.00011 -0.00010 0.00001 2.27618 R51 2.85095 0.00018 -0.00047 0.00058 0.00011 2.85105 R52 2.06067 -0.00002 -0.00020 0.00026 0.00006 2.06073 R53 2.06872 -0.00001 -0.00012 0.00002 -0.00009 2.06863 R54 2.06901 0.00012 -0.00015 0.00028 0.00013 2.06914 A1 1.96379 -0.00001 -0.00064 0.00097 0.00032 1.96411 A2 1.88495 0.00006 0.00045 -0.00008 0.00037 1.88532 A3 1.94662 0.00012 -0.00024 -0.00067 -0.00089 1.94573 A4 1.91613 -0.00011 0.00154 -0.00160 -0.00004 1.91609 A5 1.89578 -0.00011 -0.00086 0.00092 0.00002 1.89580 A6 1.85327 0.00006 -0.00014 0.00038 0.00023 1.85350 A7 2.16624 0.00004 0.00032 -0.00045 -0.00014 2.16610 A8 2.06530 0.00001 -0.00028 0.00077 0.00050 2.06579 A9 2.04097 -0.00006 0.00008 -0.00030 -0.00023 2.04074 A10 2.10475 -0.00009 0.00007 -0.00011 -0.00003 2.10471 A11 2.09385 0.00018 -0.00029 0.00058 0.00029 2.09414 A12 2.08429 -0.00010 0.00021 -0.00048 -0.00027 2.08401 A13 2.11498 0.00000 -0.00029 0.00066 0.00038 2.11536 A14 2.10515 0.00009 -0.00018 0.00002 -0.00016 2.10500 A15 2.06159 -0.00009 0.00041 -0.00063 -0.00023 2.06136 A16 2.05808 0.00000 0.00015 -0.00051 -0.00036 2.05772 A17 2.07952 -0.00035 0.00323 -0.00500 -0.00181 2.07771 A18 2.14108 0.00033 -0.00314 0.00542 0.00225 2.14333 A19 2.09780 0.00000 0.00035 -0.00056 -0.00020 2.09760 A20 2.21294 0.00023 -0.00053 0.00128 0.00071 2.21366 A21 1.96989 -0.00024 0.00022 -0.00082 -0.00058 1.96931 A22 2.13514 0.00014 -0.00056 0.00144 0.00089 2.13602 A23 2.23379 -0.00004 0.00017 -0.00060 -0.00044 2.23336 A24 1.90430 -0.00011 0.00051 -0.00085 -0.00036 1.90394 A25 1.85056 -0.00003 -0.00158 0.00223 0.00065 1.85121 A26 1.97010 -0.00005 0.00009 -0.00063 -0.00055 1.96955 A27 1.73814 0.00011 -0.00062 0.00029 -0.00032 1.73782 A28 1.89990 0.00009 0.00173 -0.00195 -0.00021 1.89969 A29 2.05184 -0.00010 -0.00034 0.00087 0.00053 2.05236 A30 1.94759 -0.00003 0.00038 -0.00047 -0.00011 1.94749 A31 1.85270 0.00000 -0.00059 0.00081 0.00019 1.85289 A32 1.93020 0.00015 -0.00051 0.00075 0.00026 1.93047 A33 1.91992 -0.00004 0.00092 -0.00093 -0.00003 1.91989 A34 1.99898 -0.00016 0.00122 -0.00217 -0.00096 1.99802 A35 1.87478 -0.00002 0.00025 0.00040 0.00066 1.87544 A36 1.88604 0.00007 -0.00119 0.00109 -0.00010 1.88594 A37 1.96540 0.00020 -0.00192 0.00249 0.00057 1.96597 A38 1.89137 -0.00007 -0.00090 0.00155 0.00062 1.89199 A39 1.88645 -0.00004 0.00022 -0.00021 0.00003 1.88649 A40 1.86511 0.00008 -0.00124 0.00142 0.00018 1.86529 A41 1.93871 -0.00015 0.00276 -0.00347 -0.00072 1.93799 A42 1.91610 -0.00001 0.00107 -0.00176 -0.00068 1.91543 A43 2.02087 0.00008 0.00143 -0.00333 -0.00191 2.01896 A44 1.97074 -0.00004 0.00135 -0.00255 -0.00118 1.96956 A45 1.98164 -0.00008 0.00001 -0.00074 -0.00072 1.98092 A46 1.93048 -0.00015 0.00065 -0.00114 -0.00050 1.92997 A47 1.88419 -0.00001 0.00056 -0.00060 -0.00005 1.88414 A48 1.96951 -0.00005 0.00068 -0.00107 -0.00038 1.96913 A49 1.90625 0.00006 0.00005 0.00000 0.00005 1.90631 A50 1.92379 0.00016 -0.00122 0.00163 0.00040 1.92419 A51 1.84651 -0.00001 -0.00073 0.00126 0.00053 1.84704 A52 1.96290 0.00004 0.00175 -0.00293 -0.00116 1.96174 A53 1.90539 0.00004 -0.00038 0.00098 0.00060 1.90599 A54 1.91719 -0.00011 0.00114 -0.00103 0.00010 1.91730 A55 1.91885 -0.00005 -0.00180 0.00218 0.00037 1.91922 A56 1.88884 0.00003 -0.00018 0.00037 0.00018 1.88902 A57 1.86827 0.00005 -0.00063 0.00059 -0.00004 1.86822 A58 1.91714 -0.00009 0.00091 -0.00138 -0.00047 1.91667 A59 1.98097 -0.00002 -0.00009 -0.00006 -0.00015 1.98082 A60 1.92065 -0.00011 0.00015 -0.00030 -0.00016 1.92049 A61 1.88424 0.00007 -0.00029 0.00056 0.00026 1.88450 A62 1.87777 0.00013 -0.00055 0.00077 0.00023 1.87799 A63 1.87979 0.00004 -0.00018 0.00051 0.00033 1.88012 A64 2.10306 0.00012 -0.00005 0.00010 0.00005 2.10311 A65 2.07904 -0.00027 0.00033 -0.00029 0.00003 2.07907 A66 2.10107 0.00015 -0.00026 0.00020 -0.00008 2.10100 A67 2.11481 -0.00020 -0.00013 0.00018 0.00004 2.11486 A68 2.12310 0.00035 -0.00056 0.00043 -0.00013 2.12297 A69 2.04176 -0.00016 0.00069 -0.00050 0.00018 2.04195 A70 2.00160 0.00012 -0.00086 0.00182 0.00096 2.00256 A71 1.88438 0.00009 -0.00043 0.00014 -0.00029 1.88409 A72 1.94044 -0.00035 0.00203 -0.00277 -0.00075 1.93969 A73 1.86942 -0.00020 0.00073 -0.00249 -0.00177 1.86765 A74 1.89241 0.00026 -0.00146 0.00256 0.00110 1.89351 A75 1.86993 0.00009 -0.00001 0.00067 0.00069 1.87061 A76 1.96439 -0.00013 0.00030 -0.00080 -0.00048 1.96390 A77 1.96001 0.00007 0.00008 0.00028 0.00036 1.96037 A78 1.86022 0.00013 0.00029 -0.00061 -0.00031 1.85991 A79 1.89483 -0.00002 0.00085 -0.00222 -0.00137 1.89347 A80 1.95281 0.00005 -0.00076 0.00251 0.00173 1.95454 A81 1.82743 -0.00009 -0.00089 0.00109 0.00021 1.82763 A82 1.87771 0.00009 -0.00051 0.00039 -0.00007 1.87763 A83 2.04568 -0.00006 0.00046 0.00038 0.00084 2.04653 A84 2.16925 -0.00012 0.00025 0.00008 0.00024 2.16949 A85 1.92328 0.00008 0.00037 -0.00029 -0.00002 1.92326 A86 2.18998 0.00011 -0.00015 0.00069 0.00044 2.19042 A87 1.92075 0.00057 0.00108 -0.00034 0.00073 1.92148 A88 1.92122 -0.00078 -0.00051 -0.00043 -0.00095 1.92028 A89 1.91092 -0.00003 0.00002 0.00004 0.00006 1.91098 A90 1.87390 -0.00005 0.00028 -0.00010 0.00017 1.87407 A91 1.92069 -0.00009 -0.00049 0.00022 -0.00027 1.92042 A92 1.91612 0.00039 -0.00036 0.00061 0.00025 1.91637 A93 2.06006 0.00070 -0.00392 0.00638 0.00246 2.06253 A94 2.16563 -0.00020 0.00013 0.00006 0.00012 2.16575 A95 1.91354 0.00002 -0.00022 0.00048 0.00018 1.91373 A96 2.20383 0.00019 0.00034 -0.00041 -0.00014 2.20369 A97 1.90904 -0.00007 -0.00021 -0.00008 -0.00029 1.90876 A98 1.92571 -0.00031 -0.00029 -0.00004 -0.00033 1.92538 A99 1.91739 0.00024 0.00039 0.00045 0.00084 1.91823 A100 1.91902 0.00022 -0.00026 0.00040 0.00014 1.91915 A101 1.91663 0.00002 -0.00004 -0.00033 -0.00037 1.91626 A102 1.87587 -0.00010 0.00043 -0.00041 0.00001 1.87588 D1 3.09352 0.00015 -0.00344 0.00582 0.00237 3.09589 D2 -0.20966 0.00009 -0.00270 0.00598 0.00326 -0.20640 D3 -1.07201 0.00005 -0.00159 0.00438 0.00277 -1.06924 D4 1.90800 -0.00001 -0.00086 0.00453 0.00366 1.91166 D5 0.95803 0.00022 -0.00163 0.00442 0.00277 0.96080 D6 -2.34514 0.00016 -0.00089 0.00457 0.00366 -2.34149 D7 0.73719 -0.00008 0.00349 -0.00590 -0.00242 0.73477 D8 2.79657 0.00009 0.00020 -0.00165 -0.00146 2.79511 D9 -1.41103 0.00001 0.00110 -0.00300 -0.00191 -1.41293 D10 -1.36257 -0.00008 0.00227 -0.00533 -0.00307 -1.36564 D11 0.69680 0.00009 -0.00102 -0.00109 -0.00211 0.69469 D12 2.77239 0.00001 -0.00012 -0.00244 -0.00255 2.76984 D13 2.90111 -0.00002 0.00211 -0.00542 -0.00333 2.89778 D14 -1.32270 0.00015 -0.00118 -0.00118 -0.00237 -1.32507 D15 0.75289 0.00006 -0.00028 -0.00253 -0.00282 0.75008 D16 2.93934 -0.00006 -0.00114 0.00395 0.00280 2.94214 D17 -0.17556 -0.00001 -0.00120 0.00469 0.00350 -0.17206 D18 -0.04273 -0.00001 -0.00184 0.00370 0.00186 -0.04087 D19 3.12555 0.00004 -0.00190 0.00445 0.00256 3.12811 D20 -2.82449 0.00007 0.00125 -0.00527 -0.00403 -2.82852 D21 0.14893 -0.00004 0.00208 -0.00535 -0.00327 0.14565 D22 0.16714 0.00002 0.00195 -0.00514 -0.00321 0.16393 D23 3.14055 -0.00008 0.00278 -0.00523 -0.00245 3.13810 D24 -0.06076 0.00001 -0.00031 0.00065 0.00036 -0.06040 D25 3.14016 0.00003 0.00069 -0.00032 0.00039 3.14056 D26 3.05429 -0.00003 -0.00026 -0.00008 -0.00033 3.05396 D27 -0.02797 -0.00002 0.00074 -0.00105 -0.00030 -0.02827 D28 0.04386 -0.00001 0.00232 -0.00356 -0.00124 0.04262 D29 -2.99862 0.00008 0.00067 -0.00295 -0.00221 -3.00084 D30 3.12756 -0.00001 0.00133 -0.00258 -0.00127 3.12629 D31 0.08508 0.00008 -0.00032 -0.00198 -0.00224 0.08284 D32 0.07671 0.00001 -0.00215 0.00201 -0.00014 0.07656 D33 -2.98241 0.00008 -0.00266 0.00361 0.00094 -2.98147 D34 3.11546 -0.00013 -0.00019 0.00074 0.00061 3.11607 D35 0.05634 -0.00006 -0.00070 0.00234 0.00169 0.05803 D36 -2.20365 0.00042 0.02080 -0.02626 -0.00545 -2.20910 D37 1.04200 0.00054 0.01894 -0.02524 -0.00630 1.03569 D38 -0.18819 -0.00003 0.00004 0.00235 0.00240 -0.18579 D39 3.09348 0.00006 -0.00064 0.00245 0.00180 3.09529 D40 2.88175 -0.00007 0.00044 0.00105 0.00152 2.88327 D41 -0.11977 0.00001 -0.00024 0.00115 0.00092 -0.11885 D42 2.93873 -0.00009 0.00063 -0.00511 -0.00449 2.93425 D43 -0.12551 -0.00003 0.00014 -0.00361 -0.00348 -0.12899 D44 -0.56725 0.00001 -0.00182 0.00355 0.00174 -0.56551 D45 1.51130 0.00008 -0.00067 0.00225 0.00159 1.51289 D46 -2.70465 0.00008 -0.00055 0.00160 0.00105 -2.70360 D47 2.42410 -0.00006 -0.00116 0.00366 0.00252 2.42662 D48 -1.78054 0.00000 -0.00001 0.00235 0.00237 -1.77817 D49 0.28670 0.00001 0.00012 0.00171 0.00183 0.28853 D50 1.00113 -0.00013 0.00296 -0.00353 -0.00058 1.00055 D51 -1.17691 -0.00002 0.00217 -0.00185 0.00031 -1.17660 D52 3.02425 -0.00017 0.00337 -0.00308 0.00029 3.02454 D53 -1.12304 -0.00010 0.00282 -0.00299 -0.00018 -1.12323 D54 2.98210 0.00000 0.00203 -0.00132 0.00071 2.98281 D55 0.90008 -0.00015 0.00323 -0.00255 0.00068 0.90077 D56 2.92463 -0.00006 0.00100 -0.00126 -0.00028 2.92435 D57 0.74659 0.00004 0.00021 0.00042 0.00061 0.74721 D58 -1.33543 -0.00010 0.00141 -0.00081 0.00059 -1.33484 D59 -1.76813 -0.00005 0.00309 -0.00643 -0.00335 -1.77148 D60 0.36660 -0.00006 0.00170 -0.00493 -0.00324 0.36336 D61 2.41022 -0.00004 0.00137 -0.00424 -0.00288 2.40733 D62 0.28158 -0.00006 0.00230 -0.00532 -0.00302 0.27856 D63 2.41631 -0.00006 0.00091 -0.00382 -0.00290 2.41341 D64 -1.82326 -0.00005 0.00058 -0.00313 -0.00254 -1.82581 D65 2.57449 -0.00014 0.00358 -0.00613 -0.00257 2.57192 D66 -1.57397 -0.00015 0.00219 -0.00463 -0.00245 -1.57642 D67 0.46965 -0.00013 0.00186 -0.00394 -0.00210 0.46755 D68 1.79424 -0.00002 -0.00063 -0.00156 -0.00218 1.79206 D69 -2.34422 -0.00010 0.00079 -0.00487 -0.00408 -2.34830 D70 -0.35274 -0.00009 -0.00007 -0.00378 -0.00383 -0.35657 D71 -0.19251 -0.00002 0.00180 -0.00478 -0.00297 -0.19548 D72 1.95222 -0.00009 0.00321 -0.00810 -0.00487 1.94735 D73 -2.33949 -0.00009 0.00236 -0.00700 -0.00462 -2.34411 D74 -2.40506 -0.00003 -0.00072 -0.00232 -0.00303 -2.40809 D75 -0.26033 -0.00010 0.00070 -0.00564 -0.00493 -0.26526 D76 1.73115 -0.00009 -0.00016 -0.00455 -0.00469 1.72646 D77 -1.17374 0.00004 -0.00415 0.00545 0.00130 -1.17244 D78 3.03467 -0.00004 -0.00107 0.00120 0.00010 3.03477 D79 0.94499 0.00001 -0.00319 0.00444 0.00122 0.94622 D80 0.96120 0.00013 -0.00446 0.00562 0.00117 0.96237 D81 -1.11357 0.00005 -0.00138 0.00137 -0.00003 -1.11360 D82 3.07994 0.00011 -0.00350 0.00461 0.00109 3.08103 D83 3.05603 0.00010 -0.00501 0.00592 0.00091 3.05695 D84 0.98126 0.00002 -0.00193 0.00167 -0.00029 0.98097 D85 -1.10842 0.00008 -0.00405 0.00490 0.00084 -1.10758 D86 -0.62957 -0.00014 -0.00187 0.00382 0.00195 -0.62762 D87 2.51590 -0.00002 -0.00149 0.00194 0.00043 2.51633 D88 -2.72183 -0.00014 -0.00156 0.00371 0.00217 -2.71966 D89 0.42363 -0.00002 -0.00119 0.00184 0.00066 0.42429 D90 1.47280 -0.00006 -0.00182 0.00382 0.00201 1.47481 D91 -1.66492 0.00006 -0.00144 0.00194 0.00050 -1.66442 D92 2.27360 0.00014 -0.00107 0.00167 0.00059 2.27419 D93 -1.68310 0.00005 0.00190 -0.00562 -0.00372 -1.68682 D94 0.10924 0.00001 -0.00063 0.00094 0.00033 0.10957 D95 2.43573 -0.00008 0.00234 -0.00634 -0.00398 2.43175 D96 -1.94977 0.00001 -0.00143 0.00242 0.00098 -1.94880 D97 0.37671 -0.00007 0.00155 -0.00487 -0.00333 0.37338 D98 -0.99130 -0.00001 0.00492 -0.00849 -0.00355 -0.99485 D99 -3.07600 0.00000 0.00416 -0.00745 -0.00329 -3.07929 D100 1.17291 0.00004 0.00432 -0.00801 -0.00369 1.16923 D101 2.97039 0.00006 0.00132 -0.00032 0.00101 2.97139 D102 0.88569 0.00007 0.00055 0.00072 0.00126 0.88695 D103 -1.14858 0.00011 0.00071 0.00015 0.00086 -1.14772 D104 2.97730 0.00001 -0.00108 0.00281 0.00174 2.97904 D105 -1.19481 0.00002 -0.00086 0.00248 0.00163 -1.19317 D106 0.91309 -0.00002 -0.00105 0.00288 0.00184 0.91493 D107 -0.96064 0.00000 0.00250 -0.00552 -0.00304 -0.96367 D108 1.15044 0.00000 0.00271 -0.00585 -0.00314 1.14730 D109 -3.02485 -0.00004 0.00252 -0.00545 -0.00293 -3.02778 D110 0.75846 0.00004 -0.00537 0.01045 0.00508 0.76354 D111 -1.36865 0.00000 -0.00480 0.00965 0.00485 -1.36380 D112 2.87954 -0.00005 -0.00294 0.00753 0.00459 2.88413 D113 2.82981 -0.00002 -0.00428 0.00903 0.00475 2.83456 D114 0.70270 -0.00006 -0.00371 0.00823 0.00452 0.70722 D115 -1.33230 -0.00011 -0.00185 0.00611 0.00426 -1.32803 D116 -1.43177 0.00009 -0.00583 0.01148 0.00565 -1.42612 D117 2.72431 0.00005 -0.00526 0.01067 0.00542 2.72972 D118 0.68931 0.00001 -0.00339 0.00856 0.00516 0.69447 D119 -0.07568 0.00002 0.00113 -0.00262 -0.00149 -0.07718 D120 -3.12464 0.00012 0.00128 -0.00407 -0.00276 -3.12740 D121 3.06199 -0.00009 0.00078 -0.00072 0.00004 3.06203 D122 0.01304 0.00001 0.00094 -0.00217 -0.00123 0.01181 D123 0.68253 -0.00002 0.00108 -0.00216 -0.00108 0.68146 D124 -1.39970 0.00009 0.00102 -0.00024 0.00077 -1.39893 D125 2.83708 0.00013 0.00011 0.00043 0.00053 2.83761 D126 -2.54755 -0.00009 0.00083 -0.00073 0.00012 -2.54743 D127 1.65340 0.00002 0.00077 0.00119 0.00196 1.65537 D128 -0.39301 0.00007 -0.00014 0.00186 0.00173 -0.39128 D129 -0.49756 -0.00004 -0.00241 0.00554 0.00312 -0.49444 D130 -2.67840 -0.00003 -0.00337 0.00737 0.00401 -2.67440 D131 1.59668 0.00006 -0.00237 0.00598 0.00361 1.60030 D132 1.59302 0.00000 -0.00299 0.00508 0.00210 1.59511 D133 -0.58783 0.00002 -0.00395 0.00692 0.00299 -0.58484 D134 -2.59593 0.00011 -0.00294 0.00552 0.00259 -2.59333 D135 -2.67757 0.00013 -0.00330 0.00585 0.00253 -2.67504 D136 1.42476 0.00015 -0.00426 0.00768 0.00342 1.42818 D137 -0.58333 0.00024 -0.00325 0.00629 0.00303 -0.58031 D138 1.68857 0.00029 -0.02768 0.04576 0.01807 1.70663 D139 -2.37889 0.00039 -0.02843 0.04801 0.01958 -2.35931 D140 -0.36663 0.00033 -0.02832 0.04672 0.01842 -0.34821 D141 0.30951 0.00007 -0.00003 0.00464 0.00462 0.31413 D142 -1.84470 0.00012 -0.00013 0.00448 0.00435 -1.84035 D143 2.38950 0.00017 -0.00024 0.00521 0.00498 2.39448 D144 -0.01349 0.00093 0.01302 0.01000 0.02301 0.00952 D145 -3.11740 -0.00107 -0.01657 -0.00353 -0.02010 -3.13750 D146 -1.02057 0.00119 0.01626 0.00663 0.02289 -0.99768 D147 1.04145 0.00099 0.01692 0.00604 0.02296 1.06442 D148 -3.13383 0.00096 0.01617 0.00655 0.02272 -3.11111 D149 2.15926 -0.00083 -0.01377 -0.00708 -0.02085 2.13840 D150 -2.06191 -0.00102 -0.01311 -0.00767 -0.02077 -2.08268 D151 0.04600 -0.00106 -0.01386 -0.00716 -0.02102 0.02498 D152 0.07814 -0.00018 -0.01650 0.01081 -0.00570 0.07244 D153 -3.08292 0.00049 0.00199 0.01815 0.02015 -3.06276 D154 -3.09667 -0.00029 -0.01480 0.00462 -0.01018 -3.10685 D155 -0.98355 -0.00027 -0.01544 0.00504 -0.01040 -0.99395 D156 1.08157 -0.00042 -0.01487 0.00480 -0.01007 1.07150 D157 0.02492 0.00040 0.00422 0.01216 0.01638 0.04130 D158 2.13805 0.00043 0.00358 0.01259 0.01616 2.15420 D159 -2.08002 0.00027 0.00415 0.01234 0.01649 -2.06353 Item Value Threshold Converged? Maximum Force 0.001187 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.083222 0.001800 NO RMS Displacement 0.012962 0.001200 NO Predicted change in Energy=-1.694247D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052955 0.018221 -0.097559 2 6 0 0.121147 -0.143077 1.408249 3 6 0 1.317668 -0.248499 2.135458 4 6 0 1.312871 -0.156553 3.529211 5 6 0 0.135920 0.113034 4.232941 6 6 0 -1.043593 0.236217 3.505745 7 6 0 -1.047443 0.003344 2.139918 8 6 0 -2.463889 0.142533 1.617197 9 6 0 -2.351127 0.895716 0.269581 10 6 0 -1.401268 0.042989 -0.626131 11 1 0 -1.400464 0.508729 -1.626070 12 7 0 -1.877644 -1.354236 -0.725865 13 6 0 -3.169352 -1.624455 -0.115904 14 6 0 -3.156883 -1.235383 1.368693 15 1 0 -2.644829 -2.006450 1.952777 16 1 0 -4.194754 -1.199793 1.722995 17 1 0 -3.367347 -2.698909 -0.205796 18 1 0 -4.006803 -1.117556 -0.638787 19 6 0 -1.743594 -1.901084 -2.063204 20 1 0 -1.951321 -2.976858 -2.047202 21 1 0 -2.423838 -1.432225 -2.802668 22 1 0 -0.717062 -1.767137 -2.422426 23 6 0 -1.892434 2.317543 0.491978 24 6 0 -2.296021 2.999610 1.566716 25 6 0 -3.294190 2.412672 2.535246 26 6 0 -3.110548 0.902425 2.818683 27 1 0 -4.078027 0.483205 3.102127 28 8 0 -2.250844 0.663909 3.972887 29 1 0 -4.296364 2.539249 2.106287 30 8 0 -3.276543 3.119096 3.791728 31 6 0 -4.223323 4.073864 3.981777 32 8 0 -5.077981 4.358053 3.172429 33 6 0 -4.054632 4.712287 5.339914 34 1 0 -4.103093 3.948973 6.122849 35 1 0 -3.072213 5.190601 5.409921 36 1 0 -4.838747 5.454722 5.492944 37 1 0 -1.987910 4.027655 1.738321 38 1 0 -1.229813 2.780433 -0.236785 39 1 0 -3.332280 0.927676 -0.226851 40 8 0 0.208441 0.363099 5.602426 41 6 0 -0.584183 -0.382843 6.440949 42 8 0 -1.287111 -1.290145 6.075543 43 6 0 -0.437173 0.117833 7.856550 44 1 0 -1.040511 -0.499519 8.522905 45 1 0 0.612752 0.084173 8.164487 46 1 0 -0.764996 1.160673 7.919094 47 1 0 2.237926 -0.239004 4.091927 48 1 0 2.261775 -0.377511 1.612347 49 1 0 0.561770 0.957412 -0.362780 50 1 0 0.598844 -0.781159 -0.612059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515957 0.000000 3 C 2.580118 1.404141 0.000000 4 C 3.843357 2.432872 1.396790 0.000000 5 C 4.332333 2.836318 2.434475 1.397543 0.000000 6 C 3.772763 2.428986 2.772758 2.389088 1.391129 7 C 2.493472 1.386500 2.378486 2.743498 2.406891 8 C 3.048007 2.609146 3.836883 4.243720 3.688088 9 C 2.585420 2.913381 4.272093 5.015708 4.744071 10 C 1.547503 2.547758 3.886381 4.967216 5.096905 11 H 2.165495 3.456478 4.702205 5.863591 6.070013 12 N 2.450636 3.164888 4.429430 5.451559 5.549512 13 C 3.616902 3.917257 5.205308 5.960865 5.732028 14 C 3.744927 3.455457 4.645803 5.080395 4.567790 15 H 3.947304 3.379245 4.338795 4.644421 4.174198 16 H 4.779226 4.454516 5.609089 5.889371 5.174754 17 H 4.369550 4.615952 5.782330 6.505250 6.315243 18 H 4.250241 4.709558 6.066440 6.826028 6.512315 19 C 3.282541 4.314954 5.452626 6.607607 6.872459 20 H 4.097405 4.926011 5.968658 7.050209 7.303712 21 H 3.944098 5.086322 6.307549 7.462106 7.644605 22 H 3.030748 4.244318 5.217346 6.491270 6.968252 23 C 3.069034 3.308883 4.426099 5.061611 4.792586 24 C 4.144416 3.967908 4.892079 5.180429 4.621192 25 C 4.885533 4.412086 5.339560 5.367857 4.464992 26 C 4.392497 3.677805 4.626069 4.603576 3.628059 27 H 5.245876 4.571052 5.530223 5.445500 4.378712 28 O 4.721539 3.585378 4.116177 3.683758 2.463277 29 H 5.488998 5.215030 6.268154 6.384009 5.482182 30 O 5.985611 5.278924 5.932175 5.644600 4.569024 31 C 7.167690 6.578758 7.265968 6.982169 5.895274 32 O 7.473518 7.099538 7.949840 7.832748 6.806588 33 C 8.274819 7.514631 7.983705 7.469560 6.319750 34 H 8.450859 7.537674 7.931123 7.274267 6.021247 35 H 8.176340 7.393176 7.718613 7.166456 6.120383 36 H 9.205325 8.521773 9.038854 8.554825 7.407330 37 H 4.859130 4.685304 5.419415 5.622280 5.104707 38 H 3.048720 3.616371 4.614285 5.410531 5.381328 39 H 3.507655 3.968151 5.346580 6.071324 5.708047 40 O 5.712526 4.225513 3.691111 2.405832 1.394016 41 C 6.581709 5.087539 4.708751 3.482562 2.374814 42 O 6.450953 5.008253 4.836752 3.811659 2.718292 43 C 7.969818 6.477684 5.995378 4.675875 3.668651 44 H 8.704949 7.217676 6.813479 5.531096 4.490323 45 H 8.281252 6.777911 6.079207 4.694028 3.960461 46 H 8.138856 6.698964 6.306639 5.032265 3.936612 47 H 4.732025 3.419369 2.162113 1.085898 2.135941 48 H 2.821218 2.163077 1.087027 2.150258 3.409899 49 H 1.100597 2.131142 2.875204 4.117361 4.692012 50 H 1.096227 2.171863 2.889514 4.248539 4.948526 6 7 8 9 10 6 C 0.000000 7 C 1.385542 0.000000 8 C 2.364874 1.516222 0.000000 9 C 3.552089 2.448281 1.547924 0.000000 10 C 4.151827 2.788870 2.484269 1.559383 0.000000 11 H 5.151421 3.816111 3.432747 2.155693 1.103083 12 N 4.596923 3.277952 2.841468 2.505470 1.479567 13 C 4.593178 3.498708 2.573628 2.677564 2.483308 14 C 3.346430 2.564951 1.562257 2.529599 2.948854 15 H 3.163103 2.574089 2.182540 3.367785 3.520996 16 H 3.894886 3.395133 2.192926 3.146828 3.855705 17 H 5.271653 4.264563 3.494758 3.765636 3.400022 18 H 5.271666 4.211346 3.009630 2.760373 2.852338 19 C 6.005934 4.666659 4.270895 3.692299 2.441677 20 H 6.479432 5.218293 4.839540 4.530360 3.382525 21 H 6.669696 5.327709 4.692193 3.855297 2.821209 22 H 6.266040 4.904971 4.797582 4.124058 2.640335 23 C 3.759686 2.963989 2.514627 1.510447 2.581668 24 C 3.600660 3.296228 2.862450 2.472239 3.788241 25 C 3.277806 3.317984 2.585681 2.885093 4.380965 26 C 2.277759 2.350632 1.561785 2.659828 3.940433 27 H 3.071108 3.215673 2.219576 3.343003 4.610720 28 O 1.363304 2.290042 2.422084 3.711908 4.717869 29 H 4.224093 4.121581 3.056374 3.139847 4.698830 30 O 3.657710 4.171962 3.774774 4.266771 5.700576 31 C 5.006478 5.481586 4.913472 5.233177 6.741273 32 O 5.777276 6.022857 5.198349 5.277313 6.824006 33 C 5.697871 6.438734 6.105058 6.570876 8.027227 34 H 5.476708 6.385039 6.121836 6.830264 8.252594 35 H 5.682175 6.457573 6.343328 6.737143 8.107028 36 H 6.751662 7.438701 6.991474 7.365887 8.862629 37 H 4.288417 4.152208 3.916044 3.478241 4.670369 38 H 4.529265 3.659809 3.452349 2.250758 2.770305 39 H 4.432660 3.417085 2.184278 1.100059 2.161227 40 O 2.445355 3.700760 4.803336 5.939217 6.441161 41 C 3.034752 4.343112 5.203643 6.545425 7.126892 42 O 2.998824 4.149662 4.828479 6.294387 6.833938 43 C 4.394458 5.750253 6.560313 7.863231 8.537620 44 H 5.070820 6.402768 7.080045 8.472411 9.172204 45 H 4.946764 6.249657 7.234371 8.471878 9.018478 46 H 4.517730 5.900683 6.605812 7.816717 8.641466 47 H 3.367167 3.829193 5.326999 6.079253 5.965176 48 H 3.858377 3.372582 4.754195 4.970210 4.313408 49 H 4.250035 3.124629 3.706609 2.981384 2.181523 50 H 4.548512 3.301376 3.899118 3.505927 2.163300 11 12 13 14 15 11 H 0.000000 12 N 2.123372 0.000000 13 C 3.155953 1.453815 0.000000 14 C 3.885297 2.457183 1.534783 0.000000 15 H 4.547825 2.861656 2.168060 1.094486 0.000000 16 H 4.684372 3.374872 2.147868 1.097256 1.762318 17 H 4.021784 2.073121 1.096236 2.159911 2.379279 18 H 3.226845 2.144042 1.109810 2.183168 3.059626 19 C 2.473059 1.451030 2.429256 3.770737 4.117211 20 H 3.553887 2.093863 2.653772 4.019260 4.174024 21 H 2.489775 2.148842 2.794896 4.239853 4.795084 22 H 2.506150 2.096606 3.369589 4.539611 4.787061 23 C 2.828421 3.868504 4.188005 3.871788 4.625683 24 C 4.147336 4.938314 4.997589 4.326137 5.033026 25 C 4.952549 5.179869 4.831415 3.832493 4.504395 26 C 4.778620 4.379085 3.873032 2.583571 3.070544 27 H 5.433769 4.782405 3.952675 2.608993 3.094098 28 O 5.665293 5.127422 4.774775 3.348140 3.371481 29 H 5.141959 5.387997 4.852290 4.011272 4.838855 30 O 6.299700 6.509705 6.146735 4.984667 5.481973 31 C 7.219880 7.558331 7.097371 6.012787 6.601417 32 O 7.167079 7.620308 7.088469 6.183090 6.922043 33 C 8.558004 8.850743 8.408565 7.207727 7.655173 34 H 8.898608 8.943239 8.417660 7.097525 7.415059 35 H 8.615094 9.050401 8.774347 7.591572 7.995752 36 H 9.325502 9.685226 9.184813 8.037139 8.544890 37 H 4.903780 5.920230 6.064676 5.403951 6.073545 38 H 2.668309 4.213594 4.814505 4.734758 5.450752 39 H 2.421826 2.751746 2.559732 2.693576 3.719202 40 O 7.406817 6.881007 6.932470 5.639596 5.203446 41 C 8.157084 7.347099 7.156607 5.750948 5.198659 42 O 7.909718 6.827297 6.479861 5.064927 4.399283 43 C 9.539434 8.826085 8.605834 7.163819 6.651380 44 H 10.205284 9.325828 8.968080 7.496885 6.929016 45 H 10.004413 9.343952 9.262213 7.882525 7.319008 46 H 9.588483 9.071828 8.837367 7.373599 7.011518 47 H 6.818539 6.433722 6.990276 6.124765 5.616148 48 H 4.968376 4.853454 5.834283 5.491555 5.181129 49 H 2.376464 3.380279 4.544035 4.651315 4.942525 50 H 2.586361 2.544477 3.893150 4.270267 4.312903 16 17 18 19 20 16 H 0.000000 17 H 2.579183 0.000000 18 H 2.370676 1.759847 0.000000 19 C 4.564570 2.592887 2.786573 0.000000 20 H 4.733428 2.339479 3.108961 1.095763 0.000000 21 H 4.865367 3.039480 2.699476 1.108769 1.783225 22 H 5.440656 3.578499 3.798120 1.095788 1.768506 23 C 4.380380 5.275134 4.189163 4.934361 5.872102 24 C 4.611355 6.063221 4.974140 6.123585 6.992667 25 C 3.810599 5.800596 4.800501 6.492964 7.200636 26 C 2.606790 4.709885 4.103376 5.793189 6.330046 27 H 2.179016 4.644703 4.069637 6.149395 6.558239 28 O 3.509157 5.478733 5.246384 6.578061 7.041759 29 H 3.760009 5.800612 4.581648 6.604381 7.292334 30 O 4.876019 7.059576 6.173489 7.863356 8.544587 31 C 5.737104 8.008677 6.953224 8.853861 9.551087 32 O 5.811247 8.008706 6.756854 8.815145 9.530030 33 C 6.932130 9.281868 8.350702 10.192336 10.868135 34 H 6.773249 9.208007 8.449776 10.334499 10.924605 35 H 7.462617 9.688537 8.789379 10.387725 11.116316 36 H 7.675272 10.055960 9.026909 10.990141 11.674012 37 H 5.674205 7.136462 6.016624 7.047072 7.962080 38 H 5.336086 5.881598 4.802873 5.051374 6.078206 39 H 3.011957 3.626816 2.192634 3.728002 4.523949 40 O 6.072951 7.476469 7.675504 8.227931 8.621873 41 C 5.996893 7.568975 7.897899 8.716072 8.980351 42 O 5.235190 6.765147 7.246291 8.174400 8.322569 43 C 7.312731 9.028918 9.297268 10.207070 10.485898 44 H 7.528506 9.297403 9.649739 10.701608 10.894675 45 H 8.139625 9.677209 10.014094 10.681726 10.964624 46 H 7.465030 9.363890 9.430640 10.487053 10.856039 47 H 6.922017 7.479347 7.883409 7.516691 7.920514 48 H 6.509620 6.354648 6.701518 5.645700 6.156223 49 H 5.623923 5.369477 5.025288 4.046868 4.963002 50 H 5.348487 4.424193 4.617992 2.974402 3.658424 21 22 23 24 25 21 H 0.000000 22 H 1.780403 0.000000 23 C 5.019745 5.153626 0.000000 24 C 6.224871 6.413130 1.335350 0.000000 25 C 6.635817 6.977887 2.479701 1.509599 0.000000 26 C 6.125500 6.350162 2.983273 2.574696 1.547549 27 H 6.424315 6.846956 3.867104 3.444609 2.158379 28 O 7.094494 7.011597 3.870360 3.353684 2.492699 29 H 6.586107 7.201778 2.904140 2.122367 1.097443 30 O 8.057772 8.309147 3.666960 2.434416 1.441559 31 C 8.920978 9.350132 4.549330 3.271243 2.390669 32 O 8.733474 9.372191 4.636401 3.487547 2.715220 33 C 10.330351 10.647827 5.823434 4.501444 3.705761 34 H 10.556611 10.824086 6.265404 4.992509 3.985654 35 H 10.570186 10.737901 5.816572 4.491452 4.003739 36 H 11.048936 11.480270 6.597902 5.282829 4.515274 37 H 7.114837 7.246135 2.118247 1.086856 2.224776 38 H 5.075031 5.071522 1.088315 2.106526 3.475782 39 H 3.609603 4.349935 2.126406 2.929783 3.136215 40 O 8.988753 8.354203 5.860905 5.432355 5.086921 41 C 9.483143 8.971808 6.662872 6.174911 5.514849 42 O 8.951813 8.530413 6.675180 6.304714 5.502083 43 C 10.953011 10.454128 7.822623 7.163935 6.461045 44 H 11.447801 11.023237 8.553210 7.887254 7.029366 45 H 11.480367 10.829518 8.374443 7.777616 7.237020 46 H 11.154867 10.748088 7.600758 6.788110 6.078663 47 H 8.407809 7.314638 6.046109 6.117351 6.329214 48 H 6.523784 5.204221 5.077007 5.672789 6.285349 49 H 4.536218 3.647015 2.933203 4.007555 5.038329 50 H 3.789361 2.445646 4.126417 5.236556 5.938165 26 27 28 29 30 26 C 0.000000 27 H 1.091835 0.000000 28 O 1.458823 2.032111 0.000000 29 H 2.143096 2.294926 3.344435 0.000000 30 O 2.426520 2.840044 2.666986 2.053526 0.000000 31 C 3.556555 3.699693 3.939358 2.424425 1.357974 32 O 3.992154 4.002412 4.720184 2.248473 2.272383 33 C 4.665078 4.784702 4.638079 3.903443 2.353839 34 H 4.602621 4.597493 4.341061 4.261155 2.608832 35 H 5.010433 5.338273 4.819819 4.409332 2.636557 36 H 5.555335 5.568723 5.653290 4.501511 3.284777 37 H 3.492071 4.334938 4.046875 2.771229 2.588926 38 H 4.049687 4.953576 4.821152 3.866768 4.531304 39 H 3.053700 3.440319 4.344753 2.995023 4.577598 40 O 4.365293 4.963842 2.965462 6.103432 4.797839 41 C 4.599483 4.909656 3.156705 6.411568 5.150801 42 O 4.328905 4.446929 3.027915 6.282901 5.349304 43 C 5.756962 5.999487 4.320931 7.336356 5.795893 44 H 6.228053 6.291032 4.849860 7.810741 6.362252 45 H 6.565829 6.913040 5.109383 8.174876 6.592298 46 H 5.619831 5.885432 4.245830 6.939723 5.213295 47 H 5.615174 6.433704 4.580227 7.372815 6.463460 48 H 5.652905 6.569123 5.198119 7.194488 6.902820 49 H 4.859079 5.810178 5.176383 5.674502 6.055201 50 H 5.325789 6.104664 5.588441 6.509807 7.044427 31 32 33 34 35 31 C 0.000000 32 O 1.210887 0.000000 33 C 1.510158 2.422956 0.000000 34 H 2.148079 3.134124 1.094525 0.000000 35 H 2.147499 3.118110 1.094911 1.764262 0.000000 36 H 2.137554 2.577732 1.090625 1.790320 1.788097 37 H 3.167381 3.422626 4.208507 4.868704 4.001100 38 H 5.332010 5.377734 6.543029 7.075745 6.410042 39 H 5.329635 5.135179 6.770077 7.073972 7.072013 40 O 6.003067 7.057677 6.095748 5.631932 5.839909 41 C 6.257244 7.304351 6.262320 5.590040 6.190040 42 O 6.463573 7.396006 6.650527 5.948138 6.754977 43 C 6.708127 7.839487 6.366197 5.578738 6.217910 44 H 7.188043 8.277969 6.810234 5.910056 6.796761 45 H 7.536598 8.693166 7.154168 6.429942 6.873297 46 H 5.995763 7.166304 5.485239 4.705742 5.278213 47 H 7.769215 8.689126 8.103643 7.865896 7.708132 48 H 8.214952 8.873074 8.927362 8.920462 8.595166 49 H 7.175274 7.474547 8.242024 8.530754 8.028063 50 H 8.241837 8.541674 9.341240 9.478468 9.241365 36 37 38 39 40 36 H 0.000000 37 H 4.925543 0.000000 38 H 7.280522 2.455874 0.000000 39 H 7.448465 3.908849 2.802352 0.000000 40 O 7.170126 5.760576 6.481394 6.843678 0.000000 41 C 7.285409 6.598307 7.417229 7.330011 1.373973 42 O 7.645048 6.897942 7.511216 6.987247 2.278976 43 C 7.310462 7.424568 8.556856 8.624318 2.357551 44 H 7.685066 8.211178 9.355538 9.156819 3.291381 45 H 8.105478 7.975594 9.013669 9.310711 2.608720 46 H 6.396914 6.922215 8.328147 8.544101 2.636409 47 H 9.190248 6.449924 6.315058 7.144241 2.600567 48 H 9.974536 6.122188 5.057973 6.031552 4.548122 49 H 9.147725 4.510198 2.559111 3.896535 6.005142 50 H 10.282250 5.944769 4.021164 4.303747 6.331001 41 42 43 44 45 41 C 0.000000 42 O 1.204503 0.000000 43 C 1.508712 2.424207 0.000000 44 H 2.134570 2.583696 1.090491 0.000000 45 H 2.149730 3.140369 1.094670 1.789537 0.000000 46 H 2.144772 3.110915 1.094940 1.787941 1.765576 47 H 3.674628 4.179177 4.632049 5.518115 4.396746 48 H 5.604900 5.774739 6.820540 7.660013 6.772220 49 H 7.028529 7.065541 8.322269 9.145784 8.572014 50 H 7.162621 6.967059 8.578978 9.285170 8.819113 46 47 48 49 50 46 H 0.000000 47 H 5.062000 0.000000 48 H 7.162570 2.483560 0.000000 49 H 8.389938 4.907680 2.927997 0.000000 50 H 8.855018 5.010789 2.806467 1.756743 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.913832 -0.735542 1.482204 2 6 0 1.619834 -1.421223 1.090370 3 6 0 1.110171 -2.564141 1.727232 4 6 0 -0.192681 -2.998476 1.472376 5 6 0 -1.047098 -2.273677 0.637053 6 6 0 -0.543222 -1.131038 0.024090 7 6 0 0.791398 -0.790686 0.174674 8 6 0 1.081997 0.451077 -0.645391 9 6 0 2.005527 1.334673 0.227776 10 6 0 3.253359 0.461064 0.561540 11 1 0 3.969468 1.113822 1.088689 12 7 0 3.875153 -0.070011 -0.671525 13 6 0 3.317273 0.421989 -1.920638 14 6 0 1.811501 0.133154 -1.989785 15 1 0 1.643947 -0.916445 -2.250874 16 1 0 1.382677 0.738107 -2.798558 17 1 0 3.822442 -0.096600 -2.743805 18 1 0 3.508722 1.503298 -2.081256 19 6 0 5.325198 -0.034314 -0.631719 20 1 0 5.733953 -0.584810 -1.486452 21 1 0 5.742835 0.992535 -0.654710 22 1 0 5.687841 -0.521575 0.280322 23 6 0 1.260746 1.849841 1.436641 24 6 0 -0.030636 2.177924 1.348015 25 6 0 -0.757569 2.139752 0.025517 26 6 0 -0.378072 0.949606 -0.887960 27 1 0 -0.549515 1.241476 -1.925998 28 8 0 -1.250607 -0.200405 -0.677428 29 1 0 -0.509859 3.057317 -0.523203 30 8 0 -2.186233 2.131150 0.217710 31 6 0 -2.835396 3.319058 0.110207 32 8 0 -2.294083 4.371977 -0.143937 33 6 0 -4.314877 3.127763 0.344981 34 1 0 -4.716123 2.394887 -0.362039 35 1 0 -4.487084 2.737554 1.353402 36 1 0 -4.828710 4.082309 0.225476 37 1 0 -0.581051 2.562638 2.202588 38 1 0 1.791091 1.952495 2.381429 39 1 0 2.355200 2.201530 -0.352238 40 8 0 -2.385964 -2.651230 0.546658 41 6 0 -2.911265 -2.884884 -0.701247 42 8 0 -2.269861 -2.854044 -1.720304 43 6 0 -4.388250 -3.169754 -0.584727 44 1 0 -4.793233 -3.389231 -1.573154 45 1 0 -4.560044 -4.017517 0.086160 46 1 0 -4.902595 -2.302706 -0.157443 47 1 0 -0.586773 -3.882871 1.964020 48 1 0 1.722161 -3.104610 2.444860 49 1 0 2.814206 -0.388981 2.522053 50 1 0 3.757761 -1.435117 1.472553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2378569 0.1770479 0.1217876 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2652.0751103373 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 3.14D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001274 -0.000444 0.000056 Ang= -0.15 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) = -1244.93263357 A.U. after 11 cycles NFock= 11 Conv=0.50D-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 0.000119740 0.000226656 0.000471323 2 6 -0.000332078 0.000066771 -0.000936244 3 6 0.000495177 0.000092241 -0.000099859 4 6 0.000749094 -0.000217234 -0.000143806 5 6 -0.000573060 -0.000286080 0.000662064 6 6 0.000400462 0.000484248 0.000673264 7 6 -0.000454851 -0.000462008 -0.000401774 8 6 0.000425702 0.000595907 0.000171427 9 6 -0.000095601 0.000927295 0.000341916 10 6 0.000436801 0.001198268 0.000092947 11 1 0.000189221 -0.000146990 0.000048945 12 7 0.000017825 -0.000491806 0.000144102 13 6 -0.000730258 -0.000165487 0.000319624 14 6 -0.000432943 -0.000653487 -0.000272162 15 1 0.000110951 -0.000099634 -0.000171733 16 1 0.000141857 0.000069661 0.000036847 17 1 0.000088448 -0.000069576 -0.000011532 18 1 0.000126725 -0.000177525 -0.000050208 19 6 -0.000125996 -0.000235325 -0.000390836 20 1 -0.000039970 0.000006700 0.000035497 21 1 0.000048467 0.000011896 0.000061148 22 1 0.000013152 0.000094575 0.000049625 23 6 -0.000034639 -0.000595476 0.000116943 24 6 0.000119569 -0.000156469 0.000321759 25 6 -0.000080909 0.000675276 -0.000331148 26 6 0.000286919 -0.000627627 -0.000063449 27 1 -0.000133860 0.000077720 -0.000041678 28 8 -0.000615050 -0.000015914 -0.000046756 29 1 0.000093623 0.000011303 0.000128853 30 8 0.000917249 0.000429562 -0.000592170 31 6 -0.000693166 -0.000472906 0.000641378 32 8 -0.000012266 0.000171081 -0.000172465 33 6 -0.000288491 0.000500289 -0.000009757 34 1 0.000164251 -0.000133121 -0.000051235 35 1 0.000151569 -0.000145425 0.000043570 36 1 0.000033757 -0.000076107 -0.000112504 37 1 -0.000248241 0.000095850 0.000187962 38 1 -0.000017810 -0.000149703 -0.000188501 39 1 0.000172728 -0.000320638 -0.000005232 40 8 -0.000182629 0.000113137 -0.000396626 41 6 -0.001122961 0.000714291 -0.000116305 42 8 0.000622183 -0.000195154 -0.000037273 43 6 0.000249027 -0.000517305 0.000461437 44 1 0.000051416 -0.000059600 -0.000075308 45 1 0.000110401 0.000227968 0.000009453 46 1 0.000096431 0.000031325 -0.000191887 47 1 -0.000054569 -0.000051682 0.000096689 48 1 0.000103183 -0.000016524 0.000069060 49 1 -0.000115031 -0.000106318 0.000018943 50 1 -0.000151546 -0.000176898 -0.000294329 ------------------------------------------------------------------- Cartesian Forces: Max 0.001198268 RMS 0.000348951 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 0.000980769 RMS 0.000174740 Search for a local minimum. Step number 9 out of a maximum of 300 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 7 8 9 DE= -1.08D-04 DEPred=-1.69D-04 R= 6.35D-01 TightC=F SS= 1.41D+00 RLast= 8.70D-02 DXNew= 9.8578D-01 2.6090D-01 Trust test= 6.35D-01 RLast= 8.70D-02 DXMaxT set to 5.86D-01 ITU= 1 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00229 0.00440 0.00568 0.00578 0.00594 Eigenvalues --- 0.00784 0.00938 0.00961 0.01275 0.01289 Eigenvalues --- 0.01509 0.01775 0.01863 0.01931 0.02000 Eigenvalues --- 0.02127 0.02171 0.02340 0.02429 0.02702 Eigenvalues --- 0.02792 0.02807 0.02826 0.02831 0.03033 Eigenvalues --- 0.03505 0.03725 0.03920 0.04102 0.04268 Eigenvalues --- 0.04512 0.04618 0.04667 0.04784 0.04916 Eigenvalues --- 0.04978 0.05367 0.05550 0.05701 0.05792 Eigenvalues --- 0.06153 0.06534 0.07069 0.07090 0.07110 Eigenvalues --- 0.07360 0.07365 0.07397 0.07447 0.07539 Eigenvalues --- 0.07992 0.08245 0.08518 0.09163 0.09302 Eigenvalues --- 0.09372 0.09528 0.10178 0.11143 0.12778 Eigenvalues --- 0.14738 0.15382 0.15882 0.15975 0.15988 Eigenvalues --- 0.15996 0.15999 0.16000 0.16003 0.16008 Eigenvalues --- 0.16012 0.16044 0.16171 0.16636 0.16702 Eigenvalues --- 0.16774 0.17087 0.18836 0.19546 0.20859 Eigenvalues --- 0.21845 0.22460 0.23626 0.24028 0.24151 Eigenvalues --- 0.24598 0.24856 0.25000 0.25006 0.25014 Eigenvalues --- 0.25062 0.25661 0.25972 0.26852 0.26918 Eigenvalues --- 0.27202 0.28103 0.28878 0.29769 0.30481 Eigenvalues --- 0.30862 0.30874 0.31232 0.31630 0.31801 Eigenvalues --- 0.31808 0.31910 0.31974 0.31987 0.32031 Eigenvalues --- 0.32051 0.32052 0.32073 0.32094 0.32129 Eigenvalues --- 0.32153 0.32165 0.32192 0.32201 0.32209 Eigenvalues --- 0.32234 0.32870 0.33259 0.33297 0.33359 Eigenvalues --- 0.33608 0.35547 0.36160 0.37233 0.37916 Eigenvalues --- 0.41472 0.45786 0.47087 0.50260 0.51585 Eigenvalues --- 0.52046 0.52170 0.53837 0.54901 0.55719 Eigenvalues --- 0.56235 0.59875 0.99676 0.99883 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.20587461D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91475 0.09699 -0.16940 0.08114 0.07653 Iteration 1 RMS(Cart)= 0.01013603 RMS(Int)= 0.00009312 Iteration 2 RMS(Cart)= 0.00012968 RMS(Int)= 0.00000982 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86474 -0.00034 -0.00022 -0.00007 -0.00029 2.86445 R2 2.92436 -0.00024 0.00000 -0.00010 -0.00010 2.92426 R3 2.07983 -0.00015 -0.00020 -0.00001 -0.00022 2.07961 R4 2.07157 0.00019 0.00017 -0.00002 0.00015 2.07172 R5 2.65344 0.00070 0.00038 0.00034 0.00072 2.65416 R6 2.62011 0.00040 0.00015 0.00022 0.00037 2.62048 R7 2.63955 0.00036 0.00021 0.00020 0.00041 2.63996 R8 2.05418 0.00006 0.00002 0.00000 0.00002 2.05420 R9 2.64097 0.00083 0.00028 0.00078 0.00106 2.64204 R10 2.05205 0.00001 0.00000 -0.00008 -0.00008 2.05197 R11 2.62885 -0.00011 -0.00019 0.00012 -0.00007 2.62878 R12 2.63431 -0.00029 0.00024 -0.00117 -0.00093 2.63338 R13 2.61829 0.00058 0.00028 0.00031 0.00060 2.61889 R14 2.57627 0.00024 0.00020 0.00088 0.00108 2.57735 R15 2.86524 -0.00012 -0.00025 0.00033 0.00007 2.86532 R16 2.92515 -0.00013 -0.00004 -0.00033 -0.00037 2.92478 R17 2.95224 0.00090 0.00048 0.00126 0.00174 2.95398 R18 2.95135 -0.00004 -0.00005 -0.00035 -0.00040 2.95095 R19 2.94681 0.00004 -0.00017 -0.00035 -0.00051 2.94629 R20 2.85433 -0.00049 -0.00043 -0.00024 -0.00067 2.85366 R21 2.07881 -0.00016 -0.00005 -0.00037 -0.00042 2.07839 R22 2.08452 -0.00011 -0.00012 -0.00026 -0.00038 2.08414 R23 2.79598 0.00098 0.00041 0.00207 0.00248 2.79846 R24 2.74731 0.00036 0.00022 0.00099 0.00122 2.74853 R25 2.74205 0.00026 0.00007 0.00084 0.00091 2.74296 R26 2.90032 -0.00019 -0.00011 -0.00043 -0.00055 2.89977 R27 2.07159 0.00005 0.00003 -0.00004 -0.00002 2.07157 R28 2.09724 -0.00015 -0.00007 -0.00036 -0.00042 2.09682 R29 2.06828 0.00003 0.00005 -0.00015 -0.00010 2.06818 R30 2.07351 -0.00012 -0.00015 0.00001 -0.00014 2.07337 R31 2.07069 0.00000 -0.00003 -0.00002 -0.00004 2.07065 R32 2.09527 -0.00007 -0.00006 -0.00012 -0.00019 2.09508 R33 2.07074 0.00001 0.00000 -0.00005 -0.00006 2.07068 R34 2.52345 0.00017 0.00002 -0.00002 0.00001 2.52345 R35 2.05662 0.00005 0.00002 -0.00001 0.00001 2.05663 R36 2.85273 -0.00050 -0.00030 -0.00052 -0.00082 2.85191 R37 2.05386 0.00005 -0.00004 0.00004 0.00001 2.05387 R38 2.92444 0.00062 0.00036 0.00196 0.00231 2.92675 R39 2.07387 -0.00013 -0.00004 -0.00018 -0.00022 2.07364 R40 2.72415 -0.00008 0.00001 -0.00077 -0.00076 2.72339 R41 2.06327 0.00008 0.00003 0.00001 0.00004 2.06331 R42 2.75678 -0.00020 0.00004 -0.00132 -0.00128 2.75550 R43 2.56620 0.00039 -0.00010 0.00095 0.00084 2.56704 R44 2.28825 0.00016 0.00008 -0.00004 0.00004 2.28828 R45 2.85378 -0.00005 0.00000 -0.00020 -0.00019 2.85359 R46 2.06835 0.00005 0.00003 0.00001 0.00004 2.06839 R47 2.06908 0.00007 0.00004 -0.00001 0.00002 2.06910 R48 2.06098 -0.00009 -0.00007 -0.00014 -0.00021 2.06077 R49 2.59643 -0.00006 0.00009 -0.00055 -0.00046 2.59597 R50 2.27618 -0.00020 -0.00004 -0.00005 -0.00009 2.27609 R51 2.85105 0.00013 0.00013 0.00001 0.00014 2.85119 R52 2.06073 -0.00004 -0.00003 -0.00014 -0.00017 2.06056 R53 2.06863 0.00010 0.00005 -0.00003 0.00003 2.06866 R54 2.06914 -0.00001 -0.00003 0.00005 0.00002 2.06915 A1 1.96411 0.00000 0.00036 -0.00018 0.00019 1.96430 A2 1.88532 0.00005 -0.00012 0.00078 0.00066 1.88598 A3 1.94573 0.00016 0.00051 -0.00010 0.00041 1.94613 A4 1.91609 -0.00008 -0.00037 0.00072 0.00034 1.91643 A5 1.89580 -0.00018 -0.00056 -0.00142 -0.00198 1.89383 A6 1.85350 0.00006 0.00015 0.00028 0.00043 1.85393 A7 2.16610 0.00007 0.00012 0.00000 0.00012 2.16622 A8 2.06579 -0.00003 -0.00012 0.00042 0.00030 2.06610 A9 2.04074 -0.00005 -0.00007 -0.00030 -0.00037 2.04037 A10 2.10471 -0.00010 0.00003 -0.00015 -0.00012 2.10459 A11 2.09414 0.00016 0.00014 0.00050 0.00064 2.09479 A12 2.08401 -0.00007 -0.00017 -0.00037 -0.00053 2.08348 A13 2.11536 0.00000 -0.00011 0.00043 0.00032 2.11568 A14 2.10500 0.00010 0.00007 0.00019 0.00026 2.10525 A15 2.06136 -0.00010 0.00003 -0.00060 -0.00058 2.06078 A16 2.05772 0.00006 0.00010 -0.00023 -0.00012 2.05759 A17 2.07771 -0.00001 0.00106 -0.00157 -0.00051 2.07720 A18 2.14333 -0.00006 -0.00126 0.00172 0.00047 2.14380 A19 2.09760 0.00001 0.00008 -0.00029 -0.00021 2.09739 A20 2.21366 0.00015 -0.00004 0.00064 0.00061 2.21427 A21 1.96931 -0.00016 0.00000 -0.00043 -0.00043 1.96888 A22 2.13602 0.00007 -0.00001 0.00082 0.00081 2.13684 A23 2.23336 -0.00001 -0.00002 -0.00056 -0.00058 2.23278 A24 1.90394 -0.00007 -0.00003 -0.00039 -0.00041 1.90352 A25 1.85121 -0.00005 0.00016 0.00005 0.00021 1.85143 A26 1.96955 -0.00005 -0.00025 -0.00078 -0.00103 1.96852 A27 1.73782 0.00007 0.00024 -0.00063 -0.00040 1.73743 A28 1.89969 0.00009 -0.00002 0.00112 0.00110 1.90079 A29 2.05236 -0.00013 -0.00040 -0.00059 -0.00099 2.05138 A30 1.94749 0.00006 0.00026 0.00055 0.00081 1.94830 A31 1.85289 -0.00004 0.00002 -0.00044 -0.00042 1.85247 A32 1.93047 0.00014 0.00019 0.00100 0.00118 1.93165 A33 1.91989 -0.00004 -0.00023 0.00009 -0.00014 1.91975 A34 1.99802 -0.00011 -0.00016 -0.00088 -0.00105 1.99698 A35 1.87544 -0.00007 -0.00048 -0.00005 -0.00053 1.87491 A36 1.88594 0.00010 0.00062 0.00027 0.00089 1.88683 A37 1.96597 0.00012 0.00066 -0.00064 0.00002 1.96598 A38 1.89199 -0.00011 -0.00034 -0.00040 -0.00073 1.89126 A39 1.88649 -0.00005 0.00010 0.00002 0.00012 1.88661 A40 1.86529 0.00007 0.00050 -0.00007 0.00042 1.86571 A41 1.93799 -0.00006 -0.00051 0.00102 0.00051 1.93851 A42 1.91543 0.00003 -0.00043 0.00004 -0.00039 1.91503 A43 2.01896 0.00016 0.00030 0.00009 0.00040 2.01936 A44 1.96956 0.00003 -0.00010 -0.00031 -0.00041 1.96915 A45 1.98092 -0.00018 -0.00014 -0.00088 -0.00103 1.97989 A46 1.92997 -0.00024 -0.00018 -0.00065 -0.00082 1.92915 A47 1.88414 0.00005 -0.00034 -0.00010 -0.00044 1.88370 A48 1.96913 -0.00001 -0.00001 0.00023 0.00021 1.96934 A49 1.90631 0.00012 0.00001 0.00010 0.00011 1.90642 A50 1.92419 0.00015 0.00044 0.00043 0.00087 1.92506 A51 1.84704 -0.00005 0.00008 0.00001 0.00009 1.84713 A52 1.96174 0.00015 -0.00005 0.00052 0.00048 1.96222 A53 1.90599 -0.00002 -0.00011 0.00011 0.00000 1.90599 A54 1.91730 -0.00006 -0.00016 0.00059 0.00043 1.91772 A55 1.91922 -0.00012 -0.00030 -0.00180 -0.00211 1.91711 A56 1.88902 -0.00002 0.00036 0.00064 0.00100 1.89002 A57 1.86822 0.00007 0.00028 -0.00009 0.00019 1.86842 A58 1.91667 -0.00001 -0.00016 0.00031 0.00015 1.91682 A59 1.98082 -0.00003 0.00008 -0.00044 -0.00036 1.98046 A60 1.92049 -0.00012 -0.00017 -0.00038 -0.00055 1.91995 A61 1.88450 0.00004 0.00006 0.00023 0.00028 1.88478 A62 1.87799 0.00010 0.00022 0.00024 0.00046 1.87845 A63 1.88012 0.00003 -0.00001 0.00008 0.00007 1.88019 A64 2.10311 0.00013 0.00016 0.00028 0.00044 2.10355 A65 2.07907 -0.00030 -0.00042 -0.00064 -0.00105 2.07802 A66 2.10100 0.00017 0.00025 0.00036 0.00061 2.10161 A67 2.11486 -0.00013 -0.00027 0.00031 0.00004 2.11489 A68 2.12297 0.00037 0.00037 0.00066 0.00103 2.12400 A69 2.04195 -0.00024 -0.00018 -0.00088 -0.00105 2.04089 A70 2.00256 0.00002 0.00015 0.00079 0.00092 2.00349 A71 1.88409 0.00013 0.00011 0.00094 0.00105 1.88514 A72 1.93969 -0.00024 0.00057 -0.00208 -0.00151 1.93818 A73 1.86765 -0.00014 -0.00020 -0.00156 -0.00176 1.86589 A74 1.89351 0.00021 -0.00075 0.00165 0.00090 1.89440 A75 1.87061 0.00002 0.00011 0.00025 0.00036 1.87098 A76 1.96390 -0.00007 0.00009 0.00052 0.00061 1.96451 A77 1.96037 0.00004 0.00004 0.00028 0.00032 1.96068 A78 1.85991 0.00013 -0.00002 -0.00014 -0.00017 1.85974 A79 1.89347 0.00000 -0.00017 -0.00107 -0.00124 1.89222 A80 1.95454 -0.00004 -0.00017 0.00053 0.00037 1.95491 A81 1.82763 -0.00006 0.00024 -0.00011 0.00013 1.82776 A82 1.87763 0.00002 -0.00012 -0.00061 -0.00074 1.87689 A83 2.04653 0.00012 -0.00093 0.00254 0.00161 2.04814 A84 2.16949 0.00002 -0.00050 0.00083 0.00038 2.16986 A85 1.92326 -0.00001 0.00019 -0.00046 -0.00023 1.92303 A86 2.19042 -0.00001 0.00018 -0.00036 -0.00014 2.19029 A87 1.92148 -0.00016 -0.00013 -0.00055 -0.00068 1.92080 A88 1.92028 -0.00003 -0.00016 -0.00024 -0.00040 1.91988 A89 1.91098 -0.00006 -0.00002 0.00013 0.00011 1.91109 A90 1.87407 -0.00006 -0.00037 -0.00027 -0.00064 1.87344 A91 1.92042 0.00017 0.00033 0.00040 0.00074 1.92115 A92 1.91637 0.00014 0.00034 0.00053 0.00087 1.91724 A93 2.06253 0.00022 -0.00026 0.00099 0.00073 2.06326 A94 2.16575 -0.00022 -0.00032 -0.00029 -0.00053 2.16522 A95 1.91373 0.00000 -0.00001 -0.00017 -0.00010 1.91363 A96 2.20369 0.00022 0.00011 0.00045 0.00064 2.20434 A97 1.90876 -0.00003 0.00015 -0.00038 -0.00023 1.90853 A98 1.92538 0.00013 -0.00017 0.00015 -0.00001 1.92536 A99 1.91823 -0.00028 -0.00026 -0.00021 -0.00047 1.91776 A100 1.91915 0.00007 0.00016 0.00068 0.00084 1.92000 A101 1.91626 0.00019 0.00045 0.00011 0.00056 1.91682 A102 1.87588 -0.00007 -0.00034 -0.00035 -0.00069 1.87519 D1 3.09589 0.00010 0.00189 0.00140 0.00329 3.09918 D2 -0.20640 0.00007 0.00146 0.00220 0.00366 -0.20274 D3 -1.06924 0.00003 0.00157 0.00271 0.00428 -1.06496 D4 1.91166 0.00000 0.00114 0.00352 0.00466 1.91631 D5 0.96080 0.00022 0.00197 0.00346 0.00543 0.96623 D6 -2.34149 0.00018 0.00154 0.00426 0.00580 -2.33569 D7 0.73477 -0.00003 -0.00189 0.00028 -0.00160 0.73317 D8 2.79511 0.00006 -0.00110 -0.00045 -0.00154 2.79356 D9 -1.41293 0.00000 -0.00174 -0.00060 -0.00235 -1.41529 D10 -1.36564 -0.00003 -0.00171 -0.00108 -0.00279 -1.36844 D11 0.69469 0.00006 -0.00093 -0.00181 -0.00274 0.69196 D12 2.76984 0.00000 -0.00157 -0.00197 -0.00354 2.76629 D13 2.89778 0.00005 -0.00138 -0.00101 -0.00238 2.89540 D14 -1.32507 0.00013 -0.00060 -0.00174 -0.00233 -1.32739 D15 0.75008 0.00007 -0.00124 -0.00189 -0.00313 0.74694 D16 2.94214 -0.00008 -0.00057 0.00192 0.00135 2.94349 D17 -0.17206 -0.00004 -0.00061 0.00239 0.00177 -0.17029 D18 -0.04087 -0.00004 -0.00014 0.00107 0.00093 -0.03994 D19 3.12811 -0.00001 -0.00018 0.00154 0.00135 3.12946 D20 -2.82852 0.00009 0.00036 -0.00278 -0.00241 -2.83093 D21 0.14565 -0.00002 -0.00008 -0.00388 -0.00396 0.14169 D22 0.16393 0.00007 -0.00002 -0.00201 -0.00203 0.16191 D23 3.13810 -0.00004 -0.00046 -0.00311 -0.00357 3.13453 D24 -0.06040 0.00001 -0.00002 0.00044 0.00041 -0.05998 D25 3.14056 0.00002 0.00018 0.00018 0.00036 3.14091 D26 3.05396 -0.00002 0.00003 -0.00002 0.00001 3.05397 D27 -0.02827 -0.00001 0.00023 -0.00027 -0.00005 -0.02832 D28 0.04262 0.00002 0.00034 -0.00097 -0.00063 0.04198 D29 -3.00084 0.00015 0.00142 -0.00026 0.00114 -2.99970 D30 3.12629 0.00001 0.00015 -0.00070 -0.00055 3.12574 D31 0.08284 0.00014 0.00123 0.00001 0.00122 0.08406 D32 0.07656 0.00000 -0.00049 -0.00002 -0.00051 0.07605 D33 -2.98147 0.00005 -0.00127 0.00125 -0.00001 -2.98149 D34 3.11607 -0.00013 -0.00143 -0.00097 -0.00242 3.11365 D35 0.05803 -0.00008 -0.00221 0.00031 -0.00192 0.05611 D36 -2.20910 0.00042 0.01729 -0.00392 0.01337 -2.19574 D37 1.03569 0.00055 0.01831 -0.00304 0.01527 1.05097 D38 -0.18579 -0.00005 0.00033 0.00151 0.00185 -0.18394 D39 3.09529 0.00003 0.00070 0.00247 0.00317 3.09846 D40 2.88327 -0.00008 0.00101 0.00046 0.00146 2.88473 D41 -0.11885 0.00000 0.00138 0.00142 0.00279 -0.11606 D42 2.93425 -0.00005 -0.00048 -0.00602 -0.00650 2.92775 D43 -0.12899 -0.00001 -0.00122 -0.00482 -0.00604 -0.13503 D44 -0.56551 -0.00004 -0.00075 0.00224 0.00148 -0.56402 D45 1.51289 0.00000 -0.00081 0.00320 0.00239 1.51528 D46 -2.70360 0.00009 -0.00048 0.00315 0.00268 -2.70092 D47 2.42662 -0.00013 -0.00114 0.00135 0.00021 2.42683 D48 -1.77817 -0.00008 -0.00121 0.00232 0.00111 -1.77706 D49 0.28853 0.00000 -0.00087 0.00227 0.00140 0.28992 D50 1.00055 -0.00002 0.00001 0.00091 0.00092 1.00147 D51 -1.17660 0.00005 0.00008 0.00168 0.00176 -1.17484 D52 3.02454 -0.00014 -0.00066 0.00065 0.00000 3.02453 D53 -1.12323 0.00002 0.00023 0.00119 0.00142 -1.12181 D54 2.98281 0.00009 0.00030 0.00196 0.00225 2.98507 D55 0.90077 -0.00010 -0.00044 0.00093 0.00049 0.90126 D56 2.92435 -0.00003 0.00020 -0.00012 0.00008 2.92443 D57 0.74721 0.00003 0.00028 0.00064 0.00092 0.74813 D58 -1.33484 -0.00015 -0.00046 -0.00038 -0.00084 -1.33569 D59 -1.77148 0.00000 -0.00170 -0.00040 -0.00210 -1.77358 D60 0.36336 -0.00007 -0.00220 -0.00227 -0.00446 0.35890 D61 2.40733 -0.00004 -0.00201 -0.00197 -0.00398 2.40335 D62 0.27856 -0.00004 -0.00167 -0.00007 -0.00173 0.27683 D63 2.41341 -0.00011 -0.00216 -0.00194 -0.00410 2.40931 D64 -1.82581 -0.00007 -0.00198 -0.00164 -0.00362 -1.82942 D65 2.57192 -0.00009 -0.00200 0.00051 -0.00149 2.57042 D66 -1.57642 -0.00016 -0.00250 -0.00136 -0.00386 -1.58028 D67 0.46755 -0.00013 -0.00231 -0.00107 -0.00338 0.46417 D68 1.79206 -0.00007 -0.00002 -0.00424 -0.00426 1.78780 D69 -2.34830 -0.00009 -0.00015 -0.00505 -0.00520 -2.35350 D70 -0.35657 -0.00007 0.00015 -0.00513 -0.00498 -0.36156 D71 -0.19548 0.00000 -0.00020 -0.00365 -0.00386 -0.19933 D72 1.94735 -0.00002 -0.00033 -0.00446 -0.00479 1.94256 D73 -2.34411 0.00000 -0.00003 -0.00454 -0.00458 -2.34869 D74 -2.40809 -0.00007 -0.00007 -0.00526 -0.00533 -2.41342 D75 -0.26526 -0.00009 -0.00020 -0.00607 -0.00627 -0.27153 D76 1.72646 -0.00007 0.00010 -0.00614 -0.00605 1.72041 D77 -1.17244 -0.00005 0.00134 -0.00187 -0.00053 -1.17297 D78 3.03477 -0.00002 0.00105 -0.00097 0.00009 3.03486 D79 0.94622 -0.00006 0.00156 -0.00155 0.00001 0.94623 D80 0.96237 0.00004 0.00149 -0.00148 0.00001 0.96238 D81 -1.11360 0.00006 0.00120 -0.00057 0.00063 -1.11297 D82 3.08103 0.00002 0.00171 -0.00116 0.00055 3.08158 D83 3.05695 0.00005 0.00183 -0.00172 0.00011 3.05706 D84 0.98097 0.00007 0.00154 -0.00082 0.00073 0.98170 D85 -1.10758 0.00003 0.00205 -0.00140 0.00065 -1.10693 D86 -0.62762 -0.00013 -0.00049 0.00136 0.00087 -0.62675 D87 2.51633 -0.00004 0.00036 0.00074 0.00110 2.51744 D88 -2.71966 -0.00012 -0.00054 0.00181 0.00126 -2.71840 D89 0.42429 -0.00002 0.00031 0.00119 0.00150 0.42579 D90 1.47481 -0.00003 -0.00027 0.00224 0.00197 1.47678 D91 -1.66442 0.00006 0.00059 0.00162 0.00220 -1.66222 D92 2.27419 0.00013 -0.00135 0.00046 -0.00088 2.27331 D93 -1.68682 0.00006 -0.00136 -0.00110 -0.00246 -1.68928 D94 0.10957 0.00005 -0.00190 0.00058 -0.00132 0.10825 D95 2.43175 -0.00003 -0.00192 -0.00098 -0.00290 2.42885 D96 -1.94880 -0.00002 -0.00194 0.00002 -0.00191 -1.95071 D97 0.37338 -0.00009 -0.00195 -0.00154 -0.00349 0.36989 D98 -0.99485 0.00009 0.00072 0.00048 0.00119 -0.99366 D99 -3.07929 0.00006 0.00102 0.00079 0.00181 -3.07748 D100 1.16923 0.00009 0.00114 0.00072 0.00186 1.17108 D101 2.97139 0.00007 0.00071 0.00178 0.00249 2.97388 D102 0.88695 0.00004 0.00101 0.00209 0.00311 0.89006 D103 -1.14772 0.00007 0.00113 0.00202 0.00316 -1.14456 D104 2.97904 -0.00003 -0.00002 0.00041 0.00039 2.97943 D105 -1.19317 -0.00001 -0.00001 0.00063 0.00061 -1.19256 D106 0.91493 -0.00008 -0.00009 0.00016 0.00007 0.91499 D107 -0.96367 0.00005 0.00017 -0.00065 -0.00048 -0.96415 D108 1.14730 0.00007 0.00018 -0.00044 -0.00025 1.14705 D109 -3.02778 0.00001 0.00011 -0.00091 -0.00080 -3.02858 D110 0.76354 -0.00007 0.00115 -0.00049 0.00066 0.76420 D111 -1.36380 -0.00006 0.00153 0.00030 0.00183 -1.36197 D112 2.88413 -0.00007 0.00116 0.00103 0.00219 2.88632 D113 2.83456 -0.00008 0.00063 -0.00094 -0.00031 2.83425 D114 0.70722 -0.00007 0.00101 -0.00015 0.00086 0.70808 D115 -1.32803 -0.00008 0.00064 0.00058 0.00122 -1.32682 D116 -1.42612 0.00001 0.00098 -0.00063 0.00035 -1.42576 D117 2.72972 0.00002 0.00137 0.00016 0.00153 2.73125 D118 0.69447 0.00001 0.00099 0.00089 0.00188 0.69635 D119 -0.07718 -0.00001 0.00036 -0.00051 -0.00015 -0.07733 D120 -3.12740 0.00011 0.00134 -0.00162 -0.00028 -3.12768 D121 3.06203 -0.00010 -0.00051 0.00011 -0.00039 3.06163 D122 0.01181 0.00001 0.00047 -0.00099 -0.00053 0.01128 D123 0.68146 -0.00001 -0.00032 -0.00325 -0.00357 0.67789 D124 -1.39893 0.00007 -0.00023 -0.00243 -0.00266 -1.40159 D125 2.83761 0.00009 -0.00076 -0.00212 -0.00287 2.83474 D126 -2.54743 -0.00009 -0.00122 -0.00212 -0.00334 -2.55077 D127 1.65537 -0.00001 -0.00113 -0.00129 -0.00243 1.65294 D128 -0.39128 0.00001 -0.00166 -0.00098 -0.00264 -0.39392 D129 -0.49444 -0.00002 0.00017 0.00494 0.00511 -0.48933 D130 -2.67440 -0.00003 0.00019 0.00501 0.00519 -2.66920 D131 1.60030 0.00007 0.00009 0.00550 0.00558 1.60588 D132 1.59511 0.00005 0.00025 0.00550 0.00576 1.60087 D133 -0.58484 0.00005 0.00027 0.00557 0.00584 -0.57900 D134 -2.59333 0.00015 0.00017 0.00606 0.00623 -2.58711 D135 -2.67504 0.00011 -0.00009 0.00580 0.00572 -2.66933 D136 1.42818 0.00010 -0.00007 0.00587 0.00580 1.43398 D137 -0.58031 0.00020 -0.00017 0.00636 0.00619 -0.57412 D138 1.70663 0.00037 -0.01268 0.03830 0.02562 1.73225 D139 -2.35931 0.00038 -0.01265 0.03904 0.02640 -2.33291 D140 -0.34821 0.00033 -0.01319 0.03817 0.02497 -0.32323 D141 0.31413 0.00004 0.00056 0.00623 0.00679 0.32091 D142 -1.84035 0.00006 0.00057 0.00535 0.00591 -1.83443 D143 2.39448 0.00012 0.00071 0.00642 0.00713 2.40162 D144 0.00952 -0.00008 -0.00103 0.00104 0.00001 0.00953 D145 -3.13750 0.00010 0.00085 0.00161 0.00245 -3.13505 D146 -0.99768 -0.00001 -0.00061 -0.00107 -0.00168 -0.99936 D147 1.06442 -0.00021 -0.00123 -0.00188 -0.00311 1.06130 D148 -3.11111 -0.00009 -0.00093 -0.00130 -0.00222 -3.11334 D149 2.13840 0.00018 0.00129 -0.00049 0.00080 2.13920 D150 -2.08268 -0.00002 0.00066 -0.00130 -0.00064 -2.08332 D151 0.02498 0.00010 0.00097 -0.00072 0.00025 0.02523 D152 0.07244 0.00028 0.00115 0.00475 0.00592 0.07836 D153 -3.06276 -0.00034 -0.00710 0.00598 -0.00113 -3.06390 D154 -3.10685 0.00033 0.00273 0.00716 0.00989 -3.09696 D155 -0.99395 0.00047 0.00292 0.00785 0.01077 -0.98317 D156 1.07150 0.00029 0.00225 0.00739 0.00963 1.08113 D157 0.04130 -0.00030 -0.00578 0.00842 0.00264 0.04395 D158 2.15420 -0.00016 -0.00559 0.00912 0.00353 2.15774 D159 -2.06353 -0.00034 -0.00627 0.00865 0.00239 -2.06114 Item Value Threshold Converged? Maximum Force 0.000981 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.065175 0.001800 NO RMS Displacement 0.010165 0.001200 NO Predicted change in Energy=-3.600443D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053524 0.015186 -0.095844 2 6 0 0.119073 -0.142171 1.410342 3 6 0 1.314589 -0.244258 2.140412 4 6 0 1.306510 -0.150334 3.534233 5 6 0 0.127132 0.117536 4.235668 6 6 0 -1.051053 0.237680 3.505886 7 6 0 -1.051115 0.004128 2.139849 8 6 0 -2.466166 0.144307 1.613519 9 6 0 -2.349714 0.896485 0.265879 10 6 0 -1.399682 0.041459 -0.626982 11 1 0 -1.395632 0.505968 -1.627260 12 7 0 -1.878159 -1.356419 -0.727038 13 6 0 -3.171317 -1.625579 -0.118145 14 6 0 -3.159338 -1.234683 1.365676 15 1 0 -2.646065 -2.005597 1.948796 16 1 0 -4.196816 -1.199915 1.720979 17 1 0 -3.368941 -2.700193 -0.206832 18 1 0 -4.007957 -1.119604 -0.642747 19 6 0 -1.745199 -1.902613 -2.065275 20 1 0 -1.954422 -2.978087 -2.050202 21 1 0 -2.424896 -1.431867 -2.803895 22 1 0 -0.718538 -1.769298 -2.424270 23 6 0 -1.888181 2.317300 0.486446 24 6 0 -2.290305 3.002123 1.559983 25 6 0 -3.289823 2.419447 2.529021 26 6 0 -3.114033 0.906986 2.812311 27 1 0 -4.085131 0.493163 3.091359 28 8 0 -2.261008 0.663346 3.969540 29 1 0 -4.292170 2.549736 2.101884 30 8 0 -3.266408 3.126606 3.784531 31 6 0 -4.226372 4.065529 3.989956 32 8 0 -5.098361 4.335903 3.194451 33 6 0 -4.045034 4.708352 5.344269 34 1 0 -4.068604 3.944925 6.128265 35 1 0 -3.068471 5.200649 5.397416 36 1 0 -4.837531 5.439036 5.509393 37 1 0 -1.980192 4.029671 1.730979 38 1 0 -1.224568 2.776926 -0.243491 39 1 0 -3.329564 0.928850 -0.232606 40 8 0 0.197323 0.370812 5.604183 41 6 0 -0.581747 -0.385718 6.445517 42 8 0 -1.266053 -1.308432 6.083525 43 6 0 -0.438941 0.119366 7.860061 44 1 0 -1.023200 -0.512207 8.529938 45 1 0 0.613351 0.112453 8.161674 46 1 0 -0.791688 1.154002 7.923382 47 1 0 2.230333 -0.229800 4.099313 48 1 0 2.260436 -0.371767 1.620061 49 1 0 0.565325 0.951907 -0.363571 50 1 0 0.596718 -0.787746 -0.607826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515802 0.000000 3 C 2.580395 1.404522 0.000000 4 C 3.843805 2.433308 1.397006 0.000000 5 C 4.333347 2.837249 2.435374 1.398105 0.000000 6 C 3.773865 2.429977 2.773634 2.389448 1.391092 7 C 2.493728 1.386696 2.378708 2.743458 2.406987 8 C 3.047529 2.608987 3.837018 4.243706 3.688032 9 C 2.585166 2.912647 4.271099 5.014573 4.743496 10 C 1.547452 2.547749 3.886820 4.967492 5.097285 11 H 2.164753 3.455639 4.701435 5.862877 6.069895 12 N 2.451756 3.167290 4.433149 5.454832 5.551773 13 C 3.618316 3.919623 5.208885 5.963820 5.733577 14 C 3.744423 3.455945 4.647277 5.081560 4.567958 15 H 3.943590 3.377615 4.338873 4.645262 4.174698 16 H 4.779405 4.454460 5.609348 5.888642 5.172607 17 H 4.370226 4.617897 5.785899 6.508240 6.316481 18 H 4.252350 4.711998 6.069736 6.828631 6.513709 19 C 3.285121 4.319095 5.458961 6.613464 6.876665 20 H 4.100128 4.931244 5.976747 7.058030 7.309440 21 H 3.945893 5.088702 6.311920 7.465761 7.646499 22 H 3.033485 4.248927 5.224526 6.498125 6.973527 23 C 3.067410 3.306305 4.422094 5.058090 4.791358 24 C 4.142112 3.964099 4.885811 5.174237 4.617806 25 C 4.883478 4.408391 5.333569 5.361018 4.459487 26 C 4.391594 3.676850 4.624879 4.602206 3.626890 27 H 5.245493 4.572177 5.532185 5.447937 4.381062 28 O 4.722767 3.586522 4.117566 3.684936 2.464132 29 H 5.489901 5.213795 6.264474 6.378654 5.477122 30 O 5.979983 5.270973 5.920421 5.631391 4.557866 31 C 7.170533 6.575868 7.259292 6.970937 5.882178 32 O 7.485757 7.103367 7.950774 7.827142 6.795921 33 C 8.271567 7.506208 7.969856 7.451315 6.301711 34 H 8.436488 7.516635 7.901329 7.238232 5.986237 35 H 8.173848 7.389379 7.711439 7.158556 6.115519 36 H 9.206479 8.515869 9.027649 8.537655 7.388411 37 H 4.856889 4.681238 5.411995 5.614854 5.100891 38 H 3.046724 3.614093 4.610625 5.407995 5.381665 39 H 3.506960 3.967299 5.345611 6.070165 5.707228 40 O 5.712920 4.225822 3.691111 2.405531 1.393523 41 C 6.584353 5.089543 4.706382 3.478001 2.374702 42 O 6.455839 5.011724 4.831182 3.802388 2.718258 43 C 7.971813 6.479094 5.993452 4.672485 3.668332 44 H 8.708709 7.220136 6.809046 5.524090 4.490055 45 H 8.277045 6.774188 6.072444 4.686441 3.956003 46 H 8.143664 6.702927 6.311440 5.036700 3.939254 47 H 4.732637 3.419892 2.162426 1.085854 2.136045 48 H 2.822149 2.163823 1.087037 2.150131 3.410542 49 H 1.100483 2.131412 2.874393 4.117909 4.694805 50 H 1.096305 2.172075 2.891976 4.250500 4.949695 6 7 8 9 10 6 C 0.000000 7 C 1.385858 0.000000 8 C 2.364807 1.516259 0.000000 9 C 3.552209 2.448351 1.547729 0.000000 10 C 4.152185 2.788951 2.483507 1.559112 0.000000 11 H 5.151689 3.815973 3.432126 2.155633 1.102879 12 N 4.598140 3.279349 2.841855 2.506756 1.480882 13 C 4.593566 3.499963 2.574567 2.680171 2.485280 14 C 3.345626 2.564878 1.563179 2.531190 2.948832 15 H 3.162417 2.572812 2.183315 3.367806 3.518315 16 H 3.892093 3.394201 2.193999 3.150237 3.857186 17 H 5.271430 4.265276 3.495692 3.768073 3.401641 18 H 5.272253 4.212900 3.010868 2.764052 2.855068 19 C 6.008371 4.669099 4.271206 3.692516 2.442844 20 H 6.482850 5.221696 4.840876 4.531313 3.383925 21 H 6.669945 5.328224 4.690371 3.853621 2.821472 22 H 6.269392 4.907834 4.797898 4.123595 2.640652 23 C 3.760667 2.963981 2.515205 1.510092 2.580272 24 C 3.600615 3.295423 2.863722 2.472235 3.787025 25 C 3.275128 3.316178 2.587048 2.885313 4.380390 26 C 2.277038 2.350104 1.561574 2.658686 3.939146 27 H 3.072903 3.217107 2.219631 3.340311 4.608875 28 O 1.363876 2.290454 2.421225 3.712052 4.717694 29 H 4.221571 4.121407 3.059228 3.142815 4.701558 30 O 3.651210 4.166817 3.774624 4.265522 5.697740 31 C 4.996939 5.477237 4.911390 5.237693 6.745326 32 O 5.768286 6.021350 5.195890 5.287834 6.835629 33 C 5.685990 6.431297 6.102608 6.572252 8.027056 34 H 5.452170 6.367306 6.115181 6.827528 8.245820 35 H 5.681454 6.456415 6.344071 6.736105 8.105274 36 H 6.738365 7.431621 6.988230 7.370105 8.866101 37 H 4.288681 4.151549 3.917399 3.478493 4.669348 38 H 4.531634 3.660438 3.452641 2.249771 2.767763 39 H 4.432341 3.416868 2.183836 1.099837 2.160425 40 O 2.445203 3.700630 4.803215 5.938116 6.440987 41 C 3.041432 4.348685 5.213460 6.554211 7.132443 42 O 3.013455 4.161921 4.850946 6.315139 6.846237 43 C 4.398582 5.754029 6.567309 7.869343 8.541603 44 H 5.079784 6.410976 7.095775 8.487563 9.181365 45 H 4.945937 6.248564 7.236213 8.469831 9.016530 46 H 4.518981 5.902436 6.605886 7.818638 8.643849 47 H 3.367223 3.829115 5.326934 6.077875 5.965606 48 H 3.859238 3.373106 4.754696 4.969482 4.314675 49 H 4.253880 3.127024 3.708240 2.982739 2.181641 50 H 4.548546 3.300324 3.896711 3.504491 2.161843 11 12 13 14 15 11 H 0.000000 12 N 2.124081 0.000000 13 C 3.158161 1.454461 0.000000 14 C 3.885640 2.456765 1.534493 0.000000 15 H 4.545297 2.858531 2.166229 1.094434 0.000000 16 H 4.686937 3.375419 2.148305 1.097182 1.762342 17 H 4.023809 2.073349 1.096228 2.159731 2.377340 18 H 3.230479 2.144581 1.109587 2.183383 3.058730 19 C 2.472917 1.451512 2.429378 3.770590 4.115207 20 H 3.553839 2.094371 2.653857 4.019889 4.173260 21 H 2.489792 2.148942 2.794266 4.238351 4.792302 22 H 2.504100 2.096613 3.369717 4.539495 4.784862 23 C 2.826885 3.868960 4.190258 3.873689 4.626045 24 C 4.146052 4.939354 5.000792 4.329376 5.035375 25 C 4.952175 5.181880 4.835677 3.837064 4.509113 26 C 4.777396 4.379198 3.873595 2.584870 3.073727 27 H 5.431293 4.782451 3.952852 2.611613 3.101639 28 O 5.665494 5.126780 4.772527 3.345089 3.369709 29 H 5.145234 5.393357 4.859845 4.018350 4.846046 30 O 6.297224 6.509915 6.150055 4.988302 5.485823 31 C 7.227494 7.560532 7.097770 6.009796 6.597141 32 O 7.185228 7.625635 7.087034 6.175407 6.912310 33 C 8.560467 8.850851 8.409521 7.206478 7.652677 34 H 8.894908 8.938539 8.417439 7.094882 7.409473 35 H 8.613042 9.051017 8.776638 7.594516 8.000087 36 H 9.333469 9.686545 9.184456 8.032760 8.538322 37 H 4.902649 5.921336 6.067939 5.407148 6.075795 38 H 2.664832 4.212545 4.815350 4.735584 5.449707 39 H 2.421566 2.751998 2.561884 2.695247 3.719767 40 O 7.406048 6.882972 6.933855 5.640011 5.205193 41 C 8.162551 7.353127 7.164132 5.759296 5.206334 42 O 7.922440 6.838183 6.495485 5.084099 4.414347 43 C 9.543269 8.831056 8.611764 7.170149 6.658072 44 H 10.214894 9.334627 8.980164 7.510773 6.940846 45 H 10.000705 9.347428 9.268218 7.888824 7.328696 46 H 9.591635 9.072617 8.834866 7.369877 7.008385 47 H 6.817816 6.437595 6.993781 6.126264 5.617601 48 H 4.968133 4.858639 5.839293 5.493931 5.181816 49 H 2.375105 3.380990 4.546005 4.652375 4.940334 50 H 2.585035 2.542168 3.890995 4.266430 4.305243 16 17 18 19 20 16 H 0.000000 17 H 2.579277 0.000000 18 H 2.372618 1.759723 0.000000 19 C 4.565077 2.593546 2.785097 0.000000 20 H 4.734135 2.340107 3.106751 1.095740 0.000000 21 H 4.864976 3.040495 2.697064 1.108670 1.783310 22 H 5.441113 3.578859 3.796868 1.095757 1.768759 23 C 4.384595 5.277170 4.192951 4.933497 5.871976 24 C 4.617124 6.066424 4.979054 6.123404 6.993509 25 C 3.817768 5.805331 4.806320 6.494123 7.203191 26 C 2.608152 4.710833 4.104095 5.792962 6.331077 27 H 2.181038 4.646345 4.068233 6.148651 6.559356 28 O 3.503587 5.475674 5.244419 6.577933 7.042112 29 H 3.770155 5.808983 4.591060 6.608759 7.298063 30 O 4.882898 7.063503 6.179076 7.863037 8.545917 31 C 5.733588 8.007697 6.956669 8.856679 9.552894 32 O 5.799068 8.004141 6.758374 8.821990 9.533373 33 C 6.932452 9.282154 8.355286 10.192912 10.868773 34 H 6.775691 9.207637 8.455752 10.330829 10.921776 35 H 7.467032 9.691294 8.792713 10.387451 11.117547 36 H 7.670611 10.053807 9.030657 10.992631 11.675092 37 H 5.679973 7.139664 6.021747 7.046898 7.962831 38 H 5.339350 5.882050 4.805164 5.048569 6.075942 39 H 3.016665 3.629348 2.196497 3.726402 4.523144 40 O 6.070824 7.477781 7.676578 8.231794 8.627557 41 C 6.004406 7.574892 7.907021 8.722854 8.987873 42 O 5.256705 6.777000 7.266115 8.184472 8.331814 43 C 7.317817 9.033802 9.304336 10.213080 10.493056 44 H 7.543653 9.307037 9.665188 10.710418 10.903537 45 H 8.145094 9.685119 10.019595 10.687083 10.973938 46 H 7.456917 9.359350 9.428267 10.489297 10.858107 47 H 6.921404 7.483154 7.886389 7.523650 7.929804 48 H 6.510922 6.359952 6.706139 5.654229 6.166746 49 H 5.626160 5.370368 5.028321 4.047543 4.963739 50 H 5.345202 4.420939 4.616750 2.975175 3.658737 21 22 23 24 25 21 H 0.000000 22 H 1.780346 0.000000 23 C 5.017038 5.151758 0.000000 24 C 6.222686 6.411800 1.335353 0.000000 25 C 6.634811 6.977979 2.479344 1.509166 0.000000 26 C 6.122656 6.350014 2.983512 2.576131 1.548772 27 H 6.419980 6.846521 3.865183 3.444038 2.158544 28 O 7.091982 7.012687 3.873823 3.358080 2.493481 29 H 6.588365 7.204927 2.905655 2.122681 1.097324 30 O 8.055755 8.307269 3.664949 2.432465 1.441155 31 C 8.923177 9.353737 4.560485 3.283893 2.391869 32 O 8.740409 9.382236 4.659754 3.512212 2.717795 33 C 10.330525 10.647804 5.828173 4.506786 3.706084 34 H 10.554391 10.817631 6.263668 4.992036 3.985993 35 H 10.567212 10.736904 5.815876 4.490540 4.001471 36 H 11.051737 11.483431 6.608623 5.293840 4.516186 37 H 7.112753 7.244716 2.118854 1.086860 2.223696 38 H 5.070543 5.067546 1.088322 2.106900 3.475613 39 H 3.605959 4.347510 2.126597 2.931194 3.138478 40 O 8.990076 8.359122 5.859127 5.428411 5.080721 41 C 9.489112 8.978092 6.672601 6.185877 5.526443 42 O 8.963503 8.537842 6.697781 6.331857 5.534188 43 C 10.957660 10.460052 7.829521 7.171389 6.468222 44 H 11.457151 11.030312 8.570418 7.907992 7.052885 45 H 11.483013 10.834073 8.368282 7.769410 7.230752 46 H 11.154755 10.752903 7.606811 6.793692 6.077924 47 H 8.412515 7.322775 6.041745 6.109803 6.321112 48 H 6.530508 5.213827 5.072197 5.665332 6.278731 49 H 4.536407 3.646881 2.933687 4.007252 5.038148 50 H 3.790484 2.448022 4.124738 5.234253 5.935579 26 27 28 29 30 26 C 0.000000 27 H 1.091856 0.000000 28 O 1.458147 2.031647 0.000000 29 H 2.142741 2.291597 3.342488 0.000000 30 O 2.427991 2.843557 2.666966 2.053355 0.000000 31 C 3.549723 3.686356 3.929111 2.422142 1.358420 32 O 3.980083 3.975414 4.705211 2.243666 2.273026 33 C 4.661326 4.779648 4.629763 3.903045 2.353926 34 H 4.597372 4.597579 4.323917 4.267116 2.608880 35 H 5.012024 5.339655 4.824722 4.402875 2.634812 36 H 5.548348 5.556496 5.640641 4.500732 3.284952 37 H 3.493713 4.334546 4.052426 2.770021 2.585914 38 H 4.050269 4.951729 4.826081 3.868149 4.529497 39 H 3.052614 3.436488 4.344001 3.000621 4.579466 40 O 4.364300 4.966756 2.966652 6.096668 4.785705 41 C 4.613431 4.929149 3.170317 6.422716 5.159910 42 O 4.361646 4.488430 3.057250 6.316353 5.381111 43 C 5.766823 6.014561 4.330357 7.342389 5.800690 44 H 6.251156 6.321735 4.869427 7.834637 6.386848 45 H 6.568132 6.923061 5.112671 8.168570 6.580048 46 H 5.619373 5.884889 4.246470 6.934788 5.210133 47 H 5.613457 6.436127 4.581124 7.366043 6.448155 48 H 5.651689 6.571076 5.199516 7.190548 6.889814 49 H 4.860650 5.811517 5.181436 5.676864 6.051301 50 H 5.323451 6.102820 5.587893 6.510188 7.038373 31 32 33 34 35 31 C 0.000000 32 O 1.210907 0.000000 33 C 1.510057 2.422795 0.000000 34 H 2.147511 3.133773 1.094544 0.000000 35 H 2.147132 3.117899 1.094923 1.763874 0.000000 36 H 2.137458 2.577575 1.090512 1.790704 1.788559 37 H 3.185841 3.458107 4.216639 4.868755 3.999787 38 H 5.347279 5.408893 6.550458 7.074746 6.410479 39 H 5.336014 5.146006 6.774812 7.078388 7.072028 40 O 5.985461 7.040812 6.072842 5.589909 5.833994 41 C 6.255131 7.298146 6.257528 5.568958 6.204015 42 O 6.482745 7.408904 6.668653 5.954331 6.788785 43 C 6.700339 7.826704 6.355463 5.550538 6.228843 44 H 7.199126 8.281215 6.821598 5.908345 6.828803 45 H 7.513518 8.668016 7.124648 6.383048 6.861973 46 H 5.978786 7.143859 5.465298 4.663676 5.285792 47 H 7.755697 8.681830 8.081800 7.824422 7.697543 48 H 8.208816 8.876528 8.912704 8.889009 8.585888 49 H 7.183884 7.495885 8.242920 8.519120 8.027780 50 H 8.243547 8.552369 9.337044 9.462469 9.238908 36 37 38 39 40 36 H 0.000000 37 H 4.942379 0.000000 38 H 7.296301 2.457411 0.000000 39 H 7.455622 3.910442 2.801162 0.000000 40 O 7.144623 5.755913 6.481238 6.842401 0.000000 41 C 7.274324 6.608947 7.426868 7.340022 1.373729 42 O 7.655940 6.924594 7.531468 7.011207 2.278399 43 C 7.291922 7.431795 8.564309 8.631467 2.357338 44 H 7.687009 8.232274 9.371873 9.174865 3.290812 45 H 8.069647 7.963976 9.006895 9.310050 2.603957 46 H 6.368493 6.930214 8.337810 8.544685 2.640116 47 H 9.169446 6.440545 6.311631 7.142859 2.599711 48 H 9.963607 6.112928 5.052955 6.030926 4.547645 49 H 9.155157 4.509926 2.559069 3.897158 6.007261 50 H 10.282230 5.942894 4.019542 4.301532 6.331731 41 42 43 44 45 41 C 0.000000 42 O 1.204456 0.000000 43 C 1.508787 2.424624 0.000000 44 H 2.134407 2.584161 1.090403 0.000000 45 H 2.149798 3.141620 1.094685 1.790005 0.000000 46 H 2.144504 3.110254 1.094948 1.788228 1.765147 47 H 3.665621 4.162362 4.624950 5.504151 4.385721 48 H 5.600288 5.765065 6.816556 7.651692 6.763139 49 H 7.033399 7.073056 8.326451 9.152134 8.566609 50 H 7.162405 6.965285 8.579076 9.284330 8.815597 46 47 48 49 50 46 H 0.000000 47 H 5.066658 0.000000 48 H 7.167655 2.483495 0.000000 49 H 8.399757 4.907750 2.925801 0.000000 50 H 8.858869 5.013696 2.811490 1.756997 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.912029 -0.746890 1.481008 2 6 0 1.613862 -1.424656 1.089789 3 6 0 1.096980 -2.564402 1.727359 4 6 0 -0.208285 -2.991526 1.471481 5 6 0 -1.058159 -2.262823 0.633983 6 6 0 -0.547405 -1.123470 0.020678 7 6 0 0.788992 -0.789872 0.173512 8 6 0 1.086017 0.452128 -0.643956 9 6 0 2.012900 1.329831 0.231254 10 6 0 3.256651 0.450046 0.562755 11 1 0 3.975762 1.097817 1.091542 12 7 0 3.877178 -0.081494 -0.672325 13 6 0 3.320969 0.414299 -1.921435 14 6 0 1.814291 0.131518 -1.989449 15 1 0 1.644653 -0.917960 -2.249461 16 1 0 1.386558 0.736645 -2.798568 17 1 0 3.823578 -0.106393 -2.744831 18 1 0 3.517475 1.494544 -2.081560 19 6 0 5.327776 -0.048435 -0.632839 20 1 0 5.735465 -0.598432 -1.488372 21 1 0 5.746830 0.977763 -0.654301 22 1 0 5.689199 -0.537415 0.278728 23 6 0 1.272040 1.845007 1.442079 24 6 0 -0.018323 2.177950 1.356763 25 6 0 -0.747829 2.145484 0.036025 26 6 0 -0.371457 0.958387 -0.884758 27 1 0 -0.540716 1.258356 -1.920866 28 8 0 -1.248464 -0.188958 -0.683140 29 1 0 -0.500766 3.064263 -0.510715 30 8 0 -2.175404 2.137782 0.233252 31 6 0 -2.829850 3.320978 0.102665 32 8 0 -2.294025 4.370503 -0.176055 33 6 0 -4.307062 3.129377 0.350468 34 1 0 -4.709201 2.380290 -0.338865 35 1 0 -4.471175 2.758420 1.367480 36 1 0 -4.825114 4.079329 0.214714 37 1 0 -0.566620 2.562640 2.212712 38 1 0 1.805266 1.943682 2.385678 39 1 0 2.366779 2.195864 -0.347016 40 8 0 -2.398736 -2.632579 0.544303 41 6 0 -2.921873 -2.881593 -0.701270 42 8 0 -2.275668 -2.876214 -1.717686 43 6 0 -4.400857 -3.156228 -0.584565 44 1 0 -4.802286 -3.397788 -1.569189 45 1 0 -4.579964 -3.985871 0.106774 46 1 0 -4.912226 -2.276280 -0.180702 47 1 0 -0.608303 -3.872950 1.963573 48 1 0 1.704544 -3.107903 2.446471 49 1 0 2.817048 -0.402920 2.522030 50 1 0 3.752897 -1.450175 1.466339 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2379746 0.1768095 0.1217421 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2651.5256277601 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 3.14D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000299 0.000125 0.001327 Ang= 0.16 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) = -1244.93270360 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 0.000034085 -0.000007391 0.000340014 2 6 -0.000203439 0.000072234 -0.000528823 3 6 0.000287002 0.000105343 0.000101222 4 6 0.000331427 -0.000208467 -0.000251864 5 6 -0.000186421 -0.000398222 0.000120761 6 6 0.000448923 0.000463839 0.000556192 7 6 -0.000365770 -0.000320956 -0.000359011 8 6 0.000352864 0.000400162 0.000247453 9 6 -0.000079149 0.000455247 0.000180342 10 6 0.000268914 0.000704196 0.000031605 11 1 0.000119443 -0.000145655 -0.000032590 12 7 -0.000040574 -0.000167913 0.000048369 13 6 -0.000324302 0.000102776 0.000185188 14 6 -0.000288731 -0.000442209 -0.000161927 15 1 0.000112547 -0.000014627 -0.000021717 16 1 0.000108148 0.000098775 0.000025765 17 1 0.000072978 -0.000070248 0.000000696 18 1 0.000062943 -0.000064009 -0.000104931 19 6 -0.000067392 0.000001982 -0.000138727 20 1 -0.000031053 0.000005923 0.000052467 21 1 0.000022146 -0.000009416 0.000015921 22 1 0.000025585 0.000044854 0.000010067 23 6 -0.000056073 -0.000432867 0.000123980 24 6 0.000164360 -0.000242716 0.000271792 25 6 -0.000202647 0.000208845 -0.000283168 26 6 -0.000058875 -0.000510767 -0.000212923 27 1 -0.000122223 0.000036705 -0.000048344 28 8 -0.000118157 -0.000141226 0.000131180 29 1 0.000052357 0.000145188 0.000098429 30 8 0.000744366 0.000661845 -0.000365398 31 6 -0.000460908 -0.000370328 0.000329128 32 8 0.000010862 0.000017275 -0.000057796 33 6 -0.000194948 0.000245745 -0.000000486 34 1 0.000099806 -0.000081939 -0.000005162 35 1 0.000109272 -0.000083286 0.000028936 36 1 0.000010866 -0.000040255 -0.000067808 37 1 -0.000189952 0.000106264 0.000119229 38 1 -0.000014951 -0.000086800 -0.000138777 39 1 0.000009250 -0.000260266 -0.000037827 40 8 -0.000348932 0.000568150 -0.000152043 41 6 -0.000381161 0.000077254 -0.000035960 42 8 0.000160147 0.000031347 -0.000075874 43 6 0.000109607 -0.000340525 0.000276336 44 1 0.000017327 -0.000023214 0.000001308 45 1 0.000063023 0.000142489 -0.000020640 46 1 0.000028295 0.000036987 -0.000117850 47 1 -0.000013905 -0.000049010 0.000077628 48 1 0.000059088 -0.000045242 0.000016895 49 1 -0.000101191 -0.000068390 0.000020192 50 1 -0.000034877 -0.000107479 -0.000191449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744366 RMS 0.000225856 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 0.000459511 RMS 0.000108938 Search for a local minimum. Step number 10 out of a maximum of 300 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 7 8 9 10 DE= -7.00D-05 DEPred=-3.60D-05 R= 1.94D+00 TightC=F SS= 1.41D+00 RLast= 6.45D-02 DXNew= 9.8578D-01 1.9335D-01 Trust test= 1.94D+00 RLast= 6.45D-02 DXMaxT set to 5.86D-01 ITU= 1 1 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00090 0.00402 0.00560 0.00571 0.00599 Eigenvalues --- 0.00756 0.00953 0.01063 0.01180 0.01279 Eigenvalues --- 0.01320 0.01557 0.01777 0.01873 0.01953 Eigenvalues --- 0.02149 0.02223 0.02295 0.02582 0.02647 Eigenvalues --- 0.02776 0.02799 0.02830 0.02872 0.03044 Eigenvalues --- 0.03534 0.03728 0.03916 0.04099 0.04268 Eigenvalues --- 0.04508 0.04651 0.04745 0.04804 0.04974 Eigenvalues --- 0.05158 0.05368 0.05514 0.05701 0.05792 Eigenvalues --- 0.06154 0.06534 0.07087 0.07094 0.07171 Eigenvalues --- 0.07309 0.07367 0.07383 0.07412 0.07540 Eigenvalues --- 0.07999 0.08333 0.08482 0.09153 0.09310 Eigenvalues --- 0.09333 0.09456 0.10150 0.11087 0.12836 Eigenvalues --- 0.14683 0.15430 0.15656 0.15970 0.15982 Eigenvalues --- 0.15994 0.15999 0.16000 0.16003 0.16008 Eigenvalues --- 0.16018 0.16045 0.16067 0.16627 0.16712 Eigenvalues --- 0.16785 0.16892 0.18867 0.19577 0.20873 Eigenvalues --- 0.21832 0.22510 0.23863 0.24129 0.24509 Eigenvalues --- 0.24717 0.24846 0.24974 0.25006 0.25019 Eigenvalues --- 0.25438 0.25638 0.26046 0.26871 0.26880 Eigenvalues --- 0.27674 0.28113 0.28950 0.29800 0.30485 Eigenvalues --- 0.30791 0.30866 0.31046 0.31632 0.31789 Eigenvalues --- 0.31821 0.31912 0.31976 0.31988 0.32040 Eigenvalues --- 0.32051 0.32071 0.32083 0.32098 0.32129 Eigenvalues --- 0.32144 0.32166 0.32191 0.32196 0.32209 Eigenvalues --- 0.32238 0.32707 0.33260 0.33291 0.33357 Eigenvalues --- 0.33525 0.35979 0.36284 0.37656 0.38700 Eigenvalues --- 0.41564 0.45767 0.47418 0.50017 0.51781 Eigenvalues --- 0.52089 0.52277 0.53840 0.54404 0.55253 Eigenvalues --- 0.56194 0.60585 0.99668 0.99895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.44391700D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.06812 -1.78807 -0.19520 -0.12677 0.04192 Iteration 1 RMS(Cart)= 0.07310046 RMS(Int)= 0.01683235 Iteration 2 RMS(Cart)= 0.05433656 RMS(Int)= 0.00304643 Iteration 3 RMS(Cart)= 0.00423566 RMS(Int)= 0.00007421 Iteration 4 RMS(Cart)= 0.00002226 RMS(Int)= 0.00007355 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86445 -0.00021 -0.00049 -0.00144 -0.00186 2.86259 R2 2.92426 -0.00012 -0.00002 -0.00112 -0.00105 2.92321 R3 2.07961 -0.00011 -0.00060 -0.00097 -0.00157 2.07804 R4 2.07172 0.00015 0.00029 0.00080 0.00110 2.07281 R5 2.65416 0.00045 0.00131 0.00254 0.00385 2.65801 R6 2.62048 0.00019 0.00067 0.00132 0.00188 2.62236 R7 2.63996 0.00012 0.00093 0.00128 0.00228 2.64224 R8 2.05420 0.00005 0.00002 0.00014 0.00017 2.05437 R9 2.64204 0.00043 0.00222 0.00429 0.00658 2.64862 R10 2.05197 0.00003 -0.00020 -0.00020 -0.00039 2.05157 R11 2.62878 -0.00038 0.00024 -0.00009 0.00015 2.62894 R12 2.63338 -0.00005 -0.00233 -0.00528 -0.00761 2.62577 R13 2.61889 0.00031 0.00097 0.00234 0.00332 2.62221 R14 2.57735 0.00003 0.00289 0.00302 0.00606 2.58341 R15 2.86532 -0.00012 0.00078 0.00054 0.00115 2.86647 R16 2.92478 -0.00011 -0.00086 -0.00198 -0.00297 2.92181 R17 2.95398 0.00035 0.00276 0.00478 0.00754 2.96152 R18 2.95095 -0.00007 -0.00105 -0.00206 -0.00334 2.94761 R19 2.94629 -0.00001 -0.00089 -0.00075 -0.00160 2.94469 R20 2.85366 -0.00037 -0.00089 -0.00343 -0.00424 2.84942 R21 2.07839 0.00000 -0.00084 -0.00104 -0.00188 2.07651 R22 2.08414 -0.00003 -0.00086 -0.00080 -0.00166 2.08248 R23 2.79846 0.00025 0.00509 0.00626 0.01135 2.80982 R24 2.74853 0.00011 0.00280 0.00380 0.00661 2.75514 R25 2.74296 0.00004 0.00214 0.00264 0.00478 2.74774 R26 2.89977 -0.00008 -0.00108 -0.00101 -0.00207 2.89771 R27 2.07157 0.00005 -0.00011 -0.00002 -0.00014 2.07144 R28 2.09682 -0.00003 -0.00089 -0.00113 -0.00202 2.09480 R29 2.06818 0.00005 -0.00018 -0.00027 -0.00045 2.06774 R30 2.07337 -0.00009 -0.00026 -0.00061 -0.00087 2.07250 R31 2.07065 0.00000 -0.00014 -0.00025 -0.00038 2.07026 R32 2.09508 -0.00003 -0.00048 -0.00062 -0.00110 2.09398 R33 2.07068 0.00003 -0.00016 -0.00008 -0.00023 2.07045 R34 2.52345 0.00009 0.00001 -0.00003 0.00006 2.52351 R35 2.05663 0.00005 -0.00004 0.00011 0.00007 2.05670 R36 2.85191 -0.00036 -0.00162 -0.00453 -0.00613 2.84578 R37 2.05387 0.00007 0.00002 0.00095 0.00097 2.05484 R38 2.92675 0.00040 0.00511 0.01017 0.01523 2.94199 R39 2.07364 -0.00007 -0.00042 -0.00161 -0.00203 2.07161 R40 2.72339 0.00006 -0.00251 -0.00264 -0.00515 2.71824 R41 2.06331 0.00008 0.00007 0.00045 0.00053 2.06383 R42 2.75550 0.00006 -0.00335 -0.00428 -0.00760 2.74790 R43 2.56704 0.00012 0.00190 0.00426 0.00616 2.57320 R44 2.28828 0.00003 -0.00005 -0.00046 -0.00050 2.28778 R45 2.85359 -0.00002 -0.00045 -0.00090 -0.00134 2.85225 R46 2.06839 0.00005 0.00005 0.00025 0.00030 2.06868 R47 2.06910 0.00006 -0.00004 0.00013 0.00010 2.06920 R48 2.06077 -0.00005 -0.00041 -0.00085 -0.00126 2.05951 R49 2.59597 0.00008 -0.00115 -0.00142 -0.00258 2.59340 R50 2.27609 -0.00009 -0.00017 -0.00039 -0.00056 2.27553 R51 2.85119 0.00009 0.00029 0.00049 0.00078 2.85197 R52 2.06056 0.00001 -0.00032 -0.00041 -0.00073 2.05984 R53 2.06866 0.00005 -0.00002 -0.00017 -0.00018 2.06847 R54 2.06915 0.00002 0.00004 0.00038 0.00042 2.06957 A1 1.96430 0.00000 0.00046 0.00019 0.00060 1.96490 A2 1.88598 0.00002 0.00166 0.00238 0.00403 1.89001 A3 1.94613 0.00010 0.00015 0.00137 0.00153 1.94766 A4 1.91643 -0.00007 0.00080 0.00042 0.00119 1.91762 A5 1.89383 -0.00008 -0.00397 -0.00520 -0.00912 1.88471 A6 1.85393 0.00003 0.00101 0.00095 0.00194 1.85587 A7 2.16622 0.00008 0.00016 0.00038 0.00070 2.16692 A8 2.06610 -0.00004 0.00092 0.00137 0.00217 2.06827 A9 2.04037 -0.00004 -0.00086 -0.00126 -0.00219 2.03818 A10 2.10459 -0.00005 -0.00026 -0.00074 -0.00104 2.10356 A11 2.09479 0.00007 0.00143 0.00221 0.00365 2.09844 A12 2.08348 -0.00002 -0.00120 -0.00146 -0.00264 2.08084 A13 2.11568 -0.00005 0.00088 0.00145 0.00235 2.11804 A14 2.10525 0.00009 0.00040 0.00216 0.00255 2.10780 A15 2.06078 -0.00004 -0.00127 -0.00354 -0.00483 2.05595 A16 2.05759 0.00008 -0.00048 -0.00067 -0.00119 2.05640 A17 2.07720 0.00038 -0.00214 -0.00800 -0.01014 2.06706 A18 2.14380 -0.00046 0.00236 0.00815 0.01052 2.15432 A19 2.09739 0.00010 -0.00055 -0.00119 -0.00180 2.09559 A20 2.21427 -0.00003 0.00166 0.00261 0.00447 2.21874 A21 1.96888 -0.00007 -0.00121 -0.00137 -0.00274 1.96613 A22 2.13684 -0.00005 0.00214 0.00291 0.00516 2.14199 A23 2.23278 0.00005 -0.00140 -0.00155 -0.00299 2.22979 A24 1.90352 -0.00001 -0.00102 -0.00232 -0.00345 1.90008 A25 1.85143 -0.00004 0.00058 0.00311 0.00370 1.85512 A26 1.96852 -0.00002 -0.00236 -0.00311 -0.00542 1.96310 A27 1.73743 0.00006 -0.00111 -0.00096 -0.00215 1.73527 A28 1.90079 0.00002 0.00224 0.00064 0.00289 1.90368 A29 2.05138 -0.00004 -0.00160 -0.00191 -0.00353 2.04785 A30 1.94830 0.00001 0.00162 0.00188 0.00354 1.95184 A31 1.85247 0.00002 -0.00074 -0.00058 -0.00133 1.85114 A32 1.93165 0.00003 0.00241 0.00571 0.00804 1.93969 A33 1.91975 -0.00002 -0.00014 -0.00218 -0.00236 1.91738 A34 1.99698 -0.00009 -0.00269 -0.00529 -0.00791 1.98907 A35 1.87491 -0.00004 -0.00056 -0.00261 -0.00313 1.87178 A36 1.88683 0.00009 0.00164 0.00456 0.00619 1.89302 A37 1.96598 0.00010 0.00004 0.00113 0.00110 1.96708 A38 1.89126 -0.00005 -0.00113 -0.00082 -0.00193 1.88933 A39 1.88661 -0.00002 0.00021 -0.00090 -0.00067 1.88594 A40 1.86571 0.00008 0.00081 0.00269 0.00353 1.86924 A41 1.93851 -0.00010 0.00096 -0.00076 0.00022 1.93873 A42 1.91503 -0.00001 -0.00099 -0.00140 -0.00240 1.91263 A43 2.01936 0.00010 -0.00025 0.00004 -0.00026 2.01910 A44 1.96915 -0.00005 -0.00142 -0.00281 -0.00427 1.96487 A45 1.97989 -0.00006 -0.00249 -0.00302 -0.00554 1.97435 A46 1.92915 -0.00008 -0.00190 -0.00312 -0.00503 1.92412 A47 1.88370 -0.00001 -0.00085 -0.00229 -0.00315 1.88055 A48 1.96934 -0.00005 0.00026 0.00004 0.00031 1.96965 A49 1.90642 0.00003 0.00033 0.00029 0.00061 1.90702 A50 1.92506 0.00013 0.00179 0.00446 0.00627 1.93133 A51 1.84713 -0.00001 0.00042 0.00063 0.00105 1.84818 A52 1.96222 -0.00001 0.00048 0.00023 0.00069 1.96291 A53 1.90599 -0.00002 0.00032 -0.00071 -0.00040 1.90559 A54 1.91772 -0.00006 0.00108 0.00001 0.00107 1.91879 A55 1.91711 0.00001 -0.00414 -0.00472 -0.00887 1.90824 A56 1.89002 0.00004 0.00200 0.00398 0.00599 1.89601 A57 1.86842 0.00004 0.00026 0.00128 0.00155 1.86997 A58 1.91682 -0.00007 0.00007 -0.00035 -0.00027 1.91655 A59 1.98046 0.00002 -0.00080 -0.00099 -0.00179 1.97866 A60 1.91995 -0.00004 -0.00120 -0.00150 -0.00270 1.91724 A61 1.88478 0.00002 0.00072 0.00111 0.00183 1.88661 A62 1.87845 0.00006 0.00101 0.00170 0.00271 1.88116 A63 1.88019 0.00001 0.00034 0.00023 0.00056 1.88075 A64 2.10355 0.00010 0.00085 0.00209 0.00286 2.10641 A65 2.07802 -0.00020 -0.00196 -0.00416 -0.00607 2.07195 A66 2.10161 0.00010 0.00111 0.00206 0.00322 2.10482 A67 2.11489 -0.00004 0.00011 0.00367 0.00366 2.11856 A68 2.12400 0.00023 0.00189 0.00442 0.00637 2.13037 A69 2.04089 -0.00020 -0.00192 -0.00794 -0.00980 2.03109 A70 2.00349 -0.00005 0.00236 0.00408 0.00612 2.00960 A71 1.88514 0.00012 0.00199 0.00854 0.01064 1.89578 A72 1.93818 -0.00022 -0.00342 -0.01872 -0.02206 1.91612 A73 1.86589 -0.00006 -0.00461 -0.00536 -0.00995 1.85594 A74 1.89440 0.00025 0.00245 0.01237 0.01503 1.90944 A75 1.87098 -0.00003 0.00112 -0.00081 0.00030 1.87128 A76 1.96451 -0.00003 0.00087 0.00331 0.00391 1.96843 A77 1.96068 0.00005 0.00088 0.00097 0.00199 1.96267 A78 1.85974 0.00004 -0.00051 -0.00141 -0.00215 1.85759 A79 1.89222 -0.00001 -0.00320 -0.00454 -0.00769 1.88453 A80 1.95491 -0.00004 0.00176 0.00007 0.00216 1.95707 A81 1.82776 0.00000 0.00030 0.00160 0.00190 1.82966 A82 1.87689 -0.00001 -0.00155 -0.00241 -0.00445 1.87244 A83 2.04814 -0.00006 0.00394 0.01160 0.01555 2.06368 A84 2.16986 -0.00003 0.00088 0.00424 0.00505 2.17491 A85 1.92303 -0.00001 -0.00060 -0.00287 -0.00354 1.91949 A86 2.19029 0.00004 -0.00012 -0.00140 -0.00160 2.18869 A87 1.92080 -0.00008 -0.00128 -0.00323 -0.00452 1.91628 A88 1.91988 -0.00002 -0.00091 -0.00122 -0.00214 1.91774 A89 1.91109 -0.00004 0.00023 0.00044 0.00067 1.91176 A90 1.87344 -0.00005 -0.00110 -0.00224 -0.00336 1.87008 A91 1.92115 0.00010 0.00131 0.00281 0.00412 1.92528 A92 1.91724 0.00008 0.00174 0.00342 0.00516 1.92239 A93 2.06326 -0.00029 0.00288 0.00366 0.00654 2.06980 A94 2.16522 -0.00018 -0.00095 -0.00209 -0.00311 2.16211 A95 1.91363 0.00007 -0.00012 0.00013 -0.00006 1.91356 A96 2.20434 0.00010 0.00114 0.00195 0.00302 2.20735 A97 1.90853 0.00004 -0.00065 -0.00021 -0.00087 1.90767 A98 1.92536 0.00004 0.00009 0.00156 0.00164 1.92700 A99 1.91776 -0.00019 -0.00068 -0.00371 -0.00440 1.91336 A100 1.92000 0.00004 0.00168 0.00440 0.00607 1.92607 A101 1.91682 0.00009 0.00088 0.00038 0.00125 1.91807 A102 1.87519 -0.00003 -0.00130 -0.00244 -0.00374 1.87145 D1 3.09918 0.00007 0.00731 0.00694 0.01433 3.11350 D2 -0.20274 0.00006 0.00881 0.01052 0.01939 -0.18335 D3 -1.06496 0.00000 0.00974 0.00922 0.01899 -1.04597 D4 1.91631 -0.00001 0.01124 0.01280 0.02405 1.94036 D5 0.96623 0.00010 0.01204 0.01257 0.02464 0.99087 D6 -2.33569 0.00009 0.01354 0.01615 0.02971 -2.30598 D7 0.73317 -0.00008 -0.00401 -0.00309 -0.00715 0.72602 D8 2.79356 0.00004 -0.00372 0.00038 -0.00338 2.79018 D9 -1.41529 -0.00002 -0.00541 -0.00224 -0.00768 -1.42296 D10 -1.36844 -0.00006 -0.00697 -0.00653 -0.01350 -1.38194 D11 0.69196 0.00007 -0.00667 -0.00306 -0.00973 0.68223 D12 2.76629 0.00001 -0.00837 -0.00568 -0.01403 2.75227 D13 2.89540 -0.00001 -0.00639 -0.00497 -0.01136 2.88404 D14 -1.32739 0.00012 -0.00609 -0.00150 -0.00759 -1.33499 D15 0.74694 0.00006 -0.00778 -0.00412 -0.01189 0.73505 D16 2.94349 -0.00006 0.00464 0.00800 0.01256 2.95605 D17 -0.17029 -0.00005 0.00584 0.00774 0.01352 -0.15677 D18 -0.03994 -0.00005 0.00301 0.00425 0.00721 -0.03273 D19 3.12946 -0.00004 0.00421 0.00399 0.00817 3.13764 D20 -2.83093 0.00006 -0.00739 -0.00832 -0.01562 -2.84655 D21 0.14169 0.00000 -0.00978 -0.01650 -0.02625 0.11544 D22 0.16191 0.00006 -0.00592 -0.00487 -0.01070 0.15120 D23 3.13453 0.00000 -0.00831 -0.01305 -0.02134 3.11319 D24 -0.05998 -0.00001 0.00092 -0.00047 0.00041 -0.05957 D25 3.14091 0.00002 0.00091 -0.00175 -0.00085 3.14007 D26 3.05397 -0.00002 -0.00023 -0.00016 -0.00044 3.05353 D27 -0.02832 0.00001 -0.00024 -0.00143 -0.00170 -0.03001 D28 0.04198 0.00005 -0.00192 -0.00257 -0.00444 0.03754 D29 -2.99970 0.00013 0.00073 0.00255 0.00328 -2.99642 D30 3.12574 0.00003 -0.00185 -0.00114 -0.00299 3.12275 D31 0.08406 0.00011 0.00079 0.00398 0.00473 0.08879 D32 0.07605 -0.00003 -0.00111 0.00169 0.00059 0.07664 D33 -2.98149 -0.00008 0.00063 0.00104 0.00178 -2.97971 D34 3.11365 -0.00006 -0.00414 -0.00466 -0.00886 3.10480 D35 0.05611 -0.00011 -0.00241 -0.00530 -0.00766 0.04845 D36 -2.19574 0.00019 0.02085 -0.08733 -0.06650 -2.26224 D37 1.05097 0.00024 0.02382 -0.08135 -0.05752 0.99345 D38 -0.18394 -0.00003 0.00505 0.00192 0.00690 -0.17704 D39 3.09846 0.00001 0.00714 0.00877 0.01590 3.11436 D40 2.88473 0.00001 0.00367 0.00267 0.00620 2.89093 D41 -0.11606 0.00005 0.00576 0.00952 0.01520 -0.10085 D42 2.92775 0.00002 -0.01560 -0.02153 -0.03710 2.89065 D43 -0.13503 -0.00003 -0.01398 -0.02213 -0.03599 -0.17102 D44 -0.56402 -0.00001 0.00406 0.01177 0.01574 -0.54828 D45 1.51528 -0.00002 0.00585 0.01279 0.01858 1.53385 D46 -2.70092 0.00002 0.00611 0.01313 0.01921 -2.68171 D47 2.42683 -0.00007 0.00220 0.00490 0.00700 2.43383 D48 -1.77706 -0.00007 0.00398 0.00591 0.00983 -1.76723 D49 0.28992 -0.00004 0.00424 0.00626 0.01047 0.30039 D50 1.00147 -0.00008 0.00178 -0.00307 -0.00123 1.00023 D51 -1.17484 0.00000 0.00411 0.00033 0.00448 -1.17036 D52 3.02453 -0.00012 0.00065 -0.00754 -0.00680 3.01773 D53 -1.12181 -0.00004 0.00302 -0.00152 0.00148 -1.12033 D54 2.98507 0.00003 0.00535 0.00188 0.00719 2.99226 D55 0.90126 -0.00008 0.00189 -0.00599 -0.00409 0.89717 D56 2.92443 -0.00005 0.00000 -0.00315 -0.00321 2.92122 D57 0.74813 0.00003 0.00233 0.00025 0.00250 0.75062 D58 -1.33569 -0.00009 -0.00114 -0.00762 -0.00878 -1.34447 D59 -1.77358 0.00001 -0.00550 -0.00258 -0.00810 -1.78168 D60 0.35890 0.00000 -0.01023 -0.00893 -0.01919 0.33971 D61 2.40335 0.00000 -0.00911 -0.00779 -0.01693 2.38642 D62 0.27683 -0.00004 -0.00475 -0.00018 -0.00491 0.27191 D63 2.40931 -0.00005 -0.00947 -0.00654 -0.01601 2.39330 D64 -1.82942 -0.00005 -0.00835 -0.00540 -0.01375 -1.84317 D65 2.57042 -0.00006 -0.00373 -0.00071 -0.00439 2.56604 D66 -1.58028 -0.00007 -0.00845 -0.00706 -0.01548 -1.59576 D67 0.46417 -0.00007 -0.00733 -0.00592 -0.01322 0.45096 D68 1.78780 -0.00004 -0.01011 -0.01814 -0.02822 1.75957 D69 -2.35350 -0.00004 -0.01302 -0.02090 -0.03392 -2.38742 D70 -0.36156 0.00000 -0.01251 -0.01932 -0.03190 -0.39346 D71 -0.19933 -0.00002 -0.00943 -0.02046 -0.02982 -0.22916 D72 1.94256 -0.00002 -0.01233 -0.02322 -0.03552 1.90704 D73 -2.34869 0.00003 -0.01182 -0.02164 -0.03350 -2.38219 D74 -2.41342 -0.00003 -0.01277 -0.02147 -0.03419 -2.44762 D75 -0.27153 -0.00003 -0.01567 -0.02423 -0.03989 -0.31142 D76 1.72041 0.00002 -0.01516 -0.02265 -0.03787 1.68254 D77 -1.17297 0.00006 -0.00097 0.00027 -0.00069 -1.17366 D78 3.03486 0.00001 -0.00013 -0.00111 -0.00123 3.03363 D79 0.94623 0.00003 0.00002 -0.00064 -0.00062 0.94561 D80 0.96238 0.00006 -0.00015 0.00375 0.00354 0.96593 D81 -1.11297 0.00001 0.00069 0.00237 0.00300 -1.10997 D82 3.08158 0.00003 0.00084 0.00284 0.00361 3.08520 D83 3.05706 0.00008 -0.00016 0.00436 0.00424 3.06129 D84 0.98170 0.00004 0.00068 0.00298 0.00370 0.98539 D85 -1.10693 0.00006 0.00083 0.00345 0.00431 -1.10262 D86 -0.62675 -0.00008 0.00280 0.01151 0.01444 -0.61231 D87 2.51744 -0.00001 0.00239 0.01088 0.01332 2.53076 D88 -2.71840 -0.00007 0.00385 0.01172 0.01577 -2.70263 D89 0.42579 0.00000 0.00344 0.01109 0.01465 0.44044 D90 1.47678 -0.00003 0.00511 0.01516 0.02040 1.49718 D91 -1.66222 0.00004 0.00471 0.01453 0.01928 -1.64294 D92 2.27331 0.00006 -0.00116 0.00319 0.00197 2.27529 D93 -1.68928 0.00003 -0.00671 -0.00427 -0.01103 -1.70031 D94 0.10825 0.00001 -0.00198 0.00288 0.00091 0.10916 D95 2.42885 -0.00002 -0.00753 -0.00458 -0.01209 2.41676 D96 -1.95071 -0.00002 -0.00295 0.00090 -0.00207 -1.95277 D97 0.36989 -0.00005 -0.00850 -0.00656 -0.01507 0.35482 D98 -0.99366 -0.00001 0.00053 -0.00285 -0.00233 -0.99599 D99 -3.07748 0.00001 0.00175 0.00001 0.00175 -3.07573 D100 1.17108 0.00006 0.00163 0.00066 0.00228 1.17337 D101 2.97388 0.00002 0.00561 0.00454 0.01014 2.98403 D102 0.89006 0.00003 0.00683 0.00740 0.01423 0.90429 D103 -1.14456 0.00008 0.00671 0.00805 0.01476 -1.12981 D104 2.97943 -0.00002 0.00171 0.00174 0.00343 2.98286 D105 -1.19256 -0.00002 0.00214 0.00224 0.00436 -1.18820 D106 0.91499 -0.00003 0.00116 0.00077 0.00191 0.91691 D107 -0.96415 0.00003 -0.00264 -0.00407 -0.00669 -0.97084 D108 1.14705 0.00003 -0.00221 -0.00357 -0.00576 1.14129 D109 -3.02858 0.00002 -0.00319 -0.00504 -0.00821 -3.03679 D110 0.76420 -0.00001 0.00362 0.00138 0.00501 0.76922 D111 -1.36197 0.00002 0.00583 0.00548 0.01130 -1.35067 D112 2.88632 -0.00005 0.00665 0.00428 0.01096 2.89728 D113 2.83425 -0.00004 0.00164 -0.00312 -0.00148 2.83277 D114 0.70808 -0.00002 0.00384 0.00098 0.00481 0.71289 D115 -1.32682 -0.00009 0.00467 -0.00022 0.00446 -1.32236 D116 -1.42576 0.00003 0.00336 0.00035 0.00372 -1.42205 D117 2.73125 0.00006 0.00556 0.00445 0.01001 2.74126 D118 0.69635 -0.00002 0.00639 0.00325 0.00966 0.70602 D119 -0.07733 -0.00001 -0.00125 -0.00363 -0.00479 -0.08212 D120 -3.12768 0.00009 -0.00226 -0.00525 -0.00756 -3.13524 D121 3.06163 -0.00008 -0.00084 -0.00300 -0.00367 3.05797 D122 0.01128 0.00002 -0.00186 -0.00462 -0.00644 0.00485 D123 0.67789 -0.00001 -0.00750 -0.02108 -0.02869 0.64919 D124 -1.40159 0.00001 -0.00455 -0.02291 -0.02755 -1.42914 D125 2.83474 0.00010 -0.00517 -0.01649 -0.02177 2.81297 D126 -2.55077 -0.00008 -0.00634 -0.01895 -0.02530 -2.57607 D127 1.65294 -0.00006 -0.00339 -0.02078 -0.02416 1.62877 D128 -0.39392 0.00003 -0.00401 -0.01436 -0.01838 -0.41230 D129 -0.48933 0.00001 0.01184 0.03100 0.04293 -0.44640 D130 -2.66920 -0.00002 0.01247 0.03080 0.04335 -2.62585 D131 1.60588 0.00000 0.01305 0.03156 0.04448 1.65035 D132 1.60087 0.00008 0.01255 0.04049 0.05306 1.65393 D133 -0.57900 0.00005 0.01318 0.04029 0.05348 -0.52553 D134 -2.58711 0.00008 0.01376 0.04105 0.05460 -2.53250 D135 -2.66933 0.00014 0.01269 0.04291 0.05564 -2.61368 D136 1.43398 0.00011 0.01332 0.04271 0.05606 1.49004 D137 -0.57412 0.00014 0.01390 0.04347 0.05719 -0.51693 D138 1.73225 0.00041 0.06308 0.29515 0.35844 2.09069 D139 -2.33291 0.00036 0.06549 0.29618 0.36149 -1.97142 D140 -0.32323 0.00040 0.06191 0.29569 0.35756 0.03432 D141 0.32091 0.00001 0.01641 0.02556 0.04191 0.36282 D142 -1.83443 0.00005 0.01458 0.02235 0.03715 -1.79729 D143 2.40162 0.00008 0.01732 0.02679 0.04410 2.44571 D144 0.00953 -0.00003 0.00541 0.00954 0.01497 0.02449 D145 -3.13505 0.00002 0.00221 0.00141 0.00360 -3.13145 D146 -0.99936 0.00002 0.00054 -0.00129 -0.00076 -1.00012 D147 1.06130 -0.00009 -0.00214 -0.00674 -0.00887 1.05243 D148 -3.11334 -0.00003 -0.00041 -0.00300 -0.00342 -3.11676 D149 2.13920 0.00007 -0.00270 -0.00952 -0.01222 2.12698 D150 -2.08332 -0.00004 -0.00537 -0.01498 -0.02034 -2.10365 D151 0.02523 0.00003 -0.00365 -0.01124 -0.01489 0.01034 D152 0.07836 -0.00006 0.01350 0.01739 0.03086 0.10921 D153 -3.06390 -0.00027 0.00425 0.00898 0.01326 -3.05064 D154 -3.09696 0.00012 0.01955 0.05825 0.07781 -3.01916 D155 -0.98317 0.00022 0.02127 0.06455 0.08583 -0.89734 D156 1.08113 0.00010 0.01930 0.06022 0.07953 1.16066 D157 0.04395 -0.00010 0.01005 0.04959 0.05964 0.10358 D158 2.15774 0.00000 0.01177 0.05590 0.06766 2.22540 D159 -2.06114 -0.00012 0.00980 0.05157 0.06136 -1.99978 Item Value Threshold Converged? Maximum Force 0.000460 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.912950 0.001800 NO RMS Displacement 0.120490 0.001200 NO Predicted change in Energy=-2.488858D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066011 -0.015534 -0.099099 2 6 0 0.114742 -0.145680 1.409332 3 6 0 1.303184 -0.237358 2.156065 4 6 0 1.275840 -0.132872 3.550099 5 6 0 0.084533 0.135224 4.238114 6 6 0 -1.084284 0.249825 3.492396 7 6 0 -1.063433 0.009937 2.125836 8 6 0 -2.469358 0.167603 1.578654 9 6 0 -2.328332 0.902869 0.225845 10 6 0 -1.380655 0.024774 -0.645385 11 1 0 -1.357204 0.473458 -1.651637 12 7 0 -1.878734 -1.373371 -0.734563 13 6 0 -3.185815 -1.617910 -0.136746 14 6 0 -3.177925 -1.209948 1.341368 15 1 0 -2.669422 -1.981472 1.927410 16 1 0 -4.214121 -1.163816 1.697687 17 1 0 -3.393240 -2.691448 -0.214519 18 1 0 -4.008781 -1.109715 -0.678296 19 6 0 -1.750179 -1.927541 -2.072698 20 1 0 -1.975337 -2.999524 -2.053823 21 1 0 -2.420606 -1.448041 -2.813279 22 1 0 -0.720488 -1.808098 -2.427494 23 6 0 -1.843481 2.316886 0.423516 24 6 0 -2.224155 3.025130 1.489693 25 6 0 -3.226856 2.483224 2.473935 26 6 0 -3.115694 0.956703 2.758726 27 1 0 -4.112040 0.587517 3.011221 28 8 0 -2.305995 0.676132 3.933521 29 1 0 -4.234241 2.649934 2.075001 30 8 0 -3.134101 3.208432 3.712706 31 6 0 -4.235534 3.878345 4.151148 32 8 0 -5.304674 3.889962 3.583298 33 6 0 -3.928338 4.580716 5.451312 34 1 0 -3.585492 3.853010 6.193788 35 1 0 -3.114965 5.298725 5.303469 36 1 0 -4.821305 5.093414 5.808403 37 1 0 -1.892851 4.048101 1.651392 38 1 0 -1.177890 2.750274 -0.320587 39 1 0 -3.301237 0.936650 -0.283830 40 8 0 0.152540 0.400086 5.600437 41 6 0 -0.677560 -0.291937 6.446268 42 8 0 -1.390642 -1.196600 6.095412 43 6 0 -0.528788 0.240239 7.850668 44 1 0 -1.093346 -0.391062 8.536870 45 1 0 0.526827 0.266942 8.138916 46 1 0 -0.903505 1.268304 7.896120 47 1 0 2.190549 -0.204463 4.130449 48 1 0 2.258015 -0.363811 1.651933 49 1 0 0.598717 0.903449 -0.383572 50 1 0 0.591565 -0.842118 -0.592766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514819 0.000000 3 C 2.581775 1.406559 0.000000 4 C 3.846310 2.435405 1.398212 0.000000 5 C 4.339871 2.842855 2.441076 1.401589 0.000000 6 C 3.780532 2.435825 2.779052 2.391646 1.391173 7 C 2.495321 1.387693 2.379694 2.742466 2.407331 8 C 3.045733 2.608523 3.837899 4.243040 3.687293 9 C 2.584943 2.910105 4.267760 5.011335 4.744418 10 C 1.546898 2.546984 3.888421 4.968290 5.099758 11 H 2.162181 3.452461 4.699097 5.861622 6.073069 12 N 2.455518 3.174501 4.446443 5.463378 5.554979 13 C 3.625382 3.930838 5.226281 5.975326 5.736554 14 C 3.744955 3.461060 4.657252 5.086709 4.565551 15 H 3.931188 3.374922 4.344630 4.649250 4.171812 16 H 4.781895 4.456322 5.613296 5.885062 5.159429 17 H 4.374958 4.628581 5.805051 6.520657 6.317509 18 H 4.258713 4.721334 6.083714 6.838185 6.517375 19 C 3.293845 4.333300 5.482899 6.632758 6.888216 20 H 4.110018 4.950383 6.008445 7.084616 7.325174 21 H 3.949952 5.094564 6.326669 7.475692 7.648830 22 H 3.041923 4.264091 5.250856 6.520992 6.989627 23 C 3.059325 3.297075 4.407651 5.050446 4.798755 24 C 4.124894 3.940931 4.850773 5.144727 4.608190 25 C 4.869010 4.383012 5.293757 5.317551 4.426141 26 C 4.385847 3.670399 4.616867 4.593366 3.620065 27 H 5.243459 4.579226 5.544038 5.462471 4.395572 28 O 4.729359 3.592614 4.125529 3.692024 2.469815 29 H 5.506686 5.212699 6.245486 6.346725 5.445607 30 O 5.929968 5.206782 5.829759 5.535190 4.481101 31 C 7.192369 6.529566 7.183088 6.842979 5.716773 32 O 7.593234 7.098071 7.920578 7.712811 6.600788 33 C 8.239381 7.417744 7.838451 7.274338 6.110433 34 H 8.240116 7.250674 7.545427 6.819742 5.578143 35 H 8.218740 7.432150 7.750767 7.201091 6.167131 36 H 9.213348 8.435905 8.903149 8.342012 7.149594 37 H 4.838852 4.655838 5.369776 5.579088 5.090362 38 H 3.040730 3.612488 4.606026 5.414382 5.404993 39 H 3.504160 3.963225 5.341542 6.065684 5.705585 40 O 5.715324 4.226660 3.687006 2.397859 1.389497 41 C 6.593263 5.100966 4.725692 3.496979 2.374699 42 O 6.472149 5.032888 4.867781 3.836699 2.720194 43 C 7.976089 6.484896 6.001060 4.678759 3.665753 44 H 8.721529 7.233359 6.817745 5.526987 4.488171 45 H 8.255727 6.754804 6.054053 4.666703 3.928007 46 H 8.155472 6.716741 6.331250 5.059717 3.954883 47 H 4.736922 3.422997 2.164877 1.085645 2.135950 48 H 2.827064 2.167961 1.087126 2.149660 3.414878 49 H 1.099651 2.132935 2.871841 4.123861 4.713230 50 H 1.096885 2.172736 2.903137 4.258473 4.954763 6 7 8 9 10 6 C 0.000000 7 C 1.387612 0.000000 8 C 2.363810 1.516869 0.000000 9 C 3.555907 2.450972 1.546156 0.000000 10 C 4.154481 2.789357 2.480328 1.558264 0.000000 11 H 5.156120 3.817126 3.430046 2.156948 1.102003 12 N 4.597075 3.280264 2.841551 2.511133 1.486890 13 C 4.590809 3.503379 2.577589 2.687206 2.493136 14 C 3.337842 2.564095 1.567169 2.535783 2.949899 15 H 3.152859 2.565985 2.186362 3.366168 3.507879 16 H 3.874951 3.389372 2.197964 3.161283 3.864099 17 H 5.265318 4.266467 3.499029 3.774529 3.407933 18 H 5.272163 4.218039 3.015823 2.773423 2.862726 19 C 6.012870 4.674733 4.270740 3.691718 2.446488 20 H 6.489436 5.230484 4.844548 4.533229 3.388764 21 H 6.665586 5.325643 4.679932 3.843380 2.819654 22 H 6.277937 4.914842 4.796996 4.120038 2.640294 23 C 3.777188 2.971260 2.519025 1.507846 2.571096 24 C 3.607276 3.292923 2.869407 2.472277 3.777855 25 C 3.258212 3.304349 2.595656 2.891154 4.379794 26 C 2.272570 2.347060 1.559807 2.652984 3.932789 27 H 3.084294 3.226687 2.219680 3.322557 4.598686 28 O 1.367080 2.292489 2.414682 3.714670 4.716663 29 H 4.206158 4.126281 3.085958 3.178695 4.736552 30 O 3.606056 4.127493 3.773950 4.257121 5.674787 31 C 4.850823 5.397101 4.848371 5.281939 6.782851 32 O 5.574097 5.930170 5.090537 5.390160 6.944017 33 C 5.539189 6.337073 6.049931 6.587267 8.026021 34 H 5.151359 6.138259 6.010610 6.774963 8.141927 35 H 5.735420 6.502108 6.373340 6.761997 8.137030 36 H 6.541373 7.316054 6.905508 7.412188 8.898346 37 H 4.297672 4.149675 3.923763 3.480562 4.660975 38 H 4.560685 3.675259 3.456182 2.243882 2.752264 39 H 4.432436 3.416585 2.179978 1.098842 2.156589 40 O 2.448704 3.701846 4.806572 5.940855 6.442192 41 C 3.030559 4.348121 5.207243 6.545706 7.133455 42 O 2.993608 4.161770 4.840018 6.303876 6.850561 43 C 4.393542 5.754354 6.565764 7.862275 8.541371 44 H 5.085030 6.423632 7.114933 8.501328 9.196155 45 H 4.917939 6.225120 7.212769 8.436412 8.992279 46 H 4.523579 5.908067 6.601046 7.810045 8.644730 47 H 3.367198 3.827903 5.325864 6.073912 5.967800 48 H 3.864559 3.375839 4.757712 4.967171 4.320715 49 H 4.275845 3.139783 3.715493 2.989818 2.181406 50 H 4.548555 3.294815 3.886367 3.498700 2.154975 11 12 13 14 15 11 H 0.000000 12 N 2.126922 0.000000 13 C 3.164259 1.457959 0.000000 14 C 3.886767 2.454403 1.533400 0.000000 15 H 4.534113 2.842724 2.158606 1.094199 0.000000 16 H 4.696873 3.378430 2.151455 1.096720 1.762791 17 H 4.028323 2.074007 1.096156 2.159163 2.369776 18 H 3.238008 2.147041 1.108519 2.186186 3.056722 19 C 2.469114 1.454041 2.429986 3.769515 4.104727 20 H 3.550415 2.096223 2.655051 4.021955 4.167541 21 H 2.484431 2.149480 2.788948 4.229812 4.777091 22 H 2.492561 2.096792 3.370688 4.538844 4.774264 23 C 2.817969 3.867866 4.195041 3.880947 4.628148 24 C 4.138911 4.940996 5.012775 4.343680 5.045386 25 C 4.955310 5.194729 4.861752 3.863239 4.532431 26 C 4.772538 4.377486 3.875217 2.589817 3.085954 27 H 5.417045 4.781594 3.953669 2.625235 3.139346 28 O 5.668799 5.116056 4.754344 3.322171 3.349540 29 H 5.186735 5.443257 4.919910 4.068502 4.890845 30 O 6.278026 6.507462 6.173697 5.014703 5.508022 31 C 7.317810 7.550178 7.049593 5.907971 6.460276 32 O 7.393211 7.621264 6.976027 5.963086 6.645318 33 C 8.598383 8.827065 8.378586 7.140487 7.554142 34 H 8.828212 8.844779 8.376536 7.024645 7.285763 35 H 8.645601 9.083114 8.800045 7.620041 8.037259 36 H 9.433779 9.658594 9.113808 7.898574 8.351449 37 H 4.896426 5.923288 6.080532 5.421679 6.085638 38 H 2.643432 4.203213 4.811090 4.737677 5.446795 39 H 2.421716 2.750068 2.561393 2.695247 3.715402 40 O 7.407921 6.885016 6.937737 5.641266 5.208302 41 C 8.162341 7.360479 7.168376 5.758001 5.219398 42 O 7.925085 6.849674 6.499226 5.078926 4.429846 43 C 9.541199 8.839247 8.620400 7.175790 6.678570 44 H 10.228523 9.356347 9.006397 7.536000 6.978421 45 H 9.972320 9.338950 9.264069 7.881184 7.338541 46 H 9.591522 9.078448 8.835503 7.367462 7.021752 47 H 6.817525 6.449322 7.008001 6.132739 5.624096 48 H 4.968340 4.881318 5.865783 5.510158 5.193491 49 H 2.370339 3.383026 4.554213 4.658851 4.933978 50 H 2.578691 2.530753 3.883092 4.252672 4.275915 16 17 18 19 20 16 H 0.000000 17 H 2.581479 0.000000 18 H 2.385453 1.759506 0.000000 19 C 4.568379 2.595387 2.777496 0.000000 20 H 4.738755 2.342733 3.098120 1.095536 0.000000 21 H 4.862746 3.040664 2.682334 1.108086 1.783855 22 H 5.444051 3.580667 3.789500 1.095633 1.770247 23 C 4.399856 5.281312 4.200489 4.924932 5.866755 24 C 4.642251 6.078681 4.998200 6.119169 6.993916 25 C 3.857221 5.833755 4.843261 6.504406 7.219932 26 C 2.613225 4.714469 4.108626 5.790178 6.333464 27 H 2.191566 4.655500 4.062487 6.144114 6.564071 28 O 3.467753 5.452424 5.230448 6.569834 7.033354 29 H 3.832423 5.871929 4.665451 6.657872 7.352973 30 O 4.933893 7.092167 6.220318 7.859030 8.551860 31 C 5.607434 7.932886 6.946631 8.866880 9.534948 32 O 5.503228 7.835302 6.696066 8.858221 9.504033 33 C 6.868117 9.234303 8.364184 10.183935 10.844414 34 H 6.765992 9.161511 8.487246 10.252704 10.843104 35 H 7.481594 9.714344 8.811839 10.415824 11.148517 36 H 7.511297 9.945805 9.012007 10.992606 11.636570 37 H 5.705657 7.152224 6.042158 7.042549 7.962690 38 H 5.349040 5.876339 4.800147 5.027858 6.058069 39 H 3.028486 3.629927 2.200871 3.716103 4.514904 40 O 6.061764 7.479562 7.682356 8.241067 8.641348 41 C 5.984686 7.582786 7.907288 8.740623 9.014809 42 O 5.226193 6.786766 7.262597 8.208627 8.366745 43 C 7.308368 9.046940 9.309993 10.230556 10.520813 44 H 7.557169 9.336385 9.692033 10.740350 10.942794 45 H 8.124845 9.690143 10.010503 10.690069 10.991931 46 H 7.436126 9.362739 9.424348 10.502744 10.879547 47 H 6.917984 7.499503 7.897798 7.548335 7.963177 48 H 6.521553 6.390479 6.727487 5.690672 6.212960 49 H 5.636368 5.374718 5.036739 4.047835 4.964745 50 H 5.333318 4.409281 4.608916 2.975249 3.657604 21 22 23 24 25 21 H 0.000000 22 H 1.780133 0.000000 23 C 4.998459 5.138567 0.000000 24 C 6.209945 6.400427 1.335386 0.000000 25 C 6.637734 6.980067 2.479035 1.505922 0.000000 26 C 6.108452 6.346497 2.986944 2.585281 1.556833 27 H 6.397597 6.842604 3.851402 3.438185 2.160077 28 O 7.074218 7.010546 3.902068 3.390691 2.498791 29 H 6.631588 7.245204 2.924732 2.126923 1.096251 30 O 8.048621 8.288134 3.644081 2.409022 1.438431 31 C 8.953636 9.379217 4.696308 3.443394 2.403505 32 O 8.816367 9.466376 4.943546 3.823704 2.743525 33 C 10.340341 10.638743 5.894938 4.584595 3.708952 34 H 10.515957 10.704340 6.220154 4.966601 3.980231 35 H 10.577456 10.770712 5.858496 4.528538 3.993223 36 H 11.085459 11.501199 6.750819 5.447407 4.524825 37 H 7.100661 7.232345 2.123022 1.087373 2.214720 38 H 5.038224 5.042522 1.088359 2.108870 3.475475 39 H 3.586137 4.334652 2.128483 2.944017 3.162703 40 O 8.990399 8.371734 5.870157 5.425657 5.053197 41 C 9.492839 9.002457 6.666249 6.161373 5.475386 42 O 8.971556 8.571054 6.687305 6.303205 5.479770 43 C 10.961252 10.482035 7.823265 7.147860 6.420266 44 H 11.476267 11.061839 8.586163 7.912761 7.040778 45 H 11.470794 10.840232 8.327547 7.706340 7.148011 46 H 11.152191 10.773800 7.604137 6.772951 6.022797 47 H 8.427609 7.352034 6.030917 6.074000 6.270245 48 H 6.557680 5.253491 5.051477 5.621485 6.234188 49 H 4.533133 3.642857 2.934881 3.997407 5.029517 50 H 3.790910 2.453737 4.116016 5.217329 5.919703 26 27 28 29 30 26 C 0.000000 27 H 1.092134 0.000000 28 O 1.454124 2.029849 0.000000 29 H 2.141416 2.268261 3.326880 0.000000 30 O 2.445547 2.884032 2.673399 2.050441 0.000000 31 C 3.424744 3.484857 3.744950 2.412339 1.361679 32 O 3.751741 3.557498 4.409471 2.226759 2.278732 33 C 4.587361 4.683314 4.492378 3.901407 2.353026 34 H 4.517627 4.590144 4.103470 4.339663 2.602884 35 H 5.032780 5.333295 4.888717 4.323410 2.626826 36 H 5.414980 5.350737 5.417965 4.500392 3.285082 37 H 3.504037 4.330078 4.092552 2.759786 2.548482 38 H 4.056372 4.938390 4.865401 3.884609 4.506009 39 H 3.048274 3.411255 4.341017 3.061033 4.600133 40 O 4.366520 4.992576 2.983154 6.060889 4.717239 41 C 4.593644 4.936460 3.146880 6.357088 5.075386 42 O 4.329664 4.483448 3.003126 6.248647 5.302947 43 C 5.756152 6.031629 4.323484 7.272920 5.720189 44 H 6.268437 6.372042 4.878549 7.801835 6.355596 45 H 6.533773 6.922074 5.087010 8.069542 6.453379 46 H 5.602115 5.883910 4.244978 6.847491 5.122559 47 H 5.602334 6.450002 4.586190 7.324642 6.338317 48 H 5.643182 6.582574 5.207429 7.170149 6.788418 49 H 4.865566 5.815124 5.208294 5.696690 6.002197 50 H 5.311499 6.095611 5.584641 6.526853 6.987462 31 32 33 34 35 31 C 0.000000 32 O 1.210640 0.000000 33 C 1.509345 2.420934 0.000000 34 H 2.143729 3.125958 1.094701 0.000000 35 H 2.144994 3.120645 1.094975 1.761861 0.000000 36 H 2.136824 2.575468 1.089845 1.792862 1.791286 37 H 3.430125 3.924004 4.343533 4.851438 4.049109 38 H 5.533366 5.793924 6.650587 7.032045 6.471234 39 H 5.403287 5.262176 6.823806 7.109535 7.090860 40 O 5.783937 6.784488 5.844098 5.123245 5.895884 41 C 5.942895 6.862584 5.941401 5.069556 6.205033 42 O 6.134219 6.892277 6.342882 5.506869 6.766809 43 C 6.376695 7.371569 6.012786 5.014061 6.226140 44 H 6.880097 7.784621 6.502032 5.450961 6.849489 45 H 7.185027 8.239317 6.758725 5.792632 6.827976 46 H 5.651508 6.696553 5.108696 4.095326 5.277943 47 H 7.613429 8.558158 7.879302 7.354122 7.733662 48 H 8.149119 8.889265 8.783769 8.518016 8.617827 49 H 7.265237 7.713971 8.249994 8.334817 8.090261 50 H 8.251568 8.636998 9.293413 9.249289 9.285144 36 37 38 39 40 36 H 0.000000 37 H 5.191268 0.000000 38 H 7.505285 2.466623 0.000000 39 H 7.530245 3.925527 2.792701 0.000000 40 O 6.841762 5.752095 6.507838 6.844054 0.000000 41 C 6.824917 6.580554 7.436108 7.327164 1.372367 42 O 7.170502 6.892635 7.535789 6.992557 2.275043 43 C 6.793369 7.402129 8.572691 8.622154 2.356544 44 H 7.170891 8.231354 9.398387 9.189252 3.286455 45 H 7.571568 7.889232 8.979766 9.276058 2.569377 46 H 5.859964 6.906715 8.353790 8.530574 2.671928 47 H 8.947018 6.395638 6.315740 7.137767 2.584536 48 H 9.857703 6.057612 5.039226 6.028570 4.539520 49 H 9.234338 4.498647 2.563408 3.901371 6.021695 50 H 10.271546 5.926450 4.013768 4.291079 6.331791 41 42 43 44 45 41 C 0.000000 42 O 1.204161 0.000000 43 C 1.509200 2.426566 0.000000 44 H 2.133851 2.588048 1.090018 0.000000 45 H 2.151268 3.161417 1.094588 1.793404 0.000000 46 H 2.141839 3.091215 1.095171 1.788881 1.762818 47 H 3.687373 4.203611 4.629534 5.498666 4.365548 48 H 5.622136 5.809539 6.823157 7.657331 6.743576 49 H 7.050145 7.095421 8.337496 9.171321 8.546527 50 H 7.173658 6.984735 8.585934 9.294763 8.802072 46 47 48 49 50 46 H 0.000000 47 H 5.091414 0.000000 48 H 7.186716 2.484549 0.000000 49 H 8.422773 4.913022 2.915904 0.000000 50 H 8.874137 5.027138 2.836284 1.758073 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.945002 -0.831878 1.429719 2 6 0 1.624995 -1.463870 1.038765 3 6 0 1.089155 -2.613545 1.646655 4 6 0 -0.227011 -3.006852 1.385860 5 6 0 -1.070925 -2.236931 0.573777 6 6 0 -0.543353 -1.087165 -0.005075 7 6 0 0.801143 -0.782909 0.153750 8 6 0 1.108647 0.492591 -0.607453 9 6 0 2.062748 1.314000 0.290086 10 6 0 3.294754 0.399013 0.560539 11 1 0 4.036138 1.006260 1.104609 12 7 0 3.888005 -0.089270 -0.712440 13 6 0 3.320203 0.474246 -1.931331 14 6 0 1.809530 0.216070 -1.981614 15 1 0 1.629079 -0.822596 -2.274670 16 1 0 1.371007 0.852347 -2.759845 17 1 0 3.800250 -0.020727 -2.783455 18 1 0 3.536234 1.555328 -2.047107 19 6 0 5.341767 -0.066057 -0.695944 20 1 0 5.731381 -0.580684 -1.581133 21 1 0 5.764834 0.957948 -0.679116 22 1 0 5.712277 -0.595298 0.188950 23 6 0 1.362960 1.784305 1.540170 24 6 0 0.072791 2.127611 1.510850 25 6 0 -0.701117 2.159475 0.219396 26 6 0 -0.342046 1.034238 -0.794822 27 1 0 -0.516562 1.419718 -1.801651 28 8 0 -1.227872 -0.112861 -0.676695 29 1 0 -0.495949 3.109180 -0.288277 30 8 0 -2.112130 2.120838 0.496226 31 6 0 -2.880316 3.162874 0.074064 32 8 0 -2.464834 4.117471 -0.543811 33 6 0 -4.318580 2.938001 0.472752 34 1 0 -4.674430 1.989649 0.057580 35 1 0 -4.395430 2.862459 1.562411 36 1 0 -4.930730 3.763333 0.109624 37 1 0 -0.452313 2.475153 2.397337 38 1 0 1.930119 1.840065 2.467395 39 1 0 2.425132 2.194687 -0.258111 40 8 0 -2.413368 -2.586773 0.495296 41 6 0 -2.985295 -2.722396 -0.744824 42 8 0 -2.369775 -2.662726 -1.778061 43 6 0 -4.465324 -2.977272 -0.595707 44 1 0 -4.891465 -3.207431 -1.572217 45 1 0 -4.642204 -3.802730 0.101039 46 1 0 -4.951120 -2.089587 -0.176880 47 1 0 -0.644141 -3.894287 1.851787 48 1 0 1.687121 -3.191848 2.346544 49 1 0 2.886944 -0.537988 2.487778 50 1 0 3.773256 -1.546925 1.353180 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2499661 0.1731664 0.1236172 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2656.9667281486 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 3.16D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.010561 -0.003009 0.001722 Ang= -1.27 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) = -1244.93311415 A.U. after 14 cycles NFock= 14 Conv=0.48D-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 -0.000487627 -0.000845930 -0.000319269 2 6 0.000449911 0.000046287 0.001587324 3 6 -0.000919856 0.000120255 0.001458754 4 6 -0.001810647 -0.000076280 -0.000857161 5 6 0.001969409 -0.001052180 -0.003050616 6 6 0.000271449 0.000294578 0.000163424 7 6 -0.000090050 0.000681600 -0.000387239 8 6 0.000172154 -0.000779539 0.000585263 9 6 0.000404435 -0.001654778 -0.000925171 10 6 -0.000758220 -0.001936016 0.000082057 11 1 -0.000172126 0.000043691 -0.000316637 12 7 -0.000577534 0.001285746 -0.000799154 13 6 0.001901642 0.000806023 -0.000361230 14 6 0.000264654 0.000615938 0.000157435 15 1 0.000028061 0.000312432 0.000580197 16 1 -0.000118452 0.000113455 -0.000061542 17 1 -0.000102995 -0.000076024 0.000068988 18 1 -0.000257594 0.000353153 -0.000192618 19 6 0.000211225 0.000899309 0.001296328 20 1 0.000021162 -0.000068598 -0.000000393 21 1 -0.000132363 -0.000070949 -0.000244161 22 1 0.000058947 -0.000235387 -0.000178136 23 6 -0.000288817 0.000414524 0.000538421 24 6 0.000741002 -0.000233273 0.000053354 25 6 -0.000834931 -0.001667146 0.000369884 26 6 -0.002165146 -0.000083886 -0.001589633 27 1 0.000150212 -0.000170449 -0.000001562 28 8 0.002201117 0.000066034 0.000353218 29 1 -0.000636703 0.000511602 -0.000111254 30 8 -0.000062561 0.003483192 0.000964613 31 6 0.000202732 -0.003036686 0.000682943 32 8 0.000944008 -0.000246969 -0.001044245 33 6 0.001036983 -0.000017660 -0.000597285 34 1 -0.000355756 0.000007131 0.000089406 35 1 -0.000166105 0.000350615 0.000236559 36 1 -0.000105321 0.000203916 0.000214161 37 1 -0.000063050 -0.000098069 -0.000468085 38 1 0.000050038 0.000295384 0.000168131 39 1 -0.000627157 0.000307845 -0.000227025 40 8 -0.000919727 0.002695956 0.001293594 41 6 0.001773878 -0.002199881 0.000483205 42 8 -0.001124803 0.000217824 0.000351091 43 6 0.000018197 0.000221587 -0.000682875 44 1 -0.000154970 0.000172762 0.000344291 45 1 -0.000160764 -0.000298286 -0.000008314 46 1 -0.000378695 0.000038369 0.000264316 47 1 0.000255105 -0.000035841 -0.000129334 48 1 -0.000176613 -0.000253344 -0.000211221 49 1 0.000082917 0.000292949 0.000030006 50 1 0.000439347 0.000285015 0.000347197 ------------------------------------------------------------------- Cartesian Forces: Max 0.003483192 RMS 0.000865932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003651647 RMS 0.000494785 Search for a local minimum. Step number 11 out of a maximum of 300 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= -4.11D-04 DEPred=-2.49D-04 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 7.01D-01 DXNew= 9.8578D-01 2.1029D+00 Trust test= 1.65D+00 RLast= 7.01D-01 DXMaxT set to 9.86D-01 ITU= 1 1 1 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00013 0.00401 0.00550 0.00570 0.00599 Eigenvalues --- 0.00751 0.00953 0.01061 0.01137 0.01282 Eigenvalues --- 0.01315 0.01556 0.01785 0.01902 0.01977 Eigenvalues --- 0.02152 0.02289 0.02355 0.02590 0.02655 Eigenvalues --- 0.02793 0.02816 0.02849 0.02898 0.03060 Eigenvalues --- 0.03547 0.03743 0.03921 0.04104 0.04293 Eigenvalues --- 0.04505 0.04656 0.04741 0.04804 0.04979 Eigenvalues --- 0.05228 0.05503 0.05557 0.05751 0.05786 Eigenvalues --- 0.06151 0.06565 0.07105 0.07114 0.07225 Eigenvalues --- 0.07353 0.07385 0.07444 0.07517 0.07574 Eigenvalues --- 0.08040 0.08352 0.08558 0.09125 0.09301 Eigenvalues --- 0.09385 0.09486 0.10193 0.11158 0.12866 Eigenvalues --- 0.14771 0.15425 0.15860 0.15980 0.15990 Eigenvalues --- 0.15994 0.16000 0.16000 0.16002 0.16010 Eigenvalues --- 0.16045 0.16047 0.16284 0.16599 0.16670 Eigenvalues --- 0.16887 0.16990 0.18908 0.19629 0.20912 Eigenvalues --- 0.21758 0.22525 0.23869 0.24133 0.24548 Eigenvalues --- 0.24660 0.24865 0.24993 0.25013 0.25143 Eigenvalues --- 0.25616 0.25842 0.26850 0.26880 0.27649 Eigenvalues --- 0.28100 0.28944 0.29378 0.29863 0.30496 Eigenvalues --- 0.30852 0.30947 0.31222 0.31698 0.31817 Eigenvalues --- 0.31855 0.31912 0.31977 0.31991 0.32041 Eigenvalues --- 0.32051 0.32072 0.32092 0.32107 0.32130 Eigenvalues --- 0.32153 0.32170 0.32193 0.32200 0.32232 Eigenvalues --- 0.32285 0.32752 0.33261 0.33291 0.33365 Eigenvalues --- 0.33579 0.36100 0.36831 0.37823 0.41260 Eigenvalues --- 0.43352 0.45783 0.47585 0.50374 0.51839 Eigenvalues --- 0.52090 0.53848 0.53939 0.55080 0.56136 Eigenvalues --- 0.57938 0.85880 0.99817 1.00626 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.28814897D-04. DidBck=F Rises=F En-DIIS coefs: 0.99147 0.00000 0.00000 0.00000 0.00853 Iteration 1 RMS(Cart)= 0.26313920 RMS(Int)= 0.22936968 Iteration 2 RMS(Cart)= 0.16200469 RMS(Int)= 0.20457037 Iteration 3 RMS(Cart)= 0.07046199 RMS(Int)= 0.18405891 Iteration 4 RMS(Cart)= 0.06790520 RMS(Int)= 0.16449858 Iteration 5 RMS(Cart)= 0.06815284 RMS(Int)= 0.14501423 Iteration 6 RMS(Cart)= 0.06870373 RMS(Int)= 0.12554794 Iteration 7 RMS(Cart)= 0.06913625 RMS(Int)= 0.10609059 Iteration 8 RMS(Cart)= 0.06938708 RMS(Int)= 0.08664584 Iteration 9 RMS(Cart)= 0.06948560 RMS(Int)= 0.06722271 Iteration 10 RMS(Cart)= 0.06948246 RMS(Int)= 0.04784651 Iteration 11 RMS(Cart)= 0.06943637 RMS(Int)= 0.02861553 Iteration 12 RMS(Cart)= 0.06940010 RMS(Int)= 0.01039273 Iteration 13 RMS(Cart)= 0.03121525 RMS(Int)= 0.00308914 Iteration 14 RMS(Cart)= 0.00148173 RMS(Int)= 0.00291614 Iteration 15 RMS(Cart)= 0.00000328 RMS(Int)= 0.00291614 Iteration 16 RMS(Cart)= 0.00000000 RMS(Int)= 0.00291614 Iteration 1 RMS(Cart)= 0.25257122 RMS(Int)= 0.20362171 Iteration 2 RMS(Cart)= 0.13707295 RMS(Int)= 0.17985481 Iteration 3 RMS(Cart)= 0.06839496 RMS(Int)= 0.15972442 Iteration 4 RMS(Cart)= 0.06792640 RMS(Int)= 0.14018323 Iteration 5 RMS(Cart)= 0.06833282 RMS(Int)= 0.12070629 Iteration 6 RMS(Cart)= 0.06892657 RMS(Int)= 0.10124701 Iteration 7 RMS(Cart)= 0.06937432 RMS(Int)= 0.08180204 Iteration 8 RMS(Cart)= 0.06962917 RMS(Int)= 0.06238211 Iteration 9 RMS(Cart)= 0.06972187 RMS(Int)= 0.04301853 Iteration 10 RMS(Cart)= 0.06970609 RMS(Int)= 0.02384818 Iteration 11 RMS(Cart)= 0.06964483 RMS(Int)= 0.00679579 Iteration 12 RMS(Cart)= 0.01506727 RMS(Int)= 0.00237072 Iteration 13 RMS(Cart)= 0.00037345 RMS(Int)= 0.00236163 Iteration 14 RMS(Cart)= 0.00000024 RMS(Int)= 0.00236163 ITry= 2 IFail=0 DXMaxC= 6.03D+00 DCOld= 6.94D+00 DXMaxT= 9.86D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.24025688 RMS(Int)= 0.17809870 Iteration 2 RMS(Cart)= 0.11349570 RMS(Int)= 0.15538030 Iteration 3 RMS(Cart)= 0.06869484 RMS(Int)= 0.13547085 Iteration 4 RMS(Cart)= 0.06799640 RMS(Int)= 0.11593785 Iteration 5 RMS(Cart)= 0.06851584 RMS(Int)= 0.09646995 Iteration 6 RMS(Cart)= 0.06914895 RMS(Int)= 0.07702383 Iteration 7 RMS(Cart)= 0.06961258 RMS(Int)= 0.05760617 Iteration 8 RMS(Cart)= 0.06987161 RMS(Int)= 0.03825661 Iteration 9 RMS(Cart)= 0.06995851 RMS(Int)= 0.01917757 Iteration 10 RMS(Cart)= 0.06634073 RMS(Int)= 0.00497260 Iteration 11 RMS(Cart)= 0.00635296 RMS(Int)= 0.00186570 Iteration 12 RMS(Cart)= 0.00005336 RMS(Int)= 0.00186558 Iteration 13 RMS(Cart)= 0.00000000 RMS(Int)= 0.00186558 ITry= 3 IFail=0 DXMaxC= 5.01D+00 DCOld= 6.03D+00 DXMaxT= 9.86D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.22708381 RMS(Int)= 0.15279555 Iteration 2 RMS(Cart)= 0.09350974 RMS(Int)= 0.13104145 Iteration 3 RMS(Cart)= 0.06856475 RMS(Int)= 0.11125252 Iteration 4 RMS(Cart)= 0.06805050 RMS(Int)= 0.09173880 Iteration 5 RMS(Cart)= 0.06869776 RMS(Int)= 0.07228697 Iteration 6 RMS(Cart)= 0.06937121 RMS(Int)= 0.05287158 Iteration 7 RMS(Cart)= 0.06985148 RMS(Int)= 0.03353933 Iteration 8 RMS(Cart)= 0.07011486 RMS(Int)= 0.01461530 Iteration 9 RMS(Cart)= 0.04975922 RMS(Int)= 0.00290775 Iteration 10 RMS(Cart)= 0.00350230 RMS(Int)= 0.00142789 Iteration 11 RMS(Cart)= 0.00001678 RMS(Int)= 0.00142788 Iteration 12 RMS(Cart)= 0.00000000 RMS(Int)= 0.00142788 ITry= 4 IFail=0 DXMaxC= 4.26D+00 DCOld= 5.01D+00 DXMaxT= 9.86D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.21128768 RMS(Int)= 0.12775261 Iteration 2 RMS(Cart)= 0.07902505 RMS(Int)= 0.10675757 Iteration 3 RMS(Cart)= 0.06807095 RMS(Int)= 0.08706544 Iteration 4 RMS(Cart)= 0.06810961 RMS(Int)= 0.06757793 Iteration 5 RMS(Cart)= 0.06888058 RMS(Int)= 0.04816259 Iteration 6 RMS(Cart)= 0.06959417 RMS(Int)= 0.02885468 Iteration 7 RMS(Cart)= 0.07009143 RMS(Int)= 0.01024361 Iteration 8 RMS(Cart)= 0.03308365 RMS(Int)= 0.00150905 Iteration 9 RMS(Cart)= 0.00153386 RMS(Int)= 0.00104849 Iteration 10 RMS(Cart)= 0.00000343 RMS(Int)= 0.00104849 Iteration 11 RMS(Cart)= 0.00000000 RMS(Int)= 0.00104849 ITry= 5 IFail=0 DXMaxC= 3.92D+00 DCOld= 4.26D+00 DXMaxT= 9.86D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.18933435 RMS(Int)= 0.10294743 Iteration 2 RMS(Cart)= 0.07203959 RMS(Int)= 0.08250666 Iteration 3 RMS(Cart)= 0.06764439 RMS(Int)= 0.06292157 Iteration 4 RMS(Cart)= 0.06821174 RMS(Int)= 0.04348318 Iteration 5 RMS(Cart)= 0.06907366 RMS(Int)= 0.02420932 Iteration 6 RMS(Cart)= 0.06981987 RMS(Int)= 0.00641839 Iteration 7 RMS(Cart)= 0.01683567 RMS(Int)= 0.00077172 Iteration 8 RMS(Cart)= 0.00041965 RMS(Int)= 0.00072739 Iteration 9 RMS(Cart)= 0.00000029 RMS(Int)= 0.00072739 ITry= 6 IFail=0 DXMaxC= 3.41D+00 DCOld= 3.92D+00 DXMaxT= 9.86D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.15548313 RMS(Int)= 0.07829524 Iteration 2 RMS(Cart)= 0.07033173 RMS(Int)= 0.05826681 Iteration 3 RMS(Cart)= 0.06758435 RMS(Int)= 0.03876063 Iteration 4 RMS(Cart)= 0.06835617 RMS(Int)= 0.01952641 Iteration 5 RMS(Cart)= 0.06753968 RMS(Int)= 0.00441953 Iteration 6 RMS(Cart)= 0.00590738 RMS(Int)= 0.00046506 Iteration 7 RMS(Cart)= 0.00004686 RMS(Int)= 0.00046462 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046462 ITry= 7 IFail=0 DXMaxC= 2.80D+00 DCOld= 3.41D+00 DXMaxT= 9.86D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86259 0.00038 0.00000 -0.01116 -0.00402 2.85857 R2 2.92321 0.00035 0.00000 -0.00435 -0.00120 2.92202 R3 2.07804 0.00028 0.00002 -0.00790 -0.00314 2.07490 R4 2.07281 -0.00016 0.00000 0.00559 0.00223 2.07505 R5 2.65801 -0.00102 -0.00001 0.02021 0.00808 2.66609 R6 2.62236 -0.00104 -0.00001 0.00696 0.00220 2.62456 R7 2.64224 -0.00158 -0.00002 0.00836 0.00371 2.64595 R8 2.05437 -0.00003 0.00000 0.00093 0.00038 2.05475 R9 2.64862 -0.00167 -0.00006 0.03675 0.01504 2.66366 R10 2.05157 0.00015 0.00001 -0.00167 -0.00066 2.05091 R11 2.62894 -0.00072 -0.00003 0.00049 0.00015 2.62909 R12 2.62577 0.00211 0.00010 -0.04187 -0.01664 2.60913 R13 2.62221 -0.00056 0.00000 0.01831 0.00744 2.62965 R14 2.58341 -0.00102 -0.00010 0.03623 0.01528 2.59868 R15 2.86647 -0.00023 -0.00006 0.00717 0.00173 2.86819 R16 2.92181 0.00007 0.00003 -0.01803 -0.00798 2.91384 R17 2.96152 -0.00170 -0.00001 0.03885 0.01552 2.97704 R18 2.94761 -0.00033 0.00004 -0.02362 -0.01093 2.93668 R19 2.94469 -0.00035 0.00000 -0.00990 -0.00373 2.94096 R20 2.84942 0.00050 -0.00001 -0.02249 -0.00850 2.84091 R21 2.07651 0.00067 0.00002 -0.00858 -0.00342 2.07309 R22 2.08248 0.00030 0.00002 -0.00902 -0.00359 2.07890 R23 2.80982 -0.00245 -0.00011 0.06316 0.02518 2.83499 R24 2.75514 -0.00112 -0.00008 0.03773 0.01506 2.77020 R25 2.74774 -0.00099 -0.00006 0.02705 0.01075 2.75849 R26 2.89771 0.00036 0.00002 -0.01136 -0.00445 2.89325 R27 2.07144 0.00009 0.00001 -0.00040 -0.00015 2.07128 R28 2.09480 0.00045 0.00002 -0.01093 -0.00435 2.09045 R29 2.06774 0.00010 0.00001 -0.00251 -0.00100 2.06674 R30 2.07250 0.00010 0.00000 -0.00467 -0.00187 2.07064 R31 2.07026 0.00006 0.00001 -0.00198 -0.00078 2.06948 R32 2.09398 0.00022 0.00002 -0.00585 -0.00232 2.09165 R33 2.07045 0.00009 0.00001 -0.00112 -0.00044 2.07000 R34 2.52351 -0.00039 0.00000 -0.00063 0.00037 2.52388 R35 2.05670 0.00003 0.00001 0.00056 0.00023 2.05693 R36 2.84578 0.00038 0.00004 -0.03604 -0.01424 2.83154 R37 2.05484 -0.00018 -0.00001 0.00465 0.00185 2.05669 R38 2.94199 -0.00067 -0.00016 0.09524 0.03756 2.97954 R39 2.07161 0.00070 0.00001 -0.00769 -0.00306 2.06855 R40 2.71824 0.00095 0.00012 -0.03072 -0.01217 2.70607 R41 2.06383 -0.00008 0.00000 0.00259 0.00104 2.06487 R42 2.74790 0.00112 0.00013 -0.04568 -0.01795 2.72995 R43 2.57320 -0.00275 -0.00007 0.02875 0.01143 2.58463 R44 2.28778 -0.00035 0.00002 -0.00414 -0.00164 2.28614 R45 2.85225 0.00030 0.00002 -0.00674 -0.00268 2.84957 R46 2.06868 -0.00005 0.00000 0.00173 0.00069 2.06938 R47 2.06920 0.00007 0.00001 0.00071 0.00029 2.06949 R48 2.05951 0.00025 0.00001 -0.00638 -0.00254 2.05697 R49 2.59340 0.00143 0.00004 -0.01166 -0.00462 2.58878 R50 2.27553 0.00040 0.00000 -0.00277 -0.00110 2.27443 R51 2.85197 -0.00010 0.00000 0.00417 0.00167 2.85364 R52 2.05984 0.00020 0.00001 -0.00355 -0.00141 2.05842 R53 2.06847 -0.00017 0.00001 -0.00208 -0.00082 2.06765 R54 2.06957 0.00017 0.00000 0.00369 0.00148 2.07105 A1 1.96490 0.00006 0.00000 0.00414 0.00139 1.96630 A2 1.89001 -0.00015 -0.00007 0.02286 0.00901 1.89902 A3 1.94766 -0.00022 0.00005 0.00498 0.00214 1.94980 A4 1.91762 0.00003 -0.00004 0.00732 0.00274 1.92035 A5 1.88471 0.00036 0.00007 -0.04936 -0.01943 1.86528 A6 1.85587 -0.00008 -0.00003 0.01076 0.00422 1.86009 A7 2.16692 -0.00004 0.00000 0.00528 0.00304 2.16995 A8 2.06827 -0.00003 -0.00004 0.01254 0.00431 2.07257 A9 2.03818 0.00008 0.00003 -0.01303 -0.00555 2.03263 A10 2.10356 0.00038 0.00001 -0.00477 -0.00209 2.10146 A11 2.09844 -0.00047 -0.00004 0.01962 0.00792 2.10636 A12 2.08084 0.00009 0.00003 -0.01492 -0.00585 2.07498 A13 2.11804 -0.00004 -0.00004 0.01522 0.00620 2.12424 A14 2.10780 -0.00023 -0.00001 0.01311 0.00515 2.11295 A15 2.05595 0.00028 0.00005 -0.02756 -0.01107 2.04488 A16 2.05640 -0.00009 0.00003 -0.00996 -0.00420 2.05220 A17 2.06706 0.00115 0.00018 -0.06189 -0.02452 2.04254 A18 2.15432 -0.00104 -0.00022 0.06743 0.02680 2.18112 A19 2.09559 0.00034 0.00003 -0.00845 -0.00371 2.09188 A20 2.21874 -0.00026 -0.00007 0.03046 0.01323 2.23197 A21 1.96613 -0.00007 0.00005 -0.02286 -0.00990 1.95624 A22 2.14199 -0.00066 -0.00008 0.02960 0.01237 2.15437 A23 2.22979 0.00021 0.00004 -0.01789 -0.00731 2.22248 A24 1.90008 0.00047 0.00004 -0.01841 -0.00794 1.89214 A25 1.85512 0.00006 -0.00002 0.02603 0.01052 1.86564 A26 1.96310 0.00017 0.00006 -0.03218 -0.01258 1.95052 A27 1.73527 -0.00012 0.00005 -0.01638 -0.00700 1.72827 A28 1.90368 -0.00024 -0.00004 0.01333 0.00542 1.90910 A29 2.04785 0.00025 -0.00001 -0.01570 -0.00653 2.04132 A30 1.95184 -0.00007 -0.00003 0.01961 0.00805 1.95989 A31 1.85114 0.00016 0.00001 -0.00696 -0.00292 1.84822 A32 1.93969 -0.00052 -0.00006 0.04674 0.01808 1.95776 A33 1.91738 0.00014 -0.00001 -0.01344 -0.00560 1.91178 A34 1.98907 0.00024 0.00011 -0.04628 -0.01783 1.97124 A35 1.87178 0.00006 -0.00003 -0.01502 -0.00578 1.86600 A36 1.89302 -0.00006 -0.00002 0.03200 0.01268 1.90570 A37 1.96708 -0.00023 0.00002 0.00528 0.00174 1.96882 A38 1.88933 0.00022 -0.00001 -0.00890 -0.00346 1.88587 A39 1.88594 0.00016 0.00001 -0.00323 -0.00119 1.88475 A40 1.86924 0.00005 -0.00001 0.02095 0.00852 1.87775 A41 1.93873 -0.00005 -0.00003 0.00021 0.00014 1.93887 A42 1.91263 -0.00013 0.00002 -0.01521 -0.00614 1.90649 A43 2.01910 -0.00016 0.00008 -0.00716 -0.00298 2.01612 A44 1.96487 -0.00015 0.00007 -0.02623 -0.01069 1.95418 A45 1.97435 0.00035 0.00008 -0.03393 -0.01363 1.96072 A46 1.92412 0.00056 0.00005 -0.02539 -0.01018 1.91394 A47 1.88055 -0.00014 0.00001 -0.01748 -0.00702 1.87352 A48 1.96965 -0.00016 0.00000 -0.00136 -0.00044 1.96921 A49 1.90702 -0.00032 -0.00002 0.00223 0.00077 1.90780 A50 1.93133 -0.00009 -0.00004 0.03584 0.01433 1.94566 A51 1.84818 0.00012 -0.00002 0.00615 0.00239 1.85057 A52 1.96291 -0.00053 0.00001 0.00092 0.00028 1.96318 A53 1.90559 -0.00010 -0.00002 -0.00465 -0.00193 1.90366 A54 1.91879 0.00005 -0.00004 0.00631 0.00239 1.92118 A55 1.90824 0.00050 0.00008 -0.04666 -0.01862 1.88962 A56 1.89601 0.00020 -0.00004 0.03553 0.01422 1.91023 A57 1.86997 -0.00010 0.00001 0.00872 0.00357 1.87354 A58 1.91655 -0.00014 0.00001 -0.00333 -0.00132 1.91523 A59 1.97866 0.00022 0.00002 -0.00922 -0.00367 1.97499 A60 1.91724 0.00033 0.00003 -0.01331 -0.00531 1.91193 A61 1.88661 -0.00011 -0.00002 0.00969 0.00385 1.89046 A62 1.88116 -0.00019 -0.00002 0.01374 0.00547 1.88663 A63 1.88075 -0.00014 -0.00002 0.00409 0.00160 1.88235 A64 2.10641 0.00019 -0.00002 0.02340 0.00860 2.11500 A65 2.07195 0.00026 0.00003 -0.03664 -0.01426 2.05770 A66 2.10482 -0.00045 -0.00001 0.01325 0.00566 2.11048 A67 2.11856 0.00019 -0.00004 0.02852 0.01048 2.12904 A68 2.13037 -0.00046 -0.00003 0.03317 0.01370 2.14407 A69 2.03109 0.00027 0.00006 -0.06042 -0.02365 2.00745 A70 2.00960 -0.00031 -0.00008 0.03925 0.01332 2.02293 A71 1.89578 0.00025 -0.00008 0.07496 0.03075 1.92654 A72 1.91612 -0.00013 0.00022 -0.14669 -0.05780 1.85832 A73 1.85594 -0.00006 0.00016 -0.06974 -0.02748 1.82846 A74 1.90944 0.00044 -0.00019 0.10372 0.04267 1.95211 A75 1.87128 -0.00019 -0.00003 -0.00049 -0.00018 1.87110 A76 1.96843 0.00033 0.00000 0.02665 0.00872 1.97715 A77 1.96267 0.00003 -0.00004 0.01664 0.00752 1.97019 A78 1.85759 -0.00031 0.00003 -0.01675 -0.00785 1.84974 A79 1.88453 -0.00003 0.00011 -0.04453 -0.01731 1.86722 A80 1.95707 -0.00033 -0.00010 0.00533 0.00413 1.96120 A81 1.82966 0.00029 -0.00001 0.01306 0.00521 1.83487 A82 1.87244 0.00014 0.00004 -0.02611 -0.01321 1.85924 A83 2.06368 -0.00365 -0.00021 0.06945 0.02757 2.09125 A84 2.17491 -0.00184 -0.00006 0.01527 0.00597 2.18088 A85 1.91949 0.00083 0.00005 -0.01515 -0.00608 1.91341 A86 2.18869 0.00102 0.00001 -0.00085 -0.00040 2.18829 A87 1.91628 -0.00003 0.00004 -0.02750 -0.01100 1.90528 A88 1.91774 0.00052 0.00001 -0.00787 -0.00318 1.91456 A89 1.91176 0.00007 -0.00001 0.00387 0.00154 1.91330 A90 1.87008 0.00006 0.00000 -0.01675 -0.00678 1.86330 A91 1.92528 -0.00023 -0.00002 0.01993 0.00796 1.93323 A92 1.92239 -0.00038 -0.00003 0.02773 0.01105 1.93345 A93 2.06980 -0.00039 -0.00016 0.04775 0.01894 2.08874 A94 2.16211 0.00074 0.00001 -0.01269 -0.00525 2.15686 A95 1.91356 0.00005 0.00000 -0.00109 -0.00063 1.91294 A96 2.20735 -0.00078 -0.00001 0.01224 0.00469 2.21205 A97 1.90767 0.00034 0.00003 -0.00388 -0.00156 1.90610 A98 1.92700 -0.00016 -0.00004 0.01293 0.00511 1.93211 A99 1.91336 0.00023 0.00003 -0.02671 -0.01068 1.90268 A100 1.92607 -0.00016 -0.00004 0.03593 0.01429 1.94035 A101 1.91807 -0.00044 0.00002 -0.00003 -0.00003 1.91804 A102 1.87145 0.00018 0.00002 -0.01879 -0.00751 1.86393 D1 3.11350 -0.00010 -0.00011 0.07517 0.03038 -3.13930 D2 -0.18335 -0.00004 -0.00023 0.11171 0.04475 -0.13860 D3 -1.04597 -0.00013 -0.00020 0.10290 0.04107 -1.00490 D4 1.94036 -0.00007 -0.00032 0.13944 0.05545 1.99581 D5 0.99087 -0.00044 -0.00024 0.13276 0.05304 1.04391 D6 -2.30598 -0.00038 -0.00036 0.16930 0.06741 -2.23857 D7 0.72602 -0.00016 0.00005 -0.03847 -0.01564 0.71038 D8 2.79018 -0.00010 0.00005 -0.01516 -0.00630 2.78388 D9 -1.42296 -0.00005 0.00007 -0.03993 -0.01613 -1.43909 D10 -1.38194 -0.00003 0.00016 -0.07545 -0.03003 -1.41197 D11 0.68223 0.00004 0.00016 -0.05215 -0.02070 0.66153 D12 2.75227 0.00008 0.00018 -0.07691 -0.03052 2.72175 D13 2.88404 -0.00014 0.00017 -0.06470 -0.02574 2.85830 D14 -1.33499 -0.00008 0.00017 -0.04140 -0.01640 -1.35139 D15 0.73505 -0.00004 0.00019 -0.06617 -0.02622 0.70883 D16 2.95605 0.00000 -0.00028 0.08026 0.03132 2.98737 D17 -0.15677 -0.00011 -0.00031 0.08337 0.03269 -0.12408 D18 -0.03273 -0.00006 -0.00015 0.04225 0.01646 -0.01627 D19 3.13764 -0.00016 -0.00018 0.04536 0.01782 -3.12772 D20 -2.84655 -0.00013 0.00034 -0.10542 -0.04122 -2.88777 D21 0.11544 0.00007 0.00036 -0.15963 -0.06329 0.05214 D22 0.15120 -0.00008 0.00023 -0.07014 -0.02728 0.12392 D23 3.11319 0.00012 0.00024 -0.12435 -0.04935 3.06384 D24 -0.05957 0.00005 0.00000 0.00917 0.00345 -0.05613 D25 3.14007 -0.00003 0.00000 -0.00574 -0.00230 3.13776 D26 3.05353 0.00014 0.00003 0.00665 0.00233 3.05586 D27 -0.03001 0.00006 0.00003 -0.00826 -0.00342 -0.03344 D28 0.03754 -0.00001 0.00008 -0.03269 -0.01269 0.02486 D29 -2.99642 -0.00008 0.00012 0.00681 0.00292 -2.99350 D30 3.12275 0.00005 0.00008 -0.01694 -0.00665 3.11610 D31 0.08879 -0.00003 0.00012 0.02255 0.00895 0.09774 D32 0.07664 -0.00003 0.00000 0.00323 0.00130 0.07794 D33 -2.97971 -0.00019 -0.00009 0.01761 0.00765 -2.97206 D34 3.10480 0.00020 -0.00002 -0.04730 -0.01928 3.08551 D35 0.04845 0.00004 -0.00010 -0.03292 -0.01293 0.03551 D36 -2.26224 0.00075 0.00138 -0.33619 -0.13320 -2.39543 D37 0.99345 0.00060 0.00140 -0.28860 -0.11394 0.87951 D38 -0.17704 0.00011 -0.00015 0.04791 0.01856 -0.15848 D39 3.11436 -0.00006 -0.00017 0.09413 0.03740 -3.13142 D40 2.89093 0.00023 -0.00009 0.03790 0.01420 2.90513 D41 -0.10085 0.00007 -0.00010 0.08412 0.03304 -0.06781 D42 2.89065 0.00025 0.00050 -0.22940 -0.09096 2.79968 D43 -0.17102 0.00008 0.00042 -0.21629 -0.08518 -0.25620 D44 -0.54828 0.00007 -0.00023 0.10241 0.04014 -0.50813 D45 1.53385 -0.00009 -0.00026 0.11706 0.04625 1.58011 D46 -2.68171 -0.00017 -0.00024 0.11730 0.04658 -2.63512 D47 2.43383 0.00016 -0.00022 0.05845 0.02253 2.45636 D48 -1.76723 -0.00001 -0.00025 0.07310 0.02864 -1.73859 D49 0.30039 -0.00009 -0.00023 0.07333 0.02897 0.32937 D50 1.00023 -0.00006 -0.00001 -0.01454 -0.00548 0.99476 D51 -1.17036 -0.00014 -0.00011 0.01860 0.00747 -1.16289 D52 3.01773 0.00018 -0.00003 -0.04250 -0.01650 3.00123 D53 -1.12033 -0.00016 -0.00004 0.00129 0.00036 -1.11997 D54 2.99226 -0.00024 -0.00015 0.03444 0.01331 3.00557 D55 0.89717 0.00008 -0.00007 -0.02667 -0.01067 0.88651 D56 2.92122 -0.00004 0.00004 -0.02546 -0.01051 2.91071 D57 0.75062 -0.00013 -0.00006 0.00768 0.00244 0.75307 D58 -1.34447 0.00019 0.00001 -0.05343 -0.02153 -1.36600 D59 -1.78168 0.00003 0.00010 -0.04426 -0.01779 -1.79947 D60 0.33971 0.00024 0.00019 -0.10609 -0.04246 0.29725 D61 2.38642 0.00010 0.00017 -0.09462 -0.03789 2.34853 D62 0.27191 0.00004 0.00008 -0.02285 -0.00893 0.26298 D63 2.39330 0.00026 0.00017 -0.08468 -0.03360 2.35970 D64 -1.84317 0.00011 0.00015 -0.07321 -0.02903 -1.87220 D65 2.56604 0.00012 0.00001 -0.01689 -0.00655 2.55949 D66 -1.59576 0.00033 0.00011 -0.07872 -0.03122 -1.62697 D67 0.45096 0.00019 0.00008 -0.06725 -0.02665 0.42431 D68 1.75957 -0.00006 0.00038 -0.18987 -0.07536 1.68421 D69 -2.38742 0.00018 0.00049 -0.21596 -0.08595 -2.47337 D70 -0.39346 0.00036 0.00048 -0.20167 -0.08053 -0.47398 D71 -0.22916 -0.00016 0.00038 -0.20414 -0.08083 -0.30999 D72 1.90704 0.00008 0.00049 -0.23022 -0.09142 1.81562 D73 -2.38219 0.00026 0.00048 -0.21593 -0.08600 -2.46818 D74 -2.44762 0.00004 0.00047 -0.22792 -0.09045 -2.53806 D75 -0.31142 0.00028 0.00058 -0.25400 -0.10103 -0.41246 D76 1.68254 0.00045 0.00057 -0.23972 -0.09561 1.58693 D77 -1.17366 0.00032 0.00007 -0.00085 -0.00016 -1.17382 D78 3.03363 0.00016 0.00007 -0.00655 -0.00247 3.03115 D79 0.94561 0.00032 0.00008 -0.00114 -0.00037 0.94525 D80 0.96593 -0.00007 0.00006 0.02414 0.00940 0.97533 D81 -1.10997 -0.00024 0.00007 0.01844 0.00709 -1.10289 D82 3.08520 -0.00007 0.00007 0.02385 0.00919 3.09439 D83 3.06129 0.00004 0.00008 0.02541 0.01048 3.07178 D84 0.98539 -0.00012 0.00009 0.01971 0.00817 0.99356 D85 -1.10262 0.00005 0.00009 0.02512 0.01027 -1.09235 D86 -0.61231 0.00020 -0.00020 0.10721 0.04348 -0.56883 D87 2.53076 0.00013 -0.00011 0.10088 0.04062 2.57138 D88 -2.70263 0.00021 -0.00024 0.11437 0.04670 -2.65593 D89 0.44044 0.00014 -0.00015 0.10804 0.04385 0.48429 D90 1.49718 0.00002 -0.00026 0.14034 0.05654 1.55372 D91 -1.64294 -0.00006 -0.00017 0.13401 0.05368 -1.58925 D92 2.27529 -0.00040 -0.00009 0.01246 0.00460 2.27988 D93 -1.70031 -0.00018 0.00018 -0.07225 -0.02897 -1.72928 D94 0.10916 -0.00018 -0.00011 0.00791 0.00314 0.11230 D95 2.41676 0.00003 0.00017 -0.07681 -0.03043 2.38633 D96 -1.95277 -0.00012 -0.00009 -0.00851 -0.00359 -1.95636 D97 0.35482 0.00009 0.00019 -0.09322 -0.03716 0.31767 D98 -0.99599 -0.00025 0.00015 -0.01850 -0.00728 -1.00327 D99 -3.07573 -0.00009 0.00013 0.00384 0.00165 -3.07408 D100 1.17337 -0.00006 0.00014 0.00811 0.00339 1.17676 D101 2.98403 -0.00023 -0.00013 0.06298 0.02502 3.00904 D102 0.90429 -0.00007 -0.00015 0.08533 0.03395 0.93823 D103 -1.12981 -0.00004 -0.00013 0.08960 0.03569 -1.09411 D104 2.98286 0.00002 -0.00009 0.02645 0.01038 2.99323 D105 -1.18820 -0.00008 -0.00010 0.03022 0.01187 -1.17633 D106 0.91691 0.00014 -0.00009 0.01971 0.00769 0.92460 D107 -0.97084 -0.00001 0.00018 -0.04297 -0.01690 -0.98774 D108 1.14129 -0.00011 0.00017 -0.03920 -0.01541 1.12588 D109 -3.03679 0.00010 0.00018 -0.04971 -0.01959 -3.05637 D110 0.76922 0.00015 -0.00015 0.02986 0.01186 0.78108 D111 -1.35067 0.00027 -0.00019 0.06779 0.02693 -1.32374 D112 2.89728 0.00000 -0.00022 0.06322 0.02515 2.92243 D113 2.83277 0.00011 -0.00011 -0.00523 -0.00219 2.83057 D114 0.71289 0.00023 -0.00015 0.03270 0.01287 0.72576 D115 -1.32236 -0.00004 -0.00018 0.02813 0.01110 -1.31126 D116 -1.42205 0.00001 -0.00017 0.02416 0.00955 -1.41249 D117 2.74126 0.00014 -0.00021 0.06209 0.02462 2.76588 D118 0.70602 -0.00013 -0.00023 0.05753 0.02285 0.72886 D119 -0.08212 0.00006 0.00012 -0.02646 -0.00979 -0.09191 D120 -3.13524 0.00004 0.00021 -0.04120 -0.01647 3.13148 D121 3.05797 0.00013 0.00003 -0.02006 -0.00687 3.05110 D122 0.00485 0.00012 0.00012 -0.03480 -0.01354 -0.00870 D123 0.64919 -0.00020 0.00025 -0.20878 -0.08399 0.56520 D124 -1.42914 -0.00010 0.00016 -0.19920 -0.08015 -1.50929 D125 2.81297 0.00005 0.00012 -0.15943 -0.06430 2.74866 D126 -2.57607 -0.00022 0.00016 -0.19060 -0.07614 -2.65221 D127 1.62877 -0.00012 0.00006 -0.18101 -0.07229 1.55648 D128 -0.41230 0.00003 0.00002 -0.14124 -0.05645 -0.46875 D129 -0.44640 0.00022 -0.00047 0.30282 0.12112 -0.32527 D130 -2.62585 -0.00003 -0.00050 0.29597 0.11833 -2.50752 D131 1.65035 -0.00018 -0.00050 0.30395 0.12017 1.77053 D132 1.65393 0.00030 -0.00051 0.37179 0.14830 1.80224 D133 -0.52553 0.00005 -0.00054 0.36494 0.14551 -0.38002 D134 -2.53250 -0.00010 -0.00054 0.37292 0.14735 -2.38515 D135 -2.61368 0.00026 -0.00055 0.38536 0.15384 -2.45985 D136 1.49004 0.00002 -0.00059 0.37850 0.15104 1.64109 D137 -0.51693 -0.00014 -0.00059 0.38649 0.15289 -0.36405 D138 2.09069 0.00089 -0.00417 2.48742 0.99235 3.08304 D139 -1.97142 0.00072 -0.00425 2.50734 0.99738 -0.97404 D140 0.03432 0.00077 -0.00417 2.47758 0.98661 1.02093 D141 0.36282 -0.00020 -0.00057 0.25931 0.10268 0.46550 D142 -1.79729 -0.00019 -0.00053 0.23420 0.09462 -1.70267 D143 2.44571 -0.00017 -0.00060 0.27684 0.11010 2.55581 D144 0.02449 -0.00037 -0.00025 0.07923 0.03148 0.05597 D145 -3.13145 0.00021 -0.00015 0.02521 0.00990 -3.12155 D146 -1.00012 -0.00051 0.00006 -0.02908 -0.01162 -1.01174 D147 1.05243 -0.00016 0.00009 -0.07057 -0.02812 1.02431 D148 -3.11676 -0.00025 0.00006 -0.03877 -0.01546 -3.13222 D149 2.12698 0.00004 0.00016 -0.08346 -0.03325 2.09373 D150 -2.10365 0.00040 0.00019 -0.12495 -0.04974 -2.15340 D151 0.01034 0.00031 0.00015 -0.09315 -0.03709 -0.02675 D152 0.10921 -0.00059 -0.00062 0.19342 0.07666 0.18587 D153 -3.05064 0.00015 -0.00043 0.10706 0.04249 -3.00815 D154 -3.01916 -0.00045 -0.00089 0.49168 0.19580 -2.82335 D155 -0.89734 -0.00053 -0.00096 0.54212 0.21593 -0.68142 D156 1.16066 -0.00026 -0.00095 0.51059 0.20330 1.36397 D157 0.10358 0.00033 -0.00070 0.40218 0.16015 0.26373 D158 2.22540 0.00025 -0.00076 0.45263 0.18027 2.40567 D159 -1.99978 0.00052 -0.00075 0.42110 0.16765 -1.83214 Item Value Threshold Converged? Maximum Force 0.003652 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 2.796473 0.001800 NO RMS Displacement 0.374962 0.001200 NO Predicted change in Energy=-9.976342D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063009 -0.023279 -0.079092 2 6 0 0.051074 -0.076486 1.432617 3 6 0 1.209843 -0.102297 2.237008 4 6 0 1.110783 0.034214 3.626988 5 6 0 -0.125729 0.267080 4.262313 6 6 0 -1.260789 0.327830 3.460106 7 6 0 -1.160110 0.068642 2.096618 8 6 0 -2.537322 0.220020 1.476912 9 6 0 -2.340733 0.906536 0.110305 10 6 0 -1.359146 -0.001724 -0.685675 11 1 0 -1.288053 0.400667 -1.707075 12 7 0 -1.859021 -1.414968 -0.744938 13 6 0 -3.199932 -1.634064 -0.194580 14 6 0 -3.238946 -1.174538 1.265354 15 1 0 -2.730389 -1.926608 1.875173 16 1 0 -4.279538 -1.127465 1.605327 17 1 0 -3.400369 -2.710651 -0.241150 18 1 0 -3.993972 -1.149346 -0.793132 19 6 0 -1.704271 -1.993511 -2.076163 20 1 0 -1.936373 -3.063261 -2.043709 21 1 0 -2.355331 -1.519205 -2.835298 22 1 0 -0.665982 -1.880494 -2.406437 23 6 0 -1.848032 2.319860 0.251045 24 6 0 -2.206857 3.076898 1.291197 25 6 0 -3.203246 2.608453 2.307528 26 6 0 -3.216944 1.058262 2.595150 27 1 0 -4.258279 0.774442 2.765508 28 8 0 -2.528832 0.720187 3.819548 29 1 0 -4.221196 2.840087 1.978383 30 8 0 -2.959029 3.368843 3.496124 31 6 0 -3.769102 3.206125 4.586071 32 8 0 -4.676921 2.410133 4.662295 33 6 0 -3.325087 4.132372 5.690047 34 1 0 -2.279809 3.920521 5.938415 35 1 0 -3.362453 5.169156 5.339347 36 1 0 -3.963927 3.995989 6.560744 37 1 0 -1.859203 4.099540 1.424800 38 1 0 -1.187180 2.708170 -0.521795 39 1 0 -3.290265 0.908728 -0.439119 40 8 0 -0.092393 0.564946 5.610077 41 6 0 -1.005570 -0.009409 6.454416 42 8 0 -1.735368 -0.910592 6.132143 43 6 0 -0.886677 0.610102 7.826429 44 1 0 -1.360622 -0.043892 8.557303 45 1 0 0.162309 0.791030 8.079543 46 1 0 -1.384267 1.586570 7.821666 47 1 0 1.994774 0.012372 4.256231 48 1 0 2.195147 -0.200177 1.787707 49 1 0 0.621186 0.867010 -0.397535 50 1 0 0.581061 -0.889268 -0.512029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512692 0.000000 3 C 2.585689 1.410835 0.000000 4 C 3.851774 2.439365 1.400176 0.000000 5 C 4.355195 2.855954 2.453987 1.409548 0.000000 6 C 3.794950 2.448504 2.790162 2.395498 1.391253 7 C 2.497635 1.388859 2.380254 2.738644 2.408227 8 C 3.040076 2.605700 3.837041 4.238634 3.684624 9 C 2.584260 2.904407 4.259952 5.004094 4.749138 10 C 1.546264 2.545874 3.892544 4.970000 5.106482 11 H 2.157644 3.446535 4.695556 5.860113 6.082962 12 N 2.464619 3.190884 4.475828 5.480292 5.559330 13 C 3.640708 3.955106 5.263559 5.997483 5.738377 14 C 3.746443 3.472453 4.678198 5.094952 4.555452 15 H 3.904470 3.369769 4.357117 4.654920 4.158721 16 H 4.786879 4.459663 5.619902 5.873004 5.124301 17 H 4.386710 4.653255 5.847978 6.545783 6.314375 18 H 4.270477 4.739977 6.112098 6.855420 6.521279 19 C 3.315628 4.366665 5.538248 6.675487 6.912188 20 H 4.135063 4.995560 6.081984 7.143971 7.357685 21 H 3.960156 5.107575 6.359747 7.495878 7.651014 22 H 3.065487 4.301970 5.314347 6.574588 7.026818 23 C 3.041606 3.277986 4.377384 5.037435 4.823950 24 C 4.079347 3.880990 4.761898 5.071546 4.588430 25 C 4.826011 4.308708 5.179623 5.194085 4.332934 26 C 4.367996 3.649531 4.590382 4.565367 3.600140 27 H 5.234658 4.590338 5.563124 5.487888 4.424456 28 O 4.740229 3.603893 4.142295 3.708697 2.485206 29 H 5.548557 5.201592 6.182289 6.246665 5.348790 30 O 5.781122 5.018872 5.568993 5.263102 4.270312 31 C 6.846741 5.942521 6.422900 5.898655 4.692224 32 O 7.132263 6.242438 6.844583 6.341479 5.046385 33 C 7.876014 6.873039 7.100809 6.381853 5.216780 34 H 7.566554 6.458429 6.485457 5.651742 4.560374 35 H 8.249524 7.377769 7.636663 7.022082 5.972163 36 H 8.744035 7.681339 7.890408 7.074974 5.824028 37 H 4.791057 4.592213 5.266324 5.495210 5.073871 38 H 3.036407 3.620402 4.610362 5.444545 5.474786 39 H 3.498958 3.954566 5.332430 6.055347 5.703461 40 O 5.721608 4.228852 3.676769 2.379486 1.380690 41 C 6.620330 5.132198 4.764789 3.532025 2.378210 42 O 6.526938 5.096337 4.949716 3.907561 2.733883 43 C 7.987511 6.498585 6.012033 4.685808 3.660551 44 H 8.752969 7.263271 6.823257 5.515610 4.479800 45 H 8.199773 6.704221 6.002548 4.614935 3.863772 46 H 8.191959 6.756175 6.385146 5.121563 3.999246 47 H 4.746369 3.429091 2.169454 1.085295 2.135755 48 H 2.839408 2.176794 1.087324 2.147962 3.424685 49 H 1.097990 2.136509 2.868255 4.138845 4.757308 50 H 1.098067 2.173280 2.927779 4.273744 4.962966 6 7 8 9 10 6 C 0.000000 7 C 1.391552 0.000000 8 C 2.360979 1.517782 0.000000 9 C 3.566840 2.457920 1.541935 0.000000 10 C 4.160022 2.790290 2.472661 1.556288 0.000000 11 H 5.167767 3.820300 3.425066 2.160303 1.100105 12 N 4.591038 3.280856 2.840756 2.520489 1.500215 13 C 4.578869 3.508514 2.582744 2.699227 2.508825 14 C 3.314687 2.560869 1.575381 2.543972 2.952228 15 H 3.123176 2.548693 2.191780 3.360550 3.484742 16 H 3.830266 3.376813 2.206247 3.182957 3.878746 17 H 5.244947 4.267129 3.505057 3.785551 3.420889 18 H 5.267103 4.226691 3.024912 2.788556 2.875915 19 C 6.019600 4.686223 4.268259 3.687275 2.453525 20 H 6.499839 5.249163 4.851376 4.534598 3.398597 21 H 6.651442 5.317293 4.653298 3.815889 2.813541 22 H 6.296572 4.931612 4.795255 4.111729 2.640317 23 C 3.822448 2.991213 2.527291 1.503345 2.550726 24 C 3.627201 3.285420 2.881918 2.474449 3.755602 25 C 3.209800 3.266424 2.614955 2.910024 4.378697 26 C 2.260138 2.336332 1.554024 2.639170 3.916477 27 H 3.109160 3.247186 2.220261 3.277886 4.573628 28 O 1.375164 2.294864 2.395451 3.718681 4.710240 29 H 4.155834 4.130997 3.154625 3.280926 4.833676 30 O 3.483257 4.010742 3.764325 4.231905 5.604266 31 C 3.980454 4.779960 4.483411 5.230758 6.624914 32 O 4.177463 4.942998 4.418274 5.332840 6.739841 33 C 4.869138 5.840699 5.803239 6.519854 7.848917 34 H 4.481947 5.554287 5.802158 6.561607 7.753077 35 H 5.602408 6.432795 6.331919 6.823248 8.188536 36 H 5.511470 6.573725 6.491417 7.334005 8.676242 37 H 4.327398 4.145867 3.938685 3.486409 4.639454 38 H 4.639717 3.718054 3.465343 2.230722 2.720285 39 H 4.433980 3.416616 2.170811 1.097035 2.149170 40 O 2.458403 3.705500 4.814530 5.951403 6.446881 41 C 3.024030 4.361236 5.212911 6.547469 7.148844 42 O 2.983068 4.192289 4.857221 6.319094 6.888413 43 C 4.391402 5.761830 6.572150 7.857526 8.547133 44 H 5.111708 6.464776 7.182355 8.556618 9.243075 45 H 4.855817 6.169768 7.156032 8.353880 8.931536 46 H 4.541241 5.927101 6.591881 7.800151 8.654372 47 H 3.366307 3.823662 5.320491 6.065051 5.972556 48 H 3.875462 3.380154 4.761241 4.961117 4.334743 49 H 4.325961 3.167208 3.729386 3.005399 2.181614 50 H 4.544403 3.279376 3.861440 3.485555 2.140629 11 12 13 14 15 11 H 0.000000 12 N 2.132661 0.000000 13 C 3.175383 1.465927 0.000000 14 C 3.888777 2.450158 1.531043 0.000000 15 H 4.508775 2.808210 2.142413 1.093672 0.000000 16 H 4.717646 3.386046 2.159133 1.095733 1.763891 17 H 4.036226 2.075658 1.096076 2.157604 2.354235 18 H 3.249589 2.151951 1.106216 2.192729 3.052971 19 C 2.457957 1.459732 2.430341 3.767184 4.082946 20 H 3.540119 2.099919 2.656777 4.026645 4.156932 21 H 2.469389 2.150998 2.774875 4.208909 4.742909 22 H 2.465720 2.097768 3.372527 4.538784 4.753534 23 C 2.798413 3.865364 4.202349 3.895418 4.631289 24 C 4.122626 4.944056 5.038541 4.374995 5.064601 25 C 4.965815 5.226127 4.925394 3.924082 4.580098 26 C 4.760482 4.372300 3.877049 2.598892 3.108786 27 H 5.382003 4.782593 3.960192 2.662335 3.228438 28 O 5.673200 5.083510 4.701713 3.258551 3.290402 29 H 5.304404 5.576903 5.077675 4.194096 4.995452 30 O 6.218964 6.487024 6.221609 5.069221 5.542703 31 C 7.323243 7.309074 6.826860 5.522539 5.896850 32 O 7.489409 7.197925 6.490475 5.143622 5.510386 33 C 8.531855 8.621564 8.239921 6.910038 7.184579 34 H 8.475050 8.562226 8.325484 6.979762 7.134555 35 H 8.757493 9.090078 8.771235 7.540234 7.921482 36 H 9.404439 9.331778 8.826981 7.436471 7.652015 37 H 4.880217 5.926007 6.106895 5.453899 6.105429 38 H 2.596080 4.183470 4.797212 4.741209 5.441334 39 H 2.423777 2.746188 2.556121 2.692185 3.702505 40 O 7.416017 6.886745 6.941649 5.639434 5.207338 41 C 8.176668 7.384760 7.187759 5.768176 5.255484 42 O 7.960706 6.896661 6.534202 5.100594 4.488223 43 C 9.544248 8.860852 8.644306 7.194847 6.726932 44 H 10.274257 9.415941 9.083346 7.614394 7.076139 45 H 9.901203 9.317922 9.254559 7.865441 7.365288 46 H 9.602735 9.089627 8.827759 7.351787 7.036706 47 H 6.818266 6.473077 7.036011 6.143771 5.635268 48 H 4.970633 4.932168 5.923881 5.545412 5.220069 49 H 2.361686 3.388146 4.571379 4.672658 4.919610 50 H 2.566253 2.506912 3.866705 4.222904 4.211949 16 17 18 19 20 16 H 0.000000 17 H 2.586289 0.000000 18 H 2.415498 1.759182 0.000000 19 C 4.575522 2.599675 2.757084 0.000000 20 H 4.749020 2.348795 3.075830 1.095121 0.000000 21 H 4.855428 3.039942 2.644311 1.106856 1.785006 22 H 5.451521 3.585317 3.769993 1.095399 1.773247 23 C 4.430615 5.287537 4.210790 4.903237 5.852495 24 C 4.698016 6.104776 5.039776 6.107434 6.992590 25 C 3.950769 5.901482 4.935625 6.530064 7.259929 26 C 2.624169 4.720482 4.117980 5.781233 6.336074 27 H 2.227942 4.682081 4.053978 6.134028 6.576305 28 O 3.373658 5.386975 5.188314 6.542436 7.003091 29 H 3.985479 6.034135 4.862972 6.792490 7.499811 30 O 5.053281 7.149983 6.315287 7.834516 8.550295 31 C 5.284448 7.645016 6.925064 8.699718 9.306884 32 O 4.692288 7.203873 6.549656 8.581115 9.079600 33 C 6.727690 9.056033 8.389014 10.023348 10.654420 34 H 6.946707 9.133189 8.599746 9.976998 10.611573 35 H 7.377763 9.655814 8.827773 10.442373 11.149705 36 H 7.134813 9.568823 8.975236 10.750642 11.312851 37 H 5.763003 7.178391 6.085003 7.028941 7.958784 38 H 5.366509 5.860085 4.778298 4.978880 6.015558 39 H 3.050328 3.626461 2.203678 3.690295 4.492709 40 O 6.036097 7.477239 7.691697 8.259669 8.668598 41 C 5.956726 7.606733 7.921928 8.786104 9.078025 42 O 5.197298 6.828713 7.288191 8.279491 8.456888 43 C 7.296079 9.079201 9.329939 10.271737 10.583718 44 H 7.617361 9.417269 9.776871 10.816178 11.037642 45 H 8.082457 9.705070 9.988197 10.694679 11.033597 46 H 7.375056 9.356270 9.408004 10.530261 10.920228 47 H 6.906050 7.533185 7.919011 7.603007 8.037580 48 H 6.543292 6.459763 6.772506 5.775032 6.320321 49 H 5.657427 5.384888 5.051917 4.050694 4.969712 50 H 5.307105 4.386639 4.591033 2.981378 3.661935 21 22 23 24 25 21 H 0.000000 22 H 1.779986 0.000000 23 C 4.951897 5.109053 0.000000 24 C 6.178525 6.373580 1.335581 0.000000 25 C 6.648697 6.986402 2.479720 1.498386 0.000000 26 C 6.072518 6.337157 2.993388 2.606810 1.576707 27 H 6.344372 6.833908 3.810529 3.418075 2.164818 28 O 7.023671 6.999760 3.969465 3.471357 2.511292 29 H 6.756952 7.358673 2.980980 2.141464 1.094630 30 O 8.021494 8.225195 3.586812 2.347914 1.431990 31 C 8.910904 9.186850 4.823736 3.648768 2.422636 32 O 8.777435 9.190434 5.241172 4.232032 2.784955 33 C 10.274350 10.429691 5.920273 4.659866 3.711955 34 H 10.323486 10.290421 5.924080 4.723734 3.969584 35 H 10.610056 10.815067 6.025178 4.701113 3.971709 36 H 11.013199 11.216943 6.862850 5.630289 4.538032 37 H 7.068584 7.201594 2.131921 1.088352 2.192944 38 H 4.958586 4.987921 1.088481 2.112496 3.475562 39 H 3.537037 4.305457 2.132524 2.978041 3.231208 40 O 8.988266 8.400814 5.906032 5.425272 4.975957 41 C 9.507898 9.062615 6.679599 6.134102 5.373979 42 O 9.009427 8.659772 6.710874 6.289447 5.400558 43 C 10.971022 10.533913 7.825210 7.108953 6.310164 44 H 11.530714 11.138188 8.649787 7.953097 7.034905 45 H 11.437196 10.852598 8.225823 7.544520 6.924315 46 H 11.142696 10.823611 7.620176 6.748685 5.895646 47 H 8.459251 7.419819 6.011087 5.986355 6.128335 48 H 6.619581 5.347931 5.005917 5.510297 6.107475 49 H 4.527291 3.638855 2.937425 3.966515 4.997626 50 H 3.796946 2.475162 4.096496 5.172483 5.874090 26 27 28 29 30 26 C 0.000000 27 H 1.092683 0.000000 28 O 1.444626 2.026063 0.000000 29 H 2.136311 2.210845 3.278409 0.000000 30 O 2.493403 2.992118 2.702786 2.043572 0.000000 31 C 2.980262 3.076821 2.881964 2.671781 1.367728 32 O 2.869177 2.539399 2.860144 2.756072 2.286970 33 C 4.363512 4.549667 3.971876 4.031063 2.351653 34 H 4.499797 4.886665 3.846264 4.540725 2.594315 35 H 4.944819 5.171138 4.774729 4.178287 2.607939 36 H 4.991408 4.986865 4.506055 4.732899 3.285578 37 H 3.530234 4.313855 4.195623 2.733439 2.456404 38 H 4.069088 4.896664 4.959775 3.933643 4.440677 39 H 3.038836 3.350332 4.330309 3.231268 4.652744 40 O 4.369892 5.048769 3.027594 5.950839 4.533016 41 C 4.574279 4.980219 3.129722 6.204414 4.896945 42 O 4.310659 4.531959 2.938898 6.123779 5.172959 43 C 5.744325 6.083389 4.331730 7.091650 5.536861 44 H 6.340974 6.527709 4.939115 7.731909 6.310087 45 H 6.447428 6.912368 5.039326 7.787035 6.115194 46 H 5.563657 5.872327 4.251775 6.615393 4.936261 47 H 5.569118 6.473305 4.599424 7.198809 6.031901 48 H 5.614833 6.599446 5.224119 7.102747 6.497855 49 H 4.870726 5.815719 5.265734 5.743403 5.851298 50 H 5.279420 6.076956 5.569950 6.570534 6.835864 31 32 33 34 35 31 C 0.000000 32 O 1.209772 0.000000 33 C 1.507928 2.418644 0.000000 34 H 2.134758 3.107395 1.095068 0.000000 35 H 2.141560 3.130245 1.095129 1.757865 0.000000 36 H 2.135690 2.574375 1.088499 1.797009 1.797193 37 H 3.799940 4.612484 4.510236 4.536704 4.327530 38 H 5.744961 6.256349 6.722052 6.663178 6.718724 39 H 5.546157 5.495585 6.925300 7.124947 7.179633 40 O 4.641401 5.031987 4.814897 4.019014 5.653789 41 C 4.633301 4.748125 4.808198 4.163447 5.797914 42 O 4.844974 4.673372 5.306048 4.865553 6.343443 43 C 5.054466 5.255264 4.787104 4.057621 5.753262 44 H 5.668692 5.673726 5.433366 4.839427 6.445033 45 H 5.787315 6.141434 5.388523 4.510219 6.253048 46 H 4.333528 4.636965 3.845996 3.129849 4.786444 47 H 6.597812 7.101102 6.879764 6.031205 7.514349 48 H 7.416603 7.893179 8.029459 7.364357 8.504751 49 H 7.041478 7.486857 7.955772 7.608151 8.203027 50 H 7.854094 8.081216 8.884853 8.539723 9.300237 36 37 38 39 40 36 H 0.000000 37 H 5.551442 0.000000 38 H 7.715644 2.485308 0.000000 39 H 7.680044 3.962754 2.769078 0.000000 40 O 5.259714 5.755999 6.587247 6.851084 0.000000 41 C 4.980601 6.550511 7.489041 7.320084 1.369921 42 O 5.405989 6.875744 7.594132 6.993506 2.269170 43 C 4.747174 7.355464 8.613073 8.613112 2.354812 44 H 5.204237 8.263730 9.488622 9.250223 3.265767 45 H 5.440986 7.701841 8.915131 9.192482 2.492840 46 H 3.748315 6.889157 8.420817 8.504873 2.757495 47 H 7.529017 6.290874 6.342057 7.126108 2.548432 48 H 8.850078 5.920897 5.023187 6.023136 4.519819 49 H 8.901203 4.463461 2.583698 3.911894 6.057379 50 H 9.723516 5.881701 4.008532 4.269107 6.328385 41 42 43 44 45 41 C 0.000000 42 O 1.203577 0.000000 43 C 1.510082 2.429689 0.000000 44 H 2.132929 2.602500 1.089270 0.000000 45 H 2.155384 3.207656 1.094154 1.801296 0.000000 46 H 2.135400 3.035388 1.095952 1.788891 1.758204 47 H 3.719483 4.276081 4.626700 5.455371 4.310679 48 H 5.662080 5.901505 6.827910 7.648226 6.685965 49 H 7.096737 7.165885 8.365001 9.216639 8.489829 50 H 7.198813 7.036428 8.598386 9.313301 8.764352 46 47 48 49 50 46 H 0.000000 47 H 5.158328 0.000000 48 H 7.239705 2.485747 0.000000 49 H 8.490870 4.926935 2.896812 0.000000 50 H 8.913067 5.054488 2.892905 1.760464 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.901868 -1.056627 1.379534 2 6 0 1.502928 -1.498626 1.010969 3 6 0 0.821764 -2.573569 1.620042 4 6 0 -0.533292 -2.798721 1.348703 5 6 0 -1.276934 -1.933281 0.521156 6 6 0 -0.608557 -0.853895 -0.047863 7 6 0 0.764049 -0.715048 0.134047 8 6 0 1.216847 0.546371 -0.578313 9 6 0 2.271669 1.216819 0.324691 10 6 0 3.384647 0.151262 0.543554 11 1 0 4.207009 0.636876 1.089567 12 7 0 3.899830 -0.368063 -0.766229 13 6 0 3.385857 0.309447 -1.960279 14 6 0 1.857208 0.226581 -1.981701 15 1 0 1.572954 -0.785960 -2.281834 16 1 0 1.465159 0.914115 -2.739477 17 1 0 3.789570 -0.216013 -2.833372 18 1 0 3.736006 1.355409 -2.044392 19 6 0 5.355255 -0.479773 -0.774884 20 1 0 5.680817 -0.999821 -1.681995 21 1 0 5.867340 0.500617 -0.733237 22 1 0 5.682907 -1.066749 0.089987 23 6 0 1.679711 1.718908 1.612146 24 6 0 0.424299 2.171491 1.665857 25 6 0 -0.421437 2.313527 0.437152 26 6 0 -0.157375 1.260591 -0.706352 27 1 0 -0.276462 1.785499 -1.657271 28 8 0 -1.150379 0.211578 -0.727768 29 1 0 -0.248828 3.286318 -0.034122 30 8 0 -1.783945 2.291845 0.877266 31 6 0 -2.793802 2.473009 -0.027193 32 8 0 -2.640787 2.602515 -1.220240 33 6 0 -4.123192 2.435613 0.683560 34 1 0 -4.225421 1.477915 1.204653 35 1 0 -4.153982 3.217087 1.450148 36 1 0 -4.927250 2.570296 -0.037677 37 1 0 -0.034280 2.532421 2.584522 38 1 0 2.306440 1.701179 2.501916 39 1 0 2.733553 2.055378 -0.211000 40 8 0 -2.640766 -2.140024 0.461786 41 6 0 -3.284245 -2.077843 -0.746002 42 8 0 -2.711747 -2.033738 -1.803782 43 6 0 -4.776964 -2.148988 -0.529032 44 1 0 -5.262505 -2.423216 -1.464744 45 1 0 -5.018827 -2.861473 0.265348 46 1 0 -5.136455 -1.168844 -0.195575 47 1 0 -1.066806 -3.624429 1.808522 48 1 0 1.330737 -3.223264 2.327938 49 1 0 2.924102 -0.807035 2.448548 50 1 0 3.634572 -1.860756 1.230296 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3113376 0.1646407 0.1343394 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2701.0210878892 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 3.20D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999514 -0.002442 -0.005009 0.030657 Ang= -3.57 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) = -1244.92922001 A.U. after 16 cycles NFock= 16 Conv=0.57D-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 -0.000998380 -0.002843679 -0.001402839 2 6 0.001490158 0.000204484 0.006063132 3 6 -0.003237681 0.000018311 0.003802372 4 6 -0.006072048 -0.000404766 -0.002164927 5 6 0.007181483 -0.002931776 -0.009986055 6 6 -0.000493823 -0.000238908 -0.000763799 7 6 0.000944003 0.002385961 -0.001330144 8 6 0.001279078 -0.002580949 0.001406168 9 6 0.001548363 -0.006074592 -0.002843501 10 6 -0.003122841 -0.007002763 -0.000048288 11 1 -0.000603095 0.000547639 -0.001008840 12 7 -0.002021130 0.004464931 -0.003134705 13 6 0.006622188 0.001653175 -0.001040238 14 6 0.001438075 0.003133638 0.000815884 15 1 -0.000279227 0.000886864 0.001695338 16 1 -0.000548017 0.000240078 -0.000205305 17 1 -0.000513679 -0.000036411 0.000112330 18 1 -0.000957955 0.001228094 -0.000303232 19 6 0.000818229 0.002602453 0.004313748 20 1 0.000126330 -0.000223566 -0.000171923 21 1 -0.000447370 -0.000214238 -0.000775188 22 1 0.000078549 -0.000757430 -0.000500747 23 6 -0.001318793 0.002211822 0.001927741 24 6 -0.000266017 0.000579622 -0.003115139 25 6 -0.001953574 -0.011498606 0.009681099 26 6 -0.009578585 -0.001697697 -0.006242459 27 1 0.003193476 -0.000494010 -0.000022064 28 8 0.009807045 0.000734655 0.001145958 29 1 -0.002462760 0.002258698 -0.002945446 30 8 -0.001760181 0.005659849 0.010501773 31 6 0.005063417 -0.005136941 -0.003419897 32 8 -0.001929298 0.005334396 -0.005059129 33 6 0.002058187 0.001684578 -0.003255806 34 1 -0.000255624 -0.000346862 0.001325348 35 1 -0.000755409 0.000475838 0.001492740 36 1 -0.000327112 0.000409016 0.000968576 37 1 0.000290664 -0.000715510 -0.002107949 38 1 0.000410480 0.001057495 0.000864035 39 1 -0.001728522 0.001590322 -0.000974191 40 8 -0.002035060 0.008148079 0.003730322 41 6 0.004454658 -0.007800996 0.002606471 42 8 -0.002929493 0.001289319 0.000671029 43 6 -0.000001898 0.002089038 -0.002925742 44 1 -0.000585338 0.000575972 0.001038050 45 1 -0.000376036 -0.001544906 0.000309505 46 1 -0.001451565 -0.000348717 0.001183213 47 1 0.000807823 0.000024371 -0.000554742 48 1 -0.000596442 -0.000684873 -0.000742354 49 1 0.000559097 0.000993523 -0.000074046 50 1 0.001435651 0.001095975 0.001463865 ------------------------------------------------------------------- Cartesian Forces: Max 0.011498606 RMS 0.003226841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008920247 RMS 0.001845406 Search for a local minimum. Step number 12 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 DE= 3.89D-03 DEPred=-9.98D-04 R=-3.90D+00 Trust test=-3.90D+00 RLast= 1.91D+00 DXMaxT set to 4.93D-01 ITU= -1 1 1 1 0 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51297. Iteration 1 RMS(Cart)= 0.11704252 RMS(Int)= 0.03133427 Iteration 2 RMS(Cart)= 0.06976958 RMS(Int)= 0.01210399 Iteration 3 RMS(Cart)= 0.03916426 RMS(Int)= 0.00148399 Iteration 4 RMS(Cart)= 0.00214992 RMS(Int)= 0.00011614 Iteration 5 RMS(Cart)= 0.00000605 RMS(Int)= 0.00011611 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85857 0.00140 0.00206 0.00000 0.00195 2.86052 R2 2.92202 0.00190 0.00061 0.00000 0.00048 2.92250 R3 2.07490 0.00111 0.00161 0.00000 0.00161 2.07651 R4 2.07505 -0.00076 -0.00115 0.00000 -0.00115 2.07390 R5 2.66609 -0.00370 -0.00415 0.00000 -0.00415 2.66194 R6 2.62456 -0.00338 -0.00113 0.00000 -0.00099 2.62358 R7 2.64595 -0.00467 -0.00190 0.00000 -0.00200 2.64395 R8 2.05475 -0.00017 -0.00019 0.00000 -0.00019 2.05455 R9 2.66366 -0.00583 -0.00772 0.00000 -0.00782 2.65584 R10 2.05091 0.00034 0.00034 0.00000 0.00034 2.05125 R11 2.62909 -0.00196 -0.00008 0.00000 -0.00008 2.62901 R12 2.60913 0.00691 0.00854 0.00000 0.00854 2.61766 R13 2.62965 -0.00263 -0.00382 0.00000 -0.00385 2.62580 R14 2.59868 -0.00328 -0.00784 0.00000 -0.00806 2.59062 R15 2.86819 -0.00018 -0.00088 0.00000 -0.00062 2.86757 R16 2.91384 0.00005 0.00409 0.00000 0.00429 2.91813 R17 2.97704 -0.00602 -0.00796 0.00000 -0.00796 2.96908 R18 2.93668 0.00099 0.00561 0.00000 0.00599 2.94267 R19 2.94096 -0.00084 0.00192 0.00000 0.00186 2.94282 R20 2.84091 0.00110 0.00436 0.00000 0.00424 2.84515 R21 2.07309 0.00199 0.00175 0.00000 0.00175 2.07485 R22 2.07890 0.00110 0.00184 0.00000 0.00184 2.08074 R23 2.83499 -0.00761 -0.01292 0.00000 -0.01292 2.82207 R24 2.77020 -0.00342 -0.00772 0.00000 -0.00773 2.76247 R25 2.75849 -0.00311 -0.00552 0.00000 -0.00552 2.75298 R26 2.89325 0.00128 0.00228 0.00000 0.00227 2.89552 R27 2.07128 0.00013 0.00008 0.00000 0.00008 2.07136 R28 2.09045 0.00139 0.00223 0.00000 0.00223 2.09268 R29 2.06674 0.00021 0.00051 0.00000 0.00051 2.06725 R30 2.07064 0.00047 0.00096 0.00000 0.00096 2.07159 R31 2.06948 0.00019 0.00040 0.00000 0.00040 2.06988 R32 2.09165 0.00070 0.00119 0.00000 0.00119 2.09285 R33 2.07000 0.00015 0.00023 0.00000 0.00023 2.07023 R34 2.52388 -0.00203 -0.00019 0.00000 -0.00034 2.52354 R35 2.05693 0.00001 -0.00012 0.00000 -0.00012 2.05681 R36 2.83154 0.00328 0.00731 0.00000 0.00727 2.83881 R37 2.05669 -0.00084 -0.00095 0.00000 -0.00095 2.05574 R38 2.97954 -0.00014 -0.01927 0.00000 -0.01918 2.96037 R39 2.06855 0.00365 0.00157 0.00000 0.00157 2.07012 R40 2.70607 0.00677 0.00624 0.00000 0.00624 2.71231 R41 2.06487 -0.00292 -0.00053 0.00000 -0.00053 2.06434 R42 2.72995 0.00388 0.00921 0.00000 0.00916 2.73911 R43 2.58463 -0.00892 -0.00586 0.00000 -0.00586 2.57877 R44 2.28614 -0.00238 0.00084 0.00000 0.00084 2.28698 R45 2.84957 0.00197 0.00137 0.00000 0.00137 2.85094 R46 2.06938 0.00012 -0.00036 0.00000 -0.00036 2.06902 R47 2.06949 0.00000 -0.00015 0.00000 -0.00015 2.06934 R48 2.05697 0.00091 0.00130 0.00000 0.00130 2.05827 R49 2.58878 0.00477 0.00237 0.00000 0.00237 2.59115 R50 2.27443 0.00063 0.00057 0.00000 0.00057 2.27500 R51 2.85364 -0.00023 -0.00086 0.00000 -0.00086 2.85279 R52 2.05842 0.00060 0.00072 0.00000 0.00072 2.05915 R53 2.06765 -0.00054 0.00042 0.00000 0.00042 2.06807 R54 2.07105 0.00035 -0.00076 0.00000 -0.00076 2.07029 A1 1.96630 0.00002 -0.00071 0.00000 -0.00065 1.96565 A2 1.89902 -0.00048 -0.00462 0.00000 -0.00461 1.89442 A3 1.94980 -0.00079 -0.00110 0.00000 -0.00112 1.94868 A4 1.92035 0.00023 -0.00140 0.00000 -0.00137 1.91899 A5 1.86528 0.00138 0.00997 0.00000 0.00991 1.87519 A6 1.86009 -0.00034 -0.00217 0.00000 -0.00215 1.85794 A7 2.16995 -0.00028 -0.00156 0.00000 -0.00179 2.16816 A8 2.07257 -0.00018 -0.00221 0.00000 -0.00204 2.07053 A9 2.03263 0.00048 0.00285 0.00000 0.00294 2.03557 A10 2.10146 0.00103 0.00107 0.00000 0.00112 2.10259 A11 2.10636 -0.00150 -0.00406 0.00000 -0.00409 2.10227 A12 2.07498 0.00047 0.00300 0.00000 0.00298 2.07796 A13 2.12424 -0.00029 -0.00318 0.00000 -0.00322 2.12102 A14 2.11295 -0.00077 -0.00264 0.00000 -0.00262 2.11033 A15 2.04488 0.00108 0.00568 0.00000 0.00570 2.05058 A16 2.05220 -0.00006 0.00216 0.00000 0.00222 2.05442 A17 2.04254 0.00421 0.01258 0.00000 0.01256 2.05511 A18 2.18112 -0.00406 -0.01375 0.00000 -0.01376 2.16736 A19 2.09188 0.00092 0.00191 0.00000 0.00200 2.09387 A20 2.23197 -0.00148 -0.00679 0.00000 -0.00707 2.22490 A21 1.95624 0.00060 0.00508 0.00000 0.00528 1.96152 A22 2.15437 -0.00202 -0.00635 0.00000 -0.00650 2.14786 A23 2.22248 0.00109 0.00375 0.00000 0.00380 2.22628 A24 1.89214 0.00103 0.00407 0.00000 0.00423 1.89636 A25 1.86564 -0.00010 -0.00539 0.00000 -0.00543 1.86021 A26 1.95052 0.00043 0.00645 0.00000 0.00639 1.95691 A27 1.72827 0.00007 0.00359 0.00000 0.00372 1.73199 A28 1.90910 -0.00067 -0.00278 0.00000 -0.00281 1.90629 A29 2.04132 0.00109 0.00335 0.00000 0.00341 2.04473 A30 1.95989 -0.00067 -0.00413 0.00000 -0.00419 1.95570 A31 1.84822 0.00069 0.00150 0.00000 0.00153 1.84975 A32 1.95776 -0.00222 -0.00927 0.00000 -0.00914 1.94863 A33 1.91178 0.00079 0.00287 0.00000 0.00293 1.91471 A34 1.97124 0.00106 0.00914 0.00000 0.00900 1.98024 A35 1.86600 0.00002 0.00297 0.00000 0.00290 1.86890 A36 1.90570 -0.00021 -0.00651 0.00000 -0.00648 1.89922 A37 1.96882 -0.00073 -0.00089 0.00000 -0.00079 1.96803 A38 1.88587 0.00055 0.00177 0.00000 0.00175 1.88762 A39 1.88475 0.00062 0.00061 0.00000 0.00059 1.88534 A40 1.87775 0.00005 -0.00437 0.00000 -0.00441 1.87335 A41 1.93887 -0.00027 -0.00007 0.00000 -0.00010 1.93878 A42 1.90649 -0.00020 0.00315 0.00000 0.00317 1.90966 A43 2.01612 -0.00057 0.00153 0.00000 0.00158 2.01770 A44 1.95418 -0.00034 0.00549 0.00000 0.00555 1.95973 A45 1.96072 0.00121 0.00699 0.00000 0.00703 1.96775 A46 1.91394 0.00189 0.00522 0.00000 0.00524 1.91918 A47 1.87352 -0.00044 0.00360 0.00000 0.00361 1.87714 A48 1.96921 -0.00031 0.00023 0.00000 0.00020 1.96941 A49 1.90780 -0.00092 -0.00040 0.00000 -0.00037 1.90742 A50 1.94566 -0.00073 -0.00735 0.00000 -0.00736 1.93830 A51 1.85057 0.00040 -0.00122 0.00000 -0.00121 1.84935 A52 1.96318 -0.00163 -0.00014 0.00000 -0.00012 1.96307 A53 1.90366 -0.00008 0.00099 0.00000 0.00101 1.90467 A54 1.92118 0.00019 -0.00123 0.00000 -0.00120 1.91998 A55 1.88962 0.00139 0.00955 0.00000 0.00956 1.89918 A56 1.91023 0.00059 -0.00729 0.00000 -0.00731 1.90292 A57 1.87354 -0.00039 -0.00183 0.00000 -0.00185 1.87169 A58 1.91523 -0.00017 0.00068 0.00000 0.00068 1.91590 A59 1.97499 0.00063 0.00188 0.00000 0.00189 1.97688 A60 1.91193 0.00101 0.00272 0.00000 0.00272 1.91466 A61 1.89046 -0.00044 -0.00197 0.00000 -0.00197 1.88849 A62 1.88663 -0.00070 -0.00281 0.00000 -0.00281 1.88383 A63 1.88235 -0.00040 -0.00082 0.00000 -0.00082 1.88153 A64 2.11500 0.00098 -0.00441 0.00000 -0.00423 2.11078 A65 2.05770 0.00091 0.00731 0.00000 0.00722 2.06492 A66 2.11048 -0.00189 -0.00290 0.00000 -0.00299 2.10749 A67 2.12904 0.00232 -0.00538 0.00000 -0.00516 2.12388 A68 2.14407 -0.00317 -0.00703 0.00000 -0.00714 2.13693 A69 2.00745 0.00085 0.01213 0.00000 0.01202 2.01946 A70 2.02293 -0.00341 -0.00684 0.00000 -0.00627 2.01666 A71 1.92654 -0.00202 -0.01577 0.00000 -0.01598 1.91055 A72 1.85832 -0.00060 0.02965 0.00000 0.02948 1.88780 A73 1.82846 0.00299 0.01410 0.00000 0.01404 1.84250 A74 1.95211 0.00448 -0.02189 0.00000 -0.02223 1.92988 A75 1.87110 -0.00141 0.00009 0.00000 0.00008 1.87118 A76 1.97715 0.00155 -0.00448 0.00000 -0.00399 1.97316 A77 1.97019 -0.00009 -0.00386 0.00000 -0.00408 1.96611 A78 1.84974 -0.00199 0.00403 0.00000 0.00433 1.85407 A79 1.86722 0.00024 0.00888 0.00000 0.00878 1.87600 A80 1.96120 -0.00142 -0.00212 0.00000 -0.00264 1.95855 A81 1.83487 0.00167 -0.00267 0.00000 -0.00267 1.83220 A82 1.85924 0.00088 0.00678 0.00000 0.00747 1.86671 A83 2.09125 -0.00662 -0.01414 0.00000 -0.01414 2.07711 A84 2.18088 -0.00392 -0.00306 0.00000 -0.00304 2.17783 A85 1.91341 0.00167 0.00312 0.00000 0.00314 1.91655 A86 2.18829 0.00237 0.00021 0.00000 0.00023 2.18851 A87 1.90528 0.00084 0.00564 0.00000 0.00565 1.91093 A88 1.91456 0.00179 0.00163 0.00000 0.00164 1.91620 A89 1.91330 -0.00005 -0.00079 0.00000 -0.00079 1.91251 A90 1.86330 -0.00006 0.00348 0.00000 0.00350 1.86680 A91 1.93323 -0.00104 -0.00408 0.00000 -0.00408 1.92915 A92 1.93345 -0.00142 -0.00567 0.00000 -0.00567 1.92778 A93 2.08874 -0.00276 -0.00972 0.00000 -0.00972 2.07903 A94 2.15686 0.00146 0.00269 0.00000 0.00274 2.15960 A95 1.91294 0.00096 0.00032 0.00000 0.00037 1.91331 A96 2.21205 -0.00230 -0.00241 0.00000 -0.00236 2.20969 A97 1.90610 0.00083 0.00080 0.00000 0.00081 1.90692 A98 1.93211 -0.00039 -0.00262 0.00000 -0.00261 1.92950 A99 1.90268 0.00113 0.00548 0.00000 0.00548 1.90817 A100 1.94035 -0.00072 -0.00733 0.00000 -0.00732 1.93303 A101 1.91804 -0.00168 0.00002 0.00000 0.00003 1.91807 A102 1.86393 0.00084 0.00385 0.00000 0.00386 1.86779 D1 -3.13930 -0.00032 -0.01558 0.00000 -0.01569 3.12819 D2 -0.13860 -0.00012 -0.02296 0.00000 -0.02303 -0.16163 D3 -1.00490 -0.00035 -0.02107 0.00000 -0.02110 -1.02600 D4 1.99581 -0.00015 -0.02845 0.00000 -0.02844 1.96737 D5 1.04391 -0.00154 -0.02721 0.00000 -0.02725 1.01666 D6 -2.23857 -0.00134 -0.03458 0.00000 -0.03460 -2.27316 D7 0.71038 -0.00053 0.00802 0.00000 0.00810 0.71848 D8 2.78388 -0.00055 0.00323 0.00000 0.00331 2.78718 D9 -1.43909 -0.00015 0.00827 0.00000 0.00833 -1.43076 D10 -1.41197 -0.00009 0.01541 0.00000 0.01541 -1.39656 D11 0.66153 -0.00010 0.01062 0.00000 0.01062 0.67215 D12 2.72175 0.00030 0.01565 0.00000 0.01564 2.73739 D13 2.85830 -0.00056 0.01320 0.00000 0.01321 2.87151 D14 -1.35139 -0.00057 0.00842 0.00000 0.00842 -1.34297 D15 0.70883 -0.00017 0.01345 0.00000 0.01344 0.72227 D16 2.98737 0.00010 -0.01607 0.00000 -0.01594 2.97143 D17 -0.12408 -0.00018 -0.01677 0.00000 -0.01668 -0.14076 D18 -0.01627 -0.00005 -0.00844 0.00000 -0.00837 -0.02464 D19 -3.12772 -0.00033 -0.00914 0.00000 -0.00911 -3.13683 D20 -2.88777 -0.00065 0.02115 0.00000 0.02099 -2.86678 D21 0.05214 0.00015 0.03247 0.00000 0.03242 0.08456 D22 0.12392 -0.00052 0.01399 0.00000 0.01386 0.13778 D23 3.06384 0.00027 0.02532 0.00000 0.02528 3.08913 D24 -0.05613 0.00028 -0.00177 0.00000 -0.00171 -0.05784 D25 3.13776 -0.00006 0.00118 0.00000 0.00118 3.13895 D26 3.05586 0.00051 -0.00119 0.00000 -0.00110 3.05475 D27 -0.03344 0.00017 0.00176 0.00000 0.00179 -0.03164 D28 0.02486 -0.00018 0.00651 0.00000 0.00643 0.03129 D29 -2.99350 -0.00057 -0.00150 0.00000 -0.00152 -2.99501 D30 3.11610 0.00009 0.00341 0.00000 0.00340 3.11950 D31 0.09774 -0.00029 -0.00459 0.00000 -0.00454 0.09320 D32 0.07794 -0.00013 -0.00067 0.00000 -0.00067 0.07727 D33 -2.97206 -0.00072 -0.00392 0.00000 -0.00410 -2.97615 D34 3.08551 0.00096 0.00989 0.00000 0.00998 3.09549 D35 0.03551 0.00037 0.00663 0.00000 0.00655 0.04206 D36 -2.39543 0.00244 0.06833 0.00000 0.06835 -2.32708 D37 0.87951 0.00165 0.05845 0.00000 0.05842 0.93793 D38 -0.15848 0.00062 -0.00952 0.00000 -0.00941 -0.16789 D39 -3.13142 -0.00013 -0.01919 0.00000 -0.01917 3.13260 D40 2.90513 0.00101 -0.00729 0.00000 -0.00707 2.89806 D41 -0.06781 0.00027 -0.01695 0.00000 -0.01683 -0.08464 D42 2.79968 0.00080 0.04666 0.00000 0.04659 2.84628 D43 -0.25620 0.00022 0.04370 0.00000 0.04347 -0.21273 D44 -0.50813 0.00043 -0.02059 0.00000 -0.02045 -0.52858 D45 1.58011 -0.00021 -0.02373 0.00000 -0.02365 1.55646 D46 -2.63512 -0.00077 -0.02390 0.00000 -0.02388 -2.65900 D47 2.45636 0.00082 -0.01156 0.00000 -0.01140 2.44496 D48 -1.73859 0.00018 -0.01469 0.00000 -0.01460 -1.75319 D49 0.32937 -0.00038 -0.01486 0.00000 -0.01483 0.31453 D50 0.99476 -0.00033 0.00281 0.00000 0.00272 0.99748 D51 -1.16289 -0.00076 -0.00383 0.00000 -0.00387 -1.16676 D52 3.00123 0.00043 0.00846 0.00000 0.00833 3.00956 D53 -1.11997 -0.00040 -0.00018 0.00000 -0.00015 -1.12012 D54 3.00557 -0.00083 -0.00683 0.00000 -0.00674 2.99883 D55 0.88651 0.00036 0.00547 0.00000 0.00545 0.89196 D56 2.91071 0.00024 0.00539 0.00000 0.00548 2.91619 D57 0.75307 -0.00019 -0.00125 0.00000 -0.00111 0.75196 D58 -1.36600 0.00100 0.01104 0.00000 0.01109 -1.35491 D59 -1.79947 0.00031 0.00913 0.00000 0.00917 -1.79030 D60 0.29725 0.00096 0.02178 0.00000 0.02184 0.31908 D61 2.34853 0.00055 0.01944 0.00000 0.01949 2.36802 D62 0.26298 0.00001 0.00458 0.00000 0.00455 0.26753 D63 2.35970 0.00067 0.01724 0.00000 0.01721 2.37691 D64 -1.87220 0.00025 0.01489 0.00000 0.01486 -1.85733 D65 2.55949 0.00036 0.00336 0.00000 0.00331 2.56280 D66 -1.62697 0.00102 0.01601 0.00000 0.01597 -1.61100 D67 0.42431 0.00061 0.01367 0.00000 0.01363 0.43793 D68 1.68421 -0.00059 0.03866 0.00000 0.03862 1.72283 D69 -2.47337 0.00085 0.04409 0.00000 0.04411 -2.42926 D70 -0.47398 0.00162 0.04131 0.00000 0.04141 -0.43258 D71 -0.30999 -0.00095 0.04147 0.00000 0.04136 -0.26863 D72 1.81562 0.00049 0.04690 0.00000 0.04685 1.86247 D73 -2.46818 0.00126 0.04411 0.00000 0.04415 -2.42403 D74 -2.53806 -0.00033 0.04640 0.00000 0.04634 -2.49172 D75 -0.41246 0.00111 0.05183 0.00000 0.05183 -0.36063 D76 1.58693 0.00188 0.04905 0.00000 0.04913 1.63606 D77 -1.17382 0.00092 0.00008 0.00000 0.00006 -1.17376 D78 3.03115 0.00064 0.00127 0.00000 0.00125 3.03240 D79 0.94525 0.00101 0.00019 0.00000 0.00019 0.94543 D80 0.97533 -0.00071 -0.00482 0.00000 -0.00474 0.97058 D81 -1.10289 -0.00099 -0.00363 0.00000 -0.00355 -1.10644 D82 3.09439 -0.00062 -0.00472 0.00000 -0.00461 3.08978 D83 3.07178 -0.00033 -0.00538 0.00000 -0.00544 3.06634 D84 0.99356 -0.00061 -0.00419 0.00000 -0.00424 0.98932 D85 -1.09235 -0.00024 -0.00527 0.00000 -0.00531 -1.09765 D86 -0.56883 0.00050 -0.02230 0.00000 -0.02251 -0.59134 D87 2.57138 0.00016 -0.02084 0.00000 -0.02094 2.55044 D88 -2.65593 0.00043 -0.02396 0.00000 -0.02426 -2.68019 D89 0.48429 0.00009 -0.02249 0.00000 -0.02269 0.46160 D90 1.55372 -0.00011 -0.02900 0.00000 -0.02917 1.52454 D91 -1.58925 -0.00045 -0.02754 0.00000 -0.02760 -1.61686 D92 2.27988 -0.00140 -0.00236 0.00000 -0.00229 2.27760 D93 -1.72928 -0.00051 0.01486 0.00000 0.01493 -1.71435 D94 0.11230 -0.00074 -0.00161 0.00000 -0.00164 0.11067 D95 2.38633 0.00016 0.01561 0.00000 0.01558 2.40190 D96 -1.95636 -0.00051 0.00184 0.00000 0.00186 -1.95450 D97 0.31767 0.00039 0.01906 0.00000 0.01907 0.33674 D98 -1.00327 -0.00055 0.00373 0.00000 0.00374 -0.99953 D99 -3.07408 -0.00024 -0.00084 0.00000 -0.00084 -3.07492 D100 1.17676 -0.00028 -0.00174 0.00000 -0.00174 1.17502 D101 3.00904 -0.00069 -0.01283 0.00000 -0.01282 2.99622 D102 0.93823 -0.00038 -0.01741 0.00000 -0.01740 0.92083 D103 -1.09411 -0.00042 -0.01831 0.00000 -0.01831 -1.11242 D104 2.99323 -0.00001 -0.00532 0.00000 -0.00530 2.98794 D105 -1.17633 -0.00027 -0.00609 0.00000 -0.00606 -1.18239 D106 0.92460 0.00035 -0.00395 0.00000 -0.00392 0.92068 D107 -0.98774 -0.00002 0.00867 0.00000 0.00864 -0.97910 D108 1.12588 -0.00028 0.00790 0.00000 0.00788 1.13376 D109 -3.05637 0.00033 0.01005 0.00000 0.01002 -3.04635 D110 0.78108 0.00051 -0.00609 0.00000 -0.00610 0.77498 D111 -1.32374 0.00069 -0.01381 0.00000 -0.01381 -1.33755 D112 2.92243 0.00005 -0.01290 0.00000 -0.01292 2.90951 D113 2.83057 0.00054 0.00112 0.00000 0.00112 2.83170 D114 0.72576 0.00072 -0.00660 0.00000 -0.00659 0.71917 D115 -1.31126 0.00008 -0.00569 0.00000 -0.00570 -1.31696 D116 -1.41249 0.00002 -0.00490 0.00000 -0.00491 -1.41741 D117 2.76588 0.00021 -0.01263 0.00000 -0.01262 2.75325 D118 0.72886 -0.00043 -0.01172 0.00000 -0.01174 0.71713 D119 -0.09191 -0.00012 0.00502 0.00000 0.00485 -0.08706 D120 3.13148 -0.00002 0.00845 0.00000 0.00850 3.13997 D121 3.05110 0.00023 0.00352 0.00000 0.00324 3.05434 D122 -0.00870 0.00032 0.00695 0.00000 0.00688 -0.00182 D123 0.56520 -0.00102 0.04309 0.00000 0.04328 0.60848 D124 -1.50929 -0.00104 0.04111 0.00000 0.04127 -1.46802 D125 2.74866 0.00200 0.03299 0.00000 0.03314 2.78180 D126 -2.65221 -0.00130 0.03906 0.00000 0.03908 -2.61313 D127 1.55648 -0.00131 0.03708 0.00000 0.03707 1.59355 D128 -0.46875 0.00172 0.02896 0.00000 0.02894 -0.43981 D129 -0.32527 0.00163 -0.06213 0.00000 -0.06226 -0.38753 D130 -2.50752 0.00053 -0.06070 0.00000 -0.06081 -2.56834 D131 1.77053 -0.00088 -0.06165 0.00000 -0.06143 1.70910 D132 1.80224 -0.00082 -0.07608 0.00000 -0.07611 1.72613 D133 -0.38002 -0.00193 -0.07464 0.00000 -0.07466 -0.45468 D134 -2.38515 -0.00334 -0.07559 0.00000 -0.07527 -2.46043 D135 -2.45985 0.00140 -0.07891 0.00000 -0.07899 -2.53883 D136 1.64109 0.00029 -0.07748 0.00000 -0.07754 1.56355 D137 -0.36405 -0.00112 -0.07843 0.00000 -0.07815 -0.44220 D138 3.08304 -0.00667 -0.50905 0.00000 -0.50943 2.57361 D139 -0.97404 -0.00839 -0.51163 0.00000 -0.51131 -1.48535 D140 1.02093 -0.00330 -0.50610 0.00000 -0.50604 0.51489 D141 0.46550 -0.00107 -0.05267 0.00000 -0.05256 0.41294 D142 -1.70267 -0.00075 -0.04854 0.00000 -0.04891 -1.75158 D143 2.55581 -0.00132 -0.05648 0.00000 -0.05647 2.49934 D144 0.05597 -0.00731 -0.01615 0.00000 -0.01616 0.03982 D145 -3.12155 -0.00362 -0.00508 0.00000 -0.00507 -3.12662 D146 -1.01174 -0.00256 0.00596 0.00000 0.00597 -1.00577 D147 1.02431 -0.00113 0.01442 0.00000 0.01442 1.03873 D148 -3.13222 -0.00178 0.00793 0.00000 0.00793 -3.12429 D149 2.09373 0.00099 0.01706 0.00000 0.01706 2.11080 D150 -2.15340 0.00242 0.02552 0.00000 0.02551 -2.12789 D151 -0.02675 0.00177 0.01903 0.00000 0.01902 -0.00772 D152 0.18587 -0.00146 -0.03932 0.00000 -0.03930 0.14657 D153 -3.00815 0.00096 -0.02180 0.00000 -0.02182 -3.02997 D154 -2.82335 -0.00155 -0.10044 0.00000 -0.10045 -2.92380 D155 -0.68142 -0.00216 -0.11077 0.00000 -0.11078 -0.79219 D156 1.36397 -0.00069 -0.10429 0.00000 -0.10429 1.25967 D157 0.26373 0.00111 -0.08215 0.00000 -0.08214 0.18159 D158 2.40567 0.00050 -0.09248 0.00000 -0.09247 2.31320 D159 -1.83214 0.00198 -0.08600 0.00000 -0.08599 -1.91812 Item Value Threshold Converged? Maximum Force 0.008920 0.000450 NO RMS Force 0.001845 0.000300 NO Maximum Displacement 1.425356 0.001800 NO RMS Displacement 0.205950 0.001200 NO Predicted change in Energy=-4.852705D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071011 -0.031756 -0.097174 2 6 0 0.094125 -0.120845 1.413749 3 6 0 1.270646 -0.183961 2.185811 4 6 0 1.212955 -0.060283 3.578256 5 6 0 0.002159 0.197655 4.243556 6 6 0 -1.152545 0.289433 3.473031 7 6 0 -1.097920 0.036695 2.107788 8 6 0 -2.491363 0.196194 1.528527 9 6 0 -2.323968 0.903644 0.166152 10 6 0 -1.365425 0.004368 -0.669070 11 1 0 -1.319850 0.427860 -1.684428 12 7 0 -1.870366 -1.399320 -0.738862 13 6 0 -3.193554 -1.624272 -0.159612 14 6 0 -3.202811 -1.187359 1.308989 15 1 0 -2.695791 -1.950102 1.907206 16 1 0 -4.240053 -1.135600 1.659976 17 1 0 -3.402088 -2.698729 -0.219016 18 1 0 -4.002204 -1.125247 -0.728284 19 6 0 -1.735119 -1.969384 -2.072668 20 1 0 -1.968080 -3.039267 -2.043749 21 1 0 -2.396197 -1.491506 -2.821758 22 1 0 -0.701627 -1.858392 -2.418699 23 6 0 -1.829180 2.316041 0.330823 24 6 0 -2.193430 3.052783 1.383356 25 6 0 -3.192782 2.553934 2.387923 26 6 0 -3.147915 1.015254 2.678713 27 1 0 -4.168700 0.692275 2.895564 28 8 0 -2.394425 0.705815 3.877660 29 1 0 -4.206661 2.755126 2.025145 30 8 0 -3.019489 3.301714 3.600715 31 6 0 -4.108765 3.557290 4.381970 32 8 0 -5.230239 3.164398 4.152714 33 6 0 -3.696161 4.369204 5.584714 34 1 0 -2.925793 3.828190 6.143819 35 1 0 -3.249638 5.314383 5.258545 36 1 0 -4.564971 4.556007 6.214483 37 1 0 -1.849522 4.074750 1.527330 38 1 0 -1.166205 2.722808 -0.430530 39 1 0 -3.287010 0.924931 -0.360741 40 8 0 0.058335 0.481257 5.598257 41 6 0 -0.813640 -0.148631 6.448566 42 8 0 -1.539194 -1.049619 6.115236 43 6 0 -0.674371 0.428548 7.836532 44 1 0 -1.196743 -0.212278 8.546330 45 1 0 0.381347 0.527389 8.107365 46 1 0 -1.105868 1.435365 7.855572 47 1 0 2.114734 -0.110274 4.180377 48 1 0 2.238999 -0.302132 1.705831 49 1 0 0.618894 0.870515 -0.402435 50 1 0 0.588378 -0.881321 -0.560845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513723 0.000000 3 C 2.583469 1.408640 0.000000 4 C 3.848848 2.437322 1.399116 0.000000 5 C 4.347334 2.849160 2.447244 1.405412 0.000000 6 C 3.787693 2.441958 2.784402 2.393526 1.391213 7 C 2.496585 1.388337 2.380101 2.740771 2.407819 8 C 3.043128 2.607381 3.837871 4.241361 3.686331 9 C 2.584615 2.907447 4.264171 5.008136 4.747053 10 C 1.546519 2.546390 3.890333 4.969105 5.103092 11 H 2.159888 3.449507 4.697206 5.860821 6.077969 12 N 2.459866 3.182366 4.460580 5.471508 5.557083 13 C 3.632821 3.942663 5.244482 5.986238 5.737586 14 C 3.745747 3.466730 4.667703 5.091057 4.560897 15 H 3.918262 3.372434 4.350804 4.652109 4.165372 16 H 4.784487 4.458189 5.616932 5.879745 5.142842 17 H 4.380640 4.640573 5.825951 6.532940 6.316051 18 H 4.264400 4.730438 6.097617 6.846775 6.519524 19 C 3.304404 4.349521 5.509719 6.653476 6.899919 20 H 4.122155 4.972340 6.044113 7.113387 7.340961 21 H 3.954914 5.100974 6.342804 7.485623 7.650101 22 H 3.053366 4.282516 5.281580 6.546929 7.007730 23 C 3.050583 3.287894 4.393167 5.044534 4.811533 24 C 4.102931 3.912256 4.808354 5.110012 4.599252 25 C 4.849107 4.348242 5.240144 5.259424 4.382131 26 C 4.377586 3.660830 4.604862 4.580737 3.611118 27 H 5.239833 4.585697 5.555000 5.476734 4.411099 28 O 4.735154 3.598208 4.133618 3.699965 2.477039 29 H 5.528962 5.209776 6.218113 6.301659 5.401497 30 O 5.859829 5.117746 5.705887 5.405285 4.379359 31 C 7.100318 6.324816 6.910726 6.484867 5.310933 32 O 7.508675 6.829613 7.572432 7.227954 6.015631 33 C 8.114425 7.205814 7.546723 6.909823 5.733943 34 H 7.926538 6.862095 7.026612 6.231498 5.036337 35 H 8.263876 7.450162 7.752835 7.185064 6.146975 36 H 9.076172 8.162546 8.529473 7.851385 6.613506 37 H 4.815688 4.625330 5.320307 5.539274 5.083156 38 H 3.038002 3.616097 4.607905 5.429214 5.439537 39 H 3.501574 3.959108 5.337303 6.061025 5.705008 40 O 5.718503 4.227756 3.681983 2.388895 1.385208 41 C 6.606283 5.116072 4.745163 3.514764 2.376448 42 O 6.497911 5.063036 4.907642 3.871612 2.726655 43 C 7.981927 6.491885 6.007404 4.683361 3.663397 44 H 8.737846 7.249029 6.822391 5.523722 4.485451 45 H 8.229423 6.731062 6.030064 4.642172 3.896348 46 H 8.172127 6.734899 6.357376 5.090121 3.975715 47 H 4.741351 3.425961 2.167073 1.085474 2.135834 48 H 2.832684 2.172248 1.087223 2.148775 3.419546 49 H 1.098842 2.134643 2.869794 4.131004 4.734801 50 H 1.097460 2.172931 2.914776 4.265718 4.958842 6 7 8 9 10 6 C 0.000000 7 C 1.389515 0.000000 8 C 2.362673 1.517454 0.000000 9 C 3.561592 2.454535 1.544206 0.000000 10 C 4.157353 2.789900 2.476685 1.557272 0.000000 11 H 5.162029 3.818791 3.427710 2.158534 1.101079 12 N 4.594257 3.280583 2.841189 2.515640 1.493377 13 C 4.585203 3.505937 2.580113 2.693076 2.500814 14 C 3.326798 2.562607 1.571170 2.539830 2.951088 15 H 3.138300 2.557496 2.189012 3.363538 3.496716 16 H 3.853647 3.383461 2.202015 3.171973 3.871365 17 H 5.255547 4.266820 3.501986 3.779919 3.414275 18 H 5.270002 4.222355 3.020272 2.780808 2.869170 19 C 6.016347 4.680447 4.269689 3.689627 2.449991 20 H 6.494629 5.239654 4.848009 4.533967 3.393618 21 H 6.659038 5.321780 4.667159 3.830087 2.816770 22 H 6.287206 4.923157 4.796360 4.116100 2.640398 23 C 3.799796 2.981235 2.523238 1.505588 2.560993 24 C 3.617498 3.289640 2.875751 2.473343 3.767079 25 C 3.235427 3.286855 2.605664 2.900786 4.380037 26 C 2.266994 2.342224 1.557192 2.646565 3.925151 27 H 3.097247 3.237293 2.219987 3.301122 4.586740 28 O 1.370899 2.293708 2.405729 3.717444 4.714193 29 H 4.183735 4.130492 3.120417 3.229299 4.785194 30 O 3.546212 4.072052 3.770561 4.246259 5.642648 31 C 4.499366 5.160590 4.696285 5.291547 6.757380 32 O 5.035373 5.571384 4.816434 5.426795 6.940618 33 C 5.251068 6.132741 5.942912 6.576765 7.974581 34 H 4.774967 5.831475 5.889061 6.681891 7.966920 35 H 5.730269 6.512385 6.378391 6.800291 8.178212 36 H 6.112598 7.022077 6.728001 7.412433 8.850865 37 H 4.312789 4.148220 3.931305 3.483363 4.650434 38 H 4.599923 3.696339 3.460886 2.237366 2.736149 39 H 4.433690 3.416828 2.175648 1.097962 2.152903 40 O 2.453490 3.703773 4.810917 5.946557 6.444680 41 C 3.026642 4.354023 5.209649 6.546533 7.140631 42 O 2.987274 4.175458 4.847327 6.310524 6.867889 43 C 4.391827 5.757730 6.568590 7.860128 8.544165 44 H 5.098238 6.444113 7.147898 8.528969 9.219490 45 H 4.887381 6.198705 7.186324 8.397807 8.963848 46 H 4.530122 5.915519 6.594440 7.803440 8.647812 47 H 3.366782 3.826013 5.323755 6.069935 5.970075 48 H 3.869822 3.378076 4.759842 4.964390 4.327351 49 H 4.300569 3.153398 3.722502 2.997469 2.181474 50 H 4.546827 3.287545 3.874445 3.492332 2.147907 11 12 13 14 15 11 H 0.000000 12 N 2.129730 0.000000 13 C 3.169712 1.461834 0.000000 14 C 3.887804 2.452352 1.532243 0.000000 15 H 4.521919 2.826015 2.150737 1.093942 0.000000 16 H 4.707126 3.382216 2.155194 1.096239 1.763315 17 H 4.032209 2.074819 1.096117 2.158414 2.362228 18 H 3.243667 2.149410 1.107397 2.189376 3.054981 19 C 2.463728 1.456813 2.430210 3.768460 4.094223 20 H 3.545459 2.098024 2.655931 4.024298 4.162438 21 H 2.477097 2.150221 2.782162 4.219740 4.760585 22 H 2.479577 2.097272 3.371644 4.538928 4.764300 23 C 2.808181 3.866501 4.198584 3.888120 4.629899 24 C 4.130940 4.942611 5.025520 4.359265 5.055259 25 C 4.961059 5.210929 4.893602 3.893773 4.556800 26 C 4.766954 4.375170 3.876244 2.594351 3.097252 27 H 5.400203 4.781857 3.956185 2.642572 3.182525 28 O 5.671754 5.100833 4.729426 3.291757 3.320753 29 H 5.245071 5.509757 4.997867 4.130833 4.943258 30 O 6.251443 6.500164 6.199652 5.043549 5.527596 31 C 7.373776 7.470029 6.950695 5.725003 6.200993 32 O 7.540028 7.486240 6.758373 5.579877 6.133828 33 C 8.603574 8.751972 8.316950 7.028557 7.379595 34 H 8.684627 8.707013 8.338722 6.971947 7.168713 35 H 8.706725 9.107420 8.803665 7.607486 8.019411 36 H 9.484999 9.543365 8.983636 7.674998 8.023460 37 H 4.888328 5.924652 6.093525 5.437725 6.095844 38 H 2.619667 4.193191 4.804232 4.739526 5.444330 39 H 2.422591 2.748089 2.558832 2.693855 3.709304 40 O 7.412135 6.885894 6.939819 5.640671 5.207741 41 C 8.169099 7.371568 7.177014 5.762148 5.235622 42 O 7.941399 6.870999 6.514665 5.087888 4.456019 43 C 9.542815 8.849231 8.631262 7.184218 6.700823 44 H 10.251505 9.384968 9.042921 7.573256 7.024610 45 H 9.938973 9.329424 9.260263 7.874292 7.351783 46 H 9.595439 9.082081 8.829665 7.357554 7.026542 47 H 6.817763 6.460772 7.021796 6.138507 5.629691 48 H 4.969119 4.905836 5.894113 5.527604 5.206583 49 H 2.366047 3.385521 4.562640 4.665753 4.927216 50 H 2.572494 2.519016 3.875046 4.238285 4.244919 16 17 18 19 20 16 H 0.000000 17 H 2.583828 0.000000 18 H 2.400097 1.759358 0.000000 19 C 4.571928 2.597452 2.767601 0.000000 20 H 4.743773 2.345633 3.087326 1.095334 0.000000 21 H 4.859260 3.040307 2.663839 1.107487 1.784417 22 H 5.447795 3.582912 3.780055 1.095519 1.771710 23 C 4.415063 5.284343 4.205496 4.914314 5.859795 24 C 4.669876 6.091662 5.018628 6.113617 6.993490 25 C 3.903760 5.867743 4.888996 6.517826 7.240407 26 C 2.618542 4.717532 4.113293 5.786163 6.335045 27 H 2.207464 4.667678 4.057509 6.139225 6.569927 28 O 3.422758 5.421168 5.210802 6.557269 7.019294 29 H 3.907968 5.952153 4.762401 6.724699 7.425774 30 O 4.994597 7.123345 6.269285 7.849927 8.554149 31 C 5.426759 7.797836 6.931970 8.822737 9.454468 32 O 5.067958 7.538596 6.613113 8.793576 9.355389 33 C 6.782497 9.150161 8.374760 10.132072 10.773354 34 H 6.816989 9.127606 8.539379 10.126215 10.729186 35 H 7.452041 9.707569 8.824812 10.444794 11.169125 36 H 7.296814 9.765931 8.988624 10.920882 11.516528 37 H 5.734107 7.165208 6.063151 7.035953 7.960898 38 H 5.357805 5.868303 4.789476 5.003693 6.037134 39 H 3.039305 3.628255 2.202230 3.703528 4.504104 40 O 6.049828 7.478470 7.687259 8.250164 8.654519 41 C 5.970344 7.593400 7.913779 8.762174 9.044773 42 O 5.210698 6.805343 7.273645 8.241731 8.409024 43 C 7.301404 9.061577 9.319058 10.250245 10.550800 44 H 7.585258 9.374289 9.732554 10.776846 10.988021 45 H 8.105041 9.697982 10.000771 10.693287 11.012990 46 H 7.403944 9.357475 9.414249 10.514667 10.897812 47 H 6.912817 7.515989 7.908354 7.574842 7.999257 48 H 6.532602 6.424218 6.749448 5.731526 6.265043 49 H 5.646893 5.379725 5.044184 4.049207 4.967166 50 H 5.320757 4.398141 4.600107 2.977941 3.659401 21 22 23 24 25 21 H 0.000000 22 H 1.780065 0.000000 23 C 4.975710 5.124171 0.000000 24 C 6.194729 6.387546 1.335400 0.000000 25 C 6.643862 6.984131 2.479448 1.502235 0.000000 26 C 6.091314 6.342379 2.990601 2.596251 1.566559 27 H 6.371690 6.838705 3.832475 3.429353 2.162380 28 O 7.050562 7.006058 3.936036 3.430774 2.504443 29 H 6.693589 7.301887 2.952276 2.133915 1.095462 30 O 8.038134 8.260297 3.616709 2.379290 1.435294 31 C 8.961971 9.337414 4.811341 3.593706 2.412877 32 O 8.851695 9.429752 5.185920 4.111449 2.763763 33 C 10.329889 10.573779 5.941757 4.652158 3.710535 34 H 10.438448 10.516693 6.105741 4.878485 3.975144 35 H 10.599047 10.811158 5.940556 4.609501 3.982937 36 H 11.087364 11.428113 6.864361 5.587815 4.531419 37 H 7.084958 7.217408 2.127229 1.087850 2.204053 38 H 4.999130 5.015580 1.088419 2.110511 3.475516 39 H 3.562207 4.320449 2.130426 2.960667 3.196511 40 O 8.989615 8.385886 5.888549 5.426655 5.017170 41 C 9.499827 9.031290 6.673283 6.148920 5.427061 42 O 8.988859 8.612995 6.698597 6.296699 5.441765 43 C 10.965876 10.507169 7.825081 7.130051 6.367653 44 H 11.502545 11.098950 8.618987 7.934873 7.040034 45 H 11.455846 10.847248 8.280116 7.630163 7.042251 46 H 11.146161 10.796892 7.610560 6.759321 5.958322 47 H 8.443115 7.384823 6.021672 6.032291 6.203275 48 H 6.587770 5.299148 5.029469 5.568291 6.174674 49 H 4.530236 3.640883 2.936031 3.982526 5.014865 50 H 3.793645 2.463819 4.106432 5.195724 5.898591 26 27 28 29 30 26 C 0.000000 27 H 1.092401 0.000000 28 O 1.449474 2.027990 0.000000 29 H 2.138982 2.239291 3.303889 0.000000 30 O 2.468700 2.937191 2.684417 2.047084 0.000000 31 C 3.207221 3.228205 3.365145 2.491521 1.364625 32 O 3.335802 2.969627 3.763260 2.396199 2.282756 33 C 4.471510 4.579807 4.246054 3.941623 2.352376 34 H 4.468658 4.682941 3.894490 4.444723 2.598718 35 H 5.014818 5.271835 4.886424 4.233269 2.617672 36 H 5.200639 5.108882 4.999599 4.574069 3.285353 37 H 3.517389 4.323400 4.143753 2.746877 2.503065 38 H 4.063288 4.919446 4.912971 3.908421 4.474453 39 H 3.043975 3.381572 4.336907 3.144491 4.627504 40 O 4.369088 5.021643 3.004482 6.010640 4.627975 41 C 4.584241 4.958566 3.136641 6.285781 4.988076 42 O 4.319882 4.507193 2.969801 6.190340 5.239102 43 C 5.750283 6.057479 4.325290 7.187646 5.629992 44 H 6.304193 6.448403 4.906508 7.771161 6.334797 45 H 6.493379 6.920476 5.062327 7.937633 6.290665 46 H 5.580889 5.876632 4.244574 6.734283 5.024840 47 H 5.587244 6.463464 4.592402 7.267432 6.191762 48 H 5.630351 6.592641 5.215498 7.141100 6.650563 49 H 4.868601 5.816324 5.237025 5.721091 5.930748 50 H 5.296378 6.087098 5.578211 6.550075 6.916145 31 32 33 34 35 31 C 0.000000 32 O 1.210217 0.000000 33 C 1.508655 2.419830 0.000000 34 H 2.139374 3.116984 1.094880 0.000000 35 H 2.143329 3.125393 1.095050 1.759931 0.000000 36 H 2.136273 2.574888 1.089190 1.794886 1.794172 37 H 3.677080 4.376143 4.467566 4.746695 4.173605 38 H 5.702209 6.141458 6.730116 6.894932 6.589577 39 H 5.486156 5.400244 6.883231 7.132229 7.130573 40 O 5.320343 6.103921 5.404864 4.517146 5.866617 41 C 5.372385 5.979419 5.428259 4.513221 6.098750 42 O 5.552523 5.935760 5.856415 5.071143 6.645304 43 C 5.789481 6.466168 5.452583 4.414945 6.095031 44 H 6.327038 6.853824 6.000686 5.008698 6.750400 45 H 6.574190 7.354113 6.144052 5.068330 6.649447 46 H 5.058248 5.806130 4.524801 3.459456 5.136836 47 H 7.226591 8.041945 7.470234 6.691301 7.704923 48 H 7.896263 8.590319 8.490774 7.964319 8.619290 49 H 7.242931 7.760389 8.167404 8.010374 8.170691 50 H 8.136083 8.511274 9.148398 8.915234 9.326436 36 37 38 39 40 36 H 0.000000 37 H 5.438260 0.000000 38 H 7.685599 2.475457 0.000000 39 H 7.619151 3.943672 2.781196 0.000000 40 O 6.193406 5.755480 6.547543 6.848199 0.000000 41 C 6.021702 6.567233 7.462669 7.323712 1.371176 42 O 6.370888 6.885081 7.564218 6.992281 2.272212 43 C 5.899468 7.381178 8.593593 8.617863 2.355740 44 H 6.286415 8.250521 9.444559 9.219457 3.278315 45 H 6.654234 7.801115 8.950443 9.237083 2.530235 46 H 4.939329 6.896812 8.385741 8.516204 2.713146 47 H 8.398227 6.345739 6.328616 7.132478 2.566919 48 H 9.498603 5.992074 5.030876 6.026041 4.529898 49 H 9.178176 4.481539 2.572617 3.906506 6.039375 50 H 10.100822 5.904783 4.010647 4.280329 6.330253 41 42 43 44 45 41 C 0.000000 42 O 1.203876 0.000000 43 C 1.509630 2.428118 0.000000 44 H 2.133409 2.593960 1.089654 0.000000 45 H 2.153279 3.184966 1.094377 1.797266 0.000000 46 H 2.138716 3.064586 1.095551 1.788892 1.760576 47 H 3.704258 4.239958 4.630001 5.480678 4.339641 48 H 5.642313 5.854600 6.826941 7.655379 6.717039 49 H 7.072978 7.129116 8.351554 9.195074 8.520027 50 H 7.185703 7.008919 8.592219 9.304564 8.784372 46 47 48 49 50 46 H 0.000000 47 H 5.125265 0.000000 48 H 7.212930 2.485082 0.000000 49 H 8.455090 4.919517 2.905963 0.000000 50 H 8.892333 5.040184 2.863184 1.759247 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.949343 -0.963601 1.376404 2 6 0 1.589072 -1.505866 0.993039 3 6 0 0.994635 -2.640631 1.578890 4 6 0 -0.342457 -2.957072 1.315118 5 6 0 -1.151367 -2.126265 0.521011 6 6 0 -0.567329 -0.990312 -0.030338 7 6 0 0.792752 -0.759058 0.135349 8 6 0 1.155481 0.532294 -0.574232 9 6 0 2.162232 1.267939 0.336730 10 6 0 3.348028 0.281257 0.549906 11 1 0 4.130829 0.823636 1.102555 12 7 0 3.897682 -0.188368 -0.756811 13 6 0 3.340115 0.455636 -1.944808 14 6 0 1.819224 0.271823 -1.974295 15 1 0 1.593444 -0.749844 -2.293558 16 1 0 1.391891 0.948299 -2.723632 17 1 0 3.780747 -0.031388 -2.822376 18 1 0 3.613065 1.526124 -2.021514 19 6 0 5.354141 -0.219624 -0.764280 20 1 0 5.709508 -0.713619 -1.675016 21 1 0 5.813569 0.786861 -0.714872 22 1 0 5.715609 -0.795375 0.094796 23 6 0 1.520862 1.720698 1.621428 24 6 0 0.243245 2.108094 1.651666 25 6 0 -0.578372 2.216522 0.398710 26 6 0 -0.266778 1.152145 -0.707689 27 1 0 -0.428475 1.629264 -1.676994 28 8 0 -1.197356 0.041262 -0.677086 29 1 0 -0.400563 3.189896 -0.071357 30 8 0 -1.964735 2.169843 0.767340 31 6 0 -2.870046 2.874700 0.028564 32 8 0 -2.601643 3.521329 -0.958582 33 6 0 -4.251834 2.696366 0.607266 34 1 0 -4.503306 1.631015 0.630751 35 1 0 -4.268683 3.051453 1.643009 36 1 0 -4.973656 3.246068 0.004658 37 1 0 -0.244897 2.438216 2.566080 38 1 0 2.125182 1.724733 2.526655 39 1 0 2.563137 2.145467 -0.187425 40 8 0 -2.504328 -2.415923 0.454717 41 6 0 -3.124083 -2.432182 -0.768297 42 8 0 -2.537198 -2.351772 -1.816352 43 6 0 -4.611063 -2.613069 -0.580809 44 1 0 -5.068709 -2.846431 -1.541770 45 1 0 -4.812994 -3.404696 0.147347 46 1 0 -5.040752 -1.689439 -0.177688 47 1 0 -0.807037 -3.831060 1.760727 48 1 0 1.560431 -3.267427 2.263765 49 1 0 2.937446 -0.714978 2.446684 50 1 0 3.737713 -1.714895 1.240578 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2745572 0.1683747 0.1279954 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2672.2809936515 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 3.18D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 -0.007999 -0.003679 0.011874 Ang= -1.69 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999801 -0.007555 0.001690 -0.018364 Ang= -2.28 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1244.93349008 A.U. after 14 cycles NFock= 14 Conv=0.43D-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 -0.000822643 -0.001760273 -0.000908569 2 6 0.000973370 0.000080449 0.003765950 3 6 -0.002011297 0.000065634 0.002631938 4 6 -0.003959673 -0.000176343 -0.001404035 5 6 0.004431466 -0.002007305 -0.006425606 6 6 0.000157042 0.000273660 -0.000090333 7 6 0.000273709 0.001600949 -0.000665018 8 6 0.000290517 -0.001744107 0.000909537 9 6 0.000910182 -0.003829093 -0.001870570 10 6 -0.001860636 -0.004534898 0.000036589 11 1 -0.000391707 0.000292760 -0.000649280 12 7 -0.001283566 0.002860470 -0.001870967 13 6 0.004207646 0.001219726 -0.000765794 14 6 0.000814739 0.001740452 0.000487344 15 1 -0.000082489 0.000610592 0.001130938 16 1 -0.000307667 0.000166046 -0.000173157 17 1 -0.000303386 -0.000054272 0.000103312 18 1 -0.000588495 0.000793406 -0.000249971 19 6 0.000524521 0.001739307 0.002810321 20 1 0.000078806 -0.000138651 -0.000083601 21 1 -0.000274228 -0.000137881 -0.000524731 22 1 0.000061420 -0.000491070 -0.000327629 23 6 -0.000751854 0.001200272 0.001268682 24 6 0.000584412 0.000316751 -0.000456316 25 6 -0.002589769 -0.004994043 0.004342692 26 6 -0.005704404 -0.000287058 -0.003917589 27 1 0.001022026 -0.000025277 0.000164040 28 8 0.004554870 0.000838141 0.001194128 29 1 -0.001625514 0.000739934 -0.001256243 30 8 -0.001167036 0.006116482 0.004350534 31 6 0.004276678 -0.005256164 -0.000347137 32 8 0.001452586 -0.000326178 -0.004309762 33 6 0.001967648 0.000692967 -0.001752488 34 1 -0.000667168 -0.000170626 0.000523233 35 1 -0.000546209 0.000568662 0.000716038 36 1 -0.000208965 0.000324161 0.000568615 37 1 0.000048896 -0.000374704 -0.001235832 38 1 0.000162539 0.000694160 0.000509137 39 1 -0.001150755 0.000893303 -0.000503871 40 8 -0.001602459 0.005256757 0.002683990 41 6 0.003508398 -0.004792977 0.001232240 42 8 -0.002218191 0.000684406 0.000528940 43 6 0.000021661 0.000954652 -0.001720517 44 1 -0.000360961 0.000386639 0.000674315 45 1 -0.000331466 -0.000825418 0.000093515 46 1 -0.000844469 -0.000043317 0.000723347 47 1 0.000510604 -0.000012011 -0.000340703 48 1 -0.000393365 -0.000461769 -0.000457322 49 1 0.000296212 0.000650409 -0.000021331 50 1 0.000918426 0.000682286 0.000878997 ------------------------------------------------------------------- Cartesian Forces: Max 0.006425606 RMS 0.001960884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012923435 RMS 0.001291778 Search for a local minimum. Step number 13 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 ITU= 0 -1 1 1 1 0 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00074 0.00400 0.00551 0.00570 0.00610 Eigenvalues --- 0.00752 0.00953 0.01060 0.01117 0.01285 Eigenvalues --- 0.01314 0.01561 0.01794 0.01897 0.02005 Eigenvalues --- 0.02192 0.02294 0.02362 0.02595 0.02660 Eigenvalues --- 0.02792 0.02816 0.02848 0.02898 0.03070 Eigenvalues --- 0.03537 0.03758 0.03921 0.04097 0.04299 Eigenvalues --- 0.04494 0.04650 0.04751 0.04803 0.04988 Eigenvalues --- 0.05215 0.05506 0.05550 0.05758 0.05781 Eigenvalues --- 0.06210 0.06577 0.07126 0.07134 0.07237 Eigenvalues --- 0.07340 0.07379 0.07489 0.07550 0.07597 Eigenvalues --- 0.08089 0.08346 0.08624 0.09092 0.09282 Eigenvalues --- 0.09379 0.09465 0.10201 0.11128 0.12811 Eigenvalues --- 0.14858 0.15438 0.15861 0.15982 0.15991 Eigenvalues --- 0.15994 0.16000 0.16001 0.16003 0.16012 Eigenvalues --- 0.16046 0.16047 0.16277 0.16528 0.16654 Eigenvalues --- 0.16898 0.17026 0.18848 0.19668 0.20953 Eigenvalues --- 0.21719 0.22533 0.23902 0.24182 0.24561 Eigenvalues --- 0.24682 0.24942 0.25002 0.25054 0.25196 Eigenvalues --- 0.25739 0.26021 0.26833 0.26885 0.27656 Eigenvalues --- 0.28107 0.28941 0.29884 0.30440 0.30623 Eigenvalues --- 0.30853 0.31040 0.31426 0.31736 0.31823 Eigenvalues --- 0.31912 0.31974 0.31987 0.32040 0.32051 Eigenvalues --- 0.32066 0.32074 0.32098 0.32128 0.32141 Eigenvalues --- 0.32163 0.32187 0.32194 0.32205 0.32239 Eigenvalues --- 0.32662 0.33200 0.33265 0.33305 0.33388 Eigenvalues --- 0.33740 0.36102 0.36930 0.37809 0.41431 Eigenvalues --- 0.43768 0.45793 0.47566 0.50408 0.51952 Eigenvalues --- 0.52132 0.53906 0.54188 0.55142 0.56158 Eigenvalues --- 0.58563 0.96670 0.99837 1.03439 RFO step: Lambda=-7.60909365D-04 EMin= 7.40074915D-04 Quartic linear search produced a step of -0.14085. Iteration 1 RMS(Cart)= 0.03759942 RMS(Int)= 0.00077813 Iteration 2 RMS(Cart)= 0.00165339 RMS(Int)= 0.00000939 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000935 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86052 0.00103 0.00029 -0.00106 -0.00078 2.85974 R2 2.92250 0.00105 0.00010 0.00091 0.00100 2.92350 R3 2.07651 0.00069 0.00022 -0.00024 -0.00003 2.07648 R4 2.07390 -0.00047 -0.00015 0.00046 0.00030 2.07420 R5 2.66194 -0.00233 -0.00055 0.00191 0.00135 2.66330 R6 2.62358 -0.00220 -0.00017 -0.00030 -0.00045 2.62313 R7 2.64395 -0.00306 -0.00024 -0.00011 -0.00036 2.64359 R8 2.05455 -0.00010 -0.00003 0.00010 0.00007 2.05463 R9 2.65584 -0.00372 -0.00102 0.00217 0.00114 2.65699 R10 2.05125 0.00024 0.00005 0.00004 0.00008 2.05133 R11 2.62901 -0.00130 -0.00001 -0.00193 -0.00194 2.62707 R12 2.61766 0.00438 0.00114 -0.00045 0.00069 2.61836 R13 2.62580 -0.00128 -0.00051 0.00168 0.00117 2.62697 R14 2.59062 -0.00187 -0.00102 0.00201 0.00097 2.59159 R15 2.86757 -0.00029 -0.00016 -0.00137 -0.00150 2.86607 R16 2.91813 0.00016 0.00052 -0.00158 -0.00105 2.91708 R17 2.96908 -0.00375 -0.00106 0.00272 0.00165 2.97073 R18 2.94267 -0.00052 0.00070 -0.00196 -0.00124 2.94143 R19 2.94282 -0.00053 0.00026 -0.00083 -0.00057 2.94225 R20 2.84515 0.00137 0.00060 -0.00252 -0.00191 2.84324 R21 2.07485 0.00127 0.00023 -0.00002 0.00021 2.07506 R22 2.08074 0.00070 0.00025 -0.00039 -0.00014 2.08060 R23 2.82207 -0.00501 -0.00173 0.00326 0.00153 2.82361 R24 2.76247 -0.00231 -0.00103 0.00187 0.00084 2.76330 R25 2.75298 -0.00206 -0.00074 0.00085 0.00011 2.75309 R26 2.89552 0.00076 0.00031 -0.00073 -0.00042 2.89510 R27 2.07136 0.00010 0.00001 0.00022 0.00023 2.07159 R28 2.09268 0.00092 0.00030 -0.00038 -0.00008 2.09260 R29 2.06725 0.00015 0.00007 -0.00004 0.00003 2.06728 R30 2.07159 0.00024 0.00013 -0.00056 -0.00043 2.07116 R31 2.06988 0.00012 0.00005 -0.00006 0.00000 2.06988 R32 2.09285 0.00046 0.00016 -0.00014 0.00002 2.09287 R33 2.07023 0.00011 0.00003 0.00000 0.00003 2.07026 R34 2.52354 -0.00097 0.00000 -0.00020 -0.00021 2.52334 R35 2.05681 0.00000 -0.00002 0.00019 0.00018 2.05699 R36 2.83881 0.00093 0.00098 -0.00280 -0.00182 2.83699 R37 2.05574 -0.00050 -0.00013 -0.00018 -0.00031 2.05543 R38 2.96037 -0.00224 -0.00259 0.00589 0.00330 2.96367 R39 2.07012 0.00206 0.00021 0.00154 0.00175 2.07187 R40 2.71231 0.00143 0.00083 -0.00090 -0.00007 2.71225 R41 2.06434 -0.00092 -0.00007 -0.00121 -0.00128 2.06306 R42 2.73911 0.00226 0.00124 -0.00114 0.00009 2.73920 R43 2.57877 -0.00843 -0.00078 -0.00392 -0.00471 2.57406 R44 2.28698 -0.00043 0.00011 0.00004 0.00015 2.28713 R45 2.85094 0.00096 0.00018 0.00067 0.00086 2.85180 R46 2.06902 -0.00012 -0.00005 0.00033 0.00029 2.06931 R47 2.06934 0.00006 -0.00002 0.00015 0.00013 2.06948 R48 2.05827 0.00055 0.00017 -0.00032 -0.00014 2.05813 R49 2.59115 0.00276 0.00032 0.00054 0.00086 2.59200 R50 2.27500 0.00068 0.00008 -0.00025 -0.00018 2.27482 R51 2.85279 -0.00017 -0.00011 0.00057 0.00046 2.85325 R52 2.05915 0.00038 0.00010 -0.00013 -0.00003 2.05911 R53 2.06807 -0.00037 0.00006 -0.00013 -0.00007 2.06800 R54 2.07029 0.00030 -0.00010 0.00038 0.00028 2.07057 A1 1.96565 0.00010 -0.00010 0.00140 0.00130 1.96695 A2 1.89442 -0.00032 -0.00062 0.00042 -0.00021 1.89421 A3 1.94868 -0.00051 -0.00014 0.00135 0.00121 1.94989 A4 1.91899 0.00009 -0.00019 -0.00051 -0.00070 1.91829 A5 1.87519 0.00083 0.00134 -0.00303 -0.00170 1.87349 A6 1.85794 -0.00019 -0.00029 0.00029 0.00000 1.85794 A7 2.16816 -0.00014 -0.00018 0.00120 0.00100 2.16916 A8 2.07053 -0.00008 -0.00032 -0.00028 -0.00059 2.06994 A9 2.03557 0.00023 0.00037 -0.00063 -0.00025 2.03532 A10 2.10259 0.00072 0.00014 -0.00002 0.00012 2.10271 A11 2.10227 -0.00097 -0.00054 0.00077 0.00023 2.10250 A12 2.07796 0.00026 0.00040 -0.00074 -0.00034 2.07763 A13 2.12102 -0.00009 -0.00042 0.00017 -0.00025 2.12076 A14 2.11033 -0.00053 -0.00036 0.00085 0.00050 2.11083 A15 2.05058 0.00063 0.00076 -0.00099 -0.00023 2.05035 A16 2.05442 -0.00010 0.00028 -0.00017 0.00012 2.05453 A17 2.05511 0.00246 0.00168 0.00317 0.00485 2.05995 A18 2.16736 -0.00232 -0.00184 -0.00327 -0.00510 2.16226 A19 2.09387 0.00056 0.00024 0.00042 0.00067 2.09455 A20 2.22490 -0.00066 -0.00087 0.00126 0.00036 2.22526 A21 1.96152 0.00012 0.00065 -0.00145 -0.00078 1.96074 A22 2.14786 -0.00129 -0.00083 0.00062 -0.00022 2.14764 A23 2.22628 0.00047 0.00049 -0.00022 0.00028 2.22656 A24 1.89636 0.00087 0.00052 -0.00078 -0.00025 1.89612 A25 1.86021 0.00012 -0.00072 0.00309 0.00237 1.86259 A26 1.95691 0.00037 0.00087 -0.00222 -0.00135 1.95555 A27 1.73199 -0.00027 0.00046 0.00016 0.00063 1.73263 A28 1.90629 -0.00045 -0.00037 -0.00064 -0.00100 1.90529 A29 2.04473 0.00053 0.00044 -0.00081 -0.00039 2.04434 A30 1.95570 -0.00021 -0.00054 0.00048 -0.00006 1.95564 A31 1.84975 0.00030 0.00020 0.00005 0.00024 1.84999 A32 1.94863 -0.00120 -0.00126 0.00279 0.00153 1.95016 A33 1.91471 0.00035 0.00038 -0.00146 -0.00108 1.91363 A34 1.98024 0.00071 0.00124 -0.00107 0.00018 1.98042 A35 1.86890 0.00013 0.00041 -0.00245 -0.00205 1.86685 A36 1.89922 -0.00022 -0.00087 0.00182 0.00095 1.90017 A37 1.96803 -0.00054 -0.00013 0.00261 0.00248 1.97051 A38 1.88762 0.00044 0.00024 -0.00106 -0.00083 1.88679 A39 1.88534 0.00034 0.00009 -0.00013 -0.00005 1.88529 A40 1.87335 0.00005 -0.00058 0.00272 0.00214 1.87549 A41 1.93878 -0.00007 -0.00001 -0.00241 -0.00242 1.93635 A42 1.90966 -0.00021 0.00042 -0.00183 -0.00140 1.90826 A43 2.01770 -0.00035 0.00020 0.00058 0.00078 2.01848 A44 1.95973 -0.00027 0.00072 -0.00085 -0.00011 1.95962 A45 1.96775 0.00078 0.00093 -0.00119 -0.00025 1.96750 A46 1.91918 0.00117 0.00070 -0.00045 0.00025 1.91943 A47 1.87714 -0.00026 0.00048 -0.00150 -0.00102 1.87612 A48 1.96941 -0.00024 0.00003 -0.00057 -0.00054 1.96887 A49 1.90742 -0.00063 -0.00006 -0.00029 -0.00034 1.90709 A50 1.93830 -0.00036 -0.00098 0.00242 0.00144 1.93974 A51 1.84935 0.00025 -0.00017 0.00027 0.00011 1.84946 A52 1.96307 -0.00103 -0.00002 -0.00040 -0.00043 1.96264 A53 1.90467 -0.00013 0.00013 -0.00122 -0.00109 1.90358 A54 1.91998 0.00014 -0.00017 -0.00087 -0.00103 1.91895 A55 1.89918 0.00094 0.00128 -0.00195 -0.00067 1.89852 A56 1.90292 0.00035 -0.00097 0.00306 0.00208 1.90501 A57 1.87169 -0.00022 -0.00024 0.00146 0.00121 1.87290 A58 1.91590 -0.00016 0.00009 -0.00053 -0.00044 1.91546 A59 1.97688 0.00045 0.00025 0.00030 0.00055 1.97743 A60 1.91466 0.00064 0.00036 -0.00051 -0.00015 1.91451 A61 1.88849 -0.00028 -0.00026 0.00015 -0.00012 1.88837 A62 1.88383 -0.00044 -0.00038 0.00057 0.00019 1.88402 A63 1.88153 -0.00028 -0.00011 0.00007 -0.00004 1.88149 A64 2.11078 0.00046 -0.00062 0.00423 0.00360 2.11438 A65 2.06492 0.00066 0.00099 -0.00387 -0.00287 2.06205 A66 2.10749 -0.00112 -0.00038 -0.00036 -0.00073 2.10676 A67 2.12388 0.00026 -0.00075 0.00327 0.00250 2.12638 A68 2.13693 -0.00122 -0.00092 0.00109 0.00018 2.13711 A69 2.01946 0.00097 0.00164 -0.00437 -0.00272 2.01675 A70 2.01666 -0.00030 -0.00099 0.00361 0.00260 2.01926 A71 1.91055 -0.00014 -0.00208 0.00271 0.00063 1.91118 A72 1.88780 -0.00009 0.00399 -0.01086 -0.00685 1.88095 A73 1.84250 -0.00005 0.00189 -0.00481 -0.00291 1.83959 A74 1.92988 0.00043 -0.00288 0.00586 0.00297 1.93285 A75 1.87118 0.00019 0.00001 0.00399 0.00399 1.87516 A76 1.97316 0.00068 -0.00067 0.00379 0.00309 1.97625 A77 1.96611 0.00021 -0.00048 0.00462 0.00412 1.97023 A78 1.85407 -0.00044 0.00050 -0.00145 -0.00090 1.85316 A79 1.87600 0.00004 0.00120 -0.00123 -0.00004 1.87596 A80 1.95855 -0.00113 -0.00021 -0.00754 -0.00778 1.95078 A81 1.83220 0.00061 -0.00036 0.00154 0.00117 1.83337 A82 1.86671 0.00008 0.00081 -0.00212 -0.00125 1.86546 A83 2.07711 -0.01292 -0.00189 -0.01816 -0.02005 2.05706 A84 2.17783 -0.00631 -0.00041 -0.00987 -0.01029 2.16754 A85 1.91655 0.00299 0.00041 0.00446 0.00487 1.92142 A86 2.18851 0.00335 0.00003 0.00553 0.00555 2.19407 A87 1.91093 0.00013 0.00075 -0.00107 -0.00032 1.91061 A88 1.91620 0.00116 0.00022 0.00041 0.00063 1.91683 A89 1.91251 0.00009 -0.00011 -0.00030 -0.00041 1.91210 A90 1.86680 0.00009 0.00046 -0.00154 -0.00107 1.86572 A91 1.92915 -0.00061 -0.00055 0.00080 0.00025 1.92940 A92 1.92778 -0.00086 -0.00076 0.00167 0.00091 1.92869 A93 2.07903 -0.00137 -0.00130 -0.00226 -0.00356 2.07547 A94 2.15960 0.00123 0.00035 -0.00144 -0.00108 2.15852 A95 1.91331 0.00034 0.00004 0.00070 0.00074 1.91405 A96 2.20969 -0.00151 -0.00033 0.00062 0.00029 2.20998 A97 1.90692 0.00059 0.00011 0.00045 0.00056 1.90748 A98 1.92950 -0.00030 -0.00035 0.00083 0.00048 1.92998 A99 1.90817 0.00072 0.00073 -0.00208 -0.00135 1.90682 A100 1.93303 -0.00040 -0.00098 0.00228 0.00130 1.93434 A101 1.91807 -0.00104 0.00000 -0.00084 -0.00084 1.91723 A102 1.86779 0.00042 0.00051 -0.00075 -0.00023 1.86756 D1 3.12819 -0.00020 -0.00207 0.00563 0.00355 3.13175 D2 -0.16163 -0.00008 -0.00306 0.00791 0.00484 -0.15679 D3 -1.02600 -0.00024 -0.00281 0.00619 0.00338 -1.02262 D4 1.96737 -0.00012 -0.00380 0.00847 0.00466 1.97203 D5 1.01666 -0.00097 -0.00363 0.00759 0.00395 1.02061 D6 -2.27316 -0.00085 -0.00462 0.00987 0.00524 -2.26793 D7 0.71848 -0.00032 0.00106 -0.00711 -0.00605 0.71243 D8 2.78718 -0.00030 0.00042 -0.00287 -0.00244 2.78474 D9 -1.43076 -0.00011 0.00110 -0.00569 -0.00459 -1.43535 D10 -1.39656 -0.00005 0.00206 -0.00823 -0.00618 -1.40273 D11 0.67215 -0.00002 0.00142 -0.00398 -0.00257 0.66958 D12 2.73739 0.00016 0.00210 -0.00680 -0.00471 2.73268 D13 2.87151 -0.00032 0.00176 -0.00664 -0.00488 2.86663 D14 -1.34297 -0.00029 0.00112 -0.00239 -0.00127 -1.34424 D15 0.72227 -0.00011 0.00180 -0.00521 -0.00341 0.71886 D16 2.97143 -0.00003 -0.00217 0.00131 -0.00085 2.97058 D17 -0.14076 -0.00019 -0.00225 0.00079 -0.00145 -0.14221 D18 -0.02464 -0.00013 -0.00114 -0.00095 -0.00208 -0.02673 D19 -3.13683 -0.00028 -0.00123 -0.00147 -0.00269 -3.13952 D20 -2.86678 -0.00024 0.00285 -0.00364 -0.00079 -2.86758 D21 0.08456 0.00017 0.00435 -0.00658 -0.00223 0.08233 D22 0.13778 -0.00016 0.00189 -0.00138 0.00050 0.13829 D23 3.08913 0.00025 0.00339 -0.00432 -0.00093 3.08819 D24 -0.05784 0.00011 -0.00024 0.00101 0.00077 -0.05707 D25 3.13895 -0.00002 0.00016 0.00037 0.00053 3.13947 D26 3.05475 0.00024 -0.00017 0.00154 0.00138 3.05613 D27 -0.03164 0.00012 0.00023 0.00090 0.00113 -0.03051 D28 0.03129 -0.00001 0.00088 0.00122 0.00210 0.03339 D29 -2.99501 -0.00023 -0.00020 0.00391 0.00372 -2.99129 D30 3.11950 0.00008 0.00046 0.00190 0.00236 3.12186 D31 0.09320 -0.00014 -0.00062 0.00459 0.00398 0.09718 D32 0.07727 -0.00010 -0.00009 -0.00348 -0.00358 0.07370 D33 -2.97615 -0.00040 -0.00050 -0.00689 -0.00740 -2.98355 D34 3.09549 0.00050 0.00131 -0.00588 -0.00456 3.09093 D35 0.04206 0.00020 0.00090 -0.00929 -0.00839 0.03368 D36 -2.32708 0.00134 0.00913 0.03920 0.04833 -2.27875 D37 0.93793 0.00091 0.00782 0.04181 0.04963 0.98756 D38 -0.16789 0.00026 -0.00129 0.00361 0.00233 -0.16556 D39 3.13260 -0.00010 -0.00257 0.00604 0.00347 3.13607 D40 2.89806 0.00047 -0.00100 0.00664 0.00565 2.90371 D41 -0.08464 0.00012 -0.00228 0.00908 0.00680 -0.07784 D42 2.84628 0.00064 0.00625 -0.01167 -0.00542 2.84086 D43 -0.21273 0.00034 0.00587 -0.01492 -0.00906 -0.22178 D44 -0.52858 0.00006 -0.00277 0.00333 0.00056 -0.52802 D45 1.55646 -0.00020 -0.00318 0.00324 0.00007 1.55652 D46 -2.65900 -0.00045 -0.00320 0.00299 -0.00020 -2.65920 D47 2.44496 0.00023 -0.00157 0.00085 -0.00071 2.44424 D48 -1.75319 -0.00004 -0.00198 0.00076 -0.00121 -1.75440 D49 0.31453 -0.00028 -0.00199 0.00051 -0.00147 0.31306 D50 0.99748 0.00000 0.00039 -0.00303 -0.00265 0.99483 D51 -1.16676 -0.00034 -0.00051 -0.00345 -0.00397 -1.17073 D52 3.00956 0.00048 0.00115 -0.00657 -0.00543 3.00413 D53 -1.12012 -0.00026 -0.00003 -0.00184 -0.00186 -1.12198 D54 2.99883 -0.00060 -0.00092 -0.00225 -0.00318 2.99565 D55 0.89196 0.00022 0.00073 -0.00538 -0.00465 0.88731 D56 2.91619 0.00000 0.00071 -0.00122 -0.00051 2.91569 D57 0.75196 -0.00034 -0.00019 -0.00164 -0.00183 0.75013 D58 -1.35491 0.00049 0.00147 -0.00477 -0.00330 -1.35820 D59 -1.79030 0.00004 0.00121 -0.00551 -0.00430 -1.79460 D60 0.31908 0.00046 0.00290 -0.00908 -0.00617 0.31292 D61 2.36802 0.00020 0.00259 -0.00853 -0.00594 2.36209 D62 0.26753 0.00012 0.00062 -0.00344 -0.00283 0.26470 D63 2.37691 0.00055 0.00231 -0.00701 -0.00470 2.37222 D64 -1.85733 0.00028 0.00200 -0.00646 -0.00447 -1.86180 D65 2.56280 0.00028 0.00046 -0.00469 -0.00425 2.55855 D66 -1.61100 0.00071 0.00215 -0.00825 -0.00612 -1.61712 D67 0.43793 0.00044 0.00183 -0.00771 -0.00589 0.43204 D68 1.72283 -0.00040 0.00518 -0.01746 -0.01229 1.71054 D69 -2.42926 0.00033 0.00589 -0.01269 -0.00680 -2.43606 D70 -0.43258 0.00090 0.00551 -0.00935 -0.00383 -0.43641 D71 -0.26863 -0.00059 0.00556 -0.02092 -0.01537 -0.28400 D72 1.86247 0.00015 0.00628 -0.01616 -0.00988 1.85259 D73 -2.42403 0.00072 0.00589 -0.01282 -0.00691 -2.43095 D74 -2.49172 -0.00021 0.00621 -0.01973 -0.01352 -2.50525 D75 -0.36063 0.00052 0.00693 -0.01496 -0.00803 -0.36866 D76 1.63606 0.00109 0.00655 -0.01162 -0.00507 1.63099 D77 -1.17376 0.00060 0.00001 0.00631 0.00632 -1.16744 D78 3.03240 0.00034 0.00017 0.00430 0.00447 3.03687 D79 0.94543 0.00061 0.00003 0.00623 0.00625 0.95168 D80 0.97058 -0.00026 -0.00066 0.00917 0.00852 0.97910 D81 -1.10644 -0.00051 -0.00050 0.00717 0.00667 -1.09977 D82 3.08978 -0.00025 -0.00064 0.00910 0.00845 3.09823 D83 3.06634 -0.00001 -0.00071 0.00913 0.00842 3.07476 D84 0.98932 -0.00027 -0.00055 0.00713 0.00657 0.99589 D85 -1.09765 0.00000 -0.00070 0.00906 0.00835 -1.08930 D86 -0.59134 0.00062 -0.00295 0.01072 0.00776 -0.58358 D87 2.55044 0.00032 -0.00277 0.01236 0.00959 2.56003 D88 -2.68019 0.00061 -0.00316 0.00939 0.00621 -2.67397 D89 0.46160 0.00031 -0.00298 0.01103 0.00804 0.46964 D90 1.52454 0.00014 -0.00385 0.01190 0.00803 1.53258 D91 -1.61686 -0.00016 -0.00367 0.01354 0.00986 -1.60700 D92 2.27760 -0.00089 -0.00033 -0.00449 -0.00481 2.27278 D93 -1.71435 -0.00036 0.00198 -0.00653 -0.00454 -1.71889 D94 0.11067 -0.00040 -0.00021 -0.00610 -0.00631 0.10436 D95 2.40190 0.00014 0.00209 -0.00813 -0.00604 2.39586 D96 -1.95450 -0.00029 0.00024 -0.00684 -0.00660 -1.96110 D97 0.33674 0.00025 0.00255 -0.00888 -0.00633 0.33041 D98 -0.99953 -0.00044 0.00050 0.00235 0.00286 -0.99667 D99 -3.07492 -0.00018 -0.00011 0.00384 0.00372 -3.07120 D100 1.17502 -0.00019 -0.00023 0.00477 0.00454 1.17955 D101 2.99622 -0.00048 -0.00172 0.00423 0.00252 2.99874 D102 0.92083 -0.00022 -0.00233 0.00571 0.00339 0.92421 D103 -1.11242 -0.00023 -0.00245 0.00665 0.00420 -1.10822 D104 2.98794 0.00000 -0.00072 0.00066 -0.00005 2.98789 D105 -1.18239 -0.00016 -0.00082 0.00067 -0.00014 -1.18253 D106 0.92068 0.00025 -0.00053 0.00060 0.00007 0.92075 D107 -0.97910 -0.00002 0.00116 -0.00043 0.00073 -0.97837 D108 1.13376 -0.00019 0.00106 -0.00042 0.00063 1.13439 D109 -3.04635 0.00022 0.00135 -0.00050 0.00084 -3.04551 D110 0.77498 0.00029 -0.00081 0.00267 0.00185 0.77683 D111 -1.33755 0.00048 -0.00185 0.00581 0.00396 -1.33359 D112 2.90951 0.00002 -0.00172 0.00346 0.00173 2.91124 D113 2.83170 0.00028 0.00015 0.00041 0.00057 2.83226 D114 0.71917 0.00047 -0.00089 0.00356 0.00267 0.72184 D115 -1.31696 0.00002 -0.00076 0.00121 0.00044 -1.31652 D116 -1.41741 0.00000 -0.00065 0.00198 0.00133 -1.41608 D117 2.75325 0.00019 -0.00169 0.00512 0.00344 2.75669 D118 0.71713 -0.00026 -0.00156 0.00277 0.00121 0.71833 D119 -0.08706 0.00019 0.00070 0.00264 0.00334 -0.08372 D120 3.13997 -0.00008 0.00112 0.00292 0.00406 -3.13915 D121 3.05434 0.00050 0.00051 0.00096 0.00146 3.05580 D122 -0.00182 0.00023 0.00094 0.00124 0.00219 0.00037 D123 0.60848 -0.00063 0.00573 -0.02803 -0.02229 0.58620 D124 -1.46802 -0.00026 0.00548 -0.02622 -0.02072 -1.48875 D125 2.78180 -0.00035 0.00439 -0.02638 -0.02199 2.75982 D126 -2.61313 -0.00048 0.00522 -0.02807 -0.02285 -2.63598 D127 1.59355 -0.00010 0.00496 -0.02627 -0.02129 1.57226 D128 -0.43981 -0.00020 0.00387 -0.02642 -0.02255 -0.46236 D129 -0.38753 0.00073 -0.00829 0.03462 0.02633 -0.36120 D130 -2.56834 -0.00003 -0.00810 0.02703 0.01893 -2.54940 D131 1.70910 -0.00018 -0.00827 0.02996 0.02171 1.73081 D132 1.72613 0.00033 -0.01017 0.03678 0.02660 1.75273 D133 -0.45468 -0.00043 -0.00998 0.02918 0.01921 -0.43547 D134 -2.46043 -0.00059 -0.01015 0.03211 0.02198 -2.43844 D135 -2.53883 0.00074 -0.01054 0.04168 0.03114 -2.50770 D136 1.56355 -0.00003 -0.01035 0.03409 0.02374 1.58729 D137 -0.44220 -0.00018 -0.01053 0.03702 0.02651 -0.41568 D138 2.57361 0.00066 -0.06802 0.15372 0.08569 2.65930 D139 -1.48535 0.00051 -0.06846 0.15458 0.08612 -1.39923 D140 0.51489 0.00078 -0.06769 0.15409 0.08642 0.60131 D141 0.41294 -0.00062 -0.00706 0.01465 0.00759 0.42053 D142 -1.75158 -0.00046 -0.00644 0.01564 0.00920 -1.74238 D143 2.49934 -0.00030 -0.00755 0.01999 0.01245 2.51179 D144 0.03982 -0.00141 -0.00216 -0.01828 -0.02041 0.01941 D145 -3.12662 -0.00001 -0.00068 -0.01284 -0.01355 -3.14016 D146 -1.00577 -0.00115 0.00080 -0.00681 -0.00603 -1.01180 D147 1.03873 -0.00028 0.00193 -0.00907 -0.00715 1.03158 D148 -3.12429 -0.00054 0.00106 -0.00693 -0.00588 -3.13017 D149 2.11080 0.00009 0.00228 -0.00161 0.00068 2.11148 D150 -2.12789 0.00096 0.00341 -0.00386 -0.00044 -2.12833 D151 -0.00772 0.00070 0.00254 -0.00172 0.00083 -0.00689 D152 0.14657 -0.00118 -0.00526 -0.00574 -0.01100 0.13557 D153 -3.02997 0.00045 -0.00291 -0.00935 -0.01227 -3.04224 D154 -2.92380 -0.00102 -0.01343 0.02952 0.01609 -2.90772 D155 -0.79219 -0.00132 -0.01481 0.03321 0.01840 -0.77379 D156 1.25967 -0.00055 -0.01395 0.03153 0.01759 1.27726 D157 0.18159 0.00074 -0.01099 0.02572 0.01474 0.19632 D158 2.31320 0.00044 -0.01237 0.02941 0.01705 2.33025 D159 -1.91812 0.00121 -0.01150 0.02774 0.01624 -1.90189 Item Value Threshold Converged? Maximum Force 0.012923 0.000450 NO RMS Force 0.001292 0.000300 NO Maximum Displacement 0.241900 0.001800 NO RMS Displacement 0.038446 0.001200 NO Predicted change in Energy=-3.853584D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071201 -0.039413 -0.090168 2 6 0 0.085787 -0.114985 1.421185 3 6 0 1.257707 -0.173825 2.201842 4 6 0 1.191529 -0.036540 3.592443 5 6 0 -0.023592 0.230315 4.247539 6 6 0 -1.172688 0.314228 3.469621 7 6 0 -1.110152 0.049903 2.106282 8 6 0 -2.498944 0.208063 1.517645 9 6 0 -2.325319 0.904402 0.150959 10 6 0 -1.361685 -0.000107 -0.672105 11 1 0 -1.306346 0.416345 -1.689806 12 7 0 -1.872162 -1.402813 -0.738655 13 6 0 -3.197820 -1.622011 -0.161733 14 6 0 -3.210646 -1.177317 1.304273 15 1 0 -2.703241 -1.936320 1.906931 16 1 0 -4.247811 -1.122719 1.654343 17 1 0 -3.407043 -2.696751 -0.215589 18 1 0 -4.003608 -1.125640 -0.736676 19 6 0 -1.735771 -1.977586 -2.070385 20 1 0 -1.972955 -3.046447 -2.038229 21 1 0 -2.393025 -1.499987 -2.823026 22 1 0 -0.700931 -1.871634 -2.414002 23 6 0 -1.835032 2.318551 0.304432 24 6 0 -2.196884 3.065244 1.350624 25 6 0 -3.188190 2.577002 2.366864 26 6 0 -3.161491 1.036017 2.657088 27 1 0 -4.186273 0.724130 2.867822 28 8 0 -2.419105 0.728946 3.863606 29 1 0 -4.205419 2.789928 2.017618 30 8 0 -2.982458 3.325330 3.574194 31 6 0 -4.047461 3.497292 4.405822 32 8 0 -5.150532 3.043273 4.201079 33 6 0 -3.637684 4.305704 5.612453 34 1 0 -2.817642 3.797771 6.130747 35 1 0 -3.256761 5.281717 5.293727 36 1 0 -4.492139 4.427999 6.276622 37 1 0 -1.857019 4.090144 1.481510 38 1 0 -1.176348 2.719859 -0.463648 39 1 0 -3.285614 0.917233 -0.381427 40 8 0 0.018068 0.532183 5.599189 41 6 0 -0.825295 -0.131613 6.453286 42 8 0 -1.512899 -1.062704 6.122583 43 6 0 -0.706545 0.452463 7.840539 44 1 0 -1.186094 -0.216158 8.554882 45 1 0 0.344009 0.612414 8.101939 46 1 0 -1.195126 1.432947 7.862775 47 1 0 2.089120 -0.082589 4.201179 48 1 0 2.228905 -0.299819 1.729574 49 1 0 0.625781 0.857048 -0.400362 50 1 0 0.585560 -0.895924 -0.544694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513311 0.000000 3 C 2.584410 1.409356 0.000000 4 C 3.849256 2.437864 1.398928 0.000000 5 C 4.347119 2.849469 2.447434 1.406016 0.000000 6 C 3.787402 2.442145 2.784292 2.393251 1.390187 7 C 2.495589 1.388098 2.380324 2.741147 2.407934 8 C 3.041701 2.606626 3.837498 4.240780 3.685130 9 C 2.586936 2.909649 4.266939 5.009732 4.747032 10 C 1.547048 2.547594 3.892424 4.970574 5.103576 11 H 2.159675 3.449437 4.697616 5.860602 6.077182 12 N 2.460905 3.187001 4.466880 5.478259 5.562953 13 C 3.632662 3.944469 5.247424 5.989487 5.740080 14 C 3.742968 3.465356 4.666777 5.090800 4.560873 15 H 3.909499 3.366287 4.345397 4.649661 4.165726 16 H 4.782335 4.455330 5.613456 5.875580 5.138034 17 H 4.378967 4.641596 5.828295 6.536413 6.319412 18 H 4.266372 4.732964 6.101007 6.849589 6.520855 19 C 3.308008 4.356423 5.519637 6.663661 6.908151 20 H 4.125017 4.979903 6.055356 7.125866 7.351739 21 H 3.959065 5.106473 6.351051 7.493260 7.655132 22 H 3.058337 4.291084 5.293849 6.559448 7.018055 23 C 3.057684 3.295266 4.401947 5.051490 4.815614 24 C 4.105969 3.915280 4.811480 5.111572 4.599146 25 C 4.848326 4.342813 5.230706 5.245435 4.365612 26 C 4.376558 3.660202 4.604376 4.579744 3.609031 27 H 5.240113 4.587741 5.557587 5.479457 4.413092 28 O 4.735433 3.598906 4.134659 3.700835 2.476797 29 H 5.544133 5.216196 6.218000 6.292539 5.386265 30 O 5.837283 5.087764 5.666254 5.359540 4.334443 31 C 7.048800 6.248227 6.817583 6.371544 5.185529 32 O 7.428610 6.717250 7.443937 7.076541 5.848112 33 C 8.071911 7.139569 7.460784 6.801237 5.615465 34 H 7.859338 6.776396 6.915081 6.100688 4.907131 35 H 8.268983 7.435966 7.726778 7.139013 6.088066 36 H 9.017641 8.072879 8.416730 7.709800 6.457991 37 H 4.820938 4.632628 5.329336 5.547901 5.090251 38 H 3.051139 3.630691 4.626323 5.445775 5.451785 39 H 3.502600 3.959953 5.339049 6.061859 5.704381 40 O 5.718245 4.228372 3.684714 2.393217 1.385575 41 C 6.605225 5.113940 4.734496 3.501577 2.374666 42 O 6.492670 5.055404 4.882476 3.842987 2.721346 43 C 7.983918 6.492911 6.003784 4.678475 3.664072 44 H 8.737787 7.246900 6.806987 5.505557 4.483743 45 H 8.222525 6.725196 6.021973 4.634110 3.890698 46 H 8.186619 6.747660 6.375286 5.107960 3.986070 47 H 4.742312 3.426771 2.167237 1.085517 2.136261 48 H 2.834600 2.173067 1.087261 2.148429 3.419785 49 H 1.098828 2.134122 2.869407 4.130505 4.734709 50 H 1.097620 2.173550 2.918333 4.268682 4.960341 6 7 8 9 10 6 C 0.000000 7 C 1.390134 0.000000 8 C 2.362295 1.516658 0.000000 9 C 3.562356 2.455624 1.543653 0.000000 10 C 4.157934 2.790198 2.476226 1.556972 0.000000 11 H 5.162168 3.818777 3.428325 2.159843 1.101005 12 N 4.598595 3.284008 2.842299 2.513962 1.494188 13 C 4.586602 3.506786 2.580293 2.691059 2.502488 14 C 3.326667 2.561516 1.572045 2.539191 2.951364 15 H 3.138401 2.553969 2.188986 3.360947 3.492867 16 H 3.849211 3.379969 2.201863 3.172595 3.873285 17 H 5.257291 4.267423 3.502383 3.777934 3.415228 18 H 5.270699 4.223316 3.020718 2.779500 2.872412 19 C 6.021722 4.684726 4.270064 3.686162 2.450622 20 H 6.501613 5.244881 4.848993 4.530553 3.394131 21 H 6.661681 5.324096 4.665841 3.824952 2.817758 22 H 6.294248 4.928765 4.797482 4.113883 2.640722 23 C 3.804527 2.986449 2.523256 1.504577 2.560051 24 C 3.620388 3.293066 2.877954 2.474859 3.766346 25 C 3.224665 3.282130 2.609235 2.907296 4.383257 26 C 2.266390 2.341751 1.556537 2.645220 3.923822 27 H 3.100302 3.239914 2.221798 3.298028 4.586273 28 O 1.371412 2.294046 2.404418 3.717974 4.714056 29 H 4.175507 4.134764 3.134974 3.251830 4.806842 30 O 3.514674 4.048298 3.765705 4.243968 5.631740 31 C 4.390066 5.079385 4.643113 5.271879 6.725365 32 O 4.879135 5.447303 4.719127 5.381456 6.882256 33 C 5.157501 6.065764 5.903800 6.566512 7.950840 34 H 4.682151 5.758330 5.853913 6.661219 7.926064 35 H 5.687413 6.491503 6.369855 6.817370 8.190246 36 H 5.985075 6.928008 6.665475 7.391522 8.814345 37 H 4.321855 4.155923 3.934962 3.484053 4.649039 38 H 4.610605 3.706425 3.461777 2.234672 2.734231 39 H 4.433806 3.416664 2.174453 1.098073 2.151165 40 O 2.449585 3.702145 4.806184 5.942493 6.443305 41 C 3.036727 4.360107 5.222742 6.560695 7.146761 42 O 3.008304 4.186977 4.877765 6.339544 6.878936 43 C 4.397877 5.762522 6.576581 7.871107 8.549803 44 H 5.112864 6.454533 7.171210 8.554497 9.231186 45 H 4.883406 6.195071 7.183231 8.392178 8.959264 46 H 4.533414 5.920916 6.592493 7.812094 8.655956 47 H 3.366309 3.826420 5.323172 6.071714 5.971913 48 H 3.869839 3.378389 4.759770 4.968212 4.330152 49 H 4.301850 3.154078 3.723417 3.002531 2.181417 50 H 4.546496 3.285986 3.871200 3.492610 2.147204 11 12 13 14 15 11 H 0.000000 12 N 2.129360 0.000000 13 C 3.172945 1.462278 0.000000 14 C 3.889811 2.452742 1.532022 0.000000 15 H 4.519166 2.823906 2.150063 1.093957 0.000000 16 H 4.712140 3.383578 2.156364 1.096011 1.763928 17 H 4.034552 2.074544 1.096239 2.158062 2.361924 18 H 3.249830 2.149394 1.107357 2.190190 3.055621 19 C 2.461737 1.456871 2.430427 3.768820 4.093500 20 H 3.543542 2.097757 2.655286 4.024654 4.162930 21 H 2.477375 2.150661 2.782995 4.219860 4.760159 22 H 2.475042 2.097227 3.371866 4.539418 4.762761 23 C 2.806222 3.864966 4.195537 3.887556 4.628792 24 C 4.129641 4.943082 5.025879 4.362245 5.057817 25 C 4.966522 5.216810 4.901592 3.901861 4.562542 26 C 4.766659 4.375080 3.874556 2.594488 3.099599 27 H 5.400063 4.783897 3.957225 2.648025 3.193852 28 O 5.672419 5.101406 4.726178 3.287942 3.318577 29 H 5.271007 5.533553 5.022951 4.151803 4.960465 30 O 6.243496 6.495287 6.203202 5.047617 5.526544 31 C 7.359526 7.430248 6.913155 5.672022 6.129887 32 O 7.508731 7.410558 6.679229 5.474306 6.004057 33 C 8.595652 8.720138 8.286888 6.986150 7.318944 34 H 8.653272 8.667681 8.313477 6.942680 7.122746 35 H 8.731878 9.109867 8.799260 7.591903 7.992298 36 H 9.471358 9.490878 8.929183 7.601714 7.924577 37 H 4.884392 5.924689 6.093170 5.441495 6.100438 38 H 2.612765 4.190013 4.798889 4.738343 5.443441 39 H 2.424921 2.740086 2.550243 2.689674 3.703850 40 O 7.409247 6.890968 6.940513 5.638554 5.208819 41 C 8.175672 7.378068 7.183915 5.770245 5.239560 42 O 7.953846 6.879050 6.530269 5.109950 4.466748 43 C 9.549269 8.854562 8.634017 7.186757 6.700804 44 H 10.264899 9.394076 9.055543 7.589069 7.032492 45 H 9.931787 9.334273 9.264205 7.876990 7.359341 46 H 9.607167 9.082098 8.816819 7.340964 7.007029 47 H 6.817759 6.468130 7.025422 6.138242 5.627310 48 H 4.970216 4.911974 5.896997 5.526264 5.199582 49 H 2.364318 3.385430 4.563179 4.665040 4.920253 50 H 2.571506 2.516934 3.871412 4.231908 4.231915 16 17 18 19 20 16 H 0.000000 17 H 2.584785 0.000000 18 H 2.403459 1.759492 0.000000 19 C 4.573264 2.598195 2.765444 0.000000 20 H 4.744553 2.345402 3.083357 1.095333 0.000000 21 H 4.861008 3.042894 2.662136 1.107497 1.784349 22 H 5.449097 3.582859 3.778572 1.095532 1.771846 23 C 4.414306 5.281561 4.201081 4.909827 5.855790 24 C 4.673069 6.092461 5.018424 6.111142 6.991940 25 C 3.913875 5.876175 4.899635 6.522497 7.246020 26 C 2.616434 4.716579 4.110906 5.784762 6.334439 27 H 2.210695 4.670873 4.055542 6.139228 6.571557 28 O 3.413747 5.417680 5.206989 6.557783 7.020277 29 H 3.929703 5.977312 4.791506 6.748342 7.449635 30 O 5.007203 7.127986 6.279927 7.844515 8.550902 31 C 5.381010 7.754594 6.915107 8.789736 9.415406 32 O 4.965507 7.449469 6.563284 8.729312 9.279582 33 C 6.745863 9.113377 8.363303 10.105593 10.740501 34 H 6.804028 9.099571 8.532760 10.088794 10.690603 35 H 7.432637 9.696963 8.830502 10.451843 11.169782 36 H 7.227422 9.699912 8.959237 10.876655 11.460819 37 H 5.737569 7.165519 6.060742 7.031927 7.958199 38 H 5.355854 5.863207 4.780774 4.996053 6.030271 39 H 3.038353 3.619825 2.194322 3.692502 4.492085 40 O 6.041376 7.481246 7.685405 8.258163 8.666078 41 C 5.977102 7.597318 7.923718 8.768668 9.050922 42 O 5.239132 6.813979 7.297741 8.246903 8.411048 43 C 7.300053 9.061536 9.323607 10.256260 10.556335 44 H 7.603512 9.381211 9.751851 10.784298 10.992892 45 H 8.103517 9.705784 10.002186 10.700923 11.026268 46 H 7.375293 9.338466 9.401303 10.516259 10.894947 47 H 6.908323 7.519939 7.911492 7.586390 8.013433 48 H 6.529216 6.425951 6.753413 5.742233 6.276617 49 H 5.647405 5.378410 5.047317 4.049821 4.967223 50 H 5.314948 4.392285 4.598923 2.980990 3.660792 21 22 23 24 25 21 H 0.000000 22 H 1.780057 0.000000 23 C 4.967251 5.121886 0.000000 24 C 6.188631 6.386160 1.335292 0.000000 25 C 6.647487 6.988096 2.480213 1.501269 0.000000 26 C 6.087158 6.342297 2.989878 2.599053 1.568304 27 H 6.367746 6.839829 3.826418 3.426422 2.163391 28 O 7.048395 7.008816 3.941535 3.438422 2.499408 29 H 6.717141 7.324674 2.962421 2.134219 1.096387 30 O 8.034646 8.250593 3.608536 2.372559 1.435259 31 C 8.942382 9.302398 4.806835 3.597990 2.396378 32 O 8.808128 9.365605 5.167361 4.104828 2.726269 33 C 10.315645 10.545520 5.947555 4.666673 3.704633 34 H 10.412329 10.470690 6.090941 4.875604 3.974217 35 H 10.612220 10.821819 5.974506 4.645875 3.985814 36 H 11.061234 11.383566 6.868554 5.602745 4.518040 37 H 7.075726 7.214869 2.127096 1.087686 2.201242 38 H 4.985385 5.011158 1.088513 2.110063 3.475588 39 H 3.549800 4.311580 2.130324 2.966358 3.212074 40 O 8.993152 8.396816 5.887235 5.419660 4.990922 41 C 9.506849 9.037252 6.695616 6.175622 5.442308 42 O 8.999430 8.613184 6.737027 6.346604 5.491765 43 C 10.971230 10.514612 7.845296 7.153093 6.374429 44 H 11.513543 11.103711 8.655391 7.980641 7.078256 45 H 11.458990 10.855754 8.274070 7.619237 7.016205 46 H 11.145556 10.806324 7.636906 6.787933 5.957031 47 H 8.452105 7.399032 6.029020 6.033602 6.187741 48 H 6.597635 5.312603 5.040087 5.572689 6.166616 49 H 4.531898 3.641513 2.947597 3.988674 5.016189 50 H 3.798375 2.470097 4.112558 5.198565 5.897421 26 27 28 29 30 26 C 0.000000 27 H 1.091723 0.000000 28 O 1.449522 2.028420 0.000000 29 H 2.138904 2.233995 3.293362 0.000000 30 O 2.472669 2.952011 2.672514 2.050663 0.000000 31 C 3.146568 3.174135 3.257188 2.495763 1.362133 32 O 3.220136 2.843553 3.595927 2.392682 2.274442 33 C 4.433035 4.545505 4.163724 3.942428 2.354773 34 H 4.451048 4.686907 3.836202 4.456400 2.605058 35 H 4.998691 5.246008 4.845063 4.223962 2.619062 36 H 5.135874 5.043026 4.878843 4.572155 3.286051 37 H 3.522971 4.321728 4.157880 2.737327 2.496173 38 H 4.063878 4.913377 4.922733 3.916231 4.464616 39 H 3.043367 3.377291 4.336657 3.179378 4.640880 40 O 4.361124 5.017339 2.998462 5.980209 4.572245 41 C 4.607851 4.988388 3.160259 6.295696 4.989285 42 O 4.374030 4.575278 3.022284 6.240446 5.282871 43 C 5.765021 6.075378 4.338813 7.184168 5.624486 44 H 6.344613 6.498297 4.941823 7.803121 6.369954 45 H 6.489559 6.923288 5.060815 7.903027 6.239052 46 H 5.578829 5.865061 4.241120 6.713354 5.016732 47 H 5.586091 6.466003 4.593108 7.255378 6.142306 48 H 5.630373 6.595345 5.216938 7.143531 6.610796 49 H 4.870673 5.818467 5.241103 5.737870 5.908375 50 H 5.293788 6.086069 5.576856 6.565397 6.893111 31 32 33 34 35 31 C 0.000000 32 O 1.210297 0.000000 33 C 1.509108 2.423720 0.000000 34 H 2.139652 3.120138 1.095031 0.000000 35 H 2.144238 3.129038 1.095121 1.759410 0.000000 36 H 2.136317 2.580470 1.089114 1.795106 1.794736 37 H 3.701501 4.397639 4.503546 4.756436 4.232271 38 H 5.706087 6.136645 6.744782 6.880537 6.636158 39 H 5.491344 5.384917 6.894366 7.136169 7.159393 40 O 5.171510 5.913942 5.253966 4.357508 5.777186 41 C 5.267201 5.818935 5.320367 4.417413 6.046548 42 O 5.492252 5.812366 5.796097 5.032558 6.631722 43 C 5.677146 6.301348 5.329485 4.309432 6.025906 44 H 6.260338 6.730249 5.925826 4.964877 6.719332 45 H 6.424081 7.163503 5.974263 4.901851 6.531003 46 H 4.934355 5.625514 4.391215 3.350354 5.065904 47 H 7.107394 7.885657 7.351537 6.546507 7.651659 48 H 7.808529 8.469988 8.408594 7.850364 8.599375 49 H 7.204823 7.701859 8.137832 7.947352 8.189900 50 H 8.079161 8.422731 9.099626 8.841611 9.328121 36 37 38 39 40 36 H 0.000000 37 H 5.481889 0.000000 38 H 7.703470 2.474800 0.000000 39 H 7.623044 3.946996 2.775828 0.000000 40 O 5.998188 5.755894 6.555192 6.843270 0.000000 41 C 5.853803 6.603502 7.489867 7.339383 1.371630 42 O 6.248793 6.943329 7.602597 7.026009 2.271886 43 C 5.708016 7.415764 8.620982 8.629503 2.356919 44 H 6.139103 8.308247 9.484418 9.249334 3.278131 45 H 6.424858 7.795461 8.951095 9.232257 2.525160 46 H 4.728267 6.944015 8.425309 8.520738 2.721587 47 H 8.244140 6.354550 6.346464 7.133560 2.573254 48 H 9.391504 6.002340 5.052170 6.028885 4.533646 49 H 9.139306 4.489838 2.592632 3.911903 6.038995 50 H 10.032823 5.910378 4.023031 4.277871 6.333154 41 42 43 44 45 41 C 0.000000 42 O 1.203783 0.000000 43 C 1.509873 2.428438 0.000000 44 H 2.134018 2.596059 1.089636 0.000000 45 H 2.153812 3.189354 1.094339 1.798028 0.000000 46 H 2.138056 3.059007 1.095698 1.788474 1.760515 47 H 3.683505 4.198448 4.620278 5.449734 4.329477 48 H 5.627600 5.820792 6.821047 7.632434 6.707610 49 H 7.074995 7.127988 8.357705 9.199514 8.510486 50 H 7.179583 6.991704 8.590682 9.295328 8.780529 46 47 48 49 50 46 H 0.000000 47 H 5.146884 0.000000 48 H 7.234821 2.485067 0.000000 49 H 8.480967 4.919193 2.906024 0.000000 50 H 8.903933 5.044355 2.868487 1.759364 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.933133 -1.004014 1.371084 2 6 0 1.560112 -1.515548 0.992592 3 6 0 0.941368 -2.637605 1.579472 4 6 0 -0.403525 -2.922588 1.320540 5 6 0 -1.195862 -2.072037 0.529562 6 6 0 -0.587228 -0.951876 -0.024895 7 6 0 0.778732 -0.750991 0.137189 8 6 0 1.167440 0.532261 -0.571628 9 6 0 2.191961 1.247459 0.334855 10 6 0 3.356085 0.235758 0.548021 11 1 0 4.151163 0.758920 1.101522 12 7 0 3.896007 -0.240823 -0.761160 13 6 0 3.346618 0.412968 -1.948167 14 6 0 1.822806 0.256650 -1.973719 15 1 0 1.578577 -0.762246 -2.288275 16 1 0 1.403976 0.938399 -2.722745 17 1 0 3.775956 -0.083420 -2.826237 18 1 0 3.640185 1.477838 -2.026329 19 6 0 5.351834 -0.295022 -0.771376 20 1 0 5.697240 -0.793318 -1.683598 21 1 0 5.827717 0.703778 -0.721528 22 1 0 5.705603 -0.877753 0.086215 23 6 0 1.565775 1.719654 1.618863 24 6 0 0.295600 2.129698 1.657880 25 6 0 -0.538656 2.242297 0.414840 26 6 0 -0.240527 1.182892 -0.702459 27 1 0 -0.394770 1.670926 -1.666768 28 8 0 -1.193872 0.091300 -0.676462 29 1 0 -0.365533 3.217633 -0.055068 30 8 0 -1.918336 2.192739 0.807262 31 6 0 -2.828865 2.822545 0.013734 32 8 0 -2.551193 3.404419 -1.010541 33 6 0 -4.215363 2.662168 0.587588 34 1 0 -4.451127 1.596824 0.680053 35 1 0 -4.250637 3.084797 1.597257 36 1 0 -4.937306 3.158690 -0.059276 37 1 0 -0.177564 2.477245 2.573516 38 1 0 2.177992 1.720276 2.518890 39 1 0 2.612433 2.112769 -0.194490 40 8 0 -2.557311 -2.321864 0.467414 41 6 0 -3.166194 -2.376518 -0.760447 42 8 0 -2.566964 -2.353480 -1.804232 43 6 0 -4.658702 -2.518540 -0.581653 44 1 0 -5.110199 -2.798381 -1.533045 45 1 0 -4.884780 -3.261126 0.189732 46 1 0 -5.073987 -1.564176 -0.239189 47 1 0 -0.887104 -3.785846 1.766953 48 1 0 1.495020 -3.278867 2.260932 49 1 0 2.931542 -0.759248 2.442303 50 1 0 3.705724 -1.770528 1.228501 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2799043 0.1679917 0.1290655 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2677.0944624668 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 3.18D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.002064 -0.000036 0.006175 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) = -1244.93410668 A.U. after 12 cycles NFock= 12 Conv=0.58D-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 -0.000795706 -0.001658112 -0.001227577 2 6 0.001089378 0.000045389 0.004151467 3 6 -0.002233742 0.000029608 0.002318143 4 6 -0.004317911 -0.000007466 -0.000898340 5 6 0.004755855 -0.001884007 -0.006525684 6 6 -0.000372072 -0.000127223 -0.000785063 7 6 0.000516089 0.002163192 -0.000262195 8 6 -0.000252774 -0.002108488 0.000718288 9 6 0.001003233 -0.004015267 -0.001802671 10 6 -0.002106977 -0.005156396 0.000122492 11 1 -0.000471043 0.000447915 -0.000565970 12 7 -0.001186001 0.002971841 -0.001887609 13 6 0.004399679 0.001004098 -0.000965701 14 6 0.001170011 0.002098235 0.000616550 15 1 -0.000220299 0.000563971 0.001120711 16 1 -0.000431550 0.000021362 -0.000222375 17 1 -0.000357685 0.000017431 0.000090909 18 1 -0.000651578 0.000800279 -0.000124829 19 6 0.000531362 0.001690014 0.002912238 20 1 0.000092184 -0.000158304 -0.000137195 21 1 -0.000298385 -0.000113656 -0.000495379 22 1 0.000051482 -0.000510056 -0.000322485 23 6 -0.000427025 0.001626758 0.000886469 24 6 0.000508198 -0.000200931 -0.000758297 25 6 -0.001949439 -0.005497537 0.003147983 26 6 -0.004941151 0.000467130 -0.003599227 27 1 0.000993742 -0.000286961 0.000053707 28 8 0.004948057 0.000099093 0.001506590 29 1 -0.000944214 0.001134168 -0.000774832 30 8 -0.001481317 0.005213193 0.003973938 31 6 0.004309907 -0.003950943 -0.000727126 32 8 -0.000016517 0.000234103 -0.002382577 33 6 0.001669698 0.000398346 -0.002000509 34 1 -0.000738316 -0.000318724 0.000499223 35 1 -0.000711047 0.000475473 0.000668245 36 1 -0.000200782 0.000383323 0.000665216 37 1 0.000265146 -0.000321037 -0.001279479 38 1 0.000125078 0.000816858 0.000495995 39 1 -0.001061681 0.001129827 -0.000485609 40 8 -0.001501721 0.004919718 0.002955051 41 6 0.004065456 -0.004682164 0.001122336 42 8 -0.002526298 0.000649444 0.000534028 43 6 -0.000078960 0.001258701 -0.002009692 44 1 -0.000389298 0.000354692 0.000655124 45 1 -0.000330333 -0.000933214 0.000112236 46 1 -0.000873040 -0.000132351 0.000803402 47 1 0.000536876 0.000031956 -0.000403476 48 1 -0.000432014 -0.000407910 -0.000488411 49 1 0.000326069 0.000682091 -0.000013676 50 1 0.000941376 0.000742539 0.001015645 ------------------------------------------------------------------- Cartesian Forces: Max 0.006525684 RMS 0.001921217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007456847 RMS 0.001038980 Search for a local minimum. Step number 14 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -6.17D-04 DEPred=-3.85D-04 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 8.2894D-01 6.1741D-01 Trust test= 1.60D+00 RLast= 2.06D-01 DXMaxT set to 6.17D-01 ITU= 1 0 -1 1 1 1 0 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00096 0.00412 0.00494 0.00570 0.00600 Eigenvalues --- 0.00758 0.00952 0.01041 0.01073 0.01284 Eigenvalues --- 0.01311 0.01549 0.01795 0.01880 0.01980 Eigenvalues --- 0.02108 0.02284 0.02337 0.02598 0.02661 Eigenvalues --- 0.02793 0.02810 0.02837 0.02894 0.03070 Eigenvalues --- 0.03519 0.03754 0.03854 0.04071 0.04256 Eigenvalues --- 0.04522 0.04624 0.04763 0.04812 0.04989 Eigenvalues --- 0.05151 0.05363 0.05513 0.05749 0.05769 Eigenvalues --- 0.06171 0.06587 0.07126 0.07161 0.07211 Eigenvalues --- 0.07340 0.07367 0.07491 0.07521 0.07580 Eigenvalues --- 0.08185 0.08308 0.08584 0.09093 0.09254 Eigenvalues --- 0.09371 0.09467 0.10198 0.11109 0.12784 Eigenvalues --- 0.14817 0.15418 0.15838 0.15980 0.15991 Eigenvalues --- 0.15994 0.16000 0.16000 0.16005 0.16015 Eigenvalues --- 0.16046 0.16048 0.16165 0.16514 0.16663 Eigenvalues --- 0.16849 0.17007 0.18819 0.19702 0.20933 Eigenvalues --- 0.21728 0.22424 0.23235 0.24107 0.24229 Eigenvalues --- 0.24577 0.24825 0.24987 0.25042 0.25216 Eigenvalues --- 0.25641 0.25759 0.26779 0.26856 0.27044 Eigenvalues --- 0.28113 0.28847 0.29583 0.30354 0.30493 Eigenvalues --- 0.30846 0.30997 0.31256 0.31691 0.31821 Eigenvalues --- 0.31909 0.31974 0.31984 0.32031 0.32040 Eigenvalues --- 0.32051 0.32071 0.32086 0.32099 0.32129 Eigenvalues --- 0.32166 0.32174 0.32194 0.32210 0.32239 Eigenvalues --- 0.32328 0.32959 0.33261 0.33322 0.33366 Eigenvalues --- 0.33600 0.36084 0.36550 0.37725 0.39880 Eigenvalues --- 0.42414 0.45825 0.47454 0.50449 0.51792 Eigenvalues --- 0.52103 0.52714 0.53928 0.54908 0.56098 Eigenvalues --- 0.56226 0.63033 0.99758 1.00185 RFO step: Lambda=-1.69801900D-03 EMin= 9.60526226D-04 Quartic linear search produced a step of 0.92685. Iteration 1 RMS(Cart)= 0.06656375 RMS(Int)= 0.00381909 Iteration 2 RMS(Cart)= 0.00598820 RMS(Int)= 0.00005138 Iteration 3 RMS(Cart)= 0.00004963 RMS(Int)= 0.00004833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85974 0.00115 -0.00072 0.00202 0.00131 2.86106 R2 2.92350 0.00110 0.00093 0.00300 0.00395 2.92745 R3 2.07648 0.00072 -0.00002 0.00222 0.00220 2.07868 R4 2.07420 -0.00056 0.00028 -0.00133 -0.00105 2.07316 R5 2.66330 -0.00263 0.00125 -0.00459 -0.00334 2.65996 R6 2.62313 -0.00232 -0.00042 -0.00382 -0.00427 2.61886 R7 2.64359 -0.00292 -0.00033 -0.00388 -0.00420 2.63939 R8 2.05463 -0.00013 0.00007 -0.00019 -0.00012 2.05451 R9 2.65699 -0.00422 0.00106 -0.00927 -0.00819 2.64879 R10 2.05133 0.00022 0.00008 0.00074 0.00082 2.05215 R11 2.62707 -0.00110 -0.00180 -0.00170 -0.00349 2.62358 R12 2.61836 0.00433 0.00064 0.01210 0.01275 2.63110 R13 2.62697 -0.00178 0.00108 -0.00439 -0.00330 2.62367 R14 2.59159 -0.00216 0.00090 -0.00800 -0.00708 2.58452 R15 2.86607 -0.00023 -0.00139 -0.00239 -0.00381 2.86226 R16 2.91708 0.00030 -0.00097 0.00269 0.00169 2.91877 R17 2.97073 -0.00385 0.00153 -0.01036 -0.00883 2.96190 R18 2.94143 -0.00033 -0.00115 0.00310 0.00190 2.94333 R19 2.94225 -0.00057 -0.00053 0.00179 0.00127 2.94352 R20 2.84324 0.00149 -0.00177 0.00392 0.00216 2.84540 R21 2.07506 0.00118 0.00020 0.00288 0.00308 2.07813 R22 2.08060 0.00067 -0.00013 0.00244 0.00231 2.08290 R23 2.82361 -0.00509 0.00142 -0.01554 -0.01412 2.80949 R24 2.76330 -0.00236 0.00078 -0.00899 -0.00819 2.75511 R25 2.75309 -0.00211 0.00010 -0.00746 -0.00736 2.74573 R26 2.89510 0.00079 -0.00039 0.00256 0.00218 2.89728 R27 2.07159 0.00005 0.00021 0.00026 0.00047 2.07206 R28 2.09260 0.00090 -0.00007 0.00284 0.00277 2.09537 R29 2.06728 0.00012 0.00003 0.00076 0.00079 2.06807 R30 2.07116 0.00034 -0.00040 0.00094 0.00054 2.07170 R31 2.06988 0.00013 0.00000 0.00065 0.00065 2.07053 R32 2.09287 0.00047 0.00002 0.00166 0.00168 2.09454 R33 2.07026 0.00010 0.00002 0.00032 0.00034 2.07060 R34 2.52334 -0.00107 -0.00019 -0.00099 -0.00118 2.52215 R35 2.05699 0.00003 0.00017 0.00039 0.00056 2.05755 R36 2.83699 0.00145 -0.00169 0.00749 0.00579 2.84278 R37 2.05543 -0.00037 -0.00029 -0.00111 -0.00139 2.05404 R38 2.96367 -0.00185 0.00306 -0.01191 -0.00886 2.95480 R39 2.07187 0.00134 0.00162 0.00280 0.00442 2.07629 R40 2.71225 0.00227 -0.00006 0.01012 0.01006 2.72230 R41 2.06306 -0.00084 -0.00119 -0.00384 -0.00502 2.05803 R42 2.73920 0.00258 0.00009 0.01263 0.01273 2.75194 R43 2.57406 -0.00573 -0.00436 -0.01082 -0.01518 2.55888 R44 2.28713 0.00033 0.00014 0.00238 0.00252 2.28965 R45 2.85180 0.00038 0.00079 0.00025 0.00105 2.85285 R46 2.06931 -0.00017 0.00026 -0.00025 0.00002 2.06933 R47 2.06948 -0.00002 0.00012 -0.00026 -0.00014 2.06934 R48 2.05813 0.00060 -0.00013 0.00214 0.00201 2.06014 R49 2.59200 0.00252 0.00080 0.00549 0.00628 2.59829 R50 2.27482 0.00079 -0.00016 0.00055 0.00038 2.27521 R51 2.85325 -0.00032 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0.01780 -0.02871 -0.01098 -0.44645 D134 -2.43844 -0.00063 0.02037 -0.02703 -0.00672 -2.44516 D135 -2.50770 0.00059 0.02886 -0.01300 0.01590 -2.49180 D136 1.58729 0.00000 0.02201 -0.02309 -0.00112 1.58617 D137 -0.41568 -0.00034 0.02457 -0.02141 0.00314 -0.41255 D138 2.65930 0.00049 0.07942 -0.22332 -0.14384 2.51546 D139 -1.39923 0.00011 0.07982 -0.22550 -0.14574 -1.54497 D140 0.60131 0.00079 0.08010 -0.21066 -0.13057 0.47074 D141 0.42053 -0.00045 0.00704 -0.03471 -0.02766 0.39287 D142 -1.74238 -0.00041 0.00853 -0.02842 -0.01990 -1.76227 D143 2.51179 -0.00043 0.01154 -0.03543 -0.02398 2.48781 D144 0.01941 -0.00114 -0.01891 -0.05364 -0.07237 -0.05296 D145 -3.14016 -0.00010 -0.01256 -0.03325 -0.04598 3.09704 D146 -1.01180 -0.00104 -0.00559 -0.01151 -0.01717 -1.02896 D147 1.03158 -0.00013 -0.00662 0.00023 -0.00644 1.02514 D148 -3.13017 -0.00045 -0.00545 -0.00585 -0.01135 -3.14152 D149 2.11148 -0.00003 0.00063 0.00917 0.00985 2.12133 D150 -2.12833 0.00088 -0.00040 0.02091 0.02057 -2.10776 D151 -0.00689 0.00056 0.00077 0.01483 0.01566 0.00877 D152 0.13557 -0.00129 -0.01019 -0.04408 -0.05435 0.08122 D153 -3.04224 0.00057 -0.01137 -0.01276 -0.02405 -3.06629 D154 -2.90772 -0.00114 0.01491 -0.06054 -0.04560 -2.95332 D155 -0.77379 -0.00151 0.01705 -0.06778 -0.05071 -0.82450 D156 1.27726 -0.00064 0.01630 -0.05549 -0.03916 1.23810 D157 0.19632 0.00087 0.01366 -0.02778 -0.01415 0.18218 D158 2.33025 0.00049 0.01580 -0.03502 -0.01925 2.31099 D159 -1.90189 0.00137 0.01505 -0.02274 -0.00770 -1.90959 Item Value Threshold Converged? Maximum Force 0.007457 0.000450 NO RMS Force 0.001039 0.000300 NO Maximum Displacement 0.513671 0.001800 NO RMS Displacement 0.068550 0.001200 NO Predicted change in Energy=-1.096607D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070321 -0.033017 -0.090719 2 6 0 0.091095 -0.111592 1.421104 3 6 0 1.263478 -0.190481 2.196088 4 6 0 1.209230 -0.045272 3.584164 5 6 0 0.004772 0.246718 4.238939 6 6 0 -1.145642 0.341384 3.467530 7 6 0 -1.099484 0.070516 2.106602 8 6 0 -2.492250 0.218852 1.530119 9 6 0 -2.332586 0.901352 0.153773 10 6 0 -1.366737 -0.002716 -0.668449 11 1 0 -1.318694 0.411076 -1.688924 12 7 0 -1.872881 -1.399530 -0.723724 13 6 0 -3.188037 -1.619693 -0.134239 14 6 0 -3.201475 -1.164438 1.329725 15 1 0 -2.701217 -1.914938 1.949520 16 1 0 -4.241346 -1.101198 1.671103 17 1 0 -3.397546 -2.695023 -0.179629 18 1 0 -4.001437 -1.127761 -0.705088 19 6 0 -1.732522 -1.992690 -2.042665 20 1 0 -1.965863 -3.062138 -1.994304 21 1 0 -2.390737 -1.532249 -2.806382 22 1 0 -0.697742 -1.892167 -2.388659 23 6 0 -1.862906 2.324410 0.300383 24 6 0 -2.224977 3.072499 1.344700 25 6 0 -3.193969 2.582136 2.385669 26 6 0 -3.154366 1.045497 2.672135 27 1 0 -4.166217 0.717562 2.905967 28 8 0 -2.380410 0.766627 3.873769 29 1 0 -4.215489 2.802221 2.046165 30 8 0 -2.965319 3.330232 3.595356 31 6 0 -4.076158 3.612396 4.316469 32 8 0 -5.194481 3.315096 3.957286 33 6 0 -3.716748 4.341232 5.588751 34 1 0 -3.037654 3.724338 6.186568 35 1 0 -3.187478 5.270585 5.353581 36 1 0 -4.623710 4.558357 6.153347 37 1 0 -1.899993 4.104579 1.447921 38 1 0 -1.218692 2.738304 -0.473686 39 1 0 -3.297218 0.907269 -0.374236 40 8 0 0.027387 0.555988 5.596287 41 6 0 -0.744476 -0.201820 6.445081 42 8 0 -1.375749 -1.166343 6.097556 43 6 0 -0.663061 0.356740 7.845244 44 1 0 -1.114661 -0.349151 8.542730 45 1 0 0.376487 0.556708 8.121446 46 1 0 -1.203119 1.309287 7.890170 47 1 0 2.111627 -0.107202 4.185105 48 1 0 2.226475 -0.343983 1.715387 49 1 0 0.613477 0.873477 -0.396060 50 1 0 0.600621 -0.878484 -0.546265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514006 0.000000 3 C 2.584164 1.407588 0.000000 4 C 3.847340 2.435868 1.396705 0.000000 5 C 4.339180 2.841836 2.439001 1.401681 0.000000 6 C 3.778872 2.433632 2.775483 2.389253 1.388339 7 C 2.491462 1.385839 2.379015 2.743493 2.407755 8 C 3.042585 2.606675 3.836217 4.241441 3.684236 9 C 2.589746 2.916576 4.277245 5.020771 4.751880 10 C 1.549138 2.550170 3.893438 4.972136 5.101540 11 H 2.163525 3.454412 4.703488 5.865502 6.076029 12 N 2.458473 3.180609 4.452398 5.467296 5.555514 13 C 3.624408 3.930162 5.223893 5.970032 5.727321 14 C 3.741981 3.458013 4.651342 5.078321 4.553559 15 H 3.922452 3.365752 4.330514 4.632420 4.151695 16 H 4.778650 4.451052 5.604293 5.872271 5.142001 17 H 4.372675 4.626779 5.800164 6.512274 6.305026 18 H 4.260883 4.722511 6.083966 6.835241 6.510169 19 C 3.301614 4.343018 5.494634 6.641352 6.891421 20 H 4.116462 4.960022 6.019505 7.092391 7.327022 21 H 3.959714 5.103861 6.338638 7.483979 7.651126 22 H 3.053996 4.278669 5.268968 6.536221 6.999530 23 C 3.073725 3.317868 4.437640 5.082974 4.828793 24 C 4.119836 3.938080 4.851930 5.150677 4.618813 25 C 4.860773 4.356399 5.252826 5.265722 4.372725 26 C 4.381228 3.665645 4.612115 4.589395 3.615670 27 H 5.243258 4.584433 5.550681 5.471499 4.404050 28 O 4.728919 3.590985 4.124147 3.691689 2.468349 29 H 5.565340 5.237144 6.244823 6.316742 5.399023 30 O 5.840693 5.090697 5.677684 5.368521 4.329399 31 C 7.064391 6.294222 6.889819 6.469168 5.290348 32 O 7.437361 6.790562 7.556198 7.241465 6.043715 33 C 8.107547 7.190034 7.539843 6.893841 5.695326 34 H 7.948682 6.871177 7.053330 6.246478 5.014324 35 H 8.269332 7.428408 7.720364 7.121813 6.055751 36 H 9.061070 8.150579 8.536413 7.862398 6.608936 37 H 4.834175 4.662752 5.386543 5.608214 5.128450 38 H 3.080331 3.664381 4.676178 5.487190 5.469342 39 H 3.507825 3.967618 5.348978 6.073248 5.711466 40 O 5.717587 4.228696 3.694116 2.409752 1.392319 41 C 6.588555 5.093786 4.699569 3.467899 2.372682 42 O 6.455253 5.013315 4.810331 3.775720 2.712386 43 C 7.979302 6.485187 5.993660 4.671604 3.669270 44 H 8.720124 7.226883 6.779424 5.484541 4.486737 45 H 8.239003 6.739633 6.037791 4.652180 3.912561 46 H 8.192559 6.748533 6.384041 5.118198 3.989930 47 H 4.738681 3.423780 2.163905 1.085949 2.137053 48 H 2.829792 2.168054 1.087198 2.148567 3.413680 49 H 1.099992 2.131978 2.876411 4.128099 4.716626 50 H 1.097067 2.172160 2.904002 4.257357 4.951696 6 7 8 9 10 6 C 0.000000 7 C 1.388389 0.000000 8 C 2.362610 1.514640 0.000000 9 C 3.564181 2.454460 1.544548 0.000000 10 C 4.156154 2.788853 2.479834 1.557644 0.000000 11 H 5.159827 3.817074 3.431679 2.159602 1.102225 12 N 4.596332 3.281756 2.842989 2.505072 1.486716 13 C 4.581478 3.498604 2.575744 2.677763 2.493417 14 C 3.326283 2.558714 1.567370 2.530873 2.951027 15 H 3.132915 2.555827 2.184634 3.360370 3.505880 16 H 3.858960 3.381401 2.195847 3.155291 3.865688 17 H 5.252867 4.261004 3.497638 3.765529 3.407587 18 H 5.265424 4.214594 3.014492 2.764056 2.865085 19 C 6.012868 4.676962 4.270000 3.682377 2.445866 20 H 6.487554 5.232740 4.843918 4.523049 3.387758 21 H 6.665038 5.326688 4.677809 3.832533 2.821135 22 H 6.283655 4.921473 4.799322 4.115875 2.641345 23 C 3.804954 2.987521 2.518274 1.505719 2.569112 24 C 3.623584 3.295320 2.872128 2.478662 3.774427 25 C 3.222892 3.282222 2.609499 2.923761 4.398623 26 C 2.272311 2.343706 1.557543 2.652970 3.931141 27 H 3.095277 3.234580 2.223474 3.312183 4.596993 28 O 1.367667 2.290899 2.409410 3.722741 4.717114 29 H 4.183295 4.144316 3.147959 3.277159 4.832410 30 O 3.501539 4.040233 3.764264 4.259613 5.643053 31 C 4.473046 5.127281 4.667831 5.264773 6.727511 32 O 5.047368 5.542683 4.772831 5.336976 6.859805 33 C 5.206625 6.100364 5.913197 6.579336 7.971511 34 H 4.734686 5.809736 5.853922 6.697834 7.979609 35 H 5.658914 6.476366 6.373556 6.845367 8.208999 36 H 6.090438 6.995501 6.689444 7.390387 8.828826 37 H 4.336992 4.165134 3.931463 3.481755 4.651157 38 H 4.613431 3.713380 3.461911 2.238048 2.751916 39 H 4.439445 3.418297 2.179097 1.099701 2.154389 40 O 2.440012 3.699111 4.795410 5.942197 6.442256 41 C 3.053165 4.361490 5.233405 6.581765 7.143470 42 O 3.040268 4.187344 4.901715 6.365489 6.865343 43 C 4.404259 5.762325 6.576149 7.889400 8.550283 44 H 5.122056 6.449813 7.169176 8.568646 9.221138 45 H 4.901243 6.212344 7.196485 8.422688 8.978533 46 H 4.527680 5.915653 6.580361 7.829045 8.660144 47 H 3.365404 3.829228 5.324560 6.084394 5.972179 48 H 3.861464 3.374443 4.755784 4.977403 4.325543 49 H 4.278428 3.137244 3.712714 2.997062 2.182466 50 H 4.544014 3.290693 3.883474 3.501653 2.156941 11 12 13 14 15 11 H 0.000000 12 N 2.125330 0.000000 13 C 3.167887 1.457944 0.000000 14 C 3.890932 2.457048 1.533177 0.000000 15 H 4.534312 2.845703 2.160143 1.094374 0.000000 16 H 4.703046 3.381394 2.153499 1.096298 1.763997 17 H 4.030812 2.073390 1.096489 2.158538 2.372064 18 H 3.245468 2.145916 1.108821 2.186721 3.058948 19 C 2.464646 1.452978 2.428938 3.770523 4.108767 20 H 3.546167 2.094585 2.652206 4.022086 4.172597 21 H 2.484854 2.150175 2.789924 4.230835 4.781365 22 H 2.485989 2.096581 3.370196 4.541437 4.778518 23 C 2.813246 3.862204 4.183398 3.876000 4.625418 24 C 4.136109 4.939776 5.013124 4.348035 5.046498 25 C 4.983218 5.221806 4.899525 3.892543 4.544965 26 C 4.773994 4.376325 3.870415 2.586135 3.080859 27 H 5.414365 4.787079 3.957582 2.637648 3.160866 28 O 5.674258 5.107520 4.734016 3.297774 3.316088 29 H 5.297158 5.551108 5.036183 4.156427 4.955194 30 O 6.257512 6.497578 6.201713 5.038939 5.503666 31 C 7.342806 7.441597 6.926205 5.701214 6.168008 32 O 7.438732 7.427824 6.717034 5.562586 6.131945 33 C 8.611697 8.729463 8.280385 6.979771 7.308554 34 H 8.715268 8.681178 8.278520 6.893176 7.061671 35 H 8.758085 9.118785 8.808639 7.589541 7.965916 36 H 9.467010 9.505661 8.931025 7.618429 7.954350 37 H 4.880540 5.917093 6.076972 5.428661 6.093287 38 H 2.627317 4.196683 4.794339 4.734460 5.451832 39 H 2.426761 2.733532 2.540681 2.684143 3.704041 40 O 7.409941 6.883139 6.921811 5.620406 5.181666 41 C 8.177249 7.355241 7.160224 5.755896 5.193618 42 O 7.944858 6.843345 6.505781 5.105437 4.418536 43 C 9.556838 8.830366 8.599648 7.156082 6.638837 44 H 10.261886 9.356568 9.011268 7.552941 6.959832 45 H 9.956817 9.334000 9.251967 7.867123 7.326252 46 H 9.621808 9.054581 8.769833 7.290554 6.923239 47 H 6.822018 6.453140 7.002200 6.123724 5.606177 48 H 4.972693 4.885506 5.862209 5.503138 5.177342 49 H 2.370358 3.384657 4.553675 4.656747 4.925871 50 H 2.579226 2.534007 3.882407 4.249358 4.266769 16 17 18 19 20 16 H 0.000000 17 H 2.584084 0.000000 18 H 2.388419 1.759858 0.000000 19 C 4.569577 2.595473 2.772218 0.000000 20 H 4.739021 2.340413 3.089895 1.095676 0.000000 21 H 4.863993 3.043934 2.678320 1.108384 1.783409 22 H 5.446506 3.579571 3.785912 1.095712 1.769881 23 C 4.389834 5.270697 4.183512 4.913678 5.855860 24 C 4.646722 6.079705 4.999963 6.113338 6.989268 25 C 3.895452 5.871168 4.895725 6.532611 7.249155 26 C 2.606125 4.709903 4.104414 5.786326 6.329365 27 H 2.199641 4.664493 4.058582 6.144697 6.568131 28 O 3.435635 5.426566 5.213670 6.560318 7.018944 29 H 3.921481 5.986893 4.802080 6.773096 7.468394 30 O 4.996856 7.123275 6.280212 7.851151 8.550182 31 C 5.407699 7.775535 6.905846 8.794783 9.424893 32 O 5.063472 7.514292 6.549814 8.726807 9.301318 33 C 6.726307 9.104119 8.342861 10.114061 10.741425 34 H 6.717447 9.047994 8.483317 10.104853 10.683242 35 H 7.434440 9.701107 8.849228 10.467881 11.176674 36 H 7.229611 9.706781 8.930694 10.883465 11.468231 37 H 5.712430 7.150257 6.035636 7.027726 7.950792 38 H 5.336509 5.861307 4.769033 5.010790 6.042820 39 H 3.018067 3.608940 2.178701 3.693467 4.489245 40 O 6.031203 7.460593 7.666404 8.242975 8.641815 41 C 5.985636 7.559208 7.911389 8.730709 8.994244 42 O 5.273459 6.769607 7.291891 8.189831 8.331895 43 C 7.283524 9.010508 9.298208 10.219311 10.497749 44 H 7.586896 9.316342 9.719148 10.730031 10.913933 45 H 8.104317 9.681164 9.995567 10.689084 10.995957 46 H 7.329260 9.272091 9.362064 10.480675 10.834850 47 H 6.904237 7.489907 7.894623 7.557623 7.971366 48 H 6.512146 6.383423 6.727548 5.702180 6.223012 49 H 5.633987 5.373020 5.039631 4.053386 4.969552 50 H 5.330193 4.406764 4.611540 2.987344 3.667697 21 22 23 24 25 21 H 0.000000 22 H 1.780524 0.000000 23 C 4.980403 5.134986 0.000000 24 C 6.201827 6.396744 1.334665 0.000000 25 C 6.673136 7.003196 2.487282 1.504333 0.000000 26 C 6.102627 6.346378 2.988093 2.595108 1.563615 27 H 6.391002 6.846464 3.830963 3.428075 2.166244 28 O 7.064655 7.008463 3.932377 3.425988 2.484430 29 H 6.757555 7.353876 2.968283 2.127731 1.098728 30 O 8.059535 8.259770 3.617159 2.383271 1.440580 31 C 8.946676 9.309815 4.763018 3.542565 2.359593 32 O 8.780941 9.359875 5.045175 3.962627 2.647500 33 C 10.331231 10.564503 5.955765 4.674081 3.691537 34 H 10.436635 10.514506 6.163360 4.952678 3.971887 35 H 10.653560 10.837255 5.997437 4.672164 4.004535 36 H 11.061573 11.401244 6.846148 5.575372 4.488319 37 H 7.079107 7.219815 2.118306 1.086949 2.207166 38 H 5.005275 5.037835 1.088807 2.104952 3.478796 39 H 3.562063 4.318799 2.126182 2.965242 3.230003 40 O 8.989600 8.383236 5.894669 5.429730 4.979004 41 C 9.490510 8.994133 6.737213 6.239145 5.498113 42 O 8.969068 8.544142 6.784533 6.424843 5.579885 43 C 10.954920 10.478147 7.888997 7.216093 6.415983 44 H 11.481743 11.047624 8.697361 8.046871 7.129190 45 H 11.464672 10.844966 8.325184 7.682520 7.053343 46 H 11.131082 10.777711 7.685744 6.855384 5.990255 47 H 8.436998 7.368381 6.066359 6.081491 6.214487 48 H 6.570923 5.271729 5.083857 5.623628 6.196182 49 H 4.541197 3.652197 2.953423 3.990334 5.015394 50 H 3.805753 2.471380 4.128475 5.212487 5.913632 26 27 28 29 30 26 C 0.000000 27 H 1.089065 0.000000 28 O 1.456261 2.031786 0.000000 29 H 2.145670 2.255547 3.294130 0.000000 30 O 2.471455 2.956935 2.644183 2.059542 0.000000 31 C 3.184730 3.221442 3.342147 2.414555 1.354099 32 O 3.311308 2.984926 3.797455 2.207680 2.258404 33 C 4.436754 4.531041 4.183869 3.894510 2.358048 34 H 4.420526 4.590937 3.811701 4.402333 2.622009 35 H 5.004260 5.261062 4.809038 4.253073 2.627866 36 H 5.159263 5.050395 4.960453 4.485488 3.286620 37 H 3.525640 4.328228 4.154210 2.723151 2.519128 38 H 4.063080 4.918675 4.912989 3.915932 4.467458 39 H 3.052850 3.398659 4.348087 3.208178 4.662464 40 O 4.349004 4.985002 2.967984 5.970839 4.544936 41 C 4.647417 5.007884 3.197783 6.357881 5.052571 42 O 4.448507 4.639186 3.113028 6.342506 5.385808 43 C 5.782909 6.066197 4.346253 7.226993 5.674821 44 H 6.369405 6.497920 4.964502 7.858221 6.437337 45 H 6.511592 6.918328 5.068266 7.939623 6.272607 46 H 5.577171 5.828582 4.220424 6.742078 5.063101 47 H 5.598970 6.459702 4.586818 7.285066 6.159475 48 H 5.639102 6.588693 5.207251 7.176832 6.632410 49 H 4.862103 5.811469 5.215957 5.744860 5.897018 50 H 5.306574 6.098198 5.579394 6.592662 6.897988 31 32 33 34 35 31 C 0.000000 32 O 1.211629 0.000000 33 C 1.509661 2.428647 0.000000 34 H 2.142030 3.128751 1.095041 0.000000 35 H 2.148243 3.130757 1.095048 1.762724 0.000000 36 H 2.137470 2.587308 1.090180 1.792280 1.791551 37 H 3.634076 4.215904 4.528032 4.888111 4.274502 38 H 5.645771 5.981061 6.750022 6.974229 6.651737 39 H 5.470573 5.306535 6.893861 7.144746 7.201282 40 O 5.274338 6.129185 5.324160 4.447622 5.711540 41 C 5.493572 6.193575 5.496092 4.554142 6.091539 42 O 5.770686 6.264724 6.006042 5.166102 6.728291 43 C 5.890736 6.663472 5.503902 4.441915 6.060275 44 H 6.505812 7.148282 6.123442 5.083572 6.785917 45 H 6.606143 7.482287 6.123050 5.043212 6.525608 46 H 5.131276 5.951623 4.561529 3.478541 5.105276 47 H 7.220896 8.071136 7.465168 6.723216 7.639793 48 H 7.883004 8.572372 8.501535 8.015843 8.606435 49 H 7.190429 7.658034 8.160522 8.049171 8.175585 50 H 8.104717 8.452886 9.139121 8.930512 9.325713 36 37 38 39 40 36 H 0.000000 37 H 5.455784 0.000000 38 H 7.669701 2.454272 0.000000 39 H 7.596010 3.936405 2.771795 0.000000 40 O 6.161329 5.789320 6.569611 6.842773 0.000000 41 C 6.147589 6.697156 7.532499 7.365437 1.374953 42 O 6.582139 7.048160 7.645401 7.062294 2.277386 43 C 6.016880 7.516783 8.670938 8.648798 2.360979 44 H 6.488930 8.413606 9.530947 9.265766 3.287108 45 H 6.699894 7.893395 9.010009 9.262593 2.549177 46 H 5.027271 7.057043 8.485071 8.535062 2.709890 47 H 8.426516 6.428403 6.394706 7.146492 2.602942 48 H 9.521212 6.073630 5.114853 6.036833 4.550530 49 H 9.159759 4.489745 2.615425 3.910902 6.029305 50 H 10.086510 5.921213 4.049238 4.290881 6.333818 41 42 43 44 45 41 C 0.000000 42 O 1.203987 0.000000 43 C 1.509660 2.425309 0.000000 44 H 2.135152 2.591302 1.090281 0.000000 45 H 2.154559 3.183610 1.094045 1.794877 0.000000 46 H 2.140580 3.061374 1.095914 1.784398 1.764942 47 H 3.643318 4.115949 4.616356 5.427372 4.352731 48 H 5.587196 5.731989 6.812897 7.601041 6.728395 49 H 7.057018 7.091187 8.355576 9.186035 8.526689 50 H 7.151648 6.937525 8.575552 9.264568 8.788585 46 47 48 49 50 46 H 0.000000 47 H 5.169283 0.000000 48 H 7.254196 2.483699 0.000000 49 H 8.494207 4.918664 2.922702 0.000000 50 H 8.900183 5.026319 2.836224 1.758436 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.922974 -0.969052 1.392457 2 6 0 1.555211 -1.498568 1.016889 3 6 0 0.950519 -2.624859 1.606057 4 6 0 -0.391574 -2.922166 1.358714 5 6 0 -1.191303 -2.079246 0.574731 6 6 0 -0.594253 -0.959859 0.010827 7 6 0 0.769045 -0.744006 0.160660 8 6 0 1.148632 0.522352 -0.578520 9 6 0 2.178451 1.260269 0.304985 10 6 0 3.344634 0.255261 0.542112 11 1 0 4.137633 0.794769 1.085237 12 7 0 3.881260 -0.242685 -0.751877 13 6 0 3.325228 0.377975 -1.948208 14 6 0 1.800117 0.222761 -1.972242 15 1 0 1.542141 -0.796808 -2.274866 16 1 0 1.387288 0.900871 -2.728289 17 1 0 3.753691 -0.133292 -2.818446 18 1 0 3.612298 1.444054 -2.050925 19 6 0 5.332635 -0.309424 -0.766034 20 1 0 5.670495 -0.828816 -1.669687 21 1 0 5.820833 0.685297 -0.739414 22 1 0 5.688266 -0.879672 0.099374 23 6 0 1.544965 1.772648 1.571220 24 6 0 0.274169 2.179692 1.598096 25 6 0 -0.574249 2.244270 0.357517 26 6 0 -0.263045 1.163162 -0.728416 27 1 0 -0.428437 1.608783 -1.708278 28 8 0 -1.215931 0.064880 -0.647915 29 1 0 -0.414443 3.217292 -0.127140 30 8 0 -1.956314 2.178063 0.758496 31 6 0 -2.807133 2.927460 0.018161 32 8 0 -2.442891 3.650966 -0.882902 33 6 0 -4.230682 2.736406 0.483008 34 1 0 -4.505555 1.679607 0.400939 35 1 0 -4.322555 3.013770 1.538356 36 1 0 -4.898044 3.347383 -0.125126 37 1 0 -0.183500 2.563447 2.506243 38 1 0 2.152081 1.810126 2.474275 39 1 0 2.596574 2.116197 -0.244474 40 8 0 -2.560763 -2.319063 0.499765 41 6 0 -3.117684 -2.504164 -0.743647 42 8 0 -2.480854 -2.551323 -1.764337 43 6 0 -4.615624 -2.642709 -0.616936 44 1 0 -5.029332 -2.977629 -1.568455 45 1 0 -4.872345 -3.345451 0.181301 46 1 0 -5.050772 -1.672450 -0.351852 47 1 0 -0.860658 -3.791206 1.810394 48 1 0 1.520486 -3.261784 2.277968 49 1 0 2.905527 -0.694367 2.457458 50 1 0 3.697330 -1.738727 1.285086 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2700936 0.1703820 0.1276870 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2672.8767585581 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 3.11D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006344 0.001313 -0.001379 Ang= 0.76 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) = -1244.93442135 A.U. after 13 cycles NFock= 13 Conv=0.58D-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 -0.000508289 -0.000184439 -0.000998818 2 6 0.000776663 -0.000283302 0.001341326 3 6 -0.000852192 -0.000203918 -0.000141406 4 6 -0.001622748 0.000008219 0.000839007 5 6 0.001891912 -0.000305444 -0.001559829 6 6 -0.001522810 -0.000076174 -0.001242193 7 6 0.000515360 0.001572527 0.000851600 8 6 -0.001325834 -0.001361464 -0.000347133 9 6 0.000298570 -0.000806406 -0.000419496 10 6 -0.000564929 -0.002557098 0.000588141 11 1 -0.000232405 0.000309597 0.000032319 12 7 -0.000207232 0.001261570 -0.000473759 13 6 0.001427895 -0.000039444 -0.000602982 14 6 0.000798008 0.000861857 0.000515740 15 1 -0.000327020 0.000081569 0.000276354 16 1 -0.000349370 -0.000250267 -0.000222507 17 1 -0.000137212 0.000109784 0.000028070 18 1 -0.000250398 0.000162663 0.000112451 19 6 0.000211319 0.000199847 0.000903479 20 1 0.000048140 -0.000055042 -0.000132736 21 1 -0.000086748 0.000025091 -0.000097278 22 1 0.000008872 -0.000145045 -0.000104130 23 6 0.000714410 0.000751991 -0.000530064 24 6 0.000652173 -0.001247638 0.000525956 25 6 0.001811453 -0.001490187 -0.004704636 26 6 0.001383958 0.003081831 -0.000172469 27 1 -0.000960892 -0.000723135 -0.000006935 28 8 0.001363029 -0.001582317 0.001138499 29 1 0.001496619 0.000504138 0.001271968 30 8 -0.001277373 -0.000349517 -0.001597675 31 6 -0.000370212 0.001047374 0.000806235 32 8 -0.002295500 0.000219943 0.003820683 33 6 0.000005725 -0.000429974 -0.000586970 34 1 -0.000379024 -0.000077057 -0.000031585 35 1 -0.000256052 0.000088540 -0.000010599 36 1 0.000048283 0.000170382 0.000154070 37 1 0.000127402 0.000190371 -0.000216704 38 1 -0.000224545 0.000387199 0.000057290 39 1 -0.000036865 0.000475004 0.000085214 40 8 -0.000683633 0.000479670 0.001428341 41 6 0.001753559 -0.000685516 -0.000113275 42 8 -0.000798073 0.000069905 0.000075614 43 6 -0.000102791 0.000422893 -0.000684878 44 1 -0.000085656 0.000015314 0.000105147 45 1 -0.000120954 -0.000196460 0.000006357 46 1 -0.000026502 -0.000065812 0.000096995 47 1 0.000139926 0.000093866 -0.000252042 48 1 -0.000127920 -0.000033695 -0.000135755 49 1 -0.000020186 0.000224671 -0.000014998 50 1 0.000280088 0.000333534 0.000339995 ------------------------------------------------------------------- Cartesian Forces: Max 0.004704636 RMS 0.000932059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012134030 RMS 0.000934566 Search for a local minimum. Step number 15 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 15 DE= -3.15D-04 DEPred=-1.10D-03 R= 2.87D-01 Trust test= 2.87D-01 RLast= 3.74D-01 DXMaxT set to 6.17D-01 ITU= 0 1 0 -1 1 1 1 0 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00108 0.00411 0.00533 0.00570 0.00634 Eigenvalues --- 0.00759 0.00951 0.00995 0.01064 0.01278 Eigenvalues --- 0.01308 0.01547 0.01783 0.01869 0.01947 Eigenvalues --- 0.02263 0.02284 0.02330 0.02592 0.02654 Eigenvalues --- 0.02787 0.02799 0.02831 0.02891 0.03057 Eigenvalues --- 0.03512 0.03728 0.03822 0.04069 0.04249 Eigenvalues --- 0.04546 0.04641 0.04797 0.04822 0.04981 Eigenvalues --- 0.05142 0.05346 0.05510 0.05734 0.05776 Eigenvalues --- 0.06235 0.06577 0.07094 0.07168 0.07232 Eigenvalues --- 0.07312 0.07362 0.07426 0.07472 0.07557 Eigenvalues --- 0.08218 0.08308 0.08558 0.09125 0.09255 Eigenvalues --- 0.09368 0.09466 0.10193 0.11111 0.12811 Eigenvalues --- 0.14867 0.15461 0.15780 0.15970 0.15988 Eigenvalues --- 0.15994 0.15999 0.16000 0.16003 0.16015 Eigenvalues --- 0.16033 0.16047 0.16083 0.16601 0.16677 Eigenvalues --- 0.16808 0.16972 0.18864 0.19762 0.20947 Eigenvalues --- 0.21848 0.22488 0.23895 0.24230 0.24372 Eigenvalues --- 0.24611 0.24928 0.24975 0.25062 0.25210 Eigenvalues --- 0.25730 0.26189 0.26702 0.26902 0.26978 Eigenvalues --- 0.28119 0.28876 0.29887 0.30490 0.30796 Eigenvalues --- 0.30834 0.31029 0.31424 0.31775 0.31830 Eigenvalues --- 0.31913 0.31973 0.31985 0.32040 0.32050 Eigenvalues --- 0.32071 0.32078 0.32098 0.32120 0.32129 Eigenvalues --- 0.32165 0.32189 0.32195 0.32213 0.32238 Eigenvalues --- 0.32660 0.33257 0.33276 0.33360 0.33546 Eigenvalues --- 0.34749 0.36154 0.36443 0.37680 0.40439 Eigenvalues --- 0.43649 0.45897 0.47365 0.50356 0.51348 Eigenvalues --- 0.52118 0.53927 0.54153 0.54983 0.56191 Eigenvalues --- 0.57647 0.63489 0.99733 1.00323 RFO step: Lambda=-1.24640198D-03 EMin= 1.07961359D-03 Quartic linear search produced a step of -0.40433. Iteration 1 RMS(Cart)= 0.09481191 RMS(Int)= 0.01674714 Iteration 2 RMS(Cart)= 0.06091247 RMS(Int)= 0.00309775 Iteration 3 RMS(Cart)= 0.00438956 RMS(Int)= 0.00006947 Iteration 4 RMS(Cart)= 0.00002329 RMS(Int)= 0.00006865 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86106 0.00050 -0.00053 0.00025 -0.00022 2.86084 R2 2.92745 -0.00022 -0.00160 0.00218 0.00062 2.92806 R3 2.07868 0.00018 -0.00089 0.00101 0.00012 2.07881 R4 2.07316 -0.00026 0.00042 -0.00034 0.00008 2.07324 R5 2.65996 -0.00122 0.00135 -0.00112 0.00023 2.66019 R6 2.61886 -0.00035 0.00173 -0.00299 -0.00128 2.61757 R7 2.63939 -0.00035 0.00170 -0.00243 -0.00071 2.63868 R8 2.05451 -0.00005 0.00005 0.00010 0.00015 2.05466 R9 2.64879 -0.00167 0.00331 -0.00285 0.00049 2.64928 R10 2.05215 -0.00003 -0.00033 0.00044 0.00011 2.05226 R11 2.62358 0.00053 0.00141 -0.00196 -0.00055 2.62303 R12 2.63110 0.00090 -0.00515 0.00529 0.00014 2.63124 R13 2.62367 -0.00101 0.00133 -0.00103 0.00035 2.62402 R14 2.58452 -0.00098 0.00286 -0.00097 0.00200 2.58651 R15 2.86226 0.00002 0.00154 -0.00144 0.00000 2.86225 R16 2.91877 0.00028 -0.00068 -0.00151 -0.00227 2.91650 R17 2.96190 -0.00089 0.00357 -0.00323 0.00035 2.96225 R18 2.94333 0.00006 -0.00077 -0.00233 -0.00328 2.94005 R19 2.94352 -0.00019 -0.00051 0.00033 -0.00016 2.94336 R20 2.84540 0.00065 -0.00087 0.00022 -0.00055 2.84484 R21 2.07813 -0.00001 -0.00124 0.00117 -0.00007 2.07806 R22 2.08290 0.00008 -0.00093 0.00096 0.00003 2.08293 R23 2.80949 -0.00161 0.00571 -0.00480 0.00091 2.81040 R24 2.75511 -0.00073 0.00331 -0.00237 0.00091 2.75602 R25 2.74573 -0.00051 0.00297 -0.00283 0.00015 2.74588 R26 2.89728 0.00027 -0.00088 0.00081 -0.00007 2.89722 R27 2.07206 -0.00008 -0.00019 0.00025 0.00006 2.07212 R28 2.09537 0.00020 -0.00112 0.00100 -0.00012 2.09525 R29 2.06807 -0.00005 -0.00032 0.00033 0.00002 2.06808 R30 2.07170 0.00025 -0.00022 0.00017 -0.00005 2.07165 R31 2.07053 0.00004 -0.00026 0.00037 0.00011 2.07064 R32 2.09454 0.00013 -0.00068 0.00075 0.00007 2.09462 R33 2.07060 0.00003 -0.00014 0.00015 0.00002 2.07061 R34 2.52215 -0.00008 0.00048 -0.00082 -0.00024 2.52191 R35 2.05755 -0.00003 -0.00023 0.00049 0.00026 2.05781 R36 2.84278 0.00038 -0.00234 -0.00049 -0.00282 2.83995 R37 2.05404 0.00020 0.00056 -0.00025 0.00031 2.05435 R38 2.95480 -0.00074 0.00358 0.00363 0.00713 2.96193 R39 2.07629 -0.00168 -0.00179 0.00107 -0.00071 2.07558 R40 2.72230 0.00178 -0.00407 0.00470 0.00064 2.72294 R41 2.05803 0.00111 0.00203 -0.00300 -0.00096 2.05707 R42 2.75194 0.00133 -0.00515 0.00542 0.00027 2.75220 R43 2.55888 0.00508 0.00614 -0.00701 -0.00087 2.55801 R44 2.28965 0.00093 -0.00102 0.00204 0.00102 2.29067 R45 2.85285 -0.00066 -0.00042 -0.00028 -0.00070 2.85215 R46 2.06933 -0.00021 -0.00001 0.00003 0.00002 2.06935 R47 2.06934 -0.00005 0.00006 -0.00002 0.00003 2.06937 R48 2.06014 0.00007 -0.00081 0.00095 0.00013 2.06027 R49 2.59829 -0.00043 -0.00254 0.00306 0.00052 2.59881 R50 2.27521 0.00034 -0.00016 -0.00006 -0.00022 2.27499 R51 2.85284 -0.00040 0.00016 -0.00003 0.00014 2.85298 R52 2.06033 0.00009 -0.00049 0.00076 0.00027 2.06060 R53 2.06745 -0.00015 0.00022 -0.00091 -0.00069 2.06676 R54 2.07098 -0.00004 -0.00016 0.00086 0.00070 2.07167 A1 1.96724 0.00002 -0.00012 -0.00067 -0.00076 1.96648 A2 1.88933 0.00001 0.00197 -0.00020 0.00176 1.89109 A3 1.94767 -0.00025 0.00090 -0.00232 -0.00140 1.94627 A4 1.91603 0.00010 0.00091 -0.00083 0.00009 1.91612 A5 1.88454 0.00017 -0.00447 0.00434 -0.00014 1.88440 A6 1.85579 -0.00005 0.00087 -0.00034 0.00053 1.85632 A7 2.17016 -0.00004 -0.00040 0.00182 0.00144 2.17160 A8 2.06613 0.00000 0.00154 -0.00177 -0.00023 2.06590 A9 2.03820 0.00006 -0.00117 0.00078 -0.00044 2.03777 A10 2.10482 0.00014 -0.00085 0.00080 -0.00005 2.10477 A11 2.09697 -0.00025 0.00224 -0.00219 0.00005 2.09702 A12 2.08116 0.00012 -0.00143 0.00146 0.00003 2.08119 A13 2.11681 0.00002 0.00160 -0.00089 0.00073 2.11754 A14 2.10802 -0.00028 0.00113 -0.00143 -0.00031 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0.05293 1.78918 D132 1.75877 0.00032 -0.00244 0.06540 0.06294 1.82171 D133 -0.44645 0.00064 0.00444 0.04976 0.05424 -0.39221 D134 -2.44516 0.00038 0.00272 0.05567 0.05823 -2.38693 D135 -2.49180 -0.00031 -0.00643 0.07679 0.07038 -2.42142 D136 1.58617 0.00002 0.00045 0.06114 0.06168 1.64784 D137 -0.41255 -0.00024 -0.00127 0.06706 0.06568 -0.34687 D138 2.51546 0.00186 0.05816 0.29657 0.35497 2.87043 D139 -1.54497 0.00171 0.05893 0.29655 0.35522 -1.18974 D140 0.47074 0.00139 0.05279 0.30419 0.35699 0.82773 D141 0.39287 0.00032 0.01118 0.01475 0.02586 0.41873 D142 -1.76227 -0.00004 0.00804 0.01714 0.02550 -1.73677 D143 2.48781 -0.00023 0.00970 0.01988 0.02966 2.51748 D144 -0.05296 0.00163 0.02926 -0.02515 0.00405 -0.04891 D145 3.09704 0.00107 0.01859 -0.01678 0.00187 3.09891 D146 -1.02896 0.00017 0.00694 -0.01852 -0.01155 -1.04051 D147 1.02514 0.00039 0.00261 -0.01336 -0.01074 1.01440 D148 -3.14152 0.00028 0.00459 -0.01354 -0.00893 3.13274 D149 2.12133 -0.00046 -0.00398 -0.00981 -0.01381 2.10752 D150 -2.10776 -0.00025 -0.00832 -0.00465 -0.01300 -2.12075 D151 0.00877 -0.00036 -0.00633 -0.00483 -0.01119 -0.00242 D152 0.08122 -0.00045 0.02198 -0.01916 0.00285 0.08407 D153 -3.06629 0.00014 0.00973 -0.00131 0.00839 -3.05790 D154 -2.95332 -0.00035 0.01844 0.02134 0.03977 -2.91355 D155 -0.82450 -0.00043 0.02050 0.02404 0.04454 -0.77997 D156 1.23810 -0.00031 0.01583 0.03102 0.04684 1.28494 D157 0.18218 0.00027 0.00572 0.03975 0.04548 0.22766 D158 2.31099 0.00019 0.00779 0.04244 0.05024 2.36123 D159 -1.90959 0.00031 0.00311 0.04942 0.05254 -1.85705 Item Value Threshold Converged? Maximum Force 0.012134 0.000450 NO RMS Force 0.000935 0.000300 NO Maximum Displacement 1.018181 0.001800 NO RMS Displacement 0.150335 0.001200 NO Predicted change in Energy=-1.167205D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063903 -0.015443 -0.081437 2 6 0 0.059002 -0.065708 1.431610 3 6 0 1.217029 -0.129006 2.229490 4 6 0 1.135633 0.031310 3.614198 5 6 0 -0.082892 0.321067 4.244016 6 6 0 -1.218805 0.400627 3.450263 7 6 0 -1.144133 0.120116 2.092372 8 6 0 -2.527022 0.253815 1.489156 9 6 0 -2.349774 0.905022 0.101200 10 6 0 -1.363820 -0.010515 -0.683453 11 1 0 -1.301566 0.379191 -1.712619 12 7 0 -1.858475 -1.412726 -0.713093 13 6 0 -3.183028 -1.628138 -0.141987 14 6 0 -3.228015 -1.136722 1.309567 15 1 0 -2.737951 -1.869793 1.957730 16 1 0 -4.274748 -1.069120 1.628297 17 1 0 -3.384512 -2.705750 -0.164546 18 1 0 -3.988549 -1.156481 -0.740333 19 6 0 -1.691878 -2.036036 -2.015054 20 1 0 -1.918701 -3.105768 -1.945329 21 1 0 -2.340333 -1.598590 -2.800390 22 1 0 -0.652055 -1.936446 -2.345891 23 6 0 -1.894189 2.335133 0.217547 24 6 0 -2.254531 3.104626 1.246637 25 6 0 -3.207145 2.640930 2.312488 26 6 0 -3.205529 1.100872 2.603900 27 1 0 -4.228671 0.795708 2.816047 28 8 0 -2.466854 0.817810 3.826743 29 1 0 -4.233233 2.884227 2.005371 30 8 0 -2.909590 3.402832 3.498747 31 6 0 -3.861741 3.367063 4.460240 32 8 0 -4.916879 2.784973 4.329047 33 6 0 -3.424461 4.145765 5.676943 34 1 0 -2.498855 3.714499 6.072418 35 1 0 -3.208612 5.184217 5.404554 36 1 0 -4.208379 4.111371 6.433867 37 1 0 -1.936530 4.141559 1.320519 38 1 0 -1.261744 2.739536 -0.571298 39 1 0 -3.305640 0.890881 -0.442286 40 8 0 -0.086103 0.639494 5.599507 41 6 0 -0.864293 -0.120244 6.441217 42 8 0 -1.477900 -1.095095 6.091273 43 6 0 -0.821290 0.455252 7.836297 44 1 0 -1.240218 -0.266880 8.537759 45 1 0 0.202372 0.717409 8.118307 46 1 0 -1.417117 1.374931 7.868182 47 1 0 2.026999 -0.018884 4.232548 48 1 0 2.189714 -0.283866 1.768975 49 1 0 0.603857 0.889836 -0.396154 50 1 0 0.609172 -0.865312 -0.510449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513889 0.000000 3 C 2.585146 1.407710 0.000000 4 C 3.848182 2.435618 1.396332 0.000000 5 C 4.341005 2.842421 2.439401 1.401939 0.000000 6 C 3.780391 2.434177 2.775624 2.388859 1.388046 7 C 2.490616 1.385161 2.378224 2.742476 2.407527 8 C 3.041735 2.606325 3.835696 4.240325 3.683415 9 C 2.589681 2.917963 4.280294 5.025195 4.758433 10 C 1.549465 2.549698 3.893592 4.971802 5.102027 11 H 2.163561 3.454744 4.705508 5.868214 6.080300 12 N 2.459050 3.176622 4.445836 5.456681 5.543615 13 C 3.625880 3.927869 5.218410 5.959323 5.713779 14 C 3.745514 3.459255 4.649750 5.071198 4.541799 15 H 3.930292 3.369639 4.329672 4.621983 4.132349 16 H 4.780933 4.452742 5.604005 5.867450 5.132862 17 H 4.374497 4.623346 5.791822 6.496316 6.284723 18 H 4.261276 4.721206 6.080592 6.828618 6.502387 19 C 3.302188 4.339040 5.487683 6.630024 6.879007 20 H 4.117635 4.955501 6.010244 7.076620 7.308994 21 H 3.959723 5.100623 6.333577 7.475683 7.642302 22 H 3.054603 4.274901 5.262550 6.526144 6.989076 23 C 3.073877 3.324597 4.449671 5.101437 4.852805 24 C 4.107766 3.929080 4.845008 5.152070 4.631253 25 C 4.846333 4.332384 5.220416 5.231088 4.344367 26 C 4.375657 3.659554 4.605627 4.583705 3.612332 27 H 5.242096 4.587248 5.554710 5.476962 4.410427 28 O 4.730001 3.591270 4.125370 3.693463 2.470657 29 H 5.588222 5.239714 6.231786 6.289052 5.367183 30 O 5.774424 5.011623 5.577981 5.267287 4.247696 31 C 6.890489 6.027332 6.556877 6.067683 4.858451 32 O 7.218233 6.425023 7.108041 6.687793 5.426371 33 C 7.914750 6.920540 7.190412 6.479052 5.277090 34 H 7.638725 6.509201 6.583952 5.728720 4.549211 35 H 8.236620 7.350054 7.609052 6.973542 5.896372 36 H 8.816585 7.789808 8.068001 7.290809 6.015106 37 H 4.821605 4.657852 5.385990 5.620792 5.155480 38 H 3.096322 3.691260 4.713518 5.531751 5.515970 39 H 3.507913 3.968295 5.350990 6.076087 5.715963 40 O 5.720539 4.229625 3.694016 2.409145 1.392394 41 C 6.589199 5.094272 4.697939 3.466225 2.373402 42 O 6.453305 5.013398 4.807217 3.772962 2.713654 43 C 7.980954 6.485856 5.994363 4.672837 3.669840 44 H 8.720922 7.226742 6.771361 5.474947 4.485679 45 H 8.233592 6.733925 6.035239 4.650667 3.904945 46 H 8.205060 6.758982 6.402765 5.139867 4.003170 47 H 4.739644 3.423516 2.163428 1.086007 2.137133 48 H 2.831104 2.168258 1.087277 2.148317 3.414162 49 H 1.100058 2.133226 2.882365 4.135550 4.725072 50 H 1.097109 2.171094 2.901535 4.253682 4.948878 6 7 8 9 10 6 C 0.000000 7 C 1.388572 0.000000 8 C 2.361976 1.514638 0.000000 9 C 3.570677 2.456504 1.543344 0.000000 10 C 4.156643 2.787567 2.478536 1.557560 0.000000 11 H 5.163590 3.817049 3.430573 2.159902 1.102239 12 N 4.585953 3.275747 2.841516 2.505275 1.487197 13 C 4.569281 3.493686 2.575406 2.677751 2.493873 14 C 3.314053 2.556363 1.567557 2.529857 2.952235 15 H 3.112920 2.553061 2.184894 3.361099 3.510127 16 H 3.849482 3.380888 2.196375 3.151951 3.865014 17 H 5.235142 4.254233 3.497005 3.765499 3.408335 18 H 5.259008 4.212436 3.015894 2.764698 2.864554 19 C 6.002568 4.671185 4.268533 3.682551 2.446124 20 H 6.472796 5.225831 4.842782 4.523333 3.388335 21 H 6.657729 5.322026 4.676159 3.832413 2.820812 22 H 6.275231 4.916275 4.797951 4.116363 2.641878 23 C 3.827390 2.997308 2.519792 1.505426 2.568103 24 C 3.638723 3.294776 2.874055 2.481804 3.771302 25 C 3.204214 3.264808 2.615103 2.939091 4.404960 26 C 2.270186 2.339422 1.555805 2.652203 3.928583 27 H 3.101228 3.239523 2.224836 3.303422 4.593894 28 O 1.368724 2.290068 2.405416 3.728403 4.716426 29 H 4.164464 4.146133 3.177531 3.330246 4.882913 30 O 3.445916 3.983836 3.755146 4.253913 5.615259 31 C 4.099378 4.851273 4.505677 5.229619 6.641175 32 O 4.486995 5.132036 4.492567 5.291402 6.750121 33 C 4.883552 5.852768 5.787074 6.538063 7.872454 34 H 4.415424 5.531332 5.743119 6.600821 7.797809 35 H 5.537266 6.393571 6.332754 6.868382 8.212937 36 H 5.622194 6.645924 6.492909 7.337422 8.702741 37 H 4.364117 4.170810 3.935947 3.483199 4.645817 38 H 4.652450 3.737690 3.467738 2.236404 2.754229 39 H 4.443779 3.419164 2.177744 1.099663 2.154377 40 O 2.441171 3.699889 4.796021 5.951982 6.444428 41 C 3.056598 4.364463 5.237126 6.591938 7.143003 42 O 3.046185 4.192773 4.909143 6.375077 6.861941 43 C 4.404350 5.762745 6.575432 7.897486 8.549703 44 H 5.131144 6.457710 7.183995 8.589529 9.225603 45 H 4.889859 6.203364 7.184021 8.415620 8.969605 46 H 4.528422 5.916846 6.571207 7.836880 8.663300 47 H 3.364996 3.828284 5.323502 6.089153 5.972001 48 H 3.861769 3.373770 4.755523 4.980149 4.326284 49 H 4.284431 3.136989 3.709626 2.995251 2.182871 50 H 4.542174 3.289350 3.884145 3.501936 2.157152 11 12 13 14 15 11 H 0.000000 12 N 2.126069 0.000000 13 C 3.167989 1.458425 0.000000 14 C 3.891376 2.458245 1.533142 0.000000 15 H 4.537906 2.848803 2.159931 1.094382 0.000000 16 H 4.700973 3.382092 2.153663 1.096271 1.763902 17 H 4.031384 2.074031 1.096519 2.158553 2.370848 18 H 3.243996 2.145604 1.108757 2.186525 3.058162 19 C 2.465185 1.453057 2.428639 3.771152 4.111559 20 H 3.546823 2.094857 2.652161 4.023157 4.175245 21 H 2.484734 2.150242 2.788926 4.230017 4.782400 22 H 2.486980 2.096607 3.370173 4.542852 4.782944 23 C 2.811130 3.861840 4.183047 3.876257 4.628344 24 C 4.134408 4.940027 5.018907 4.352086 5.048187 25 C 4.994816 5.234995 4.924426 3.908572 4.548914 26 C 4.772655 4.374376 3.871421 2.585078 3.075876 27 H 5.408350 4.790598 3.964639 2.646711 3.172358 28 O 5.677572 5.094657 4.716608 3.276544 3.284801 29 H 5.356616 5.611891 5.106419 4.202694 4.983859 30 O 6.235903 6.483366 6.216138 5.049896 5.495886 31 C 7.320250 7.322760 6.825919 5.532849 5.911863 32 O 7.440431 7.238624 6.517050 5.229647 5.660188 33 C 8.561506 8.612879 8.200987 6.856911 7.105687 34 H 8.553630 8.528873 8.223788 6.837453 6.940616 35 H 8.796548 9.097699 8.784814 7.531505 7.865188 36 H 9.420401 9.333634 8.788354 7.400138 7.613954 37 H 4.874271 5.915382 6.081289 5.433995 6.097923 38 H 2.622103 4.197317 4.790846 4.735952 5.460868 39 H 2.427321 2.733903 2.539817 2.680707 3.701847 40 O 7.417027 6.870358 6.906363 5.606259 5.156681 41 C 8.180812 7.337783 7.140648 5.740579 5.164608 42 O 7.943887 6.822398 6.484221 5.092087 4.390223 43 C 9.561289 8.812330 8.577374 7.136170 6.605829 44 H 10.270902 9.342027 8.998085 7.546835 6.936088 45 H 9.951046 9.315481 9.230113 7.846292 7.300125 46 H 9.633100 9.033499 8.734969 7.252806 6.870683 47 H 6.825161 6.441977 6.990754 6.116253 5.595124 48 H 4.974955 4.880863 5.858771 5.503654 5.180026 49 H 2.371597 3.386048 4.554700 4.658290 4.931937 50 H 2.577774 2.535746 3.885672 4.255599 4.278331 16 17 18 19 20 16 H 0.000000 17 H 2.585607 0.000000 18 H 2.387457 1.759723 0.000000 19 C 4.569481 2.595748 2.770059 0.000000 20 H 4.740222 2.340899 3.088043 1.095735 0.000000 21 H 4.861643 3.043647 2.675054 1.108424 1.783392 22 H 5.447048 3.580002 3.783960 1.095721 1.769790 23 C 4.387051 5.270442 4.182731 4.912490 5.855086 24 C 4.652644 6.085126 5.011177 6.114051 6.990738 25 C 3.920761 5.895265 4.934637 6.549632 7.267299 26 C 2.608428 4.710276 4.110067 5.784987 6.328288 27 H 2.211437 4.675120 4.064054 6.147653 6.574814 28 O 3.414989 5.402589 5.203034 6.547643 7.000840 29 H 3.971506 6.056130 4.891429 6.843340 7.539571 30 O 5.035930 7.138630 6.318329 7.840033 8.542933 31 C 5.279222 7.648231 6.893800 8.708112 9.311512 32 O 4.749780 7.258689 6.488102 8.595952 9.113600 33 C 6.656541 9.003768 8.343466 10.019148 10.627844 34 H 6.766610 8.994649 8.506421 9.956258 10.542149 35 H 7.382478 9.659058 8.864106 10.463419 11.153856 36 H 7.066498 9.523180 8.903242 10.747449 11.293390 37 H 5.719543 7.154559 6.043767 7.024855 7.949203 38 H 5.331255 5.858560 4.758464 5.007548 6.040458 39 H 3.011328 3.608201 2.178735 3.693870 4.489537 40 O 6.019520 7.436025 7.658210 8.229126 8.620322 41 C 5.974593 7.528111 7.899963 8.709976 8.964334 42 O 5.266990 6.735328 7.278596 8.163559 8.296028 43 C 7.265628 8.976388 9.283738 10.198705 10.467349 44 H 7.588980 9.288498 9.717391 10.709612 10.881855 45 H 8.084338 9.653466 9.977514 10.670270 10.972347 46 H 7.285301 9.222111 9.334176 10.458899 10.799688 47 H 6.899068 7.472492 7.887363 7.545296 7.953840 48 H 6.513500 6.377776 6.725252 5.696994 6.215968 49 H 5.633534 5.374846 5.039451 4.056103 4.972735 50 H 5.335583 4.410938 4.612663 2.988187 3.669968 21 22 23 24 25 21 H 0.000000 22 H 1.780729 0.000000 23 C 4.978068 5.134247 0.000000 24 C 6.205322 6.394262 1.334538 0.000000 25 C 6.698240 7.012942 2.491214 1.502839 0.000000 26 C 6.102623 6.343970 2.989598 2.600306 1.567387 27 H 6.390841 6.848536 3.817308 3.419265 2.168394 28 O 7.055061 6.998631 3.956831 3.454208 2.482894 29 H 6.839157 7.416010 2.994820 2.130613 1.098350 30 O 8.063337 8.231898 3.596845 2.364324 1.440917 31 C 8.926877 9.206123 4.789215 3.602671 2.359788 32 O 8.756888 9.221460 5.122836 4.085526 2.647725 33 C 10.297481 10.442480 5.951901 4.698970 3.692060 34 H 10.343151 10.305910 6.045477 4.870298 3.973826 35 H 10.680893 10.830938 6.062181 4.745866 4.003646 36 H 11.016567 11.238669 6.866814 5.633685 4.488923 37 H 7.077730 7.213500 2.116959 1.087113 2.202352 38 H 4.995152 5.038423 1.088947 2.103284 3.480019 39 H 3.562294 4.319607 2.124485 2.976232 3.265143 40 O 8.980469 8.371685 5.925358 5.452195 4.954911 41 C 9.474782 8.975350 6.769316 6.270264 5.491760 42 O 8.947567 8.519133 6.814720 6.458429 5.588146 43 C 10.939144 10.460680 7.920254 7.245480 6.401715 44 H 11.468972 11.026660 8.742087 8.096687 7.146898 45 H 11.447582 10.829240 8.332743 7.678218 7.002304 46 H 11.113622 10.764657 7.725401 6.894779 5.972662 47 H 8.428005 7.357326 6.085832 6.083049 6.177176 48 H 6.567261 5.266764 5.093560 5.613024 6.162461 49 H 4.543222 3.656044 2.950550 3.971705 4.992676 50 H 3.805404 2.471207 4.127910 5.200823 5.901439 26 27 28 29 30 26 C 0.000000 27 H 1.088555 0.000000 28 O 1.456403 2.031255 0.000000 29 H 2.143541 2.240341 3.272242 0.000000 30 O 2.487438 3.000525 2.643091 2.061833 0.000000 31 C 3.002038 3.074065 2.974175 2.529331 1.353639 32 O 2.956527 2.592292 3.181927 2.424189 2.258397 33 C 4.331616 4.478210 3.926262 3.965605 2.358300 34 H 4.400120 4.702718 3.665363 4.498698 2.624809 35 H 4.951503 5.196143 4.701617 4.230159 2.625804 36 H 4.973677 4.907408 4.547257 4.595440 3.286915 37 H 3.535987 4.322642 4.196393 2.706427 2.497447 38 H 4.067604 4.904613 4.948544 3.935722 4.440791 39 H 3.055057 3.387887 4.351266 3.290119 4.690255 40 O 4.349408 4.993288 2.973628 5.929193 4.474517 41 C 4.658058 5.029897 3.206808 6.328770 5.025279 42 O 4.468640 4.676428 3.124953 6.334150 5.385375 43 C 5.786139 6.076929 4.349236 7.179204 5.644782 44 H 6.398740 6.542013 4.987470 7.845999 6.453311 45 H 6.493806 6.910444 5.054935 7.857333 6.183537 46 H 5.566525 5.810715 4.212548 6.676904 5.042997 47 H 5.593362 6.465559 4.589058 7.251130 6.051158 48 H 5.632339 6.592231 5.208812 7.165678 6.525853 49 H 4.853482 5.803484 5.221812 5.756940 5.816332 50 H 5.302546 6.101581 5.577282 6.620973 6.831720 31 32 33 34 35 31 C 0.000000 32 O 1.212171 0.000000 33 C 1.509290 2.428145 0.000000 34 H 2.139460 3.122531 1.095051 0.000000 35 H 2.149501 3.135485 1.095066 1.763482 0.000000 36 H 2.137605 2.586807 1.090250 1.791822 1.791652 37 H 3.763526 4.446802 4.603519 4.804075 4.402803 38 H 5.698258 6.113547 6.759832 6.827881 6.743706 39 H 5.520461 5.380455 6.932052 7.145985 7.254494 40 O 4.795102 5.436318 4.841959 3.937090 5.517480 41 C 5.007022 5.415256 5.033627 4.184861 5.891333 42 O 5.315432 5.476034 5.606013 4.916798 6.549558 43 C 5.396364 5.873862 5.005916 4.067946 5.828876 44 H 6.058389 6.367488 5.694438 4.849067 6.588324 45 H 6.076112 6.696271 5.555880 4.523808 6.241125 46 H 4.643151 5.173204 4.063064 3.141418 4.877457 47 H 6.796597 7.489217 7.010634 6.148710 7.473787 48 H 7.562558 8.153245 8.149405 7.515932 8.500547 49 H 7.047182 7.509834 7.981912 7.710251 8.162404 50 H 7.912636 8.202594 8.925520 8.600503 9.282216 36 37 38 39 40 36 H 0.000000 37 H 5.595403 0.000000 38 H 7.722495 2.449485 0.000000 39 H 7.646435 3.943203 2.758927 0.000000 40 O 5.453738 5.830805 6.623529 6.850685 0.000000 41 C 5.393471 6.747904 7.583645 7.373274 1.375230 42 O 5.888988 7.098801 7.690316 7.069097 2.277659 43 C 5.177489 7.568883 8.723509 8.654289 2.361711 44 H 5.692577 8.485737 9.592388 9.286958 3.284329 45 H 5.814727 7.906303 9.041121 9.253108 2.536463 46 H 4.163714 7.127126 8.550504 8.536083 2.731182 47 H 7.796458 6.441954 6.442177 7.149741 2.601391 48 H 9.056209 6.067240 5.150767 6.038926 4.550264 49 H 8.954613 4.469255 2.632970 3.909769 6.040420 50 H 9.808145 5.907775 4.061891 4.291225 6.330830 41 42 43 44 45 41 C 0.000000 42 O 1.203872 0.000000 43 C 1.509733 2.424835 0.000000 44 H 2.135020 2.593786 1.090424 0.000000 45 H 2.156865 3.196459 1.093682 1.796060 0.000000 46 H 2.139484 3.043375 1.096282 1.781900 1.765684 47 H 3.639789 4.110645 4.617853 5.410272 4.355515 48 H 5.584225 5.726407 6.813577 7.588224 6.728008 49 H 7.065789 7.096504 8.366192 9.195293 8.525666 50 H 7.145061 6.927583 8.570781 9.254644 8.782137 46 47 48 49 50 46 H 0.000000 47 H 5.198316 0.000000 48 H 7.277442 2.483120 0.000000 49 H 8.521673 4.927068 2.929216 0.000000 50 H 8.906515 5.022221 2.834073 1.758874 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.891311 -1.029609 1.394442 2 6 0 1.494419 -1.486807 1.031779 3 6 0 0.834073 -2.577518 1.628386 4 6 0 -0.520982 -2.808550 1.383048 5 6 0 -1.277962 -1.933388 0.591527 6 6 0 -0.625978 -0.849127 0.020592 7 6 0 0.745853 -0.698182 0.173648 8 6 0 1.187244 0.542706 -0.574348 9 6 0 2.265589 1.228214 0.291193 10 6 0 3.374353 0.160053 0.527137 11 1 0 4.202882 0.657685 1.057072 12 7 0 3.867461 -0.381083 -0.767379 13 6 0 3.336971 0.261359 -1.964397 14 6 0 1.805149 0.198372 -1.973227 15 1 0 1.483482 -0.805222 -2.268189 16 1 0 1.426340 0.896516 -2.728812 17 1 0 3.725478 -0.281718 -2.834157 18 1 0 3.686650 1.307269 -2.079017 19 6 0 5.312412 -0.531795 -0.795283 20 1 0 5.610508 -1.077900 -1.697249 21 1 0 5.857463 0.433281 -0.783011 22 1 0 5.643446 -1.114097 0.071864 23 6 0 1.679504 1.790544 1.558709 24 6 0 0.427700 2.250379 1.609029 25 6 0 -0.457746 2.328421 0.397245 26 6 0 -0.189230 1.254586 -0.712475 27 1 0 -0.336222 1.726447 -1.682368 28 8 0 -1.192518 0.200700 -0.650454 29 1 0 -0.312132 3.302025 -0.089854 30 8 0 -1.817875 2.270680 0.869428 31 6 0 -2.756022 2.653075 -0.028343 32 8 0 -2.486587 3.066862 -1.135385 33 6 0 -4.142880 2.498080 0.546599 34 1 0 -4.310561 1.450116 0.816396 35 1 0 -4.241158 3.089261 1.463123 36 1 0 -4.881111 2.819552 -0.188462 37 1 0 0.011866 2.669851 2.521684 38 1 0 2.309367 1.823804 2.446386 39 1 0 2.726379 2.053243 -0.271175 40 8 0 -2.656963 -2.110131 0.514846 41 6 0 -3.219417 -2.283101 -0.728129 42 8 0 -2.583481 -2.374129 -1.746268 43 6 0 -4.723174 -2.338659 -0.605969 44 1 0 -5.148127 -2.703416 -1.541592 45 1 0 -5.022949 -2.978445 0.228865 46 1 0 -5.108466 -1.332352 -0.404148 47 1 0 -1.032678 -3.650237 1.840368 48 1 0 1.372010 -3.238927 2.303170 49 1 0 2.897059 -0.742720 2.456417 50 1 0 3.620531 -1.842618 1.290033 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2933259 0.1680383 0.1322635 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2692.2256363816 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 3.08D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.006373 -0.001972 0.012847 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) = -1244.93513797 A.U. after 14 cycles NFock= 14 Conv=0.56D-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 -0.000499075 -0.000228005 -0.000973454 2 6 0.000975877 -0.000307245 0.001373436 3 6 -0.000762702 -0.000209221 -0.000453397 4 6 -0.001523250 -0.000063032 0.001018448 5 6 0.002136118 -0.000636440 -0.001588147 6 6 -0.001574028 0.000093350 -0.001338065 7 6 0.000613648 0.001439351 0.000572805 8 6 -0.000404738 -0.001170588 0.000133830 9 6 0.000274093 -0.000782706 -0.000381244 10 6 -0.000547660 -0.002632561 0.000473685 11 1 -0.000280241 0.000265657 -0.000031028 12 7 -0.000301341 0.001465743 -0.000430110 13 6 0.001479166 0.000039254 -0.000666125 14 6 0.000791047 0.001016271 0.000598121 15 1 -0.000352349 0.000117769 0.000247034 16 1 -0.000308543 -0.000127422 -0.000151382 17 1 -0.000081844 0.000137917 -0.000005312 18 1 -0.000266330 0.000139551 0.000145983 19 6 0.000261063 0.000208436 0.000844912 20 1 0.000048848 -0.000006164 -0.000094482 21 1 -0.000094827 -0.000001794 -0.000075250 22 1 -0.000009631 -0.000124931 -0.000137896 23 6 0.000497699 0.000491100 -0.000387888 24 6 0.000079212 -0.000760424 -0.000489092 25 6 0.000740845 -0.002246345 -0.001569929 26 6 -0.000188489 0.001441408 -0.000695361 27 1 0.000173135 -0.000573622 -0.000432432 28 8 0.002146923 -0.001770485 0.000908957 29 1 0.000039567 0.001302641 0.000946061 30 8 -0.001229124 0.000001486 -0.000298434 31 6 -0.001110135 0.000208192 0.000516699 32 8 -0.000415029 0.001665529 0.001950556 33 6 0.000334223 -0.000297290 -0.000437573 34 1 -0.000140155 -0.000176974 0.000143777 35 1 -0.000216871 -0.000020634 0.000120977 36 1 -0.000033447 0.000146037 0.000030983 37 1 0.000151411 0.000112206 -0.000269502 38 1 -0.000129958 0.000288481 0.000107380 39 1 -0.000067214 0.000514459 -0.000095269 40 8 -0.000938243 0.001013247 0.001316998 41 6 0.001231474 -0.000781207 0.000027583 42 8 -0.000488250 0.000118084 0.000010493 43 6 -0.000245275 0.000449621 -0.000619179 44 1 0.000005085 0.000009662 0.000084289 45 1 -0.000021127 -0.000281324 0.000019400 46 1 -0.000000600 -0.000148657 0.000054591 47 1 0.000097911 0.000088096 -0.000249757 48 1 -0.000156622 -0.000019122 -0.000107485 49 1 0.000017782 0.000198265 -0.000004524 50 1 0.000291968 0.000394381 0.000335320 ------------------------------------------------------------------- Cartesian Forces: Max 0.002632561 RMS 0.000745636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008700474 RMS 0.000702973 Search for a local minimum. Step number 16 out of a maximum of 300 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= -7.17D-04 DEPred=-1.17D-03 R= 6.14D-01 TightC=F SS= 1.41D+00 RLast= 6.74D-01 DXNew= 1.0384D+00 2.0231D+00 Trust test= 6.14D-01 RLast= 6.74D-01 DXMaxT set to 1.04D+00 ITU= 1 0 1 0 -1 1 1 1 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00288 0.00399 0.00516 0.00570 0.00760 Eigenvalues --- 0.00775 0.00831 0.00953 0.01062 0.01275 Eigenvalues --- 0.01301 0.01539 0.01769 0.01797 0.01932 Eigenvalues --- 0.02172 0.02292 0.02579 0.02608 0.02654 Eigenvalues --- 0.02751 0.02796 0.02827 0.02891 0.03055 Eigenvalues --- 0.03475 0.03723 0.03760 0.04054 0.04210 Eigenvalues --- 0.04493 0.04626 0.04801 0.04817 0.04971 Eigenvalues --- 0.04989 0.05280 0.05496 0.05719 0.05773 Eigenvalues --- 0.06237 0.06550 0.07050 0.07105 0.07235 Eigenvalues --- 0.07287 0.07348 0.07384 0.07490 0.07555 Eigenvalues --- 0.08284 0.08325 0.08618 0.09118 0.09229 Eigenvalues --- 0.09324 0.09404 0.10163 0.11011 0.12764 Eigenvalues --- 0.14820 0.15236 0.15530 0.15944 0.15986 Eigenvalues --- 0.15993 0.15998 0.16001 0.16003 0.16014 Eigenvalues --- 0.16016 0.16047 0.16066 0.16602 0.16679 Eigenvalues --- 0.16744 0.17063 0.18760 0.19815 0.20915 Eigenvalues --- 0.21740 0.22471 0.23796 0.24151 0.24268 Eigenvalues --- 0.24638 0.24874 0.25023 0.25080 0.25181 Eigenvalues --- 0.25739 0.26171 0.26321 0.26872 0.26982 Eigenvalues --- 0.28115 0.28847 0.29865 0.30446 0.30670 Eigenvalues --- 0.30844 0.30926 0.31498 0.31705 0.31834 Eigenvalues --- 0.31912 0.31953 0.31983 0.32033 0.32041 Eigenvalues --- 0.32060 0.32073 0.32078 0.32100 0.32129 Eigenvalues --- 0.32163 0.32182 0.32195 0.32208 0.32237 Eigenvalues --- 0.32494 0.33197 0.33262 0.33315 0.33384 Eigenvalues --- 0.33739 0.36133 0.36504 0.37629 0.40721 Eigenvalues --- 0.44130 0.46003 0.47033 0.50023 0.50883 Eigenvalues --- 0.52121 0.53844 0.54025 0.55041 0.56163 Eigenvalues --- 0.58742 0.65010 0.99685 1.00320 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-2.90001809D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.57107 0.42893 Iteration 1 RMS(Cart)= 0.06474918 RMS(Int)= 0.00247562 Iteration 2 RMS(Cart)= 0.00338649 RMS(Int)= 0.00003058 Iteration 3 RMS(Cart)= 0.00001612 RMS(Int)= 0.00002961 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86084 0.00047 0.00009 0.00118 0.00124 2.86207 R2 2.92806 -0.00005 -0.00027 -0.00011 -0.00040 2.92766 R3 2.07881 0.00017 -0.00005 0.00100 0.00095 2.07975 R4 2.07324 -0.00029 -0.00003 -0.00071 -0.00074 2.07249 R5 2.66019 -0.00110 -0.00010 -0.00285 -0.00296 2.65723 R6 2.61757 -0.00022 0.00055 -0.00184 -0.00129 2.61628 R7 2.63868 -0.00001 0.00030 -0.00152 -0.00123 2.63745 R8 2.05466 -0.00009 -0.00006 0.00003 -0.00003 2.05462 R9 2.64928 -0.00157 -0.00021 -0.00462 -0.00483 2.64445 R10 2.05226 -0.00007 -0.00005 0.00030 0.00025 2.05250 R11 2.62303 0.00030 0.00024 -0.00015 0.00009 2.62312 R12 2.63124 0.00097 -0.00006 0.00558 0.00552 2.63676 R13 2.62402 -0.00123 -0.00015 -0.00284 -0.00301 2.62101 R14 2.58651 -0.00118 -0.00086 -0.00310 -0.00400 2.58251 R15 2.86225 0.00015 0.00000 -0.00041 -0.00036 2.86189 R16 2.91650 0.00015 0.00098 0.00030 0.00128 2.91778 R17 2.96225 -0.00124 -0.00015 -0.00563 -0.00579 2.95647 R18 2.94005 0.00058 0.00141 0.00050 0.00198 2.94202 R19 2.94336 -0.00021 0.00007 0.00073 0.00079 2.94415 R20 2.84484 -0.00003 0.00024 0.00161 0.00182 2.84666 R21 2.07806 0.00010 0.00003 0.00114 0.00118 2.07924 R22 2.08293 0.00011 -0.00001 0.00111 0.00110 2.08403 R23 2.81040 -0.00186 -0.00039 -0.00885 -0.00923 2.80116 R24 2.75602 -0.00073 -0.00039 -0.00439 -0.00476 2.75126 R25 2.74588 -0.00049 -0.00006 -0.00329 -0.00335 2.74253 R26 2.89722 0.00037 0.00003 0.00184 0.00188 2.89910 R27 2.07212 -0.00012 -0.00002 0.00005 0.00002 2.07214 R28 2.09525 0.00017 0.00005 0.00137 0.00143 2.09667 R29 2.06808 -0.00009 -0.00001 0.00030 0.00029 2.06838 R30 2.07165 0.00024 0.00002 0.00076 0.00078 2.07243 R31 2.07064 -0.00001 -0.00005 0.00030 0.00025 2.07089 R32 2.09462 0.00011 -0.00003 0.00080 0.00077 2.09539 R33 2.07061 0.00002 -0.00001 0.00027 0.00026 2.07087 R34 2.52191 -0.00027 0.00010 -0.00016 -0.00008 2.52183 R35 2.05781 -0.00005 -0.00011 0.00010 -0.00001 2.05780 R36 2.83995 0.00104 0.00121 0.00259 0.00381 2.84376 R37 2.05435 0.00013 -0.00013 0.00001 -0.00012 2.05423 R38 2.96193 0.00066 -0.00306 -0.00334 -0.00636 2.95557 R39 2.07558 -0.00001 0.00031 -0.00012 0.00018 2.07576 R40 2.72294 0.00189 -0.00027 0.00544 0.00517 2.72811 R41 2.05707 -0.00009 0.00041 0.00008 0.00050 2.05757 R42 2.75220 0.00138 -0.00011 0.00679 0.00668 2.75888 R43 2.55801 0.00271 0.00037 -0.00035 0.00003 2.55803 R44 2.29067 -0.00065 -0.00044 0.00064 0.00020 2.29087 R45 2.85215 -0.00031 0.00030 -0.00012 0.00018 2.85233 R46 2.06935 0.00000 -0.00001 -0.00011 -0.00012 2.06923 R47 2.06937 -0.00009 -0.00001 -0.00001 -0.00003 2.06935 R48 2.06027 0.00004 -0.00006 0.00078 0.00072 2.06099 R49 2.59881 -0.00020 -0.00022 0.00141 0.00119 2.60000 R50 2.27499 0.00015 0.00009 0.00023 0.00032 2.27531 R51 2.85298 -0.00042 -0.00006 -0.00089 -0.00095 2.85203 R52 2.06060 0.00004 -0.00012 0.00077 0.00065 2.06125 R53 2.06676 -0.00008 0.00029 -0.00031 -0.00001 2.06675 R54 2.07167 -0.00012 -0.00030 0.00000 -0.00030 2.07137 A1 1.96648 0.00003 0.00033 -0.00235 -0.00210 1.96438 A2 1.89109 -0.00002 -0.00075 -0.00099 -0.00172 1.88937 A3 1.94627 -0.00025 0.00060 -0.00186 -0.00125 1.94502 A4 1.91612 0.00011 -0.00004 -0.00080 -0.00083 1.91529 A5 1.88440 0.00020 0.00006 0.00685 0.00695 1.89135 A6 1.85632 -0.00007 -0.00023 -0.00080 -0.00105 1.85527 A7 2.17160 0.00008 -0.00062 0.00140 0.00080 2.17241 A8 2.06590 -0.00014 0.00010 -0.00229 -0.00223 2.06367 A9 2.03777 0.00008 0.00019 0.00114 0.00136 2.03913 A10 2.10477 0.00007 0.00002 0.00048 0.00049 2.10526 A11 2.09702 -0.00021 -0.00002 -0.00238 -0.00240 2.09462 A12 2.08119 0.00014 -0.00001 0.00196 0.00195 2.08314 A13 2.11754 -0.00013 -0.00031 -0.00107 -0.00139 2.11615 A14 2.10771 -0.00018 0.00013 -0.00239 -0.00225 2.10547 A15 2.05686 0.00031 0.00013 0.00346 0.00360 2.06047 A16 2.05583 0.00015 0.00022 0.00074 0.00096 2.05678 A17 2.07900 0.00056 0.00054 0.00698 0.00751 2.08652 A18 2.14325 -0.00069 -0.00087 -0.00680 -0.00769 2.13556 A19 2.09859 -0.00006 0.00008 0.00067 0.00078 2.09937 A20 2.22230 -0.00054 -0.00114 -0.00103 -0.00218 2.22011 A21 1.96015 0.00061 0.00104 0.00059 0.00161 1.96176 A22 2.14159 -0.00007 -0.00063 -0.00182 -0.00249 2.13910 A23 2.23305 0.00011 -0.00017 0.00333 0.00311 2.23616 A24 1.89919 0.00001 0.00040 0.00070 0.00111 1.90031 A25 1.86560 -0.00003 -0.00142 0.00019 -0.00126 1.86434 A26 1.95586 -0.00006 0.00125 0.00105 0.00230 1.95816 A27 1.73238 0.00005 0.00127 -0.00093 0.00036 1.73275 A28 1.89930 -0.00012 0.00009 -0.00255 -0.00248 1.89682 A29 2.05412 0.00023 -0.00093 0.00571 0.00483 2.05895 A30 1.94984 -0.00006 -0.00011 -0.00305 -0.00320 1.94664 A31 1.85222 0.00011 0.00013 0.00051 0.00063 1.85286 A32 1.94560 -0.00014 -0.00138 -0.00286 -0.00421 1.94139 A33 1.91688 0.00011 0.00015 0.00162 0.00176 1.91864 A34 1.98861 0.00005 0.00036 0.00329 0.00361 1.99222 A35 1.86889 0.00003 -0.00005 0.00317 0.00311 1.87200 A36 1.88964 -0.00013 0.00082 -0.00531 -0.00448 1.88516 A37 1.97079 -0.00009 0.00013 -0.00181 -0.00170 1.96909 A38 1.88794 0.00006 0.00015 0.00108 0.00122 1.88916 A39 1.88727 0.00011 0.00004 0.00054 0.00059 1.88786 A40 1.87371 -0.00021 -0.00021 -0.00242 -0.00262 1.87109 A41 1.93233 0.00012 0.00006 0.00066 0.00072 1.93305 A42 1.91084 0.00001 -0.00018 0.00209 0.00191 1.91275 A43 2.01921 -0.00010 0.00020 -0.00022 -0.00005 2.01916 A44 1.96511 0.00004 0.00011 0.00278 0.00288 1.96799 A45 1.97321 0.00011 0.00041 0.00300 0.00341 1.97662 A46 1.92843 0.00040 -0.00042 0.00500 0.00458 1.93301 A47 1.87967 -0.00007 -0.00012 0.00220 0.00208 1.88175 A48 1.96673 0.00004 0.00042 -0.00102 -0.00059 1.96614 A49 1.90613 -0.00017 -0.00001 -0.00070 -0.00072 1.90541 A50 1.93186 -0.00028 0.00007 -0.00459 -0.00452 1.92734 A51 1.84778 0.00006 0.00007 -0.00099 -0.00092 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-1.76791 D60 0.33870 0.00023 -0.00146 0.02372 0.02228 0.36098 D61 2.38510 0.00023 -0.00155 0.02226 0.02072 2.40582 D62 0.27780 0.00002 -0.00266 0.01456 0.01188 0.28968 D63 2.39806 0.00008 -0.00240 0.02295 0.02052 2.41858 D64 -1.83873 0.00008 -0.00250 0.02149 0.01896 -1.81977 D65 2.57509 0.00019 -0.00393 0.01765 0.01373 2.58883 D66 -1.58784 0.00024 -0.00367 0.02603 0.02237 -1.56547 D67 0.45856 0.00024 -0.00377 0.02457 0.02082 0.47938 D68 1.67836 0.00023 0.01285 -0.00594 0.00693 1.68529 D69 -2.43999 0.00031 0.01024 -0.00056 0.00969 -2.43030 D70 -0.43961 -0.00012 0.01017 -0.00486 0.00531 -0.43431 D71 -0.32370 0.00014 0.01413 -0.00796 0.00617 -0.31753 D72 1.84114 0.00023 0.01151 -0.00258 0.00893 1.85007 D73 -2.44167 -0.00020 0.01144 -0.00688 0.00455 -2.43713 D74 -2.53955 0.00016 0.01493 -0.00646 0.00849 -2.53106 D75 -0.37471 0.00025 0.01232 -0.00108 0.01125 -0.36346 D76 1.62566 -0.00019 0.01225 -0.00539 0.00687 1.63253 D77 -1.16032 -0.00008 0.00022 -0.00351 -0.00331 -1.16363 D78 3.04356 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D132 1.82171 0.00021 -0.02700 0.02259 -0.00439 1.81732 D133 -0.39221 0.00029 -0.02326 0.02078 -0.00248 -0.39469 D134 -2.38693 -0.00031 -0.02498 0.02001 -0.00490 -2.39183 D135 -2.42142 0.00037 -0.03019 0.02261 -0.00759 -2.42901 D136 1.64784 0.00044 -0.02646 0.02080 -0.00568 1.64216 D137 -0.34687 -0.00015 -0.02817 0.02003 -0.00810 -0.35498 D138 2.87043 -0.00136 -0.15226 0.00818 -0.14419 2.72624 D139 -1.18974 -0.00213 -0.15237 0.00604 -0.14622 -1.33596 D140 0.82773 -0.00055 -0.15312 0.01279 -0.14033 0.68740 D141 0.41873 0.00025 -0.01109 -0.00036 -0.01142 0.40731 D142 -1.73677 0.00009 -0.01094 -0.00081 -0.01186 -1.74863 D143 2.51748 -0.00036 -0.01272 -0.00483 -0.01757 2.49991 D144 -0.04891 -0.00129 -0.00174 -0.01517 -0.01692 -0.06584 D145 3.09891 -0.00098 -0.00080 -0.01036 -0.01114 3.08777 D146 -1.04051 -0.00031 0.00495 -0.01378 -0.00882 -1.04934 D147 1.01440 -0.00007 0.00461 -0.00767 -0.00305 1.01135 D148 3.13274 -0.00022 0.00383 -0.01031 -0.00648 3.12626 D149 2.10752 -0.00002 0.00592 -0.00885 -0.00293 2.10458 D150 -2.12075 0.00022 0.00558 -0.00273 0.00284 -2.11791 D151 -0.00242 0.00006 0.00480 -0.00538 -0.00058 -0.00300 D152 0.08407 -0.00036 -0.00122 -0.02528 -0.02652 0.05755 D153 -3.05790 0.00005 -0.00360 -0.00910 -0.01269 -3.07059 D154 -2.91355 -0.00021 -0.01706 -0.02392 -0.04097 -2.95452 D155 -0.77997 -0.00037 -0.01910 -0.02582 -0.04492 -0.82489 D156 1.28494 -0.00021 -0.02009 -0.02098 -0.04106 1.24388 D157 0.22766 0.00021 -0.01951 -0.00726 -0.02677 0.20089 D158 2.36123 0.00005 -0.02155 -0.00916 -0.03072 2.33051 D159 -1.85705 0.00021 -0.02254 -0.00432 -0.02686 -1.88391 Item Value Threshold Converged? Maximum Force 0.008700 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.507107 0.001800 NO RMS Displacement 0.065335 0.001200 NO Predicted change in Energy=-5.429507D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062661 0.004313 -0.085972 2 6 0 0.063665 -0.060696 1.427176 3 6 0 1.222640 -0.138226 2.219647 4 6 0 1.147927 0.012635 3.605137 5 6 0 -0.064479 0.306988 4.238931 6 6 0 -1.203025 0.398194 3.450133 7 6 0 -1.136425 0.126350 2.091687 8 6 0 -2.524069 0.251908 1.498193 9 6 0 -2.357913 0.900618 0.106945 10 6 0 -1.368001 -0.009128 -0.680284 11 1 0 -1.317245 0.379462 -1.711127 12 7 0 -1.846742 -1.411849 -0.700858 13 6 0 -3.165620 -1.637077 -0.126842 14 6 0 -3.219892 -1.138331 1.322945 15 1 0 -2.738002 -1.865458 1.984067 16 1 0 -4.270686 -1.069016 1.629116 17 1 0 -3.359096 -2.716269 -0.143887 18 1 0 -3.977021 -1.174867 -0.726012 19 6 0 -1.668433 -2.047008 -1.993529 20 1 0 -1.883205 -3.118583 -1.912723 21 1 0 -2.319516 -1.627092 -2.786795 22 1 0 -0.628811 -1.941166 -2.323514 23 6 0 -1.915890 2.335966 0.223540 24 6 0 -2.280686 3.100605 1.254622 25 6 0 -3.224614 2.629069 2.327580 26 6 0 -3.201616 1.092738 2.619675 27 1 0 -4.217782 0.770562 2.841334 28 8 0 -2.445247 0.815993 3.837353 29 1 0 -4.253115 2.868497 2.025181 30 8 0 -2.933049 3.393989 3.516705 31 6 0 -3.940223 3.500637 4.414817 32 8 0 -5.051956 3.053322 4.231592 33 6 0 -3.485043 4.256434 5.639491 34 1 0 -2.650536 3.725236 6.108988 35 1 0 -3.124338 5.251952 5.360257 36 1 0 -4.313921 4.344870 6.342780 37 1 0 -1.974112 4.141479 1.319988 38 1 0 -1.292721 2.751727 -0.566773 39 1 0 -3.316891 0.882677 -0.432188 40 8 0 -0.072968 0.611527 5.600580 41 6 0 -0.803904 -0.202190 6.435199 42 8 0 -1.387772 -1.190242 6.071095 43 6 0 -0.769480 0.344983 7.841323 44 1 0 -1.183531 -0.394586 8.527891 45 1 0 0.251821 0.606629 8.132205 46 1 0 -1.373086 1.258527 7.892156 47 1 0 2.042787 -0.048932 4.217617 48 1 0 2.191112 -0.299377 1.752497 49 1 0 0.583560 0.924285 -0.391822 50 1 0 0.626407 -0.828531 -0.523404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514544 0.000000 3 C 2.584908 1.406145 0.000000 4 C 3.847358 2.434033 1.395681 0.000000 5 C 4.337345 2.838588 2.435652 1.399381 0.000000 6 C 3.776394 2.430523 2.772309 2.387396 1.388095 7 C 2.488956 1.384477 2.377301 2.742576 2.406731 8 C 3.043362 2.607515 3.835431 4.240285 3.682969 9 C 2.588389 2.920817 4.285214 5.031578 4.762934 10 C 1.549251 2.548276 3.890717 4.969426 5.098801 11 H 2.164719 3.456819 4.708503 5.871482 6.080943 12 N 2.455488 3.162878 4.424090 5.434960 5.525610 13 C 3.621827 3.915128 5.197056 5.937668 5.697055 14 C 3.750445 3.457442 4.641161 5.060728 4.533051 15 H 3.952824 3.378851 4.327299 4.610374 4.117238 16 H 4.782412 4.454671 5.602833 5.868220 5.137772 17 H 4.371881 4.608210 5.764105 6.466480 6.261284 18 H 4.256660 4.712191 6.065312 6.814258 6.492653 19 C 3.292928 4.318196 5.454595 6.596899 6.852556 20 H 4.108028 4.929087 5.967016 7.031292 7.272217 21 H 3.953568 5.088291 6.310947 7.454440 7.628020 22 H 3.044604 4.252454 5.226736 6.490226 6.959766 23 C 3.073608 3.333372 4.467263 5.120551 4.864960 24 C 4.107979 3.939491 4.867709 5.178404 4.649943 25 C 4.849820 4.342620 5.239049 5.253284 4.362542 26 C 4.377293 3.662585 4.609700 4.588712 3.616769 27 H 5.241990 4.584935 5.550728 5.472539 4.406598 28 O 4.726617 3.587782 4.120789 3.689202 2.467470 29 H 5.593428 5.250940 6.249967 6.310584 5.385786 30 O 5.783033 5.028049 5.606126 5.300541 4.275497 31 C 6.964515 6.135163 6.686947 6.221818 5.025110 32 O 7.355075 6.612976 7.321507 6.933742 5.693622 33 C 7.965404 6.998182 7.291821 6.604002 5.409247 34 H 7.719083 6.604509 6.712287 5.872052 4.676454 35 H 8.207076 7.338714 7.603530 6.984492 5.922227 36 H 8.906389 7.920571 8.231153 7.489642 6.228035 37 H 4.820924 4.671434 5.417054 5.658302 5.183651 38 H 3.101051 3.704773 4.737405 5.555558 5.529929 39 H 3.508954 3.971819 5.355540 6.082069 5.720922 40 O 5.720488 4.229404 3.697491 2.414757 1.395316 41 C 6.581736 5.084584 4.677804 3.444567 2.372679 42 O 6.437406 4.994850 4.770183 3.735991 2.711019 43 C 7.978128 6.480741 5.983751 4.661778 3.670927 44 H 8.712678 7.217142 6.756428 5.462145 4.487723 45 H 8.242391 6.740782 6.037851 4.652975 3.917578 46 H 8.202740 6.752819 6.392657 5.127015 3.995489 47 H 4.737575 3.421056 2.161597 1.086138 2.137219 48 H 2.828869 2.165371 1.087261 2.148921 3.411411 49 H 1.100559 2.132893 2.890869 4.138273 4.716448 50 H 1.096716 2.170486 2.890734 4.245515 4.944346 6 7 8 9 10 6 C 0.000000 7 C 1.386979 0.000000 8 C 2.361488 1.514449 0.000000 9 C 3.572549 2.455753 1.544022 0.000000 10 C 4.153730 2.784924 2.479999 1.557977 0.000000 11 H 5.162558 3.815515 3.431097 2.158698 1.102822 12 N 4.573987 3.266331 2.839486 2.502268 1.482311 13 C 4.559480 3.485567 2.573051 2.673377 2.487559 14 C 3.309621 2.555625 1.564495 2.525664 2.952545 15 H 3.103163 2.558111 2.182906 3.364406 3.524433 16 H 3.857377 3.386218 2.193776 3.139293 3.857755 17 H 5.221638 4.244826 3.493390 3.761271 3.403057 18 H 5.254500 4.207325 3.015600 2.760972 2.857976 19 C 5.985740 4.657844 4.267230 3.684545 2.442914 20 H 6.449077 5.207934 4.837898 4.523094 3.384236 21 H 6.651888 5.317317 4.683333 3.842464 2.821451 22 H 6.255984 4.901663 4.796563 4.119789 2.641851 23 C 3.830672 2.996655 2.517523 1.506387 2.572264 24 C 3.644812 3.294875 2.869432 2.482553 3.774558 25 C 3.213060 3.267993 2.613339 2.944475 4.410707 26 C 2.272976 2.340447 1.556852 2.657547 3.932681 27 H 3.098073 3.236007 2.222993 3.309519 4.596843 28 O 1.366605 2.288224 2.407503 3.732389 4.717024 29 H 4.175636 4.151813 3.180229 3.338258 4.891231 30 O 3.460087 3.991991 3.756904 4.263114 5.625415 31 C 4.248297 4.964275 4.589818 5.274615 6.700360 32 O 4.740744 5.336455 4.659358 5.376311 6.861243 33 C 4.988678 5.929630 5.840381 6.568180 7.913055 34 H 4.498222 5.602072 5.774031 6.639926 7.853953 35 H 5.558685 6.395869 6.346361 6.864313 8.200720 36 H 5.798390 6.779689 6.589836 7.387454 8.772637 37 H 4.375417 4.173547 3.932299 3.481660 4.647149 38 H 4.656469 3.739578 3.468342 2.239450 2.764213 39 H 4.446973 3.420001 2.180093 1.100284 2.157554 40 O 2.438639 3.698468 4.792369 5.956893 6.442947 41 C 3.070891 4.368593 5.247780 6.608927 7.140418 42 O 3.070293 4.199080 4.927717 6.394056 6.853943 43 C 4.412861 5.765481 6.581987 7.915330 8.549936 44 H 5.139309 6.457423 7.185517 8.600526 9.218085 45 H 4.907323 6.216570 7.200105 8.444047 8.981254 46 H 4.527765 5.914665 6.574253 7.855411 8.665661 47 H 3.365152 3.828536 5.323715 6.096345 5.968625 48 H 3.858593 3.371764 4.754105 4.984120 4.320873 49 H 4.269576 3.124559 3.698865 2.983553 2.182443 50 H 4.543201 3.295160 3.896114 3.506204 2.161874 11 12 13 14 15 11 H 0.000000 12 N 2.123631 0.000000 13 C 3.161151 1.455905 0.000000 14 C 3.889647 2.460920 1.534136 0.000000 15 H 4.551118 2.865122 2.165860 1.094538 0.000000 16 H 4.688083 3.379617 2.151105 1.096683 1.763358 17 H 4.026033 2.073389 1.096530 2.158903 2.374411 18 H 3.234316 2.143568 1.109512 2.184675 3.058859 19 C 2.467962 1.451283 2.427784 3.772495 4.122889 20 H 3.549263 2.093535 2.651191 4.022148 4.181623 21 H 2.487543 2.149647 2.791298 4.235508 4.795110 22 H 2.496853 2.096794 3.369456 4.544767 4.796840 23 C 2.815887 3.860752 4.179673 3.870381 4.628962 24 C 4.138660 4.937049 5.013700 4.342275 5.040140 25 C 5.000994 5.234404 4.922161 3.899054 4.533825 26 C 4.776553 4.374308 3.872537 2.580603 3.061022 27 H 5.412114 4.788723 3.964069 2.635368 3.142174 28 O 5.678783 5.090858 4.717131 3.277454 3.272697 29 H 5.364198 5.616340 5.110190 4.197065 4.970672 30 O 6.247273 6.485675 6.216201 5.043490 5.481678 31 C 7.358596 7.394952 6.900926 5.621261 6.012392 32 O 7.510893 7.385135 6.674883 5.420946 5.882189 33 C 8.588472 8.661032 8.251430 6.914215 7.169222 34 H 8.609650 8.567947 8.240466 6.847237 6.948272 35 H 8.775603 9.098110 8.807308 7.559414 7.887042 36 H 9.464140 9.425477 8.885848 7.514063 7.749198 37 H 4.875644 5.910964 6.074925 5.424792 6.091618 38 H 2.633969 4.202414 4.791961 4.734720 5.469371 39 H 2.426415 2.738315 2.542691 2.678502 3.704814 40 O 7.420455 6.851894 6.886514 5.591359 5.130012 41 C 8.183182 7.312598 7.120181 5.731361 5.130279 42 O 7.939265 6.791105 6.463344 5.089625 4.356929 43 C 9.568205 8.787253 8.553462 7.119972 6.562666 44 H 10.269105 9.308301 8.965314 7.524040 6.884873 45 H 9.970194 9.300603 9.215475 7.839879 7.269790 46 H 9.643594 9.010834 8.712177 7.232576 6.821128 47 H 6.828129 6.416960 6.965919 6.104237 5.580722 48 H 4.976553 4.853948 5.832317 5.492478 5.177103 49 H 2.377069 3.385173 4.548312 4.654144 4.945735 50 H 2.578317 2.547198 3.897496 4.277733 4.322254 16 17 18 19 20 16 H 0.000000 17 H 2.586113 0.000000 18 H 2.375725 1.759722 0.000000 19 C 4.566372 2.593729 2.774313 0.000000 20 H 4.737659 2.338566 3.093603 1.095869 0.000000 21 H 4.859916 3.041709 2.683031 1.108833 1.782951 22 H 5.444923 3.578549 3.788105 1.095858 1.768775 23 C 4.372026 5.267155 4.180414 4.918037 5.858053 24 C 4.635308 6.079048 5.008006 6.117455 6.990591 25 C 3.906143 5.890575 4.935633 6.554341 7.267396 26 C 2.607163 4.708568 4.115448 5.787081 6.325825 27 H 2.203706 4.669784 4.070457 6.149292 6.570902 28 O 3.429547 5.400209 5.209045 6.542125 6.990003 29 H 3.957421 6.057536 4.898375 6.855129 7.547760 30 O 5.026995 7.135594 6.321786 7.846425 8.543679 31 C 5.362002 7.731068 6.949087 8.775209 9.385263 32 O 4.937301 7.436315 6.603856 8.730048 9.267470 33 C 6.712731 9.059907 8.382166 10.064614 10.676736 34 H 6.758624 9.005193 8.513977 9.996705 10.572346 35 H 7.429008 9.687273 8.892342 10.462918 11.158069 36 H 7.178486 9.635778 8.974899 10.832763 11.391437 37 H 5.702549 7.147714 6.038319 7.026393 7.947778 38 H 5.318673 5.860693 4.759093 5.020423 6.051512 39 H 2.994629 3.610721 2.180732 3.706515 4.500835 40 O 6.018105 7.407548 7.645823 8.202671 8.581399 41 C 5.989023 7.492261 7.892890 8.671460 8.908312 42 O 5.296892 6.696333 7.273590 8.114862 8.228323 43 C 7.269757 8.935377 9.273484 10.161401 10.410480 44 H 7.588049 9.237047 9.697791 10.661422 10.812776 45 H 8.096359 9.621542 9.976214 10.642352 10.924107 46 H 7.282803 9.182659 9.326023 10.427874 10.749649 47 H 6.899338 7.437590 7.870534 7.506251 7.900458 48 H 6.508640 6.343693 6.704875 5.655352 6.162939 49 H 5.623268 5.372117 5.031603 4.057773 4.974219 50 H 5.354690 4.426265 4.620883 2.985338 3.670518 21 22 23 24 25 21 H 0.000000 22 H 1.780942 0.000000 23 C 4.993081 5.141781 0.000000 24 C 6.219782 6.399312 1.334496 0.000000 25 C 6.714979 7.018398 2.495125 1.504853 0.000000 26 C 6.116003 6.344999 2.990011 2.596731 1.564021 27 H 6.405311 6.849076 3.821262 3.420395 2.168958 28 O 7.061431 6.989824 3.956031 3.452105 2.484768 29 H 6.863253 7.428296 2.998686 2.130284 1.098447 30 O 8.082190 8.239026 3.605408 2.372482 1.443652 31 C 8.987965 9.272743 4.798040 3.591785 2.372401 32 O 8.867372 9.352997 5.139455 4.067497 2.672908 33 C 10.342951 10.487028 5.956758 4.691854 3.699310 34 H 10.387105 10.358695 6.091656 4.908342 3.978718 35 H 10.693149 10.817067 6.029028 4.711293 4.010823 36 H 11.090136 11.322497 6.872507 5.618861 4.500266 37 H 7.089527 7.216890 2.113165 1.087050 2.205987 38 H 5.015662 5.054717 1.088940 2.101254 3.482029 39 H 3.582998 4.333240 2.122459 2.972920 3.267219 40 O 8.966965 8.343649 5.939917 5.473288 4.971507 41 C 9.453708 8.931391 6.801725 6.318839 5.545124 42 O 8.917466 8.462232 6.848865 6.512072 5.654647 43 C 10.920101 10.419702 7.956689 7.298071 6.453379 44 H 11.438167 10.975090 8.772372 8.143743 7.193912 45 H 11.437913 10.797631 8.380726 7.741748 7.061837 46 H 11.102366 10.730885 7.762936 6.947938 6.022545 47 H 8.401314 7.314669 6.108315 6.114846 6.203986 48 H 6.535577 5.221235 5.113727 5.639568 6.183575 49 H 4.546787 3.662251 2.935773 3.956141 4.980323 50 H 3.799882 2.460472 4.127377 5.201027 5.908762 26 27 28 29 30 26 C 0.000000 27 H 1.088818 0.000000 28 O 1.459938 2.033715 0.000000 29 H 2.147648 2.251374 3.281025 0.000000 30 O 2.484461 2.998172 2.643261 2.059942 0.000000 31 C 3.092904 3.163257 3.126617 2.491558 1.353654 32 O 3.141008 2.799939 3.457745 2.353840 2.262053 33 C 4.382761 4.529668 4.020636 3.947093 2.356847 34 H 4.405569 4.675887 3.696778 4.469871 2.628587 35 H 4.981548 5.255801 4.739001 4.251791 2.624367 36 H 5.067060 5.004502 4.714030 4.563446 3.285983 37 H 3.534228 4.325694 4.197374 2.704003 2.510750 38 H 4.068116 4.908787 4.946888 3.936469 4.447243 39 H 3.061255 3.397076 4.358117 3.295248 4.695506 40 O 4.348080 4.981788 2.962851 5.945672 4.501632 41 C 4.688719 5.051403 3.237207 6.385486 5.097388 42 O 4.518222 4.720706 3.183212 6.407259 5.470645 43 C 5.808617 6.088662 4.365986 7.234041 5.716624 44 H 6.418085 6.549899 5.005855 7.896537 6.521203 45 H 6.523076 6.928026 5.075802 7.918727 6.262237 46 H 5.583015 5.817319 4.217439 6.731119 5.112558 47 H 5.600053 6.462233 4.586409 7.277125 6.091299 48 H 5.636620 6.588191 5.204469 7.185947 6.558232 49 H 4.839943 5.790494 5.203011 5.745893 5.808835 50 H 5.312625 6.111034 5.581731 6.631217 6.842652 31 32 33 34 35 31 C 0.000000 32 O 1.212275 0.000000 33 C 1.509385 2.425875 0.000000 34 H 2.141018 3.121362 1.094989 0.000000 35 H 2.150960 3.134257 1.095051 1.765205 0.000000 36 H 2.137621 2.582616 1.090630 1.790379 1.789765 37 H 3.722128 4.374317 4.577579 4.854413 4.345105 38 H 5.690902 6.103042 6.751898 6.881654 6.688469 39 H 5.543980 5.428905 6.948079 7.163181 7.258103 40 O 4.970780 5.711988 4.992906 4.074005 5.558970 41 C 5.256365 5.787935 5.263173 4.352142 6.023917 42 O 5.591298 5.900666 5.852445 5.075227 6.709904 43 C 5.634955 6.221323 5.246122 4.238569 5.981587 44 H 6.299960 6.731342 5.939007 4.997612 6.758996 45 H 6.306148 7.023613 5.787819 4.716226 6.376611 46 H 4.869203 5.491366 4.303755 3.300942 5.042305 47 H 6.959507 7.743356 7.149462 6.312599 7.490272 48 H 7.689039 8.357544 8.251234 7.656244 8.490417 49 H 7.085618 7.593932 8.002093 7.782367 8.097136 50 H 7.998865 8.361973 8.985665 8.686989 9.255152 36 37 38 39 40 36 H 0.000000 37 H 5.544773 0.000000 38 H 7.707637 2.440404 0.000000 39 H 7.673398 3.936111 2.758392 0.000000 40 O 5.698630 5.865013 6.641122 6.854987 0.000000 41 C 5.744956 6.811918 7.615259 7.392769 1.375860 42 O 6.266867 7.165476 7.720715 7.093037 2.279576 43 C 5.550476 7.641487 8.761408 8.673489 2.361589 44 H 6.085761 8.553056 9.624142 9.298690 3.288580 45 H 6.166237 7.991009 9.091714 9.282281 2.552378 46 H 4.535922 7.201807 8.590086 8.556538 2.712975 47 H 8.014334 6.487778 6.469906 7.156447 2.612511 48 H 9.217113 6.103880 5.179318 6.042201 4.556704 49 H 9.002254 4.452226 2.624992 3.900881 6.036368 50 H 9.915413 5.904388 4.062411 4.299553 6.329777 41 42 43 44 45 41 C 0.000000 42 O 1.204043 0.000000 43 C 1.509229 2.423409 0.000000 44 H 2.135531 2.590488 1.090769 0.000000 45 H 2.156055 3.188289 1.093675 1.794223 0.000000 46 H 2.140184 3.051712 1.096123 1.781256 1.767178 47 H 3.611760 4.062845 4.603831 5.395097 4.354460 48 H 5.559430 5.679114 6.801037 7.569890 6.729218 49 H 7.057069 7.080019 8.363671 9.188216 8.536392 50 H 7.131637 6.904721 8.561209 9.240678 8.781775 46 47 48 49 50 46 H 0.000000 47 H 5.184580 0.000000 48 H 7.268148 2.482245 0.000000 49 H 8.518478 4.931879 2.946129 0.000000 50 H 8.898058 5.009110 2.812122 1.758271 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.898916 -0.961194 1.421538 2 6 0 1.514731 -1.455904 1.056657 3 6 0 0.878795 -2.556492 1.657935 4 6 0 -0.469392 -2.820377 1.411601 5 6 0 -1.242058 -1.968162 0.614742 6 6 0 -0.613187 -0.874175 0.036363 7 6 0 0.753028 -0.690870 0.189876 8 6 0 1.172035 0.541882 -0.583630 9 6 0 2.242543 1.260090 0.266190 10 6 0 3.366170 0.212165 0.524274 11 1 0 4.188042 0.735614 1.040746 12 7 0 3.861714 -0.352206 -0.753680 13 6 0 3.325609 0.256789 -1.962554 14 6 0 1.793235 0.184204 -1.974249 15 1 0 1.471309 -0.821614 -2.261840 16 1 0 1.416880 0.875354 -2.738044 17 1 0 3.719051 -0.299816 -2.821491 18 1 0 3.664746 1.304233 -2.099895 19 6 0 5.305040 -0.501814 -0.779123 20 1 0 5.603349 -1.067771 -1.668862 21 1 0 5.850170 0.463705 -0.789900 22 1 0 5.639573 -1.064792 0.099540 23 6 0 1.643560 1.842648 1.519604 24 6 0 0.385031 2.285025 1.555463 25 6 0 -0.502565 2.322514 0.340822 26 6 0 -0.217904 1.226097 -0.737604 27 1 0 -0.372030 1.665135 -1.721990 28 8 0 -1.202933 0.152419 -0.646217 29 1 0 -0.372785 3.289747 -0.163362 30 8 0 -1.866705 2.257007 0.808755 31 6 0 -2.804488 2.764845 -0.024938 32 8 0 -2.542781 3.311040 -1.075077 33 6 0 -4.188054 2.567942 0.545341 34 1 0 -4.380171 1.498418 0.680288 35 1 0 -4.265055 3.041546 1.529671 36 1 0 -4.926729 2.997013 -0.132695 37 1 0 -0.032371 2.723018 2.458578 38 1 0 2.268056 1.909899 2.409139 39 1 0 2.689929 2.082871 -0.311307 40 8 0 -2.619387 -2.172093 0.523737 41 6 0 -3.148170 -2.434132 -0.719128 42 8 0 -2.489467 -2.554050 -1.719853 43 6 0 -4.651806 -2.524651 -0.626080 44 1 0 -5.049589 -2.917037 -1.562871 45 1 0 -4.952323 -3.159516 0.212228 46 1 0 -5.067272 -1.525545 -0.450977 47 1 0 -0.960352 -3.671438 1.874582 48 1 0 1.432879 -3.201113 2.335866 49 1 0 2.884100 -0.640947 2.474368 50 1 0 3.642376 -1.764673 1.354648 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2812605 0.1692487 0.1301396 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2682.1422231984 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 3.06D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.005156 0.000468 -0.006836 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) = -1244.93547337 A.U. after 13 cycles NFock= 13 Conv=0.45D-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 -0.000233822 0.000330115 -0.000393346 2 6 0.000605803 -0.000343507 -0.000266507 3 6 0.000071737 -0.000290096 -0.001221665 4 6 0.000058081 -0.000093323 0.001258193 5 6 0.000360853 -0.000067112 0.000627879 6 6 -0.001096496 0.000323084 -0.000752897 7 6 0.000226392 0.000704095 0.000636105 8 6 -0.000618197 -0.000391001 -0.000453245 9 6 -0.000214473 0.000721153 0.000405852 10 6 0.000292163 -0.000656506 0.000214844 11 1 -0.000119538 0.000188913 0.000114380 12 7 0.000038972 0.000324891 0.000306284 13 6 -0.000196423 -0.000461093 -0.000361085 14 6 0.000340939 0.000091219 0.000358740 15 1 -0.000227487 -0.000077675 -0.000141333 16 1 -0.000117866 -0.000079678 -0.000092251 17 1 0.000027600 0.000127606 -0.000055960 18 1 -0.000021442 -0.000120153 0.000237041 19 6 0.000102210 -0.000523750 -0.000132710 20 1 0.000027585 0.000045516 -0.000054291 21 1 0.000020420 0.000059596 0.000086933 22 1 -0.000074928 0.000080881 0.000005268 23 6 0.000517871 -0.000102806 -0.000512801 24 6 0.000032684 -0.000642331 0.000216611 25 6 0.000622076 0.000670930 -0.001761180 26 6 0.001200820 0.001509988 0.000895078 27 1 -0.000468397 -0.000335371 -0.000080430 28 8 -0.000434139 -0.001101512 0.000572512 29 1 0.000462227 0.000429394 0.000925016 30 8 -0.000090288 -0.001009586 -0.001465803 31 6 -0.001730693 0.000882578 0.000061393 32 8 0.000522842 -0.000383289 0.001259234 33 6 -0.000069328 -0.000139430 0.000292857 34 1 0.000013580 -0.000018362 -0.000143477 35 1 0.000072642 -0.000188148 -0.000121677 36 1 0.000019915 -0.000029953 -0.000178799 37 1 -0.000038557 0.000186452 0.000268798 38 1 -0.000158829 0.000004637 -0.000057824 39 1 0.000363214 0.000051721 0.000078177 40 8 -0.000174974 -0.000629173 0.000272433 41 6 -0.000330281 0.000805702 -0.000401592 42 8 0.000280704 -0.000138142 -0.000266676 43 6 -0.000162039 -0.000084413 0.000223328 44 1 0.000151026 -0.000050589 -0.000194182 45 1 0.000029174 0.000089300 -0.000008967 46 1 0.000305102 0.000033729 -0.000189082 47 1 -0.000108145 0.000081481 -0.000080926 48 1 -0.000015344 0.000119905 0.000090737 49 1 -0.000064760 -0.000027448 0.000000775 50 1 -0.000000186 0.000121562 -0.000019759 ------------------------------------------------------------------- Cartesian Forces: Max 0.001761180 RMS 0.000483415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002383456 RMS 0.000286853 Search for a local minimum. Step number 17 out of a maximum of 300 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 17 DE= -3.35D-04 DEPred=-5.43D-04 R= 6.18D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 1.7463D+00 9.3012D-01 Trust test= 6.18D-01 RLast= 3.10D-01 DXMaxT set to 1.04D+00 ITU= 1 1 0 1 0 -1 1 1 1 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00220 0.00402 0.00525 0.00570 0.00756 Eigenvalues --- 0.00899 0.00952 0.00971 0.01071 0.01274 Eigenvalues --- 0.01303 0.01548 0.01764 0.01796 0.01913 Eigenvalues --- 0.02191 0.02292 0.02579 0.02640 0.02756 Eigenvalues --- 0.02798 0.02817 0.02830 0.02926 0.03061 Eigenvalues --- 0.03486 0.03714 0.03793 0.04065 0.04232 Eigenvalues --- 0.04455 0.04647 0.04800 0.04822 0.04982 Eigenvalues --- 0.05231 0.05412 0.05508 0.05700 0.05779 Eigenvalues --- 0.06206 0.06541 0.07086 0.07164 0.07242 Eigenvalues --- 0.07285 0.07339 0.07407 0.07478 0.07547 Eigenvalues --- 0.08278 0.08373 0.08640 0.09120 0.09253 Eigenvalues --- 0.09340 0.09395 0.10178 0.11046 0.12828 Eigenvalues --- 0.15010 0.15496 0.15668 0.15937 0.15986 Eigenvalues --- 0.15994 0.15998 0.16002 0.16008 0.16017 Eigenvalues --- 0.16022 0.16047 0.16100 0.16638 0.16713 Eigenvalues --- 0.16790 0.17072 0.18921 0.19825 0.20904 Eigenvalues --- 0.21877 0.22495 0.23961 0.24283 0.24374 Eigenvalues --- 0.24656 0.25009 0.25046 0.25129 0.25169 Eigenvalues --- 0.25787 0.26239 0.26563 0.26872 0.27011 Eigenvalues --- 0.28108 0.28880 0.29944 0.30437 0.30810 Eigenvalues --- 0.30856 0.30968 0.31548 0.31776 0.31872 Eigenvalues --- 0.31915 0.31967 0.31986 0.32040 0.32046 Eigenvalues --- 0.32071 0.32076 0.32100 0.32121 0.32130 Eigenvalues --- 0.32167 0.32189 0.32197 0.32220 0.32246 Eigenvalues --- 0.32584 0.33251 0.33273 0.33363 0.33503 Eigenvalues --- 0.34433 0.36102 0.36447 0.37585 0.39298 Eigenvalues --- 0.43371 0.45901 0.46980 0.50247 0.51252 Eigenvalues --- 0.52288 0.53943 0.54142 0.55078 0.56347 Eigenvalues --- 0.58250 0.60483 0.99683 1.00467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-6.01131766D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13000 0.19590 -0.32590 Iteration 1 RMS(Cart)= 0.06236361 RMS(Int)= 0.00129782 Iteration 2 RMS(Cart)= 0.00240025 RMS(Int)= 0.00005171 Iteration 3 RMS(Cart)= 0.00000371 RMS(Int)= 0.00005168 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86207 0.00008 0.00009 0.00057 0.00071 2.86278 R2 2.92766 -0.00028 0.00015 -0.00096 -0.00080 2.92686 R3 2.07975 -0.00005 0.00016 -0.00002 0.00014 2.07989 R4 2.07249 -0.00008 -0.00007 -0.00032 -0.00039 2.07210 R5 2.65723 -0.00006 -0.00031 -0.00056 -0.00088 2.65635 R6 2.61628 0.00062 -0.00059 0.00077 0.00018 2.61646 R7 2.63745 0.00107 -0.00039 0.00174 0.00137 2.63883 R8 2.05462 -0.00007 0.00004 -0.00022 -0.00017 2.05445 R9 2.64445 0.00000 -0.00047 -0.00049 -0.00092 2.64352 R10 2.05250 -0.00014 0.00007 -0.00033 -0.00026 2.05224 R11 2.62312 0.00053 -0.00017 0.00059 0.00043 2.62354 R12 2.63676 -0.00054 0.00076 -0.00038 0.00039 2.63715 R13 2.62101 -0.00026 -0.00028 -0.00115 -0.00138 2.61963 R14 2.58251 -0.00011 0.00013 -0.00024 0.00001 2.58252 R15 2.86189 0.00013 -0.00005 0.00065 0.00053 2.86242 R16 2.91778 0.00003 -0.00057 -0.00028 -0.00092 2.91686 R17 2.95647 0.00027 -0.00064 -0.00081 -0.00144 2.95503 R18 2.94202 0.00022 -0.00081 0.00040 -0.00057 2.94145 R19 2.94415 0.00014 0.00005 0.00034 0.00039 2.94454 R20 2.84666 -0.00014 0.00006 -0.00052 -0.00042 2.84623 R21 2.07924 -0.00036 0.00013 -0.00058 -0.00045 2.07878 R22 2.08403 -0.00005 0.00015 0.00012 0.00027 2.08430 R23 2.80116 0.00024 -0.00090 -0.00111 -0.00202 2.79914 R24 2.75126 0.00014 -0.00032 -0.00040 -0.00073 2.75053 R25 2.74253 0.00024 -0.00039 0.00022 -0.00017 2.74236 R26 2.89910 0.00007 0.00022 0.00053 0.00077 2.89987 R27 2.07214 -0.00013 0.00002 -0.00036 -0.00034 2.07180 R28 2.09667 -0.00016 0.00015 -0.00024 -0.00009 2.09658 R29 2.06838 -0.00013 0.00004 -0.00031 -0.00026 2.06811 R30 2.07243 0.00008 0.00008 0.00038 0.00046 2.07289 R31 2.07089 -0.00005 0.00007 -0.00013 -0.00006 2.07083 R32 2.09539 -0.00005 0.00012 -0.00007 0.00005 2.09544 R33 2.07087 -0.00007 0.00004 -0.00012 -0.00008 2.07079 R34 2.52183 0.00016 -0.00009 0.00023 0.00019 2.52202 R35 2.05780 -0.00005 0.00008 -0.00013 -0.00005 2.05775 R36 2.84376 -0.00021 -0.00043 0.00023 -0.00019 2.84357 R37 2.05423 0.00018 0.00009 0.00043 0.00052 2.05474 R38 2.95557 -0.00002 0.00150 0.00051 0.00196 2.95753 R39 2.07576 -0.00059 -0.00021 0.00018 -0.00003 2.07574 R40 2.72811 -0.00097 0.00088 -0.00244 -0.00156 2.72655 R41 2.05757 0.00052 -0.00025 0.00056 0.00031 2.05787 R42 2.75888 0.00007 0.00096 0.00073 0.00169 2.76057 R43 2.55803 0.00165 -0.00028 0.00039 0.00011 2.55814 R44 2.29087 -0.00053 0.00036 -0.00105 -0.00069 2.29017 R45 2.85233 -0.00030 -0.00021 -0.00036 -0.00056 2.85176 R46 2.06923 -0.00004 -0.00001 0.00001 0.00000 2.06923 R47 2.06935 -0.00011 0.00001 -0.00028 -0.00027 2.06908 R48 2.06099 -0.00013 0.00014 -0.00023 -0.00009 2.06090 R49 2.60000 -0.00106 0.00033 -0.00149 -0.00117 2.59883 R50 2.27531 0.00006 -0.00003 0.00009 0.00006 2.27537 R51 2.85203 -0.00015 -0.00008 -0.00049 -0.00057 2.85146 R52 2.06125 -0.00015 0.00017 -0.00032 -0.00015 2.06111 R53 2.06675 0.00005 -0.00023 0.00012 -0.00010 2.06665 R54 2.07137 -0.00015 0.00019 -0.00034 -0.00015 2.07122 A1 1.96438 0.00004 -0.00052 -0.00253 -0.00315 1.96123 A2 1.88937 0.00006 0.00035 0.00100 0.00138 1.89076 A3 1.94502 -0.00004 -0.00062 -0.00023 -0.00082 1.94420 A4 1.91529 0.00002 -0.00008 0.00092 0.00086 1.91615 A5 1.89135 -0.00007 0.00086 0.00111 0.00201 1.89336 A6 1.85527 -0.00001 0.00004 -0.00012 -0.00010 1.85517 A7 2.17241 0.00020 0.00057 0.00185 0.00250 2.17490 A8 2.06367 -0.00013 -0.00037 -0.00139 -0.00182 2.06185 A9 2.03913 -0.00007 0.00003 -0.00038 -0.00037 2.03875 A10 2.10526 -0.00016 0.00005 -0.00042 -0.00038 2.10488 A11 2.09462 0.00016 -0.00030 0.00044 0.00015 2.09477 A12 2.08314 0.00000 0.00026 -0.00002 0.00025 2.08340 A13 2.11615 -0.00005 0.00006 0.00002 0.00010 2.11625 A14 2.10547 0.00003 -0.00039 -0.00032 -0.00073 2.10474 A15 2.06047 0.00002 0.00037 0.00022 0.00058 2.06104 A16 2.05678 0.00019 -0.00004 0.00056 0.00051 2.05729 A17 2.08652 -0.00007 0.00056 0.00113 0.00169 2.08821 A18 2.13556 -0.00012 -0.00034 -0.00155 -0.00189 2.13367 A19 2.09937 -0.00027 0.00004 -0.00102 -0.00102 2.09835 A20 2.22011 -0.00017 0.00058 0.00028 0.00090 2.22102 A21 1.96176 0.00044 -0.00058 0.00093 0.00033 1.96210 A22 2.13910 0.00036 0.00016 0.00153 0.00173 2.14082 A23 2.23616 -0.00009 0.00053 0.00136 0.00184 2.23800 A24 1.90031 -0.00026 -0.00016 -0.00204 -0.00229 1.89802 A25 1.86434 -0.00001 0.00091 -0.00028 0.00069 1.86502 A26 1.95816 -0.00010 -0.00065 -0.00027 -0.00092 1.95724 A27 1.73275 -0.00001 -0.00092 -0.00176 -0.00275 1.73000 A28 1.89682 0.00009 -0.00039 0.00115 0.00074 1.89755 A29 2.05895 -0.00005 0.00134 0.00179 0.00306 2.06201 A30 1.94664 0.00006 -0.00033 -0.00092 -0.00117 1.94548 A31 1.85286 -0.00007 -0.00001 -0.00115 -0.00123 1.85163 A32 1.94139 0.00028 0.00050 0.00085 0.00130 1.94268 A33 1.91864 -0.00005 0.00011 0.00155 0.00167 1.92031 A34 1.99222 -0.00011 0.00020 -0.00205 -0.00176 1.99046 A35 1.87200 -0.00001 0.00044 0.00115 0.00162 1.87363 A36 1.88516 -0.00004 -0.00121 -0.00020 -0.00144 1.88372 A37 1.96909 0.00006 -0.00032 -0.00290 -0.00329 1.96580 A38 1.88916 -0.00006 0.00005 0.00057 0.00065 1.88981 A39 1.88786 -0.00002 0.00005 0.00036 0.00041 1.88827 A40 1.87109 -0.00017 -0.00018 -0.00181 -0.00198 1.86911 A41 1.93305 0.00011 0.00005 0.00226 0.00232 1.93537 A42 1.91275 0.00008 0.00039 0.00159 0.00198 1.91473 A43 2.01916 0.00007 -0.00016 0.00085 0.00066 2.01982 A44 1.96799 0.00012 0.00029 0.00076 0.00107 1.96907 A45 1.97662 -0.00018 0.00013 -0.00024 -0.00008 1.97654 A46 1.93301 -0.00012 0.00091 0.00023 0.00109 1.93410 A47 1.88175 0.00005 0.00036 0.00023 0.00060 1.88235 A48 1.96614 0.00013 -0.00040 0.00107 0.00069 1.96682 A49 1.90541 0.00009 -0.00008 0.00024 0.00017 1.90559 A50 1.92734 -0.00010 -0.00064 -0.00141 -0.00204 1.92529 A51 1.84686 -0.00004 -0.00017 -0.00035 -0.00053 1.84633 A52 1.95952 0.00010 -0.00027 0.00045 0.00012 1.95965 A53 1.90377 0.00006 0.00014 0.00132 0.00148 1.90525 A54 1.91634 0.00010 0.00013 0.00017 0.00032 1.91667 A55 1.91693 -0.00014 0.00080 0.00016 0.00097 1.91790 A56 1.89470 -0.00011 -0.00056 -0.00143 -0.00197 1.89273 A57 1.87047 -0.00001 -0.00024 -0.00075 -0.00100 1.86947 A58 1.91579 0.00013 0.00009 0.00069 0.00078 1.91657 A59 1.98159 -0.00016 0.00011 -0.00095 -0.00084 1.98075 A60 1.92037 -0.00004 0.00027 0.00021 0.00049 1.92086 A61 1.88386 0.00003 -0.00023 0.00013 -0.00009 1.88377 A62 1.87819 0.00002 -0.00032 0.00023 -0.00010 1.87809 A63 1.88078 0.00002 0.00004 -0.00027 -0.00024 1.88055 A64 2.12416 -0.00038 0.00164 0.00025 0.00174 2.12590 A65 2.06638 0.00016 -0.00031 0.00012 -0.00012 2.06626 A66 2.09257 0.00022 -0.00134 -0.00034 -0.00161 2.09097 A67 2.14458 0.00017 0.00299 0.00343 0.00626 2.15084 A68 2.11532 0.00019 -0.00159 -0.00048 -0.00198 2.11333 A69 2.01979 -0.00036 -0.00139 -0.00264 -0.00395 2.01584 A70 2.01721 0.00014 0.00091 0.00138 0.00196 2.01917 A71 1.89941 0.00025 0.00160 0.00337 0.00507 1.90447 A72 1.86982 0.00017 -0.00609 -0.00183 -0.00786 1.86196 A73 1.85385 0.00009 -0.00100 0.00415 0.00318 1.85703 A74 1.94300 -0.00034 0.00445 0.00000 0.00461 1.94761 A75 1.87588 -0.00033 0.00025 -0.00770 -0.00752 1.86836 A76 1.98492 -0.00020 0.00151 -0.00022 0.00103 1.98595 A77 1.97469 -0.00012 0.00098 -0.00273 -0.00169 1.97300 A78 1.84727 -0.00006 -0.00119 -0.00275 -0.00397 1.84331 A79 1.89120 0.00010 0.00023 0.00207 0.00240 1.89360 A80 1.92793 0.00052 -0.00154 0.00384 0.00245 1.93038 A81 1.83136 -0.00022 -0.00025 -0.00012 -0.00038 1.83098 A82 1.86769 -0.00028 -0.00095 -0.00267 -0.00381 1.86388 A83 2.02414 0.00238 0.00192 0.00042 0.00233 2.02647 A84 2.15674 0.00140 0.00073 0.00036 0.00109 2.15783 A85 1.93199 -0.00087 0.00013 -0.00140 -0.00128 1.93072 A86 2.19438 -0.00053 -0.00086 0.00111 0.00024 2.19463 A87 1.91220 -0.00013 -0.00074 -0.00108 -0.00182 1.91038 A88 1.92587 -0.00018 0.00096 0.00016 0.00112 1.92699 A89 1.91200 -0.00007 0.00012 -0.00067 -0.00055 1.91145 A90 1.87478 0.00005 0.00073 0.00002 0.00075 1.87552 A91 1.91990 0.00016 -0.00063 0.00096 0.00033 1.92022 A92 1.91884 0.00017 -0.00044 0.00063 0.00019 1.91903 A93 2.05571 -0.00052 -0.00050 -0.00279 -0.00329 2.05242 A94 2.16459 -0.00025 0.00033 -0.00080 -0.00049 2.16410 A95 1.91626 -0.00023 0.00015 -0.00058 -0.00045 1.91581 A96 2.20225 0.00048 -0.00048 0.00141 0.00092 2.20317 A97 1.90917 -0.00014 -0.00001 -0.00030 -0.00031 1.90887 A98 1.93460 0.00001 0.00108 -0.00081 0.00027 1.93487 A99 1.91008 -0.00013 -0.00042 -0.00006 -0.00048 1.90960 A100 1.92759 0.00006 0.00027 -0.00014 0.00013 1.92772 A101 1.90378 0.00029 -0.00166 0.00196 0.00029 1.90408 A102 1.87812 -0.00008 0.00070 -0.00060 0.00009 1.87822 D1 3.07689 -0.00015 -0.00593 -0.01477 -0.02068 3.05621 D2 -0.20475 -0.00014 -0.00385 -0.01418 -0.01802 -0.22276 D3 -1.08630 -0.00006 -0.00612 -0.01455 -0.02067 -1.10696 D4 1.91525 -0.00005 -0.00404 -0.01396 -0.01801 1.89724 D5 0.94794 -0.00006 -0.00621 -0.01422 -0.02042 0.92752 D6 -2.33370 -0.00005 -0.00414 -0.01363 -0.01776 -2.35146 D7 0.74095 0.00025 0.00388 0.01614 0.02000 0.76095 D8 2.80851 0.00003 0.00348 0.01252 0.01600 2.82451 D9 -1.40352 0.00008 0.00400 0.01493 0.01894 -1.38458 D10 -1.36422 0.00013 0.00384 0.01591 0.01974 -1.34448 D11 0.70334 -0.00008 0.00344 0.01229 0.01573 0.71907 D12 2.77450 -0.00003 0.00395 0.01469 0.01868 2.79317 D13 2.90002 0.00017 0.00336 0.01494 0.01827 2.91829 D14 -1.31561 -0.00005 0.00296 0.01132 0.01427 -1.30134 D15 0.75555 0.00001 0.00347 0.01372 0.01721 0.77276 D16 2.96820 0.00010 0.00257 0.00306 0.00561 2.97381 D17 -0.15422 0.00010 0.00165 0.00288 0.00453 -0.14970 D18 -0.03514 0.00009 0.00055 0.00255 0.00309 -0.03205 D19 3.12562 0.00009 -0.00037 0.00238 0.00200 3.12763 D20 -2.87071 -0.00008 -0.00394 -0.00365 -0.00757 -2.87827 D21 0.12335 0.00005 0.00071 0.00439 0.00512 0.12848 D22 0.14156 -0.00004 -0.00198 -0.00291 -0.00487 0.13669 D23 3.13562 0.00008 0.00268 0.00512 0.00782 -3.13975 D24 -0.05336 -0.00004 0.00061 -0.00116 -0.00055 -0.05391 D25 3.13973 0.00001 -0.00007 0.00061 0.00054 3.14027 D26 3.06919 -0.00003 0.00152 -0.00098 0.00053 3.06972 D27 -0.02091 0.00002 0.00083 0.00078 0.00162 -0.01929 D28 0.03887 0.00000 -0.00041 0.00019 -0.00021 0.03867 D29 -3.00530 -0.00001 -0.00233 -0.00135 -0.00368 -3.00898 D30 3.13026 -0.00005 0.00023 -0.00154 -0.00131 3.12895 D31 0.08608 -0.00006 -0.00169 -0.00309 -0.00478 0.08130 D32 0.06410 -0.00001 -0.00097 -0.00069 -0.00167 0.06244 D33 -3.00539 -0.00013 -0.00169 -0.00419 -0.00584 -3.01122 D34 3.10536 0.00001 0.00107 0.00106 0.00212 3.10748 D35 0.03587 -0.00011 0.00036 -0.00244 -0.00205 0.03382 D36 -2.08827 -0.00018 0.01000 0.00079 0.01079 -2.07749 D37 1.15530 -0.00021 0.00796 -0.00096 0.00701 1.16231 D38 -0.15972 0.00002 0.00224 0.00210 0.00431 -0.15541 D39 3.10439 -0.00009 -0.00169 -0.00478 -0.00645 3.09794 D40 2.91977 0.00011 0.00290 0.00510 0.00794 2.92770 D41 -0.09930 0.00000 -0.00103 -0.00178 -0.00283 -0.10214 D42 2.87364 -0.00011 -0.00307 -0.00537 -0.00842 2.86523 D43 -0.20062 -0.00020 -0.00376 -0.00857 -0.01226 -0.21288 D44 -0.53551 -0.00004 0.00235 0.00417 0.00648 -0.52903 D45 1.54128 0.00000 0.00208 0.00524 0.00729 1.54857 D46 -2.68369 0.00002 0.00093 0.00311 0.00408 -2.67961 D47 2.47477 0.00011 0.00651 0.01153 0.01798 2.49275 D48 -1.73162 0.00016 0.00624 0.01260 0.01879 -1.71283 D49 0.32659 0.00018 0.00509 0.01047 0.01558 0.34217 D50 0.97871 0.00006 -0.00238 -0.00247 -0.00483 0.97388 D51 -1.19798 0.00008 -0.00293 0.00032 -0.00263 -1.20061 D52 2.99802 -0.00002 -0.00181 -0.00098 -0.00276 2.99526 D53 -1.13749 0.00014 -0.00192 -0.00262 -0.00454 -1.14203 D54 2.96901 0.00015 -0.00246 0.00017 -0.00235 2.96666 D55 0.88182 0.00005 -0.00135 -0.00113 -0.00247 0.87935 D56 2.90840 0.00001 -0.00221 -0.00393 -0.00619 2.90221 D57 0.73171 0.00003 -0.00276 -0.00114 -0.00399 0.72772 D58 -1.35548 -0.00007 -0.00165 -0.00243 -0.00412 -1.35960 D59 -1.76791 0.00004 0.00308 0.01131 0.01435 -1.75356 D60 0.36098 -0.00003 0.00401 0.01273 0.01671 0.37769 D61 2.40582 0.00004 0.00388 0.01270 0.01655 2.42237 D62 0.28968 0.00002 0.00356 0.01153 0.01512 0.30481 D63 2.41858 -0.00005 0.00449 0.01296 0.01748 2.43606 D64 -1.81977 0.00003 0.00436 0.01292 0.01732 -1.80244 D65 2.58883 0.00008 0.00477 0.01415 0.01891 2.60773 D66 -1.56547 0.00001 0.00570 0.01557 0.02126 -1.54420 D67 0.47938 0.00008 0.00557 0.01554 0.02111 0.50048 D68 1.68529 0.00016 -0.00886 -0.01244 -0.02131 1.66398 D69 -2.43030 0.00003 -0.00652 -0.01204 -0.01859 -2.44889 D70 -0.43431 -0.00033 -0.00703 -0.01520 -0.02225 -0.45656 D71 -0.31753 0.00021 -0.00993 -0.01169 -0.02162 -0.33915 D72 1.85007 0.00008 -0.00759 -0.01129 -0.01890 1.83117 D73 -2.43713 -0.00028 -0.00810 -0.01446 -0.02256 -2.45969 D74 -2.53106 0.00007 -0.01024 -0.01406 -0.02429 -2.55535 D75 -0.36346 -0.00006 -0.00790 -0.01366 -0.02157 -0.38503 D76 1.63253 -0.00042 -0.00841 -0.01683 -0.02523 1.60730 D77 -1.16363 -0.00024 -0.00059 -0.00858 -0.00913 -1.17276 D78 3.04147 -0.00009 -0.00034 -0.00639 -0.00671 3.03476 D79 0.95542 -0.00015 -0.00072 -0.00850 -0.00923 0.94620 D80 0.98132 -0.00001 0.00015 -0.00963 -0.00948 0.97184 D81 -1.09677 0.00014 0.00041 -0.00745 -0.00707 -1.10383 D82 3.10037 0.00008 0.00002 -0.00956 -0.00958 3.09079 D83 3.06891 -0.00014 -0.00093 -0.01035 -0.01123 3.05767 D84 0.99082 0.00001 -0.00068 -0.00817 -0.00882 0.98200 D85 -1.09523 -0.00004 -0.00106 -0.01027 -0.01134 -1.10656 D86 -0.55205 -0.00005 0.00756 0.00900 0.01664 -0.53541 D87 2.60260 0.00001 0.00930 0.00643 0.01576 2.61836 D88 -2.64808 -0.00008 0.00706 0.01132 0.01852 -2.62956 D89 0.50657 -0.00002 0.00881 0.00875 0.01764 0.52422 D90 1.55494 0.00003 0.00722 0.01130 0.01856 1.57351 D91 -1.57359 0.00009 0.00896 0.00872 0.01769 -1.55590 D92 2.27061 0.00020 0.00105 0.00749 0.00847 2.27908 D93 -1.69830 0.00013 0.00139 0.00879 0.01013 -1.68817 D94 0.10437 0.00007 0.00139 0.00940 0.01080 0.11516 D95 2.41864 -0.00001 0.00173 0.01070 0.01246 2.43110 D96 -1.95647 0.00016 0.00134 0.00927 0.01059 -1.94588 D97 0.35780 0.00009 0.00169 0.01057 0.01226 0.37006 D98 -0.98919 0.00009 0.00019 -0.00125 -0.00104 -0.99023 D99 -3.07284 0.00001 -0.00046 -0.00182 -0.00226 -3.07510 D100 1.17911 -0.00004 -0.00025 -0.00213 -0.00238 1.17673 D101 2.98372 0.00002 -0.00023 -0.00302 -0.00324 2.98047 D102 0.90007 -0.00005 -0.00088 -0.00359 -0.00447 0.89560 D103 -1.13117 -0.00010 -0.00067 -0.00391 -0.00458 -1.13575 D104 2.98194 -0.00002 0.00001 -0.00323 -0.00321 2.97873 D105 -1.19119 0.00000 -0.00014 -0.00320 -0.00334 -1.19453 D106 0.91820 -0.00010 0.00018 -0.00405 -0.00386 0.91434 D107 -0.96634 0.00002 0.00020 -0.00145 -0.00125 -0.96759 D108 1.14371 0.00005 0.00005 -0.00142 -0.00138 1.14233 D109 -3.03008 -0.00006 0.00037 -0.00227 -0.00190 -3.03198 D110 0.75450 -0.00010 -0.00287 -0.01022 -0.01309 0.74141 D111 -1.36689 -0.00014 -0.00343 -0.01232 -0.01575 -1.38264 D112 2.87637 0.00002 -0.00326 -0.01069 -0.01396 2.86241 D113 2.82385 -0.00005 -0.00193 -0.00965 -0.01158 2.81227 D114 0.70246 -0.00010 -0.00249 -0.01175 -0.01424 0.68822 D115 -1.33746 0.00006 -0.00233 -0.01012 -0.01245 -1.34992 D116 -1.43578 -0.00011 -0.00256 -0.01074 -0.01328 -1.44907 D117 2.72601 -0.00016 -0.00311 -0.01284 -0.01594 2.71007 D118 0.68609 0.00000 -0.00295 -0.01121 -0.01415 0.67193 D119 -0.07103 -0.00005 0.00121 -0.00176 -0.00048 -0.07151 D120 -3.11898 -0.00003 0.00119 -0.00582 -0.00467 -3.12365 D121 3.05731 -0.00011 -0.00056 0.00086 0.00042 3.05773 D122 0.00936 -0.00009 -0.00058 -0.00320 -0.00377 0.00560 D123 0.52134 0.00019 -0.01501 -0.01256 -0.02769 0.49365 D124 -1.56194 -0.00020 -0.01550 -0.02132 -0.03690 -1.59884 D125 2.69797 -0.00002 -0.01336 -0.01304 -0.02650 2.67147 D126 -2.70915 0.00020 -0.01502 -0.00861 -0.02366 -2.73281 D127 1.49076 -0.00019 -0.01551 -0.01738 -0.03287 1.45789 D128 -0.53252 -0.00002 -0.01337 -0.00909 -0.02247 -0.55499 D129 -0.29080 -0.00019 0.01808 0.01836 0.03641 -0.25439 D130 -2.50281 0.00004 0.01549 0.02048 0.03596 -2.46685 D131 1.78324 -0.00003 0.01648 0.01742 0.03375 1.81699 D132 1.81732 0.00028 0.01994 0.02655 0.04645 1.86377 D133 -0.39469 0.00051 0.01735 0.02867 0.04600 -0.34869 D134 -2.39183 0.00044 0.01834 0.02560 0.04379 -2.34804 D135 -2.42901 -0.00024 0.02195 0.01977 0.04174 -2.38727 D136 1.64216 -0.00001 0.01936 0.02189 0.04129 1.68346 D137 -0.35498 -0.00009 0.02035 0.01882 0.03908 -0.31589 D138 2.72624 0.00069 0.09694 0.00352 0.10065 2.82689 D139 -1.33596 0.00076 0.09676 0.00395 0.10058 -1.23538 D140 0.68740 0.00048 0.09810 0.00441 0.10245 0.78986 D141 0.40731 0.00027 0.00694 0.01492 0.02181 0.42912 D142 -1.74863 0.00025 0.00677 0.01468 0.02164 -1.72698 D143 2.49991 0.00000 0.00738 0.01045 0.01785 2.51776 D144 -0.06584 0.00087 -0.00088 -0.00071 -0.00159 -0.06742 D145 3.08777 0.00030 -0.00084 -0.00661 -0.00745 3.08032 D146 -1.04934 0.00033 -0.00491 -0.00591 -0.01082 -1.06015 D147 1.01135 0.00020 -0.00390 -0.00644 -0.01034 1.00101 D148 3.12626 0.00025 -0.00375 -0.00599 -0.00974 3.11652 D149 2.10458 -0.00027 -0.00488 -0.01196 -0.01684 2.08775 D150 -2.11791 -0.00040 -0.00387 -0.01249 -0.01636 -2.13427 D151 -0.00300 -0.00035 -0.00372 -0.01204 -0.01576 -0.01876 D152 0.05755 0.00003 -0.00252 -0.00281 -0.00534 0.05222 D153 -3.07059 -0.00019 0.00108 -0.00525 -0.00416 -3.07475 D154 -2.95452 0.00015 0.00764 -0.00438 0.00326 -2.95126 D155 -0.82489 0.00014 0.00867 -0.00528 0.00340 -0.82150 D156 1.24388 -0.00004 0.00993 -0.00655 0.00337 1.24725 D157 0.20089 -0.00008 0.01134 -0.00686 0.00448 0.20537 D158 2.33051 -0.00009 0.01238 -0.00776 0.00462 2.33513 D159 -1.88391 -0.00027 0.01363 -0.00903 0.00460 -1.87931 Item Value Threshold Converged? Maximum Force 0.002383 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.408890 0.001800 NO RMS Displacement 0.063341 0.001200 NO Predicted change in Energy=-1.273938D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051627 0.043234 -0.086840 2 6 0 0.045065 -0.019356 1.426772 3 6 0 1.197891 -0.089572 2.228023 4 6 0 1.110276 0.056727 3.613979 5 6 0 -0.109204 0.339676 4.238245 6 6 0 -1.242348 0.424743 3.440636 7 6 0 -1.161237 0.159574 2.082405 8 6 0 -2.547559 0.267404 1.481671 9 6 0 -2.381616 0.900234 0.083639 10 6 0 -1.376041 -0.008462 -0.685139 11 1 0 -1.330152 0.363932 -1.722322 12 7 0 -1.828588 -1.418870 -0.680417 13 6 0 -3.149293 -1.656769 -0.116790 14 6 0 -3.231087 -1.129955 1.322167 15 1 0 -2.758417 -1.841295 2.006483 16 1 0 -4.288133 -1.061577 1.607172 17 1 0 -3.323767 -2.739143 -0.114601 18 1 0 -3.962471 -1.221199 -0.733176 19 6 0 -1.622326 -2.080396 -1.955487 20 1 0 -1.815593 -3.154120 -1.852398 21 1 0 -2.273289 -1.692508 -2.765033 22 1 0 -0.581704 -1.960302 -2.277188 23 6 0 -1.954868 2.341300 0.182339 24 6 0 -2.315293 3.112790 1.209977 25 6 0 -3.240763 2.651151 2.302992 26 6 0 -3.233309 1.113375 2.593842 27 1 0 -4.254029 0.796267 2.802291 28 8 0 -2.492643 0.825648 3.819668 29 1 0 -4.273486 2.910813 2.033521 30 8 0 -2.905667 3.415680 3.479832 31 6 0 -3.839373 3.440917 4.459672 32 8 0 -4.930933 2.923882 4.360215 33 6 0 -3.329348 4.199446 5.660446 34 1 0 -2.434161 3.704540 6.051230 35 1 0 -3.044136 5.217566 5.375994 36 1 0 -4.103793 4.230536 6.427673 37 1 0 -2.014316 4.156374 1.261163 38 1 0 -1.345069 2.756667 -0.618504 39 1 0 -3.336810 0.866458 -0.460935 40 8 0 -0.134290 0.636110 5.601687 41 6 0 -0.859037 -0.196928 6.421492 42 8 0 -1.425956 -1.188935 6.041600 43 6 0 -0.843344 0.336068 7.833065 44 1 0 -1.248391 -0.418023 8.509002 45 1 0 0.171060 0.613125 8.133454 46 1 0 -1.463736 1.237907 7.888836 47 1 0 2.000851 0.001232 4.233002 48 1 0 2.171243 -0.242301 1.768459 49 1 0 0.550216 0.975601 -0.392604 50 1 0 0.639266 -0.775721 -0.518498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514920 0.000000 3 C 2.586532 1.405682 0.000000 4 C 3.849283 2.433996 1.396408 0.000000 5 C 4.338215 2.838500 2.435928 1.398892 0.000000 6 C 3.776640 2.431113 2.773034 2.387535 1.388320 7 C 2.488012 1.384571 2.376713 2.741545 2.405588 8 C 3.044052 2.609013 3.835736 4.239208 3.680965 9 C 2.585379 2.922060 4.288469 5.036677 4.768525 10 C 1.548829 2.545550 3.888215 4.966733 5.095663 11 H 2.164939 3.457589 4.711888 5.875897 6.084378 12 N 2.454646 3.147929 4.402911 5.408894 5.499272 13 C 3.624472 3.907381 5.181917 5.915964 5.673999 14 C 3.760039 3.460859 4.638838 5.050549 4.517685 15 H 3.978668 3.393382 4.332434 4.599273 4.093376 16 H 4.787882 4.460424 5.605954 5.866916 5.133177 17 H 4.374435 4.595879 5.740515 6.432724 6.225738 18 H 4.257878 4.708518 6.056287 6.801735 6.480665 19 C 3.286909 4.297413 5.423907 6.561506 6.819722 20 H 4.102046 4.903238 5.926413 6.982229 7.225946 21 H 3.948513 5.073995 6.288807 7.429678 7.606506 22 H 3.035274 4.228407 5.192640 6.452677 6.925606 23 C 3.062611 3.334822 4.475918 5.137171 4.885012 24 C 4.087324 3.927929 4.861481 5.182014 4.661265 25 C 4.832429 4.323892 5.217167 5.232711 4.346813 26 C 4.372879 3.659627 4.606131 4.585185 3.614237 27 H 5.239544 4.586884 5.553191 5.475539 4.410217 28 O 4.727187 3.588865 4.122015 3.689793 2.468229 29 H 5.605850 5.253944 6.243085 6.295121 5.367756 30 O 5.730631 4.972057 5.540127 5.237209 4.225778 31 C 6.881490 6.021697 6.543595 6.055325 4.856015 32 O 7.273262 6.482924 7.154693 6.728570 5.471935 33 C 7.857250 6.863596 7.118503 6.407839 5.223965 34 H 7.567047 6.434250 6.496460 5.640014 4.473773 35 H 8.136339 7.250163 7.488005 6.855515 5.805352 36 H 8.788624 7.764253 8.025475 7.247350 5.990754 37 H 4.796160 4.658883 5.411206 5.666209 5.201889 38 H 3.097764 3.717785 4.761347 5.588587 5.563921 39 H 3.507015 3.973057 5.357985 6.085816 5.725140 40 O 5.722360 4.229861 3.699045 2.415701 1.395520 41 C 6.576122 5.078993 4.672009 3.438702 2.369971 42 O 6.423338 4.982816 4.757788 3.725250 2.706026 43 C 7.975689 6.477360 5.980326 4.657826 3.669019 44 H 8.705820 7.210405 6.748546 5.454351 4.484553 45 H 8.240891 6.737618 6.035088 4.649448 3.914841 46 H 8.205790 6.753923 6.394629 5.127878 3.996048 47 H 4.739438 3.420592 2.161696 1.085998 2.137031 48 H 2.831331 2.164968 1.087170 2.149654 3.411595 49 H 1.100632 2.134302 2.902027 4.148578 4.720593 50 H 1.096510 2.170077 2.885522 4.241719 4.942764 6 7 8 9 10 6 C 0.000000 7 C 1.386248 0.000000 8 C 2.359212 1.514727 0.000000 9 C 3.576794 2.456210 1.543536 0.000000 10 C 4.150610 2.780949 2.478633 1.558181 0.000000 11 H 5.164063 3.813954 3.428844 2.157473 1.102965 12 N 4.552545 3.251158 2.834618 2.503570 1.481240 13 C 4.541411 3.476770 2.572859 2.677268 2.486837 14 C 3.295464 2.554432 1.563735 2.525317 2.954357 15 H 3.080615 2.561293 2.183232 3.369761 3.537664 16 H 3.853252 3.390359 2.193522 3.131240 3.852794 17 H 5.194439 4.231540 3.491405 3.764574 3.402319 18 H 5.246799 4.204871 3.020506 2.768892 2.857037 19 C 5.961397 4.640544 4.264068 3.690354 2.442817 20 H 6.415067 5.185694 4.833075 4.528400 3.383913 21 H 6.637463 5.307026 4.685186 3.853437 2.822592 22 H 6.230442 4.882191 4.791271 4.122602 2.641074 23 C 3.846735 3.000005 2.518052 1.506163 2.570785 24 C 3.654127 3.288535 2.867749 2.483635 3.770394 25 C 3.200749 3.252852 2.614832 2.954552 4.413576 26 C 2.270507 2.337688 1.556549 2.659310 3.931880 27 H 3.100926 3.238669 2.221660 3.302698 4.592665 28 O 1.366611 2.287876 2.404347 3.738423 4.715488 29 H 4.165131 4.154251 3.204836 3.379888 4.930362 30 O 3.422553 3.949438 3.746002 4.258665 5.604595 31 C 4.108561 4.857058 4.539654 5.265909 6.665980 32 O 4.549393 5.200041 4.585124 5.374317 6.833118 33 C 4.850928 5.815810 5.790881 6.548570 7.860556 34 H 4.358059 5.471625 5.719059 6.593864 7.764320 35 H 5.473865 6.322683 6.317946 6.862020 8.175038 36 H 5.620882 6.641741 6.526195 7.369097 8.717903 37 H 4.389887 4.168524 3.931546 3.481942 4.641265 38 H 4.682418 3.751479 3.471764 2.239146 2.766105 39 H 4.450184 3.420728 2.180710 1.100044 2.158789 40 O 2.437747 3.696897 4.788982 5.963983 6.440621 41 C 3.069023 4.364183 5.241045 6.609871 7.127904 42 O 3.066379 4.190915 4.916490 6.385547 6.829716 43 C 4.411405 5.762143 6.576418 7.920743 8.541795 44 H 5.137959 6.453089 7.179208 8.602833 9.204143 45 H 4.904666 6.212561 7.194209 8.449740 8.974824 46 H 4.527332 5.913455 6.570260 7.866234 8.664536 47 H 3.365344 3.827393 5.322472 6.101756 5.965869 48 H 3.859239 3.371274 4.754907 4.987236 4.319495 49 H 4.267372 3.117795 3.689263 2.971216 2.182756 50 H 4.544923 3.298679 3.904438 3.506724 2.162849 11 12 13 14 15 11 H 0.000000 12 N 2.124238 0.000000 13 C 3.157569 1.455518 0.000000 14 C 3.887695 2.461873 1.534543 0.000000 15 H 4.561464 2.874448 2.166823 1.094399 0.000000 16 H 4.676245 3.377881 2.150176 1.096928 1.762794 17 H 4.023475 2.073363 1.096349 2.159254 2.371655 18 H 3.228027 2.143668 1.109464 2.183502 3.056140 19 C 2.472746 1.451195 2.427322 3.772859 4.128568 20 H 3.553768 2.093992 2.652009 4.022279 4.183705 21 H 2.491124 2.149014 2.789596 4.235451 4.798421 22 H 2.504020 2.097033 3.369267 4.545774 4.806461 23 C 2.815668 3.859944 4.183382 3.870085 4.633280 24 C 4.138249 4.934208 5.020414 4.341907 5.037235 25 C 5.008489 5.240232 4.941851 3.906261 4.527985 26 C 4.776290 4.371072 3.876633 2.578700 3.049687 27 H 5.404452 4.787363 3.969743 2.635813 3.134789 28 O 5.681393 5.072435 4.699925 3.256869 3.235871 29 H 5.408898 5.664728 5.172084 4.233253 4.987855 30 O 6.233604 6.468434 6.222924 5.042243 5.461522 31 C 7.347181 7.353998 6.885246 5.577349 5.923543 32 O 7.517728 7.341117 6.648322 5.343483 5.741672 33 C 8.556472 8.603737 8.228252 6.872615 7.082934 34 H 8.532679 8.481221 8.203628 6.809660 6.871783 35 H 8.768215 9.066418 8.799899 7.533889 7.827053 36 H 9.437486 9.360411 8.854458 7.454038 7.630472 37 H 4.873589 5.906569 6.081081 5.424899 6.089435 38 H 2.635112 4.203895 4.794305 4.735937 5.479905 39 H 2.422872 2.746931 2.553482 2.678861 3.708721 40 O 7.425987 6.823372 6.859192 5.569868 5.094023 41 C 8.176688 7.271195 7.079940 5.700901 5.079754 42 O 7.918274 6.737988 6.412061 5.053218 4.299209 43 C 9.567820 8.748135 8.514047 7.088182 6.508262 44 H 10.261487 9.261950 8.919204 7.489227 6.825587 45 H 9.972565 9.263472 9.178436 7.810670 7.221204 46 H 9.651738 8.979069 8.678151 7.200795 6.764597 47 H 6.833228 6.389285 6.942164 6.093087 5.568027 48 H 4.981248 4.835281 5.819191 5.492929 5.187965 49 H 2.382871 3.387482 4.548825 4.655326 4.963625 50 H 2.574220 2.555418 3.910344 4.300367 4.365229 16 17 18 19 20 16 H 0.000000 17 H 2.590122 0.000000 18 H 2.368282 1.759186 0.000000 19 C 4.564763 2.591855 2.776426 0.000000 20 H 4.739284 2.338105 3.098053 1.095839 0.000000 21 H 4.855290 3.037061 2.684010 1.108862 1.782891 22 H 5.443673 3.578028 3.789437 1.095814 1.768652 23 C 4.365071 5.270006 4.190469 4.922630 5.861672 24 C 4.634135 6.084131 5.027176 6.121238 6.992997 25 C 3.919886 5.908208 4.973356 6.568221 7.280079 26 C 2.610860 4.710174 4.129280 5.787213 6.323803 27 H 2.209312 4.676834 4.081017 6.151220 6.574014 28 O 3.417682 5.373731 5.203688 6.523417 6.961989 29 H 3.995232 6.118693 4.982455 6.917587 7.610849 30 O 5.046177 7.139790 6.353496 7.835593 8.531308 31 C 5.348888 7.706034 6.979695 8.749541 9.350531 32 O 4.886341 7.394377 6.637939 8.710785 9.232768 33 C 6.710191 9.027470 8.406106 10.017623 10.621168 34 H 6.775156 8.962696 8.522135 9.911210 10.482899 35 H 7.428270 9.671300 8.923171 10.441859 11.128526 36 H 7.160844 9.590945 9.001063 10.782529 11.328221 37 H 5.702366 7.152310 6.057308 7.028356 7.948400 38 H 5.309826 5.862858 4.763125 5.026090 6.056508 39 H 2.983187 3.622221 2.196333 3.722512 4.518332 40 O 6.007721 7.364852 7.631189 8.167285 8.529713 41 C 5.973609 7.433590 7.865730 8.619968 8.838396 42 O 5.279435 6.625982 7.234122 8.049016 8.144259 43 C 7.251326 8.875518 9.248487 10.112461 10.340931 44 H 7.568979 9.168495 9.665876 10.602303 10.731567 45 H 8.079690 9.564618 9.953288 10.595189 10.856158 46 H 7.261141 9.128617 9.307522 10.389754 10.691368 47 H 6.897526 7.400193 7.856110 7.467127 7.845609 48 H 6.513123 6.322600 6.696182 5.624725 6.122430 49 H 5.617724 5.374417 5.030533 4.062224 4.978217 50 H 5.373960 4.441147 4.628230 2.980254 3.669115 21 22 23 24 25 21 H 0.000000 22 H 1.780777 0.000000 23 C 5.005996 5.141851 0.000000 24 C 6.236454 6.395460 1.334595 0.000000 25 C 6.744498 7.022403 2.499340 1.504755 0.000000 26 C 6.124717 6.340775 2.992918 2.599134 1.565057 27 H 6.411897 6.847317 3.812796 3.414739 2.171774 28 O 7.053192 6.970284 3.977004 3.474616 2.488464 29 H 6.943880 7.479253 3.021127 2.133903 1.098433 30 O 8.092702 8.212506 3.596077 2.364852 1.442826 31 C 9.000057 9.228805 4.801676 3.604303 2.373464 32 O 8.896251 9.318056 5.162462 4.098934 2.676420 33 C 10.335331 10.416240 5.945717 4.692099 3.698318 34 H 10.338302 10.241317 6.044173 4.878732 3.976119 35 H 10.706056 10.777595 6.036014 4.724086 4.008552 36 H 11.087788 11.247497 6.869592 5.627828 4.500253 37 H 7.105402 7.210133 2.112318 1.087324 2.203469 38 H 5.026364 5.058039 1.088914 2.100357 3.484240 39 H 3.603922 4.345107 2.121019 2.980176 3.291450 40 O 8.944259 8.307719 5.965862 5.493435 4.959028 41 C 9.414304 8.879946 6.824256 6.343091 5.544928 42 O 8.861621 8.397023 6.860994 6.529957 5.658355 43 C 10.884830 10.371064 7.986866 7.330901 6.456697 44 H 11.392040 10.916271 8.800357 8.178061 7.204439 45 H 11.404727 10.750379 8.409898 7.769479 7.056088 46 H 11.079153 10.693670 7.800563 6.989098 6.029655 47 H 8.373142 7.273223 6.126295 6.119605 6.182356 48 H 6.512258 5.186280 5.120113 5.630057 6.160162 49 H 4.551858 3.667755 2.910522 3.917522 4.944212 50 H 3.790830 2.446833 4.115400 5.180498 5.895666 26 27 28 29 30 26 C 0.000000 27 H 1.088980 0.000000 28 O 1.460830 2.034307 0.000000 29 H 2.150979 2.250042 3.272559 0.000000 30 O 2.488561 3.022989 2.644682 2.053688 0.000000 31 C 3.044025 3.148496 3.010468 2.521046 1.353709 32 O 3.046299 2.722512 3.261907 2.417833 2.262442 33 C 4.351680 4.539351 3.933325 3.963150 2.355604 34 H 4.393894 4.724995 3.642980 4.489444 2.630180 35 H 4.961909 5.256964 4.692039 4.243176 2.619427 36 H 5.017240 4.996016 4.581567 4.591192 3.284702 37 H 3.538618 4.322234 4.227113 2.692918 2.503123 38 H 4.072471 4.899699 4.974247 3.953811 4.434650 39 H 3.066487 3.390407 4.363238 3.358431 4.713179 40 O 4.344978 4.983425 2.961983 5.919378 4.461929 41 C 4.690946 5.060734 3.237872 6.369522 5.088516 42 O 4.522631 4.736259 3.183291 6.401645 5.473087 43 C 5.810817 6.095346 4.366603 7.213175 5.717327 44 H 6.424500 6.563148 5.008465 7.884428 6.537308 45 H 6.521295 6.930819 5.074369 7.889395 6.243138 46 H 5.584252 5.818396 4.217432 6.706566 5.124566 47 H 5.596440 6.465488 4.587155 7.257457 6.024918 48 H 5.632788 6.590262 5.205747 7.179618 6.487267 49 H 4.822127 5.772373 5.198530 5.735785 5.735231 50 H 5.315278 6.119078 5.585062 6.651200 6.791246 31 32 33 34 35 31 C 0.000000 32 O 1.211908 0.000000 33 C 1.509089 2.425436 0.000000 34 H 2.139433 3.114937 1.094991 0.000000 35 H 2.151402 3.138917 1.094909 1.765577 0.000000 36 H 2.136924 2.581838 1.090583 1.790546 1.789729 37 H 3.751422 4.430555 4.591825 4.829614 4.372470 38 H 5.698914 6.137917 6.741230 6.824216 6.699019 39 H 5.576090 5.478842 6.969947 7.160850 7.286119 40 O 4.785267 5.457375 4.786357 3.860927 5.432115 41 C 5.095592 5.528893 5.099974 4.223690 5.931649 42 O 5.455512 5.659256 5.727375 4.996265 6.641144 43 C 5.476865 5.955321 5.081946 4.129435 5.891494 44 H 6.164550 6.476254 5.810824 4.943907 6.693302 45 H 6.129980 6.753315 5.588410 4.547491 6.256352 46 H 4.717634 5.226388 4.149330 3.225336 4.964848 47 H 6.781668 7.523808 6.933514 6.057208 7.346323 48 H 7.545609 8.196513 8.070513 7.424919 8.368072 49 H 6.992199 7.511863 7.879315 7.607668 8.011888 50 H 7.913306 8.277440 8.870260 8.525257 9.177797 36 37 38 39 40 36 H 0.000000 37 H 5.573531 0.000000 38 H 7.709180 2.437256 0.000000 39 H 7.704428 3.941846 2.750409 0.000000 40 O 5.418405 5.896347 6.682329 6.860363 0.000000 41 C 5.489164 6.849446 7.649934 7.391749 1.375242 42 O 6.057271 7.195212 7.741530 7.082299 2.278752 43 C 5.269966 7.691281 8.805682 8.676930 2.360472 44 H 5.839037 8.604820 9.664334 9.298986 3.287080 45 H 5.854035 8.034854 9.137296 9.286164 2.550218 46 H 4.249791 7.262689 8.642659 8.565341 2.713050 47 H 7.744048 6.497584 6.505744 7.160466 2.614421 48 H 9.005034 6.092995 5.201523 6.044683 4.558588 49 H 8.875279 4.407843 2.610619 3.889158 6.042791 50 H 9.788182 5.876584 4.052820 4.302237 6.328374 41 42 43 44 45 41 C 0.000000 42 O 1.204074 0.000000 43 C 1.508929 2.423720 0.000000 44 H 2.134988 2.591121 1.090692 0.000000 45 H 2.155945 3.189629 1.093622 1.794197 0.000000 46 H 2.139512 3.050127 1.096044 1.781315 1.767130 47 H 3.606622 4.053459 4.600219 5.386792 4.351560 48 H 5.552961 5.665306 6.797182 7.560403 6.726489 49 H 7.056396 7.070322 8.367355 9.187805 8.542179 50 H 7.123438 6.889903 8.554694 9.229677 8.775214 46 47 48 49 50 46 H 0.000000 47 H 5.186315 0.000000 48 H 7.270703 2.482401 0.000000 49 H 8.526844 4.944690 2.963310 0.000000 50 H 8.897223 5.003430 2.803865 1.758098 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.880143 -0.931761 1.453561 2 6 0 1.489496 -1.414245 1.095386 3 6 0 0.834129 -2.492395 1.715088 4 6 0 -0.516215 -2.743291 1.462945 5 6 0 -1.270444 -1.898252 0.642002 6 6 0 -0.622592 -0.824947 0.045566 7 6 0 0.743655 -0.656282 0.208678 8 6 0 1.184907 0.548879 -0.595861 9 6 0 2.274795 1.264162 0.230589 10 6 0 3.373277 0.195798 0.513189 11 1 0 4.211768 0.715600 1.006415 12 7 0 3.842581 -0.425283 -0.747003 13 6 0 3.323730 0.163276 -1.972942 14 6 0 1.789323 0.144227 -1.980132 15 1 0 1.430656 -0.853659 -2.250853 16 1 0 1.437280 0.835218 -2.755921 17 1 0 3.695331 -0.432234 -2.815119 18 1 0 3.696886 1.193978 -2.144173 19 6 0 5.279109 -0.629439 -0.772946 20 1 0 5.552386 -1.235967 -1.643754 21 1 0 5.858915 0.314640 -0.818916 22 1 0 5.597595 -1.173731 0.123224 23 6 0 1.696598 1.892862 1.471133 24 6 0 0.442952 2.348966 1.509648 25 6 0 -0.467443 2.360951 0.311598 26 6 0 -0.193067 1.253898 -0.760110 27 1 0 -0.334837 1.687594 -1.748890 28 8 0 -1.191609 0.191522 -0.669022 29 1 0 -0.368477 3.324818 -0.205822 30 8 0 -1.817165 2.288383 0.816305 31 6 0 -2.795094 2.661137 -0.042321 32 8 0 -2.582778 3.102267 -1.150946 33 6 0 -4.154790 2.456798 0.579628 34 1 0 -4.291581 1.396692 0.817261 35 1 0 -4.233727 3.016504 1.517351 36 1 0 -4.927075 2.786077 -0.116449 37 1 0 0.042700 2.815796 2.406388 38 1 0 2.332289 1.982193 2.350708 39 1 0 2.739077 2.061581 -0.368294 40 8 0 -2.649364 -2.086466 0.538895 41 6 0 -3.161353 -2.378053 -0.703737 42 8 0 -2.488209 -2.530428 -1.690374 43 6 0 -4.666696 -2.452252 -0.630892 44 1 0 -5.053727 -2.870007 -1.561105 45 1 0 -4.985925 -3.057873 0.221941 46 1 0 -5.074858 -1.444395 -0.493271 47 1 0 -1.022093 -3.577018 1.940836 48 1 0 1.374084 -3.129958 2.410718 49 1 0 2.863988 -0.569753 2.492830 50 1 0 3.607761 -1.751560 1.424634 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2890923 0.1690107 0.1321232 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2690.4319368127 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 3.04D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.008807 -0.000488 0.003612 Ang= 1.09 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) = -1244.93564958 A.U. after 12 cycles NFock= 12 Conv=0.59D-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 -0.000216809 0.000084839 0.000063874 2 6 0.000465006 -0.000155454 -0.000434409 3 6 0.000044828 -0.000198303 -0.000833208 4 6 0.000335952 0.000055109 0.000760504 5 6 -0.000100652 0.000100821 0.000543448 6 6 -0.000150856 0.000158407 -0.000384439 7 6 -0.000021486 0.000088016 0.000298948 8 6 0.000021670 0.000200444 -0.000384087 9 6 -0.000543571 0.000458112 0.000557412 10 6 0.000588988 0.000057038 -0.000224493 11 1 -0.000025795 0.000028577 -0.000023271 12 7 0.000111170 0.000098417 0.000388697 13 6 -0.000463154 -0.000159674 -0.000131300 14 6 0.000035428 -0.000080721 0.000293957 15 1 -0.000052885 0.000032355 -0.000057440 16 1 0.000024848 0.000073311 -0.000010105 17 1 0.000064363 0.000025508 -0.000071238 18 1 0.000075384 0.000003228 -0.000023587 19 6 0.000092490 -0.000313816 -0.000296258 20 1 0.000021803 0.000053525 0.000050237 21 1 0.000027520 0.000023712 0.000051129 22 1 -0.000046911 0.000081548 0.000001482 23 6 0.000244769 -0.000140793 0.000023674 24 6 -0.000245391 -0.000390092 -0.000276952 25 6 0.000182845 0.000881971 -0.000372575 26 6 0.000172080 -0.000066748 0.000361678 27 1 -0.000016631 0.000039053 -0.000056165 28 8 -0.000580152 -0.000362684 -0.000058973 29 1 0.000225775 -0.000081349 0.000008467 30 8 0.000776906 -0.000628902 -0.000372117 31 6 -0.001212548 0.000244882 0.000393927 32 8 0.000252260 0.000231698 0.000331998 33 6 -0.000141236 0.000059988 0.000322219 34 1 0.000053185 -0.000061023 -0.000072587 35 1 0.000140002 -0.000126741 -0.000096564 36 1 0.000007143 -0.000005618 -0.000092711 37 1 -0.000211198 0.000102958 0.000159866 38 1 -0.000090828 -0.000085632 -0.000095047 39 1 0.000146224 -0.000236044 -0.000007921 40 8 0.000210912 -0.000449228 -0.000231407 41 6 -0.000665934 0.000612255 -0.000062492 42 8 0.000374592 -0.000167269 -0.000071188 43 6 -0.000198168 -0.000179430 0.000333937 44 1 0.000097972 -0.000019267 -0.000106482 45 1 0.000065060 0.000065407 -0.000005808 46 1 0.000215043 0.000041797 -0.000118999 47 1 -0.000057122 0.000022371 0.000013946 48 1 0.000053465 0.000078615 0.000120022 49 1 -0.000115053 -0.000100904 -0.000038216 50 1 0.000028696 0.000005732 -0.000069383 ------------------------------------------------------------------- Cartesian Forces: Max 0.001212548 RMS 0.000280156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001231173 RMS 0.000160692 Search for a local minimum. Step number 18 out of a maximum of 300 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 18 DE= -1.76D-04 DEPred=-1.27D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 1.7463D+00 8.1138D-01 Trust test= 1.38D+00 RLast= 2.70D-01 DXMaxT set to 1.04D+00 ITU= 1 1 1 0 1 0 -1 1 1 1 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00176 0.00400 0.00522 0.00568 0.00755 Eigenvalues --- 0.00850 0.00952 0.01002 0.01078 0.01275 Eigenvalues --- 0.01303 0.01548 0.01776 0.01819 0.01907 Eigenvalues --- 0.02201 0.02293 0.02575 0.02645 0.02755 Eigenvalues --- 0.02793 0.02827 0.02845 0.02914 0.03049 Eigenvalues --- 0.03493 0.03719 0.03781 0.04066 0.04235 Eigenvalues --- 0.04531 0.04620 0.04796 0.04864 0.04984 Eigenvalues --- 0.05123 0.05321 0.05574 0.05723 0.05784 Eigenvalues --- 0.06408 0.06570 0.07095 0.07172 0.07263 Eigenvalues --- 0.07294 0.07362 0.07410 0.07475 0.07539 Eigenvalues --- 0.08318 0.08385 0.08676 0.09117 0.09255 Eigenvalues --- 0.09324 0.09387 0.10157 0.11063 0.12835 Eigenvalues --- 0.14976 0.15467 0.15642 0.15936 0.15987 Eigenvalues --- 0.15991 0.15997 0.16002 0.16006 0.16017 Eigenvalues --- 0.16022 0.16047 0.16079 0.16627 0.16719 Eigenvalues --- 0.16777 0.17129 0.18895 0.19788 0.20909 Eigenvalues --- 0.21801 0.22500 0.23965 0.24304 0.24397 Eigenvalues --- 0.24702 0.24938 0.25018 0.25127 0.25188 Eigenvalues --- 0.25674 0.26327 0.26565 0.26834 0.27002 Eigenvalues --- 0.28098 0.28869 0.29925 0.30434 0.30803 Eigenvalues --- 0.30850 0.31000 0.31583 0.31768 0.31829 Eigenvalues --- 0.31913 0.31967 0.31986 0.32040 0.32049 Eigenvalues --- 0.32071 0.32085 0.32095 0.32105 0.32130 Eigenvalues --- 0.32165 0.32186 0.32197 0.32211 0.32237 Eigenvalues --- 0.32603 0.33255 0.33275 0.33359 0.33503 Eigenvalues --- 0.34329 0.36010 0.36269 0.37622 0.40044 Eigenvalues --- 0.43556 0.45897 0.47104 0.50243 0.51134 Eigenvalues --- 0.52238 0.53961 0.54139 0.54865 0.55813 Eigenvalues --- 0.56727 0.61299 0.99685 1.00439 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-2.06060444D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13354 -0.03583 -0.11518 0.01746 Iteration 1 RMS(Cart)= 0.03483041 RMS(Int)= 0.00023573 Iteration 2 RMS(Cart)= 0.00050514 RMS(Int)= 0.00002238 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86278 -0.00004 0.00022 -0.00013 0.00011 2.86289 R2 2.92686 -0.00019 -0.00016 -0.00101 -0.00116 2.92570 R3 2.07989 -0.00013 0.00011 -0.00033 -0.00022 2.07968 R4 2.07210 0.00004 -0.00013 0.00007 -0.00006 2.07205 R5 2.65635 0.00015 -0.00041 -0.00009 -0.00051 2.65585 R6 2.61646 0.00054 -0.00008 0.00078 0.00069 2.61715 R7 2.63883 0.00082 0.00008 0.00157 0.00166 2.64049 R8 2.05445 -0.00001 -0.00003 -0.00004 -0.00006 2.05439 R9 2.64352 0.00025 -0.00060 0.00026 -0.00033 2.64319 R10 2.05224 -0.00004 -0.00001 -0.00009 -0.00010 2.05214 R11 2.62354 0.00036 0.00008 0.00061 0.00069 2.62423 R12 2.63715 -0.00028 0.00059 -0.00075 -0.00016 2.63699 R13 2.61963 -0.00003 -0.00048 -0.00047 -0.00094 2.61869 R14 2.58252 0.00024 -0.00042 0.00077 0.00040 2.58292 R15 2.86242 0.00024 0.00004 0.00109 0.00109 2.86351 R16 2.91686 -0.00023 0.00004 -0.00157 -0.00156 2.91530 R17 2.95503 0.00006 -0.00076 -0.00044 -0.00120 2.95383 R18 2.94145 0.00016 0.00017 -0.00009 0.00002 2.94147 R19 2.94454 0.00033 0.00013 0.00143 0.00156 2.94609 R20 2.84623 -0.00024 0.00013 -0.00060 -0.00046 2.84578 R21 2.07878 -0.00011 0.00006 -0.00027 -0.00022 2.07857 R22 2.08430 0.00003 0.00014 0.00022 0.00037 2.08467 R23 2.79914 0.00013 -0.00119 0.00000 -0.00119 2.79795 R24 2.75053 0.00025 -0.00058 0.00057 -0.00001 2.75052 R25 2.74236 0.00025 -0.00035 0.00079 0.00044 2.74280 R26 2.89987 0.00015 0.00029 0.00095 0.00125 2.90112 R27 2.07180 -0.00003 -0.00004 -0.00009 -0.00014 2.07166 R28 2.09658 -0.00004 0.00013 -0.00007 0.00006 2.09664 R29 2.06811 -0.00008 -0.00001 -0.00026 -0.00027 2.06784 R30 2.07289 -0.00002 0.00014 0.00007 0.00021 2.07311 R31 2.07083 -0.00005 0.00002 -0.00013 -0.00012 2.07072 R32 2.09544 -0.00005 0.00008 -0.00012 -0.00003 2.09541 R33 2.07079 -0.00004 0.00001 -0.00009 -0.00007 2.07071 R34 2.52202 0.00000 0.00002 0.00012 0.00016 2.52218 R35 2.05775 -0.00001 -0.00001 -0.00004 -0.00005 2.05770 R36 2.84357 -0.00021 0.00040 -0.00052 -0.00012 2.84346 R37 2.05474 0.00005 0.00005 0.00021 0.00027 2.05501 R38 2.95753 0.00025 -0.00048 0.00083 0.00033 2.95786 R39 2.07574 -0.00023 0.00003 -0.00079 -0.00076 2.07498 R40 2.72655 0.00016 0.00029 -0.00043 -0.00014 2.72640 R41 2.05787 -0.00001 0.00011 0.00048 0.00058 2.05846 R42 2.76057 -0.00027 0.00087 -0.00110 -0.00022 2.76035 R43 2.55814 0.00119 0.00003 0.00244 0.00247 2.56061 R44 2.29017 -0.00035 -0.00009 -0.00065 -0.00074 2.28943 R45 2.85176 0.00000 -0.00005 0.00008 0.00003 2.85180 R46 2.06923 0.00005 -0.00001 0.00013 0.00012 2.06935 R47 2.06908 -0.00006 -0.00004 -0.00014 -0.00018 2.06890 R48 2.06090 -0.00007 0.00006 -0.00015 -0.00010 2.06081 R49 2.59883 -0.00019 -0.00005 -0.00057 -0.00062 2.59821 R50 2.27537 -0.00002 0.00004 0.00010 0.00014 2.27551 R51 2.85146 0.00007 -0.00017 0.00019 0.00002 2.85148 R52 2.06111 -0.00009 0.00004 -0.00026 -0.00022 2.06089 R53 2.06665 0.00008 0.00000 0.00024 0.00024 2.06688 R54 2.07122 -0.00009 -0.00006 -0.00021 -0.00027 2.07096 A1 1.96123 0.00010 -0.00061 -0.00094 -0.00162 1.95961 A2 1.89076 0.00004 -0.00001 0.00120 0.00121 1.89196 A3 1.94420 -0.00001 -0.00021 -0.00006 -0.00025 1.94395 A4 1.91615 -0.00010 0.00003 -0.00025 -0.00022 1.91593 A5 1.89336 -0.00005 0.00095 0.00031 0.00129 1.89465 A6 1.85517 0.00001 -0.00013 -0.00022 -0.00035 1.85482 A7 2.17490 0.00020 0.00039 0.00160 0.00204 2.17694 A8 2.06185 -0.00013 -0.00046 -0.00103 -0.00153 2.06032 A9 2.03875 -0.00007 0.00009 -0.00050 -0.00042 2.03834 A10 2.10488 -0.00006 0.00000 -0.00007 -0.00008 2.10480 A11 2.09477 0.00016 -0.00022 0.00094 0.00073 2.09550 A12 2.08340 -0.00011 0.00022 -0.00089 -0.00067 2.08273 A13 2.11625 -0.00006 -0.00013 0.00016 0.00004 2.11629 A14 2.10474 0.00007 -0.00031 0.00010 -0.00022 2.10452 A15 2.06104 -0.00002 0.00043 -0.00027 0.00016 2.06120 A16 2.05729 0.00004 0.00017 -0.00011 0.00006 2.05735 A17 2.08821 -0.00014 0.00098 -0.00049 0.00049 2.08870 A18 2.13367 0.00010 -0.00104 0.00054 -0.00050 2.13317 A19 2.09835 -0.00002 -0.00006 -0.00022 -0.00030 2.09806 A20 2.22102 -0.00005 -0.00014 0.00061 0.00050 2.22152 A21 1.96210 0.00007 0.00024 -0.00029 -0.00006 1.96204 A22 2.14082 0.00017 -0.00004 0.00111 0.00109 2.14192 A23 2.23800 -0.00001 0.00054 0.00074 0.00125 2.23925 A24 1.89802 -0.00015 -0.00018 -0.00157 -0.00179 1.89623 A25 1.86502 -0.00001 -0.00009 0.00151 0.00144 1.86646 A26 1.95724 -0.00001 0.00015 0.00005 0.00021 1.95745 A27 1.73000 0.00003 -0.00028 -0.00163 -0.00194 1.72806 A28 1.89755 0.00003 -0.00014 -0.00056 -0.00072 1.89683 A29 2.06201 0.00001 0.00084 0.00123 0.00205 2.06406 A30 1.94548 -0.00005 -0.00047 -0.00054 -0.00097 1.94450 A31 1.85163 0.00004 -0.00010 -0.00061 -0.00075 1.85088 A32 1.94268 0.00008 -0.00029 0.00145 0.00113 1.94381 A33 1.92031 -0.00005 0.00040 -0.00051 -0.00011 1.92020 A34 1.99046 -0.00015 0.00013 -0.00206 -0.00188 1.98858 A35 1.87363 -0.00003 0.00052 -0.00022 0.00032 1.87394 A36 1.88372 0.00010 -0.00060 0.00186 0.00125 1.88497 A37 1.96580 0.00007 -0.00060 -0.00074 -0.00137 1.96443 A38 1.88981 -0.00005 0.00021 0.00073 0.00096 1.89077 A39 1.88827 0.00002 0.00011 -0.00083 -0.00072 1.88755 A40 1.86911 0.00003 -0.00053 0.00018 -0.00034 1.86877 A41 1.93537 -0.00009 0.00038 -0.00025 0.00013 1.93550 A42 1.91473 0.00003 0.00044 0.00101 0.00146 1.91619 A43 2.01982 0.00002 0.00009 -0.00055 -0.00049 2.01933 A44 1.96907 0.00002 0.00043 -0.00024 0.00020 1.96927 A45 1.97654 -0.00007 0.00034 -0.00040 -0.00004 1.97649 A46 1.93410 -0.00008 0.00058 -0.00078 -0.00024 1.93386 A47 1.88235 -0.00002 0.00028 -0.00015 0.00013 1.88248 A48 1.96682 -0.00002 0.00005 -0.00078 -0.00072 1.96610 A49 1.90559 0.00007 -0.00005 0.00063 0.00060 1.90618 A50 1.92529 0.00007 -0.00071 0.00074 0.00003 1.92533 A51 1.84633 -0.00001 -0.00016 0.00043 0.00027 1.84660 A52 1.95965 0.00002 -0.00004 -0.00058 -0.00066 1.95898 A53 1.90525 0.00002 0.00027 0.00027 0.00056 1.90581 A54 1.91667 -0.00006 0.00001 -0.00034 -0.00032 1.91635 A55 1.91790 -0.00004 0.00079 0.00044 0.00124 1.91915 A56 1.89273 0.00004 -0.00076 0.00013 -0.00062 1.89211 A57 1.86947 0.00001 -0.00028 0.00010 -0.00019 1.86928 A58 1.91657 -0.00004 0.00012 -0.00021 -0.00009 1.91648 A59 1.98075 -0.00004 -0.00002 -0.00048 -0.00050 1.98025 A60 1.92086 -0.00004 0.00029 -0.00012 0.00017 1.92103 A61 1.88377 0.00006 -0.00014 0.00056 0.00042 1.88420 A62 1.87809 0.00006 -0.00020 0.00044 0.00025 1.87834 A63 1.88055 0.00000 -0.00007 -0.00013 -0.00020 1.88034 A64 2.12590 -0.00007 0.00013 0.00145 0.00152 2.12741 A65 2.06626 -0.00009 0.00035 -0.00141 -0.00103 2.06523 A66 2.09097 0.00016 -0.00049 -0.00002 -0.00048 2.09049 A67 2.15084 0.00016 0.00101 0.00346 0.00441 2.15525 A68 2.11333 0.00019 -0.00084 0.00031 -0.00050 2.11283 A69 2.01584 -0.00035 -0.00016 -0.00363 -0.00376 2.01208 A70 2.01917 -0.00009 -0.00009 0.00170 0.00148 2.02064 A71 1.90447 -0.00015 0.00028 0.00000 0.00033 1.90481 A72 1.86196 0.00022 -0.00020 0.00022 0.00004 1.86199 A73 1.85703 0.00015 0.00142 -0.00014 0.00129 1.85832 A74 1.94761 -0.00026 0.00009 -0.00357 -0.00341 1.94420 A75 1.86836 0.00014 -0.00163 0.00191 0.00025 1.86861 A76 1.98595 -0.00010 0.00008 0.00082 0.00080 1.98675 A77 1.97300 0.00003 -0.00072 0.00040 -0.00030 1.97270 A78 1.84331 -0.00001 -0.00064 -0.00232 -0.00299 1.84032 A79 1.89360 0.00008 0.00077 0.00081 0.00162 1.89522 A80 1.93038 0.00006 0.00063 -0.00011 0.00059 1.93098 A81 1.83098 -0.00006 -0.00014 0.00026 0.00011 1.83109 A82 1.86388 0.00001 -0.00026 -0.00200 -0.00235 1.86153 A83 2.02647 0.00123 0.00165 0.00414 0.00579 2.03226 A84 2.15783 0.00056 0.00072 0.00192 0.00263 2.16046 A85 1.93072 -0.00040 -0.00038 -0.00183 -0.00221 1.92851 A86 2.19463 -0.00017 -0.00034 -0.00007 -0.00041 2.19421 A87 1.91038 -0.00014 0.00001 -0.00158 -0.00157 1.90881 A88 1.92699 -0.00010 0.00030 -0.00026 0.00004 1.92703 A89 1.91145 0.00001 -0.00013 0.00038 0.00025 1.91170 A90 1.87552 0.00000 0.00035 -0.00046 -0.00011 1.87542 A91 1.92022 0.00010 -0.00021 0.00067 0.00046 1.92068 A92 1.91903 0.00012 -0.00032 0.00122 0.00091 1.91994 A93 2.05242 0.00020 -0.00097 0.00077 -0.00020 2.05222 A94 2.16410 -0.00020 0.00013 -0.00067 -0.00055 2.16354 A95 1.91581 0.00004 -0.00009 0.00012 0.00002 1.91583 A96 2.20317 0.00017 -0.00004 0.00064 0.00059 2.20376 A97 1.90887 -0.00005 0.00006 0.00011 0.00017 1.90904 A98 1.93487 -0.00003 -0.00007 -0.00115 -0.00123 1.93364 A99 1.90960 -0.00008 0.00014 0.00006 0.00020 1.90979 A100 1.92772 0.00004 -0.00035 0.00015 -0.00020 1.92752 A101 1.90408 0.00018 0.00000 0.00189 0.00189 1.90596 A102 1.87822 -0.00006 0.00024 -0.00102 -0.00079 1.87743 D1 3.05621 0.00001 -0.00480 -0.00710 -0.01188 3.04433 D2 -0.22276 -0.00002 -0.00461 -0.00652 -0.01111 -0.23388 D3 -1.10696 -0.00002 -0.00516 -0.00721 -0.01237 -1.11933 D4 1.89724 -0.00005 -0.00497 -0.00663 -0.01160 1.88565 D5 0.92752 0.00001 -0.00544 -0.00678 -0.01221 0.91531 D6 -2.35146 -0.00002 -0.00525 -0.00620 -0.01144 -2.36290 D7 0.76095 -0.00001 0.00413 0.00824 0.01237 0.77332 D8 2.82451 0.00003 0.00325 0.00850 0.01175 2.83626 D9 -1.38458 0.00004 0.00396 0.00964 0.01362 -1.37096 D10 -1.34448 -0.00006 0.00453 0.00753 0.01206 -1.33242 D11 0.71907 -0.00002 0.00365 0.00779 0.01144 0.73051 D12 2.79317 0.00000 0.00436 0.00893 0.01331 2.80648 D13 2.91829 0.00001 0.00413 0.00775 0.01188 2.93017 D14 -1.30134 0.00005 0.00326 0.00801 0.01126 -1.29009 D15 0.77276 0.00007 0.00396 0.00915 0.01313 0.78588 D16 2.97381 -0.00002 0.00028 0.00168 0.00197 2.97578 D17 -0.14970 0.00003 -0.00007 0.00298 0.00291 -0.14679 D18 -0.03205 0.00002 0.00014 0.00115 0.00128 -0.03076 D19 3.12763 0.00006 -0.00022 0.00245 0.00223 3.12986 D20 -2.87827 -0.00002 -0.00043 -0.00354 -0.00397 -2.88224 D21 0.12848 -0.00003 0.00267 -0.00077 0.00191 0.13039 D22 0.13669 -0.00002 -0.00023 -0.00284 -0.00305 0.13364 D23 -3.13975 -0.00004 0.00287 -0.00006 0.00283 -3.13692 D24 -0.05391 0.00002 -0.00016 0.00081 0.00065 -0.05327 D25 3.14027 0.00003 0.00009 0.00109 0.00118 3.14145 D26 3.06972 -0.00002 0.00019 -0.00046 -0.00027 3.06944 D27 -0.01929 -0.00001 0.00044 -0.00018 0.00026 -0.01903 D28 0.03867 -0.00002 0.00026 -0.00104 -0.00077 0.03790 D29 -3.00898 0.00002 -0.00093 -0.00035 -0.00128 -3.01026 D30 3.12895 -0.00002 0.00000 -0.00130 -0.00131 3.12765 D31 0.08130 0.00001 -0.00119 -0.00062 -0.00181 0.07949 D32 0.06244 -0.00001 -0.00035 -0.00069 -0.00104 0.06140 D33 -3.01122 -0.00004 -0.00128 -0.00257 -0.00383 -3.01505 D34 3.10748 -0.00006 0.00101 -0.00146 -0.00046 3.10702 D35 0.03382 -0.00009 0.00007 -0.00333 -0.00325 0.03057 D36 -2.07749 -0.00009 0.00763 -0.00427 0.00336 -2.07413 D37 1.16231 -0.00005 0.00631 -0.00352 0.00279 1.16510 D38 -0.15541 0.00002 0.00036 0.00266 0.00301 -0.15240 D39 3.09794 0.00003 -0.00227 0.00024 -0.00203 3.09591 D40 2.92770 0.00004 0.00115 0.00431 0.00543 2.93313 D41 -0.10214 0.00005 -0.00148 0.00189 0.00039 -0.10174 D42 2.86523 -0.00008 0.00087 -0.00907 -0.00819 2.85704 D43 -0.21288 -0.00011 0.00001 -0.01082 -0.01079 -0.22366 D44 -0.52903 0.00002 0.00023 0.00567 0.00588 -0.52315 D45 1.54857 0.00004 0.00009 0.00596 0.00603 1.55460 D46 -2.67961 -0.00001 -0.00054 0.00447 0.00394 -2.67567 D47 2.49275 0.00002 0.00299 0.00828 0.01125 2.50400 D48 -1.71283 0.00005 0.00285 0.00858 0.01140 -1.70143 D49 0.34217 0.00000 0.00221 0.00709 0.00931 0.35148 D50 0.97388 -0.00007 -0.00094 -0.00425 -0.00518 0.96871 D51 -1.20061 0.00004 -0.00086 -0.00218 -0.00304 -1.20366 D52 2.99526 -0.00011 -0.00019 -0.00509 -0.00527 2.99000 D53 -1.14203 -0.00007 -0.00100 -0.00487 -0.00586 -1.14789 D54 2.96666 0.00004 -0.00091 -0.00280 -0.00373 2.96293 D55 0.87935 -0.00011 -0.00024 -0.00571 -0.00595 0.87340 D56 2.90221 -0.00004 -0.00091 -0.00461 -0.00554 2.89667 D57 0.72772 0.00007 -0.00083 -0.00254 -0.00341 0.72431 D58 -1.35960 -0.00007 -0.00016 -0.00545 -0.00563 -1.36523 D59 -1.75356 0.00004 0.00318 0.00705 0.01021 -1.74335 D60 0.37769 0.00001 0.00435 0.00741 0.01174 0.38943 D61 2.42237 0.00001 0.00417 0.00749 0.01166 2.43403 D62 0.30481 0.00003 0.00307 0.00858 0.01166 0.31646 D63 2.43606 0.00001 0.00424 0.00894 0.01318 2.44924 D64 -1.80244 0.00001 0.00406 0.00902 0.01310 -1.78934 D65 2.60773 0.00004 0.00371 0.00932 0.01302 2.62076 D66 -1.54420 0.00001 0.00488 0.00968 0.01455 -1.52965 D67 0.50048 0.00001 0.00470 0.00977 0.01447 0.51495 D68 1.66398 -0.00009 -0.00165 -0.01448 -0.01612 1.64786 D69 -2.44889 -0.00003 -0.00112 -0.01237 -0.01350 -2.46239 D70 -0.45656 -0.00010 -0.00204 -0.01324 -0.01528 -0.47184 D71 -0.33915 -0.00010 -0.00171 -0.01574 -0.01744 -0.35659 D72 1.83117 -0.00004 -0.00118 -0.01364 -0.01483 1.81634 D73 -2.45969 -0.00011 -0.00210 -0.01450 -0.01661 -2.47629 D74 -2.55535 -0.00011 -0.00181 -0.01550 -0.01730 -2.57265 D75 -0.38503 -0.00005 -0.00128 -0.01340 -0.01468 -0.39971 D76 1.60730 -0.00011 -0.00220 -0.01426 -0.01646 1.59084 D77 -1.17276 -0.00002 -0.00153 -0.00282 -0.00433 -1.17709 D78 3.03476 -0.00002 -0.00110 -0.00340 -0.00449 3.03026 D79 0.94620 -0.00001 -0.00153 -0.00459 -0.00613 0.94007 D80 0.97184 0.00001 -0.00189 -0.00273 -0.00463 0.96721 D81 -1.10383 0.00002 -0.00146 -0.00331 -0.00479 -1.10862 D82 3.09079 0.00002 -0.00189 -0.00451 -0.00642 3.08437 D83 3.05767 0.00003 -0.00220 -0.00181 -0.00399 3.05368 D84 0.98200 0.00003 -0.00176 -0.00239 -0.00415 0.97785 D85 -1.10656 0.00004 -0.00220 -0.00358 -0.00578 -1.11234 D86 -0.53541 0.00000 0.00192 0.01186 0.01382 -0.52160 D87 2.61836 0.00000 0.00209 0.01026 0.01236 2.63072 D88 -2.62956 -0.00001 0.00217 0.01305 0.01528 -2.61427 D89 0.52422 -0.00001 0.00234 0.01145 0.01383 0.53805 D90 1.57351 0.00006 0.00185 0.01331 0.01519 1.58869 D91 -1.55590 0.00006 0.00202 0.01171 0.01373 -1.54217 D92 2.27908 0.00015 0.00144 0.00721 0.00860 2.28768 D93 -1.68817 0.00009 0.00248 0.00580 0.00825 -1.67992 D94 0.11516 0.00011 0.00186 0.00886 0.01073 0.12589 D95 2.43110 0.00005 0.00291 0.00745 0.01037 2.44147 D96 -1.94588 0.00011 0.00200 0.00816 0.01016 -1.93572 D97 0.37006 0.00006 0.00305 0.00675 0.00980 0.37986 D98 -0.99023 -0.00002 -0.00005 -0.00469 -0.00473 -0.99496 D99 -3.07510 -0.00005 -0.00050 -0.00491 -0.00540 -3.08050 D100 1.17673 -0.00001 -0.00051 -0.00490 -0.00540 1.17133 D101 2.98047 0.00000 -0.00114 -0.00335 -0.00449 2.97598 D102 0.89560 -0.00003 -0.00159 -0.00357 -0.00516 0.89044 D103 -1.13575 0.00001 -0.00160 -0.00356 -0.00516 -1.14092 D104 2.97873 -0.00002 -0.00069 -0.00267 -0.00336 2.97537 D105 -1.19453 0.00000 -0.00080 -0.00243 -0.00322 -1.19776 D106 0.91434 -0.00005 -0.00069 -0.00302 -0.00371 0.91063 D107 -0.96759 -0.00003 0.00021 -0.00413 -0.00392 -0.97151 D108 1.14233 -0.00001 0.00010 -0.00388 -0.00379 1.13854 D109 -3.03198 -0.00006 0.00020 -0.00447 -0.00427 -3.03625 D110 0.74141 0.00000 -0.00268 -0.00479 -0.00748 0.73393 D111 -1.38264 -0.00001 -0.00356 -0.00505 -0.00861 -1.39125 D112 2.86241 -0.00003 -0.00323 -0.00549 -0.00873 2.85368 D113 2.81227 -0.00003 -0.00202 -0.00506 -0.00708 2.80518 D114 0.68822 -0.00004 -0.00290 -0.00532 -0.00822 0.68000 D115 -1.34992 -0.00006 -0.00257 -0.00576 -0.00833 -1.35825 D116 -1.44907 0.00004 -0.00265 -0.00375 -0.00640 -1.45546 D117 2.71007 0.00003 -0.00352 -0.00401 -0.00753 2.70254 D118 0.67193 0.00001 -0.00319 -0.00445 -0.00765 0.66429 D119 -0.07151 -0.00007 0.00004 -0.00108 -0.00102 -0.07253 D120 -3.12365 -0.00006 -0.00005 -0.00284 -0.00291 -3.12655 D121 3.05773 -0.00007 -0.00013 0.00053 0.00045 3.05818 D122 0.00560 -0.00006 -0.00021 -0.00122 -0.00144 0.00416 D123 0.49365 -0.00004 -0.00268 -0.01915 -0.02189 0.47176 D124 -1.59884 -0.00005 -0.00468 -0.02012 -0.02483 -1.62367 D125 2.67147 -0.00026 -0.00280 -0.02246 -0.02531 2.64616 D126 -2.73281 -0.00003 -0.00264 -0.01732 -0.01998 -2.75278 D127 1.45789 -0.00004 -0.00463 -0.01829 -0.02291 1.43497 D128 -0.55499 -0.00025 -0.00275 -0.02063 -0.02339 -0.57839 D129 -0.25439 0.00013 0.00333 0.02577 0.02909 -0.22530 D130 -2.46685 0.00010 0.00360 0.02398 0.02759 -2.43926 D131 1.81699 0.00010 0.00300 0.02327 0.02621 1.84320 D132 1.86377 -0.00001 0.00468 0.02676 0.03142 1.89520 D133 -0.34869 -0.00004 0.00495 0.02497 0.02992 -0.31877 D134 -2.34804 -0.00004 0.00435 0.02426 0.02855 -2.31949 D135 -2.38727 0.00011 0.00360 0.02708 0.03069 -2.35658 D136 1.68346 0.00008 0.00388 0.02529 0.02919 1.71265 D137 -0.31589 0.00008 0.00328 0.02458 0.02782 -0.28807 D138 2.82689 -0.00030 -0.00685 -0.00005 -0.00684 2.82005 D139 -1.23538 -0.00043 -0.00706 -0.00015 -0.00725 -1.24263 D140 0.78986 -0.00031 -0.00626 -0.00110 -0.00737 0.78249 D141 0.42912 0.00011 0.00135 0.01503 0.01635 0.44548 D142 -1.72698 0.00019 0.00129 0.01557 0.01693 -1.71005 D143 2.51776 0.00010 0.00015 0.01452 0.01468 2.53243 D144 -0.06742 -0.00024 -0.00194 -0.00321 -0.00515 -0.07257 D145 3.08032 -0.00031 -0.00212 -0.00689 -0.00901 3.07130 D146 -1.06015 0.00004 -0.00210 -0.01116 -0.01327 -1.07342 D147 1.00101 -0.00010 -0.00149 -0.01284 -0.01434 0.98668 D148 3.11652 0.00000 -0.00178 -0.01124 -0.01302 3.10351 D149 2.08775 -0.00003 -0.00229 -0.01495 -0.01724 2.07051 D150 -2.13427 -0.00017 -0.00168 -0.01663 -0.01830 -2.15258 D151 -0.01876 -0.00007 -0.00197 -0.01502 -0.01698 -0.03575 D152 0.05222 0.00019 -0.00335 0.00465 0.00130 0.05351 D153 -3.07475 -0.00010 -0.00194 -0.00089 -0.00283 -3.07758 D154 -2.95126 0.00017 -0.00426 -0.00306 -0.00732 -2.95858 D155 -0.82150 0.00016 -0.00471 -0.00355 -0.00826 -0.82976 D156 1.24725 0.00003 -0.00438 -0.00547 -0.00985 1.23740 D157 0.20537 -0.00012 -0.00281 -0.00875 -0.01156 0.19381 D158 2.33513 -0.00013 -0.00326 -0.00923 -0.01249 2.32264 D159 -1.87931 -0.00027 -0.00293 -0.01116 -0.01409 -1.89339 Item Value Threshold Converged? Maximum Force 0.001231 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.238796 0.001800 NO RMS Displacement 0.034844 0.001200 NO Predicted change in Energy=-5.318547D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043121 0.071847 -0.088933 2 6 0 0.034183 0.006345 1.424603 3 6 0 1.184136 -0.056774 2.230092 4 6 0 1.089566 0.084084 3.617039 5 6 0 -0.134782 0.353650 4.237293 6 6 0 -1.265682 0.431983 3.435190 7 6 0 -1.176103 0.174323 2.076552 8 6 0 -2.562700 0.269721 1.472898 9 6 0 -2.401084 0.895787 0.072230 10 6 0 -1.382252 -0.006546 -0.688211 11 1 0 -1.341561 0.356936 -1.728973 12 7 0 -1.813647 -1.422778 -0.668352 13 6 0 -3.136083 -1.672041 -0.113780 14 6 0 -3.236687 -1.132281 1.319885 15 1 0 -2.769062 -1.834275 2.016970 16 1 0 -4.297497 -1.066249 1.591585 17 1 0 -3.297307 -2.756347 -0.103242 18 1 0 -3.948755 -1.251837 -0.741451 19 6 0 -1.585902 -2.098653 -1.932461 20 1 0 -1.760896 -3.174008 -1.815346 21 1 0 -2.237560 -1.733515 -2.751943 22 1 0 -0.545305 -1.964398 -2.248461 23 6 0 -1.989013 2.341476 0.161517 24 6 0 -2.344464 3.113756 1.190404 25 6 0 -3.251950 2.653862 2.299037 26 6 0 -3.254049 1.114515 2.582507 27 1 0 -4.277515 0.799634 2.782297 28 8 0 -2.522356 0.816281 3.811071 29 1 0 -4.286851 2.926705 2.053663 30 8 0 -2.883442 3.404951 3.474451 31 6 0 -3.795413 3.444164 4.475868 32 8 0 -4.900877 2.954318 4.399906 33 6 0 -3.236820 4.177278 5.670825 34 1 0 -2.354264 3.646257 6.042650 35 1 0 -2.917770 5.184991 5.385630 36 1 0 -3.995938 4.233330 6.451759 37 1 0 -2.050951 4.159943 1.234272 38 1 0 -1.392356 2.759627 -0.647693 39 1 0 -3.354431 0.847195 -0.474226 40 8 0 -0.168854 0.643736 5.601819 41 6 0 -0.886691 -0.201490 6.414649 42 8 0 -1.438807 -1.199124 6.027524 43 6 0 -0.879868 0.323091 7.829451 44 1 0 -1.285539 -0.436249 8.498921 45 1 0 0.132781 0.600651 8.135696 46 1 0 -1.501489 1.223789 7.887167 47 1 0 1.978276 0.035137 4.239193 48 1 0 2.160991 -0.198692 1.774594 49 1 0 0.523579 1.014083 -0.393054 50 1 0 0.647859 -0.734639 -0.520372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514979 0.000000 3 C 2.587728 1.405414 0.000000 4 C 3.850899 2.434472 1.397285 0.000000 5 C 4.339043 2.839084 2.436564 1.398717 0.000000 6 C 3.776520 2.431723 2.773581 2.387739 1.388684 7 C 2.487234 1.384936 2.376491 2.741259 2.405267 8 C 3.044467 2.610652 3.836499 4.239204 3.680178 9 C 2.584375 2.924132 4.291567 5.040751 4.772608 10 C 1.548214 2.543705 3.886562 4.965206 5.093772 11 H 2.165260 3.458414 4.714287 5.879172 6.087089 12 N 2.453002 3.136452 4.387898 5.391090 5.480843 13 C 3.626169 3.903100 5.173695 5.904159 5.660660 14 C 3.767205 3.464972 4.639921 5.047071 4.510108 15 H 3.997061 3.405431 4.339666 4.596665 4.081211 16 H 4.791698 4.465624 5.610261 5.869087 5.132649 17 H 4.376911 4.589729 5.728480 6.415076 6.205957 18 H 4.255936 4.705169 6.050191 6.794542 6.473938 19 C 3.280760 4.280838 5.400855 6.536010 6.795985 20 H 4.095187 4.882031 5.895416 6.946301 7.191875 21 H 3.943661 5.062753 6.272172 7.411974 7.591268 22 H 3.025905 4.208448 5.165988 6.424419 6.899774 23 C 3.056716 3.337896 4.483245 5.149185 4.899140 24 C 4.073141 3.920308 4.856360 5.182667 4.667378 25 C 4.819409 4.309600 5.199150 5.214370 4.331807 26 C 4.369792 3.658040 4.603651 4.582471 3.612072 27 H 5.238467 4.589486 5.555898 5.478537 4.413407 28 O 4.727144 3.589864 4.123082 3.690494 2.469049 29 H 5.611559 5.253148 6.234098 6.279372 5.350564 30 O 5.689645 4.925945 5.484265 5.180086 4.177020 31 C 6.851589 5.982861 6.488142 5.990889 4.796709 32 O 7.273337 6.472851 7.127563 6.688538 5.431904 33 C 7.796627 6.791653 7.022157 6.299992 5.128137 34 H 7.491340 6.346653 6.385007 5.516579 4.361958 35 H 8.054934 7.156964 7.366081 6.723535 5.692588 36 H 8.741429 7.705944 7.941072 7.149422 5.904600 37 H 4.780014 4.651493 5.407231 5.670366 5.213224 38 H 3.097898 3.729610 4.780385 5.613057 5.588677 39 H 3.506134 3.974329 5.359952 6.088506 5.727839 40 O 5.723343 4.230441 3.699978 2.415820 1.395436 41 C 6.575396 5.078559 4.671165 3.437116 2.369478 42 O 6.420476 4.980937 4.754501 3.721523 2.704906 43 C 7.975953 6.477491 5.979734 4.656201 3.668744 44 H 8.704868 7.209961 6.748445 5.453865 4.484379 45 H 8.242099 6.738078 6.034377 4.647639 3.915373 46 H 8.205544 6.753162 6.391785 5.123133 3.993321 47 H 4.741186 3.420854 2.162311 1.085945 2.136929 48 H 2.833954 2.165143 1.087136 2.150003 3.411823 49 H 1.100518 2.135162 2.909290 4.155247 4.723317 50 H 1.096479 2.169927 2.883080 4.240705 4.942902 6 7 8 9 10 6 C 0.000000 7 C 1.385752 0.000000 8 C 2.357790 1.515306 0.000000 9 C 3.579630 2.457315 1.542708 0.000000 10 C 4.148292 2.778331 2.477937 1.559004 0.000000 11 H 5.165265 3.813495 3.427939 2.158073 1.103159 12 N 4.536459 3.239089 2.830298 2.503855 1.480611 13 C 4.529957 3.471043 2.572306 2.677417 2.485914 14 C 3.287293 2.554558 1.563100 2.523477 2.956122 15 H 3.067152 2.564280 2.182978 3.372040 3.547088 16 H 3.851685 3.393717 2.192811 3.123204 3.849557 17 H 5.178171 4.223724 3.490123 3.764583 3.401622 18 H 5.241990 4.202699 3.023182 2.769413 2.853160 19 C 5.942923 4.626721 4.261432 3.694588 2.442651 20 H 6.388782 5.167222 4.828531 4.531668 3.383286 21 H 6.626805 5.299142 4.686998 3.862114 2.823644 22 H 6.210110 4.865981 4.786406 4.124340 2.639705 23 C 3.858277 3.004120 2.518136 1.505919 2.569710 24 C 3.659883 3.284904 2.866351 2.484534 3.767139 25 C 3.189491 3.241412 2.615664 2.962004 4.415563 26 C 2.268595 2.336196 1.556557 2.660240 3.931666 27 H 3.103639 3.241581 2.221693 3.297681 4.590958 28 O 1.366822 2.287589 2.401543 3.741652 4.713854 29 H 4.154482 4.153659 3.220179 3.406879 4.955657 30 O 3.384853 3.912299 3.733464 4.254842 5.587453 31 C 4.068880 4.827977 4.540319 5.275453 6.663217 32 O 4.528520 5.196180 4.608851 5.405117 6.858307 33 C 4.786511 5.760989 5.774602 6.543004 7.834612 34 H 4.279652 5.401141 5.685690 6.573674 7.719603 35 H 5.396730 6.252215 6.292489 6.848098 8.136425 36 H 5.568144 6.600715 6.523298 7.374357 8.705577 37 H 4.399815 4.166528 3.930987 3.482477 4.637103 38 H 4.701480 3.761925 3.473651 2.238242 2.766489 39 H 4.451832 3.421161 2.179818 1.099930 2.159665 40 O 2.437653 3.696269 4.787314 5.968478 6.438919 41 C 3.069544 4.363952 5.239460 6.612388 7.122794 42 O 3.067683 4.191127 4.915817 6.385934 6.821036 43 C 4.412509 5.762441 6.575753 7.925689 8.538829 44 H 5.137664 6.452255 7.175968 8.603945 9.197683 45 H 4.907026 6.213546 7.194999 8.457367 8.973591 46 H 4.527986 5.913586 6.571092 7.873379 8.664008 47 H 3.365586 3.827073 5.322394 6.105988 5.964410 48 H 3.859717 3.371426 4.756436 4.990837 4.319363 49 H 4.265647 3.113369 3.682522 2.963805 2.181970 50 H 4.546330 3.301070 3.910186 3.507922 2.163247 11 12 13 14 15 11 H 0.000000 12 N 2.124892 0.000000 13 C 3.153713 1.455514 0.000000 14 C 3.886490 2.462219 1.535207 0.000000 15 H 4.568506 2.879774 2.168207 1.094255 0.000000 16 H 4.667881 3.376972 2.150381 1.097041 1.762648 17 H 4.020009 2.073404 1.096277 2.160222 2.371615 18 H 3.218821 2.143187 1.109495 2.184135 3.056108 19 C 2.476092 1.451429 2.427480 3.773158 4.131315 20 H 3.556806 2.094083 2.653747 4.021975 4.183052 21 H 2.493846 2.148863 2.787655 4.235507 4.799497 22 H 2.508482 2.097328 3.369638 4.546322 4.812060 23 C 2.816300 3.858633 4.183286 3.868527 4.635523 24 C 4.138675 4.931216 5.023088 4.340698 5.034531 25 C 5.015009 5.243388 4.954650 3.910736 4.522844 26 C 4.777069 4.368146 3.879275 2.577325 3.041448 27 H 5.400681 4.787143 3.974834 2.637094 3.130276 28 O 5.683077 5.057755 4.687523 3.242402 3.210157 29 H 5.439373 5.695974 5.212538 4.256366 4.997195 30 O 6.224420 6.450911 6.222145 5.035217 5.439377 31 C 7.352034 7.353742 6.904719 5.587151 5.912824 32 O 7.548395 7.374090 6.700079 5.381110 5.757920 33 C 8.540727 8.577367 8.227171 6.864553 7.050406 34 H 8.499607 8.427629 8.172954 6.776253 6.812811 35 H 8.741402 9.029529 8.792614 7.519303 7.787174 36 H 9.433796 9.351467 8.872377 7.463402 7.615012 37 H 4.873080 5.902802 6.083321 5.424107 6.087606 38 H 2.635274 4.203621 4.792216 4.734963 5.486318 39 H 2.422063 2.750360 2.554242 2.674140 3.706615 40 O 7.429536 6.803740 6.843636 5.558848 5.074718 41 C 8.175409 7.247047 7.059934 5.687308 5.054591 42 O 7.911638 6.710088 6.389054 5.039712 4.272884 43 C 9.569627 8.725403 8.495056 7.074401 6.481374 44 H 10.258756 9.235314 8.895522 7.471947 6.794925 45 H 9.977212 9.240893 9.159938 7.798182 7.196413 46 H 9.656456 8.960952 8.664461 7.189657 6.739266 47 H 6.836949 6.370886 6.929610 6.089422 5.565087 48 H 4.985135 4.823289 5.813407 5.496660 5.199932 49 H 2.386477 3.387729 4.548229 4.656248 4.976227 50 H 2.571001 2.560164 3.919471 4.316753 4.395753 16 17 18 19 20 16 H 0.000000 17 H 2.594080 0.000000 18 H 2.366246 1.759331 0.000000 19 C 4.564811 2.589886 2.778250 0.000000 20 H 4.741748 2.338012 3.103985 1.095777 0.000000 21 H 4.853330 3.030654 2.683706 1.108844 1.783099 22 H 5.443488 3.578080 3.789761 1.095775 1.768730 23 C 4.357383 5.269681 4.191401 4.925647 5.863497 24 C 4.631169 6.086012 5.036290 6.123473 6.993645 25 C 3.928471 5.919744 4.998459 6.577819 7.288036 26 C 2.612746 4.711549 4.138953 5.787236 6.321554 27 H 2.213529 4.683177 4.090650 6.154168 6.577349 28 O 3.408983 5.355938 5.199730 6.508606 6.939654 29 H 4.019616 6.158614 5.038570 6.959781 7.652999 30 O 5.053352 7.136720 6.371373 7.823552 8.516148 31 C 5.377267 7.724163 7.021136 8.756223 9.355150 32 O 4.941224 7.447246 6.710576 8.753311 9.276056 33 C 6.727541 9.023229 8.432047 9.996139 10.595401 34 H 6.767263 8.924946 8.518084 9.858842 10.421910 35 H 7.441534 9.661088 8.946329 10.410562 11.093479 36 H 7.197067 9.607899 9.046080 10.779491 11.322946 37 H 5.699800 7.153839 6.065682 7.029544 7.948028 38 H 5.300145 5.860993 4.757711 5.029014 6.058652 39 H 2.969548 3.623039 2.197855 3.732582 4.528580 40 O 6.004308 7.341356 7.623512 8.142119 8.492591 41 C 5.970205 7.404139 7.854249 8.588502 8.793913 42 O 5.278950 6.592819 7.219532 8.012000 8.094103 43 C 7.247167 8.846161 9.238984 10.082572 10.296990 44 H 7.561751 9.133853 9.651030 10.567286 10.682012 45 H 8.076590 9.534938 9.944566 10.564464 10.810055 46 H 7.259221 9.105662 9.304348 10.366815 10.655828 47 H 6.899869 7.381118 7.848109 7.439472 7.806245 48 H 6.519065 6.313547 6.690933 5.602795 6.092731 49 H 5.613318 5.375808 5.025689 4.063104 4.978138 50 H 5.387659 4.452598 4.630899 2.973923 3.664639 21 22 23 24 25 21 H 0.000000 22 H 1.780597 0.000000 23 C 5.015534 5.141288 0.000000 24 C 6.248966 6.391433 1.334680 0.000000 25 C 6.766865 7.023816 2.502316 1.504693 0.000000 26 C 6.131955 6.336816 2.994485 2.600435 1.565232 27 H 6.419195 6.846735 3.805654 3.409688 2.173358 28 O 7.046682 6.954052 3.991230 3.489689 2.489027 29 H 7.000793 7.512012 3.033607 2.133793 1.098031 30 O 8.098702 8.188315 3.592563 2.364775 1.442751 31 C 9.026434 9.221298 4.805478 3.606757 2.378765 32 O 8.956449 9.346954 5.178655 4.106284 2.687542 33 C 10.338231 10.376874 5.939668 4.690580 3.699997 34 H 10.310210 10.173215 6.035195 4.881387 3.975591 35 H 10.702733 10.724816 6.019926 4.713662 4.005664 36 H 11.108702 11.225530 6.868333 5.626958 4.504812 37 H 7.117414 7.204439 2.112217 1.087465 2.201001 38 H 5.032948 5.059285 1.088886 2.100124 3.486044 39 H 3.618765 4.352488 2.121653 2.988031 3.311425 40 O 8.928393 8.280759 5.982657 5.504077 4.945145 41 C 9.391398 8.847251 6.839842 6.356783 5.539471 42 O 8.831909 8.359181 6.873762 6.543613 5.659912 43 C 10.864568 10.339673 8.006328 7.349135 6.453274 44 H 11.365350 10.880689 8.816061 8.193795 7.200980 45 H 11.384530 10.717742 8.433268 7.790348 7.052564 46 H 11.066983 10.668166 7.821289 7.009223 6.027969 47 H 8.353286 7.242669 6.138894 6.120383 6.162563 48 H 6.495573 5.160109 5.126110 5.622519 6.141012 49 H 4.553850 3.668297 2.895279 3.891226 4.918419 50 H 3.781971 2.433565 4.108595 5.166324 5.885535 26 27 28 29 30 26 C 0.000000 27 H 1.089288 0.000000 28 O 1.460715 2.034512 0.000000 29 H 2.151834 2.248428 3.264325 0.000000 30 O 2.485762 3.034831 2.635319 2.053512 0.000000 31 C 3.050435 3.177129 2.994728 2.525144 1.355015 32 O 3.065919 2.765484 3.251967 2.425416 2.264858 33 C 4.349543 4.564551 3.907101 3.968671 2.354872 34 H 4.380859 4.736250 3.607903 4.490508 2.633231 35 H 4.953722 5.278031 4.660602 4.251616 2.611958 36 H 5.024790 5.033340 4.562992 4.597297 3.284543 37 H 3.541160 4.318061 4.247610 2.681702 2.506283 38 H 4.075106 4.891886 4.993403 3.962745 4.430785 39 H 3.070041 3.385157 4.365441 3.403527 4.728213 40 O 4.342385 4.985490 2.962351 5.895698 4.418030 41 C 4.692714 5.068917 3.238808 6.353337 5.063417 42 O 4.529478 4.752347 3.185687 6.397296 5.459181 43 C 5.813218 6.102857 4.369025 7.193474 5.698964 44 H 6.425251 6.569560 5.007443 7.865029 6.523298 45 H 6.524767 6.938962 5.079235 7.869866 6.220041 46 H 5.587739 5.826314 4.221704 6.684903 5.112663 47 H 5.593468 6.468533 4.587936 7.238060 5.964627 48 H 5.630266 6.592911 5.206836 7.170819 6.428223 49 H 4.809836 5.760151 5.195335 5.725800 5.681693 50 H 5.317153 6.125432 5.587219 6.662016 6.750178 31 32 33 34 35 31 C 0.000000 32 O 1.211516 0.000000 33 C 1.509107 2.424861 0.000000 34 H 2.138354 3.108477 1.095054 0.000000 35 H 2.151372 3.143289 1.094812 1.765479 0.000000 36 H 2.137086 2.581644 1.090532 1.790843 1.790177 37 H 3.750125 4.426833 4.592340 4.845242 4.363012 38 H 5.700365 6.150275 6.733161 6.817043 6.679092 39 H 5.607329 5.530698 6.990346 7.162734 7.303770 40 O 4.718272 5.401428 4.680075 3.739717 5.312840 41 C 5.050775 5.489263 5.024937 4.134890 5.847935 42 O 5.433355 5.646783 5.680298 4.931127 6.584549 43 C 5.430287 5.903698 5.006960 4.050918 5.810626 44 H 6.127155 6.431838 5.752414 4.882858 6.629864 45 H 6.075411 6.695789 5.497460 4.454431 6.155071 46 H 4.672163 5.168323 4.080030 3.161933 4.894349 47 H 6.709170 7.474636 6.812057 5.921448 7.197678 48 H 7.486389 8.167234 7.966561 7.306672 8.235134 49 H 6.947329 7.494111 7.804936 7.525197 7.914072 50 H 7.884635 8.282874 8.806167 8.442645 9.090467 36 37 38 39 40 36 H 0.000000 37 H 5.568710 0.000000 38 H 7.704068 2.436478 0.000000 39 H 7.736065 3.948712 2.745401 0.000000 40 O 5.315464 5.914513 6.710467 6.863499 0.000000 41 C 5.416311 6.871237 7.674672 7.392299 1.374914 42 O 6.019174 7.215925 7.760953 7.080239 2.278187 43 C 5.186319 7.719407 8.835232 8.680391 2.360232 44 H 5.774263 8.630525 9.689458 9.297575 3.287332 45 H 5.751376 8.066405 9.172522 9.292588 2.552131 46 H 4.164134 7.292730 8.672632 8.572521 2.708356 47 H 7.629646 6.502172 6.531896 7.163346 2.614825 48 H 8.912152 6.085236 5.219713 6.047392 4.559113 49 H 8.811415 4.378678 2.604337 3.882448 6.046083 50 H 9.739413 5.858266 4.048282 4.303795 6.328362 41 42 43 44 45 41 C 0.000000 42 O 1.204148 0.000000 43 C 1.508939 2.424148 0.000000 44 H 2.135037 2.590998 1.090576 0.000000 45 H 2.155170 3.186451 1.093747 1.794081 0.000000 46 H 2.139558 3.054949 1.095902 1.782304 1.766609 47 H 3.605084 4.049442 4.598027 5.387019 4.348378 48 H 5.551439 5.660991 6.795614 7.559866 6.724299 49 H 7.057711 7.069162 8.369989 9.189319 8.547702 50 H 7.122752 6.888023 8.554080 9.229014 8.773586 46 47 48 49 50 46 H 0.000000 47 H 5.179707 0.000000 48 H 7.266413 2.482400 0.000000 49 H 8.526836 4.952998 2.975002 0.000000 50 H 8.896170 5.001602 2.800656 1.757750 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.870846 -0.897559 1.478392 2 6 0 1.480597 -1.382680 1.121983 3 6 0 0.817262 -2.447512 1.755470 4 6 0 -0.532772 -2.698794 1.497265 5 6 0 -1.277737 -1.866614 0.655294 6 6 0 -0.621848 -0.805606 0.044955 7 6 0 0.742805 -0.637397 0.217404 8 6 0 1.192664 0.550798 -0.608410 9 6 0 2.287980 1.273262 0.202933 10 6 0 3.375885 0.199577 0.509787 11 1 0 4.221174 0.722549 0.988272 12 7 0 3.833649 -0.459068 -0.734740 13 6 0 3.327946 0.112488 -1.974138 14 6 0 1.792791 0.118271 -1.985381 15 1 0 1.417412 -0.876258 -2.244990 16 1 0 1.454658 0.805809 -2.770527 17 1 0 3.692521 -0.505746 -2.802809 18 1 0 3.718360 1.133453 -2.164369 19 6 0 5.266013 -0.692734 -0.754232 20 1 0 5.527135 -1.327095 -1.608707 21 1 0 5.864250 0.238261 -0.824196 22 1 0 5.573460 -1.219449 0.156136 23 6 0 1.716789 1.932525 1.430494 24 6 0 0.462535 2.387317 1.467663 25 6 0 -0.461945 2.371147 0.280576 26 6 0 -0.181962 1.259374 -0.785032 27 1 0 -0.316020 1.687965 -1.777446 28 8 0 -1.181148 0.197591 -0.695977 29 1 0 -0.389072 3.332164 -0.245551 30 8 0 -1.803767 2.274560 0.801840 31 6 0 -2.805037 2.626912 -0.040402 32 8 0 -2.624486 3.075954 -1.151047 33 6 0 -4.147788 2.382849 0.603692 34 1 0 -4.256123 1.315733 0.824304 35 1 0 -4.219767 2.923383 1.553037 36 1 0 -4.940383 2.707361 -0.071395 37 1 0 0.068284 2.873727 2.356792 38 1 0 2.358614 2.044318 2.302982 39 1 0 2.760365 2.052690 -0.412851 40 8 0 -2.656162 -2.052747 0.543312 41 6 0 -3.157219 -2.368538 -0.697496 42 8 0 -2.474615 -2.544588 -1.673729 43 6 0 -4.663202 -2.440618 -0.636536 44 1 0 -5.042834 -2.869560 -1.564569 45 1 0 -4.988953 -3.036376 0.220926 46 1 0 -5.071632 -1.431277 -0.512372 47 1 0 -1.045031 -3.521729 1.986800 48 1 0 1.348990 -3.074190 2.467091 49 1 0 2.849006 -0.505329 2.506409 50 1 0 3.593841 -1.721903 1.479347 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2916133 0.1689288 0.1327324 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2692.9846982960 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 3.03D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.005163 0.000020 0.000466 Ang= 0.59 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) = -1244.93574455 A.U. after 12 cycles NFock= 12 Conv=0.34D-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 -0.000091434 0.000017470 0.000205850 2 6 0.000180842 0.000025271 -0.000346853 3 6 0.000026936 -0.000045955 -0.000278582 4 6 0.000321670 0.000083631 0.000205122 5 6 -0.000348518 0.000134531 0.000299562 6 6 0.000370674 -0.000053649 0.000035725 7 6 -0.000203742 -0.000176812 -0.000003437 8 6 0.000239999 0.000368309 -0.000255421 9 6 -0.000387183 0.000334449 0.000528664 10 6 0.000516321 0.000287680 -0.000271798 11 1 0.000009715 -0.000004602 -0.000012156 12 7 0.000076079 -0.000140500 0.000252025 13 6 -0.000433676 -0.000075421 0.000018921 14 6 -0.000129934 -0.000219727 0.000095242 15 1 0.000023833 0.000000353 -0.000045905 16 1 0.000060329 0.000096674 0.000011072 17 1 0.000052034 0.000015636 -0.000050088 18 1 0.000060910 -0.000029328 -0.000018932 19 6 0.000036444 -0.000152710 -0.000199404 20 1 0.000010893 0.000028777 0.000038332 21 1 0.000024098 0.000013594 0.000039486 22 1 -0.000028740 0.000051857 0.000018118 23 6 0.000036503 -0.000133615 0.000279776 24 6 -0.000211922 -0.000174999 -0.000169739 25 6 -0.000092654 0.000795273 0.000458385 26 6 -0.000030619 -0.000755430 0.000055961 27 1 0.000084198 0.000099740 -0.000040906 28 8 -0.000609063 -0.000164005 -0.000091648 29 1 0.000041792 0.000060941 -0.000056763 30 8 0.000688331 -0.000000344 -0.000172636 31 6 -0.000496852 -0.000077583 0.000134205 32 8 0.000247624 0.000038528 -0.000366719 33 6 -0.000094561 0.000220058 0.000137399 34 1 0.000060192 -0.000109751 -0.000067774 35 1 0.000147883 -0.000090198 -0.000023452 36 1 -0.000000722 -0.000021081 -0.000047076 37 1 -0.000219670 0.000080756 -0.000001354 38 1 -0.000087058 -0.000038064 -0.000118735 39 1 0.000120832 -0.000162852 -0.000084638 40 8 0.000252315 -0.000088787 -0.000293123 41 6 -0.000472919 0.000063655 0.000077371 42 8 0.000251829 -0.000001534 0.000022753 43 6 -0.000118986 -0.000072683 0.000151440 44 1 0.000020721 0.000003910 -0.000066806 45 1 0.000041219 0.000018874 0.000003769 46 1 0.000095801 0.000032624 0.000002363 47 1 -0.000031093 -0.000018741 0.000023074 48 1 0.000044995 0.000027629 0.000078123 49 1 -0.000073480 -0.000052853 -0.000023182 50 1 0.000017815 -0.000038995 -0.000065609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795273 RMS 0.000206405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000984150 RMS 0.000118534 Search for a local minimum. Step number 19 out of a maximum of 300 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 18 19 DE= -9.50D-05 DEPred=-5.32D-05 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 1.7463D+00 4.6350D-01 Trust test= 1.79D+00 RLast= 1.54D-01 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 0 1 0 -1 1 1 1 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00031 0.00428 0.00508 0.00570 0.00768 Eigenvalues --- 0.00854 0.00868 0.00955 0.01084 0.01268 Eigenvalues --- 0.01304 0.01549 0.01776 0.01812 0.01925 Eigenvalues --- 0.02212 0.02301 0.02555 0.02631 0.02684 Eigenvalues --- 0.02762 0.02799 0.02831 0.02909 0.03055 Eigenvalues --- 0.03494 0.03702 0.03779 0.04070 0.04240 Eigenvalues --- 0.04532 0.04628 0.04797 0.04857 0.04984 Eigenvalues --- 0.05152 0.05303 0.05556 0.05732 0.05785 Eigenvalues --- 0.06409 0.06568 0.07099 0.07170 0.07291 Eigenvalues --- 0.07306 0.07370 0.07433 0.07485 0.07538 Eigenvalues --- 0.08325 0.08441 0.08683 0.09119 0.09235 Eigenvalues --- 0.09313 0.09388 0.10152 0.11042 0.12817 Eigenvalues --- 0.15063 0.15350 0.15658 0.15941 0.15979 Eigenvalues --- 0.15989 0.15997 0.16005 0.16007 0.16017 Eigenvalues --- 0.16026 0.16049 0.16083 0.16669 0.16737 Eigenvalues --- 0.16856 0.17277 0.18888 0.19803 0.20909 Eigenvalues --- 0.21847 0.22503 0.23978 0.24193 0.24325 Eigenvalues --- 0.24715 0.24951 0.25023 0.25179 0.25199 Eigenvalues --- 0.25622 0.26336 0.26528 0.26938 0.27590 Eigenvalues --- 0.28081 0.28962 0.29902 0.30495 0.30762 Eigenvalues --- 0.30899 0.31003 0.31614 0.31772 0.31860 Eigenvalues --- 0.31917 0.31966 0.31989 0.32043 0.32050 Eigenvalues --- 0.32071 0.32086 0.32096 0.32112 0.32130 Eigenvalues --- 0.32165 0.32189 0.32197 0.32217 0.32232 Eigenvalues --- 0.32602 0.33256 0.33276 0.33361 0.33488 Eigenvalues --- 0.34302 0.36106 0.36851 0.37638 0.41397 Eigenvalues --- 0.45368 0.46804 0.47158 0.50212 0.51282 Eigenvalues --- 0.52411 0.53939 0.54186 0.55117 0.56191 Eigenvalues --- 0.59890 0.90055 0.99886 1.00672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.28319256D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.73902 -0.76114 -0.64021 -0.42731 0.08963 Iteration 1 RMS(Cart)= 0.23634626 RMS(Int)= 0.00919978 Iteration 2 RMS(Cart)= 0.02515890 RMS(Int)= 0.00105421 Iteration 3 RMS(Cart)= 0.00020911 RMS(Int)= 0.00104962 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00104962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86289 -0.00012 0.00133 -0.00073 0.00165 2.86455 R2 2.92570 -0.00009 -0.00299 -0.00239 -0.00494 2.92076 R3 2.07968 -0.00007 0.00007 -0.00055 -0.00048 2.07920 R4 2.07205 0.00006 -0.00074 0.00024 -0.00050 2.07155 R5 2.65585 0.00016 -0.00275 -0.00096 -0.00374 2.65211 R6 2.61715 0.00025 0.00105 0.00097 0.00151 2.61866 R7 2.64049 0.00032 0.00387 0.00380 0.00837 2.64886 R8 2.05439 0.00000 -0.00030 0.00002 -0.00028 2.05411 R9 2.64319 0.00026 -0.00315 -0.00034 -0.00276 2.64044 R10 2.05214 -0.00001 -0.00036 -0.00004 -0.00041 2.05173 R11 2.62423 0.00004 0.00169 0.00052 0.00224 2.62647 R12 2.63699 -0.00012 0.00195 -0.00018 0.00177 2.63876 R13 2.61869 0.00012 -0.00403 -0.00203 -0.00533 2.61336 R14 2.58292 0.00026 -0.00083 0.00248 0.00392 2.58684 R15 2.86351 0.00010 0.00229 0.00227 0.00267 2.86618 R16 2.91530 -0.00021 -0.00298 -0.00614 -0.01077 2.90453 R17 2.95383 0.00019 -0.00548 -0.00222 -0.00747 2.94636 R18 2.94147 0.00002 0.00043 -0.00166 -0.00472 2.93675 R19 2.94609 0.00029 0.00336 0.00483 0.00824 2.95433 R20 2.84578 -0.00019 -0.00055 -0.00241 -0.00194 2.84384 R21 2.07857 -0.00005 -0.00042 -0.00037 -0.00079 2.07778 R22 2.08467 0.00001 0.00127 0.00098 0.00226 2.08693 R23 2.79795 0.00028 -0.00725 -0.00110 -0.00843 2.78952 R24 2.75052 0.00024 -0.00242 0.00153 -0.00100 2.74952 R25 2.74280 0.00012 -0.00054 0.00133 0.00079 2.74359 R26 2.90112 0.00001 0.00357 0.00318 0.00723 2.90835 R27 2.07166 -0.00002 -0.00057 -0.00025 -0.00081 2.07085 R28 2.09664 -0.00004 0.00051 0.00004 0.00055 2.09719 R29 2.06784 -0.00002 -0.00063 -0.00054 -0.00117 2.06667 R30 2.07311 -0.00005 0.00109 0.00032 0.00141 2.07452 R31 2.07072 -0.00003 -0.00018 -0.00022 -0.00041 2.07031 R32 2.09541 -0.00004 0.00025 -0.00014 0.00011 2.09552 R33 2.07071 -0.00003 -0.00012 -0.00018 -0.00030 2.07041 R34 2.52218 -0.00015 0.00046 -0.00029 0.00139 2.52357 R35 2.05770 0.00002 -0.00017 0.00025 0.00008 2.05778 R36 2.84346 -0.00030 0.00115 -0.00156 -0.00001 2.84345 R37 2.05501 0.00002 0.00090 0.00075 0.00165 2.05666 R38 2.95786 0.00070 -0.00030 0.00827 0.00686 2.96472 R39 2.07498 -0.00001 -0.00122 -0.00180 -0.00302 2.07195 R40 2.72640 -0.00020 -0.00008 -0.00053 -0.00061 2.72579 R41 2.05846 -0.00012 0.00157 0.00061 0.00217 2.06063 R42 2.76035 -0.00021 0.00350 -0.00138 0.00228 2.76264 R43 2.56061 -0.00008 0.00448 0.00504 0.00952 2.57013 R44 2.28943 -0.00022 -0.00199 -0.00169 -0.00369 2.28575 R45 2.85180 0.00005 -0.00036 0.00001 -0.00035 2.85144 R46 2.06935 0.00008 0.00017 0.00085 0.00101 2.07037 R47 2.06890 -0.00003 -0.00059 -0.00046 -0.00106 2.06784 R48 2.06081 -0.00003 -0.00002 -0.00010 -0.00013 2.06068 R49 2.59821 0.00017 -0.00187 -0.00024 -0.00211 2.59610 R50 2.27551 -0.00012 0.00043 0.00017 0.00060 2.27611 R51 2.85148 0.00008 -0.00086 0.00044 -0.00042 2.85106 R52 2.06089 -0.00005 -0.00033 -0.00050 -0.00083 2.06007 R53 2.06688 0.00005 0.00037 0.00066 0.00104 2.06792 R54 2.07096 -0.00003 -0.00078 -0.00040 -0.00118 2.06978 A1 1.95961 0.00005 -0.00654 -0.00389 -0.01203 1.94757 A2 1.89196 0.00004 0.00271 0.00382 0.00707 1.89903 A3 1.94395 0.00000 -0.00153 -0.00091 -0.00196 1.94199 A4 1.91593 -0.00008 0.00017 -0.00102 -0.00079 1.91514 A5 1.89465 -0.00002 0.00656 0.00274 0.01014 1.90479 A6 1.85482 0.00001 -0.00111 -0.00061 -0.00195 1.85287 A7 2.17694 0.00010 0.00612 0.00653 0.01445 2.19139 A8 2.06032 -0.00006 -0.00517 -0.00443 -0.01084 2.04948 A9 2.03834 -0.00004 -0.00059 -0.00143 -0.00260 2.03573 A10 2.10480 0.00001 -0.00034 0.00039 -0.00023 2.10457 A11 2.09550 0.00008 0.00059 0.00208 0.00282 2.09832 A12 2.08273 -0.00010 -0.00026 -0.00250 -0.00261 2.08012 A13 2.11629 -0.00003 -0.00037 0.00019 0.00027 2.11656 A14 2.10452 0.00004 -0.00182 -0.00055 -0.00261 2.10191 A15 2.06120 -0.00002 0.00208 0.00041 0.00226 2.06346 A16 2.05735 -0.00004 0.00097 -0.00076 0.00003 2.05738 A17 2.08870 -0.00010 0.00516 0.00272 0.00792 2.09662 A18 2.13317 0.00014 -0.00550 -0.00194 -0.00736 2.12581 A19 2.09806 0.00010 -0.00123 0.00070 -0.00153 2.09652 A20 2.22152 0.00000 0.00077 0.00220 0.00438 2.22590 A21 1.96204 -0.00010 0.00098 -0.00265 -0.00223 1.95980 A22 2.14192 0.00000 0.00262 0.00265 0.00659 2.14851 A23 2.23925 0.00001 0.00498 0.00381 0.00800 2.24725 A24 1.89623 -0.00002 -0.00489 -0.00511 -0.01142 1.88481 A25 1.86646 0.00000 0.00245 0.00792 0.01134 1.87780 A26 1.95745 0.00000 0.00051 -0.00119 -0.00044 1.95701 A27 1.72806 0.00001 -0.00568 -0.00749 -0.01449 1.71356 A28 1.89683 0.00004 -0.00135 -0.00345 -0.00517 1.89166 A29 2.06406 -0.00002 0.00799 0.00613 0.01285 2.07691 A30 1.94450 -0.00003 -0.00394 -0.00175 -0.00402 1.94048 A31 1.85088 -0.00001 -0.00226 -0.00235 -0.00594 1.84495 A32 1.94381 0.00009 0.00152 0.00682 0.00706 1.95087 A33 1.92020 -0.00001 0.00208 -0.00101 0.00138 1.92159 A34 1.98858 -0.00010 -0.00370 -0.00522 -0.00672 1.98186 A35 1.87394 -0.00002 0.00318 -0.00096 0.00277 1.87671 A36 1.88497 0.00003 -0.00057 0.00241 0.00141 1.88639 A37 1.96443 0.00003 -0.00614 -0.00267 -0.00973 1.95471 A38 1.89077 -0.00003 0.00274 0.00252 0.00587 1.89664 A39 1.88755 0.00004 -0.00064 -0.00167 -0.00254 1.88501 A40 1.86877 0.00004 -0.00346 0.00051 -0.00267 1.86610 A41 1.93550 -0.00010 0.00275 -0.00229 0.00037 1.93587 A42 1.91619 0.00001 0.00508 0.00394 0.00929 1.92548 A43 2.01933 0.00004 -0.00019 -0.00174 -0.00270 2.01663 A44 1.96927 -0.00002 0.00240 -0.00058 0.00219 1.97147 A45 1.97649 -0.00004 0.00108 -0.00115 0.00051 1.97700 A46 1.93386 -0.00011 0.00211 -0.00093 0.00009 1.93395 A47 1.88248 -0.00001 0.00150 -0.00014 0.00168 1.88417 A48 1.96610 0.00000 -0.00069 -0.00265 -0.00299 1.96311 A49 1.90618 0.00007 0.00096 0.00170 0.00310 1.90928 A50 1.92533 0.00007 -0.00345 0.00143 -0.00184 1.92348 A51 1.84660 -0.00002 -0.00035 0.00077 0.00027 1.84686 A52 1.95898 0.00005 -0.00123 -0.00287 -0.00530 1.95369 A53 1.90581 0.00001 0.00268 0.00076 0.00378 1.90959 A54 1.91635 -0.00009 -0.00038 -0.00115 -0.00122 1.91512 A55 1.91915 -0.00005 0.00542 0.00253 0.00843 1.92758 A56 1.89211 0.00005 -0.00474 0.00038 -0.00416 1.88795 A57 1.86928 0.00003 -0.00181 0.00051 -0.00146 1.86782 A58 1.91648 -0.00003 0.00064 -0.00058 0.00006 1.91653 A59 1.98025 -0.00002 -0.00137 -0.00133 -0.00270 1.97755 A60 1.92103 -0.00004 0.00155 0.00012 0.00167 1.92270 A61 1.88420 0.00004 0.00020 0.00140 0.00160 1.88579 A62 1.87834 0.00005 -0.00029 0.00077 0.00047 1.87881 A63 1.88034 0.00001 -0.00073 -0.00024 -0.00097 1.87937 A64 2.12741 0.00010 0.00385 0.00871 0.00938 2.13679 A65 2.06523 -0.00015 -0.00056 -0.00575 -0.00473 2.06051 A66 2.09049 0.00004 -0.00327 -0.00295 -0.00462 2.08587 A67 2.15525 0.00003 0.01415 0.01655 0.02722 2.18247 A68 2.11283 0.00012 -0.00474 -0.00344 -0.00642 2.10641 A69 2.01208 -0.00015 -0.00897 -0.01272 -0.01995 1.99212 A70 2.02064 -0.00004 0.00314 0.00628 0.00286 2.02350 A71 1.90481 -0.00016 0.00400 -0.00168 0.00499 1.90980 A72 1.86199 0.00000 -0.00409 -0.00637 -0.00937 1.85263 A73 1.85832 0.00009 0.00901 0.00347 0.01336 1.87168 A74 1.94420 -0.00001 -0.00369 -0.00587 -0.00664 1.93755 A75 1.86861 0.00012 -0.00918 0.00431 -0.00582 1.86279 A76 1.98675 -0.00013 0.00206 0.00455 0.00128 1.98802 A77 1.97270 0.00008 -0.00403 0.00231 -0.00034 1.97236 A78 1.84032 0.00005 -0.00937 -0.01083 -0.02100 1.81932 A79 1.89522 0.00008 0.00677 0.00507 0.01357 1.90879 A80 1.93098 0.00000 0.00465 -0.00292 0.00501 1.93599 A81 1.83109 -0.00008 -0.00049 0.00086 0.00022 1.83131 A82 1.86153 0.00004 -0.00686 -0.00881 -0.01998 1.84155 A83 2.03226 -0.00098 0.01697 0.00652 0.02349 2.05575 A84 2.16046 -0.00043 0.00763 0.00348 0.01104 2.17150 A85 1.92851 0.00000 -0.00583 -0.00503 -0.01093 1.91758 A86 2.19421 0.00043 -0.00174 0.00157 -0.00024 2.19397 A87 1.90881 -0.00021 -0.00352 -0.00746 -0.01099 1.89782 A88 1.92703 0.00005 0.00162 0.00180 0.00341 1.93044 A89 1.91170 0.00001 -0.00031 0.00158 0.00125 1.91295 A90 1.87542 -0.00001 0.00137 -0.00057 0.00080 1.87621 A91 1.92068 0.00008 0.00027 0.00090 0.00115 1.92184 A92 1.91994 0.00008 0.00058 0.00365 0.00422 1.92415 A93 2.05222 0.00018 -0.00539 -0.00091 -0.00630 2.04592 A94 2.16354 -0.00011 -0.00079 -0.00150 -0.00232 2.16123 A95 1.91583 0.00008 -0.00054 0.00091 0.00034 1.91617 A96 2.20376 0.00003 0.00137 0.00069 0.00203 2.20579 A97 1.90904 -0.00006 0.00036 0.00005 0.00040 1.90944 A98 1.93364 -0.00003 -0.00236 -0.00278 -0.00514 1.92850 A99 1.90979 0.00005 0.00063 0.00137 0.00199 1.91178 A100 1.92752 0.00003 -0.00156 -0.00027 -0.00185 1.92568 A101 1.90596 0.00005 0.00356 0.00342 0.00697 1.91294 A102 1.87743 -0.00005 -0.00053 -0.00169 -0.00222 1.87521 D1 3.04433 0.00004 -0.04766 -0.03249 -0.07943 2.96490 D2 -0.23388 0.00002 -0.04447 -0.02669 -0.07050 -0.30438 D3 -1.11933 0.00000 -0.04978 -0.03364 -0.08333 -1.20266 D4 1.88565 -0.00002 -0.04659 -0.02785 -0.07440 1.81124 D5 0.91531 0.00003 -0.05036 -0.03259 -0.08254 0.83276 D6 -2.36290 0.00002 -0.04718 -0.02680 -0.07362 -2.43651 D7 0.77332 -0.00003 0.04594 0.03324 0.07879 0.85211 D8 2.83626 0.00002 0.03976 0.03391 0.07345 2.90970 D9 -1.37096 0.00005 0.04696 0.03908 0.08641 -1.28455 D10 -1.33242 -0.00005 0.04672 0.03167 0.07830 -1.25412 D11 0.73051 0.00000 0.04053 0.03234 0.07296 0.80348 D12 2.80648 0.00002 0.04774 0.03751 0.08592 2.89240 D13 2.93017 -0.00001 0.04428 0.03142 0.07535 3.00551 D14 -1.29009 0.00004 0.03810 0.03209 0.07001 -1.22008 D15 0.78588 0.00007 0.04531 0.03726 0.08296 0.86885 D16 2.97578 -0.00003 0.00703 0.00925 0.01590 2.99168 D17 -0.14679 0.00001 0.00694 0.01090 0.01764 -0.12915 D18 -0.03076 -0.00001 0.00422 0.00375 0.00764 -0.02312 D19 3.12986 0.00002 0.00413 0.00540 0.00937 3.13923 D20 -2.88224 -0.00002 -0.01191 -0.01856 -0.02988 -2.91212 D21 0.13039 -0.00007 0.01536 -0.00398 0.01177 0.14216 D22 0.13364 -0.00002 -0.00839 -0.01257 -0.02032 0.11331 D23 -3.13692 -0.00008 0.01887 0.00201 0.02133 -3.11559 D24 -0.05327 0.00003 0.00024 0.00413 0.00422 -0.04905 D25 3.14145 0.00001 0.00267 0.00293 0.00573 -3.13601 D26 3.06944 0.00000 0.00034 0.00254 0.00256 3.07200 D27 -0.01903 -0.00002 0.00277 0.00134 0.00407 -0.01496 D28 0.03790 -0.00001 -0.00047 -0.00329 -0.00345 0.03444 D29 -3.01026 0.00003 -0.00718 -0.00342 -0.01025 -3.02051 D30 3.12765 0.00000 -0.00296 -0.00215 -0.00507 3.12257 D31 0.07949 0.00004 -0.00966 -0.00228 -0.01187 0.06762 D32 0.06140 -0.00001 -0.00380 -0.00539 -0.00928 0.05212 D33 -3.01505 0.00004 -0.01402 -0.01033 -0.02347 -3.03852 D34 3.10702 -0.00007 0.00376 -0.00499 -0.00148 3.10554 D35 0.03057 -0.00001 -0.00646 -0.00993 -0.01567 0.01490 D36 -2.07413 -0.00005 0.03764 0.02166 0.05924 -2.01489 D37 1.16510 0.00000 0.03020 0.02145 0.05172 1.21682 D38 -0.15240 0.00003 0.00847 0.01361 0.02164 -0.13076 D39 3.09591 0.00007 -0.01474 0.00106 -0.01352 3.08239 D40 2.93313 -0.00002 0.01727 0.01801 0.03403 2.96716 D41 -0.10174 0.00003 -0.00594 0.00546 -0.00113 -0.10287 D42 2.85704 -0.00010 -0.01509 -0.03930 -0.05365 2.80339 D43 -0.22366 -0.00005 -0.02457 -0.04400 -0.06691 -0.29058 D44 -0.52315 0.00002 0.01410 0.02553 0.03858 -0.48457 D45 1.55460 0.00007 0.01430 0.02566 0.03922 1.59383 D46 -2.67567 0.00004 0.00688 0.01912 0.02670 -2.64898 D47 2.50400 -0.00002 0.03869 0.03885 0.07614 2.58014 D48 -1.70143 0.00002 0.03889 0.03897 0.07678 -1.62465 D49 0.35148 -0.00001 0.03147 0.03243 0.06425 0.41573 D50 0.96871 -0.00005 -0.01459 -0.02028 -0.03420 0.93451 D51 -1.20366 0.00001 -0.00943 -0.01644 -0.02621 -1.22987 D52 2.99000 -0.00008 -0.01106 -0.02318 -0.03349 2.95651 D53 -1.14789 -0.00008 -0.01586 -0.02151 -0.03733 -1.18523 D54 2.96293 -0.00001 -0.01071 -0.01768 -0.02935 2.93359 D55 0.87340 -0.00010 -0.01233 -0.02442 -0.03663 0.83678 D56 2.89667 -0.00005 -0.01581 -0.02098 -0.03766 2.85900 D57 0.72431 0.00001 -0.01066 -0.01714 -0.02968 0.69463 D58 -1.36523 -0.00008 -0.01228 -0.02388 -0.03695 -1.40218 D59 -1.74335 0.00000 0.03605 0.02817 0.06350 -1.67984 D60 0.38943 -0.00002 0.04397 0.02999 0.07332 0.46275 D61 2.43403 -0.00003 0.04313 0.03039 0.07305 2.50708 D62 0.31646 0.00003 0.03852 0.03502 0.07392 0.39038 D63 2.44924 0.00001 0.04644 0.03684 0.08374 2.53298 D64 -1.78934 0.00000 0.04560 0.03724 0.08347 -1.70588 D65 2.62076 0.00001 0.04495 0.03897 0.08363 2.70439 D66 -1.52965 -0.00001 0.05288 0.04079 0.09345 -1.43620 D67 0.51495 -0.00002 0.05204 0.04119 0.09318 0.60813 D68 1.64786 -0.00009 -0.04385 -0.06526 -0.10894 1.53892 D69 -2.46239 -0.00003 -0.03625 -0.05268 -0.08955 -2.55194 D70 -0.47184 -0.00006 -0.04442 -0.05689 -0.10164 -0.57348 D71 -0.35659 -0.00010 -0.04644 -0.07247 -0.11838 -0.47497 D72 1.81634 -0.00003 -0.03884 -0.05989 -0.09899 1.71735 D73 -2.47629 -0.00006 -0.04701 -0.06410 -0.11108 -2.58737 D74 -2.57265 -0.00010 -0.04784 -0.07127 -0.11850 -2.69115 D75 -0.39971 -0.00004 -0.04024 -0.05869 -0.09911 -0.49883 D76 1.59084 -0.00006 -0.04842 -0.06290 -0.11120 1.47964 D77 -1.17709 0.00000 -0.01753 -0.00841 -0.02515 -1.20224 D78 3.03026 -0.00001 -0.01507 -0.01028 -0.02503 3.00523 D79 0.94007 0.00000 -0.02068 -0.01407 -0.03488 0.90519 D80 0.96721 0.00006 -0.01956 -0.00476 -0.02467 0.94255 D81 -1.10862 0.00005 -0.01709 -0.00664 -0.02455 -1.13317 D82 3.08437 0.00006 -0.02271 -0.01043 -0.03439 3.04998 D83 3.05368 0.00002 -0.02034 -0.00559 -0.02510 3.02858 D84 0.97785 0.00001 -0.01788 -0.00747 -0.02499 0.95286 D85 -1.11234 0.00002 -0.02349 -0.01126 -0.03483 -1.14718 D86 -0.52160 0.00001 0.03860 0.05712 0.09716 -0.42444 D87 2.63072 0.00002 0.03610 0.05625 0.09296 2.72369 D88 -2.61427 0.00001 0.04303 0.05884 0.10446 -2.50981 D89 0.53805 0.00003 0.04053 0.05797 0.10027 0.63832 D90 1.58869 0.00007 0.04172 0.06162 0.10417 1.69287 D91 -1.54217 0.00009 0.03921 0.06075 0.09998 -1.44219 D92 2.28768 0.00008 0.02425 0.02399 0.04693 2.33462 D93 -1.67992 0.00003 0.02817 0.01988 0.04724 -1.63268 D94 0.12589 0.00007 0.03059 0.02996 0.06055 0.18644 D95 2.44147 0.00003 0.03451 0.02586 0.06086 2.50233 D96 -1.93572 0.00007 0.03001 0.02827 0.05778 -1.87794 D97 0.37986 0.00003 0.03393 0.02416 0.05809 0.43795 D98 -0.99496 -0.00002 -0.00895 -0.01456 -0.02302 -1.01798 D99 -3.08050 -0.00003 -0.01227 -0.01601 -0.02789 -3.10839 D100 1.17133 0.00000 -0.01239 -0.01536 -0.02757 1.14375 D101 2.97598 0.00001 -0.01350 -0.01070 -0.02410 2.95188 D102 0.89044 0.00000 -0.01681 -0.01215 -0.02897 0.86147 D103 -1.14092 0.00003 -0.01693 -0.01150 -0.02865 -1.16957 D104 2.97537 -0.00001 -0.00990 -0.00815 -0.01796 2.95741 D105 -1.19776 0.00000 -0.01011 -0.00767 -0.01770 -1.21546 D106 0.91063 -0.00003 -0.01087 -0.00880 -0.01959 0.89104 D107 -0.97151 -0.00002 -0.00672 -0.01244 -0.01925 -0.99076 D108 1.13854 0.00000 -0.00694 -0.01197 -0.01899 1.11956 D109 -3.03625 -0.00003 -0.00770 -0.01310 -0.02088 -3.05713 D110 0.73393 0.00002 -0.02889 -0.02106 -0.04999 0.68394 D111 -1.39125 0.00001 -0.03527 -0.02186 -0.05716 -1.44841 D112 2.85368 -0.00003 -0.03341 -0.02409 -0.05768 2.79600 D113 2.80518 -0.00002 -0.02518 -0.02073 -0.04593 2.75925 D114 0.68000 -0.00002 -0.03156 -0.02153 -0.05310 0.62691 D115 -1.35825 -0.00006 -0.02970 -0.02376 -0.05362 -1.41188 D116 -1.45546 0.00004 -0.02701 -0.01800 -0.04486 -1.50032 D117 2.70254 0.00003 -0.03340 -0.01881 -0.05202 2.65052 D118 0.66429 -0.00001 -0.03154 -0.02104 -0.05255 0.61174 D119 -0.07253 -0.00004 -0.00196 0.00011 -0.00060 -0.07312 D120 -3.12655 -0.00001 -0.00766 -0.00473 -0.01294 -3.13949 D121 3.05818 -0.00005 0.00059 0.00097 0.00366 3.06184 D122 0.00416 -0.00003 -0.00510 -0.00387 -0.00869 -0.00453 D123 0.47176 -0.00012 -0.06027 -0.09877 -0.16120 0.31056 D124 -1.62367 -0.00010 -0.07707 -0.10629 -0.18455 -1.80821 D125 2.64616 -0.00016 -0.06617 -0.10714 -0.17528 2.47088 D126 -2.75278 -0.00013 -0.05475 -0.09386 -0.14913 -2.90191 D127 1.43497 -0.00011 -0.07155 -0.10137 -0.17247 1.26250 D128 -0.57839 -0.00017 -0.06065 -0.10223 -0.16321 -0.74159 D129 -0.22530 0.00017 0.07919 0.12562 0.20392 -0.02139 D130 -2.43926 0.00009 0.07756 0.11505 0.19232 -2.24694 D131 1.84320 0.00015 0.07184 0.11271 0.18142 2.02462 D132 1.89520 0.00001 0.09295 0.13009 0.22242 2.11762 D133 -0.31877 -0.00007 0.09132 0.11952 0.21083 -0.10794 D134 -2.31949 -0.00001 0.08560 0.11719 0.19993 -2.11956 D135 -2.35658 0.00020 0.08532 0.13419 0.21972 -2.13686 D136 1.71265 0.00013 0.08370 0.12362 0.20812 1.92077 D137 -0.28807 0.00019 0.07797 0.12129 0.19722 -0.09085 D138 2.82005 -0.00028 0.00602 0.02615 0.03506 2.85511 D139 -1.24263 -0.00033 0.00454 0.02557 0.02764 -1.21499 D140 0.78249 -0.00015 0.00799 0.02913 0.03670 0.81919 D141 0.44548 0.00007 0.04359 0.06328 0.10556 0.55103 D142 -1.71005 0.00019 0.04432 0.06631 0.11435 -1.59570 D143 2.53243 0.00015 0.03439 0.06130 0.09573 2.62816 D144 -0.07257 -0.00031 -0.01658 -0.03649 -0.05300 -0.12557 D145 3.07130 -0.00032 -0.02689 -0.04527 -0.07222 2.99908 D146 -1.07342 -0.00002 -0.03560 -0.04975 -0.08537 -1.15879 D147 0.98668 -0.00013 -0.03511 -0.05391 -0.08905 0.89763 D148 3.10351 0.00001 -0.03355 -0.04719 -0.08076 3.02275 D149 2.07051 -0.00003 -0.04620 -0.05874 -0.10491 1.96559 D150 -2.15258 -0.00014 -0.04571 -0.06291 -0.10860 -2.26117 D151 -0.03575 0.00000 -0.04415 -0.05619 -0.10031 -0.13606 D152 0.05351 0.00011 -0.01217 0.00085 -0.01134 0.04217 D153 -3.07758 -0.00004 -0.01403 -0.00911 -0.02312 -3.10070 D154 -2.95858 0.00008 -0.02695 -0.01481 -0.04175 -3.00033 D155 -0.82976 0.00005 -0.03021 -0.01693 -0.04713 -0.87689 D156 1.23740 0.00002 -0.03190 -0.01984 -0.05174 1.18566 D157 0.19381 -0.00007 -0.02883 -0.02504 -0.05387 0.13994 D158 2.32264 -0.00009 -0.03209 -0.02716 -0.05925 2.26339 D159 -1.89339 -0.00013 -0.03378 -0.03007 -0.06386 -1.95725 Item Value Threshold Converged? Maximum Force 0.000984 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 1.532641 0.001800 NO RMS Displacement 0.243662 0.001200 NO Predicted change in Energy=-3.075852D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025276 0.265368 -0.085725 2 6 0 -0.053833 0.188353 1.427902 3 6 0 1.072045 0.171511 2.265606 4 6 0 0.928262 0.278622 3.655807 5 6 0 -0.326097 0.462818 4.243164 6 6 0 -1.436459 0.495083 3.407830 7 6 0 -1.288833 0.285999 2.048792 8 6 0 -2.669272 0.296324 1.420531 9 6 0 -2.529390 0.869448 0.001248 10 6 0 -1.423064 0.011509 -0.694518 11 1 0 -1.405349 0.310684 -1.757427 12 7 0 -1.719024 -1.429502 -0.572405 13 6 0 -3.045965 -1.757408 -0.073726 14 6 0 -3.277217 -1.135523 1.314941 15 1 0 -2.847752 -1.771132 2.094425 16 1 0 -4.359282 -1.092893 1.495089 17 1 0 -3.119330 -2.848353 -0.000672 18 1 0 -3.850508 -1.446198 -0.771926 19 6 0 -1.347258 -2.186104 -1.754439 20 1 0 -1.410956 -3.259292 -1.543568 21 1 0 -1.988171 -1.970013 -2.633186 22 1 0 -0.311818 -1.963617 -2.035038 23 6 0 -2.223672 2.342819 0.021737 24 6 0 -2.549927 3.127636 1.051767 25 6 0 -3.327082 2.686148 2.262223 26 6 0 -3.399135 1.137740 2.504240 27 1 0 -4.439177 0.841745 2.644790 28 8 0 -2.731759 0.772825 3.752706 29 1 0 -4.358070 3.051576 2.186815 30 8 0 -2.729611 3.358651 3.389770 31 6 0 -3.439975 3.406748 4.548568 32 8 0 -4.585221 3.035191 4.664341 33 6 0 -2.579347 3.965563 5.654861 34 1 0 -1.769476 3.257526 5.862489 35 1 0 -2.120030 4.909503 5.346000 36 1 0 -3.184899 4.115432 6.549266 37 1 0 -2.316836 4.190602 1.035820 38 1 0 -1.723018 2.774128 -0.843758 39 1 0 -3.463788 0.722559 -0.559336 40 8 0 -0.428718 0.711015 5.613466 41 6 0 -1.066994 -0.235630 6.377526 42 8 0 -1.498077 -1.271547 5.939605 43 6 0 -1.133094 0.225827 7.812419 44 1 0 -1.508562 -0.585151 8.436712 45 1 0 -0.145244 0.545593 8.157941 46 1 0 -1.802979 1.088968 7.889099 47 1 0 1.801308 0.270522 4.301201 48 1 0 2.069399 0.094340 1.840317 49 1 0 0.334151 1.261734 -0.383461 50 1 0 0.686299 -0.454198 -0.507121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515854 0.000000 3 C 2.596474 1.403436 0.000000 4 C 3.861149 2.436436 1.401715 0.000000 5 C 4.343818 2.841682 2.439343 1.397259 0.000000 6 C 3.774803 2.434308 2.775242 2.387521 1.389866 7 C 2.480557 1.385736 2.373576 2.738259 2.402789 8 C 3.043104 2.617677 3.837601 4.235448 3.672254 9 C 2.577415 2.937280 4.311006 5.065593 4.797259 10 C 1.545602 2.531942 3.874726 4.952313 5.078161 11 H 2.168236 3.462352 4.726696 5.894902 6.098772 12 N 2.445040 3.064562 4.290410 5.272911 5.358248 13 C 3.635427 3.872173 5.113825 5.818016 5.564407 14 C 3.807819 3.486490 4.639847 5.016524 4.454020 15 H 4.106916 3.477041 4.378124 4.571398 3.995792 16 H 4.809102 4.492549 5.629541 5.874341 5.122376 17 H 4.390406 4.545292 5.641208 6.287353 6.064334 18 H 4.246497 4.682493 6.006256 6.739174 6.420042 19 C 3.246838 4.175918 5.250918 6.365817 6.635571 20 H 4.058157 4.749491 5.696096 6.709864 6.965435 21 H 3.916560 4.989253 6.160293 7.287892 7.480999 22 H 2.974945 4.085276 4.996938 6.241086 6.730795 23 C 3.026598 3.365594 4.539964 5.234698 4.995562 24 C 3.982503 3.874448 4.830193 5.195739 4.715049 25 C 4.719635 4.201098 5.067122 5.083917 4.227675 26 C 4.341875 3.640176 4.580611 4.559666 3.594849 27 H 5.222111 4.597714 5.564761 5.490780 4.428974 28 O 4.723994 3.594108 4.128192 3.694507 2.474644 29 H 5.630320 5.224984 6.147124 6.147562 5.214120 30 O 5.381533 4.589064 5.086668 4.789299 3.858887 31 C 6.557829 5.618059 6.003083 5.446439 4.296072 32 O 7.143399 6.253999 6.779326 6.246144 4.993459 33 C 7.291711 6.205862 6.262152 5.467456 4.397642 34 H 6.883058 5.659401 5.525875 4.584878 3.537789 35 H 7.447122 6.473788 6.490512 5.796025 4.920107 36 H 8.296344 7.173137 7.212893 6.325450 5.180005 37 H 4.681515 4.614424 5.399073 5.718268 5.305325 38 H 3.122631 3.825291 4.924849 5.788171 5.759368 39 H 3.500957 3.982748 5.371939 6.103655 5.742523 40 O 5.730806 4.234697 3.708304 2.420906 1.396374 41 C 6.565805 5.070014 4.652864 3.413687 2.364796 42 O 6.390294 4.957077 4.710225 3.675035 2.694341 43 C 7.975556 6.475204 5.969315 4.639978 3.667014 44 H 8.692264 7.199859 6.731614 5.435188 4.481329 45 H 8.249300 6.740134 6.028378 4.636044 3.919826 46 H 8.211965 6.754087 6.382098 5.102657 3.983226 47 H 4.752005 3.421133 2.164550 1.085730 2.136866 48 H 2.850710 2.164957 1.086987 2.152245 3.412894 49 H 1.100264 2.140961 2.958147 4.199424 4.741292 50 H 1.096215 2.169097 2.868506 4.233857 4.942780 6 7 8 9 10 6 C 0.000000 7 C 1.382930 0.000000 8 C 2.347060 1.516717 0.000000 9 C 3.597144 2.464108 1.537010 0.000000 10 C 4.130773 2.760273 2.471353 1.563364 0.000000 11 H 5.168642 3.808082 3.420106 2.160700 1.104353 12 N 4.430140 3.162069 2.802364 2.504185 1.476149 13 C 4.448085 3.430467 2.567590 2.678216 2.479568 14 C 3.229156 2.552045 1.559145 2.510964 2.965045 15 H 2.975317 2.581492 2.181826 3.384584 3.603574 16 H 3.837074 3.411098 2.188977 3.070968 3.825632 17 H 5.062461 4.168355 3.480139 3.764316 3.396697 18 H 5.202554 4.185586 3.039502 2.775854 2.832559 19 C 5.817710 4.536438 4.241534 3.717025 2.441042 20 H 6.213881 5.048668 4.797046 4.547949 3.379226 21 H 6.547898 5.244004 4.693912 3.910972 2.829171 22 H 6.077404 4.763716 4.754564 4.134047 2.633056 23 C 3.936935 3.035355 2.518596 1.504894 2.566905 24 C 3.704211 3.264861 2.857718 2.490667 3.745607 25 C 3.112496 3.156062 2.617711 3.008108 4.418290 26 C 2.254236 2.320834 1.554060 2.663344 3.924959 27 H 3.117486 3.254034 2.220103 3.261344 4.575719 28 O 1.368898 2.285248 2.381176 3.758154 4.697881 29 H 4.069686 4.133725 3.321241 3.589214 5.114523 30 O 3.142068 3.649007 3.641344 4.209311 5.439837 31 C 3.713913 4.540416 4.478095 5.286320 6.563957 32 O 4.236233 5.026463 4.657741 5.537266 6.918039 33 C 4.289472 5.311154 5.603655 6.446066 7.568761 34 H 3.710437 4.858526 5.413810 6.374522 7.324682 35 H 4.869382 5.739274 6.082137 6.712376 7.807942 36 H 5.102214 6.205956 6.415245 7.337754 8.509915 37 H 4.478656 4.162791 3.929073 3.485052 4.610609 38 H 4.832408 3.840071 3.487394 2.234297 2.782860 39 H 4.460965 3.423937 2.175501 1.099513 2.165276 40 O 2.434542 3.691522 4.772080 5.994573 6.424071 41 C 3.080510 4.365691 5.236609 6.634510 7.085314 42 O 3.087825 4.196208 4.924627 6.396213 6.757473 43 C 4.423226 5.766045 6.574271 7.961047 8.514575 44 H 5.144099 6.450792 7.165965 8.620615 9.151102 45 H 4.922737 6.220682 7.198996 8.504156 8.960139 46 H 4.535285 5.917626 6.574278 7.924270 8.659315 47 H 3.366256 3.823946 5.318366 6.132150 5.951544 48 H 3.861183 3.370151 4.761515 5.013165 4.316196 49 H 4.254022 3.082529 3.634137 2.915777 2.178904 50 H 4.553469 3.313869 3.941952 3.514418 2.168274 11 12 13 14 15 11 H 0.000000 12 N 2.128595 0.000000 13 C 3.131050 1.454983 0.000000 14 C 3.877480 2.465049 1.539031 0.000000 15 H 4.609908 2.915943 2.177236 1.093634 0.000000 16 H 4.612441 3.370283 2.151178 1.097787 1.761800 17 H 4.000429 2.073855 1.095847 2.165537 2.371411 18 H 3.168067 2.140868 1.109786 2.186366 3.054026 19 C 2.497466 1.451848 2.427794 3.774859 4.151800 20 H 3.576380 2.094324 2.662582 4.020497 4.184972 21 H 2.511616 2.147419 2.777582 4.236239 4.809235 22 H 2.538764 2.098761 3.371175 4.549911 4.849791 23 C 2.822171 3.852023 4.182958 3.857616 4.648667 24 C 4.139667 4.908751 5.037503 4.332752 5.017347 25 C 5.049106 5.249718 5.028009 3.937638 4.486118 26 C 4.777134 4.345026 3.892624 2.568466 2.988898 27 H 5.372677 4.786245 4.010856 2.651082 3.108482 28 O 5.686344 4.958071 4.598086 3.143567 3.038926 29 H 5.638093 5.887098 5.473390 4.411373 5.054515 30 O 6.126778 6.296549 6.186271 4.980200 5.292122 31 C 7.313747 7.250887 6.941856 5.578088 5.760555 32 O 7.666396 7.454669 6.912857 5.506742 5.720491 33 C 8.347361 8.284065 8.110909 6.733722 6.757102 34 H 8.177994 7.961070 7.875128 6.500181 6.375609 35 H 8.492266 8.681665 8.641672 7.357368 7.465468 36 H 9.308279 9.144030 8.852885 7.414796 7.389920 37 H 4.866909 5.876167 6.094386 5.419211 6.078223 38 H 2.646556 4.212381 4.783091 4.728731 5.527870 39 H 2.417071 2.770512 2.561372 2.645788 3.693297 40 O 7.446082 6.671709 6.729580 5.477313 4.939274 41 C 8.160295 7.081809 6.917427 5.596844 4.886084 42 O 7.858522 6.517672 6.228336 4.956950 4.105681 43 C 9.574094 8.566721 8.353657 6.976228 6.294708 44 H 10.233946 9.051045 8.727277 7.358714 6.589733 45 H 9.997878 9.088274 9.026535 7.711164 7.031144 46 H 9.686037 8.828749 8.547132 7.095160 6.545989 47 H 6.855016 6.247788 6.837291 6.056908 5.536422 48 H 5.006440 4.742939 5.767103 5.511342 5.265257 49 H 2.412082 3.390277 4.542724 4.655469 5.046058 50 H 2.554076 2.596354 3.976931 4.415153 4.581689 16 17 18 19 20 16 H 0.000000 17 H 2.618477 0.000000 18 H 2.350114 1.759401 0.000000 19 C 4.563643 2.579635 2.789096 0.000000 20 H 4.755980 2.338363 3.135945 1.095562 0.000000 21 H 4.840885 2.996854 2.684580 1.108901 1.784008 22 H 5.440765 3.578202 3.792822 1.095614 1.768734 23 C 4.305313 5.267919 4.199184 4.943081 5.873187 24 C 4.613368 6.094611 5.092870 6.128379 6.987550 25 C 3.991877 5.982854 5.153282 6.617561 7.314631 26 C 2.629827 4.716122 4.196872 5.778796 6.298530 27 H 2.251892 4.728349 4.153933 6.170985 6.597800 28 O 3.350608 5.229817 5.162166 6.403183 6.786236 29 H 4.201799 6.413169 5.407563 7.213305 7.901157 30 O 5.105085 7.083352 6.454665 7.688829 8.359057 31 C 5.515037 7.741104 7.212994 8.682590 9.255654 32 O 5.209250 7.650312 7.083477 8.885217 9.393328 33 C 6.786741 8.871645 8.497447 9.708697 10.265527 34 H 6.686361 8.572078 8.394711 9.371711 9.871531 35 H 7.474793 9.474694 8.989912 10.067823 10.709722 36 H 7.351906 9.560349 9.218167 10.584791 11.091771 37 H 5.683118 7.159972 6.115031 7.027660 7.935665 38 H 5.232012 5.854295 4.726788 5.057118 6.081880 39 H 2.884170 3.630725 2.213200 3.790553 4.586716 40 O 5.971972 7.171265 7.558799 7.970134 8.243255 41 C 5.950820 7.191649 7.767116 8.367303 8.485551 42 O 5.288869 6.356231 7.114006 7.749677 7.743165 43 C 7.214982 8.627868 9.158110 9.868539 9.987880 44 H 7.521339 8.882911 9.540709 10.317395 10.332790 45 H 8.052102 9.323466 9.871106 10.351922 10.497544 46 H 7.223473 8.915367 9.253799 10.194686 10.394049 47 H 6.905508 7.241973 7.786320 7.253914 7.545830 48 H 6.546499 6.242724 6.651494 5.458594 5.900034 49 H 5.576875 5.381996 4.999517 4.073611 4.983063 50 H 5.465772 4.524520 4.651538 2.947991 3.652567 21 22 23 24 25 21 H 0.000000 22 H 1.779882 0.000000 23 C 5.069970 5.141099 0.000000 24 C 6.315098 6.360687 1.335417 0.000000 25 C 6.887491 7.012743 2.520945 1.504688 0.000000 26 C 6.167827 6.305155 2.999458 2.605862 1.568863 27 H 6.463006 6.841486 3.747278 3.366346 2.187450 28 O 6.989685 6.844137 4.079603 3.587934 2.497349 29 H 7.352903 7.703788 3.121787 2.136235 1.096431 30 O 8.075914 7.975011 3.554087 2.356250 1.442427 31 C 9.088173 9.053732 4.806614 3.619076 2.399872 32 O 9.222290 9.387850 5.254528 4.147489 2.734030 33 C 10.211380 9.971530 5.872979 4.678832 3.702162 34 H 9.977549 9.578937 5.929364 4.875348 3.964155 35 H 10.536249 10.246420 5.911547 4.669080 3.988730 36 H 11.080714 10.904114 6.831892 5.621515 4.521262 37 H 7.177939 7.164124 2.109821 1.088340 2.188160 38 H 5.077325 5.084964 1.088928 2.098038 3.496839 39 H 3.705164 4.396379 2.121504 3.035653 3.440285 40 O 8.810623 8.103513 6.095250 5.581100 4.851030 41 C 9.222233 8.621338 6.955743 6.471041 5.529965 42 O 8.615149 8.092040 6.972180 6.659592 5.703661 43 C 10.708106 10.121293 8.146517 7.492285 6.455342 44 H 11.166491 10.629672 8.938467 8.331065 7.220300 45 H 11.232679 10.498605 8.587648 7.933925 7.033176 46 H 10.959478 10.489535 7.977751 7.173787 6.044470 47 H 8.213762 7.043054 6.229662 6.136381 6.024373 48 H 6.382606 4.992370 5.176229 5.582192 6.001456 49 H 4.571502 3.680743 2.806312 3.722818 4.736372 50 H 3.737731 2.368356 4.070740 5.072753 5.799850 26 27 28 29 30 26 C 0.000000 27 H 1.090438 0.000000 28 O 1.461924 2.036542 0.000000 29 H 2.164044 2.258247 3.207742 0.000000 30 O 2.482916 3.132480 2.611173 2.047749 0.000000 31 C 3.054398 3.346942 2.841218 2.558696 1.360053 32 O 3.110170 2.985150 3.063446 2.487972 2.274302 33 C 4.312198 4.719930 3.719543 4.003320 2.349800 34 H 4.292682 4.828756 3.398663 4.500424 2.654510 35 H 4.892638 5.405704 4.474919 4.294318 2.569741 36 H 5.027403 5.247397 4.381678 4.641024 3.280613 37 H 3.556346 4.278780 4.385753 2.605533 2.530535 38 H 4.086102 4.825101 5.113732 4.025525 4.390633 39 H 3.092256 3.351419 4.374025 3.710176 4.804522 40 O 4.321199 4.991383 2.961460 5.714890 4.153180 41 C 4.725186 5.144480 3.267737 6.260909 4.960831 42 O 4.606563 4.896108 3.237894 6.399405 5.427437 43 C 5.843226 6.165543 4.397295 7.073384 5.650069 44 H 6.460407 6.646119 5.027944 7.772175 6.520442 45 H 6.550021 6.994312 5.113491 7.725426 6.109640 46 H 5.616654 5.874814 4.251156 6.549532 5.123873 47 H 5.570076 6.481794 4.593675 7.081161 5.558460 48 H 5.606634 6.600557 5.212359 7.083619 6.007248 49 H 4.721399 5.668453 5.171722 5.641523 5.293483 50 H 5.319147 6.155040 5.597752 6.707712 6.433663 31 32 33 34 35 31 C 0.000000 32 O 1.209565 0.000000 33 C 1.508919 2.422860 0.000000 34 H 2.130545 3.068128 1.095590 0.000000 35 H 2.153236 3.170942 1.094253 1.765978 0.000000 36 H 2.137776 2.584717 1.090465 1.791951 1.792301 37 H 3.770314 4.432461 4.631964 4.946410 4.374152 38 H 5.694325 6.212851 6.662197 6.723807 6.559768 39 H 5.770279 5.821742 7.065094 7.108909 7.362688 40 O 4.179552 4.855837 3.901154 2.888661 4.534245 41 C 4.716254 5.100118 4.523216 3.600123 5.352133 42 O 5.252846 5.450206 5.355142 4.537852 6.240559 43 C 5.108100 5.451615 4.553277 3.660384 5.384616 44 H 5.897736 6.066589 5.440063 4.632588 6.333847 45 H 5.662953 6.173875 4.887378 3.906637 5.554323 46 H 4.383037 4.682705 3.724160 2.968319 4.600474 47 H 6.112950 6.968718 5.888622 4.910226 6.163493 48 H 6.975663 7.804338 7.151780 6.396919 7.281959 49 H 6.570390 7.268127 7.229142 6.886241 7.221908 50 H 7.582416 8.167544 8.256438 7.770435 8.420440 36 37 38 39 40 36 H 0.000000 37 H 5.581870 0.000000 38 H 7.654607 2.427310 0.000000 39 H 7.881725 3.985893 2.705571 0.000000 40 O 4.479097 6.052054 6.901260 6.878609 0.000000 41 C 4.842185 7.048934 7.850858 7.401541 1.373799 42 O 5.677728 7.385970 7.901399 7.076490 2.276060 43 C 4.575422 7.939961 9.042746 8.704318 2.359438 44 H 5.335545 8.845018 9.872076 9.298489 3.288895 45 H 4.956923 8.290146 9.406717 9.329253 2.565556 46 H 3.586689 7.540002 8.894322 8.617923 2.685135 47 H 6.685761 6.556589 6.720084 7.179860 2.624707 48 H 8.121024 6.055216 5.363576 6.063757 4.567004 49 H 8.281908 4.197661 2.594446 3.840050 6.070287 50 H 9.255285 5.742269 4.042304 4.314012 6.329500 41 42 43 44 45 41 C 0.000000 42 O 1.204463 0.000000 43 C 1.508717 2.425443 0.000000 44 H 2.134805 2.589748 1.090139 0.000000 45 H 2.151699 3.170673 1.094296 1.793023 0.000000 46 H 2.140348 3.076609 1.095280 1.785844 1.765111 47 H 3.576936 3.993531 4.576174 5.365619 4.328877 48 H 5.525587 5.603276 6.777850 7.534982 6.709743 49 H 7.065144 7.053775 8.390373 9.197936 8.584767 50 H 7.107755 6.855643 8.543265 9.210142 8.762097 46 47 48 49 50 46 H 0.000000 47 H 5.151093 0.000000 48 H 7.250680 2.481706 0.000000 49 H 8.545901 5.008105 3.052717 0.000000 50 H 8.892378 4.988831 2.779267 1.756054 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.779733 -0.677901 1.628795 2 6 0 1.380027 -1.153120 1.292933 3 6 0 0.642313 -2.098682 2.021853 4 6 0 -0.707680 -2.332301 1.725634 5 6 0 -1.372385 -1.595562 0.741909 6 6 0 -0.641462 -0.648889 0.033891 7 6 0 0.713606 -0.501506 0.267485 8 6 0 1.246240 0.535323 -0.702936 9 6 0 2.394994 1.279320 -0.003483 10 6 0 3.382079 0.169947 0.485458 11 1 0 4.282584 0.685105 0.864007 12 7 0 3.739294 -0.741748 -0.619179 13 6 0 3.327128 -0.310971 -1.946404 14 6 0 1.802201 -0.112327 -2.007692 15 1 0 1.299269 -1.067665 -2.182119 16 1 0 1.575134 0.531926 -2.867061 17 1 0 3.621834 -1.088191 -2.660516 18 1 0 3.847532 0.613148 -2.273221 19 6 0 5.120620 -1.185220 -0.563199 20 1 0 5.280052 -1.995055 -1.283618 21 1 0 5.849412 -0.379471 -0.785218 22 1 0 5.351318 -1.577160 0.433562 23 6 0 1.893102 2.167691 1.102686 24 6 0 0.647166 2.647726 1.126112 25 6 0 -0.374729 2.452153 0.039113 26 6 0 -0.085341 1.289449 -0.973658 27 1 0 -0.159741 1.670589 -1.992604 28 8 0 -1.111027 0.251590 -0.884002 29 1 0 -0.467669 3.375750 -0.544404 30 8 0 -1.637822 2.254027 0.706897 31 6 0 -2.772859 2.391878 -0.029603 32 8 0 -2.802767 2.789304 -1.171621 33 6 0 -3.967259 1.954686 0.782252 34 1 0 -3.892516 0.877218 0.966084 35 1 0 -3.975269 2.454752 1.755525 36 1 0 -4.883476 2.179077 0.235160 37 1 0 0.314494 3.289800 1.939472 38 1 0 2.582740 2.426268 1.904747 39 1 0 2.934554 1.907115 -0.727138 40 8 0 -2.749391 -1.745117 0.564850 41 6 0 -3.175995 -2.268392 -0.631609 42 8 0 -2.433194 -2.638148 -1.504682 43 6 0 -4.683948 -2.302372 -0.665558 44 1 0 -5.014088 -2.847206 -1.550186 45 1 0 -5.077044 -2.774063 0.240238 46 1 0 -5.072745 -1.278933 -0.697944 47 1 0 -1.277452 -3.060673 2.294531 48 1 0 1.108292 -2.645608 2.837498 49 1 0 2.739658 -0.081160 2.552307 50 1 0 3.446379 -1.522164 1.839724 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3101673 0.1702505 0.1381359 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2717.4901270076 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 2.93D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999031 0.042277 0.000335 0.012267 Ang= 5.05 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) = -1244.93564290 A.U. after 14 cycles NFock= 14 Conv=0.51D-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 0.001383755 -0.000544146 0.001040384 2 6 -0.001262009 0.001066173 -0.000617306 3 6 0.000301113 0.000513836 0.002298582 4 6 0.000887766 0.000297135 -0.002262317 5 6 -0.002120081 0.000343360 -0.001011176 6 6 0.003083224 -0.001398200 0.002305784 7 6 -0.000633782 -0.002128559 -0.001056905 8 6 0.000366059 0.001819522 -0.000000800 9 6 0.000271938 0.000932150 0.000251068 10 6 -0.000207232 0.002571161 -0.000803333 11 1 0.000308585 -0.000286456 0.000061363 12 7 0.000006165 -0.001461240 -0.000186154 13 6 -0.000996999 0.000254970 0.000777726 14 6 -0.000774128 -0.001314799 -0.000905520 15 1 0.000474336 -0.000295741 -0.000139349 16 1 0.000246494 0.000413452 0.000286393 17 1 0.000142169 -0.000071056 0.000066089 18 1 0.000181236 -0.000278698 0.000083614 19 6 -0.000374807 0.000348529 -0.000361338 20 1 -0.000083839 -0.000039377 -0.000012404 21 1 0.000117913 -0.000114570 -0.000019559 22 1 -0.000078436 0.000047311 0.000239463 23 6 -0.000703191 -0.000377836 0.002061987 24 6 -0.001076044 0.001077464 -0.000751618 25 6 -0.000567779 0.000283464 0.004466570 26 6 -0.001624532 -0.003789474 -0.001133405 27 1 0.000310165 0.000666346 -0.000221486 28 8 -0.000008493 0.002304079 -0.000971599 29 1 -0.000846601 -0.000268965 -0.000829424 30 8 0.002498308 0.000944511 0.000973540 31 6 0.001129625 -0.001172662 -0.000266510 32 8 -0.000890589 0.000312298 -0.003159421 33 6 0.000143124 0.000858150 -0.000414452 34 1 -0.000113156 -0.000145117 0.000203525 35 1 0.000172447 0.000071323 0.000187580 36 1 -0.000062398 0.000005827 0.000168229 37 1 -0.000297114 -0.000150490 -0.000617079 38 1 0.000030116 -0.000126620 -0.000177107 39 1 0.000141487 -0.000225067 -0.000349758 40 8 0.001510377 0.001110211 -0.001260899 41 6 -0.000839036 -0.002256752 0.001570102 42 8 0.000227467 0.000879183 0.000307194 43 6 0.000188011 0.000237378 -0.000305092 44 1 -0.000236639 0.000032559 0.000067284 45 1 -0.000028757 -0.000117234 0.000035385 46 1 -0.000353306 -0.000065938 0.000283993 47 1 0.000055131 -0.000231918 0.000136928 48 1 0.000060943 -0.000152209 -0.000019132 49 1 0.000036527 0.000073919 0.000102973 50 1 -0.000095536 -0.000451190 -0.000122614 ------------------------------------------------------------------- Cartesian Forces: Max 0.004466570 RMS 0.001032949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009811777 RMS 0.000798857 Search for a local minimum. Step number 20 out of a maximum of 300 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 DE= 1.02D-04 DEPred=-3.08D-04 R=-3.30D-01 Trust test=-3.30D-01 RLast= 1.04D+00 DXMaxT set to 5.19D-01 ITU= -1 1 1 1 1 0 1 0 -1 1 1 1 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00127 0.00436 0.00525 0.00576 0.00778 Eigenvalues --- 0.00848 0.00954 0.00982 0.01162 0.01271 Eigenvalues --- 0.01309 0.01555 0.01776 0.01803 0.01916 Eigenvalues --- 0.02230 0.02305 0.02545 0.02626 0.02692 Eigenvalues --- 0.02761 0.02799 0.02831 0.02910 0.03052 Eigenvalues --- 0.03541 0.03705 0.03724 0.04097 0.04250 Eigenvalues --- 0.04545 0.04645 0.04812 0.04886 0.04983 Eigenvalues --- 0.05220 0.05319 0.05558 0.05744 0.05786 Eigenvalues --- 0.06399 0.06600 0.07117 0.07221 0.07322 Eigenvalues --- 0.07358 0.07421 0.07471 0.07507 0.07531 Eigenvalues --- 0.08288 0.08450 0.08792 0.09040 0.09216 Eigenvalues --- 0.09251 0.09334 0.10059 0.10927 0.12559 Eigenvalues --- 0.15019 0.15414 0.15637 0.15944 0.15977 Eigenvalues --- 0.15990 0.15997 0.16005 0.16008 0.16019 Eigenvalues --- 0.16026 0.16047 0.16084 0.16667 0.16782 Eigenvalues --- 0.16886 0.17251 0.18873 0.19644 0.20896 Eigenvalues --- 0.21688 0.22516 0.24015 0.24248 0.24388 Eigenvalues --- 0.24739 0.25012 0.25027 0.25186 0.25204 Eigenvalues --- 0.25564 0.26338 0.26500 0.26972 0.27666 Eigenvalues --- 0.28038 0.28946 0.29982 0.30530 0.30762 Eigenvalues --- 0.30899 0.31003 0.31623 0.31773 0.31861 Eigenvalues --- 0.31917 0.31967 0.31990 0.32043 0.32051 Eigenvalues --- 0.32071 0.32086 0.32096 0.32111 0.32130 Eigenvalues --- 0.32166 0.32189 0.32198 0.32217 0.32233 Eigenvalues --- 0.32610 0.33257 0.33277 0.33361 0.33493 Eigenvalues --- 0.34289 0.36067 0.36768 0.37577 0.41509 Eigenvalues --- 0.45371 0.46737 0.47238 0.50196 0.51296 Eigenvalues --- 0.52495 0.53960 0.54200 0.55098 0.56214 Eigenvalues --- 0.59884 0.93925 1.00049 1.01075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.15610543D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.28486 0.53340 -0.50753 0.65771 0.03156 Iteration 1 RMS(Cart)= 0.20997376 RMS(Int)= 0.00661614 Iteration 2 RMS(Cart)= 0.01828533 RMS(Int)= 0.00040725 Iteration 3 RMS(Cart)= 0.00007760 RMS(Int)= 0.00040595 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86455 -0.00059 -0.00173 -0.00016 -0.00233 2.86222 R2 2.92076 0.00086 0.00431 -0.00021 0.00387 2.92463 R3 2.07920 0.00006 0.00026 -0.00001 0.00024 2.07944 R4 2.07155 0.00028 0.00066 0.00008 0.00074 2.07228 R5 2.65211 0.00075 0.00346 -0.00006 0.00341 2.65552 R6 2.61866 -0.00041 -0.00129 0.00064 -0.00045 2.61822 R7 2.64886 -0.00189 -0.00720 0.00051 -0.00697 2.64189 R8 2.05411 0.00007 0.00033 -0.00006 0.00027 2.05438 R9 2.64044 0.00069 0.00282 0.00015 0.00268 2.64312 R10 2.05173 0.00013 0.00048 -0.00016 0.00033 2.05206 R11 2.62647 -0.00112 -0.00202 0.00013 -0.00189 2.62458 R12 2.63876 0.00062 -0.00168 -0.00052 -0.00220 2.63656 R13 2.61336 0.00095 0.00503 -0.00003 0.00474 2.61810 R14 2.58684 0.00121 -0.00276 0.00065 -0.00301 2.58383 R15 2.86618 0.00025 -0.00246 0.00062 -0.00105 2.86513 R16 2.90453 -0.00011 0.00858 -0.00069 0.00851 2.91304 R17 2.94636 0.00113 0.00674 0.00131 0.00797 2.95433 R18 2.93675 -0.00033 0.00370 -0.00022 0.00476 2.94151 R19 2.95433 0.00034 -0.00647 0.00054 -0.00588 2.94845 R20 2.84384 -0.00066 0.00170 -0.00105 0.00030 2.84414 R21 2.07778 0.00009 0.00088 -0.00063 0.00025 2.07803 R22 2.08693 -0.00013 -0.00190 -0.00008 -0.00198 2.08494 R23 2.78952 0.00160 0.00793 0.00126 0.00923 2.79875 R24 2.74952 0.00040 0.00137 0.00071 0.00208 2.75160 R25 2.74359 -0.00010 -0.00043 0.00036 -0.00006 2.74353 R26 2.90835 -0.00066 -0.00598 -0.00005 -0.00619 2.90216 R27 2.07085 0.00007 0.00084 -0.00022 0.00062 2.07147 R28 2.09719 -0.00027 -0.00039 -0.00053 -0.00091 2.09628 R29 2.06667 0.00026 0.00106 -0.00005 0.00101 2.06768 R30 2.07452 -0.00018 -0.00139 0.00014 -0.00125 2.07326 R31 2.07031 0.00004 0.00034 -0.00005 0.00029 2.07060 R32 2.09552 -0.00008 -0.00013 -0.00016 -0.00029 2.09522 R33 2.07041 -0.00012 0.00028 -0.00021 0.00007 2.07048 R34 2.52357 -0.00101 -0.00115 -0.00034 -0.00191 2.52166 R35 2.05778 0.00010 -0.00001 0.00003 0.00002 2.05780 R36 2.84345 -0.00038 0.00004 -0.00073 -0.00081 2.84263 R37 2.05666 -0.00020 -0.00158 0.00035 -0.00123 2.05544 R38 2.96472 0.00162 -0.00612 0.00238 -0.00336 2.96136 R39 2.07195 0.00077 0.00231 -0.00082 0.00149 2.07345 R40 2.72579 -0.00023 0.00138 -0.00180 -0.00042 2.72537 R41 2.06063 -0.00050 -0.00189 0.00100 -0.00089 2.05974 R42 2.76264 0.00005 -0.00297 0.00008 -0.00297 2.75967 R43 2.57013 -0.00297 -0.00733 0.00141 -0.00592 2.56420 R44 2.28575 0.00045 0.00324 -0.00050 0.00275 2.28849 R45 2.85144 0.00046 0.00063 -0.00030 0.00033 2.85178 R46 2.07037 0.00004 -0.00074 0.00004 -0.00070 2.06966 R47 2.06784 0.00008 0.00097 -0.00016 0.00082 2.06866 R48 2.06068 0.00018 0.00015 -0.00009 0.00006 2.06074 R49 2.59610 0.00245 0.00239 -0.00007 0.00232 2.59842 R50 2.27611 -0.00095 -0.00050 -0.00020 -0.00070 2.27540 R51 2.85106 0.00013 0.00072 -0.00028 0.00044 2.85150 R52 2.06007 0.00009 0.00071 -0.00023 0.00048 2.06054 R53 2.06792 -0.00005 -0.00071 0.00016 -0.00055 2.06736 R54 2.06978 0.00018 0.00100 -0.00015 0.00085 2.07063 A1 1.94757 -0.00025 0.01114 -0.00123 0.01050 1.95807 A2 1.89903 -0.00005 -0.00617 0.00023 -0.00613 1.89290 A3 1.94199 0.00021 0.00205 0.00039 0.00226 1.94425 A4 1.91514 -0.00008 0.00004 0.00006 0.00008 1.91522 A5 1.90479 0.00010 -0.00909 0.00028 -0.00911 1.89567 A6 1.85287 0.00009 0.00156 0.00034 0.00198 1.85486 A7 2.19139 -0.00041 -0.01245 0.00058 -0.01256 2.17882 A8 2.04948 0.00030 0.00936 -0.00023 0.00960 2.05908 A9 2.03573 0.00011 0.00215 -0.00018 0.00222 2.03796 A10 2.10457 0.00020 0.00043 -0.00013 0.00041 2.10498 A11 2.09832 -0.00010 -0.00217 0.00050 -0.00173 2.09659 A12 2.08012 -0.00010 0.00175 -0.00038 0.00132 2.08144 A13 2.11656 0.00009 -0.00023 0.00010 -0.00031 2.11625 A14 2.10191 0.00000 0.00248 -0.00002 0.00255 2.10446 A15 2.06346 -0.00009 -0.00216 -0.00010 -0.00217 2.06129 A16 2.05738 -0.00013 -0.00041 0.00017 -0.00016 2.05722 A17 2.09662 -0.00053 -0.00715 -0.00124 -0.00842 2.08819 A18 2.12581 0.00065 0.00690 0.00100 0.00785 2.13366 A19 2.09652 0.00043 0.00183 -0.00034 0.00188 2.09841 A20 2.22590 0.00074 -0.00378 0.00059 -0.00377 2.22213 A21 1.95980 -0.00118 0.00133 -0.00033 0.00121 1.96102 A22 2.14851 -0.00072 -0.00602 0.00045 -0.00612 2.14239 A23 2.24725 0.00017 -0.00731 0.00022 -0.00681 2.24044 A24 1.88481 0.00053 0.01003 -0.00064 0.00995 1.89477 A25 1.87780 -0.00002 -0.00880 0.00059 -0.00857 1.86923 A26 1.95701 -0.00019 0.00083 -0.00105 -0.00031 1.95671 A27 1.71356 0.00026 0.01260 -0.00108 0.01204 1.72560 A28 1.89166 0.00024 0.00340 0.00075 0.00428 1.89595 A29 2.07691 -0.00029 -0.01182 -0.00002 -0.01137 2.06554 A30 1.94048 -0.00003 0.00395 0.00051 0.00385 1.94433 A31 1.84495 -0.00021 0.00521 -0.00084 0.00484 1.84979 A32 1.95087 -0.00006 -0.00601 0.00260 -0.00295 1.94792 A33 1.92159 0.00023 -0.00218 0.00035 -0.00192 1.91967 A34 1.98186 0.00042 0.00625 0.00064 0.00609 1.98794 A35 1.87671 -0.00017 -0.00326 -0.00180 -0.00529 1.87143 A36 1.88639 -0.00021 -0.00011 -0.00107 -0.00101 1.88537 A37 1.95471 0.00027 0.00952 -0.00024 0.00971 1.96441 A38 1.89664 -0.00003 -0.00485 0.00022 -0.00487 1.89177 A39 1.88501 -0.00012 0.00165 0.00002 0.00168 1.88669 A40 1.86610 0.00018 0.00342 -0.00080 0.00249 1.86858 A41 1.93587 -0.00029 -0.00191 0.00010 -0.00179 1.93408 A42 1.92548 -0.00001 -0.00833 0.00073 -0.00767 1.91780 A43 2.01663 0.00032 0.00157 0.00159 0.00344 2.02006 A44 1.97147 -0.00024 -0.00244 0.00015 -0.00243 1.96903 A45 1.97700 -0.00001 -0.00041 -0.00024 -0.00085 1.97615 A46 1.93395 -0.00029 -0.00092 -0.00068 -0.00118 1.93276 A47 1.88417 -0.00001 -0.00171 -0.00051 -0.00232 1.88185 A48 1.96311 0.00010 0.00181 0.00141 0.00307 1.96618 A49 1.90928 0.00015 -0.00242 0.00024 -0.00235 1.90693 A50 1.92348 0.00011 0.00286 -0.00012 0.00268 1.92616 A51 1.84686 -0.00006 0.00016 -0.00034 -0.00013 1.84673 A52 1.95369 0.00019 0.00385 0.00044 0.00475 1.95843 A53 1.90959 0.00004 -0.00385 0.00103 -0.00297 1.90662 A54 1.91512 -0.00037 0.00072 -0.00039 0.00022 1.91534 A55 1.92758 -0.00015 -0.00714 -0.00144 -0.00873 1.91885 A56 1.88795 0.00013 0.00461 0.00026 0.00474 1.89269 A57 1.86782 0.00015 0.00181 0.00008 0.00196 1.86979 A58 1.91653 -0.00001 -0.00057 0.00071 0.00014 1.91668 A59 1.97755 0.00030 0.00257 -0.00040 0.00217 1.97972 A60 1.92270 -0.00035 -0.00164 -0.00074 -0.00237 1.92033 A61 1.88579 -0.00010 -0.00111 0.00022 -0.00089 1.88490 A62 1.87881 0.00010 -0.00026 0.00035 0.00009 1.87890 A63 1.87937 0.00006 0.00091 -0.00011 0.00080 1.88017 A64 2.13679 0.00102 -0.00818 0.00018 -0.00679 2.13000 A65 2.06051 -0.00071 0.00354 -0.00059 0.00233 2.06284 A66 2.08587 -0.00031 0.00460 0.00038 0.00434 2.09021 A67 2.18247 -0.00037 -0.02468 0.00098 -0.02237 2.16010 A68 2.10641 -0.00027 0.00625 0.00015 0.00572 2.11213 A69 1.99212 0.00063 0.01759 -0.00109 0.01583 2.00796 A70 2.02350 -0.00026 -0.00357 0.00109 0.00011 2.02362 A71 1.90980 -0.00056 -0.00703 0.00063 -0.00732 1.90247 A72 1.85263 -0.00024 0.01195 0.00063 0.01205 1.86467 A73 1.87168 0.00000 -0.01226 0.00161 -0.01096 1.86072 A74 1.93755 0.00107 0.00228 0.00051 0.00160 1.93915 A75 1.86279 0.00000 0.00949 -0.00507 0.00479 1.86758 A76 1.98802 0.00012 -0.00177 -0.00030 -0.00007 1.98795 A77 1.97236 0.00022 0.00160 -0.00202 -0.00102 1.97134 A78 1.81932 0.00009 0.01835 -0.00103 0.01772 1.83705 A79 1.90879 -0.00037 -0.01179 -0.00059 -0.01303 1.89576 A80 1.93599 -0.00054 -0.00545 0.00334 -0.00345 1.93254 A81 1.83131 0.00051 0.00012 0.00089 0.00112 1.83243 A82 1.84155 0.00077 0.01728 -0.00105 0.01787 1.85942 A83 2.05575 -0.00981 -0.01990 -0.00191 -0.02180 2.03395 A84 2.17150 -0.00465 -0.00931 -0.00017 -0.00942 2.16207 A85 1.91758 0.00245 0.00916 -0.00075 0.00846 1.92604 A86 2.19397 0.00222 0.00021 0.00084 0.00109 2.19507 A87 1.89782 -0.00006 0.00933 -0.00169 0.00765 1.90546 A88 1.93044 0.00043 -0.00328 0.00047 -0.00281 1.92763 A89 1.91295 -0.00008 -0.00054 -0.00018 -0.00072 1.91223 A90 1.87621 -0.00004 -0.00115 -0.00001 -0.00117 1.87505 A91 1.92184 -0.00014 -0.00105 0.00042 -0.00062 1.92122 A92 1.92415 -0.00012 -0.00320 0.00097 -0.00223 1.92193 A93 2.04592 0.00105 0.00697 -0.00006 0.00692 2.05284 A94 2.16123 -0.00029 0.00203 -0.00088 0.00116 2.16239 A95 1.91617 0.00054 0.00007 -0.00012 -0.00004 1.91613 A96 2.20579 -0.00025 -0.00214 0.00100 -0.00113 2.20465 A97 1.90944 -0.00006 -0.00013 -0.00064 -0.00077 1.90866 A98 1.92850 0.00006 0.00373 -0.00044 0.00329 1.93179 A99 1.91178 0.00030 -0.00118 0.00044 -0.00074 1.91104 A100 1.92568 -0.00001 0.00137 0.00002 0.00140 1.92708 A101 1.91294 -0.00034 -0.00549 0.00118 -0.00431 1.90863 A102 1.87521 0.00005 0.00159 -0.00053 0.00106 1.87627 D1 2.96490 0.00039 0.07393 -0.00397 0.06968 3.03458 D2 -0.30438 0.00047 0.06558 -0.00235 0.06300 -0.24138 D3 -1.20266 0.00010 0.07691 -0.00452 0.07235 -1.13032 D4 1.81124 0.00017 0.06857 -0.00290 0.06566 1.87691 D5 0.83276 0.00030 0.07624 -0.00374 0.07234 0.90511 D6 -2.43651 0.00037 0.06790 -0.00212 0.06566 -2.37085 D7 0.85211 -0.00042 -0.07288 0.00438 -0.06835 0.78376 D8 2.90970 -0.00005 -0.06608 0.00339 -0.06260 2.84710 D9 -1.28455 -0.00015 -0.07782 0.00440 -0.07356 -1.35811 D10 -1.25412 -0.00014 -0.07243 0.00484 -0.06755 -1.32167 D11 0.80348 0.00023 -0.06563 0.00385 -0.06180 0.74167 D12 2.89240 0.00013 -0.07736 0.00486 -0.07276 2.81965 D13 3.00551 -0.00025 -0.06920 0.00424 -0.06483 2.94068 D14 -1.22008 0.00011 -0.06240 0.00325 -0.05908 -1.27916 D15 0.86885 0.00001 -0.07414 0.00425 -0.07003 0.79881 D16 2.99168 -0.00015 -0.01550 0.00171 -0.01363 2.97805 D17 -0.12915 -0.00010 -0.01608 0.00209 -0.01391 -0.14306 D18 -0.02312 -0.00024 -0.00775 0.00010 -0.00752 -0.03065 D19 3.13923 -0.00019 -0.00834 0.00048 -0.00780 3.13143 D20 -2.91212 0.00016 0.02719 -0.00204 0.02491 -2.88721 D21 0.14216 -0.00017 -0.01291 -0.00157 -0.01463 0.12752 D22 0.11331 0.00019 0.01835 -0.00051 0.01760 0.13091 D23 -3.11559 -0.00014 -0.02175 -0.00004 -0.02194 -3.13753 D24 -0.04905 0.00005 -0.00274 -0.00010 -0.00279 -0.05184 D25 -3.13601 0.00002 -0.00469 0.00044 -0.00430 -3.14031 D26 3.07200 -0.00001 -0.00220 -0.00048 -0.00256 3.06945 D27 -0.01496 -0.00003 -0.00415 0.00007 -0.00407 -0.01903 D28 0.03444 0.00012 0.00267 0.00054 0.00310 0.03754 D29 -3.02051 0.00022 0.01027 0.00143 0.01155 -3.00896 D30 3.12257 0.00015 0.00471 0.00001 0.00471 3.12729 D31 0.06762 0.00025 0.01230 0.00090 0.01317 0.08079 D32 0.05212 -0.00009 0.00803 -0.00097 0.00709 0.05921 D33 -3.03852 0.00039 0.02168 0.00112 0.02248 -3.01604 D34 3.10554 -0.00026 -0.00055 -0.00200 -0.00247 3.10307 D35 0.01490 0.00022 0.01310 0.00010 0.01292 0.02782 D36 -2.01489 -0.00010 -0.05244 -0.01271 -0.06512 -2.08001 D37 1.21682 0.00005 -0.04407 -0.01173 -0.05583 1.16099 D38 -0.13076 -0.00004 -0.01897 0.00099 -0.01782 -0.14858 D39 3.08239 0.00023 0.01494 0.00057 0.01546 3.09784 D40 2.96716 -0.00040 -0.03087 -0.00078 -0.03119 2.93598 D41 -0.10287 -0.00013 0.00304 -0.00120 0.00208 -0.10079 D42 2.80339 0.00011 0.04510 -0.00450 0.04032 2.84371 D43 -0.29058 0.00052 0.05783 -0.00254 0.05466 -0.23591 D44 -0.48457 -0.00010 -0.03297 0.00338 -0.02922 -0.51379 D45 1.59383 0.00007 -0.03394 0.00407 -0.02961 1.56421 D46 -2.64898 0.00011 -0.02231 0.00370 -0.01890 -2.66788 D47 2.58014 -0.00044 -0.06917 0.00384 -0.06481 2.51532 D48 -1.62465 -0.00027 -0.07014 0.00453 -0.06521 -1.68986 D49 0.41573 -0.00023 -0.05851 0.00415 -0.05450 0.36123 D50 0.93451 -0.00011 0.02885 -0.00180 0.02678 0.96129 D51 -1.22987 -0.00045 0.02131 -0.00361 0.01779 -1.21208 D52 2.95651 -0.00030 0.02678 -0.00420 0.02226 2.97877 D53 -1.18523 0.00000 0.03104 -0.00132 0.02970 -1.15552 D54 2.93359 -0.00035 0.02350 -0.00313 0.02071 2.95429 D55 0.83678 -0.00020 0.02897 -0.00372 0.02518 0.86196 D56 2.85900 0.00005 0.03227 -0.00276 0.02986 2.88886 D57 0.69463 -0.00029 0.02473 -0.00457 0.02086 0.71549 D58 -1.40218 -0.00014 0.03020 -0.00516 0.02534 -1.37684 D59 -1.67984 -0.00016 -0.05759 0.00385 -0.05353 -1.73337 D60 0.46275 -0.00019 -0.06679 0.00303 -0.06353 0.39922 D61 2.50708 -0.00020 -0.06642 0.00350 -0.06276 2.44432 D62 0.39038 -0.00015 -0.06578 0.00443 -0.06155 0.32884 D63 2.53298 -0.00018 -0.07497 0.00361 -0.07155 2.46143 D64 -1.70588 -0.00019 -0.07461 0.00409 -0.07078 -1.77665 D65 2.70439 -0.00036 -0.07564 0.00544 -0.07015 2.63424 D66 -1.43620 -0.00039 -0.08483 0.00462 -0.08015 -1.51635 D67 0.60813 -0.00040 -0.08447 0.00510 -0.07938 0.52875 D68 1.53892 0.00009 0.09530 -0.00237 0.09288 1.63180 D69 -2.55194 -0.00013 0.07900 -0.00515 0.07407 -2.47787 D70 -0.57348 0.00063 0.09063 -0.00562 0.08516 -0.48831 D71 -0.47497 0.00006 0.10254 -0.00234 0.09998 -0.37499 D72 1.71735 -0.00016 0.08623 -0.00512 0.08117 1.79852 D73 -2.58737 0.00060 0.09786 -0.00559 0.09227 -2.49510 D74 -2.69115 -0.00001 0.10436 -0.00392 0.10023 -2.59092 D75 -0.49883 -0.00023 0.08806 -0.00670 0.08142 -0.41741 D76 1.47964 0.00053 0.09969 -0.00717 0.09251 1.57215 D77 -1.20224 0.00023 0.02517 -0.00237 0.02251 -1.17973 D78 3.00523 0.00000 0.02341 -0.00199 0.02130 3.02653 D79 0.90519 0.00007 0.03252 -0.00244 0.03010 0.93530 D80 0.94255 0.00028 0.02520 0.00069 0.02603 0.96858 D81 -1.13317 0.00004 0.02344 0.00107 0.02481 -1.10835 D82 3.04998 0.00011 0.03255 0.00063 0.03362 3.08360 D83 3.02858 0.00015 0.02665 -0.00148 0.02486 3.05343 D84 0.95286 -0.00008 0.02489 -0.00110 0.02364 0.97650 D85 -1.14718 -0.00001 0.03400 -0.00154 0.03245 -1.11473 D86 -0.42444 -0.00016 -0.08349 0.00365 -0.08048 -0.50492 D87 2.72369 0.00009 -0.07974 0.01021 -0.06982 2.65387 D88 -2.50981 -0.00015 -0.09027 0.00240 -0.08894 -2.59875 D89 0.63832 0.00010 -0.08652 0.00896 -0.07828 0.56004 D90 1.69287 -0.00006 -0.08998 0.00500 -0.08537 1.60750 D91 -1.44219 0.00020 -0.08623 0.01156 -0.07471 -1.51690 D92 2.33462 -0.00013 -0.04107 0.00218 -0.03840 2.29622 D93 -1.63268 -0.00007 -0.04263 0.00359 -0.03872 -1.67140 D94 0.18644 -0.00021 -0.05284 0.00240 -0.05049 0.13595 D95 2.50233 -0.00015 -0.05440 0.00381 -0.05081 2.45152 D96 -1.87794 -0.00024 -0.05067 0.00287 -0.04763 -1.92557 D97 0.43795 -0.00018 -0.05222 0.00428 -0.04795 0.39000 D98 -1.01798 0.00012 0.01801 0.00105 0.01886 -0.99912 D99 -3.10839 0.00011 0.02255 0.00147 0.02387 -3.08453 D100 1.14375 0.00013 0.02240 0.00141 0.02374 1.16749 D101 2.95188 0.00017 0.02050 -0.00055 0.01991 2.97179 D102 0.86147 0.00016 0.02505 -0.00013 0.02491 0.88638 D103 -1.16957 0.00018 0.02490 -0.00019 0.02478 -1.14479 D104 2.95741 -0.00011 0.01575 -0.00181 0.01391 2.97132 D105 -1.21546 -0.00005 0.01566 -0.00128 0.01434 -1.20112 D106 0.89104 -0.00002 0.01740 -0.00222 0.01515 0.90619 D107 -0.99076 0.00010 0.01522 0.00045 0.01570 -0.97506 D108 1.11956 0.00017 0.01513 0.00097 0.01613 1.13569 D109 -3.05713 0.00020 0.01687 0.00003 0.01694 -3.04019 D110 0.68394 0.00012 0.04646 -0.00472 0.04173 0.72567 D111 -1.44841 0.00004 0.05379 -0.00531 0.04845 -1.39996 D112 2.79600 -0.00013 0.05293 -0.00476 0.04821 2.84420 D113 2.75925 0.00004 0.04229 -0.00561 0.03669 2.79594 D114 0.62691 -0.00004 0.04962 -0.00620 0.04341 0.67031 D115 -1.41188 -0.00022 0.04876 -0.00565 0.04316 -1.36871 D116 -1.50032 0.00012 0.04270 -0.00595 0.03668 -1.46364 D117 2.65052 0.00004 0.05003 -0.00655 0.04340 2.69392 D118 0.61174 -0.00014 0.04917 -0.00600 0.04316 0.65489 D119 -0.07312 0.00043 0.00089 0.00491 0.00528 -0.06784 D120 -3.13949 0.00044 0.01281 0.00436 0.01739 -3.12211 D121 3.06184 0.00017 -0.00292 -0.00175 -0.00555 3.05629 D122 -0.00453 0.00018 0.00899 -0.00229 0.00656 0.00203 D123 0.31056 -0.00063 0.13828 -0.01285 0.12633 0.43689 D124 -1.80821 0.00000 0.16210 -0.01625 0.14630 -1.66191 D125 2.47088 0.00041 0.14821 -0.01098 0.13799 2.60887 D126 -2.90191 -0.00067 0.12667 -0.01230 0.11461 -2.78730 D127 1.26250 -0.00004 0.15049 -0.01570 0.13458 1.39708 D128 -0.74159 0.00037 0.13660 -0.01042 0.12627 -0.61532 D129 -0.02139 0.00036 -0.17604 0.01071 -0.16517 -0.18656 D130 -2.24694 0.00027 -0.16723 0.01415 -0.15310 -2.40004 D131 2.02462 0.00017 -0.15758 0.01152 -0.14496 1.87966 D132 2.11762 -0.00055 -0.19665 0.01353 -0.18296 1.93466 D133 -0.10794 -0.00064 -0.18784 0.01697 -0.17088 -0.27882 D134 -2.11956 -0.00074 -0.17819 0.01434 -0.16275 -2.28231 D135 -2.13686 0.00001 -0.19124 0.00866 -0.18273 -2.31959 D136 1.92077 -0.00007 -0.18243 0.01210 -0.17066 1.75011 D137 -0.09085 -0.00017 -0.17278 0.00947 -0.16252 -0.25337 D138 2.85511 -0.00213 -0.08865 -0.01453 -0.10431 2.75080 D139 -1.21499 -0.00193 -0.08316 -0.01240 -0.09460 -1.30959 D140 0.81919 -0.00137 -0.09110 -0.01315 -0.10407 0.71512 D141 0.55103 -0.00056 -0.09313 0.00523 -0.08741 0.46362 D142 -1.59570 -0.00046 -0.09940 0.00439 -0.09650 -1.69220 D143 2.62816 -0.00004 -0.08287 0.00290 -0.08003 2.54814 D144 -0.12557 -0.00119 0.04046 0.00928 0.04971 -0.07586 D145 2.99908 -0.00014 0.05877 0.00459 0.06340 3.06248 D146 -1.15879 -0.00072 0.07119 -0.01155 0.05965 -1.09914 D147 0.89763 -0.00055 0.07351 -0.01231 0.06121 0.95884 D148 3.02275 -0.00047 0.06704 -0.01092 0.05613 3.07888 D149 1.96559 0.00027 0.08986 -0.01632 0.07353 2.03912 D150 -2.26117 0.00044 0.09217 -0.01708 0.07508 -2.18609 D151 -0.13606 0.00052 0.08571 -0.01569 0.07001 -0.06605 D152 0.04217 0.00021 0.01239 0.00341 0.01581 0.05798 D153 -3.10070 0.00047 0.02032 0.00159 0.02189 -3.07881 D154 -3.00033 -0.00021 0.03023 -0.00569 0.02454 -2.97579 D155 -0.87689 -0.00022 0.03428 -0.00637 0.02791 -0.84898 D156 1.18566 0.00006 0.03776 -0.00701 0.03074 1.21640 D157 0.13994 0.00006 0.03838 -0.00757 0.03082 0.17075 D158 2.26339 0.00005 0.04243 -0.00825 0.03418 2.29757 D159 -1.95725 0.00033 0.04591 -0.00890 0.03701 -1.92024 Item Value Threshold Converged? Maximum Force 0.009812 0.000450 NO RMS Force 0.000799 0.000300 NO Maximum Displacement 1.378423 0.001800 NO RMS Displacement 0.212852 0.001200 NO Predicted change in Energy=-6.264927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035815 0.101670 -0.090171 2 6 0 0.025796 0.029441 1.422692 3 6 0 1.173727 -0.026011 2.231319 4 6 0 1.073495 0.105197 3.619561 5 6 0 -0.155821 0.355706 4.237884 6 6 0 -1.285323 0.425318 3.432696 7 6 0 -1.188519 0.180211 2.072551 8 6 0 -2.575861 0.265113 1.466892 9 6 0 -2.421333 0.889041 0.065786 10 6 0 -1.387204 -0.002116 -0.689728 11 1 0 -1.352407 0.355792 -1.732787 12 7 0 -1.796836 -1.425041 -0.658875 13 6 0 -3.120550 -1.690354 -0.113374 14 6 0 -3.239387 -1.142435 1.316383 15 1 0 -2.774688 -1.837464 2.022211 16 1 0 -4.303299 -1.080364 1.576993 17 1 0 -3.265251 -2.776817 -0.097403 18 1 0 -3.933988 -1.286454 -0.750348 19 6 0 -1.547096 -2.110152 -1.914270 20 1 0 -1.702263 -3.187321 -1.786890 21 1 0 -2.199461 -1.765590 -2.741925 22 1 0 -0.507123 -1.958604 -2.224016 23 6 0 -2.032195 2.340735 0.145383 24 6 0 -2.383080 3.112220 1.176075 25 6 0 -3.260246 2.648704 2.306792 26 6 0 -3.271540 1.105200 2.577400 27 1 0 -4.298464 0.792525 2.766325 28 8 0 -2.548700 0.790709 3.806720 29 1 0 -4.297490 2.937800 2.095970 30 8 0 -2.849208 3.378749 3.480689 31 6 0 -3.762090 3.485137 4.478965 32 8 0 -4.898709 3.074571 4.400895 33 6 0 -3.153462 4.174457 5.675534 34 1 0 -2.331597 3.563182 6.063326 35 1 0 -2.733514 5.143091 5.386173 36 1 0 -3.914330 4.310246 6.444832 37 1 0 -2.108114 4.164097 1.207959 38 1 0 -1.460136 2.765885 -0.677894 39 1 0 -3.371921 0.821182 -0.482843 40 8 0 -0.196486 0.638383 5.603550 41 6 0 -0.910796 -0.215772 6.410316 42 8 0 -1.450497 -1.217467 6.016408 43 6 0 -0.910690 0.300920 7.828044 44 1 0 -1.329289 -0.458218 8.489437 45 1 0 0.103246 0.564471 8.143188 46 1 0 -1.520461 1.209449 7.886172 47 1 0 1.961009 0.063460 4.243871 48 1 0 2.154125 -0.152923 1.779033 49 1 0 0.496883 1.054645 -0.390365 50 1 0 0.657248 -0.690659 -0.524425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514620 0.000000 3 C 2.588525 1.405239 0.000000 4 C 3.852130 2.435086 1.398027 0.000000 5 C 4.339737 2.839848 2.437152 1.398676 0.000000 6 C 3.776340 2.432255 2.773793 2.387764 1.388866 7 C 2.486469 1.385500 2.376540 2.741455 2.405396 8 C 3.044997 2.612683 3.837774 4.239971 3.680108 9 C 2.584927 2.927208 4.295498 5.045548 4.777383 10 C 1.547650 2.541630 3.884771 4.963520 5.091728 11 H 2.165623 3.458757 4.716064 5.881788 6.089395 12 N 2.452117 3.125769 4.374328 5.374518 5.462805 13 C 3.629673 3.900858 5.168021 5.894814 5.648843 14 C 3.775332 3.470737 4.643176 5.046005 4.504217 15 H 4.015137 3.418694 4.349145 4.597170 4.071568 16 H 4.796305 4.471749 5.615836 5.872611 5.132661 17 H 4.379814 4.584405 5.717902 6.398949 6.186757 18 H 4.257001 4.704633 6.047132 6.790264 6.469443 19 C 3.274920 4.264641 5.378887 6.511418 6.772378 20 H 4.088671 4.861601 5.866106 6.911963 7.158382 21 H 3.938898 5.051529 6.256012 7.394633 7.575889 22 H 3.015428 4.187459 5.139084 6.395704 6.872816 23 C 3.057052 3.347974 4.497839 5.168449 4.920334 24 C 4.064215 3.920081 4.859312 5.192372 4.683345 25 C 4.805917 4.294211 5.178795 5.193660 4.315601 26 C 4.365960 3.655548 4.599979 4.578803 3.609246 27 H 5.236680 4.592044 5.558876 5.482552 4.417894 28 O 4.726547 3.590424 4.123758 3.691240 2.470020 29 H 5.621421 5.253823 6.223882 6.260387 5.329955 30 O 5.640359 4.870202 5.416394 5.111070 4.119037 31 C 6.837319 5.969147 6.460833 5.962001 4.780861 32 O 7.304611 6.511011 7.155079 6.715273 5.469350 33 C 7.746124 6.736134 6.944862 6.217159 5.063156 34 H 7.446625 6.291272 6.312993 5.433627 4.284173 35 H 7.942006 7.033661 7.206889 6.557028 5.557168 36 H 8.719060 7.685816 7.902224 7.109359 5.885184 37 H 4.773352 4.657796 5.419848 5.693253 5.243637 38 H 3.111484 3.756139 4.816164 5.653907 5.628061 39 H 3.504933 3.975224 5.361653 6.091312 5.731076 40 O 5.723678 4.230815 3.700114 2.415233 1.395208 41 C 6.576714 5.080721 4.673891 3.439294 2.369818 42 O 6.421803 4.983618 4.757417 3.723554 2.704480 43 C 7.977073 6.479139 5.981222 4.656890 3.669071 44 H 8.705553 7.212000 6.753957 5.459532 4.484998 45 H 8.246632 6.742204 6.036953 4.649249 3.919452 46 H 8.201903 6.749807 6.384542 5.113897 3.987621 47 H 4.742547 3.421294 2.162911 1.085903 2.136917 48 H 2.836544 2.165645 1.087129 2.149867 3.411817 49 H 1.100392 2.135450 2.915333 4.160943 4.726016 50 H 1.096604 2.169918 2.881429 4.240197 4.943233 6 7 8 9 10 6 C 0.000000 7 C 1.385439 0.000000 8 C 2.357019 1.516162 0.000000 9 C 3.583524 2.459548 1.541514 0.000000 10 C 4.145776 2.775410 2.476959 1.560252 0.000000 11 H 5.166386 3.812911 3.426808 2.159125 1.103305 12 N 4.519560 3.226077 2.825312 2.504018 1.481035 13 C 4.518710 3.465549 2.572505 2.678485 2.487332 14 C 3.279481 2.554847 1.563365 2.521924 2.958951 15 H 3.054154 2.566998 2.183745 3.374358 3.556434 16 H 3.849531 3.396540 2.192367 3.115140 3.847629 17 H 5.160947 4.214918 3.489358 3.765281 3.402481 18 H 5.238649 4.202079 3.027875 2.772541 2.852947 19 C 5.923443 4.611842 4.258227 3.698658 2.443130 20 H 6.361531 5.147766 4.823855 4.534997 3.383571 21 H 6.615260 5.290305 4.688238 3.870340 2.825087 22 H 6.187655 4.847610 4.779896 4.125103 2.637504 23 C 3.877250 3.015565 2.519954 1.505052 2.569509 24 C 3.676527 3.290489 2.868406 2.485303 3.764582 25 C 3.179847 3.231158 2.618267 2.970236 4.417496 26 C 2.266899 2.334406 1.556580 2.660410 3.930776 27 H 3.107718 3.244689 2.221272 3.290266 4.588158 28 O 1.367306 2.286950 2.398288 3.744394 4.711230 29 H 4.143978 4.155784 3.240833 3.440789 4.987283 30 O 3.342275 3.869287 3.718175 4.247739 5.564179 31 C 4.073273 4.830800 4.565991 5.292778 6.672062 32 O 4.583941 5.250144 4.679428 5.450423 6.907323 33 C 4.751454 5.726821 5.773149 6.542113 7.815369 34 H 4.226239 5.355128 5.662519 6.567311 7.694606 35 H 5.307609 6.164193 6.259416 6.819159 8.074793 36 H 5.574703 6.603338 6.552441 7.390935 8.711187 37 H 4.427743 4.179057 3.935468 3.482622 4.634464 38 H 4.733473 3.784763 3.478335 2.235957 2.768988 39 H 4.454441 3.421714 2.178162 1.099644 2.158640 40 O 2.437944 3.696215 4.786721 5.973241 6.436878 41 C 3.068793 4.364646 5.238428 6.614786 7.119216 42 O 3.066202 4.192392 4.915545 6.386690 6.815669 43 C 4.413039 5.763459 6.575586 7.929728 8.536471 44 H 5.133536 6.450103 7.168910 8.600323 9.190671 45 H 4.912863 6.218436 7.200011 8.468960 8.975682 46 H 4.528090 5.913349 6.573643 7.878621 8.662084 47 H 3.365652 3.827243 5.323107 6.110884 5.962820 48 H 3.859891 3.372002 4.758671 4.995570 4.319552 49 H 4.264752 3.109851 3.676210 2.958290 2.180859 50 H 4.547284 3.302962 3.915589 3.510194 2.163608 11 12 13 14 15 11 H 0.000000 12 N 2.126540 0.000000 13 C 3.152070 1.456085 0.000000 14 C 3.886234 2.462208 1.535755 0.000000 15 H 4.575289 2.883490 2.168407 1.094168 0.000000 16 H 4.661003 3.376428 2.151354 1.097123 1.762973 17 H 4.018295 2.073353 1.096173 2.161172 2.369768 18 H 3.213522 2.143594 1.109302 2.185083 3.055270 19 C 2.480266 1.451814 2.428006 3.773254 4.132460 20 H 3.560755 2.094514 2.655768 4.021768 4.181084 21 H 2.497223 2.148762 2.786278 4.235520 4.799276 22 H 2.512417 2.097073 3.369981 4.545968 4.815286 23 C 2.815960 3.857888 4.183438 3.867949 4.640165 24 C 4.137833 4.929246 5.027053 4.342238 5.036732 25 C 5.021504 5.247109 4.970327 3.918428 4.521333 26 C 4.777279 4.364671 3.883064 2.577413 3.035518 27 H 5.395554 4.786203 3.980557 2.639705 3.129287 28 O 5.683873 5.041467 4.674380 3.227363 3.184782 29 H 5.477195 5.733832 5.261768 4.286683 5.012735 30 O 6.209590 6.428054 6.219866 5.027680 5.416788 31 C 7.361062 7.373566 6.948875 5.629349 5.944803 32 O 7.588812 7.447778 6.800367 5.481852 5.856423 33 C 8.526970 8.562684 8.240664 6.875966 7.045099 34 H 8.486786 8.387868 8.147007 6.745397 6.759727 35 H 8.689378 8.975541 8.780136 7.505127 7.748941 36 H 9.437934 9.372297 8.924537 7.515867 7.658505 37 H 4.870551 5.900884 6.086505 5.426860 6.093116 38 H 2.633050 4.204473 4.788917 4.734748 5.496311 39 H 2.420204 2.749073 2.550982 2.666565 3.701403 40 O 7.432218 6.785043 6.830549 5.550708 5.059934 41 C 8.175074 7.226400 7.043858 5.677076 5.035815 42 O 7.907895 6.687484 6.370788 5.029513 4.253409 43 C 9.571187 8.705860 8.480259 7.064548 6.461801 44 H 10.254609 9.211132 8.873282 7.454483 6.768789 45 H 9.984856 9.221973 9.145924 7.790506 7.177615 46 H 9.658227 8.946214 8.658053 7.186667 6.726277 47 H 6.839928 6.354050 6.919805 6.088390 5.565619 48 H 4.988731 4.813707 5.810947 5.503013 5.214404 49 H 2.389637 3.388523 4.549458 4.658311 4.988787 50 H 2.567861 2.565135 3.929391 4.333179 4.424783 16 17 18 19 20 16 H 0.000000 17 H 2.599826 0.000000 18 H 2.365455 1.759184 0.000000 19 C 4.565746 2.587954 2.780368 0.000000 20 H 4.745563 2.337908 3.109391 1.095717 0.000000 21 H 4.852702 3.025225 2.684126 1.108745 1.783428 22 H 5.443338 3.577601 3.790368 1.095653 1.768950 23 C 4.348717 5.269603 4.192333 4.928274 5.865317 24 C 4.628794 6.089395 5.046261 6.125542 6.994776 25 C 3.940370 5.934346 5.028470 6.587789 7.296899 26 C 2.615727 4.714304 4.151235 5.786821 6.319446 27 H 2.218614 4.691339 4.101461 6.156584 6.581124 28 O 3.398708 5.336934 5.196201 6.492144 6.915899 29 H 4.051544 6.207516 5.106661 7.009173 7.702526 30 O 5.061831 7.132099 6.390817 7.805710 8.495655 31 C 5.436741 7.771876 7.081197 8.779915 9.382192 32 O 5.058895 7.559207 6.817956 8.831533 9.365748 33 C 6.762640 9.036565 8.468927 9.984079 10.582510 34 H 6.751097 8.889425 8.515444 9.820600 10.372620 35 H 7.463610 9.647657 8.968672 10.359227 11.041380 36 H 7.273639 9.666881 9.115594 10.802772 11.352004 37 H 5.697314 7.156761 6.072667 7.030594 7.948407 38 H 5.287885 5.858068 4.748332 5.031096 6.060459 39 H 2.954025 3.620158 2.197637 3.737872 4.533916 40 O 6.002764 7.319958 7.618789 8.117648 8.457067 41 C 5.968049 7.379215 7.846092 8.561091 8.755039 42 O 5.278796 6.565332 7.208431 7.981346 8.052030 43 C 7.245232 8.822082 9.233033 10.056389 10.258722 44 H 7.550740 9.102618 9.635562 10.536292 10.639079 45 H 8.077007 9.508855 9.940833 10.537063 10.767649 46 H 7.265891 9.092418 9.308282 10.347421 10.626983 47 H 6.903776 7.363941 7.843181 7.413103 7.768991 48 H 6.526813 6.306780 6.689378 5.583034 6.065897 49 H 5.609858 5.377693 5.024237 4.063998 4.978032 50 H 5.401375 4.463228 4.635241 2.967450 3.659840 21 22 23 24 25 21 H 0.000000 22 H 1.780307 0.000000 23 C 5.022592 5.140449 0.000000 24 C 6.259190 6.386947 1.334404 0.000000 25 C 6.789757 7.023902 2.504925 1.504257 0.000000 26 C 6.138893 6.331074 2.996203 2.604074 1.567087 27 H 6.425775 6.844449 3.795032 3.402730 2.175883 28 O 7.038564 6.935167 4.009333 3.512426 2.491631 29 H 7.066034 7.550095 3.048416 2.131102 1.097222 30 O 8.099834 8.155756 3.587374 2.366339 1.442204 31 C 9.063840 9.228168 4.804386 3.598586 2.381134 32 O 9.040629 9.407886 5.183127 4.090143 2.692803 33 C 10.346395 10.345068 5.933156 4.686893 3.699695 34 H 10.292993 10.124172 6.050295 4.908283 3.976205 35 H 10.680874 10.644523 5.984224 4.687448 3.997749 36 H 11.146886 11.227487 6.863269 5.616030 4.506875 37 H 7.125385 7.199242 2.111748 1.087689 2.198013 38 H 5.033994 5.061573 1.088939 2.099756 3.487475 39 H 3.628981 4.354993 2.120985 2.996442 3.336820 40 O 8.912797 8.252977 6.004950 5.523007 4.929162 41 C 9.371558 8.817716 6.858765 6.374985 5.528476 42 O 8.807371 8.327295 6.889711 6.560849 5.655416 43 C 10.846919 10.310783 8.027572 7.370213 6.443347 44 H 11.340631 10.849202 8.829012 8.206324 7.183777 45 H 11.367380 10.687253 8.466411 7.823907 7.051286 46 H 11.057502 10.643276 7.839738 7.027805 6.018952 47 H 8.334044 7.212072 6.158674 6.130042 6.139810 48 H 6.480237 5.134893 5.139301 5.622361 6.119073 49 H 4.555637 3.667420 2.887436 3.870599 4.892004 50 H 3.772740 2.419102 4.107444 5.157246 5.874853 26 27 28 29 30 26 C 0.000000 27 H 1.089968 0.000000 28 O 1.460353 2.035707 0.000000 29 H 2.154709 2.247572 3.254986 0.000000 30 O 2.482604 3.049462 2.625748 2.051683 0.000000 31 C 3.085562 3.235892 3.030540 2.502977 1.356918 32 O 3.138668 2.870514 3.330407 2.385969 2.267104 33 C 4.362650 4.605648 3.912537 3.956184 2.354372 34 H 4.367705 4.734482 3.581342 4.471660 2.640445 35 H 4.948055 5.314142 4.633795 4.258493 2.599453 36 H 5.063845 5.104247 4.605618 4.576354 3.284557 37 H 3.547644 4.312034 4.281054 2.661904 2.516206 38 H 4.078725 4.879847 5.019767 3.971707 4.427068 39 H 3.075033 3.378815 4.367948 3.462228 4.745942 40 O 4.339524 4.989973 2.963902 5.865891 4.364984 41 C 4.691410 5.076576 3.236424 6.326791 5.026007 42 O 4.531861 4.765924 3.181438 6.382903 5.432447 43 C 5.812895 6.110621 4.369670 7.161021 5.668367 44 H 6.416291 6.567676 4.997461 7.824293 6.489994 45 H 6.531430 6.952533 5.088119 7.846529 6.194841 46 H 5.591083 5.839859 4.227829 6.650227 5.087211 47 H 5.589447 6.472687 4.588841 7.214161 5.891670 48 H 5.626553 6.595795 5.207544 7.160751 6.356231 49 H 4.796999 5.747065 5.192376 5.719628 5.619862 50 H 5.318064 6.130901 5.588504 6.676947 6.700467 31 32 33 34 35 31 C 0.000000 32 O 1.211018 0.000000 33 C 1.509094 2.424942 0.000000 34 H 2.136024 3.097174 1.095218 0.000000 35 H 2.151699 3.152399 1.094686 1.765272 0.000000 36 H 2.137432 2.583326 1.090494 1.791283 1.791289 37 H 3.727748 4.378279 4.588255 4.897512 4.336707 38 H 5.692935 6.141105 6.724394 6.843915 6.636679 39 H 5.645212 5.591040 7.015538 7.173086 7.316543 40 O 4.699174 5.430681 4.610066 3.650280 5.174569 41 C 5.055366 5.546853 4.984332 4.052107 5.752268 42 O 5.460923 5.737739 5.664727 4.861394 6.519205 43 C 5.430106 5.944980 4.966650 3.971846 5.721192 44 H 6.128005 6.475919 5.719032 4.802322 6.555665 45 H 6.074343 6.732379 5.452290 4.387090 6.050794 46 H 4.670408 5.199846 4.042880 3.085574 4.816121 47 H 6.672106 7.493142 6.716232 5.829660 7.010424 48 H 7.451624 8.187389 7.879049 7.230926 8.059046 49 H 6.910609 7.493243 7.736496 7.479517 7.779412 50 H 7.874118 8.324926 8.753877 8.392069 8.970233 36 37 38 39 40 36 H 0.000000 37 H 5.541535 0.000000 38 H 7.690341 2.435429 0.000000 39 H 7.775632 3.953618 2.734016 0.000000 40 O 5.292702 5.950312 6.751268 6.867386 0.000000 41 C 5.432057 6.905168 7.709395 7.392432 1.375024 42 O 6.067094 7.246715 7.789793 7.077304 2.277537 43 C 5.197097 7.757802 8.872932 8.683270 2.360581 44 H 5.796644 8.659808 9.718637 9.290372 3.288482 45 H 5.749449 8.120642 9.225068 9.303284 2.558332 46 H 4.174087 7.326241 8.704559 8.580155 2.699887 47 H 7.576214 6.526082 6.575036 7.166318 2.614201 48 H 8.860908 6.093395 5.255360 6.049971 4.558340 49 H 8.762286 4.359970 2.615518 3.876945 6.048228 50 H 9.720027 5.849533 4.056423 4.303673 6.328294 41 42 43 44 45 41 C 0.000000 42 O 1.204090 0.000000 43 C 1.508948 2.424648 0.000000 44 H 2.134633 2.589792 1.090393 0.000000 45 H 2.154044 3.180033 1.094002 1.793861 0.000000 46 H 2.140350 3.064447 1.095730 1.783701 1.765922 47 H 3.608147 4.052288 4.598841 5.396577 4.348215 48 H 5.553960 5.664088 6.796292 7.566828 6.724821 49 H 7.060084 7.071176 8.372074 9.191003 8.556679 50 H 7.125652 6.892214 8.556016 9.233096 8.775522 46 47 48 49 50 46 H 0.000000 47 H 5.167232 0.000000 48 H 7.256430 2.481842 0.000000 49 H 8.520253 4.960066 2.985124 0.000000 50 H 8.893310 5.000514 2.799236 1.757776 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.861702 -0.851577 1.507913 2 6 0 1.475660 -1.347609 1.151663 3 6 0 0.807920 -2.399571 1.801428 4 6 0 -0.539500 -2.659896 1.534649 5 6 0 -1.276900 -1.849336 0.665437 6 6 0 -0.616331 -0.801215 0.037712 7 6 0 0.745199 -0.624090 0.222925 8 6 0 1.199211 0.547878 -0.625080 9 6 0 2.293153 1.286546 0.171114 10 6 0 3.375071 0.214865 0.510730 11 1 0 4.222706 0.746603 0.975545 12 7 0 3.828656 -0.481844 -0.714963 13 6 0 3.337190 0.064983 -1.971793 14 6 0 1.801721 0.086697 -1.991975 15 1 0 1.417638 -0.907834 -2.238130 16 1 0 1.474645 0.765852 -2.789126 17 1 0 3.700376 -0.577713 -2.782122 18 1 0 3.740323 1.076334 -2.184409 19 6 0 5.257907 -0.736721 -0.721461 20 1 0 5.513260 -1.399516 -1.555782 21 1 0 5.869383 0.183385 -0.815366 22 1 0 5.553429 -1.240485 0.205547 23 6 0 1.725117 1.983367 1.378159 24 6 0 0.468849 2.432115 1.410597 25 6 0 -0.471996 2.368998 0.238584 26 6 0 -0.175974 1.250932 -0.818800 27 1 0 -0.300718 1.673137 -1.815901 28 8 0 -1.168708 0.183281 -0.733764 29 1 0 -0.438546 3.325287 -0.298342 30 8 0 -1.802764 2.234447 0.777939 31 6 0 -2.824891 2.620726 -0.026594 32 8 0 -2.672149 3.130550 -1.114395 33 6 0 -4.150822 2.318961 0.627784 34 1 0 -4.247263 1.236376 0.762731 35 1 0 -4.201067 2.778879 1.619897 36 1 0 -4.960979 2.691625 0.000133 37 1 0 0.080908 2.949464 2.285195 38 1 0 2.375086 2.133427 2.238863 39 1 0 2.773726 2.044374 -0.464468 40 8 0 -2.653680 -2.040440 0.544765 41 6 0 -3.143908 -2.380205 -0.694157 42 8 0 -2.451539 -2.576982 -1.659421 43 6 0 -4.650127 -2.455987 -0.644293 44 1 0 -5.021352 -2.886666 -1.574704 45 1 0 -4.978843 -3.053934 0.210836 46 1 0 -5.063033 -1.448644 -0.520216 47 1 0 -1.055348 -3.472181 2.037917 48 1 0 1.331992 -3.008944 2.533454 49 1 0 2.829526 -0.426652 2.522441 50 1 0 3.584788 -1.675283 1.542504 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2918238 0.1689255 0.1327997 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2693.0124592436 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 3.02D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999234 -0.036882 -0.000110 -0.013058 Ang= -4.48 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) = -1244.93582862 A.U. after 14 cycles NFock= 14 Conv=0.31D-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 -0.000092513 0.000064394 0.000108522 2 6 -0.000233061 -0.000000101 -0.000013841 3 6 0.000037708 0.000093592 0.000258615 4 6 0.000171514 0.000033553 -0.000304444 5 6 -0.000356284 0.000149680 0.000114585 6 6 0.000506425 0.000027255 0.000213673 7 6 -0.000115796 -0.000176089 -0.000445201 8 6 0.000495270 0.000311384 0.000034718 9 6 0.000098605 -0.000365600 0.000283111 10 6 0.000123879 0.000049399 -0.000107252 11 1 0.000019592 -0.000082769 -0.000004092 12 7 0.000028369 -0.000140769 0.000012968 13 6 -0.000018390 0.000175955 0.000080377 14 6 -0.000150172 -0.000085912 0.000025868 15 1 0.000040505 0.000098504 0.000056088 16 1 0.000059775 0.000036250 0.000005820 17 1 0.000011911 -0.000010267 -0.000005952 18 1 0.000022241 0.000038593 -0.000088120 19 6 0.000002319 0.000140433 0.000015237 20 1 -0.000007031 0.000007206 0.000026720 21 1 -0.000000538 -0.000012929 -0.000003470 22 1 0.000029774 -0.000033588 -0.000035116 23 6 -0.000112946 -0.000104378 0.000006848 24 6 0.000092079 -0.000084307 0.000305812 25 6 -0.000162654 0.000443159 0.000591884 26 6 -0.000256289 -0.000807016 -0.000401389 27 1 0.000250767 0.000132978 0.000096690 28 8 -0.000943378 0.000176955 0.000109684 29 1 -0.000235549 0.000023819 -0.000063233 30 8 0.000133998 0.000616448 0.000237876 31 6 0.000745986 -0.000388486 -0.000189010 32 8 0.000053820 -0.000362651 -0.000533790 33 6 -0.000138696 0.000312806 -0.000127366 34 1 0.000034278 -0.000070495 -0.000029369 35 1 0.000111653 -0.000098062 0.000055201 36 1 0.000046350 -0.000052446 0.000035887 37 1 -0.000121288 -0.000008821 -0.000090100 38 1 -0.000014446 0.000002171 -0.000081116 39 1 -0.000075288 0.000032563 -0.000148790 40 8 0.000038515 0.000147915 -0.000042616 41 6 0.000079941 -0.000226426 -0.000098202 42 8 -0.000069854 -0.000000515 0.000132363 43 6 0.000027762 0.000041026 -0.000083690 44 1 -0.000057967 0.000025003 0.000031683 45 1 -0.000024516 -0.000040372 -0.000001216 46 1 -0.000028802 0.000009468 0.000104804 47 1 -0.000006362 -0.000022532 0.000013538 48 1 -0.000004365 -0.000019016 -0.000023220 49 1 -0.000030246 0.000005573 -0.000048522 50 1 -0.000006606 -0.000002534 0.000010546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943378 RMS 0.000206506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001596001 RMS 0.000164061 Search for a local minimum. Step number 21 out of a maximum of 300 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 19 20 21 DE= -1.86D-04 DEPred=-6.26D-04 R= 2.96D-01 Trust test= 2.96D-01 RLast= 8.65D-01 DXMaxT set to 5.19D-01 ITU= 0 -1 1 1 1 1 0 1 0 -1 1 1 1 0 1 1 -1 1 1 1 ITU= 0 Eigenvalues --- 0.00048 0.00414 0.00533 0.00590 0.00737 Eigenvalues --- 0.00794 0.00952 0.01068 0.01083 0.01267 Eigenvalues --- 0.01303 0.01553 0.01777 0.01815 0.01937 Eigenvalues --- 0.02203 0.02309 0.02588 0.02651 0.02766 Eigenvalues --- 0.02804 0.02831 0.02835 0.02944 0.03091 Eigenvalues --- 0.03530 0.03704 0.03826 0.04061 0.04242 Eigenvalues --- 0.04528 0.04646 0.04807 0.04891 0.04985 Eigenvalues --- 0.05239 0.05374 0.05626 0.05756 0.05826 Eigenvalues --- 0.06546 0.06638 0.07105 0.07208 0.07307 Eigenvalues --- 0.07319 0.07415 0.07467 0.07526 0.07575 Eigenvalues --- 0.08397 0.08543 0.08805 0.09073 0.09219 Eigenvalues --- 0.09296 0.09391 0.10182 0.11021 0.12729 Eigenvalues --- 0.15164 0.15424 0.15715 0.15949 0.15977 Eigenvalues --- 0.15995 0.15998 0.16006 0.16012 0.16017 Eigenvalues --- 0.16046 0.16077 0.16135 0.16664 0.16766 Eigenvalues --- 0.17007 0.17333 0.19064 0.19650 0.20945 Eigenvalues --- 0.21773 0.22502 0.23933 0.24174 0.24345 Eigenvalues --- 0.24732 0.25022 0.25114 0.25193 0.25253 Eigenvalues --- 0.25599 0.26309 0.26561 0.26936 0.27517 Eigenvalues --- 0.28076 0.28999 0.29984 0.30505 0.30683 Eigenvalues --- 0.30901 0.31002 0.31617 0.31786 0.31913 Eigenvalues --- 0.31955 0.31970 0.31991 0.32042 0.32051 Eigenvalues --- 0.32071 0.32089 0.32110 0.32129 0.32150 Eigenvalues --- 0.32177 0.32193 0.32197 0.32229 0.32254 Eigenvalues --- 0.32633 0.33257 0.33277 0.33370 0.33509 Eigenvalues --- 0.34533 0.36116 0.36872 0.37634 0.42521 Eigenvalues --- 0.45154 0.46395 0.46991 0.50235 0.51327 Eigenvalues --- 0.52502 0.53918 0.54125 0.55124 0.56337 Eigenvalues --- 0.60222 0.99603 1.00374 1.31035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.04948781D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10355 0.34997 -1.92926 1.18720 0.28855 Iteration 1 RMS(Cart)= 0.02721066 RMS(Int)= 0.00038085 Iteration 2 RMS(Cart)= 0.00034743 RMS(Int)= 0.00033622 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00033622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86222 -0.00003 0.00014 -0.00003 -0.00025 2.86197 R2 2.92463 -0.00013 0.00010 -0.00003 -0.00010 2.92453 R3 2.07944 0.00001 0.00009 -0.00007 0.00001 2.07945 R4 2.07228 -0.00001 0.00005 -0.00003 0.00002 2.07230 R5 2.65552 0.00008 -0.00034 0.00029 -0.00005 2.65547 R6 2.61822 -0.00020 -0.00043 0.00033 0.00007 2.61828 R7 2.64189 -0.00015 0.00023 0.00010 0.00010 2.64199 R8 2.05438 0.00001 0.00005 -0.00005 0.00000 2.05437 R9 2.64312 0.00020 -0.00022 0.00056 0.00009 2.64321 R10 2.05206 0.00000 0.00008 -0.00011 -0.00003 2.05202 R11 2.62458 -0.00016 -0.00032 0.00017 -0.00016 2.62442 R12 2.63656 0.00002 0.00070 -0.00057 0.00013 2.63669 R13 2.61810 0.00029 -0.00014 0.00045 0.00007 2.61817 R14 2.58383 0.00024 0.00088 0.00095 0.00108 2.58491 R15 2.86513 -0.00022 -0.00066 0.00020 0.00016 2.86529 R16 2.91304 -0.00016 -0.00143 -0.00063 -0.00152 2.91152 R17 2.95433 -0.00011 -0.00038 0.00045 -0.00001 2.95432 R18 2.94151 -0.00012 -0.00151 -0.00001 -0.00041 2.94110 R19 2.94845 -0.00004 0.00072 -0.00013 0.00060 2.94905 R20 2.84414 -0.00002 -0.00005 -0.00121 -0.00152 2.84261 R21 2.07803 0.00014 0.00012 -0.00009 0.00003 2.07805 R22 2.08494 -0.00002 0.00020 -0.00021 -0.00001 2.08493 R23 2.79875 -0.00010 -0.00053 0.00078 0.00030 2.79905 R24 2.75160 0.00000 -0.00002 0.00049 0.00050 2.75210 R25 2.74353 -0.00005 -0.00025 0.00045 0.00020 2.74373 R26 2.90216 0.00000 0.00056 0.00000 0.00041 2.90257 R27 2.07147 0.00001 -0.00001 -0.00006 -0.00007 2.07140 R28 2.09628 0.00005 0.00010 -0.00031 -0.00022 2.09606 R29 2.06768 -0.00001 0.00005 -0.00012 -0.00007 2.06760 R30 2.07326 -0.00005 0.00006 -0.00002 0.00005 2.07331 R31 2.07060 0.00000 0.00003 -0.00008 -0.00005 2.07056 R32 2.09522 0.00000 0.00005 -0.00013 -0.00008 2.09515 R33 2.07048 0.00003 0.00000 -0.00010 -0.00010 2.07038 R34 2.52166 0.00010 0.00014 0.00004 -0.00018 2.52148 R35 2.05780 0.00005 0.00013 0.00002 0.00015 2.05795 R36 2.84263 -0.00023 0.00014 -0.00028 -0.00029 2.84234 R37 2.05544 -0.00004 0.00008 0.00003 0.00011 2.05554 R38 2.96136 0.00018 0.00171 -0.00022 0.00181 2.96318 R39 2.07345 0.00024 -0.00009 -0.00008 -0.00016 2.07329 R40 2.72537 -0.00018 0.00034 -0.00011 0.00023 2.72560 R41 2.05974 -0.00026 -0.00005 0.00005 0.00000 2.05974 R42 2.75967 -0.00035 0.00056 -0.00101 -0.00049 2.75918 R43 2.56420 -0.00120 0.00003 0.00100 0.00103 2.56524 R44 2.28849 0.00011 -0.00009 -0.00014 -0.00023 2.28826 R45 2.85178 0.00002 -0.00002 -0.00010 -0.00012 2.85166 R46 2.06966 0.00006 0.00021 -0.00007 0.00014 2.06980 R47 2.06866 -0.00006 -0.00005 -0.00027 -0.00032 2.06834 R48 2.06074 -0.00001 0.00012 -0.00009 0.00003 2.06076 R49 2.59842 0.00019 0.00054 0.00012 0.00066 2.59908 R50 2.27540 -0.00001 -0.00003 -0.00013 -0.00016 2.27524 R51 2.85150 0.00005 -0.00001 -0.00011 -0.00012 2.85138 R52 2.06054 0.00002 0.00004 -0.00008 -0.00004 2.06051 R53 2.06736 -0.00003 0.00009 -0.00001 0.00009 2.06745 R54 2.07063 0.00002 -0.00001 -0.00010 -0.00011 2.07052 A1 1.95807 0.00001 -0.00107 -0.00018 -0.00072 1.95735 A2 1.89290 0.00004 0.00039 0.00040 0.00060 1.89350 A3 1.94425 -0.00001 -0.00005 0.00004 -0.00015 1.94410 A4 1.91522 -0.00005 -0.00028 -0.00026 -0.00056 1.91466 A5 1.89567 0.00000 0.00117 -0.00040 0.00051 1.89618 A6 1.85486 0.00001 -0.00013 0.00042 0.00037 1.85523 A7 2.17882 -0.00002 0.00153 -0.00005 0.00088 2.17970 A8 2.05908 0.00003 -0.00114 0.00037 -0.00037 2.05871 A9 2.03796 -0.00001 -0.00023 -0.00019 -0.00022 2.03773 A10 2.10498 0.00005 0.00016 -0.00018 0.00007 2.10505 A11 2.09659 -0.00005 -0.00002 0.00025 0.00019 2.09678 A12 2.08144 0.00000 -0.00014 -0.00006 -0.00025 2.08119 A13 2.11625 0.00004 0.00001 0.00029 0.00015 2.11640 A14 2.10446 -0.00001 -0.00039 0.00013 -0.00018 2.10429 A15 2.06129 -0.00003 0.00040 -0.00042 0.00006 2.06136 A16 2.05722 -0.00012 -0.00024 0.00006 -0.00011 2.05711 A17 2.08819 -0.00003 0.00151 -0.00181 -0.00031 2.08788 A18 2.13366 0.00015 -0.00124 0.00171 0.00044 2.13410 A19 2.09841 0.00008 0.00024 -0.00055 0.00001 2.09842 A20 2.22213 0.00000 0.00060 0.00054 0.00066 2.22279 A21 1.96102 -0.00008 -0.00089 -0.00003 -0.00072 1.96030 A22 2.14239 -0.00004 0.00024 0.00058 0.00038 2.14277 A23 2.24044 0.00001 0.00055 -0.00020 0.00059 2.24103 A24 1.89477 0.00002 -0.00085 -0.00044 -0.00082 1.89395 A25 1.86923 -0.00001 0.00193 0.00032 0.00192 1.87115 A26 1.95671 0.00012 -0.00027 -0.00088 -0.00125 1.95546 A27 1.72560 -0.00006 -0.00167 -0.00022 -0.00142 1.72417 A28 1.89595 -0.00005 -0.00105 0.00024 -0.00066 1.89529 A29 2.06554 0.00010 0.00074 0.00017 0.00131 2.06685 A30 1.94433 -0.00007 0.00035 0.00023 0.00001 1.94434 A31 1.84979 0.00008 -0.00074 0.00028 -0.00003 1.84976 A32 1.94792 -0.00003 0.00085 0.00089 0.00213 1.95006 A33 1.91967 0.00000 0.00010 0.00021 0.00022 1.91989 A34 1.98794 -0.00006 0.00086 0.00044 0.00060 1.98855 A35 1.87143 0.00000 -0.00023 -0.00129 -0.00171 1.86972 A36 1.88537 0.00002 -0.00090 -0.00059 -0.00134 1.88404 A37 1.96441 -0.00012 -0.00044 0.00040 0.00029 1.96470 A38 1.89177 0.00000 0.00056 0.00008 0.00044 1.89221 A39 1.88669 0.00013 -0.00003 0.00022 0.00023 1.88693 A40 1.86858 0.00009 0.00012 0.00019 0.00022 1.86880 A41 1.93408 -0.00005 -0.00088 -0.00041 -0.00125 1.93283 A42 1.91780 -0.00005 0.00070 -0.00051 0.00010 1.91791 A43 2.02006 -0.00006 -0.00033 0.00040 0.00035 2.02041 A44 1.96903 -0.00003 0.00013 -0.00035 -0.00036 1.96867 A45 1.97615 0.00006 0.00023 -0.00031 -0.00028 1.97587 A46 1.93276 0.00004 -0.00004 -0.00009 0.00022 1.93299 A47 1.88185 -0.00004 0.00015 -0.00067 -0.00062 1.88123 A48 1.96618 -0.00005 -0.00017 0.00018 -0.00011 1.96607 A49 1.90693 -0.00002 0.00023 0.00011 0.00019 1.90712 A50 1.92616 0.00005 -0.00002 0.00034 0.00026 1.92642 A51 1.84673 0.00001 -0.00013 0.00012 0.00003 1.84676 A52 1.95843 -0.00005 -0.00097 0.00004 -0.00054 1.95789 A53 1.90662 -0.00004 0.00016 0.00014 0.00019 1.90680 A54 1.91534 -0.00003 -0.00015 -0.00037 -0.00063 1.91471 A55 1.91885 0.00006 0.00080 -0.00063 0.00003 1.91888 A56 1.89269 0.00005 0.00009 0.00068 0.00069 1.89338 A57 1.86979 0.00000 0.00010 0.00014 0.00030 1.87009 A58 1.91668 -0.00006 -0.00005 0.00003 -0.00002 1.91666 A59 1.97972 0.00001 -0.00002 0.00012 0.00010 1.97982 A60 1.92033 0.00007 0.00012 -0.00025 -0.00013 1.92021 A61 1.88490 0.00001 0.00004 -0.00005 -0.00002 1.88488 A62 1.87890 -0.00001 -0.00011 0.00022 0.00011 1.87901 A63 1.88017 -0.00002 0.00001 -0.00006 -0.00004 1.88013 A64 2.13000 0.00006 0.00081 0.00041 0.00221 2.13221 A65 2.06284 -0.00007 -0.00035 -0.00101 -0.00186 2.06098 A66 2.09021 0.00000 -0.00048 0.00058 -0.00041 2.08980 A67 2.16010 -0.00008 0.00172 0.00130 0.00402 2.16412 A68 2.11213 0.00003 -0.00100 -0.00014 -0.00166 2.11047 A69 2.00796 0.00005 -0.00072 -0.00101 -0.00223 2.00573 A70 2.02362 0.00009 -0.00144 0.00050 0.00114 2.02476 A71 1.90247 0.00005 -0.00045 0.00084 -0.00044 1.90203 A72 1.86467 -0.00010 -0.00079 0.00054 -0.00061 1.86407 A73 1.86072 -0.00018 0.00210 -0.00145 0.00042 1.86114 A74 1.93915 -0.00012 0.00086 -0.00109 -0.00119 1.93796 A75 1.86758 0.00029 -0.00035 0.00072 0.00068 1.86826 A76 1.98795 -0.00011 -0.00090 0.00054 0.00131 1.98926 A77 1.97134 0.00014 0.00067 0.00043 0.00065 1.97198 A78 1.83705 0.00029 -0.00214 0.00024 -0.00158 1.83547 A79 1.89576 0.00011 0.00172 -0.00044 0.00071 1.89647 A80 1.93254 -0.00023 0.00033 -0.00177 -0.00250 1.93005 A81 1.83243 -0.00022 0.00017 0.00099 0.00120 1.83364 A82 1.85942 -0.00015 -0.00264 -0.00048 -0.00168 1.85774 A83 2.03395 -0.00160 -0.00082 -0.00043 -0.00125 2.03270 A84 2.16207 -0.00082 -0.00017 -0.00059 -0.00073 2.16134 A85 1.92604 0.00023 -0.00046 0.00044 0.00001 1.92605 A86 2.19507 0.00059 0.00054 0.00015 0.00072 2.19578 A87 1.90546 -0.00016 -0.00135 -0.00041 -0.00176 1.90370 A88 1.92763 0.00013 0.00087 -0.00004 0.00084 1.92847 A89 1.91223 0.00007 0.00028 0.00022 0.00050 1.91273 A90 1.87505 -0.00005 0.00019 -0.00033 -0.00014 1.87490 A91 1.92122 -0.00001 -0.00031 -0.00028 -0.00059 1.92063 A92 1.92193 0.00002 0.00029 0.00082 0.00111 1.92304 A93 2.05284 0.00005 -0.00090 0.00104 0.00014 2.05298 A94 2.16239 0.00018 0.00003 -0.00035 -0.00030 2.16208 A95 1.91613 -0.00003 0.00026 -0.00016 0.00011 1.91624 A96 2.20465 -0.00015 -0.00033 0.00052 0.00020 2.20486 A97 1.90866 0.00001 -0.00007 -0.00015 -0.00021 1.90845 A98 1.93179 -0.00003 -0.00026 -0.00030 -0.00055 1.93124 A99 1.91104 0.00015 0.00068 0.00016 0.00084 1.91188 A100 1.92708 -0.00001 -0.00043 0.00007 -0.00036 1.92672 A101 1.90863 -0.00009 -0.00016 0.00060 0.00045 1.90908 A102 1.87627 -0.00002 0.00024 -0.00037 -0.00013 1.87614 D1 3.03458 0.00003 -0.00530 0.00060 -0.00491 3.02966 D2 -0.24138 -0.00001 -0.00385 0.00175 -0.00231 -0.24369 D3 -1.13032 -0.00001 -0.00608 0.00044 -0.00567 -1.13599 D4 1.87691 -0.00004 -0.00463 0.00158 -0.00306 1.87384 D5 0.90511 0.00002 -0.00603 0.00122 -0.00495 0.90016 D6 -2.37085 -0.00001 -0.00458 0.00236 -0.00234 -2.37319 D7 0.78376 -0.00003 0.00463 -0.00096 0.00377 0.78754 D8 2.84710 0.00001 0.00487 -0.00042 0.00450 2.85161 D9 -1.35811 0.00002 0.00601 -0.00086 0.00501 -1.35310 D10 -1.32167 -0.00005 0.00502 -0.00117 0.00387 -1.31779 D11 0.74167 -0.00001 0.00526 -0.00063 0.00460 0.74628 D12 2.81965 0.00001 0.00640 -0.00107 0.00510 2.82475 D13 2.94068 -0.00003 0.00466 -0.00131 0.00346 2.94414 D14 -1.27916 0.00001 0.00490 -0.00077 0.00419 -1.27497 D15 0.79881 0.00002 0.00604 -0.00121 0.00469 0.80351 D16 2.97805 -0.00002 0.00128 0.00204 0.00344 2.98149 D17 -0.14306 -0.00003 0.00096 0.00178 0.00280 -0.14026 D18 -0.03065 0.00001 -0.00010 0.00087 0.00087 -0.02978 D19 3.13143 0.00000 -0.00042 0.00061 0.00023 3.13166 D20 -2.88721 0.00001 -0.00293 -0.00158 -0.00468 -2.89189 D21 0.12752 -0.00007 -0.00048 -0.00237 -0.00296 0.12456 D22 0.13091 -0.00002 -0.00149 -0.00052 -0.00220 0.12872 D23 -3.13753 -0.00010 0.00097 -0.00131 -0.00048 -3.13801 D24 -0.05184 0.00000 0.00083 -0.00046 0.00041 -0.05143 D25 -3.14031 -0.00003 0.00025 -0.00053 -0.00032 -3.14063 D26 3.06945 0.00001 0.00115 -0.00020 0.00105 3.07049 D27 -0.01903 -0.00002 0.00057 -0.00026 0.00032 -0.01871 D28 0.03754 -0.00002 -0.00005 -0.00028 -0.00042 0.03712 D29 -3.00896 -0.00004 -0.00051 -0.00001 -0.00062 -3.00958 D30 3.12729 0.00001 0.00049 -0.00020 0.00029 3.12757 D31 0.08079 -0.00001 0.00003 0.00007 0.00008 0.08087 D32 0.05921 0.00002 -0.00146 0.00056 -0.00087 0.05834 D33 -3.01604 0.00005 -0.00098 0.00134 0.00009 -3.01595 D34 3.10307 0.00003 -0.00086 0.00008 -0.00071 3.10237 D35 0.02782 0.00006 -0.00038 0.00086 0.00025 0.02807 D36 -2.08001 0.00003 0.01206 -0.01322 -0.00114 -2.08116 D37 1.16099 0.00002 0.01153 -0.01283 -0.00132 1.15967 D38 -0.14858 -0.00001 0.00229 -0.00018 0.00224 -0.14634 D39 3.09784 0.00006 0.00033 0.00047 0.00074 3.09858 D40 2.93598 -0.00003 0.00190 -0.00083 0.00146 2.93744 D41 -0.10079 0.00003 -0.00006 -0.00017 -0.00004 -0.10082 D42 2.84371 -0.00002 -0.00564 -0.00156 -0.00742 2.83629 D43 -0.23591 0.00000 -0.00523 -0.00081 -0.00654 -0.24246 D44 -0.51379 0.00008 0.00393 0.00178 0.00602 -0.50777 D45 1.56421 0.00008 0.00372 0.00177 0.00571 1.56993 D46 -2.66788 0.00000 0.00316 0.00157 0.00448 -2.66340 D47 2.51532 0.00001 0.00603 0.00113 0.00760 2.52293 D48 -1.68986 0.00000 0.00582 0.00112 0.00729 -1.68257 D49 0.36123 -0.00007 0.00526 0.00092 0.00606 0.36730 D50 0.96129 0.00002 -0.00370 -0.00066 -0.00458 0.95672 D51 -1.21208 0.00006 -0.00479 -0.00194 -0.00663 -1.21871 D52 2.97877 0.00007 -0.00432 -0.00191 -0.00648 2.97229 D53 -1.15552 -0.00008 -0.00390 0.00007 -0.00382 -1.15935 D54 2.95429 -0.00004 -0.00499 -0.00121 -0.00588 2.94841 D55 0.86196 -0.00004 -0.00451 -0.00118 -0.00573 0.85623 D56 2.88886 -0.00002 -0.00402 -0.00063 -0.00434 2.88452 D57 0.71549 0.00003 -0.00512 -0.00191 -0.00640 0.70909 D58 -1.37684 0.00003 -0.00464 -0.00188 -0.00624 -1.38309 D59 -1.73337 -0.00001 0.00404 -0.00068 0.00358 -1.72979 D60 0.39922 0.00001 0.00453 -0.00135 0.00339 0.40261 D61 2.44432 -0.00003 0.00465 -0.00131 0.00350 2.44782 D62 0.32884 0.00001 0.00559 -0.00066 0.00478 0.33362 D63 2.46143 0.00004 0.00607 -0.00133 0.00459 2.46602 D64 -1.77665 0.00000 0.00620 -0.00129 0.00470 -1.77196 D65 2.63424 0.00005 0.00599 -0.00004 0.00601 2.64025 D66 -1.51635 0.00007 0.00647 -0.00071 0.00581 -1.51054 D67 0.52875 0.00003 0.00660 -0.00067 0.00592 0.53467 D68 1.63180 -0.00020 -0.00985 -0.00338 -0.01323 1.61857 D69 -2.47787 -0.00003 -0.00765 -0.00320 -0.01064 -2.48852 D70 -0.48831 -0.00005 -0.00830 -0.00167 -0.00982 -0.49813 D71 -0.37499 -0.00019 -0.01135 -0.00369 -0.01517 -0.39016 D72 1.79852 -0.00001 -0.00916 -0.00350 -0.01258 1.78595 D73 -2.49510 -0.00004 -0.00981 -0.00197 -0.01175 -2.50685 D74 -2.59092 -0.00013 -0.01083 -0.00442 -0.01540 -2.60632 D75 -0.41741 0.00004 -0.00863 -0.00423 -0.01281 -0.43022 D76 1.57215 0.00002 -0.00928 -0.00270 -0.01199 1.56017 D77 -1.17973 0.00000 -0.00005 0.00030 0.00001 -1.17972 D78 3.02653 0.00001 -0.00058 -0.00016 -0.00084 3.02568 D79 0.93530 0.00004 -0.00100 0.00057 -0.00039 0.93491 D80 0.96858 -0.00002 0.00107 0.00189 0.00306 0.97164 D81 -1.10835 -0.00001 0.00054 0.00143 0.00221 -1.10614 D82 3.08360 0.00002 0.00012 0.00217 0.00267 3.08627 D83 3.05343 -0.00004 0.00032 0.00054 0.00059 3.05402 D84 0.97650 -0.00003 -0.00021 0.00007 -0.00026 0.97624 D85 -1.11473 0.00000 -0.00063 0.00081 0.00020 -1.11453 D86 -0.50492 0.00013 0.01054 0.00251 0.01257 -0.49235 D87 2.65387 0.00005 0.01214 0.00421 0.01615 2.67002 D88 -2.59875 0.00009 0.01027 0.00118 0.01059 -2.58816 D89 0.56004 0.00001 0.01187 0.00287 0.01417 0.57422 D90 1.60750 0.00011 0.01064 0.00293 0.01328 1.62078 D91 -1.51690 0.00004 0.01224 0.00463 0.01686 -1.50003 D92 2.29622 -0.00006 0.00217 -0.00052 0.00207 2.29829 D93 -1.67140 -0.00006 0.00231 -0.00095 0.00163 -1.66977 D94 0.13595 0.00004 0.00329 -0.00091 0.00236 0.13831 D95 2.45152 0.00004 0.00344 -0.00134 0.00192 2.45344 D96 -1.92557 -0.00001 0.00323 -0.00058 0.00280 -1.92278 D97 0.39000 -0.00001 0.00337 -0.00101 0.00235 0.39235 D98 -0.99912 -0.00005 -0.00120 0.00081 -0.00055 -0.99967 D99 -3.08453 -0.00003 -0.00156 0.00114 -0.00054 -3.08507 D100 1.16749 0.00000 -0.00139 0.00131 -0.00013 1.16736 D101 2.97179 -0.00001 -0.00130 0.00126 -0.00008 2.97171 D102 0.88638 0.00001 -0.00165 0.00159 -0.00006 0.88632 D103 -1.14479 0.00005 -0.00149 0.00176 0.00035 -1.14444 D104 2.97132 0.00004 -0.00083 0.00029 -0.00058 2.97074 D105 -1.20112 0.00001 -0.00082 0.00032 -0.00054 -1.20166 D106 0.90619 0.00005 -0.00073 0.00015 -0.00062 0.90556 D107 -0.97506 -0.00002 -0.00095 0.00021 -0.00070 -0.97576 D108 1.13569 -0.00005 -0.00095 0.00025 -0.00067 1.13502 D109 -3.04019 -0.00001 -0.00086 0.00008 -0.00074 -3.04094 D110 0.72567 0.00003 -0.00354 0.00006 -0.00346 0.72221 D111 -1.39996 0.00007 -0.00365 0.00030 -0.00335 -1.40330 D112 2.84420 0.00000 -0.00426 0.00009 -0.00412 2.84008 D113 2.79594 0.00000 -0.00324 -0.00074 -0.00397 2.79197 D114 0.67031 0.00004 -0.00334 -0.00051 -0.00386 0.66646 D115 -1.36871 -0.00003 -0.00396 -0.00072 -0.00463 -1.37335 D116 -1.46364 0.00003 -0.00328 -0.00035 -0.00367 -1.46731 D117 2.69392 0.00007 -0.00338 -0.00011 -0.00356 2.69036 D118 0.65489 0.00000 -0.00400 -0.00032 -0.00433 0.65056 D119 -0.06784 -0.00007 0.00192 0.00289 0.00443 -0.06341 D120 -3.12211 -0.00006 0.00157 0.00077 0.00257 -3.11954 D121 3.05629 0.00000 0.00030 0.00115 0.00078 3.05707 D122 0.00203 0.00001 -0.00005 -0.00096 -0.00109 0.00094 D123 0.43689 -0.00009 -0.01973 -0.00903 -0.02799 0.40890 D124 -1.66191 0.00005 -0.02126 -0.00813 -0.02898 -1.69089 D125 2.60887 -0.00026 -0.02021 -0.00968 -0.02923 2.57964 D126 -2.78730 -0.00010 -0.01946 -0.00700 -0.02622 -2.81352 D127 1.39708 0.00004 -0.02098 -0.00610 -0.02721 1.36987 D128 -0.61532 -0.00027 -0.01993 -0.00764 -0.02747 -0.64279 D129 -0.18656 0.00016 0.02195 0.00879 0.03094 -0.15562 D130 -2.40004 -0.00002 0.02028 0.00818 0.02851 -2.37152 D131 1.87966 0.00030 0.01884 0.00820 0.02802 1.90768 D132 1.93466 0.00015 0.02215 0.00911 0.03143 1.96609 D133 -0.27882 -0.00004 0.02049 0.00850 0.02900 -0.24981 D134 -2.28231 0.00029 0.01905 0.00852 0.02851 -2.25379 D135 -2.31959 0.00033 0.02339 0.00857 0.03186 -2.28773 D136 1.75011 0.00014 0.02172 0.00795 0.02943 1.77955 D137 -0.25337 0.00046 0.02028 0.00798 0.02894 -0.22443 D138 2.75080 0.00052 -0.01384 -0.00323 -0.01798 2.73282 D139 -1.30959 0.00049 -0.01559 -0.00294 -0.01777 -1.32736 D140 0.71512 0.00037 -0.01282 -0.00483 -0.01750 0.69761 D141 0.46362 0.00002 0.00840 0.00151 0.01030 0.47392 D142 -1.69220 0.00011 0.01063 0.00173 0.01115 -1.68105 D143 2.54814 0.00021 0.00832 0.00257 0.01087 2.55901 D144 -0.07586 0.00010 -0.01083 0.01101 0.00015 -0.07571 D145 3.06248 0.00002 -0.01074 0.00977 -0.00095 3.06153 D146 -1.09914 0.00003 -0.00983 -0.00867 -0.01850 -1.11764 D147 0.95884 -0.00005 -0.00991 -0.00935 -0.01925 0.93959 D148 3.07888 0.00010 -0.00880 -0.00821 -0.01699 3.06188 D149 2.03912 -0.00005 -0.00967 -0.00994 -0.01962 2.01950 D150 -2.18609 -0.00014 -0.00974 -0.01062 -0.02037 -2.20646 D151 -0.06605 0.00002 -0.00863 -0.00948 -0.01811 -0.08416 D152 0.05798 -0.00006 -0.00388 0.00480 0.00093 0.05891 D153 -3.07881 -0.00004 -0.00284 0.00251 -0.00034 -3.07915 D154 -2.97579 -0.00003 -0.00652 -0.00153 -0.00806 -2.98385 D155 -0.84898 -0.00005 -0.00727 -0.00174 -0.00901 -0.85799 D156 1.21640 -0.00001 -0.00671 -0.00227 -0.00899 1.20741 D157 0.17075 0.00000 -0.00548 -0.00390 -0.00937 0.16138 D158 2.29757 -0.00003 -0.00623 -0.00410 -0.01032 2.28724 D159 -1.92024 0.00002 -0.00567 -0.00464 -0.01030 -1.93054 Item Value Threshold Converged? Maximum Force 0.001596 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.206489 0.001800 NO RMS Displacement 0.027234 0.001200 NO Predicted change in Energy=-3.405552D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031166 0.120383 -0.088788 2 6 0 0.018241 0.048465 1.423937 3 6 0 1.163966 0.000972 2.236146 4 6 0 1.058184 0.127742 3.624442 5 6 0 -0.175254 0.365454 4.239712 6 6 0 -1.302708 0.427298 3.431171 7 6 0 -1.199241 0.188043 2.070438 8 6 0 -2.585807 0.263320 1.461524 9 6 0 -2.434734 0.883098 0.059085 10 6 0 -1.389425 -0.000303 -0.690792 11 1 0 -1.356477 0.353156 -1.735421 12 7 0 -1.785523 -1.427072 -0.653870 13 6 0 -3.109059 -1.702723 -0.112370 14 6 0 -3.239421 -1.149216 1.314460 15 1 0 -2.773985 -1.837932 2.025907 16 1 0 -4.305015 -1.092116 1.569375 17 1 0 -3.242613 -2.790503 -0.092009 18 1 0 -3.923613 -1.310190 -0.754798 19 6 0 -1.524301 -2.115991 -1.904957 20 1 0 -1.668902 -3.194006 -1.772612 21 1 0 -2.177102 -1.782387 -2.736693 22 1 0 -0.484875 -1.955267 -2.211714 23 6 0 -2.063942 2.339169 0.130677 24 6 0 -2.413541 3.111399 1.161123 25 6 0 -3.268575 2.646932 2.308082 26 6 0 -3.287126 1.101024 2.569980 27 1 0 -4.316016 0.790384 2.751407 28 8 0 -2.571278 0.780392 3.801497 29 1 0 -4.307597 2.946594 2.122769 30 8 0 -2.823665 3.364834 3.477257 31 6 0 -3.720903 3.489837 4.488221 32 8 0 -4.867308 3.105324 4.423655 33 6 0 -3.080427 4.160882 5.678462 34 1 0 -2.281006 3.519024 6.063956 35 1 0 -2.624245 5.110964 5.383154 36 1 0 -3.831035 4.328184 6.451642 37 1 0 -2.152098 4.167043 1.182482 38 1 0 -1.508311 2.768273 -0.701852 39 1 0 -3.382671 0.801542 -0.492289 40 8 0 -0.222215 0.643491 5.606198 41 6 0 -0.932520 -0.218782 6.408444 42 8 0 -1.462441 -1.223702 6.009759 43 6 0 -0.940222 0.293160 7.827808 44 1 0 -1.362582 -0.468256 8.484139 45 1 0 0.072365 0.554474 8.149245 46 1 0 -1.549231 1.202109 7.886291 47 1 0 1.944109 0.091829 4.251333 48 1 0 2.146927 -0.116808 1.786971 49 1 0 0.481000 1.078791 -0.388758 50 1 0 0.662973 -0.664781 -0.521113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514489 0.000000 3 C 2.588979 1.405214 0.000000 4 C 3.852648 2.435157 1.398079 0.000000 5 C 4.340344 2.840160 2.437342 1.398726 0.000000 6 C 3.776709 2.432572 2.773863 2.387655 1.388782 7 C 2.486109 1.385535 2.376385 2.741265 2.405364 8 C 3.045070 2.613167 3.837925 4.239725 3.679609 9 C 2.585395 2.928570 4.297486 5.048051 4.780256 10 C 1.547596 2.540862 3.884170 4.962704 5.090958 11 H 2.165903 3.458934 4.716992 5.882987 6.090784 12 N 2.452406 3.122188 4.369324 5.367315 5.454655 13 C 3.631155 3.899603 5.164964 5.888997 5.641382 14 C 3.778589 3.472577 4.643518 5.043417 4.498938 15 H 4.021916 3.423067 4.351233 4.593986 4.063157 16 H 4.798138 4.473546 5.616865 5.871564 5.129340 17 H 4.380741 4.581593 5.712318 6.389446 6.175156 18 H 4.257980 4.704364 6.045524 6.787025 6.465532 19 C 3.274037 4.259794 5.371876 6.502140 6.762726 20 H 4.087869 4.855718 5.856891 6.899218 7.144843 21 H 3.938068 5.048008 6.250778 7.387808 7.569071 22 H 3.013541 4.181629 5.131179 6.385974 6.863126 23 C 3.059519 3.354896 4.507722 5.181165 4.934253 24 C 4.060178 3.919719 4.860966 5.198367 4.693383 25 C 4.797575 4.282160 5.162722 5.176868 4.301740 26 C 4.363688 3.653319 4.597149 4.576121 3.607328 27 H 5.235800 4.593299 5.560473 5.484825 4.420579 28 O 4.726801 3.590837 4.124302 3.691923 2.470857 29 H 5.630571 5.253608 6.215107 6.244402 5.312249 30 O 5.602964 4.826060 5.362567 5.056598 4.073291 31 C 6.810305 5.934145 6.411394 5.906731 4.732351 32 O 7.298430 6.497021 7.127305 6.679536 5.436552 33 C 7.698624 6.679423 6.867988 6.132969 4.991523 34 H 7.399538 6.233866 6.236718 5.348104 4.207976 35 H 7.867609 6.948887 7.096917 6.440951 5.461216 36 H 8.683284 7.642692 7.838700 7.038554 5.827572 37 H 4.770558 4.661690 5.427950 5.708330 5.263710 38 H 3.123645 3.774479 4.840543 5.681208 5.654170 39 H 3.504436 3.975581 5.362572 6.092838 5.733195 40 O 5.724571 4.231215 3.700213 2.415114 1.395275 41 C 6.577063 5.081405 4.674571 3.440008 2.370271 42 O 6.421036 4.984034 4.757940 3.724203 2.704687 43 C 7.977841 6.479822 5.981611 4.657175 3.669446 44 H 8.705407 7.212498 6.755815 5.461866 4.485530 45 H 8.249565 6.744534 6.038435 4.650568 3.921924 46 H 8.201810 6.749066 6.381874 5.110405 3.985643 47 H 4.743081 3.421260 2.162835 1.085885 2.136986 48 H 2.837460 2.165737 1.087126 2.149760 3.411897 49 H 1.100399 2.135786 2.918606 4.164542 4.728874 50 H 1.096616 2.169704 2.880399 4.239093 4.942616 6 7 8 9 10 6 C 0.000000 7 C 1.385476 0.000000 8 C 2.356426 1.516248 0.000000 9 C 3.586113 2.460708 1.540709 0.000000 10 C 4.144989 2.774172 2.476548 1.560571 0.000000 11 H 5.167404 3.812682 3.426337 2.159567 1.103299 12 N 4.512135 3.220897 2.823610 2.503331 1.481191 13 C 4.511827 3.462232 2.572210 2.677795 2.487960 14 C 3.273641 2.553840 1.563361 2.520673 2.960325 15 H 3.044781 2.566393 2.183849 3.374535 3.560104 16 H 3.845615 3.396424 2.191919 3.111333 3.847216 17 H 5.150754 4.209902 3.488652 3.764418 3.402655 18 H 5.235490 4.201055 3.029479 2.773027 2.853421 19 C 5.915377 4.606300 4.256890 3.698768 2.443057 20 H 6.350378 5.140804 4.822184 4.534798 3.383516 21 H 6.609827 5.286521 4.687961 3.871377 2.825238 22 H 6.179612 4.841582 4.777941 4.124899 2.636911 23 C 3.889471 3.022866 2.520446 1.504245 2.569613 24 C 3.686660 3.293537 2.869054 2.486013 3.763122 25 C 3.170605 3.222538 2.620007 2.977312 4.419536 26 C 2.265717 2.332882 1.556364 2.660575 3.930244 27 H 3.110295 3.246662 2.221534 3.285789 4.586812 28 O 1.367877 2.286903 2.396465 3.746310 4.710299 29 H 4.133779 4.156227 3.256036 3.467625 5.011592 30 O 3.308255 3.835348 3.706635 4.241955 5.545613 31 C 4.042792 4.806901 4.567247 5.297789 6.666261 32 O 4.567628 5.244319 4.696430 5.468563 6.920849 33 C 4.706405 5.686840 5.763523 6.537444 7.793736 34 H 4.177008 5.311670 5.645785 6.559742 7.668585 35 H 5.243418 6.102449 6.235408 6.801212 8.033844 36 H 5.543699 6.577390 6.555531 7.394799 8.701242 37 H 4.445644 4.186746 3.937642 3.482268 4.632234 38 H 4.754400 3.799829 3.480803 2.234092 2.771149 39 H 4.456439 3.422180 2.177627 1.099658 2.157634 40 O 2.438226 3.696432 4.786378 5.976882 6.436530 41 C 3.068976 4.365197 5.238110 6.617035 7.117278 42 O 3.066013 4.192916 4.915244 6.387056 6.811711 43 C 4.413593 5.764152 6.575592 7.933136 8.535481 44 H 5.132065 6.449261 7.165794 8.599838 9.186896 45 H 4.916016 6.221185 7.202517 8.476097 8.977241 46 H 4.528709 5.913965 6.575215 7.883594 8.662430 47 H 3.365565 3.827037 5.322837 6.113536 5.962008 48 H 3.859978 3.371963 4.759117 4.997702 4.319568 49 H 4.265901 3.108744 3.673397 2.956411 2.180403 50 H 4.547206 3.303223 3.917498 3.511175 2.163946 11 12 13 14 15 11 H 0.000000 12 N 2.126746 0.000000 13 C 3.151583 1.456349 0.000000 14 C 3.886435 2.462792 1.535972 0.000000 15 H 4.577967 2.885666 2.168591 1.094129 0.000000 16 H 4.658794 3.376811 2.152074 1.097147 1.763155 17 H 4.017574 2.073099 1.096136 2.161478 2.369086 18 H 3.212247 2.143660 1.109186 2.185374 3.054910 19 C 2.480644 1.451918 2.428089 3.773717 4.134092 20 H 3.561089 2.094574 2.656008 4.022153 4.181972 21 H 2.497301 2.148891 2.786029 4.235713 4.800178 22 H 2.513038 2.097034 3.370068 4.546553 4.817802 23 C 2.815506 3.857150 4.181894 3.866772 4.641576 24 C 4.137059 4.928116 5.028052 4.342630 5.037226 25 C 5.026673 5.250725 4.980315 3.924140 4.520868 26 C 4.777362 4.363403 3.884290 2.577244 3.032621 27 H 5.392741 4.787109 3.984162 2.643089 3.132451 28 O 5.684692 5.033945 4.666200 3.217942 3.170083 29 H 5.506420 5.761904 5.296083 4.309296 5.025240 30 O 6.196358 6.411421 6.216672 5.022668 5.401635 31 C 7.359551 7.373113 6.964372 5.641400 5.945146 32 O 7.604905 7.471364 6.839904 5.515272 5.879369 33 C 8.510960 8.544029 8.241142 6.875095 7.029995 34 H 8.468043 8.356947 8.130149 6.728205 6.726503 35 H 8.655524 8.938403 8.767108 7.491500 7.718853 36 H 9.431452 9.369920 8.943118 7.532766 7.663255 37 H 4.867535 5.899211 6.086589 5.427919 6.095722 38 H 2.631370 4.204768 4.785362 4.733813 5.500884 39 H 2.419067 2.746581 2.547655 2.662765 3.698463 40 O 7.434394 6.776401 6.822068 5.544037 5.048511 41 C 8.174925 7.215529 7.032811 5.668878 5.021879 42 O 7.904778 6.674555 6.357773 5.020860 4.238927 43 C 9.572472 8.695550 8.469583 7.056236 6.447193 44 H 10.252520 9.197903 8.858559 7.442481 6.751061 45 H 9.989431 9.212660 9.136229 7.783622 7.163838 46 H 9.661016 8.938836 8.651572 7.181535 6.714609 47 H 6.841300 6.346514 6.913526 6.085590 5.562096 48 H 4.990186 4.810266 5.809304 5.504715 5.218691 49 H 2.390893 3.389213 4.549916 4.659024 4.993276 50 H 2.566889 2.567848 3.933525 4.339664 4.435794 16 17 18 19 20 16 H 0.000000 17 H 2.602578 0.000000 18 H 2.365334 1.759084 0.000000 19 C 4.566363 2.587343 2.780086 0.000000 20 H 4.747201 2.337479 3.109410 1.095692 0.000000 21 H 4.852495 3.024229 2.683501 1.108704 1.783364 22 H 5.443816 3.577134 3.789940 1.095600 1.768956 23 C 4.343498 5.268053 4.190497 4.927826 5.864690 24 C 4.627513 6.090168 5.049903 6.125129 6.994242 25 C 3.949730 5.943635 5.046694 6.593757 7.302573 26 C 2.616710 4.715098 4.156106 5.786346 6.318547 27 H 2.222864 4.696802 4.106076 6.158117 6.584020 28 O 3.390353 5.325539 5.192222 6.484505 6.905129 29 H 4.076448 6.241291 5.152480 7.042662 7.735870 30 O 5.069400 7.127647 6.401252 7.790765 8.480153 31 C 5.463985 7.787807 7.111301 8.781976 9.385228 32 O 5.107014 7.602081 6.870495 8.859411 9.397079 33 C 6.780722 9.035838 8.487074 9.966389 10.564340 34 H 6.749850 8.867396 8.515567 9.789258 10.336888 35 H 7.473159 9.632911 8.977419 10.322564 11.004100 36 H 7.310324 9.687172 9.150553 10.801906 11.353260 37 H 5.695918 7.156884 6.073829 7.028721 7.946766 38 H 5.280400 5.854887 4.740290 5.030284 6.059793 39 H 2.947391 3.616991 2.195664 3.736464 4.532177 40 O 5.998126 7.306481 7.614426 8.107257 8.441926 41 C 5.962635 7.362484 7.838996 8.547646 8.736355 42 O 5.273950 6.546407 7.198894 7.965095 8.030568 43 C 7.239392 8.805309 9.226726 10.043499 10.240086 44 H 7.540628 9.081721 9.624224 10.520195 10.617179 45 H 8.072632 9.491902 9.936136 10.524624 10.748319 46 H 7.263693 9.080846 9.306867 10.338228 10.612943 47 H 6.902621 7.353539 7.839463 7.402990 7.754901 48 H 6.528869 6.302884 6.688514 5.577184 6.058080 49 H 5.608303 5.378177 5.024125 4.065308 4.979350 50 H 5.406816 4.467261 4.637665 2.967357 3.660720 21 22 23 24 25 21 H 0.000000 22 H 1.780203 0.000000 23 C 5.022135 5.140275 0.000000 24 C 6.260831 6.384895 1.334308 0.000000 25 C 6.801465 7.025508 2.507379 1.504104 0.000000 26 C 6.140601 6.329148 2.996561 2.605693 1.568045 27 H 6.427545 6.844618 3.786660 3.396399 2.177255 28 O 7.033571 6.927886 4.020210 3.525627 2.490077 29 H 7.107506 7.578205 3.061272 2.130581 1.097135 30 O 8.094757 8.132515 3.581726 2.365778 1.442324 31 C 9.076290 9.220095 4.801848 3.594717 2.380776 32 O 9.077307 9.425679 5.184160 4.082294 2.691045 33 C 10.341821 10.314990 5.927039 4.685349 3.699581 34 H 10.274588 10.083682 6.053344 4.921534 3.980254 35 H 10.660682 10.592004 5.965342 4.676345 3.992830 36 H 11.157960 11.213040 6.858090 5.610655 4.506890 37 H 7.124343 7.196031 2.110731 1.087746 2.196414 38 H 5.029549 5.063490 1.089019 2.099489 3.488977 39 H 3.628695 4.353577 2.119300 3.001404 3.355676 40 O 8.905632 8.242710 6.020681 5.536349 4.916467 41 C 9.360949 8.804708 6.872669 6.388889 5.521090 42 O 8.793366 8.311644 6.900685 6.573200 5.652109 43 C 10.837271 10.298289 8.043302 7.386327 6.436524 44 H 11.326846 10.834336 8.840467 8.218577 7.175018 45 H 11.358902 10.675147 8.488013 7.845472 7.046945 46 H 11.052114 10.633512 7.855405 7.044168 6.013325 47 H 8.326438 7.201495 6.172099 6.136474 6.121834 48 H 6.475717 5.127942 5.148451 5.622355 6.102252 49 H 4.556824 3.669003 2.887056 3.861605 4.877635 50 H 3.771454 2.416824 4.109089 5.153095 5.867611 26 27 28 29 30 26 C 0.000000 27 H 1.089967 0.000000 28 O 1.460094 2.036393 0.000000 29 H 2.155804 2.245996 3.244282 0.000000 30 O 2.482496 3.062967 2.616901 2.052223 0.000000 31 C 3.094227 3.264618 3.022304 2.496935 1.357464 32 O 3.154411 2.908486 3.326281 2.373299 2.267045 33 C 4.366705 4.631909 3.899993 3.952643 2.354765 34 H 4.366562 4.749708 3.564139 4.468523 2.647501 35 H 4.942973 5.334379 4.610673 4.260080 2.592525 36 H 5.077174 5.142274 4.604030 4.568921 3.284784 37 H 3.551607 4.306494 4.301669 2.649493 2.522010 38 H 4.080293 4.870344 5.036042 3.980740 4.421651 39 H 3.078362 3.375325 4.369829 3.506462 4.758178 40 O 4.338390 4.993056 2.965432 5.841995 4.325002 41 C 4.692533 5.083344 3.237291 6.306962 5.001059 42 O 4.534964 4.776640 3.181561 6.371418 5.414901 43 C 5.814237 6.116622 4.371375 7.136343 5.648879 44 H 6.414342 6.570477 4.994718 7.797521 6.472728 45 H 6.535525 6.960617 5.093408 7.824622 6.173539 46 H 5.594074 5.847363 4.231782 6.623443 5.073573 47 H 5.586702 6.475100 4.589684 7.194741 5.834674 48 H 5.623625 6.597179 5.208142 7.152488 6.299658 49 H 4.790970 5.740660 5.192656 5.720763 5.576099 50 H 5.317537 6.133287 5.588726 6.688700 6.661937 31 32 33 34 35 31 C 0.000000 32 O 1.210894 0.000000 33 C 1.509034 2.425218 0.000000 34 H 2.134735 3.090420 1.095290 0.000000 35 H 2.152120 3.158254 1.094517 1.765100 0.000000 36 H 2.137750 2.584952 1.090509 1.790986 1.791858 37 H 3.721246 4.359452 4.590824 4.925986 4.331231 38 H 5.687977 6.137369 6.717091 6.851047 6.615196 39 H 5.669816 5.628328 7.032402 7.182112 7.325788 40 O 4.646760 5.388499 4.532840 3.566070 5.077186 41 C 5.021573 5.520111 4.932326 3.988519 5.685011 42 O 5.443636 5.731432 5.632173 4.813152 6.470736 43 C 5.394791 5.909190 4.915225 3.913448 5.658931 44 H 6.098814 6.445239 5.679061 4.753860 6.506581 45 H 6.033931 6.692326 5.389902 4.321497 5.973656 46 H 4.636458 5.159624 3.996675 3.037186 4.764504 47 H 6.610215 7.450252 6.621167 5.734358 6.880596 48 H 7.398383 8.156822 7.795355 7.149718 7.938906 49 H 6.874159 7.474661 7.680768 7.431079 7.695189 50 H 7.846824 8.321564 8.702573 8.338727 8.889623 36 37 38 39 40 36 H 0.000000 37 H 5.532526 0.000000 38 H 7.681201 2.433461 0.000000 39 H 7.801053 3.955473 2.724917 0.000000 40 O 5.226407 5.975712 6.779398 6.870590 0.000000 41 C 5.392417 6.930622 7.733715 7.393539 1.375372 42 O 6.052185 7.269000 7.809206 7.075699 2.277593 43 C 5.150927 7.786910 8.899664 8.686082 2.360894 44 H 5.764559 8.684672 9.740574 9.288133 3.289219 45 H 5.688521 8.156879 9.259663 9.309910 2.561599 46 H 4.127614 7.354954 8.729877 8.586185 2.696637 47 H 7.492687 6.542486 6.604287 7.168000 2.613991 48 H 8.789377 6.099049 5.280028 6.051020 4.558221 49 H 8.714544 4.351930 2.628637 3.874989 6.051734 50 H 9.682206 5.845800 4.066079 4.303274 6.327643 41 42 43 44 45 41 C 0.000000 42 O 1.204006 0.000000 43 C 1.508886 2.424641 0.000000 44 H 2.134408 2.589059 1.090373 0.000000 45 H 2.153626 3.177253 1.094047 1.793657 0.000000 46 H 2.140863 3.068137 1.095673 1.783922 1.765828 47 H 3.608962 4.053057 4.599030 5.400421 4.348699 48 H 5.554405 5.664335 6.796343 7.569163 6.725545 49 H 7.062839 7.072443 8.375503 9.193500 8.563841 50 H 7.124835 6.890723 8.555253 9.232337 8.775562 46 47 48 49 50 46 H 0.000000 47 H 5.162274 0.000000 48 H 7.252782 2.481480 0.000000 49 H 8.521355 4.964396 2.989744 0.000000 50 H 8.891770 4.999000 2.798150 1.758032 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.851332 -0.830381 1.526841 2 6 0 1.464299 -1.324593 1.172481 3 6 0 0.787585 -2.363061 1.834500 4 6 0 -0.559016 -2.622353 1.562360 5 6 0 -1.286959 -1.823584 0.674384 6 6 0 -0.617730 -0.788565 0.034396 7 6 0 0.742913 -0.612886 0.227609 8 6 0 1.206487 0.543875 -0.636110 9 6 0 2.304047 1.287570 0.148787 10 6 0 3.376047 0.213001 0.511419 11 1 0 4.227478 0.745957 0.967808 12 7 0 3.825352 -0.509748 -0.700888 13 6 0 3.343270 0.020194 -1.968843 14 6 0 1.807966 0.057396 -1.994660 15 1 0 1.414444 -0.936457 -2.228144 16 1 0 1.489843 0.729085 -2.801732 17 1 0 3.702570 -0.640585 -2.766208 18 1 0 3.757783 1.023217 -2.197795 19 6 0 5.252028 -0.779296 -0.698775 20 1 0 5.502730 -1.459631 -1.520257 21 1 0 5.873223 0.132578 -0.807524 22 1 0 5.539802 -1.269131 0.238021 23 6 0 1.741650 2.014644 1.339512 24 6 0 0.486374 2.466118 1.368357 25 6 0 -0.467446 2.373657 0.209044 26 6 0 -0.164608 1.250762 -0.842698 27 1 0 -0.281648 1.668697 -1.842528 28 8 0 -1.159969 0.185909 -0.757730 29 1 0 -0.459245 3.325486 -0.336537 30 8 0 -1.788221 2.217681 0.767188 31 6 0 -2.826568 2.597018 -0.020625 32 8 0 -2.694436 3.116430 -1.106450 33 6 0 -4.139379 2.272556 0.649027 34 1 0 -4.226519 1.186231 0.758422 35 1 0 -4.175081 2.706972 1.653006 36 1 0 -4.962557 2.654540 0.044315 37 1 0 0.106732 3.007315 2.232169 38 1 0 2.397711 2.187878 2.191296 39 1 0 2.794227 2.027984 -0.499872 40 8 0 -2.663546 -2.012081 0.546833 41 6 0 -3.146410 -2.369395 -0.690429 42 8 0 -2.447710 -2.584102 -1.647167 43 6 0 -4.653101 -2.439990 -0.649989 44 1 0 -5.019353 -2.876219 -1.579761 45 1 0 -4.988802 -3.031597 0.206892 46 1 0 -5.064341 -1.430953 -0.534984 47 1 0 -1.081500 -3.424445 2.075005 48 1 0 1.303881 -2.962981 2.579736 49 1 0 2.816671 -0.384651 2.532327 50 1 0 3.568852 -1.657865 1.581629 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2938230 0.1688168 0.1332154 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2694.8774548084 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 3.01D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004169 0.000252 0.001023 Ang= 0.49 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) = -1244.93589450 A.U. after 12 cycles NFock= 12 Conv=0.34D-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 -0.000197277 0.000174033 0.000084604 2 6 -0.000320849 -0.000076935 0.000069716 3 6 0.000025425 0.000081663 0.000299565 4 6 0.000133479 0.000006591 -0.000353612 5 6 -0.000294045 0.000123614 0.000156247 6 6 0.000363444 0.000120083 0.000232650 7 6 -0.000035087 -0.000040652 -0.000498292 8 6 0.000581647 0.000198827 0.000170068 9 6 0.000067994 -0.000539287 0.000162730 10 6 0.000052327 -0.000115122 -0.000011780 11 1 0.000039848 -0.000048563 -0.000001695 12 7 0.000070060 -0.000115316 -0.000043298 13 6 0.000089971 0.000152181 0.000083983 14 6 -0.000154170 -0.000027401 0.000038069 15 1 0.000021371 0.000128910 0.000091350 16 1 0.000041757 -0.000035896 -0.000030686 17 1 -0.000031122 -0.000022820 0.000011409 18 1 -0.000013317 0.000075616 -0.000133307 19 6 -0.000006503 0.000143523 0.000098144 20 1 -0.000007171 -0.000012774 0.000022044 21 1 -0.000020342 0.000015286 -0.000005380 22 1 0.000056039 -0.000046351 -0.000044403 23 6 -0.000087881 0.000021025 -0.000122464 24 6 0.000201397 -0.000040853 0.000414740 25 6 -0.000211415 0.000323295 0.000314823 26 6 -0.000046656 -0.000518367 -0.000408118 27 1 0.000211083 0.000024916 0.000120630 28 8 -0.000805034 -0.000199518 0.000165544 29 1 -0.000125961 0.000162006 0.000048687 30 8 -0.000148127 0.000850812 0.000218713 31 6 0.000861497 -0.000481731 -0.000449293 32 8 -0.000055503 -0.000341154 -0.000349356 33 6 -0.000112040 0.000190263 -0.000152411 34 1 0.000088318 -0.000081904 -0.000026230 35 1 0.000097097 -0.000060587 0.000047743 36 1 0.000037076 -0.000063177 0.000028723 37 1 -0.000089685 0.000003441 -0.000076759 38 1 -0.000007284 0.000044383 -0.000049630 39 1 -0.000117003 0.000037024 -0.000093006 40 8 -0.000119128 0.000187412 0.000046786 41 6 0.000225960 -0.000173940 -0.000213234 42 8 -0.000138490 -0.000037336 0.000119293 43 6 0.000043266 0.000036194 -0.000079369 44 1 -0.000056909 0.000027429 0.000043188 45 1 -0.000018106 -0.000032849 -0.000000026 46 1 -0.000049736 0.000006999 0.000102287 47 1 -0.000000152 -0.000007192 0.000024500 48 1 -0.000009450 -0.000020445 -0.000041488 49 1 -0.000021958 -0.000004127 -0.000048230 50 1 -0.000008655 0.000008770 0.000015830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000861497 RMS 0.000204752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001344180 RMS 0.000159233 Search for a local minimum. Step number 22 out of a maximum of 300 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 21 22 DE= -6.59D-05 DEPred=-3.41D-05 R= 1.93D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 8.7315D-01 4.3138D-01 Trust test= 1.93D+00 RLast= 1.44D-01 DXMaxT set to 5.19D-01 ITU= 1 0 -1 1 1 1 1 0 1 0 -1 1 1 1 0 1 1 -1 1 1 ITU= 1 0 Eigenvalues --- 0.00007 0.00372 0.00539 0.00592 0.00742 Eigenvalues --- 0.00847 0.00946 0.01030 0.01266 0.01299 Eigenvalues --- 0.01543 0.01739 0.01780 0.01879 0.02078 Eigenvalues --- 0.02251 0.02382 0.02590 0.02660 0.02765 Eigenvalues --- 0.02780 0.02811 0.02840 0.02930 0.03071 Eigenvalues --- 0.03592 0.03697 0.03770 0.04146 0.04237 Eigenvalues --- 0.04538 0.04647 0.04812 0.04952 0.05087 Eigenvalues --- 0.05273 0.05496 0.05602 0.05710 0.05782 Eigenvalues --- 0.06531 0.07009 0.07121 0.07203 0.07302 Eigenvalues --- 0.07314 0.07422 0.07452 0.07517 0.07560 Eigenvalues --- 0.08327 0.08519 0.08793 0.09131 0.09286 Eigenvalues --- 0.09292 0.09540 0.10121 0.11043 0.12710 Eigenvalues --- 0.15102 0.15419 0.15827 0.15933 0.15985 Eigenvalues --- 0.15995 0.15996 0.16004 0.16013 0.16035 Eigenvalues --- 0.16049 0.16089 0.16150 0.16670 0.16798 Eigenvalues --- 0.16849 0.17266 0.18940 0.19616 0.20976 Eigenvalues --- 0.21806 0.22506 0.23966 0.24224 0.24396 Eigenvalues --- 0.24744 0.24964 0.25071 0.25234 0.25347 Eigenvalues --- 0.25966 0.26196 0.26618 0.26930 0.27375 Eigenvalues --- 0.28074 0.29076 0.30038 0.30500 0.30814 Eigenvalues --- 0.30940 0.31439 0.31748 0.31772 0.31889 Eigenvalues --- 0.31923 0.31987 0.32010 0.32044 0.32053 Eigenvalues --- 0.32071 0.32090 0.32112 0.32129 0.32160 Eigenvalues --- 0.32165 0.32191 0.32215 0.32229 0.32593 Eigenvalues --- 0.32655 0.33257 0.33278 0.33365 0.33511 Eigenvalues --- 0.34619 0.36057 0.36643 0.37679 0.41526 Eigenvalues --- 0.44478 0.46147 0.47523 0.50504 0.51270 Eigenvalues --- 0.52135 0.53938 0.54408 0.55365 0.56354 Eigenvalues --- 0.60994 0.65996 0.99689 1.00598 Eigenvalue 1 is 6.98D-05 Eigenvector: D135 D132 D129 D136 D133 1 0.22195 0.22079 0.21399 0.20751 0.20635 D137 D124 D134 D125 D130 1 0.20185 -0.20104 0.20069 -0.19968 0.19955 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.13408726D-05. DidBck=T Rises=F En-DIIS coefs: 0.54855 0.00000 0.45145 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.28207266 RMS(Int)= 0.11414213 Iteration 2 RMS(Cart)= 0.22351310 RMS(Int)= 0.05658216 Iteration 3 RMS(Cart)= 0.18219362 RMS(Int)= 0.01637545 Iteration 4 RMS(Cart)= 0.05607151 RMS(Int)= 0.01003094 Iteration 5 RMS(Cart)= 0.00145903 RMS(Int)= 0.01001442 Iteration 6 RMS(Cart)= 0.00000631 RMS(Int)= 0.01001442 Iteration 7 RMS(Cart)= 0.00000013 RMS(Int)= 0.01001442 Iteration 1 RMS(Cart)= 0.27522643 RMS(Int)= 0.09889640 Iteration 2 RMS(Cart)= 0.21518191 RMS(Int)= 0.04363913 Iteration 3 RMS(Cart)= 0.17087913 RMS(Int)= 0.00991325 Iteration 4 RMS(Cart)= 0.01724293 RMS(Int)= 0.00824010 Iteration 5 RMS(Cart)= 0.00017941 RMS(Int)= 0.00823996 Iteration 6 RMS(Cart)= 0.00000187 RMS(Int)= 0.00823996 Iteration 7 RMS(Cart)= 0.00000003 RMS(Int)= 0.00823996 ITry= 2 IFail=0 DXMaxC= 4.03D+00 DCOld= 4.42D+00 DXMaxT= 5.19D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.26907671 RMS(Int)= 0.08379059 Iteration 2 RMS(Cart)= 0.20502146 RMS(Int)= 0.03110682 Iteration 3 RMS(Cart)= 0.12984016 RMS(Int)= 0.00723210 Iteration 4 RMS(Cart)= 0.00726575 RMS(Int)= 0.00663663 Iteration 5 RMS(Cart)= 0.00002181 RMS(Int)= 0.00663663 Iteration 6 RMS(Cart)= 0.00000023 RMS(Int)= 0.00663663 ITry= 3 IFail=0 DXMaxC= 3.62D+00 DCOld= 4.03D+00 DXMaxT= 5.19D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.26485116 RMS(Int)= 0.06822300 Iteration 2 RMS(Cart)= 0.19210691 RMS(Int)= 0.01886282 Iteration 3 RMS(Cart)= 0.07832599 RMS(Int)= 0.00531234 Iteration 4 RMS(Cart)= 0.00269610 RMS(Int)= 0.00520339 Iteration 5 RMS(Cart)= 0.00000308 RMS(Int)= 0.00520339 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00520339 ITry= 4 IFail=0 DXMaxC= 3.22D+00 DCOld= 3.62D+00 DXMaxT= 5.19D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.25829334 RMS(Int)= 0.05308130 Iteration 2 RMS(Cart)= 0.18127334 RMS(Int)= 0.00900060 Iteration 3 RMS(Cart)= 0.03035621 RMS(Int)= 0.00394270 Iteration 4 RMS(Cart)= 0.00042705 RMS(Int)= 0.00393946 Iteration 5 RMS(Cart)= 0.00000125 RMS(Int)= 0.00393946 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00393946 ITry= 5 IFail=0 DXMaxC= 2.83D+00 DCOld= 3.22D+00 DXMaxT= 5.19D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86197 -0.00001 0.00116 -0.00500 0.00129 2.86326 R2 2.92453 -0.00019 -0.00170 -0.00273 -0.00188 2.92265 R3 2.07945 0.00000 -0.00012 -0.00018 -0.00022 2.07923 R4 2.07230 -0.00002 -0.00034 0.00052 -0.00003 2.07227 R5 2.65547 0.00007 -0.00152 -0.00094 -0.00210 2.65337 R6 2.61828 -0.00034 0.00017 -0.00045 -0.00156 2.61672 R7 2.64199 -0.00017 0.00310 0.00361 0.00702 2.64901 R8 2.05437 0.00001 -0.00012 0.00000 -0.00012 2.05425 R9 2.64321 0.00018 -0.00125 0.00184 0.00167 2.64487 R10 2.05202 0.00001 -0.00013 -0.00038 -0.00036 2.05166 R11 2.62442 -0.00021 0.00093 -0.00386 -0.00138 2.62303 R12 2.63669 0.00001 0.00094 0.00326 0.00289 2.63958 R13 2.61817 0.00025 -0.00217 -0.00024 -0.00038 2.61779 R14 2.58491 0.00001 0.00087 0.02040 0.01967 2.60458 R15 2.86529 -0.00028 0.00040 0.00308 -0.00384 2.86146 R16 2.91152 -0.00012 -0.00316 -0.03183 -0.02691 2.88461 R17 2.95432 -0.00011 -0.00360 -0.00004 -0.00324 2.95108 R18 2.94110 -0.00020 -0.00197 -0.01193 -0.02083 2.92028 R19 2.94905 -0.00011 0.00238 0.01323 0.01206 2.96112 R20 2.84261 0.00019 0.00055 -0.02602 -0.00899 2.83362 R21 2.07805 0.00015 -0.00012 0.00026 0.00003 2.07808 R22 2.08493 -0.00001 0.00090 0.00048 0.00118 2.08612 R23 2.79905 -0.00015 -0.00430 0.00507 -0.00107 2.79798 R24 2.75210 -0.00003 -0.00117 0.00989 0.00377 2.75587 R25 2.74373 -0.00010 -0.00006 0.00325 0.00189 2.74562 R26 2.90257 0.00001 0.00261 0.00958 0.00907 2.91163 R27 2.07140 0.00003 -0.00025 -0.00104 -0.00087 2.07052 R28 2.09606 0.00012 0.00051 -0.00307 -0.00133 2.09473 R29 2.06760 -0.00001 -0.00042 -0.00160 -0.00138 2.06622 R30 2.07331 -0.00005 0.00055 0.00112 0.00122 2.07452 R31 2.07056 0.00001 -0.00011 -0.00063 -0.00049 2.07007 R32 2.09515 0.00003 0.00017 -0.00114 -0.00051 2.09463 R33 2.07038 0.00006 0.00001 -0.00172 -0.00102 2.06937 R34 2.52148 0.00014 0.00095 -0.00315 0.00462 2.52609 R35 2.05795 0.00005 -0.00008 0.00291 0.00167 2.05961 R36 2.84234 -0.00022 0.00050 -0.00645 -0.00299 2.83935 R37 2.05554 -0.00002 0.00051 0.00284 0.00221 2.05775 R38 2.96318 0.00031 0.00070 0.04219 0.02017 2.98335 R39 2.07329 0.00016 -0.00060 -0.00566 -0.00400 2.06929 R40 2.72560 -0.00029 0.00009 0.00268 0.00169 2.72729 R41 2.05974 -0.00019 0.00040 0.00197 0.00158 2.06132 R42 2.75918 -0.00025 0.00156 -0.00646 -0.00123 2.75795 R43 2.56524 -0.00134 0.00221 0.02022 0.01434 2.57958 R44 2.28826 0.00018 -0.00113 -0.00492 -0.00408 2.28417 R45 2.85166 -0.00003 -0.00010 -0.00281 -0.00179 2.84987 R46 2.06980 0.00011 0.00026 0.00405 0.00268 2.07248 R47 2.06834 -0.00003 -0.00022 -0.00554 -0.00355 2.06479 R48 2.06076 -0.00001 -0.00004 0.00063 0.00034 2.06111 R49 2.59908 0.00008 -0.00134 0.01232 0.00605 2.60513 R50 2.27524 0.00005 0.00039 -0.00285 -0.00132 2.27392 R51 2.85138 0.00006 -0.00014 -0.00184 -0.00125 2.85013 R52 2.06051 0.00003 -0.00020 -0.00084 -0.00070 2.05981 R53 2.06745 -0.00002 0.00021 0.00220 0.00153 2.06898 R54 2.07052 0.00003 -0.00034 -0.00214 -0.00162 2.06890 A1 1.95735 0.00004 -0.00441 -0.01586 -0.01460 1.94276 A2 1.89350 0.00004 0.00250 0.01377 0.01014 1.90364 A3 1.94410 -0.00003 -0.00095 -0.00393 -0.00234 1.94176 A4 1.91466 -0.00003 0.00022 -0.01012 -0.00640 1.90826 A5 1.89618 -0.00002 0.00389 0.01044 0.01105 1.90723 A6 1.85523 0.00001 -0.00106 0.00661 0.00283 1.85806 A7 2.17970 0.00000 0.00527 0.02221 0.02220 2.20190 A8 2.05871 0.00001 -0.00417 -0.01151 -0.01333 2.04538 A9 2.03773 -0.00002 -0.00090 -0.00509 -0.00584 2.03189 A10 2.10505 0.00005 -0.00022 0.00148 0.00011 2.10516 A11 2.09678 -0.00008 0.00069 0.00393 0.00333 2.10011 A12 2.08119 0.00002 -0.00048 -0.00522 -0.00337 2.07782 A13 2.11640 0.00003 0.00007 0.00272 0.00282 2.11922 A14 2.10429 0.00000 -0.00107 -0.00344 -0.00374 2.10054 A15 2.06136 -0.00003 0.00095 0.00134 0.00118 2.06253 A16 2.05711 -0.00015 0.00012 -0.00292 -0.00207 2.05504 A17 2.08788 0.00007 0.00394 -0.00044 0.00375 2.09163 A18 2.13410 0.00008 -0.00374 0.00387 -0.00109 2.13301 A19 2.09842 0.00011 -0.00086 0.00125 -0.00286 2.09556 A20 2.22279 -0.00006 0.00140 0.01475 0.01351 2.23630 A21 1.96030 -0.00006 -0.00022 -0.01671 -0.01092 1.94938 A22 2.14277 -0.00003 0.00259 0.00906 0.01173 2.15449 A23 2.24103 0.00001 0.00281 0.01385 0.01016 2.25119 A24 1.89395 0.00002 -0.00412 -0.01866 -0.01870 1.87525 A25 1.87115 0.00002 0.00300 0.04262 0.03077 1.90192 A26 1.95546 0.00012 0.00070 -0.02411 -0.01307 1.94238 A27 1.72417 -0.00008 -0.00479 -0.03141 -0.02617 1.69800 A28 1.89529 -0.00007 -0.00164 -0.01496 -0.00972 1.88557 A29 2.06685 0.00008 0.00454 0.02669 0.01508 2.08193 A30 1.94434 -0.00005 -0.00174 -0.00022 0.00201 1.94635 A31 1.84976 0.00005 -0.00217 -0.00446 -0.00756 1.84220 A32 1.95006 0.00000 0.00037 0.04433 0.02110 1.97115 A33 1.91989 -0.00002 0.00076 0.00115 0.00196 1.92185 A34 1.98855 -0.00008 -0.00302 0.01087 0.01129 1.99983 A35 1.86972 0.00004 0.00316 -0.03062 -0.01435 1.85537 A36 1.88404 0.00001 0.00106 -0.02380 -0.01392 1.87012 A37 1.96470 -0.00016 -0.00451 0.00376 -0.00349 1.96121 A38 1.89221 0.00001 0.00200 0.00710 0.00751 1.89972 A39 1.88693 0.00012 -0.00086 0.00454 -0.00004 1.88689 A40 1.86880 0.00007 -0.00122 0.00339 0.00132 1.87013 A41 1.93283 0.00000 0.00137 -0.02336 -0.01189 1.92094 A42 1.91791 -0.00005 0.00342 0.00529 0.00720 1.92511 A43 2.02041 -0.00009 -0.00171 0.00524 0.00117 2.02158 A44 1.96867 -0.00001 0.00126 -0.00633 -0.00244 1.96624 A45 1.97587 0.00006 0.00051 -0.00656 -0.00271 1.97316 A46 1.93299 0.00004 0.00043 0.00422 0.00147 1.93446 A47 1.88123 -0.00001 0.00133 -0.00910 -0.00364 1.87759 A48 1.96607 -0.00006 -0.00134 -0.00464 -0.00369 1.96239 A49 1.90712 -0.00004 0.00098 0.00394 0.00399 1.91111 A50 1.92642 0.00006 -0.00133 0.00483 0.00179 1.92821 A51 1.84676 0.00001 0.00005 0.00045 0.00009 1.84686 A52 1.95789 -0.00004 -0.00190 -0.01183 -0.01066 1.94723 A53 1.90680 -0.00007 0.00126 0.00332 0.00368 1.91049 A54 1.91471 0.00002 0.00018 -0.00918 -0.00474 1.90997 A55 1.91888 0.00008 0.00393 0.00320 0.00714 1.92602 A56 1.89338 0.00002 -0.00245 0.01048 0.00347 1.89685 A57 1.87009 -0.00001 -0.00102 0.00473 0.00155 1.87163 A58 1.91666 -0.00004 -0.00006 0.00049 0.00024 1.91690 A59 1.97982 -0.00004 -0.00103 -0.00013 -0.00110 1.97872 A60 1.92021 0.00010 0.00113 -0.00245 -0.00035 1.91986 A61 1.88488 0.00002 0.00041 0.00061 0.00078 1.88566 A62 1.87901 -0.00002 -0.00009 0.00232 0.00130 1.88032 A63 1.88013 -0.00001 -0.00034 -0.00066 -0.00074 1.87939 A64 2.13221 0.00003 0.00207 0.04471 0.01579 2.14800 A65 2.06098 0.00001 -0.00022 -0.03546 -0.01541 2.04558 A66 2.08980 -0.00003 -0.00177 -0.01042 -0.00136 2.08844 A67 2.16412 -0.00013 0.00828 0.08141 0.03818 2.20230 A68 2.11047 0.00005 -0.00184 -0.03219 -0.01184 2.09863 A69 2.00573 0.00007 -0.00614 -0.04643 -0.02451 1.98121 A70 2.02476 0.00014 -0.00057 0.02142 -0.01423 2.01052 A71 1.90203 0.00008 0.00350 -0.00679 0.01043 1.91246 A72 1.86407 -0.00014 -0.00516 -0.01572 -0.00930 1.85477 A73 1.86114 -0.00014 0.00476 0.01807 0.02181 1.88295 A74 1.93796 -0.00016 -0.00019 -0.02309 -0.00478 1.93318 A75 1.86826 0.00024 -0.00247 0.00551 -0.00332 1.86494 A76 1.98926 -0.00011 -0.00056 0.02438 -0.00932 1.97994 A77 1.97198 0.00009 0.00017 0.00824 0.01096 1.98294 A78 1.83547 0.00023 -0.00729 -0.03946 -0.03088 1.80459 A79 1.89647 0.00014 0.00556 0.01811 0.02378 1.92025 A80 1.93005 -0.00011 0.00268 -0.03607 -0.00644 1.92361 A81 1.83364 -0.00027 -0.00105 0.02088 0.01008 1.84371 A82 1.85774 -0.00016 -0.00731 -0.03750 -0.04137 1.81637 A83 2.03270 -0.00120 0.01041 -0.01895 -0.00096 2.03174 A84 2.16134 -0.00048 0.00458 -0.00690 0.00038 2.16172 A85 1.92605 -0.00001 -0.00383 -0.00628 -0.00766 1.91839 A86 2.19578 0.00049 -0.00082 0.01307 0.00696 2.20274 A87 1.90370 -0.00014 -0.00266 -0.03607 -0.02433 1.87937 A88 1.92847 0.00013 0.00089 0.01745 0.01128 1.93975 A89 1.91273 0.00005 0.00010 0.00835 0.00497 1.91770 A90 1.87490 -0.00006 0.00059 -0.00230 -0.00076 1.87414 A91 1.92063 0.00000 0.00054 -0.01035 -0.00575 1.91488 A92 1.92304 0.00002 0.00050 0.02197 0.01351 1.93655 A93 2.05298 -0.00009 -0.00319 -0.00179 -0.00426 2.04872 A94 2.16208 0.00020 -0.00039 -0.00739 -0.00487 2.15721 A95 1.91624 -0.00004 -0.00003 0.00305 0.00175 1.91799 A96 2.20486 -0.00016 0.00042 0.00443 0.00303 2.20789 A97 1.90845 0.00002 0.00045 -0.00353 -0.00171 1.90674 A98 1.93124 -0.00003 -0.00124 -0.01158 -0.00819 1.92304 A99 1.91188 0.00013 -0.00005 0.01557 0.00929 1.92117 A100 1.92672 -0.00001 -0.00047 -0.00714 -0.00480 1.92192 A101 1.90908 -0.00010 0.00174 0.00975 0.00756 1.91664 A102 1.87614 -0.00001 -0.00042 -0.00255 -0.00193 1.87420 D1 3.02966 -0.00002 -0.02924 -0.11642 -0.09684 2.93282 D2 -0.24369 -0.00005 -0.02740 -0.06475 -0.06516 -0.30885 D3 -1.13599 0.00000 -0.03010 -0.12988 -0.10735 -1.24333 D4 1.87384 -0.00004 -0.02826 -0.07821 -0.07567 1.79818 D5 0.90016 0.00001 -0.03043 -0.11574 -0.09906 0.80110 D6 -2.37319 -0.00002 -0.02859 -0.06406 -0.06738 -2.44057 D7 0.78754 0.00003 0.02915 0.09547 0.08426 0.87179 D8 2.85161 0.00003 0.02623 0.10655 0.08868 2.94029 D9 -1.35310 0.00005 0.03095 0.11938 0.10153 -1.25157 D10 -1.31779 -0.00002 0.02875 0.09541 0.08527 -1.23252 D11 0.74628 -0.00002 0.02582 0.10649 0.08970 0.83597 D12 2.82475 -0.00001 0.03054 0.11932 0.10255 2.92730 D13 2.94414 0.00000 0.02771 0.08720 0.07922 3.02336 D14 -1.27497 0.00000 0.02478 0.09827 0.08364 -1.19133 D15 0.80351 0.00002 0.02950 0.11111 0.09649 0.90000 D16 2.98149 0.00000 0.00460 0.06903 0.04349 3.02498 D17 -0.14026 -0.00002 0.00501 0.05800 0.03833 -0.10193 D18 -0.02978 0.00003 0.00300 0.01838 0.01256 -0.01721 D19 3.13166 0.00001 0.00342 0.00736 0.00740 3.13906 D20 -2.89189 -0.00002 -0.00913 -0.10036 -0.06531 -2.95721 D21 0.12456 -0.00006 0.00794 -0.05297 -0.02152 0.10304 D22 0.12872 -0.00005 -0.00695 -0.05076 -0.03453 0.09419 D23 -3.13801 -0.00009 0.01012 -0.00337 0.00926 -3.12875 D24 -0.05143 0.00000 0.00108 0.01102 0.00705 -0.04438 D25 -3.14063 -0.00003 0.00209 -0.00326 0.00094 -3.13969 D26 3.07049 0.00002 0.00068 0.02205 0.01222 3.08271 D27 -0.01871 -0.00001 0.00169 0.00777 0.00610 -0.01260 D28 0.03712 -0.00004 -0.00121 -0.00926 -0.00526 0.03185 D29 -3.00958 -0.00007 -0.00493 -0.01540 -0.01228 -3.02187 D30 3.12757 0.00000 -0.00226 0.00454 0.00057 3.12814 D31 0.08087 -0.00003 -0.00598 -0.00160 -0.00645 0.07442 D32 0.05834 0.00002 -0.00281 -0.02233 -0.01658 0.04176 D33 -3.01595 0.00003 -0.01019 -0.00749 -0.01100 -3.02695 D34 3.10237 0.00005 0.00143 -0.01628 -0.00910 3.09326 D35 0.02807 0.00006 -0.00595 -0.00144 -0.00353 0.02455 D36 -2.08116 0.00007 0.02992 0.01984 0.04161 -2.03955 D37 1.15967 0.00005 0.02580 0.01382 0.03430 1.19397 D38 -0.14634 0.00001 0.00703 0.05368 0.03729 -0.10906 D39 3.09858 0.00005 -0.00731 0.01282 0.00021 3.09879 D40 2.93744 0.00001 0.01342 0.04198 0.03342 2.97086 D41 -0.10082 0.00004 -0.00092 0.00113 -0.00365 -0.10448 D42 2.83629 -0.00006 -0.01485 -0.16445 -0.10993 2.72635 D43 -0.24246 -0.00006 -0.02172 -0.15108 -0.10491 -0.34737 D44 -0.50777 0.00009 0.01047 0.12621 0.08225 -0.42552 D45 1.56993 0.00009 0.01079 0.12099 0.08210 1.65203 D46 -2.66340 0.00003 0.00651 0.09462 0.06611 -2.59728 D47 2.52293 0.00005 0.02583 0.16950 0.12202 2.64495 D48 -1.68257 0.00005 0.02615 0.16429 0.12187 -1.56070 D49 0.36730 -0.00001 0.02187 0.13792 0.10588 0.47318 D50 0.95672 0.00003 -0.01003 -0.09898 -0.06673 0.88999 D51 -1.21871 0.00009 -0.00504 -0.13709 -0.08900 -1.30772 D52 2.97229 0.00009 -0.00712 -0.13671 -0.08658 2.88571 D53 -1.15935 -0.00009 -0.01168 -0.08641 -0.06332 -1.22266 D54 2.94841 -0.00003 -0.00669 -0.12453 -0.08559 2.86282 D55 0.85623 -0.00003 -0.00878 -0.12414 -0.08317 0.77306 D56 2.88452 -0.00002 -0.01152 -0.09466 -0.06978 2.81474 D57 0.70909 0.00004 -0.00653 -0.13277 -0.09205 0.61704 D58 -1.38309 0.00004 -0.00862 -0.13238 -0.08963 -1.47272 D59 -1.72979 0.00000 0.02255 0.08488 0.07096 -1.65883 D60 0.40261 0.00003 0.02715 0.08336 0.07545 0.47806 D61 2.44782 -0.00001 0.02675 0.08572 0.07671 2.52453 D62 0.33362 0.00005 0.02563 0.11346 0.09483 0.42845 D63 2.46602 0.00008 0.03023 0.11193 0.09932 2.56534 D64 -1.77196 0.00004 0.02983 0.11429 0.10059 -1.67137 D65 2.64025 0.00006 0.02896 0.13670 0.10861 2.74886 D66 -1.51054 0.00009 0.03356 0.13518 0.11310 -1.39743 D67 0.53467 0.00005 0.03316 0.13754 0.11437 0.64904 D68 1.61857 -0.00017 -0.03596 -0.28091 -0.20270 1.41587 D69 -2.48852 0.00001 -0.02863 -0.22915 -0.16842 -2.65694 D70 -0.49813 -0.00013 -0.03401 -0.22340 -0.16937 -0.66750 D71 -0.39016 -0.00017 -0.03829 -0.32291 -0.22875 -0.61891 D72 1.78595 0.00001 -0.03097 -0.27115 -0.19447 1.59147 D73 -2.50685 -0.00013 -0.03635 -0.26540 -0.19542 -2.70228 D74 -2.60632 -0.00010 -0.03829 -0.32500 -0.23025 -2.83657 D75 -0.43022 0.00009 -0.03097 -0.27324 -0.19597 -0.62619 D76 1.56017 -0.00006 -0.03635 -0.26748 -0.19692 1.36325 D77 -1.17972 0.00000 -0.01017 -0.00456 -0.01084 -1.19056 D78 3.02568 0.00003 -0.00923 -0.01766 -0.01889 3.00680 D79 0.93491 0.00004 -0.01342 -0.01281 -0.02163 0.91328 D80 0.97164 -0.00002 -0.01313 0.05517 0.01775 0.98939 D81 -1.10614 0.00001 -0.01220 0.04207 0.00970 -1.09645 D82 3.08627 0.00003 -0.01638 0.04692 0.00695 3.09322 D83 3.05402 -0.00003 -0.01149 0.01110 -0.00267 3.05136 D84 0.97624 0.00000 -0.01055 -0.00200 -0.01072 0.96552 D85 -1.11453 0.00002 -0.01474 0.00285 -0.01347 -1.12800 D86 -0.49235 0.00012 0.03066 0.26972 0.19803 -0.29433 D87 2.67002 0.00003 0.02423 0.33529 0.22948 2.89949 D88 -2.58816 0.00011 0.03537 0.23479 0.18353 -2.40463 D89 0.57422 0.00002 0.02894 0.30036 0.21497 0.78919 D90 1.62078 0.00011 0.03254 0.28284 0.20417 1.82495 D91 -1.50003 0.00001 0.02611 0.34842 0.23562 -1.26441 D92 2.29829 -0.00007 0.01640 0.05113 0.04479 2.34308 D93 -1.66977 -0.00008 0.01675 0.03997 0.03937 -1.63040 D94 0.13831 0.00005 0.02173 0.05848 0.05674 0.19505 D95 2.45344 0.00004 0.02207 0.04732 0.05131 2.50475 D96 -1.92278 -0.00001 0.02024 0.06532 0.05795 -1.86482 D97 0.39235 -0.00002 0.02059 0.05416 0.05253 0.44488 D98 -0.99967 -0.00006 -0.00826 -0.01548 -0.01674 -1.01641 D99 -3.08507 -0.00003 -0.01053 -0.01712 -0.02021 -3.10527 D100 1.16736 0.00000 -0.01066 -0.00937 -0.01600 1.15136 D101 2.97171 -0.00002 -0.00895 -0.00442 -0.01143 2.96028 D102 0.88632 0.00001 -0.01122 -0.00606 -0.01490 0.87142 D103 -1.14444 0.00004 -0.01135 0.00170 -0.01069 -1.15513 D104 2.97074 0.00006 -0.00602 -0.00890 -0.01158 2.95916 D105 -1.20166 0.00003 -0.00623 -0.00785 -0.01116 -1.21282 D106 0.90556 0.00006 -0.00656 -0.01056 -0.01311 0.89245 D107 -0.97576 -0.00002 -0.00677 -0.01403 -0.01497 -0.99073 D108 1.13502 -0.00005 -0.00698 -0.01298 -0.01455 1.12047 D109 -3.04094 -0.00002 -0.00731 -0.01569 -0.01650 -3.05744 D110 0.72221 0.00001 -0.01728 -0.08017 -0.06531 0.65690 D111 -1.40330 0.00007 -0.02036 -0.07862 -0.06775 -1.47105 D112 2.84008 0.00002 -0.01990 -0.09213 -0.07568 2.76440 D113 2.79197 0.00000 -0.01477 -0.08636 -0.06641 2.72557 D114 0.66646 0.00005 -0.01785 -0.08481 -0.06884 0.59761 D115 -1.37335 0.00001 -0.01739 -0.09832 -0.07677 -1.45012 D116 -1.46731 0.00002 -0.01490 -0.08077 -0.06292 -1.53023 D117 2.69036 0.00008 -0.01799 -0.07921 -0.06536 2.62500 D118 0.65056 0.00003 -0.01753 -0.09272 -0.07329 0.57727 D119 -0.06341 -0.00011 -0.00438 0.08420 0.05232 -0.01109 D120 -3.11954 -0.00010 -0.00901 0.04506 0.01916 -3.10038 D121 3.05707 -0.00001 0.00216 0.01731 0.01998 3.07704 D122 0.00094 0.00000 -0.00247 -0.02184 -0.01318 -0.01224 D123 0.40890 -0.00003 -0.04440 -0.58214 -0.39734 0.01156 D124 -1.69089 -0.00001 -0.05297 -0.61519 -0.42402 -2.11491 D125 2.57964 -0.00026 -0.04910 -0.61003 -0.42038 2.15926 D126 -2.81352 -0.00004 -0.03990 -0.54494 -0.36578 3.10388 D127 1.36987 -0.00002 -0.04847 -0.57798 -0.39246 0.97740 D128 -0.64279 -0.00026 -0.04460 -0.57283 -0.38882 -1.03162 D129 -0.15562 0.00011 0.06060 0.65013 0.44589 0.29027 D130 -2.37152 -0.00005 0.05624 0.60602 0.41879 -1.95274 D131 1.90768 0.00026 0.05279 0.59033 0.39649 2.30417 D132 1.96609 0.00020 0.06841 0.66899 0.46648 2.43257 D133 -0.24981 0.00004 0.06405 0.62487 0.43938 0.18957 D134 -2.25379 0.00035 0.06060 0.60919 0.41708 -1.83671 D135 -2.28773 0.00033 0.06811 0.67390 0.47261 -1.81513 D136 1.77955 0.00017 0.06376 0.62979 0.44551 2.22506 D137 -0.22443 0.00048 0.06030 0.61410 0.42321 0.19878 D138 2.73282 0.00068 0.05521 -0.31744 -0.12312 2.60970 D139 -1.32736 0.00065 0.05073 -0.31711 -0.15056 -1.47792 D140 0.69761 0.00055 0.05489 -0.30454 -0.12896 0.56866 D141 0.47392 0.00012 0.03481 0.23586 0.17143 0.64535 D142 -1.68105 0.00017 0.03853 0.25182 0.20467 -1.47639 D143 2.55901 0.00021 0.03122 0.23665 0.17413 2.73313 D144 -0.07571 0.00006 -0.02251 -0.05632 -0.05636 -0.13207 D145 3.06153 -0.00011 -0.02819 -0.08357 -0.07828 2.98325 D146 -1.11764 0.00010 -0.01858 -0.36432 -0.23710 -1.35474 D147 0.93959 0.00002 -0.01894 -0.37870 -0.24622 0.69337 D148 3.06188 0.00016 -0.01767 -0.33448 -0.21831 2.84358 D149 2.01950 -0.00008 -0.02433 -0.39230 -0.25969 1.75981 D150 -2.20646 -0.00016 -0.02470 -0.40668 -0.26881 -2.47527 D151 -0.08416 -0.00002 -0.02343 -0.36246 -0.24089 -0.32505 D152 0.05891 -0.00010 -0.00756 0.00766 -0.00300 0.05591 D153 -3.07915 -0.00007 -0.00973 -0.01835 -0.02070 -3.09986 D154 -2.98385 -0.00003 -0.00744 -0.15401 -0.09984 -3.08369 D155 -0.85799 -0.00005 -0.00853 -0.17275 -0.11214 -0.97013 D156 1.20741 0.00000 -0.00982 -0.17326 -0.11378 1.09363 D157 0.16138 0.00001 -0.00968 -0.18079 -0.11817 0.04321 D158 2.28724 -0.00001 -0.01077 -0.19953 -0.13047 2.15677 D159 -1.93054 0.00003 -0.01206 -0.20004 -0.13211 -2.06265 Item Value Threshold Converged? Maximum Force 0.001344 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 2.825541 0.001800 NO RMS Displacement 0.435914 0.001200 NO Predicted change in Energy=-1.860368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087849 0.454442 -0.042707 2 6 0 -0.139945 0.373484 1.469404 3 6 0 0.959444 0.434409 2.340693 4 6 0 0.768508 0.487652 3.728402 5 6 0 -0.513824 0.534958 4.287228 6 6 0 -1.597998 0.488410 3.421732 7 6 0 -1.392633 0.348313 2.058944 8 6 0 -2.753915 0.269498 1.400497 9 6 0 -2.649526 0.814001 -0.021729 10 6 0 -1.442624 0.056772 -0.673911 11 1 0 -1.429827 0.325637 -1.744519 12 7 0 -1.613709 -1.405153 -0.513410 13 6 0 -2.922898 -1.843901 -0.044054 14 6 0 -3.259084 -1.205852 1.317506 15 1 0 -2.816858 -1.788607 2.130126 16 1 0 -4.347793 -1.227512 1.456752 17 1 0 -2.888374 -2.933939 0.061432 18 1 0 -3.726892 -1.636741 -0.778501 19 6 0 -1.142278 -2.153708 -1.665967 20 1 0 -1.115856 -3.222918 -1.429188 21 1 0 -1.773198 -2.017156 -2.567030 22 1 0 -0.123926 -1.843705 -1.922904 23 6 0 -2.546815 2.309218 -0.068995 24 6 0 -2.869243 3.095510 0.962842 25 6 0 -3.385446 2.639496 2.298189 26 6 0 -3.532918 1.076406 2.463578 27 1 0 -4.587464 0.805863 2.531350 28 8 0 -2.934122 0.643754 3.722244 29 1 0 -4.364829 3.091508 2.486774 30 8 0 -2.480077 3.175355 3.286140 31 6 0 -3.016557 3.465497 4.507360 32 8 0 -4.199912 3.423700 4.750176 33 6 0 -1.917865 3.800084 5.484733 34 1 0 -1.456519 2.857335 5.802788 35 1 0 -1.138347 4.401299 5.010651 36 1 0 -2.335824 4.315576 6.350287 37 1 0 -2.813533 4.178626 0.865400 38 1 0 -2.238476 2.757851 -1.013209 39 1 0 -3.540555 0.531707 -0.601092 40 8 0 -0.666217 0.731741 5.661680 41 6 0 -1.255967 -0.282292 6.385836 42 8 0 -1.589296 -1.335070 5.907819 43 6 0 -1.388788 0.129157 7.830763 44 1 0 -1.801374 -0.700885 8.404267 45 1 0 -0.411816 0.416079 8.233149 46 1 0 -2.045822 1.000900 7.914395 47 1 0 1.621653 0.536444 4.398099 48 1 0 1.972135 0.454675 1.946039 49 1 0 0.164037 1.483660 -0.339152 50 1 0 0.702934 -0.188032 -0.448195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515173 0.000000 3 C 2.603425 1.404105 0.000000 4 C 3.867263 2.437497 1.401794 0.000000 5 C 4.351583 2.847102 2.443282 1.399607 0.000000 6 C 3.779423 2.439408 2.777061 2.386294 1.388050 7 C 2.476018 1.384709 2.370455 2.734417 2.402580 8 C 3.037260 2.616945 3.834084 4.227789 3.663563 9 C 2.586873 2.952208 4.330103 5.084579 4.817281 10 C 1.546601 2.528059 3.873032 4.945213 5.069934 11 H 2.171096 3.463436 4.733857 5.900152 6.104494 12 N 2.451102 3.044189 4.260401 5.220215 5.293383 13 C 3.649641 3.866805 5.094143 5.770099 5.497509 14 C 3.829293 3.499487 4.640404 4.990178 4.402967 15 H 4.147284 3.503864 4.387094 4.537697 3.918674 16 H 4.819177 4.502148 5.631171 5.854803 5.081063 17 H 4.397148 4.524964 5.598795 6.206992 5.960628 18 H 4.261111 4.686179 5.998398 6.710726 6.379788 19 C 3.247959 4.149931 5.212381 6.302945 6.562348 20 H 4.062278 4.721054 5.647559 6.627209 6.867422 21 H 3.914256 4.967442 6.128887 7.236491 7.421601 22 H 2.969498 4.052646 4.953963 6.178100 6.661516 23 C 3.080162 3.450618 4.649232 5.360009 5.124230 24 C 3.965164 3.887815 4.861973 5.261415 4.812065 25 C 4.596564 4.044128 4.872605 4.891960 4.078182 26 C 4.305439 3.604823 4.539667 4.522022 3.568444 27 H 5.195748 4.592941 5.562599 5.497329 4.444213 28 O 4.723554 3.599411 4.136709 3.705925 2.487747 29 H 5.625385 5.125655 5.952259 5.888366 4.960626 30 O 4.920096 4.077650 4.498550 4.239416 3.440933 31 C 6.192487 5.202366 5.448901 4.878632 3.860076 32 O 6.978344 6.045710 6.431206 5.860852 4.705995 33 C 6.715272 5.570049 5.430622 4.612320 3.750519 34 H 6.466605 5.165375 4.867602 3.856063 2.928998 35 H 6.497512 5.455321 5.221649 4.538380 3.982708 36 H 7.799495 6.647179 6.480670 5.582486 4.676426 37 H 4.703569 4.689563 5.516430 5.886518 5.502171 38 H 3.297388 4.031428 5.183988 6.056289 6.000859 39 H 3.498420 3.984488 5.377133 6.108559 5.749503 40 O 5.740335 4.240340 3.709465 2.419830 1.396806 41 C 6.575214 5.083979 4.667428 3.428304 2.371250 42 O 6.392610 4.971851 4.727739 3.692075 2.698140 43 C 7.986851 6.487387 5.978983 4.648850 3.672448 44 H 8.696110 7.211584 6.758545 5.466317 4.487215 45 H 8.282283 6.769340 6.049935 4.657363 3.949029 46 H 8.212658 6.750106 6.357569 5.070149 3.964904 47 H 4.759189 3.421554 2.163758 1.085693 2.138354 48 H 2.863328 2.166715 1.087063 2.150959 3.415788 49 H 1.100280 2.143775 2.985828 4.231124 4.771050 50 H 1.096599 2.168625 2.868995 4.231409 4.942413 6 7 8 9 10 6 C 0.000000 7 C 1.385277 0.000000 8 C 2.338687 1.514217 0.000000 9 C 3.615127 2.475045 1.526469 0.000000 10 C 4.121255 2.748817 2.463312 1.566955 0.000000 11 H 5.171549 3.803712 3.412841 2.166603 1.103926 12 N 4.367055 3.120981 2.787036 2.497861 1.480627 13 C 4.382545 3.401487 2.565490 2.672017 2.490078 14 C 3.171356 2.539448 1.561647 2.498983 2.976489 15 H 2.887676 2.569029 2.184518 3.381132 3.627199 16 H 3.790370 3.402768 2.187384 3.039373 3.824802 17 H 4.966806 4.123163 3.474649 3.756463 3.402245 18 H 5.166277 4.176158 3.054253 2.782006 2.845488 19 C 5.750926 4.494190 4.227588 3.712494 2.441435 20 H 6.126813 4.999736 4.784070 4.542004 3.381359 21 H 6.494138 5.209598 4.683147 3.906655 2.827429 22 H 6.014713 4.719075 4.735764 4.129954 2.628833 23 C 4.049787 3.115351 2.522450 1.499486 2.580440 24 C 3.802522 3.305891 2.862025 2.494582 3.734720 25 C 3.014049 3.045991 2.611814 3.042372 4.390717 26 C 2.237792 2.296665 1.545344 2.650659 3.905486 27 H 3.135356 3.261819 2.220003 3.205290 4.552455 28 O 1.378284 2.286928 2.358612 3.758632 4.679240 29 H 3.912239 4.067199 3.426190 3.797616 5.266767 30 O 2.831276 3.268136 3.474858 4.067764 5.146248 31 C 3.471880 4.283539 4.464973 5.260969 6.398612 32 O 4.141334 4.957978 4.822887 5.655555 6.954103 33 C 3.914776 4.891485 5.463058 6.306595 7.222682 34 H 3.361734 4.507288 5.268805 6.286770 7.056272 35 H 4.248135 5.020352 5.719708 6.362171 7.161128 36 H 4.875246 5.919832 6.406713 7.277501 8.262843 37 H 4.650812 4.256149 3.946032 3.483475 4.608530 38 H 5.022875 3.994929 3.504791 2.220484 2.836253 39 H 4.467495 3.423886 2.166544 1.099675 2.152250 40 O 2.438195 3.695187 4.767582 6.020085 6.418575 41 C 3.081700 4.374738 5.234684 6.648364 7.070348 42 O 3.083146 4.205507 4.924117 6.395478 6.728886 43 C 4.428587 5.775979 6.575073 7.982487 8.505152 44 H 5.126543 6.444456 7.134548 8.603003 9.116801 45 H 4.956005 6.251991 7.224406 8.562050 8.973705 46 H 4.543921 5.927802 6.592967 7.961247 8.661075 47 H 3.364781 3.820073 5.310600 6.152633 5.945180 48 H 3.863244 3.368341 4.761036 5.035969 4.322389 49 H 4.270777 3.076215 3.607633 2.909526 2.174726 50 H 4.552823 3.311316 3.946746 3.524901 2.171243 11 12 13 14 15 11 H 0.000000 12 N 2.131918 0.000000 13 C 3.134922 1.458345 0.000000 14 C 3.881706 2.469663 1.540770 0.000000 15 H 4.626744 2.929657 2.177467 1.093398 0.000000 16 H 4.601623 3.374657 2.159324 1.097791 1.764092 17 H 4.001706 2.071811 1.095674 2.168279 2.365671 18 H 3.171849 2.142299 1.108483 2.190378 3.051449 19 C 2.497200 1.452917 2.428413 3.778943 4.165074 20 H 3.576347 2.095418 2.661895 4.025707 4.197544 21 H 2.506613 2.148800 2.777992 4.237416 4.817130 22 H 2.538355 2.097249 3.371101 4.553716 4.866413 23 C 2.826594 3.855482 4.170187 3.845183 4.658458 24 C 4.132060 4.900169 5.041280 4.333530 5.021942 25 C 5.051918 5.234819 5.079459 3.970442 4.467621 26 C 4.763898 4.324807 3.897247 2.568495 2.971907 27 H 5.337072 4.796079 4.052744 2.699075 3.166591 28 O 5.678873 4.886949 4.513707 3.051132 2.909462 29 H 5.845350 6.065453 5.730839 4.588808 5.132147 30 O 5.876346 6.014003 6.039802 4.865937 5.107907 31 C 7.173731 7.134378 6.993844 5.661757 5.770332 32 O 7.710539 7.596815 7.236230 5.839617 5.995468 33 C 8.035673 7.947624 7.964430 6.650116 6.579897 34 H 7.960656 7.621540 7.644439 6.314783 6.076491 35 H 7.894828 8.028457 8.230261 7.041093 7.030631 36 H 9.070078 8.964292 8.897831 7.527779 7.436545 37 H 4.855084 5.875311 6.091790 5.421764 6.099788 38 H 2.665406 4.239190 4.752243 4.710076 5.557460 39 H 2.409370 2.733468 2.517003 2.603720 3.656111 40 O 7.456527 6.602712 6.654468 5.417479 4.842446 41 C 8.154904 6.999171 6.823544 5.527513 4.776654 42 O 7.832091 6.421658 6.120637 4.886293 3.997945 43 C 9.577385 8.487044 8.261912 6.906719 6.181785 44 H 10.207333 8.947412 8.598745 7.252730 6.448193 45 H 10.029874 9.014639 8.940085 7.652693 6.920386 46 H 9.702064 8.775176 8.497003 7.061211 6.467891 47 H 6.862049 6.193569 6.786141 6.028867 5.499995 48 H 5.020977 4.729285 5.762401 5.524315 5.291565 49 H 2.420016 3.396467 4.548507 4.657870 5.068610 50 H 2.548132 2.617723 4.006481 4.455474 4.647421 16 17 18 19 20 16 H 0.000000 17 H 2.643618 0.000000 18 H 2.355705 1.758216 0.000000 19 C 4.569961 2.577115 2.781201 0.000000 20 H 4.770295 2.333940 3.123597 1.095433 0.000000 21 H 4.841787 2.998820 2.675905 1.108432 1.783437 22 H 5.444522 3.573286 3.786008 1.095061 1.769155 23 C 4.252045 5.255889 4.179303 4.943759 5.873866 24 C 4.595495 6.096488 5.114884 6.119423 6.979879 25 C 4.072822 6.026055 5.279092 6.612196 7.308371 26 C 2.643058 4.718963 4.232006 5.762113 6.283312 27 H 2.312318 4.793070 4.202620 6.184322 6.630912 28 O 3.260759 5.118938 5.107430 6.330033 6.692869 29 H 4.440176 6.660947 5.781464 7.425792 8.109412 30 O 5.120572 6.920182 6.421224 7.396755 8.064324 31 C 5.753497 7.793298 7.380904 8.555604 9.142766 32 O 5.701077 8.007748 7.509865 9.034572 9.585065 33 C 6.885194 8.700641 8.488801 9.337113 9.887774 34 H 6.628233 8.279628 8.286416 8.999534 9.454471 35 H 7.390146 9.020149 8.756299 9.356568 9.980017 36 H 7.662932 9.613037 9.390674 10.369981 10.901259 37 H 5.650662 7.158250 6.111884 7.021351 7.932849 38 H 5.141307 5.828696 4.645740 5.074559 6.099419 39 H 2.825103 3.588172 2.183657 3.754616 4.545560 40 O 5.922338 7.052515 7.513546 7.889668 8.131538 41 C 5.894802 7.049402 7.698553 8.267203 8.351138 42 O 5.237640 6.198728 7.026180 7.631005 7.590770 43 C 7.157113 8.484917 9.094204 9.770370 9.851781 44 H 7.418190 8.704654 9.429034 10.195819 10.174843 45 H 8.007050 9.172400 9.819044 10.253286 10.348851 46 H 7.208748 8.823938 9.238484 10.126761 10.296020 47 H 6.884573 7.154759 7.754151 7.186733 7.455470 48 H 6.558250 6.217636 6.654025 5.435975 5.869629 49 H 5.561684 5.384502 5.006921 4.086238 4.997818 50 H 5.497198 4.549419 4.672388 2.958320 3.671631 21 22 23 24 25 21 H 0.000000 22 H 1.779068 0.000000 23 C 5.055311 5.153071 0.000000 24 C 6.308777 6.345088 1.336751 0.000000 25 C 6.924890 6.968086 2.532972 1.502520 0.000000 26 C 6.162285 6.276106 2.984318 2.601818 1.578719 27 H 6.471708 6.839865 3.631270 3.264198 2.204863 28 O 6.926987 6.778816 4.158999 3.691831 2.492912 29 H 7.639105 7.860461 3.232508 2.135220 1.095021 30 O 7.856300 7.607664 3.465772 2.357019 1.443220 31 C 9.036173 8.826281 4.743487 3.566819 2.387214 32 O 9.435749 9.428107 5.215286 4.027690 2.700105 33 C 9.934389 9.483862 5.784648 4.674296 3.695243 34 H 9.690965 9.141220 5.997251 5.047534 4.006298 35 H 9.950922 9.386337 5.671278 4.591933 3.938382 36 H 10.951647 10.548693 6.728831 5.549564 4.508930 37 H 7.159021 7.160803 2.106874 1.088916 2.179195 38 H 5.042968 5.145210 1.089901 2.101585 3.506409 39 H 3.672215 4.366134 2.104802 3.077278 3.587850 40 O 8.746057 8.028257 6.234238 5.702615 4.727241 41 C 9.134062 8.529635 7.074394 6.589466 5.457140 42 O 8.504242 7.982871 7.065408 6.761739 5.661516 43 C 10.623960 10.031255 8.276465 7.626227 6.395140 44 H 11.050010 10.524748 9.022892 8.421863 7.138041 45 H 11.154275 10.408405 8.778826 8.128694 7.000700 46 H 10.910695 10.419113 8.105382 7.306812 6.001780 47 H 8.158364 6.976190 6.361901 6.206284 5.822670 48 H 6.364375 4.964347 5.283995 5.601753 5.796648 49 H 4.579523 3.696289 2.846621 3.673423 4.570597 50 H 3.737162 2.366371 4.115934 5.053031 5.679119 26 27 28 29 30 26 C 0.000000 27 H 1.090803 0.000000 28 O 1.459446 2.044026 0.000000 29 H 2.180195 2.296895 3.092702 0.000000 30 O 2.488106 3.259644 2.608707 2.048977 0.000000 31 C 3.186131 3.666881 2.930092 2.457737 1.365054 32 O 3.344129 3.453470 3.222882 2.293586 2.272204 33 C 4.376550 4.981424 3.755205 3.934141 2.353759 34 H 4.316650 4.971283 3.378153 4.416905 2.735384 35 H 4.824569 5.565115 4.359352 4.300662 2.505418 36 H 5.199208 5.654401 4.554871 4.532321 3.272600 37 H 3.563069 4.159057 4.546584 2.493432 2.641539 38 H 4.073192 4.678878 5.232384 4.108843 4.326324 39 H 3.112710 3.314117 4.367098 4.094744 4.819135 40 O 4.308669 5.018031 2.985390 5.415557 3.860639 41 C 4.734413 5.209607 3.281537 6.020816 4.802279 42 O 4.632028 4.997314 3.240531 6.245136 5.292507 43 C 5.856726 6.226815 4.419592 6.796363 5.578874 44 H 6.438074 6.672611 5.001252 7.481328 6.456091 45 H 6.592818 7.078027 5.173213 7.470277 6.030274 46 H 5.650536 5.956102 4.300089 6.261589 5.132015 47 H 5.532046 6.489257 4.606884 6.783765 5.002448 48 H 5.564172 6.595018 5.221304 6.884940 5.387036 49 H 4.657106 5.592491 5.176772 5.575093 4.795405 50 H 5.293361 6.152546 5.595767 6.712052 5.948881 31 32 33 34 35 31 C 0.000000 32 O 1.208733 0.000000 33 C 1.508089 2.426722 0.000000 34 H 2.117006 2.992485 1.096711 0.000000 35 H 2.157939 3.224395 1.092639 1.764239 0.000000 36 H 2.140657 2.613546 1.090690 1.788686 1.798867 37 H 3.716671 4.193262 4.720567 5.288204 4.476488 38 H 5.619863 6.124312 6.588801 6.861427 6.340197 39 H 5.914219 6.118369 7.095962 7.124706 7.227449 40 O 3.785496 4.534808 3.318533 2.272145 3.756648 41 C 4.546897 5.007650 4.232716 3.199597 4.882724 42 O 5.200366 5.549896 5.163019 4.195822 5.823590 43 C 4.982550 5.314738 4.388563 3.400033 5.125129 44 H 5.832778 6.009790 5.366188 4.421261 6.163483 45 H 5.474041 5.960415 4.612316 3.599693 5.176323 46 H 4.315606 4.530159 3.708782 2.872719 4.562670 47 H 5.486737 6.507750 4.935616 4.103027 4.788520 48 H 6.364940 7.400841 6.232673 5.692360 5.885813 49 H 6.126380 6.979188 6.604375 6.498970 6.231309 50 H 7.193081 8.006595 7.614019 7.280954 7.365547 36 37 38 39 40 36 H 0.000000 37 H 5.507354 0.000000 38 H 7.527088 2.424554 0.000000 39 H 8.005668 3.997397 2.611698 0.000000 40 O 4.013183 6.284608 7.150613 6.893776 0.000000 41 C 4.723107 7.266430 8.059383 7.395884 1.378575 42 O 5.716895 7.571367 8.066850 7.046857 2.276921 43 C 4.540351 8.181955 9.265411 8.711391 2.364347 44 H 5.446959 9.037069 10.042050 9.254217 3.295873 45 H 4.738465 8.614449 9.711628 9.372630 2.603231 46 H 3.676631 7.770178 9.100885 8.658400 2.655274 47 H 5.809862 6.739164 7.008388 7.186120 2.620902 48 H 7.270658 6.159400 5.638353 6.073184 4.565485 49 H 7.682294 4.192816 2.801783 3.833906 6.104481 50 H 8.702637 5.758365 4.201114 4.306808 6.328597 41 42 43 44 45 41 C 0.000000 42 O 1.203308 0.000000 43 C 1.508226 2.425258 0.000000 44 H 2.132312 2.584457 1.090002 0.000000 45 H 2.147761 3.140086 1.094858 1.791023 0.000000 46 H 2.146380 3.113121 1.094817 1.787681 1.764538 47 H 3.591952 4.011485 4.583865 5.412714 4.342475 48 H 5.538552 5.619847 6.784670 7.568579 6.724021 49 H 7.096510 7.074183 8.425761 9.224015 8.657694 50 H 7.109863 6.853389 8.545002 9.214156 8.773446 46 47 48 49 50 46 H 0.000000 47 H 5.102002 0.000000 48 H 7.215512 2.478330 0.000000 49 H 8.557895 5.046128 3.090328 0.000000 50 H 8.882688 4.985527 2.785014 1.759788 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.648486 -0.432898 1.765289 2 6 0 1.239204 -0.887765 1.444711 3 6 0 0.409563 -1.660669 2.272858 4 6 0 -0.926242 -1.900070 1.921658 5 6 0 -1.489918 -1.338363 0.770287 6 6 0 -0.670101 -0.563564 -0.038582 7 6 0 0.669776 -0.408385 0.277079 8 6 0 1.299396 0.429873 -0.815513 9 6 0 2.477427 1.204340 -0.230232 10 6 0 3.353314 0.138472 0.512800 11 1 0 4.283788 0.643059 0.826268 12 7 0 3.661451 -0.988784 -0.396376 13 6 0 3.336128 -0.778308 -1.802305 14 6 0 1.837855 -0.464301 -1.977087 15 1 0 1.258077 -1.390194 -2.022892 16 1 0 1.696783 0.055505 -2.933667 17 1 0 3.581698 -1.700595 -2.340435 18 1 0 3.955409 0.015813 -2.265552 19 6 0 4.998454 -1.520693 -0.195218 20 1 0 5.112787 -2.458224 -0.750139 21 1 0 5.800637 -0.828759 -0.521333 22 1 0 5.158832 -1.739373 0.865733 23 6 0 2.050356 2.363209 0.620115 24 6 0 0.818072 2.879952 0.583283 25 6 0 -0.311575 2.418231 -0.293232 26 6 0 0.024299 1.195941 -1.234268 27 1 0 0.030313 1.517650 -2.276534 28 8 0 -1.023770 0.184610 -1.140772 29 1 0 -0.647817 3.246803 -0.925277 30 8 0 -1.405057 2.096909 0.592168 31 6 0 -2.662995 2.276314 0.093390 32 8 0 -2.897300 2.801407 -0.969819 33 6 0 -3.679904 1.694146 1.042762 34 1 0 -3.676359 0.605725 0.908216 35 1 0 -3.409255 1.895429 2.082038 36 1 0 -4.670132 2.089945 0.813861 37 1 0 0.568380 3.746753 1.193241 38 1 0 2.808343 2.820933 1.255590 39 1 0 3.103315 1.608808 -1.038906 40 8 0 -2.858033 -1.479272 0.526420 41 6 0 -3.232397 -2.181271 -0.599421 42 8 0 -2.450564 -2.718077 -1.340047 43 6 0 -4.735034 -2.179683 -0.729140 44 1 0 -5.022184 -2.786087 -1.588164 45 1 0 -5.193281 -2.577021 0.182367 46 1 0 -5.099927 -1.155679 -0.859105 47 1 0 -1.564430 -2.496864 2.566082 48 1 0 0.792209 -2.070893 3.203988 49 1 0 2.607459 0.341855 2.545475 50 1 0 3.248002 -1.254746 2.174771 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3224944 0.1722420 0.1424661 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2738.7149432320 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 2.86D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996551 0.077717 0.003980 0.028826 Ang= 9.52 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) = -1244.93386338 A.U. after 15 cycles NFock= 15 Conv=0.97D-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 -0.000012278 0.000564421 0.000677248 2 6 -0.002048625 -0.000045620 0.000483058 3 6 0.000491841 0.000383383 0.002496872 4 6 0.000102276 0.000114394 -0.002173655 5 6 -0.000417350 -0.001436957 -0.002208433 6 6 0.000736394 -0.001921766 0.001780866 7 6 0.001033615 -0.001840397 0.000419676 8 6 0.000297111 -0.001870203 0.001018078 9 6 0.001436533 -0.000524978 -0.003183007 10 6 -0.001646065 0.001023179 0.000391863 11 1 0.000427787 -0.000018060 0.000029002 12 7 0.000300856 -0.000475064 -0.001022128 13 6 0.000552855 0.000434435 0.000868183 14 6 -0.000328545 -0.000196229 -0.001051214 15 1 0.000035303 -0.000019598 -0.000044648 16 1 0.000025372 -0.000234041 -0.000083870 17 1 -0.000138706 -0.000129588 0.000225848 18 1 -0.000355356 0.000092656 -0.000174484 19 6 -0.000407436 0.000490453 0.000416096 20 1 0.000005476 -0.000141264 -0.000004495 21 1 -0.000124865 -0.000027069 -0.000138627 22 1 0.000222178 -0.000073022 -0.000026637 23 6 -0.000626848 0.000769698 0.002310254 24 6 -0.001641074 0.001978826 -0.002428313 25 6 -0.000856496 -0.004699288 0.000644652 26 6 -0.000824524 0.001524527 -0.000859287 27 1 -0.000464099 0.000567392 -0.000484232 28 8 0.004226429 0.003958409 0.000474257 29 1 -0.000073161 -0.000432540 -0.000008531 30 8 -0.001548550 0.001487621 0.001689830 31 6 0.002575551 -0.000457899 -0.001491832 32 8 -0.001612887 0.000628762 0.000491944 33 6 -0.000762942 -0.000516223 -0.000235581 34 1 -0.000210632 0.001998136 0.000486056 35 1 -0.000194262 0.000880304 -0.000045823 36 1 -0.000163364 0.000420193 0.000105863 37 1 0.000993162 -0.000260785 -0.000944923 38 1 0.000620247 0.000383451 0.000632737 39 1 -0.000518459 0.000191174 0.000243175 40 8 0.000712507 -0.001519364 0.000058485 41 6 0.000675817 -0.001199889 0.000790376 42 8 -0.000508384 0.000365176 -0.000020670 43 6 0.000237298 0.000253282 -0.000335879 44 1 -0.000121714 0.000008115 0.000177165 45 1 -0.000018520 -0.000123238 0.000050887 46 1 -0.000427891 -0.000026632 -0.000012117 47 1 0.000102358 -0.000066927 0.000168468 48 1 -0.000003258 -0.000120173 -0.000129463 49 1 0.000433112 0.000001019 0.000011301 50 1 -0.000187791 -0.000142193 -0.000034389 ------------------------------------------------------------------- Cartesian Forces: Max 0.004699288 RMS 0.001089571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008897583 RMS 0.001373644 Search for a local minimum. Step number 23 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 21 23 22 DE= 2.03D-03 DEPred=-1.86D-04 R=-1.09D+01 Trust test=-1.09D+01 RLast= 2.09D+00 DXMaxT set to 2.60D-01 ITU= -1 1 0 -1 1 1 1 1 0 1 0 -1 1 1 1 0 1 1 -1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53120. Iteration 1 RMS(Cart)= 0.20760000 RMS(Int)= 0.01106030 Iteration 2 RMS(Cart)= 0.03341884 RMS(Int)= 0.00104994 Iteration 3 RMS(Cart)= 0.00063187 RMS(Int)= 0.00101927 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00101927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86326 0.00003 -0.00069 0.00000 -0.00154 2.86173 R2 2.92265 0.00013 0.00100 0.00000 0.00056 2.92321 R3 2.07923 0.00010 0.00012 0.00000 0.00012 2.07935 R4 2.07227 -0.00004 0.00002 0.00000 0.00002 2.07229 R5 2.65337 0.00039 0.00111 0.00000 0.00112 2.65449 R6 2.61672 -0.00101 0.00083 0.00000 0.00122 2.61794 R7 2.64901 -0.00267 -0.00373 0.00000 -0.00420 2.64481 R8 2.05425 0.00004 0.00006 0.00000 0.00006 2.05432 R9 2.64487 -0.00032 -0.00088 0.00000 -0.00137 2.64351 R10 2.05166 0.00018 0.00019 0.00000 0.00019 2.05185 R11 2.62303 -0.00058 0.00073 0.00000 0.00073 2.62377 R12 2.63958 0.00032 -0.00154 0.00000 -0.00154 2.63804 R13 2.61779 -0.00021 0.00020 0.00000 -0.00030 2.61749 R14 2.60458 0.00070 -0.01045 0.00000 -0.01217 2.59241 R15 2.86146 0.00054 0.00204 0.00000 0.00365 2.86510 R16 2.88461 0.00175 0.01429 0.00000 0.01555 2.90016 R17 2.95108 0.00030 0.00172 0.00000 0.00162 2.95271 R18 2.92028 0.00224 0.01106 0.00000 0.01396 2.93424 R19 2.96112 -0.00111 -0.00641 0.00000 -0.00680 2.95431 R20 2.83362 -0.00009 0.00478 0.00000 0.00346 2.83708 R21 2.07808 0.00024 -0.00002 0.00000 -0.00002 2.07807 R22 2.08612 -0.00003 -0.00063 0.00000 -0.00063 2.08549 R23 2.79798 0.00013 0.00057 0.00000 0.00055 2.79853 R24 2.75587 -0.00035 -0.00200 0.00000 -0.00177 2.75410 R25 2.74562 -0.00042 -0.00100 0.00000 -0.00100 2.74461 R26 2.91163 -0.00073 -0.00482 0.00000 -0.00501 2.90663 R27 2.07052 0.00014 0.00046 0.00000 0.00046 2.07099 R28 2.09473 0.00039 0.00071 0.00000 0.00071 2.09544 R29 2.06622 -0.00001 0.00073 0.00000 0.00073 2.06696 R30 2.07452 -0.00003 -0.00065 0.00000 -0.00065 2.07388 R31 2.07007 0.00013 0.00026 0.00000 0.00026 2.07033 R32 2.09463 0.00018 0.00027 0.00000 0.00027 2.09491 R33 2.06937 0.00019 0.00054 0.00000 0.00054 2.06991 R34 2.52609 -0.00254 -0.00245 0.00000 -0.00374 2.52235 R35 2.05961 -0.00021 -0.00089 0.00000 -0.00089 2.05873 R36 2.83935 0.00158 0.00159 0.00000 0.00144 2.84079 R37 2.05775 -0.00012 -0.00117 0.00000 -0.00117 2.05658 R38 2.98335 0.00184 -0.01071 0.00000 -0.00942 2.97393 R39 2.06929 -0.00012 0.00212 0.00000 0.00212 2.07141 R40 2.72729 0.00114 -0.00090 0.00000 -0.00090 2.72639 R41 2.06132 0.00028 -0.00084 0.00000 -0.00084 2.06048 R42 2.75795 0.00354 0.00065 0.00000 0.00038 2.75833 R43 2.57958 0.00016 -0.00762 0.00000 -0.00762 2.57196 R44 2.28417 0.00166 0.00217 0.00000 0.00217 2.28634 R45 2.84987 -0.00014 0.00095 0.00000 0.00095 2.85082 R46 2.07248 -0.00166 -0.00143 0.00000 -0.00143 2.07106 R47 2.06479 0.00036 0.00188 0.00000 0.00188 2.06667 R48 2.06111 0.00035 -0.00018 0.00000 -0.00018 2.06092 R49 2.60513 0.00096 -0.00322 0.00000 -0.00322 2.60191 R50 2.27392 -0.00017 0.00070 0.00000 0.00070 2.27462 R51 2.85013 -0.00006 0.00066 0.00000 0.00066 2.85080 R52 2.05981 0.00014 0.00037 0.00000 0.00037 2.06018 R53 2.06898 -0.00003 -0.00081 0.00000 -0.00081 2.06817 R54 2.06890 0.00023 0.00086 0.00000 0.00086 2.06976 A1 1.94276 -0.00040 0.00775 0.00000 0.00803 1.95079 A2 1.90364 0.00033 -0.00539 0.00000 -0.00528 1.89836 A3 1.94176 -0.00011 0.00124 0.00000 0.00098 1.94274 A4 1.90826 0.00094 0.00340 0.00000 0.00351 1.91177 A5 1.90723 -0.00060 -0.00587 0.00000 -0.00614 1.90110 A6 1.85806 -0.00011 -0.00150 0.00000 -0.00147 1.85659 A7 2.20190 -0.00078 -0.01179 0.00000 -0.01276 2.18914 A8 2.04538 0.00041 0.00708 0.00000 0.00770 2.05308 A9 2.03189 0.00040 0.00310 0.00000 0.00359 2.03548 A10 2.10516 -0.00021 -0.00006 0.00000 0.00009 2.10525 A11 2.10011 -0.00002 -0.00177 0.00000 -0.00185 2.09826 A12 2.07782 0.00024 0.00179 0.00000 0.00172 2.07954 A13 2.11922 0.00004 -0.00150 0.00000 -0.00179 2.11742 A14 2.10054 0.00008 0.00199 0.00000 0.00215 2.10269 A15 2.06253 -0.00011 -0.00062 0.00000 -0.00047 2.06206 A16 2.05504 0.00059 0.00110 0.00000 0.00122 2.05626 A17 2.09163 -0.00106 -0.00199 0.00000 -0.00201 2.08962 A18 2.13301 0.00049 0.00058 0.00000 0.00049 2.13350 A19 2.09556 -0.00069 0.00152 0.00000 0.00224 2.09780 A20 2.23630 0.00169 -0.00718 0.00000 -0.00806 2.22823 A21 1.94938 -0.00097 0.00580 0.00000 0.00602 1.95541 A22 2.15449 -0.00024 -0.00623 0.00000 -0.00720 2.14729 A23 2.25119 -0.00039 -0.00540 0.00000 -0.00512 2.24607 A24 1.87525 0.00069 0.00993 0.00000 0.01084 1.88609 A25 1.90192 0.00090 -0.01634 0.00000 -0.01697 1.88494 A26 1.94238 -0.00169 0.00694 0.00000 0.00673 1.94911 A27 1.69800 0.00111 0.01390 0.00000 0.01466 1.71266 A28 1.88557 0.00000 0.00516 0.00000 0.00503 1.89061 A29 2.08193 -0.00123 -0.00801 0.00000 -0.00662 2.07531 A30 1.94635 0.00085 -0.00107 0.00000 -0.00217 1.94418 A31 1.84220 -0.00071 0.00402 0.00000 0.00473 1.84692 A32 1.97115 0.00006 -0.01121 0.00000 -0.00973 1.96142 A33 1.92185 0.00065 -0.00104 0.00000 -0.00114 1.92072 A34 1.99983 0.00153 -0.00599 0.00000 -0.00803 1.99181 A35 1.85537 0.00010 0.00762 0.00000 0.00733 1.86270 A36 1.87012 -0.00156 0.00739 0.00000 0.00764 1.87776 A37 1.96121 0.00121 0.00185 0.00000 0.00224 1.96345 A38 1.89972 0.00041 -0.00399 0.00000 -0.00434 1.89538 A39 1.88689 -0.00164 0.00002 0.00000 0.00046 1.88735 A40 1.87013 -0.00064 -0.00070 0.00000 -0.00086 1.86927 A41 1.92094 0.00048 0.00632 0.00000 0.00615 1.92709 A42 1.92511 0.00021 -0.00383 0.00000 -0.00397 1.92114 A43 2.02158 -0.00001 -0.00062 0.00000 -0.00048 2.02111 A44 1.96624 0.00003 0.00129 0.00000 0.00123 1.96747 A45 1.97316 0.00005 0.00144 0.00000 0.00123 1.97439 A46 1.93446 0.00011 -0.00078 0.00000 -0.00036 1.93410 A47 1.87759 0.00015 0.00193 0.00000 0.00180 1.87939 A48 1.96239 0.00000 0.00196 0.00000 0.00183 1.96422 A49 1.91111 -0.00017 -0.00212 0.00000 -0.00230 1.90881 A50 1.92821 -0.00014 -0.00095 0.00000 -0.00101 1.92720 A51 1.84686 0.00005 -0.00005 0.00000 0.00001 1.84687 A52 1.94723 0.00000 0.00566 0.00000 0.00613 1.95336 A53 1.91049 -0.00006 -0.00196 0.00000 -0.00209 1.90840 A54 1.90997 0.00022 0.00252 0.00000 0.00237 1.91234 A55 1.92602 0.00019 -0.00379 0.00000 -0.00411 1.92191 A56 1.89685 -0.00035 -0.00184 0.00000 -0.00178 1.89506 A57 1.87163 0.00000 -0.00082 0.00000 -0.00075 1.87089 A58 1.91690 0.00000 -0.00013 0.00000 -0.00013 1.91677 A59 1.97872 0.00001 0.00059 0.00000 0.00059 1.97930 A60 1.91986 0.00011 0.00018 0.00000 0.00018 1.92004 A61 1.88566 -0.00005 -0.00041 0.00000 -0.00041 1.88525 A62 1.88032 -0.00009 -0.00069 0.00000 -0.00069 1.87962 A63 1.87939 0.00001 0.00039 0.00000 0.00039 1.87978 A64 2.14800 0.00149 -0.00839 0.00000 -0.00491 2.14309 A65 2.04558 -0.00025 0.00818 0.00000 0.00655 2.05212 A66 2.08844 -0.00133 0.00072 0.00000 -0.00102 2.08742 A67 2.20230 0.00053 -0.02028 0.00000 -0.01576 2.18655 A68 2.09863 -0.00166 0.00629 0.00000 0.00408 2.10271 A69 1.98121 0.00112 0.01302 0.00000 0.01076 1.99197 A70 2.01052 -0.00135 0.00756 0.00000 0.01464 2.02517 A71 1.91246 0.00076 -0.00554 0.00000 -0.00830 1.90416 A72 1.85477 -0.00401 0.00494 0.00000 0.00334 1.85811 A73 1.88295 -0.00085 -0.01159 0.00000 -0.01313 1.86983 A74 1.93318 0.00890 0.00254 0.00000 -0.00003 1.93315 A75 1.86494 -0.00366 0.00177 0.00000 0.00288 1.86782 A76 1.97994 0.00149 0.00495 0.00000 0.01097 1.99092 A77 1.98294 0.00013 -0.00582 0.00000 -0.00746 1.97548 A78 1.80459 -0.00261 0.01640 0.00000 0.01657 1.82115 A79 1.92025 -0.00306 -0.01263 0.00000 -0.01465 1.90560 A80 1.92361 0.00319 0.00342 0.00000 0.00025 1.92386 A81 1.84371 0.00114 -0.00535 0.00000 -0.00491 1.83880 A82 1.81637 0.00217 0.02197 0.00000 0.02497 1.84134 A83 2.03174 -0.00298 0.00051 0.00000 0.00051 2.03225 A84 2.16172 -0.00134 -0.00020 0.00000 -0.00018 2.16154 A85 1.91839 0.00338 0.00407 0.00000 0.00409 1.92248 A86 2.20274 -0.00197 -0.00370 0.00000 -0.00368 2.19907 A87 1.87937 0.00209 0.01292 0.00000 0.01293 1.89230 A88 1.93975 -0.00044 -0.00599 0.00000 -0.00597 1.93377 A89 1.91770 -0.00059 -0.00264 0.00000 -0.00261 1.91510 A90 1.87414 -0.00010 0.00040 0.00000 0.00040 1.87454 A91 1.91488 -0.00057 0.00306 0.00000 0.00308 1.91796 A92 1.93655 -0.00031 -0.00718 0.00000 -0.00714 1.92942 A93 2.04872 0.00028 0.00226 0.00000 0.00226 2.05098 A94 2.15721 0.00003 0.00259 0.00000 0.00260 2.15981 A95 1.91799 0.00002 -0.00093 0.00000 -0.00092 1.91707 A96 2.20789 -0.00004 -0.00161 0.00000 -0.00160 2.20629 A97 1.90674 0.00014 0.00091 0.00000 0.00092 1.90766 A98 1.92304 0.00010 0.00435 0.00000 0.00436 1.92740 A99 1.92117 -0.00014 -0.00493 0.00000 -0.00493 1.91624 A100 1.92192 -0.00010 0.00255 0.00000 0.00256 1.92448 A101 1.91664 -0.00019 -0.00402 0.00000 -0.00401 1.91263 A102 1.87420 0.00019 0.00103 0.00000 0.00102 1.87522 D1 2.93282 -0.00137 0.05144 0.00000 0.05088 2.98370 D2 -0.30885 -0.00094 0.03462 0.00000 0.03434 -0.27451 D3 -1.24333 -0.00024 0.05702 0.00000 0.05685 -1.18648 D4 1.79818 0.00019 0.04019 0.00000 0.04032 1.83850 D5 0.80110 -0.00024 0.05262 0.00000 0.05240 0.85350 D6 -2.44057 0.00019 0.03579 0.00000 0.03586 -2.40471 D7 0.87179 0.00077 -0.04476 0.00000 -0.04423 0.82757 D8 2.94029 0.00098 -0.04711 0.00000 -0.04676 2.89353 D9 -1.25157 0.00051 -0.05393 0.00000 -0.05373 -1.30529 D10 -1.23252 0.00000 -0.04530 0.00000 -0.04512 -1.27764 D11 0.83597 0.00021 -0.04765 0.00000 -0.04765 0.78832 D12 2.92730 -0.00026 -0.05447 0.00000 -0.05462 2.87268 D13 3.02336 -0.00006 -0.04208 0.00000 -0.04186 2.98150 D14 -1.19133 0.00015 -0.04443 0.00000 -0.04440 -1.23572 D15 0.90000 -0.00031 -0.05126 0.00000 -0.05136 0.84864 D16 3.02498 0.00131 -0.02310 0.00000 -0.02247 3.00251 D17 -0.10193 0.00025 -0.02036 0.00000 -0.01999 -0.12192 D18 -0.01721 0.00088 -0.00667 0.00000 -0.00630 -0.02352 D19 3.13906 -0.00018 -0.00393 0.00000 -0.00382 3.13524 D20 -2.95721 -0.00005 0.03469 0.00000 0.03368 -2.92353 D21 0.10304 0.00114 0.01143 0.00000 0.01085 0.11389 D22 0.09419 0.00027 0.01834 0.00000 0.01762 0.11181 D23 -3.12875 0.00146 -0.00492 0.00000 -0.00521 -3.13395 D24 -0.04438 -0.00078 -0.00374 0.00000 -0.00358 -0.04796 D25 -3.13969 -0.00102 -0.00050 0.00000 -0.00070 -3.14039 D26 3.08271 0.00026 -0.00649 0.00000 -0.00606 3.07665 D27 -0.01260 0.00002 -0.00324 0.00000 -0.00318 -0.01579 D28 0.03185 -0.00048 0.00280 0.00000 0.00241 0.03427 D29 -3.02187 -0.00086 0.00653 0.00000 0.00604 -3.01582 D30 3.12814 -0.00024 -0.00030 0.00000 -0.00033 3.12781 D31 0.07442 -0.00062 0.00342 0.00000 0.00330 0.07772 D32 0.04176 0.00160 0.00881 0.00000 0.00889 0.05066 D33 -3.02695 0.00104 0.00584 0.00000 0.00488 -3.02207 D34 3.09326 0.00191 0.00483 0.00000 0.00504 3.09830 D35 0.02455 0.00135 0.00187 0.00000 0.00103 0.02557 D36 -2.03955 0.00011 -0.02210 0.00000 -0.02205 -2.06159 D37 1.19397 -0.00029 -0.01822 0.00000 -0.01828 1.17569 D38 -0.10906 -0.00151 -0.01981 0.00000 -0.01932 -0.12837 D39 3.09879 -0.00244 -0.00011 0.00000 -0.00010 3.09870 D40 2.97086 -0.00093 -0.01776 0.00000 -0.01644 2.95442 D41 -0.10448 -0.00186 0.00194 0.00000 0.00279 -0.10169 D42 2.72635 0.00200 0.05840 0.00000 0.05750 2.78385 D43 -0.34737 0.00148 0.05573 0.00000 0.05383 -0.29354 D44 -0.42552 0.00008 -0.04369 0.00000 -0.04273 -0.46825 D45 1.65203 -0.00038 -0.04361 0.00000 -0.04328 1.60875 D46 -2.59728 0.00056 -0.03512 0.00000 -0.03592 -2.63321 D47 2.64495 0.00109 -0.06482 0.00000 -0.06343 2.58152 D48 -1.56070 0.00063 -0.06474 0.00000 -0.06398 -1.62467 D49 0.47318 0.00157 -0.05625 0.00000 -0.05662 0.41656 D50 0.88999 -0.00146 0.03545 0.00000 0.03478 0.92476 D51 -1.30772 -0.00292 0.04728 0.00000 0.04778 -1.25993 D52 2.88571 -0.00141 0.04599 0.00000 0.04530 2.93101 D53 -1.22266 0.00006 0.03364 0.00000 0.03363 -1.18903 D54 2.86282 -0.00140 0.04547 0.00000 0.04664 2.90945 D55 0.77306 0.00010 0.04418 0.00000 0.04415 0.81721 D56 2.81474 -0.00009 0.03707 0.00000 0.03756 2.85231 D57 0.61704 -0.00155 0.04890 0.00000 0.05057 0.66761 D58 -1.47272 -0.00005 0.04761 0.00000 0.04808 -1.42464 D59 -1.65883 -0.00006 -0.03769 0.00000 -0.03705 -1.69589 D60 0.47806 0.00013 -0.04008 0.00000 -0.03961 0.43845 D61 2.52453 0.00022 -0.04075 0.00000 -0.04035 2.48418 D62 0.42845 0.00004 -0.05037 0.00000 -0.05071 0.37774 D63 2.56534 0.00023 -0.05276 0.00000 -0.05327 2.51207 D64 -1.67137 0.00032 -0.05343 0.00000 -0.05401 -1.72538 D65 2.74886 -0.00094 -0.05769 0.00000 -0.05716 2.69170 D66 -1.39743 -0.00074 -0.06008 0.00000 -0.05972 -1.45715 D67 0.64904 -0.00065 -0.06075 0.00000 -0.06046 0.58858 D68 1.41587 0.00383 0.10767 0.00000 0.10741 1.52328 D69 -2.65694 0.00096 0.08946 0.00000 0.09005 -2.56688 D70 -0.66750 0.00085 0.08997 0.00000 0.09045 -0.57705 D71 -0.61891 0.00248 0.12151 0.00000 0.12088 -0.49803 D72 1.59147 -0.00038 0.10330 0.00000 0.10352 1.69499 D73 -2.70228 -0.00049 0.10381 0.00000 0.10392 -2.59836 D74 -2.83657 0.00277 0.12231 0.00000 0.12171 -2.71486 D75 -0.62619 -0.00009 0.10410 0.00000 0.10435 -0.52184 D76 1.36325 -0.00021 0.10460 0.00000 0.10475 1.46800 D77 -1.19056 0.00113 0.00576 0.00000 0.00521 -1.18534 D78 3.00680 0.00033 0.01003 0.00000 0.00979 3.01659 D79 0.91328 0.00019 0.01149 0.00000 0.01161 0.92488 D80 0.98939 0.00168 -0.00943 0.00000 -0.00894 0.98045 D81 -1.09645 0.00088 -0.00515 0.00000 -0.00436 -1.10080 D82 3.09322 0.00074 -0.00369 0.00000 -0.00254 3.09068 D83 3.05136 0.00069 0.00142 0.00000 0.00083 3.05219 D84 0.96552 -0.00011 0.00569 0.00000 0.00542 0.97094 D85 -1.12800 -0.00025 0.00715 0.00000 0.00723 -1.12077 D86 -0.29433 -0.00179 -0.10519 0.00000 -0.10679 -0.40112 D87 2.89949 0.00022 -0.12190 0.00000 -0.12302 2.77647 D88 -2.40463 -0.00206 -0.09749 0.00000 -0.09950 -2.50413 D89 0.78919 -0.00005 -0.11420 0.00000 -0.11573 0.67346 D90 1.82495 -0.00201 -0.10846 0.00000 -0.10906 1.71590 D91 -1.26441 -0.00001 -0.12516 0.00000 -0.12529 -1.38970 D92 2.34308 0.00005 -0.02379 0.00000 -0.02317 2.31991 D93 -1.63040 0.00015 -0.02091 0.00000 -0.02053 -1.65093 D94 0.19505 -0.00068 -0.03014 0.00000 -0.03014 0.16490 D95 2.50475 -0.00058 -0.02726 0.00000 -0.02750 2.47725 D96 -1.86482 -0.00032 -0.03079 0.00000 -0.03043 -1.89525 D97 0.44488 -0.00022 -0.02790 0.00000 -0.02779 0.41709 D98 -1.01641 0.00012 0.00889 0.00000 0.00867 -1.00774 D99 -3.10527 0.00017 0.01073 0.00000 0.01057 -3.09470 D100 1.15136 0.00001 0.00850 0.00000 0.00842 1.15978 D101 2.96028 0.00002 0.00607 0.00000 0.00603 2.96631 D102 0.87142 0.00007 0.00791 0.00000 0.00792 0.87934 D103 -1.15513 -0.00008 0.00568 0.00000 0.00578 -1.14935 D104 2.95916 0.00000 0.00615 0.00000 0.00619 2.96535 D105 -1.21282 -0.00006 0.00593 0.00000 0.00596 -1.20686 D106 0.89245 0.00004 0.00697 0.00000 0.00700 0.89945 D107 -0.99073 0.00006 0.00795 0.00000 0.00792 -0.98281 D108 1.12047 0.00001 0.00773 0.00000 0.00770 1.12817 D109 -3.05744 0.00010 0.00877 0.00000 0.00873 -3.04871 D110 0.65690 -0.00007 0.03469 0.00000 0.03468 0.69158 D111 -1.47105 -0.00013 0.03599 0.00000 0.03603 -1.43502 D112 2.76440 -0.00003 0.04020 0.00000 0.04032 2.80472 D113 2.72557 0.00008 0.03527 0.00000 0.03524 2.76080 D114 0.59761 0.00002 0.03657 0.00000 0.03659 0.63420 D115 -1.45012 0.00012 0.04078 0.00000 0.04088 -1.40924 D116 -1.53023 -0.00005 0.03343 0.00000 0.03332 -1.49692 D117 2.62500 -0.00010 0.03472 0.00000 0.03467 2.65967 D118 0.57727 0.00000 0.03893 0.00000 0.03896 0.61623 D119 -0.01109 0.00275 -0.02779 0.00000 -0.02944 -0.04054 D120 -3.10038 0.00285 -0.01018 0.00000 -0.01036 -3.11073 D121 3.07704 0.00073 -0.01061 0.00000 -0.01268 3.06436 D122 -0.01224 0.00083 0.00700 0.00000 0.00640 -0.00584 D123 0.01156 -0.00114 0.21107 0.00000 0.21245 0.22401 D124 -2.11491 0.00036 0.22524 0.00000 0.22582 -1.88908 D125 2.15926 0.00639 0.22331 0.00000 0.22476 2.38402 D126 3.10388 -0.00130 0.19431 0.00000 0.19431 -2.98500 D127 0.97740 0.00019 0.20848 0.00000 0.20769 1.18509 D128 -1.03162 0.00622 0.20654 0.00000 0.20663 -0.82499 D129 0.29027 -0.00101 -0.23686 0.00000 -0.23613 0.05414 D130 -1.95274 0.00019 -0.22246 0.00000 -0.22251 -2.17524 D131 2.30417 -0.00127 -0.21062 0.00000 -0.20821 2.09596 D132 2.43257 -0.00161 -0.24779 0.00000 -0.24707 2.18550 D133 0.18957 -0.00040 -0.23340 0.00000 -0.23345 -0.04388 D134 -1.83671 -0.00187 -0.22155 0.00000 -0.21915 -2.05586 D135 -1.81513 -0.00161 -0.25105 0.00000 -0.25126 -2.06639 D136 2.22506 -0.00041 -0.23666 0.00000 -0.23764 1.98742 D137 0.19878 -0.00187 -0.22481 0.00000 -0.22334 -0.02456 D138 2.60970 -0.00381 0.06540 0.00000 0.06226 2.67197 D139 -1.47792 -0.00257 0.07998 0.00000 0.08283 -1.39509 D140 0.56866 -0.00096 0.06850 0.00000 0.06879 0.63745 D141 0.64535 -0.00144 -0.09106 0.00000 -0.08985 0.55549 D142 -1.47639 -0.00330 -0.10872 0.00000 -0.11281 -1.58920 D143 2.73313 -0.00199 -0.09250 0.00000 -0.09283 2.64030 D144 -0.13207 0.00320 0.02994 0.00000 0.02995 -0.10212 D145 2.98325 0.00588 0.04158 0.00000 0.04157 3.02482 D146 -1.35474 -0.00157 0.12595 0.00000 0.12593 -1.22881 D147 0.69337 -0.00068 0.13079 0.00000 0.13081 0.82418 D148 2.84358 -0.00179 0.11596 0.00000 0.11595 2.95953 D149 1.75981 0.00121 0.13795 0.00000 0.13794 1.89775 D150 -2.47527 0.00209 0.14279 0.00000 0.14281 -2.33245 D151 -0.32505 0.00099 0.12796 0.00000 0.12796 -0.19710 D152 0.05591 -0.00015 0.00159 0.00000 0.00160 0.05751 D153 -3.09986 0.00037 0.01100 0.00000 0.01099 -3.08887 D154 -3.08369 -0.00032 0.05304 0.00000 0.05303 -3.03066 D155 -0.97013 -0.00028 0.05957 0.00000 0.05956 -0.91057 D156 1.09363 -0.00008 0.06044 0.00000 0.06044 1.15407 D157 0.04321 0.00023 0.06277 0.00000 0.06278 0.10599 D158 2.15677 0.00026 0.06931 0.00000 0.06930 2.22607 D159 -2.06265 0.00046 0.07018 0.00000 0.07019 -1.99247 Item Value Threshold Converged? Maximum Force 0.008898 0.000450 NO RMS Force 0.001374 0.000300 NO Maximum Displacement 1.551442 0.001800 NO RMS Displacement 0.233393 0.001200 NO Predicted change in Energy=-2.570228D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015503 0.273663 -0.072762 2 6 0 -0.048913 0.200812 1.439475 3 6 0 1.076466 0.207803 2.280099 4 6 0 0.928589 0.303352 3.668555 5 6 0 -0.331789 0.451449 4.257104 6 6 0 -1.440314 0.459184 3.421120 7 6 0 -1.286663 0.263259 2.058567 8 6 0 -2.664197 0.263625 1.425239 9 6 0 -2.535929 0.846424 0.011312 10 6 0 -1.410607 0.018612 -0.690440 11 1 0 -1.389548 0.331369 -1.748579 12 7 0 -1.699294 -1.430720 -0.594450 13 6 0 -3.019809 -1.782289 -0.087817 14 6 0 -3.246733 -1.181630 1.309870 15 1 0 -2.788847 -1.818710 2.071996 16 1 0 -4.325509 -1.160211 1.510314 17 1 0 -3.072719 -2.875220 -0.026653 18 1 0 -3.834068 -1.478328 -0.776405 19 6 0 -1.339486 -2.155622 -1.800469 20 1 0 -1.401635 -3.234130 -1.618174 21 1 0 -1.987278 -1.916582 -2.667745 22 1 0 -0.306593 -1.924633 -2.082540 23 6 0 -2.291099 2.327592 0.023564 24 6 0 -2.629354 3.107685 1.052472 25 6 0 -3.332134 2.645329 2.298336 26 6 0 -3.405456 1.087952 2.512436 27 1 0 -4.447298 0.792406 2.639321 28 8 0 -2.744124 0.718329 3.760066 29 1 0 -4.362648 3.018792 2.288425 30 8 0 -2.662593 3.282866 3.405934 31 6 0 -3.406553 3.487801 4.527053 32 8 0 -4.593105 3.262542 4.598923 33 6 0 -2.533489 4.007137 5.642353 34 1 0 -1.876241 3.195371 5.974290 35 1 0 -1.894706 4.821236 5.288461 36 1 0 -3.156811 4.342657 6.471986 37 1 0 -2.460337 4.181921 1.009621 38 1 0 -1.847803 2.772898 -0.866410 39 1 0 -3.460964 0.667218 -0.555664 40 8 0 -0.431278 0.694562 5.628159 41 6 0 -1.088432 -0.242021 6.394149 42 8 0 -1.526065 -1.274917 5.957750 43 6 0 -1.158905 0.226184 7.826498 44 1 0 -1.578246 -0.567716 8.444891 45 1 0 -0.163331 0.502168 8.187658 46 1 0 -1.791625 1.117614 7.894590 47 1 0 1.800183 0.309663 4.316038 48 1 0 2.076225 0.154861 1.856475 49 1 0 0.342474 1.270384 -0.371354 50 1 0 0.696010 -0.448443 -0.490926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514360 0.000000 3 C 2.594742 1.404697 0.000000 4 C 3.858710 2.436149 1.399574 0.000000 5 C 4.345041 2.842863 2.439486 1.398883 0.000000 6 C 3.777793 2.435091 2.774761 2.386883 1.388437 7 C 2.481637 1.385352 2.374138 2.738797 2.404322 8 C 3.042974 2.616078 3.837507 4.235819 3.673536 9 C 2.586054 2.939680 4.313309 5.066877 4.800103 10 C 1.546898 2.534550 3.878843 4.955174 5.082261 11 H 2.167877 3.460930 4.725117 5.892358 6.099303 12 N 2.451985 3.085855 4.318869 5.299621 5.380539 13 C 3.640470 3.884782 5.132929 5.835244 5.576143 14 C 3.803998 3.486259 4.643481 5.020148 4.455338 15 H 4.082824 3.462050 4.369291 4.568531 3.995679 16 H 4.810227 4.488505 5.625421 5.865626 5.108043 17 H 4.389096 4.555756 5.660555 6.306216 6.077006 18 H 4.259815 4.696492 6.024831 6.753884 6.428546 19 C 3.261798 4.208990 5.298456 6.411001 6.671316 20 H 4.076061 4.793527 5.760592 6.774454 7.017617 21 H 3.926704 5.010975 6.195215 7.319773 7.503448 22 H 2.992732 4.121711 5.049035 6.290046 6.770338 23 C 3.066959 3.399323 4.574488 5.267816 5.028087 24 C 4.016223 3.906195 4.863073 5.231360 4.754373 25 C 4.716667 4.182445 5.037620 5.051348 4.201423 26 C 4.340288 3.633820 4.573430 4.553697 3.591160 27 H 5.221619 4.597326 5.566216 5.495330 4.435187 28 O 4.725852 3.594041 4.128904 3.697215 2.477424 29 H 5.657615 5.222072 6.122555 6.105371 5.168633 30 O 5.306950 4.494146 4.970320 4.673657 3.764846 31 C 6.556539 5.622383 5.992049 5.447127 4.329722 32 O 7.191140 6.325029 6.844882 6.333364 5.116435 33 C 7.276099 6.190752 6.226673 5.440577 4.405601 34 H 6.968900 5.733329 5.593844 4.641903 3.586527 35 H 7.276987 6.290466 6.257944 5.568336 4.754098 36 H 8.322155 7.220809 7.251867 6.392629 5.294144 37 H 4.735319 4.674288 5.469616 5.796382 5.384541 38 H 3.198965 3.894707 5.003157 5.862842 5.825617 39 H 3.501326 3.979976 5.370371 6.102835 5.744652 40 O 5.731538 4.234981 3.704016 2.417091 1.395993 41 C 6.575565 5.081879 4.670603 3.434337 2.370733 42 O 6.406791 4.977405 4.743073 3.708999 2.701635 43 C 7.981725 6.482807 5.979947 4.653179 3.670891 44 H 8.700603 7.211473 6.756743 5.464098 4.486637 45 H 8.264902 6.755877 6.043426 4.653397 3.934489 46 H 8.206435 6.748784 6.369946 5.091361 3.975702 47 H 4.749693 3.421348 2.163144 1.085795 2.137494 48 H 2.848051 2.166151 1.087097 2.150059 3.413139 49 H 1.100344 2.139222 2.949241 4.195182 4.748464 50 H 1.096608 2.168615 2.872975 4.233270 4.940644 6 7 8 9 10 6 C 0.000000 7 C 1.385116 0.000000 8 C 2.349399 1.516148 0.000000 9 C 3.602377 2.468198 1.534698 0.000000 10 C 4.135203 2.762653 2.471359 1.563355 0.000000 11 H 5.171527 3.809144 3.420883 2.162565 1.103593 12 N 4.445628 3.174638 2.807309 2.500458 1.480918 13 C 4.453273 3.434388 2.569350 2.674714 2.489162 14 C 3.226887 2.547573 1.562504 2.510876 2.968700 15 H 2.971107 2.567359 2.184022 3.378362 3.592541 16 H 3.820729 3.400211 2.189635 3.078342 3.837916 17 H 5.066571 4.169915 3.482417 3.760349 3.402572 18 H 5.206076 4.190401 3.041419 2.776713 2.849804 19 C 5.840579 4.554770 4.244150 3.704903 2.442236 20 H 6.247923 5.075763 4.805279 4.537925 3.382470 21 H 6.558788 5.251723 4.686581 3.887488 2.826174 22 H 6.103947 4.784995 4.759336 4.127094 2.633057 23 C 3.969656 3.067832 2.522668 1.501316 2.572247 24 C 3.746848 3.302393 2.868597 2.491193 3.750394 25 C 3.101428 3.148920 2.623157 3.016700 4.418675 26 C 2.254515 2.318490 1.552732 2.658954 3.921903 27 H 3.124772 3.256821 2.221048 3.250028 4.572478 28 O 1.371846 2.286128 2.380034 3.756716 4.698391 29 H 4.046557 4.136118 3.349742 3.638863 5.156477 30 O 3.076911 3.581425 3.610952 4.180401 5.385453 31 C 3.776468 4.580942 4.535158 5.303468 6.575812 32 O 4.380198 5.136308 4.773517 5.578152 6.973431 33 C 4.326301 5.330545 5.640480 6.457456 7.567923 34 H 3.767683 4.927248 5.468993 6.442814 7.397786 35 H 4.766648 5.619349 6.023987 6.637666 7.684192 36 H 5.228338 6.294220 6.507751 7.372208 8.546750 37 H 4.551323 4.222997 3.945547 3.482509 4.617930 38 H 4.888991 3.894696 3.494940 2.226031 2.794315 39 H 4.465548 3.424174 2.172948 1.099666 2.154720 40 O 2.438151 3.695903 4.778721 6.000133 6.429672 41 C 3.074803 4.369425 5.237250 6.634800 7.096698 42 O 3.073915 4.198444 4.919971 6.393751 6.773845 43 C 4.420502 5.769465 6.575973 7.959776 8.523184 44 H 5.129505 6.446757 7.151638 8.604778 9.155662 45 H 4.934817 6.235760 7.213982 8.520585 8.978315 46 H 4.535293 5.919804 6.583554 7.922980 8.663470 47 H 3.365123 3.824520 5.318791 6.133568 5.954721 48 H 3.860929 3.370699 4.761240 5.015462 4.320108 49 H 4.268400 3.094011 3.644363 2.934515 2.177622 50 H 4.548821 3.307178 3.933157 3.517721 2.166975 11 12 13 14 15 11 H 0.000000 12 N 2.129064 0.000000 13 C 3.143792 1.457408 0.000000 14 C 3.884895 2.466384 1.538120 0.000000 15 H 4.601920 2.906474 2.172432 1.093786 0.000000 16 H 4.633040 3.376420 2.155425 1.097449 1.763643 17 H 4.010026 2.072504 1.095920 2.164445 2.366670 18 H 3.193086 2.143043 1.108857 2.187586 3.053151 19 C 2.488035 1.452387 2.428176 3.776302 4.148511 20 H 3.567903 2.094970 2.658631 4.023752 4.188689 21 H 2.501086 2.148848 2.782118 4.236484 4.808038 22 H 2.524651 2.097135 3.370566 4.550266 4.840761 23 C 2.817479 3.854489 4.175469 3.857778 4.651413 24 C 4.134118 4.916755 5.036323 4.341155 5.033313 25 C 5.050304 5.258189 5.039352 3.953476 4.502670 26 C 4.774154 4.348268 3.892084 2.573395 3.003811 27 H 5.368059 4.790730 4.012987 2.665636 3.144876 28 O 5.685928 4.967081 4.597314 3.141007 3.047647 29 H 5.688494 5.933176 5.522691 4.454927 5.091672 30 O 6.074618 6.256909 6.163578 4.966531 5.274601 31 C 7.308551 7.303176 7.015728 5.672689 5.879450 32 O 7.690600 7.574429 7.063364 5.690453 5.954816 33 C 8.333411 8.316482 8.160196 6.797237 6.837628 34 H 8.251187 8.036192 7.926789 6.541652 6.418860 35 H 8.362656 8.586838 8.589340 7.327453 7.431960 36 H 9.316187 9.240712 8.975787 7.561301 7.580090 37 H 4.856027 5.886762 6.090088 5.429203 6.102797 38 H 2.636150 4.215024 4.767550 4.725621 5.531967 39 H 2.413835 2.739768 2.532505 2.635213 3.679154 40 O 7.447580 6.696682 6.745937 5.485847 4.951865 41 C 8.168443 7.115242 6.936752 5.602770 4.904933 42 O 7.873137 6.556341 6.248006 4.957035 4.121822 43 C 9.578431 8.599402 8.374563 6.986230 6.320807 44 H 10.234783 9.081250 8.738443 7.353181 6.606386 45 H 10.013070 9.122535 9.047745 7.723116 7.048484 46 H 9.683519 8.863765 8.581183 7.124774 6.596898 47 H 6.852331 6.275999 6.855839 6.060723 5.533976 48 H 5.003914 4.772383 5.788124 5.515331 5.254556 49 H 2.403829 3.393309 4.550181 4.660611 5.031663 50 H 2.557216 2.590958 3.968495 4.396095 4.537668 16 17 18 19 20 16 H 0.000000 17 H 2.621642 0.000000 18 H 2.360466 1.758717 0.000000 19 C 4.568202 2.582314 2.780355 0.000000 20 H 4.757900 2.335439 3.115789 1.095570 0.000000 21 H 4.847226 3.012065 2.679527 1.108576 1.783398 22 H 5.444688 3.575156 3.787909 1.095347 1.769049 23 C 4.302792 5.261436 4.183985 4.932734 5.866787 24 C 4.615355 6.095592 5.082090 6.124167 6.989868 25 C 4.011223 5.995777 5.168222 6.619666 7.323517 26 C 2.627734 4.718519 4.193564 5.778421 6.305365 27 H 2.258806 4.737971 4.147224 6.169368 6.604189 28 O 3.330327 5.230757 5.156826 6.414994 6.808059 29 H 4.250988 6.462421 5.467784 7.254869 7.945322 30 O 5.108777 7.062074 6.444632 7.644240 8.324837 31 C 5.616868 7.831713 7.278178 8.726885 9.325656 32 O 5.401098 7.834517 7.207367 8.994151 9.541725 33 C 6.854674 8.932818 8.542967 9.736572 10.316602 34 H 6.700529 8.619453 8.440879 9.453471 9.960384 35 H 7.480702 9.427279 8.957021 9.961814 10.622318 36 H 7.501040 9.712731 9.321036 10.675383 11.222256 37 H 5.680487 7.159058 6.092244 7.022632 7.938763 38 H 5.220842 5.840107 4.693216 5.041940 6.070305 39 H 2.890537 3.602701 2.188904 3.744146 4.537650 40 O 5.963377 7.190095 7.570923 8.008302 8.299732 41 C 5.930732 7.217884 7.777134 8.418828 8.558512 42 O 5.256399 6.384841 7.121593 7.810276 7.826149 43 C 7.200253 8.657562 9.169067 9.918876 10.061536 44 H 7.482436 8.906463 9.536783 10.370431 10.411830 45 H 8.042023 9.345919 9.886915 10.402397 10.566345 46 H 7.236576 8.962702 9.278827 10.242689 10.468163 47 H 6.896138 7.262756 7.802222 7.303890 7.617413 48 H 6.544574 6.264120 6.673150 5.511683 5.971093 49 H 5.589144 5.382230 5.016272 4.075398 4.988699 50 H 5.452269 4.506453 4.654435 2.961858 3.664813 21 22 23 24 25 21 H 0.000000 22 H 1.779671 0.000000 23 C 5.034726 5.143476 0.000000 24 C 6.284547 6.367710 1.334770 0.000000 25 C 6.876164 7.016446 2.521765 1.503280 0.000000 26 C 6.154082 6.308123 2.995493 2.610201 1.573734 27 H 6.446337 6.842785 3.721313 3.344178 2.189334 28 O 6.988013 6.860237 4.093459 3.612930 2.489124 29 H 7.386739 7.745602 3.146214 2.130678 1.096144 30 O 8.023708 7.924148 3.534258 2.360207 1.442744 31 C 9.109710 9.087954 4.782440 3.580676 2.383794 32 O 9.296135 9.482769 5.206465 4.056799 2.695126 33 C 10.219908 9.990942 5.869447 4.678163 3.697946 34 H 10.041373 9.674231 6.027958 4.979876 3.991843 35 H 10.426312 10.117337 5.839052 4.628128 3.967571 36 H 11.139145 10.981010 6.811174 5.583413 4.508992 37 H 7.137124 7.175658 2.107009 1.088295 2.186762 38 H 5.025484 5.091276 1.089432 2.098812 3.497875 39 H 3.648103 4.358794 2.112092 3.038677 3.474887 40 O 8.835227 8.144360 6.126761 5.620642 4.827855 41 C 9.259050 8.677368 6.973784 6.490646 5.490598 42 O 8.661617 8.158155 6.984118 6.669798 5.658757 43 C 10.742754 10.175533 8.159874 7.506843 6.413717 44 H 11.201670 10.690422 8.933628 8.322335 7.154014 45 H 11.270177 10.553997 8.632032 7.986292 7.022717 46 H 10.991248 10.535830 7.979133 7.174730 6.002094 47 H 8.250712 7.097351 6.263861 6.172567 5.988918 48 H 6.424290 5.051530 5.210934 5.613204 5.970596 49 H 4.567045 3.682061 2.865197 3.772892 4.745573 50 H 3.754199 2.391147 4.110218 5.107462 5.794597 26 27 28 29 30 26 C 0.000000 27 H 1.090359 0.000000 28 O 1.459645 2.040186 0.000000 29 H 2.166689 2.255458 3.174504 0.000000 30 O 2.483512 3.158363 2.590156 2.051523 0.000000 31 C 3.133362 3.451353 2.949078 2.479020 1.361022 32 O 3.239256 3.156402 3.255063 2.334722 2.269474 33 C 4.367876 4.797432 3.795211 3.946071 2.354316 34 H 4.331760 4.848360 3.433911 4.449607 2.687463 35 H 4.891430 5.455744 4.459972 4.282495 2.549538 36 H 5.131566 5.381353 4.545390 4.550697 3.281476 37 H 3.567120 4.253557 4.431924 2.570407 2.567396 38 H 4.084351 4.792690 5.140907 4.042015 4.379141 39 H 3.097311 3.346111 4.375158 3.798918 4.813863 40 O 4.325300 5.007109 2.973145 5.657874 4.076319 41 C 4.712231 5.143029 3.256068 6.181453 4.881828 42 O 4.580988 4.880512 3.207259 6.320292 5.345732 43 C 5.833429 6.167733 4.392151 6.980894 5.580840 44 H 6.424481 6.617101 4.996075 7.649706 6.433808 45 H 6.562214 7.015743 5.129403 7.666068 6.069883 46 H 5.618978 5.897135 4.261569 6.453969 5.059144 47 H 5.563936 6.486558 4.596394 7.030724 5.439173 48 H 5.599087 6.601187 5.213149 7.060295 5.885715 49 H 4.732494 5.677547 5.186568 5.680627 5.229572 50 H 5.310623 6.147501 5.591674 6.733241 6.355188 31 32 33 34 35 31 C 0.000000 32 O 1.209881 0.000000 33 C 1.508591 2.425940 0.000000 34 H 2.126469 3.045898 1.095956 0.000000 35 H 2.154872 3.191606 1.093637 1.764692 0.000000 36 H 2.139139 2.595756 1.090594 1.789924 1.795182 37 H 3.708025 4.275166 4.636605 5.095330 4.363157 38 H 5.659525 6.135658 6.660143 6.853792 6.486935 39 H 5.813146 5.881091 7.101457 7.179360 7.339130 40 O 4.226924 4.997465 3.923346 2.908912 4.391634 41 C 4.771929 5.271388 4.550684 3.551421 5.244920 42 O 5.316636 5.642844 5.386508 4.484014 6.143853 43 C 5.155232 5.606286 4.577726 3.572299 5.300711 44 H 5.927848 6.209003 5.449402 4.511485 6.253319 45 H 5.729967 6.334159 4.937715 3.884121 5.482458 46 H 4.423357 4.828087 3.737950 2.830510 4.529828 47 H 6.103703 7.047954 5.849028 4.959153 5.912030 48 H 6.949917 7.852304 7.100871 6.467078 7.022954 49 H 6.554887 7.282328 7.205946 6.992530 7.046065 50 H 7.583216 8.225127 8.240083 7.854481 8.239093 36 37 38 39 40 36 H 0.000000 37 H 5.508933 0.000000 38 H 7.617723 2.424878 0.000000 39 H 7.936576 3.975488 2.670719 0.000000 40 O 4.631325 6.132670 6.964585 6.886176 0.000000 41 C 5.030260 7.102571 7.898234 7.399698 1.376873 42 O 5.872045 7.425222 7.940874 7.066844 2.277288 43 C 4.771969 7.988203 9.084436 8.703714 2.362523 44 H 5.522317 8.866813 9.896094 9.277914 3.292850 45 H 5.162733 8.386955 9.485241 9.345978 2.580667 46 H 3.780005 7.565709 8.916179 8.625332 2.676981 47 H 6.744253 6.639187 6.799493 7.179206 2.617102 48 H 8.137890 6.124930 5.446670 6.061467 4.561190 49 H 8.277389 4.270818 2.701841 3.855375 6.076547 50 H 9.288758 5.801245 4.121773 4.304570 6.326171 41 42 43 44 45 41 C 0.000000 42 O 1.203679 0.000000 43 C 1.508577 2.424939 0.000000 44 H 2.133433 2.586257 1.090199 0.000000 45 H 2.150884 3.160311 1.094427 1.792430 0.000000 46 H 2.143457 3.089673 1.095272 1.785693 1.765221 47 H 3.600972 4.033613 4.592003 5.406570 4.345329 48 H 5.546446 5.642802 6.790606 7.568652 6.724590 49 H 7.078623 7.073016 8.399361 9.208363 8.608291 50 H 7.115554 6.870669 8.548413 9.221458 8.772682 46 47 48 49 50 46 H 0.000000 47 H 5.134190 0.000000 48 H 7.235053 2.479842 0.000000 49 H 8.538358 5.001955 3.035376 0.000000 50 H 8.885817 4.990073 2.789133 1.758878 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.762882 -0.658021 1.654337 2 6 0 1.365933 -1.134763 1.315900 3 6 0 0.618213 -2.060339 2.062490 4 6 0 -0.724360 -2.306949 1.753478 5 6 0 -1.377243 -1.603822 0.735523 6 6 0 -0.638236 -0.678989 0.010051 7 6 0 0.714441 -0.517538 0.260537 8 6 0 1.255020 0.506026 -0.718645 9 6 0 2.389564 1.272496 -0.025369 10 6 0 3.375115 0.183198 0.509604 11 1 0 4.263277 0.711329 0.897114 12 7 0 3.767531 -0.738686 -0.580927 13 6 0 3.359515 -0.343620 -1.923121 14 6 0 1.833019 -0.172210 -2.002129 15 1 0 1.352276 -1.144076 -2.146110 16 1 0 1.595003 0.440803 -2.880741 17 1 0 3.672456 -1.135717 -2.612823 18 1 0 3.870691 0.577619 -2.268924 19 6 0 5.161561 -1.138749 -0.503107 20 1 0 5.355443 -1.950097 -1.213317 21 1 0 5.869255 -0.314248 -0.722903 22 1 0 5.388423 -1.513711 0.500747 23 6 0 1.882899 2.212803 1.029649 24 6 0 0.637271 2.692400 1.032641 25 6 0 -0.403057 2.413400 -0.016038 26 6 0 -0.076289 1.246223 -1.019810 27 1 0 -0.135735 1.624491 -2.040722 28 8 0 -1.096219 0.205648 -0.933152 29 1 0 -0.561563 3.318462 -0.613759 30 8 0 -1.634373 2.151945 0.688954 31 6 0 -2.786561 2.426867 0.018683 32 8 0 -2.823977 2.961112 -1.066211 33 6 0 -3.976822 1.952190 0.814802 34 1 0 -3.986107 0.856328 0.803773 35 1 0 -3.896727 2.268133 1.858740 36 1 0 -4.894972 2.335547 0.368223 37 1 0 0.318067 3.394735 1.800247 38 1 0 2.584539 2.532681 1.799223 39 1 0 2.946816 1.868974 -0.762220 40 8 0 -2.751858 -1.765884 0.553965 41 6 0 -3.178022 -2.281827 -0.649350 42 8 0 -2.433308 -2.649836 -1.520449 43 6 0 -4.685781 -2.313434 -0.687665 44 1 0 -5.012577 -2.825448 -1.592971 45 1 0 -5.079915 -2.821069 0.198188 46 1 0 -5.078433 -1.290979 -0.682055 47 1 0 -1.300413 -3.022090 2.332862 48 1 0 1.073499 -2.583137 2.899853 49 1 0 2.717749 -0.052806 2.572178 50 1 0 3.429753 -1.500841 1.872252 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3085137 0.1694720 0.1371719 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2713.1337539391 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 2.94D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999334 0.034659 0.001618 0.011341 Ang= 4.18 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998905 -0.043406 -0.002222 -0.017302 Ang= -5.36 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1244.93629106 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 0.000074503 0.000284476 0.000155195 2 6 -0.001023708 -0.000086620 0.000330811 3 6 0.000215930 0.000122753 0.001129527 4 6 0.000113082 -0.000059535 -0.001079132 5 6 -0.000503981 -0.000062765 -0.000460330 6 6 0.000399559 -0.000086791 0.000896510 7 6 0.000254358 -0.000312190 -0.000572142 8 6 0.000281687 -0.000060134 0.000698356 9 6 0.000593920 -0.000625291 -0.001111834 10 6 -0.001086403 0.000459149 0.000368802 11 1 0.000142081 -0.000018668 0.000021234 12 7 0.000144251 -0.000367683 -0.000465432 13 6 0.000453537 0.000301612 0.000344207 14 6 -0.000142415 -0.000121216 -0.000346796 15 1 0.000023304 0.000001576 0.000071490 16 1 0.000019484 -0.000172345 -0.000052924 17 1 -0.000102653 -0.000076386 0.000121351 18 1 -0.000176003 0.000035461 -0.000111313 19 6 -0.000173343 0.000286367 0.000293538 20 1 0.000010924 -0.000059460 -0.000006584 21 1 -0.000080727 -0.000003893 -0.000069277 22 1 0.000127781 -0.000054788 0.000002229 23 6 -0.000112851 0.000190299 0.000618735 24 6 -0.000266418 0.000664048 -0.000402433 25 6 -0.000249505 -0.001197590 0.000657015 26 6 0.000173674 -0.000069787 -0.000825801 27 1 0.000047319 -0.000073560 -0.000080797 28 8 0.000379431 0.000262109 0.000238033 29 1 0.000027113 0.000205211 0.000206203 30 8 -0.000621251 0.001537519 0.000717327 31 6 0.001546474 -0.000961395 -0.001305160 32 8 -0.000606097 -0.000028889 -0.000105649 33 6 -0.000099884 -0.000292342 -0.000175857 34 1 0.000246536 0.000119025 -0.000036884 35 1 -0.000014604 0.000182843 0.000058196 36 1 -0.000044157 0.000022644 0.000066523 37 1 0.000239302 -0.000094753 -0.000277811 38 1 0.000182900 0.000166123 0.000196022 39 1 -0.000293518 0.000149650 0.000098969 40 8 -0.000204329 0.000489782 0.000096040 41 6 0.000510513 -0.000602712 0.000016819 42 8 -0.000329696 0.000105479 0.000088258 43 6 0.000179890 0.000125497 -0.000186517 44 1 -0.000099850 0.000035821 0.000105714 45 1 -0.000022563 -0.000053080 0.000010842 46 1 -0.000254901 -0.000074985 0.000130071 47 1 0.000029905 -0.000006927 0.000087355 48 1 -0.000027029 -0.000080624 -0.000113747 49 1 0.000192663 0.000023906 -0.000041676 50 1 -0.000074232 -0.000066940 0.000002723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001546474 RMS 0.000414893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001939565 RMS 0.000221215 Search for a local minimum. Step number 24 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 22 24 ITU= 0 -1 1 0 -1 1 1 1 1 0 1 0 -1 1 1 1 0 1 1 -1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.00344 0.00528 0.00589 0.00722 Eigenvalues --- 0.00836 0.00937 0.01025 0.01102 0.01278 Eigenvalues --- 0.01348 0.01551 0.01775 0.01803 0.01880 Eigenvalues --- 0.02228 0.02290 0.02552 0.02621 0.02738 Eigenvalues --- 0.02793 0.02822 0.02840 0.02963 0.03092 Eigenvalues --- 0.03563 0.03686 0.03734 0.03983 0.04215 Eigenvalues --- 0.04491 0.04608 0.04824 0.04865 0.05006 Eigenvalues --- 0.05102 0.05273 0.05542 0.05715 0.05773 Eigenvalues --- 0.06247 0.06601 0.07107 0.07203 0.07266 Eigenvalues --- 0.07328 0.07353 0.07426 0.07535 0.07546 Eigenvalues --- 0.08242 0.08420 0.08819 0.08971 0.09204 Eigenvalues --- 0.09262 0.09346 0.10055 0.10900 0.12364 Eigenvalues --- 0.14822 0.15454 0.15708 0.15891 0.15962 Eigenvalues --- 0.15994 0.15999 0.16003 0.16010 0.16018 Eigenvalues --- 0.16033 0.16051 0.16081 0.16640 0.16734 Eigenvalues --- 0.16814 0.17329 0.18853 0.19778 0.20979 Eigenvalues --- 0.21512 0.22513 0.23997 0.24233 0.24401 Eigenvalues --- 0.24681 0.24841 0.25050 0.25214 0.25260 Eigenvalues --- 0.25628 0.26224 0.26530 0.26920 0.27410 Eigenvalues --- 0.28040 0.28955 0.29917 0.30533 0.30748 Eigenvalues --- 0.30902 0.31021 0.31613 0.31764 0.31848 Eigenvalues --- 0.31918 0.31978 0.31985 0.32041 0.32050 Eigenvalues --- 0.32070 0.32084 0.32098 0.32116 0.32130 Eigenvalues --- 0.32161 0.32190 0.32204 0.32230 0.32235 Eigenvalues --- 0.32620 0.33258 0.33275 0.33358 0.33504 Eigenvalues --- 0.34329 0.35894 0.36453 0.37564 0.39293 Eigenvalues --- 0.44056 0.45969 0.46565 0.50217 0.51118 Eigenvalues --- 0.51866 0.53959 0.54125 0.55127 0.55507 Eigenvalues --- 0.58095 0.61318 0.99642 1.00459 RFO step: Lambda=-2.10523267D-04 EMin= 6.34675111D-04 Quartic linear search produced a step of -0.07026. Iteration 1 RMS(Cart)= 0.02358894 RMS(Int)= 0.00046291 Iteration 2 RMS(Cart)= 0.00061755 RMS(Int)= 0.00005663 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00005663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86173 0.00013 0.00002 -0.00011 -0.00014 2.86159 R2 2.92321 0.00025 0.00009 0.00192 0.00198 2.92520 R3 2.07935 0.00010 0.00001 0.00045 0.00045 2.07980 R4 2.07229 -0.00001 0.00000 0.00004 0.00004 2.07233 R5 2.65449 0.00035 0.00007 0.00093 0.00100 2.65549 R6 2.61794 -0.00087 0.00002 -0.00209 -0.00204 2.61589 R7 2.64481 -0.00079 -0.00020 -0.00214 -0.00237 2.64244 R8 2.05432 0.00002 0.00000 0.00015 0.00015 2.05447 R9 2.64351 0.00015 -0.00002 0.00044 0.00039 2.64389 R10 2.05185 0.00008 0.00001 0.00029 0.00030 2.05216 R11 2.62377 -0.00077 0.00005 -0.00191 -0.00186 2.62190 R12 2.63804 0.00028 -0.00010 0.00133 0.00123 2.63928 R13 2.61749 0.00024 0.00005 0.00094 0.00096 2.61845 R14 2.59241 -0.00050 -0.00053 -0.00016 -0.00079 2.59162 R15 2.86510 -0.00016 0.00001 -0.00148 -0.00138 2.86373 R16 2.90016 0.00036 0.00080 0.00063 0.00150 2.90166 R17 2.95271 0.00016 0.00011 0.00097 0.00108 2.95378 R18 2.93424 -0.00041 0.00048 -0.00143 -0.00077 2.93347 R19 2.95431 -0.00072 -0.00037 -0.00303 -0.00343 2.95089 R20 2.83708 0.00040 0.00039 -0.00114 -0.00082 2.83625 R21 2.07807 0.00017 0.00000 0.00071 0.00071 2.07878 R22 2.08549 -0.00002 -0.00004 -0.00020 -0.00024 2.08525 R23 2.79853 0.00008 0.00004 0.00062 0.00065 2.79918 R24 2.75410 -0.00018 -0.00014 0.00012 0.00000 2.75410 R25 2.74461 -0.00029 -0.00006 -0.00101 -0.00107 2.74354 R26 2.90663 -0.00030 -0.00029 -0.00078 -0.00107 2.90555 R27 2.07099 0.00009 0.00003 0.00039 0.00042 2.07141 R28 2.09544 0.00020 0.00004 0.00038 0.00042 2.09586 R29 2.06696 0.00006 0.00005 0.00025 0.00030 2.06726 R30 2.07388 -0.00003 -0.00004 -0.00012 -0.00016 2.07372 R31 2.07033 0.00006 0.00002 0.00025 0.00027 2.07059 R32 2.09491 0.00010 0.00002 0.00030 0.00032 2.09522 R33 2.06991 0.00011 0.00003 0.00029 0.00032 2.07023 R34 2.52235 -0.00045 -0.00006 -0.00107 -0.00121 2.52114 R35 2.05873 -0.00002 -0.00005 0.00021 0.00015 2.05888 R36 2.84079 0.00020 0.00011 0.00020 0.00030 2.84108 R37 2.05658 -0.00005 -0.00007 -0.00011 -0.00018 2.05639 R38 2.97393 0.00011 -0.00076 0.00198 0.00130 2.97523 R39 2.07141 0.00004 0.00013 0.00073 0.00086 2.07227 R40 2.72639 -0.00017 -0.00006 0.00176 0.00170 2.72810 R41 2.06048 -0.00003 -0.00005 -0.00099 -0.00104 2.05944 R42 2.75833 0.00033 0.00006 0.00126 0.00131 2.75964 R43 2.57196 -0.00194 -0.00047 -0.00346 -0.00393 2.56803 R44 2.28634 0.00060 0.00013 0.00098 0.00111 2.28745 R45 2.85082 -0.00001 0.00006 -0.00028 -0.00022 2.85061 R46 2.07106 0.00005 -0.00009 0.00030 0.00021 2.07127 R47 2.06667 0.00011 0.00012 0.00006 0.00017 2.06685 R48 2.06092 0.00008 -0.00001 0.00037 0.00036 2.06129 R49 2.60191 0.00040 -0.00020 0.00195 0.00175 2.60366 R50 2.27462 -0.00001 0.00004 -0.00032 -0.00027 2.27435 R51 2.85080 0.00008 0.00004 0.00005 0.00009 2.85089 R52 2.06018 0.00007 0.00002 0.00041 0.00044 2.06062 R53 2.06817 -0.00003 -0.00005 -0.00017 -0.00022 2.06795 R54 2.06976 0.00010 0.00005 0.00036 0.00041 2.07017 A1 1.95079 -0.00002 0.00046 0.00060 0.00108 1.95186 A2 1.89836 0.00002 -0.00034 0.00064 0.00030 1.89866 A3 1.94274 -0.00002 0.00010 -0.00095 -0.00087 1.94187 A4 1.91177 0.00011 0.00020 0.00081 0.00102 1.91279 A5 1.90110 -0.00006 -0.00035 -0.00142 -0.00178 1.89932 A6 1.85659 -0.00003 -0.00010 0.00035 0.00026 1.85684 A7 2.18914 -0.00007 -0.00066 0.00008 -0.00063 2.18850 A8 2.05308 0.00002 0.00040 -0.00014 0.00029 2.05337 A9 2.03548 0.00005 0.00016 0.00026 0.00045 2.03593 A10 2.10525 0.00002 -0.00001 -0.00003 -0.00004 2.10522 A11 2.09826 -0.00013 -0.00010 -0.00108 -0.00119 2.09707 A12 2.07954 0.00011 0.00012 0.00115 0.00126 2.08081 A13 2.11742 -0.00001 -0.00007 0.00002 -0.00006 2.11736 A14 2.10269 0.00006 0.00011 0.00023 0.00035 2.10304 A15 2.06206 -0.00005 -0.00005 -0.00019 -0.00023 2.06183 A16 2.05626 -0.00010 0.00006 -0.00015 -0.00008 2.05618 A17 2.08962 0.00030 -0.00012 0.00130 0.00118 2.09080 A18 2.13350 -0.00019 0.00004 -0.00104 -0.00100 2.13250 A19 2.09780 0.00023 0.00004 0.00043 0.00052 2.09831 A20 2.22823 -0.00003 -0.00038 0.00039 -0.00004 2.22819 A21 1.95541 -0.00020 0.00034 -0.00097 -0.00061 1.95479 A22 2.14729 -0.00018 -0.00032 -0.00060 -0.00097 2.14633 A23 2.24607 0.00003 -0.00035 0.00000 -0.00034 2.24573 A24 1.88609 0.00016 0.00055 0.00069 0.00129 1.88738 A25 1.88494 0.00015 -0.00097 0.00341 0.00241 1.88735 A26 1.94911 -0.00009 0.00045 -0.00293 -0.00250 1.94661 A27 1.71266 -0.00007 0.00081 -0.00038 0.00047 1.71313 A28 1.89061 -0.00003 0.00033 -0.00130 -0.00098 1.88963 A29 2.07531 -0.00014 -0.00059 -0.00042 -0.00093 2.07438 A30 1.94418 0.00017 0.00001 0.00153 0.00148 1.94566 A31 1.84692 -0.00015 0.00020 0.00022 0.00045 1.84737 A32 1.96142 -0.00004 -0.00080 0.00152 0.00080 1.96222 A33 1.92072 0.00005 -0.00006 -0.00085 -0.00092 1.91980 A34 1.99181 0.00015 -0.00023 0.00389 0.00355 1.99536 A35 1.86270 0.00013 0.00049 -0.00066 -0.00018 1.86252 A36 1.87776 -0.00013 0.00044 -0.00423 -0.00378 1.87398 A37 1.96345 0.00000 0.00009 0.00247 0.00258 1.96603 A38 1.89538 0.00008 -0.00022 -0.00120 -0.00145 1.89393 A39 1.88735 -0.00026 -0.00003 -0.00005 -0.00005 1.88730 A40 1.86927 -0.00006 -0.00003 0.00109 0.00105 1.87032 A41 1.92709 0.00024 0.00040 -0.00135 -0.00097 1.92612 A42 1.92114 0.00000 -0.00023 -0.00101 -0.00124 1.91990 A43 2.02111 -0.00010 -0.00005 0.00113 0.00107 2.02218 A44 1.96747 0.00005 0.00008 0.00036 0.00045 1.96792 A45 1.97439 0.00008 0.00010 -0.00001 0.00009 1.97448 A46 1.93410 0.00004 -0.00008 0.00239 0.00233 1.93643 A47 1.87939 0.00009 0.00013 0.00008 0.00021 1.87960 A48 1.96422 0.00000 0.00013 -0.00016 -0.00004 1.96418 A49 1.90881 -0.00013 -0.00012 -0.00126 -0.00139 1.90742 A50 1.92720 0.00000 -0.00005 -0.00069 -0.00075 1.92645 A51 1.84687 0.00001 -0.00001 -0.00054 -0.00055 1.84632 A52 1.95336 -0.00002 0.00032 -0.00019 0.00015 1.95351 A53 1.90840 -0.00006 -0.00011 -0.00052 -0.00064 1.90777 A54 1.91234 0.00015 0.00017 0.00091 0.00107 1.91341 A55 1.92191 0.00005 -0.00021 -0.00015 -0.00038 1.92153 A56 1.89506 -0.00010 -0.00012 0.00006 -0.00006 1.89501 A57 1.87089 -0.00002 -0.00006 -0.00009 -0.00014 1.87074 A58 1.91677 0.00000 -0.00001 0.00009 0.00008 1.91686 A59 1.97930 0.00001 0.00004 0.00066 0.00070 1.98000 A60 1.92004 0.00003 0.00001 0.00013 0.00014 1.92019 A61 1.88525 -0.00002 -0.00003 -0.00075 -0.00077 1.88448 A62 1.87962 -0.00006 -0.00004 -0.00059 -0.00063 1.87899 A63 1.87978 0.00003 0.00002 0.00038 0.00040 1.88019 A64 2.14309 0.00028 -0.00076 0.00285 0.00227 2.14536 A65 2.05212 0.00009 0.00062 -0.00094 -0.00041 2.05171 A66 2.08742 -0.00037 0.00017 -0.00207 -0.00200 2.08542 A67 2.18655 -0.00037 -0.00158 0.00229 0.00092 2.18746 A68 2.10271 -0.00019 0.00055 -0.00313 -0.00273 2.09997 A69 1.99197 0.00057 0.00097 0.00174 0.00256 1.99452 A70 2.02517 0.00024 -0.00003 -0.00102 -0.00066 2.02451 A71 1.90416 0.00015 -0.00015 0.00144 0.00113 1.90529 A72 1.85811 -0.00070 0.00042 -0.00795 -0.00760 1.85051 A73 1.86983 -0.00028 -0.00061 0.00028 -0.00040 1.86943 A74 1.93315 0.00062 0.00034 0.00741 0.00759 1.94074 A75 1.86782 -0.00004 0.00003 -0.00007 0.00001 1.86783 A76 1.99092 0.00009 -0.00012 0.00223 0.00245 1.99337 A77 1.97548 0.00003 -0.00025 0.00016 -0.00017 1.97531 A78 1.82115 0.00002 0.00101 0.00032 0.00133 1.82248 A79 1.90560 -0.00012 -0.00064 -0.00005 -0.00081 1.90480 A80 1.92386 0.00007 0.00043 -0.00486 -0.00461 1.91924 A81 1.83880 -0.00010 -0.00036 0.00195 0.00160 1.84041 A82 1.84134 0.00011 0.00115 0.00013 0.00145 1.84280 A83 2.03225 -0.00081 0.00003 -0.00562 -0.00559 2.02666 A84 2.16154 -0.00011 -0.00001 -0.00201 -0.00204 2.15950 A85 1.92248 -0.00005 0.00025 0.00185 0.00210 1.92457 A86 2.19907 0.00016 -0.00023 0.00026 0.00002 2.19908 A87 1.89230 0.00024 0.00080 0.00146 0.00226 1.89457 A88 1.93377 0.00002 -0.00037 0.00047 0.00009 1.93387 A89 1.91510 -0.00004 -0.00017 -0.00012 -0.00029 1.91481 A90 1.87454 -0.00013 0.00003 -0.00034 -0.00032 1.87422 A91 1.91796 0.00001 0.00019 -0.00083 -0.00064 1.91731 A92 1.92942 -0.00009 -0.00045 -0.00060 -0.00105 1.92837 A93 2.05098 -0.00022 0.00014 -0.00157 -0.00143 2.04955 A94 2.15981 0.00015 0.00016 0.00020 0.00035 2.16016 A95 1.91707 0.00007 -0.00006 0.00050 0.00043 1.91750 A96 2.20629 -0.00022 -0.00010 -0.00067 -0.00077 2.20552 A97 1.90766 0.00008 0.00006 0.00011 0.00016 1.90782 A98 1.92740 0.00002 0.00027 0.00134 0.00161 1.92901 A99 1.91624 0.00010 -0.00031 0.00009 -0.00022 1.91602 A100 1.92448 -0.00004 0.00016 -0.00023 -0.00008 1.92440 A101 1.91263 -0.00022 -0.00025 -0.00294 -0.00319 1.90945 A102 1.87522 0.00006 0.00006 0.00160 0.00166 1.87689 D1 2.98370 -0.00002 0.00323 -0.00139 0.00180 2.98550 D2 -0.27451 -0.00004 0.00217 0.00081 0.00296 -0.27155 D3 -1.18648 0.00011 0.00355 0.00043 0.00397 -1.18251 D4 1.83850 0.00009 0.00248 0.00263 0.00512 1.84362 D5 0.85350 0.00008 0.00328 0.00069 0.00396 0.85746 D6 -2.40471 0.00006 0.00221 0.00289 0.00511 -2.39959 D7 0.82757 0.00010 -0.00281 -0.00223 -0.00501 0.82255 D8 2.89353 0.00009 -0.00295 -0.00017 -0.00309 2.89043 D9 -1.30529 -0.00001 -0.00336 -0.00209 -0.00543 -1.31072 D10 -1.27764 0.00002 -0.00282 -0.00397 -0.00678 -1.28442 D11 0.78832 0.00001 -0.00295 -0.00190 -0.00486 0.78346 D12 2.87268 -0.00010 -0.00337 -0.00382 -0.00719 2.86549 D13 2.98150 0.00003 -0.00262 -0.00403 -0.00665 2.97485 D14 -1.23572 0.00001 -0.00276 -0.00197 -0.00473 -1.24045 D15 0.84864 -0.00009 -0.00317 -0.00389 -0.00706 0.84158 D16 3.00251 -0.00008 -0.00148 0.00237 0.00093 3.00344 D17 -0.12192 -0.00008 -0.00129 -0.00040 -0.00167 -0.12358 D18 -0.02352 -0.00005 -0.00044 0.00021 -0.00021 -0.02373 D19 3.13524 -0.00006 -0.00025 -0.00256 -0.00280 3.13244 D20 -2.92353 0.00010 0.00222 -0.00180 0.00036 -2.92317 D21 0.11389 0.00011 0.00075 -0.00046 0.00025 0.11415 D22 0.11181 0.00007 0.00119 0.00019 0.00134 0.11315 D23 -3.13395 0.00008 -0.00029 0.00153 0.00123 -3.13272 D24 -0.04796 -0.00001 -0.00024 -0.00032 -0.00055 -0.04851 D25 -3.14039 0.00000 -0.00002 -0.00189 -0.00192 3.14088 D26 3.07665 -0.00001 -0.00043 0.00240 0.00199 3.07864 D27 -0.01579 0.00000 -0.00021 0.00083 0.00063 -0.01516 D28 0.03427 0.00002 0.00020 -0.00009 0.00009 0.03436 D29 -3.01582 -0.00001 0.00044 -0.00142 -0.00101 -3.01683 D30 3.12781 0.00002 -0.00002 0.00146 0.00144 3.12926 D31 0.07772 -0.00001 0.00022 0.00013 0.00034 0.07806 D32 0.05066 0.00002 0.00054 0.00055 0.00109 0.05175 D33 -3.02207 0.00008 0.00043 0.00337 0.00374 -3.01833 D34 3.09830 0.00008 0.00029 0.00205 0.00235 3.10065 D35 0.02557 0.00013 0.00018 0.00487 0.00500 0.03057 D36 -2.06159 0.00012 -0.00137 0.01047 0.00909 -2.05250 D37 1.17569 0.00009 -0.00113 0.00902 0.00789 1.18358 D38 -0.12837 -0.00008 -0.00126 -0.00062 -0.00185 -0.13023 D39 3.09870 -0.00008 -0.00001 -0.00170 -0.00171 3.09699 D40 2.95442 -0.00012 -0.00119 -0.00299 -0.00410 2.95032 D41 -0.10169 -0.00012 0.00006 -0.00407 -0.00396 -0.10565 D42 2.78385 0.00012 0.00368 0.00097 0.00460 2.78845 D43 -0.29354 0.00016 0.00359 0.00356 0.00704 -0.28650 D44 -0.46825 -0.00001 -0.00278 0.00255 -0.00017 -0.46842 D45 1.60875 0.00000 -0.00273 0.00139 -0.00133 1.60742 D46 -2.63321 0.00012 -0.00212 0.00187 -0.00031 -2.63351 D47 2.58152 -0.00002 -0.00412 0.00368 -0.00036 2.58116 D48 -1.62467 -0.00001 -0.00407 0.00251 -0.00152 -1.62619 D49 0.41656 0.00011 -0.00346 0.00299 -0.00050 0.41606 D50 0.92476 -0.00002 0.00224 -0.00482 -0.00261 0.92215 D51 -1.25993 -0.00008 0.00290 -0.01082 -0.00790 -1.26784 D52 2.93101 0.00008 0.00290 -0.00588 -0.00302 2.92799 D53 -1.18903 0.00002 0.00209 -0.00253 -0.00044 -1.18947 D54 2.90945 -0.00004 0.00274 -0.00853 -0.00573 2.90372 D55 0.81721 0.00012 0.00274 -0.00359 -0.00085 0.81636 D56 2.85231 -0.00008 0.00226 -0.00310 -0.00082 2.85149 D57 0.66761 -0.00013 0.00291 -0.00911 -0.00611 0.66150 D58 -1.42464 0.00002 0.00292 -0.00417 -0.00122 -1.42586 D59 -1.69589 -0.00006 -0.00238 -0.00209 -0.00444 -1.70033 D60 0.43845 -0.00005 -0.00252 -0.00277 -0.00526 0.43318 D61 2.48418 -0.00003 -0.00255 -0.00265 -0.00519 2.47899 D62 0.37774 0.00005 -0.00310 -0.00047 -0.00359 0.37415 D63 2.51207 0.00006 -0.00324 -0.00115 -0.00441 2.50766 D64 -1.72538 0.00009 -0.00327 -0.00103 -0.00433 -1.72971 D65 2.69170 -0.00002 -0.00361 -0.00087 -0.00445 2.68725 D66 -1.45715 -0.00001 -0.00375 -0.00155 -0.00528 -1.46243 D67 0.58858 0.00002 -0.00379 -0.00143 -0.00520 0.58338 D68 1.52328 0.00021 0.00669 -0.00537 0.00131 1.52459 D69 -2.56688 0.00014 0.00551 -0.00341 0.00213 -2.56475 D70 -0.57705 0.00005 0.00554 -0.00084 0.00473 -0.57232 D71 -0.49803 0.00013 0.00758 -0.00909 -0.00155 -0.49958 D72 1.69499 0.00006 0.00639 -0.00713 -0.00073 1.69426 D73 -2.59836 -0.00002 0.00643 -0.00457 0.00187 -2.59649 D74 -2.71486 0.00013 0.00763 -0.00833 -0.00075 -2.71561 D75 -0.52184 0.00006 0.00644 -0.00638 0.00008 -0.52176 D76 1.46800 -0.00002 0.00648 -0.00381 0.00267 1.47067 D77 -1.18534 0.00016 0.00040 0.00627 0.00663 -1.17871 D78 3.01659 0.00009 0.00064 0.00561 0.00622 3.02281 D79 0.92488 -0.00001 0.00070 0.00694 0.00764 0.93253 D80 0.98045 0.00009 -0.00062 0.01088 0.01029 0.99074 D81 -1.10080 0.00003 -0.00038 0.01021 0.00988 -1.09092 D82 3.09068 -0.00007 -0.00031 0.01154 0.01130 3.10198 D83 3.05219 0.00011 0.00013 0.00745 0.00755 3.05974 D84 0.97094 0.00005 0.00037 0.00679 0.00714 0.97808 D85 -1.12077 -0.00005 0.00044 0.00812 0.00856 -1.11221 D86 -0.40112 -0.00011 -0.00641 0.00453 -0.00197 -0.40309 D87 2.77647 -0.00005 -0.00748 0.00998 0.00245 2.77892 D88 -2.50413 0.00001 -0.00590 0.00019 -0.00583 -2.50996 D89 0.67346 0.00006 -0.00697 0.00565 -0.00141 0.67206 D90 1.71590 -0.00016 -0.00668 0.00155 -0.00516 1.71073 D91 -1.38970 -0.00010 -0.00775 0.00701 -0.00074 -1.39044 D92 2.31991 -0.00011 -0.00152 -0.00675 -0.00824 2.31167 D93 -1.65093 -0.00004 -0.00132 -0.00525 -0.00655 -1.65748 D94 0.16490 -0.00009 -0.00187 -0.00893 -0.01079 0.15411 D95 2.47725 -0.00002 -0.00167 -0.00742 -0.00910 2.46815 D96 -1.89525 -0.00016 -0.00193 -0.00881 -0.01073 -1.90598 D97 0.41709 -0.00010 -0.00174 -0.00731 -0.00903 0.40806 D98 -1.00774 -0.00001 0.00057 0.00670 0.00725 -1.00049 D99 -3.09470 0.00008 0.00068 0.00679 0.00746 -3.08725 D100 1.15978 0.00002 0.00053 0.00749 0.00802 1.16780 D101 2.96631 -0.00006 0.00038 0.00501 0.00539 2.97169 D102 0.87934 0.00003 0.00049 0.00510 0.00559 0.88493 D103 -1.14935 -0.00003 0.00035 0.00580 0.00615 -1.14320 D104 2.96535 0.00001 0.00038 0.00238 0.00277 2.96812 D105 -1.20686 0.00000 0.00037 0.00194 0.00231 -1.20455 D106 0.89945 0.00006 0.00043 0.00297 0.00341 0.90286 D107 -0.98281 -0.00001 0.00050 0.00440 0.00489 -0.97792 D108 1.12817 -0.00003 0.00048 0.00395 0.00443 1.13260 D109 -3.04871 0.00004 0.00055 0.00498 0.00552 -3.04318 D110 0.69158 -0.00006 0.00215 -0.00211 0.00004 0.69162 D111 -1.43502 -0.00001 0.00223 -0.00121 0.00102 -1.43401 D112 2.80472 0.00005 0.00248 -0.00106 0.00143 2.80616 D113 2.76080 -0.00001 0.00219 -0.00134 0.00084 2.76165 D114 0.63420 0.00004 0.00227 -0.00045 0.00182 0.63602 D115 -1.40924 0.00010 0.00252 -0.00029 0.00224 -1.40700 D116 -1.49692 -0.00008 0.00208 -0.00313 -0.00106 -1.49797 D117 2.65967 -0.00003 0.00216 -0.00224 -0.00008 2.65959 D118 0.61623 0.00003 0.00241 -0.00208 0.00033 0.61656 D119 -0.04054 0.00028 -0.00161 0.01875 0.01707 -0.02347 D120 -3.11073 0.00011 -0.00062 0.00254 0.00195 -3.10878 D121 3.06436 0.00024 -0.00051 0.01322 0.01259 3.07695 D122 -0.00584 0.00006 0.00048 -0.00299 -0.00252 -0.00836 D123 0.22401 -0.00019 0.01299 -0.03680 -0.02372 0.20029 D124 -1.88908 -0.00011 0.01392 -0.03758 -0.02362 -1.91270 D125 2.38402 0.00023 0.01374 -0.03406 -0.02023 2.36379 D126 -2.98500 -0.00005 0.01205 -0.02167 -0.00960 -2.99459 D127 1.18509 0.00004 0.01298 -0.02246 -0.00950 1.17560 D128 -0.82499 0.00038 0.01280 -0.01894 -0.00611 -0.83110 D129 0.05414 0.00002 -0.01474 0.02965 0.01497 0.06910 D130 -2.17524 0.00001 -0.01379 0.02772 0.01394 -2.16130 D131 2.09596 0.00015 -0.01323 0.02813 0.01504 2.11100 D132 2.18550 0.00016 -0.01541 0.03106 0.01569 2.20119 D133 -0.04388 0.00015 -0.01447 0.02913 0.01466 -0.02922 D134 -2.05586 0.00029 -0.01391 0.02954 0.01576 -2.04010 D135 -2.06639 0.00027 -0.01555 0.03508 0.01953 -2.04685 D136 1.98742 0.00026 -0.01460 0.03315 0.01850 2.00592 D137 -0.02456 0.00041 -0.01404 0.03356 0.01960 -0.00496 D138 2.67197 0.00051 0.00428 0.04421 0.04833 2.72029 D139 -1.39509 0.00073 0.00476 0.04225 0.04715 -1.34795 D140 0.63745 0.00070 0.00423 0.04648 0.05072 0.68817 D141 0.55549 -0.00002 -0.00573 -0.00127 -0.00695 0.54855 D142 -1.58920 -0.00019 -0.00645 -0.00149 -0.00818 -1.59737 D143 2.64030 -0.00003 -0.00571 -0.00007 -0.00580 2.63450 D144 -0.10212 0.00021 0.00186 -0.00594 -0.00408 -0.10620 D145 3.02482 0.00025 0.00258 0.00061 0.00318 3.02800 D146 -1.22881 0.00015 0.00781 -0.00063 0.00718 -1.22163 D147 0.82418 0.00014 0.00811 0.00010 0.00821 0.83239 D148 2.95953 0.00002 0.00719 -0.00043 0.00676 2.96629 D149 1.89775 0.00019 0.00855 0.00606 0.01462 1.91237 D150 -2.33245 0.00018 0.00885 0.00679 0.01565 -2.31680 D151 -0.19710 0.00006 0.00793 0.00626 0.01420 -0.18290 D152 0.05751 -0.00012 0.00010 -0.00354 -0.00344 0.05407 D153 -3.08887 0.00009 0.00068 0.00159 0.00227 -3.08660 D154 -3.03066 -0.00013 0.00329 0.00605 0.00934 -3.02132 D155 -0.91057 -0.00011 0.00369 0.00669 0.01038 -0.90019 D156 1.15407 0.00003 0.00375 0.00953 0.01328 1.16735 D157 0.10599 0.00010 0.00389 0.01135 0.01524 0.12123 D158 2.22607 0.00011 0.00430 0.01199 0.01628 2.24236 D159 -1.99247 0.00026 0.00435 0.01483 0.01918 -1.97329 Item Value Threshold Converged? Maximum Force 0.001940 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.187163 0.001800 NO RMS Displacement 0.023798 0.001200 NO Predicted change in Energy=-1.086032D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013704 0.274776 -0.063826 2 6 0 -0.052287 0.205244 1.448372 3 6 0 1.071189 0.213570 2.292407 4 6 0 0.919555 0.311054 3.679060 5 6 0 -0.342641 0.460575 4.263827 6 6 0 -1.447890 0.467499 3.425141 7 6 0 -1.291064 0.268163 2.062928 8 6 0 -2.665718 0.265890 1.425105 9 6 0 -2.536583 0.845440 0.009059 10 6 0 -1.407639 0.021626 -0.687525 11 1 0 -1.380622 0.335662 -1.745018 12 7 0 -1.696899 -1.428284 -0.596783 13 6 0 -3.014955 -1.782837 -0.085852 14 6 0 -3.242860 -1.182249 1.311080 15 1 0 -2.780749 -1.816807 2.072989 16 1 0 -4.321366 -1.166237 1.513009 17 1 0 -3.064681 -2.876014 -0.022477 18 1 0 -3.832117 -1.482967 -0.773152 19 6 0 -1.341372 -2.148553 -1.806161 20 1 0 -1.406453 -3.227833 -1.628671 21 1 0 -1.989838 -1.904474 -2.671744 22 1 0 -0.307890 -1.919961 -2.088688 23 6 0 -2.305211 2.328362 0.016186 24 6 0 -2.655504 3.111940 1.037558 25 6 0 -3.343251 2.649704 2.292015 26 6 0 -3.411953 1.091580 2.507270 27 1 0 -4.452810 0.793712 2.632064 28 8 0 -2.751581 0.731561 3.759021 29 1 0 -4.374860 3.021601 2.294937 30 8 0 -2.657359 3.297822 3.384538 31 6 0 -3.370313 3.452169 4.531095 32 8 0 -4.544940 3.178564 4.634180 33 6 0 -2.486581 3.993676 5.627128 34 1 0 -1.777198 3.211675 5.921434 35 1 0 -1.902833 4.846704 5.269605 36 1 0 -3.097401 4.281255 6.483872 37 1 0 -2.495401 4.187023 0.985248 38 1 0 -1.864353 2.773965 -0.874949 39 1 0 -3.460133 0.659863 -0.559017 40 8 0 -0.447721 0.704621 5.634964 41 6 0 -1.099855 -0.238153 6.399310 42 8 0 -1.530394 -1.273151 5.961239 43 6 0 -1.182099 0.230291 7.831005 44 1 0 -1.587924 -0.570668 8.449721 45 1 0 -0.193599 0.526608 8.195123 46 1 0 -1.834872 1.107566 7.897113 47 1 0 1.789161 0.316637 4.329488 48 1 0 2.071610 0.157613 1.870526 49 1 0 0.349726 1.269394 -0.363720 50 1 0 0.696150 -0.451670 -0.477322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514287 0.000000 3 C 2.594719 1.405227 0.000000 4 C 3.857652 2.435496 1.398321 0.000000 5 C 4.344111 2.841881 2.438529 1.399088 0.000000 6 C 3.777158 2.433948 2.773684 2.386157 1.387450 7 C 2.480881 1.384271 2.374001 2.738715 2.404264 8 C 3.041410 2.614237 3.836590 4.235155 3.673272 9 C 2.587642 2.941632 4.316127 5.069454 4.802557 10 C 1.547948 2.536287 3.880905 4.956477 5.083580 11 H 2.167621 3.461101 4.725154 5.891692 6.099116 12 N 2.453080 3.091249 4.324975 5.306031 5.387702 13 C 3.638923 3.883774 5.132088 5.834322 5.576188 14 C 3.800098 3.481916 4.639217 5.016272 4.452961 15 H 4.073970 3.453018 4.359816 4.560648 3.991317 16 H 4.808210 4.484436 5.620585 5.860155 5.103310 17 H 4.386074 4.553247 5.657706 6.303405 6.075750 18 H 4.262990 4.698121 6.026467 6.754191 6.428449 19 C 3.266643 4.218303 5.310210 6.422547 6.682048 20 H 4.081270 4.804995 5.775536 6.790143 7.032609 21 H 3.931345 5.018004 6.204739 7.328427 7.510583 22 H 3.000581 4.134322 5.064366 6.304837 6.783996 23 C 3.078088 3.410932 4.588421 5.280653 5.038131 24 C 4.030094 3.923568 4.885021 5.253908 4.773666 25 C 4.719763 4.185399 5.042027 5.056155 4.205234 26 C 4.338871 3.632383 4.573360 4.554588 3.592261 27 H 5.219461 4.594782 5.564755 5.494676 4.434763 28 O 4.724276 3.591976 4.127086 3.696006 2.476137 29 H 5.668201 5.228114 6.127357 6.106857 5.166641 30 O 5.293292 4.483211 4.960588 4.669245 3.765772 31 C 6.517358 5.572701 5.935249 5.384750 4.264723 32 O 7.143903 6.258908 6.768751 6.244644 5.018360 33 C 7.234106 6.143290 6.169870 5.381305 4.351767 34 H 6.896276 5.658819 5.501980 4.551300 3.517694 35 H 7.274395 6.290429 6.258949 5.573853 4.762763 36 H 8.272449 7.158411 7.175764 6.305982 5.207197 37 H 4.750269 4.694449 5.497050 5.825949 5.410164 38 H 3.213840 3.908930 5.020475 5.878356 5.837328 39 H 3.503053 3.981168 5.372399 6.104476 5.746155 40 O 5.731434 4.234772 3.704174 2.418657 1.396645 41 C 6.573808 5.079940 4.667348 3.432114 2.371051 42 O 6.402954 4.973572 4.736972 3.704092 2.701439 43 C 7.980945 6.481906 5.979436 4.654259 3.671850 44 H 8.699047 7.209654 6.752661 5.461144 4.487305 45 H 8.264745 6.755878 6.044811 4.656222 3.934674 46 H 8.208942 6.751151 6.376295 5.100321 3.980718 47 H 4.749029 3.421135 2.162361 1.085956 2.137664 48 H 2.846749 2.165970 1.087178 2.149783 3.412958 49 H 1.100583 2.139558 2.947928 4.193708 4.748447 50 H 1.096628 2.167946 2.873081 4.231686 4.938600 6 7 8 9 10 6 C 0.000000 7 C 1.385625 0.000000 8 C 2.350297 1.515419 0.000000 9 C 3.605234 2.470413 1.535493 0.000000 10 C 4.136962 2.763940 2.470958 1.561543 0.000000 11 H 5.172277 3.809596 3.421406 2.161691 1.103466 12 N 4.453299 3.180675 2.810137 2.498386 1.481264 13 C 4.454972 3.434480 2.569483 2.673141 2.490293 14 C 3.226894 2.545286 1.563075 2.511097 2.968464 15 H 2.970334 2.562491 2.184173 3.377422 3.589666 16 H 3.818666 3.397447 2.190865 3.081259 3.839684 17 H 5.067462 4.168990 3.482274 3.758869 3.403585 18 H 5.207161 4.191271 3.041599 2.777002 2.854685 19 C 5.849923 4.562115 4.245528 3.699669 2.442420 20 H 6.260848 5.085588 4.808056 4.533311 3.383008 21 H 6.564448 5.256020 4.685239 3.879132 2.825940 22 H 6.115708 4.794834 4.762776 4.124932 2.634856 23 C 3.977284 3.076047 2.523650 1.500880 2.573301 24 C 3.761908 3.316647 2.872333 2.491781 3.752748 25 C 3.104576 3.152093 2.625482 3.019598 4.419395 26 C 2.255994 2.318108 1.552324 2.658554 3.920305 27 H 3.124889 3.255265 2.220145 3.248808 4.570433 28 O 1.371428 2.285734 2.381467 3.757846 4.699145 29 H 4.045733 4.140658 3.357338 3.652421 5.167140 30 O 3.078180 3.576625 3.609994 4.174042 5.373729 31 C 3.718480 4.533543 4.505108 5.285731 6.546351 32 O 4.289914 5.066505 4.723696 5.555961 6.937540 33 C 4.285038 5.292658 5.620095 6.440232 7.537648 34 H 3.724302 4.877362 5.448311 6.413417 7.347880 35 H 4.773516 5.623173 6.028766 6.639661 7.682057 36 H 5.159599 6.237989 6.473069 7.351364 8.510504 37 H 4.570035 4.239019 3.949401 3.481497 4.618650 38 H 4.897347 3.903693 3.496123 2.225438 2.796262 39 H 4.467621 3.425329 2.173258 1.100042 2.153275 40 O 2.437187 3.696101 4.778588 6.002831 6.431314 41 C 3.076484 4.370027 5.239151 6.638801 7.098272 42 O 3.077086 4.198781 4.922816 6.397600 6.774775 43 C 4.420243 5.769231 6.575557 7.962152 8.524070 44 H 5.132622 6.448480 7.155886 8.611045 9.158198 45 H 4.932491 6.234986 7.211968 8.520732 8.979440 46 H 4.534089 5.919294 6.579180 7.923541 8.663591 47 H 3.364387 3.824582 5.318266 6.136595 5.956256 48 H 3.860018 3.369988 4.759454 5.017331 4.320567 49 H 4.269652 3.095686 3.646891 2.941000 2.179474 50 H 4.546536 3.304549 3.928902 3.517047 2.166592 11 12 13 14 15 11 H 0.000000 12 N 2.128374 0.000000 13 C 3.148318 1.457405 0.000000 14 C 3.887380 2.467889 1.537552 0.000000 15 H 4.601157 2.907467 2.171774 1.093945 0.000000 16 H 4.638795 3.377532 2.154824 1.097363 1.763610 17 H 4.014730 2.072819 1.096141 2.163091 2.365061 18 H 3.203399 2.143188 1.109079 2.186705 3.052432 19 C 2.485277 1.451820 2.427774 3.777114 4.150863 20 H 3.565487 2.094643 2.656235 4.024791 4.193086 21 H 2.499635 2.148961 2.784330 4.237282 4.810999 22 H 2.521249 2.096871 3.370215 4.551559 4.842027 23 C 2.815592 3.854629 4.173260 3.857503 4.651774 24 C 4.132284 4.919718 5.034888 4.342795 5.037891 25 C 5.050182 5.261713 5.040779 3.956789 4.507117 26 C 4.772805 4.350433 3.891550 2.574833 3.007612 27 H 5.367215 4.791426 4.011620 2.667095 3.150105 28 O 5.686010 4.974969 4.601588 3.145861 3.055771 29 H 5.700963 5.944325 5.531738 4.463380 5.099083 30 O 6.059439 6.253758 6.163163 4.971226 5.281555 31 C 7.284304 7.274220 6.989118 5.644694 5.843969 32 O 7.667410 7.529765 7.016770 5.635166 5.884369 33 C 8.303779 8.292064 8.141586 6.781625 6.817635 34 H 8.197756 8.001426 7.909784 6.535297 6.411184 35 H 8.356263 8.592578 8.594681 7.335794 7.442544 36 H 9.285993 9.203039 8.940989 7.525212 7.532763 37 H 4.850781 5.888302 6.087398 5.430833 6.108239 38 H 2.633693 4.214773 4.765606 4.725530 5.532206 39 H 2.415796 2.733273 2.527618 2.633979 3.677351 40 O 7.447856 6.704058 6.745804 5.483526 4.948564 41 C 8.169344 7.121671 6.936209 5.601239 4.902511 42 O 7.873824 6.561969 6.247480 4.956287 4.120368 43 C 9.578660 8.604854 8.371898 6.982222 6.316727 44 H 10.237046 9.087719 8.738523 7.353438 6.605938 45 H 10.012586 9.131217 9.048101 7.720637 7.047373 46 H 9.683639 8.865429 8.571742 7.113474 6.585367 47 H 6.851825 6.282158 6.854381 6.056293 5.525164 48 H 5.002176 4.775389 5.784972 5.509248 5.242586 49 H 2.402903 3.394179 4.551307 4.660707 5.026137 50 H 2.557327 2.587417 3.962013 4.387246 4.522887 16 17 18 19 20 16 H 0.000000 17 H 2.619220 0.000000 18 H 2.359283 1.758707 0.000000 19 C 4.567516 2.584670 2.777395 0.000000 20 H 4.755739 2.335242 3.108105 1.095711 0.000000 21 H 4.846976 3.019568 2.678864 1.108745 1.783148 22 H 5.445026 3.575354 3.787053 1.095518 1.768893 23 C 4.303206 5.259640 4.180996 4.928763 5.863840 24 C 4.615620 6.094809 5.077033 6.122619 6.990109 25 C 4.015590 5.997336 5.168483 6.620109 7.325873 26 C 2.629320 4.718264 4.191181 5.778534 6.307564 27 H 2.260743 4.737127 4.142948 6.167317 6.603558 28 O 3.333232 5.235681 5.158710 6.423005 6.820073 29 H 4.260547 6.470614 5.477123 7.263026 7.953715 30 O 5.118532 7.063280 6.443787 7.637944 8.323534 31 C 5.598484 7.802200 7.259743 8.697442 9.296338 32 O 5.354343 7.780330 7.174763 8.950923 9.492909 33 C 6.849607 8.913186 8.530397 9.710420 10.293857 34 H 6.713651 8.605095 8.430886 9.414761 9.930197 35 H 7.491113 9.433790 8.961126 9.965707 10.631592 36 H 7.475476 9.672650 9.296799 10.637233 11.182981 37 H 5.680676 7.157240 6.085029 7.018780 7.937158 38 H 5.221537 5.838643 4.690835 5.037047 6.066246 39 H 2.893036 3.598150 2.185395 3.732522 4.525035 40 O 5.957830 7.188607 7.569916 8.019324 8.315273 41 C 5.925826 7.215138 7.775541 8.428388 8.572087 42 O 5.252400 6.381854 7.119970 7.818859 7.838551 43 C 7.191826 8.652770 9.164571 9.927700 10.074445 44 H 7.479598 8.903571 9.535727 10.379481 10.424368 45 H 8.034602 9.346117 9.884694 10.416312 10.586490 46 H 7.218699 8.949930 9.266787 10.246920 10.474721 47 H 6.889848 7.258953 7.802197 7.315981 7.633798 48 H 6.538390 6.258422 6.673420 5.521311 5.983523 49 H 5.592272 5.381359 5.023041 4.077108 4.990923 50 H 5.444951 4.497574 4.653632 2.965927 3.667919 21 22 23 24 25 21 H 0.000000 22 H 1.780208 0.000000 23 C 5.024075 5.144710 0.000000 24 C 6.274268 6.372184 1.334129 0.000000 25 C 6.871039 7.020386 2.521941 1.503436 0.000000 26 C 6.149873 6.310896 2.993327 2.610387 1.574422 27 H 6.440249 6.843236 3.716201 3.338703 2.188941 28 O 6.991686 6.870072 4.093633 3.616876 2.486253 29 H 7.390702 7.757284 3.155429 2.131983 1.096600 30 O 8.011743 7.918426 3.522735 2.354331 1.443646 31 C 9.081863 9.058683 4.773027 3.582110 2.378690 32 O 9.259716 9.441637 5.202413 4.063262 2.685049 33 C 10.193439 9.962510 5.855667 4.676553 3.696366 34 H 10.003145 9.625727 5.994247 4.963226 3.992621 35 H 10.423579 10.123047 5.839723 4.635315 3.970851 36 H 11.104740 10.941903 6.802376 5.587925 4.504894 37 H 7.122888 7.178408 2.104727 1.088197 2.188570 38 H 5.013184 5.092021 1.089514 2.097101 3.497462 39 H 3.633347 4.351094 2.109168 3.034659 3.478722 40 O 8.842335 8.158602 6.136568 5.639648 4.831434 41 C 9.265674 8.689177 6.984566 6.510880 5.499311 42 O 8.668220 8.167876 6.993918 6.688612 5.669079 43 C 10.747902 10.187646 8.169130 7.525008 6.419078 44 H 11.208370 10.701268 8.946698 8.345148 7.167240 45 H 11.279425 10.571449 8.637143 7.998478 7.019582 46 H 10.990774 10.545796 7.988778 7.193361 6.005874 47 H 8.260230 7.112874 6.278176 6.197223 5.994677 48 H 6.432712 5.064950 5.225638 5.636266 5.975692 49 H 4.568804 3.685100 2.883476 3.793410 4.753553 50 H 3.760407 2.400100 4.120715 5.121304 5.796939 26 27 28 29 30 26 C 0.000000 27 H 1.089809 0.000000 28 O 1.460337 2.041586 0.000000 29 H 2.167316 2.254600 3.165890 0.000000 30 O 2.491288 3.171819 2.595151 2.052642 0.000000 31 C 3.109660 3.441731 2.894932 2.488957 1.358940 32 O 3.187932 3.115201 3.157509 2.350665 2.266890 33 C 4.360274 4.803773 3.768480 3.951458 2.354269 34 H 4.338634 4.881127 3.431679 4.464914 2.686623 35 H 4.899887 5.466786 4.465046 4.276747 2.553785 36 H 5.107478 5.369965 4.488288 4.556951 3.281257 37 H 3.569088 4.249473 4.438430 2.570187 2.563884 38 H 4.082265 4.787552 5.141232 4.051191 4.364232 39 H 3.096904 3.344595 4.376372 3.815702 4.811954 40 O 4.326531 5.006604 2.971137 5.652132 4.083088 41 C 4.718259 5.147737 3.261851 6.180416 4.900795 42 O 4.589349 4.888338 3.218685 6.322789 5.366865 43 C 5.835771 6.167980 4.392676 6.973750 5.599751 44 H 6.434507 6.626782 5.005254 7.651979 6.462584 45 H 6.559624 7.011409 5.124869 7.649845 6.073835 46 H 5.615857 5.888365 4.255060 6.442006 5.083014 47 H 5.565303 6.486219 4.595207 7.032168 5.436169 48 H 5.598857 6.599441 5.211430 7.066791 5.875057 49 H 4.735443 5.680259 5.186941 5.697403 5.215987 50 H 5.307156 6.142559 5.588692 6.742713 6.341819 31 32 33 34 35 31 C 0.000000 32 O 1.210469 0.000000 33 C 1.508476 2.426354 0.000000 34 H 2.128119 3.052624 1.096069 0.000000 35 H 2.154906 3.188602 1.093728 1.764648 0.000000 36 H 2.138972 2.594736 1.090786 1.789769 1.794762 37 H 3.725388 4.304917 4.645913 5.082622 4.375160 38 H 5.652716 6.140013 6.644687 6.811021 6.484850 39 H 5.806400 5.872815 7.094399 7.165211 7.343544 40 O 4.160419 4.889699 3.869741 2.852174 4.405416 41 C 4.718440 5.163162 4.519696 3.548024 5.270367 42 O 5.268706 5.537720 5.363339 4.491789 6.170065 43 C 5.104721 5.497335 4.552122 3.590161 5.328367 44 H 5.892007 6.112203 5.441310 4.553480 6.289692 45 H 5.663525 6.216699 4.885993 3.858372 5.490297 46 H 4.380047 4.720193 3.729234 2.886851 4.570510 47 H 6.040891 6.957319 5.786748 4.861528 5.919134 48 H 6.895451 7.780916 7.043049 6.367926 7.024066 49 H 6.523987 7.251323 7.166352 6.913713 7.043118 50 H 7.540578 8.171601 8.194826 7.776993 8.237393 36 37 38 39 40 36 H 0.000000 37 H 5.532283 0.000000 38 H 7.612134 2.419771 0.000000 39 H 7.927694 3.969423 2.667537 0.000000 40 O 4.531419 6.159543 6.976245 6.887817 0.000000 41 C 4.941901 7.130344 7.910257 7.402409 1.377797 42 O 5.794833 7.450183 7.951361 7.069241 2.278205 43 C 4.679045 8.015290 9.095570 8.704392 2.363661 44 H 5.448325 8.898174 9.910220 9.283142 3.293825 45 H 5.045574 8.407094 9.492536 9.344676 2.578891 46 H 3.696421 7.595606 8.928988 8.622530 2.684002 47 H 6.651170 6.672428 6.817095 7.181251 2.618862 48 H 8.062634 6.154466 5.465779 6.062600 4.562591 49 H 8.236717 4.292671 2.725295 3.863249 6.077754 50 H 9.233083 5.817437 4.137511 4.303122 6.324989 41 42 43 44 45 41 C 0.000000 42 O 1.203534 0.000000 43 C 1.508626 2.424392 0.000000 44 H 2.133767 2.586376 1.090431 0.000000 45 H 2.151999 3.164869 1.094312 1.792478 0.000000 46 H 2.143506 3.083526 1.095488 1.784048 1.766380 47 H 3.596994 4.026099 4.593088 5.400771 4.349547 48 H 5.542987 5.635197 6.791113 7.563623 6.728139 49 H 7.079022 7.071385 8.401175 9.209618 8.608178 50 H 7.110506 6.862025 8.545243 9.215381 8.772684 46 47 48 49 50 46 H 0.000000 47 H 5.146564 0.000000 48 H 7.244498 2.480234 0.000000 49 H 8.546345 5.000592 3.031963 0.000000 50 H 8.886418 4.989027 2.788460 1.759254 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.750799 -0.670225 1.658497 2 6 0 1.349389 -1.133668 1.320362 3 6 0 0.591886 -2.049415 2.070203 4 6 0 -0.751434 -2.284331 1.760999 5 6 0 -1.396738 -1.578591 0.739744 6 6 0 -0.648747 -0.664071 0.012297 7 6 0 0.705954 -0.514989 0.262330 8 6 0 1.258432 0.497742 -0.720340 9 6 0 2.401286 1.257665 -0.031761 10 6 0 3.373541 0.163728 0.512698 11 1 0 4.264439 0.684963 0.902893 12 7 0 3.764747 -0.764641 -0.573227 13 6 0 3.356226 -0.378355 -1.917818 14 6 0 1.831596 -0.196385 -1.998179 15 1 0 1.343860 -1.166327 -2.132497 16 1 0 1.597979 0.409301 -2.882924 17 1 0 3.661884 -1.178626 -2.601678 18 1 0 3.873551 0.536096 -2.273080 19 6 0 5.157540 -1.166625 -0.493744 20 1 0 5.350575 -1.980126 -1.201937 21 1 0 5.867382 -0.344289 -0.715559 22 1 0 5.383294 -1.540196 0.511065 23 6 0 1.904825 2.217387 1.009922 24 6 0 0.667924 2.717334 1.004482 25 6 0 -0.381993 2.428703 -0.032189 26 6 0 -0.063845 1.250804 -1.027247 27 1 0 -0.118129 1.622754 -2.050179 28 8 0 -1.097826 0.224028 -0.931325 29 1 0 -0.546131 3.327681 -0.638350 30 8 0 -1.603710 2.181235 0.696015 31 6 0 -2.759993 2.396929 0.015425 32 8 0 -2.806724 2.874006 -1.096083 33 6 0 -3.942213 1.949671 0.838721 34 1 0 -3.931546 0.855282 0.898420 35 1 0 -3.871459 2.333393 1.860480 36 1 0 -4.866826 2.285995 0.367775 37 1 0 0.361832 3.434263 1.763755 38 1 0 2.609604 2.538351 1.776283 39 1 0 2.965628 1.841491 -0.773891 40 8 0 -2.773019 -1.728304 0.555209 41 6 0 -3.198991 -2.254418 -0.644823 42 8 0 -2.454347 -2.637008 -1.509476 43 6 0 -4.706814 -2.268660 -0.691927 44 1 0 -5.034609 -2.796400 -1.588074 45 1 0 -5.114063 -2.750793 0.202061 46 1 0 -5.086717 -1.241415 -0.715070 47 1 0 -1.334763 -2.992959 2.341409 48 1 0 1.043187 -2.574289 2.908529 49 1 0 2.711967 -0.064731 2.576731 50 1 0 3.409063 -1.519969 1.875792 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3110562 0.1694757 0.1377280 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2715.8010324044 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 2.93D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002672 0.000067 0.003142 Ang= 0.47 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) = -1244.93637522 A.U. after 12 cycles NFock= 12 Conv=0.44D-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 -0.000193043 0.000282388 -0.000031925 2 6 -0.000381637 -0.000136711 0.000009924 3 6 0.000246241 -0.000044793 0.000144412 4 6 0.000235285 -0.000074390 -0.000163969 5 6 -0.000163252 -0.000107533 0.000085066 6 6 -0.000333177 0.000101931 0.000018953 7 6 0.000287114 0.000035620 -0.000349180 8 6 0.000162393 -0.000072719 0.000569538 9 6 0.000080206 -0.000499005 -0.000533809 10 6 -0.000457794 0.000143488 0.000189023 11 1 0.000074844 0.000020352 0.000022295 12 7 0.000140604 -0.000236578 -0.000061198 13 6 0.000178179 0.000042021 -0.000009004 14 6 0.000051404 0.000106154 0.000027088 15 1 -0.000050367 0.000047370 0.000022201 16 1 -0.000023850 -0.000120033 -0.000056799 17 1 -0.000036207 0.000023388 0.000018663 18 1 -0.000085472 0.000017461 -0.000072701 19 6 -0.000030194 -0.000019301 0.000068904 20 1 0.000021670 0.000009169 0.000007606 21 1 -0.000032240 0.000035934 0.000002786 22 1 0.000033503 -0.000019409 -0.000021009 23 6 0.000229551 0.000078216 -0.000107298 24 6 0.000070171 0.000446692 -0.000005271 25 6 -0.000359068 -0.000276878 -0.000453974 26 6 0.000766971 0.000749634 -0.000000522 27 1 -0.000190837 -0.000148202 0.000067711 28 8 0.000160632 -0.000476703 0.000168490 29 1 0.000307052 0.000066458 0.000328210 30 8 -0.000317289 -0.000162883 0.000048250 31 6 -0.000283243 -0.000028254 -0.000311216 32 8 -0.000007353 0.000254366 0.000171353 33 6 0.000136084 -0.000453763 0.000155077 34 1 0.000044560 0.000055973 -0.000013591 35 1 -0.000076843 0.000215758 -0.000007237 36 1 -0.000026938 0.000038673 -0.000064160 37 1 0.000025314 -0.000029051 -0.000025043 38 1 0.000083957 0.000070498 0.000083870 39 1 -0.000112859 0.000054197 0.000199304 40 8 -0.000082001 0.000027706 -0.000024103 41 6 -0.000021799 0.000010152 0.000097795 42 8 -0.000033962 0.000010255 -0.000078354 43 6 0.000066502 0.000009720 0.000052206 44 1 0.000041819 -0.000002450 -0.000046141 45 1 -0.000022046 0.000043393 -0.000008047 46 1 -0.000036642 -0.000045647 -0.000075926 47 1 -0.000037816 0.000025550 0.000024760 48 1 -0.000035712 0.000008426 -0.000004356 49 1 0.000042697 -0.000075366 -0.000001994 50 1 -0.000055111 -0.000001272 -0.000056657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766971 RMS 0.000190036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000381654 RMS 0.000094627 Search for a local minimum. Step number 25 out of a maximum of 300 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 24 25 DE= -8.42D-05 DEPred=-1.09D-04 R= 7.75D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 4.3657D-01 3.9342D-01 Trust test= 7.75D-01 RLast= 1.31D-01 DXMaxT set to 3.93D-01 ITU= 1 0 -1 1 0 -1 1 1 1 1 0 1 0 -1 1 1 1 0 1 1 ITU= -1 1 1 1 0 Eigenvalues --- 0.00063 0.00368 0.00524 0.00570 0.00740 Eigenvalues --- 0.00831 0.00942 0.01048 0.01185 0.01283 Eigenvalues --- 0.01309 0.01553 0.01774 0.01811 0.01893 Eigenvalues --- 0.02220 0.02304 0.02568 0.02648 0.02761 Eigenvalues --- 0.02797 0.02830 0.02879 0.02997 0.03281 Eigenvalues --- 0.03577 0.03676 0.03710 0.04019 0.04209 Eigenvalues --- 0.04500 0.04609 0.04819 0.04869 0.04977 Eigenvalues --- 0.05132 0.05283 0.05555 0.05723 0.05771 Eigenvalues --- 0.06182 0.06589 0.07097 0.07180 0.07269 Eigenvalues --- 0.07318 0.07367 0.07430 0.07523 0.07540 Eigenvalues --- 0.08249 0.08442 0.08834 0.09096 0.09210 Eigenvalues --- 0.09252 0.09358 0.10097 0.10919 0.12314 Eigenvalues --- 0.14770 0.15424 0.15804 0.15906 0.15978 Eigenvalues --- 0.15992 0.15997 0.16007 0.16010 0.16022 Eigenvalues --- 0.16033 0.16048 0.16081 0.16657 0.16796 Eigenvalues --- 0.16864 0.17439 0.18871 0.19777 0.20964 Eigenvalues --- 0.21547 0.22512 0.23889 0.24207 0.24380 Eigenvalues --- 0.24673 0.24871 0.25067 0.25189 0.25263 Eigenvalues --- 0.25552 0.26225 0.26529 0.26956 0.27422 Eigenvalues --- 0.28037 0.28963 0.29895 0.30535 0.30766 Eigenvalues --- 0.30879 0.30992 0.31588 0.31756 0.31885 Eigenvalues --- 0.31919 0.31976 0.31988 0.32041 0.32054 Eigenvalues --- 0.32068 0.32088 0.32090 0.32115 0.32130 Eigenvalues --- 0.32161 0.32190 0.32209 0.32213 0.32237 Eigenvalues --- 0.32622 0.33258 0.33274 0.33357 0.33499 Eigenvalues --- 0.34356 0.35824 0.36467 0.37569 0.39351 Eigenvalues --- 0.43890 0.46000 0.46576 0.50206 0.51083 Eigenvalues --- 0.51660 0.53716 0.54040 0.54930 0.55261 Eigenvalues --- 0.57972 0.61212 0.99644 1.00448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 RFO step: Lambda=-9.95304753D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84658 0.15342 Iteration 1 RMS(Cart)= 0.07115836 RMS(Int)= 0.00106470 Iteration 2 RMS(Cart)= 0.00218901 RMS(Int)= 0.00011458 Iteration 3 RMS(Cart)= 0.00000310 RMS(Int)= 0.00011456 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86159 0.00004 0.00002 0.00023 0.00034 2.86192 R2 2.92520 -0.00015 -0.00030 0.00017 -0.00009 2.92511 R3 2.07980 -0.00005 -0.00007 -0.00008 -0.00015 2.07965 R4 2.07233 -0.00001 -0.00001 -0.00008 -0.00008 2.07224 R5 2.65549 0.00025 -0.00015 0.00077 0.00062 2.65611 R6 2.61589 -0.00024 0.00031 -0.00053 -0.00025 2.61564 R7 2.64244 -0.00001 0.00036 -0.00111 -0.00070 2.64174 R8 2.05447 -0.00003 -0.00002 -0.00006 -0.00009 2.05438 R9 2.64389 0.00024 -0.00006 0.00028 0.00027 2.64416 R10 2.05216 -0.00001 -0.00005 0.00003 -0.00002 2.05214 R11 2.62190 -0.00012 0.00029 -0.00015 0.00013 2.62203 R12 2.63928 -0.00006 -0.00019 -0.00025 -0.00044 2.63883 R13 2.61845 0.00000 -0.00015 0.00028 0.00018 2.61863 R14 2.59162 -0.00021 0.00012 -0.00287 -0.00257 2.58905 R15 2.86373 -0.00020 0.00021 -0.00088 -0.00083 2.86290 R16 2.90166 0.00012 -0.00023 0.00428 0.00392 2.90559 R17 2.95378 -0.00001 -0.00017 0.00019 0.00003 2.95381 R18 2.93347 -0.00007 0.00012 0.00194 0.00176 2.93523 R19 2.95089 -0.00034 0.00053 -0.00306 -0.00248 2.94840 R20 2.83625 0.00038 0.00013 0.00277 0.00304 2.83929 R21 2.07878 -0.00002 -0.00011 0.00016 0.00005 2.07883 R22 2.08525 -0.00001 0.00004 -0.00025 -0.00022 2.08503 R23 2.79918 0.00012 -0.00010 -0.00004 -0.00013 2.79905 R24 2.75410 -0.00008 0.00000 -0.00114 -0.00117 2.75293 R25 2.74354 -0.00005 0.00016 -0.00061 -0.00045 2.74309 R26 2.90555 0.00003 0.00016 -0.00145 -0.00127 2.90428 R27 2.07141 -0.00002 -0.00006 0.00011 0.00005 2.07146 R28 2.09586 0.00011 -0.00006 0.00062 0.00055 2.09641 R29 2.06726 -0.00003 -0.00005 0.00015 0.00010 2.06736 R30 2.07372 0.00001 0.00002 -0.00023 -0.00021 2.07351 R31 2.07059 -0.00001 -0.00004 0.00006 0.00002 2.07061 R32 2.09522 0.00002 -0.00005 0.00017 0.00012 2.09535 R33 2.07023 0.00003 -0.00005 0.00029 0.00025 2.07047 R34 2.52114 0.00020 0.00019 -0.00011 0.00021 2.52135 R35 2.05888 -0.00001 -0.00002 -0.00026 -0.00029 2.05860 R36 2.84108 0.00024 -0.00005 0.00116 0.00113 2.84221 R37 2.05639 -0.00003 0.00003 -0.00049 -0.00046 2.05593 R38 2.97523 -0.00006 -0.00020 -0.00359 -0.00394 2.97129 R39 2.07227 -0.00026 -0.00013 0.00031 0.00018 2.07245 R40 2.72810 -0.00032 -0.00026 -0.00067 -0.00093 2.72716 R41 2.05944 0.00023 0.00016 -0.00010 0.00006 2.05950 R42 2.75964 0.00013 -0.00020 0.00070 0.00053 2.76017 R43 2.56803 0.00006 0.00060 -0.00328 -0.00268 2.56535 R44 2.28745 -0.00003 -0.00017 0.00079 0.00062 2.28807 R45 2.85061 0.00003 0.00003 0.00035 0.00038 2.85099 R46 2.07127 -0.00002 -0.00003 -0.00047 -0.00050 2.07077 R47 2.06685 0.00013 -0.00003 0.00086 0.00083 2.06768 R48 2.06129 -0.00003 -0.00006 -0.00011 -0.00017 2.06112 R49 2.60366 -0.00006 -0.00027 -0.00093 -0.00120 2.60246 R50 2.27435 0.00003 0.00004 0.00025 0.00029 2.27464 R51 2.85089 -0.00007 -0.00001 0.00007 0.00005 2.85094 R52 2.06062 -0.00004 -0.00007 0.00006 0.00000 2.06061 R53 2.06795 -0.00001 0.00003 -0.00037 -0.00034 2.06761 R54 2.07017 -0.00001 -0.00006 0.00027 0.00020 2.07038 A1 1.95186 0.00002 -0.00016 0.00210 0.00193 1.95379 A2 1.89866 0.00002 -0.00005 -0.00094 -0.00101 1.89765 A3 1.94187 0.00001 0.00013 0.00028 0.00044 1.94231 A4 1.91279 0.00005 -0.00016 0.00173 0.00156 1.91435 A5 1.89932 -0.00009 0.00027 -0.00258 -0.00228 1.89703 A6 1.85684 -0.00001 -0.00004 -0.00069 -0.00073 1.85611 A7 2.18850 0.00004 0.00010 -0.00279 -0.00262 2.18589 A8 2.05337 -0.00005 -0.00004 0.00147 0.00137 2.05473 A9 2.03593 0.00001 -0.00007 0.00075 0.00064 2.03657 A10 2.10522 -0.00007 0.00001 -0.00022 -0.00023 2.10499 A11 2.09707 0.00002 0.00018 -0.00071 -0.00052 2.09655 A12 2.08081 0.00005 -0.00019 0.00092 0.00074 2.08154 A13 2.11736 -0.00005 0.00001 -0.00037 -0.00033 2.11703 A14 2.10304 0.00007 -0.00005 0.00073 0.00066 2.10370 A15 2.06183 -0.00002 0.00004 -0.00041 -0.00039 2.06144 A16 2.05618 0.00004 0.00001 0.00038 0.00038 2.05656 A17 2.09080 0.00017 -0.00018 0.00053 0.00035 2.09114 A18 2.13250 -0.00021 0.00015 -0.00107 -0.00091 2.13160 A19 2.09831 -0.00004 -0.00008 0.00006 -0.00009 2.09822 A20 2.22819 -0.00010 0.00001 -0.00209 -0.00201 2.22618 A21 1.95479 0.00014 0.00009 0.00211 0.00220 1.95699 A22 2.14633 0.00011 0.00015 -0.00115 -0.00092 2.14541 A23 2.24573 0.00004 0.00005 -0.00143 -0.00140 2.24433 A24 1.88738 -0.00014 -0.00020 0.00214 0.00186 1.88924 A25 1.88735 0.00001 -0.00037 -0.00452 -0.00482 1.88253 A26 1.94661 -0.00006 0.00038 0.00198 0.00238 1.94899 A27 1.71313 0.00010 -0.00007 0.00465 0.00452 1.71765 A28 1.88963 -0.00002 0.00015 0.00137 0.00155 1.89118 A29 2.07438 -0.00006 0.00014 -0.00245 -0.00247 2.07190 A30 1.94566 0.00003 -0.00023 -0.00077 -0.00089 1.94478 A31 1.84737 -0.00001 -0.00007 0.00096 0.00083 1.84820 A32 1.96222 -0.00002 -0.00012 -0.00462 -0.00493 1.95729 A33 1.91980 -0.00003 0.00014 -0.00053 -0.00039 1.91941 A34 1.99536 0.00001 -0.00054 -0.00254 -0.00287 1.99249 A35 1.86252 0.00004 0.00003 0.00453 0.00459 1.86711 A36 1.87398 0.00001 0.00058 0.00262 0.00318 1.87716 A37 1.96603 -0.00002 -0.00040 -0.00066 -0.00108 1.96494 A38 1.89393 0.00000 0.00022 -0.00168 -0.00143 1.89251 A39 1.88730 -0.00012 0.00001 -0.00044 -0.00049 1.88681 A40 1.87032 -0.00003 -0.00016 0.00040 0.00025 1.87057 A41 1.92612 0.00015 0.00015 0.00325 0.00343 1.92954 A42 1.91990 0.00002 0.00019 -0.00098 -0.00077 1.91913 A43 2.02218 -0.00012 -0.00016 -0.00130 -0.00147 2.02071 A44 1.96792 0.00010 -0.00007 0.00066 0.00059 1.96851 A45 1.97448 0.00001 -0.00001 0.00043 0.00043 1.97491 A46 1.93643 0.00002 -0.00036 0.00017 -0.00022 1.93621 A47 1.87960 0.00002 -0.00003 0.00094 0.00092 1.88051 A48 1.96418 -0.00001 0.00001 0.00031 0.00032 1.96450 A49 1.90742 -0.00004 0.00021 -0.00094 -0.00071 1.90671 A50 1.92645 0.00000 0.00012 -0.00035 -0.00024 1.92621 A51 1.84632 0.00000 0.00008 -0.00015 -0.00007 1.84625 A52 1.95351 0.00001 -0.00002 0.00171 0.00165 1.95516 A53 1.90777 -0.00004 0.00010 -0.00112 -0.00101 1.90675 A54 1.91341 0.00010 -0.00016 0.00164 0.00149 1.91490 A55 1.92153 0.00002 0.00006 -0.00036 -0.00026 1.92127 A56 1.89501 -0.00007 0.00001 -0.00132 -0.00133 1.89368 A57 1.87074 -0.00002 0.00002 -0.00063 -0.00062 1.87013 A58 1.91686 0.00000 -0.00001 -0.00027 -0.00029 1.91657 A59 1.98000 -0.00006 -0.00011 0.00003 -0.00008 1.97993 A60 1.92019 0.00005 -0.00002 0.00055 0.00053 1.92072 A61 1.88448 0.00003 0.00012 -0.00010 0.00001 1.88449 A62 1.87899 -0.00003 0.00010 -0.00047 -0.00038 1.87861 A63 1.88019 0.00001 -0.00006 0.00024 0.00017 1.88036 A64 2.14536 -0.00002 -0.00035 -0.00251 -0.00327 2.14209 A65 2.05171 0.00011 0.00006 0.00310 0.00336 2.05507 A66 2.08542 -0.00009 0.00031 -0.00039 0.00012 2.08554 A67 2.18746 -0.00015 -0.00014 -0.00668 -0.00735 2.18011 A68 2.09997 0.00003 0.00042 0.00178 0.00246 2.10243 A69 1.99452 0.00011 -0.00039 0.00469 0.00456 1.99909 A70 2.02451 0.00004 0.00010 0.00206 0.00134 2.02585 A71 1.90529 0.00004 -0.00017 0.00069 0.00083 1.90612 A72 1.85051 0.00020 0.00117 0.00125 0.00262 1.85313 A73 1.86943 0.00014 0.00006 -0.00275 -0.00252 1.86691 A74 1.94074 -0.00020 -0.00116 0.00084 -0.00002 1.94072 A75 1.86783 -0.00024 0.00000 -0.00242 -0.00255 1.86528 A76 1.99337 0.00015 -0.00038 0.00210 0.00102 1.99439 A77 1.97531 -0.00013 0.00003 -0.00222 -0.00202 1.97329 A78 1.82248 -0.00013 -0.00020 0.00438 0.00419 1.82668 A79 1.90480 -0.00005 0.00012 -0.00380 -0.00343 1.90136 A80 1.91924 0.00021 0.00071 0.00316 0.00421 1.92345 A81 1.84041 -0.00005 -0.00025 -0.00345 -0.00375 1.83666 A82 1.84280 -0.00009 -0.00022 0.00523 0.00473 1.84752 A83 2.02666 -0.00004 0.00086 -0.00140 -0.00054 2.02611 A84 2.15950 0.00032 0.00031 0.00014 0.00045 2.15995 A85 1.92457 -0.00011 -0.00032 0.00130 0.00098 1.92555 A86 2.19908 -0.00021 0.00000 -0.00141 -0.00141 2.19768 A87 1.89457 0.00013 -0.00035 0.00479 0.00444 1.89900 A88 1.93387 -0.00006 -0.00001 -0.00195 -0.00197 1.93189 A89 1.91481 -0.00010 0.00004 -0.00138 -0.00134 1.91347 A90 1.87422 0.00004 0.00005 0.00055 0.00060 1.87482 A91 1.91731 0.00005 0.00010 0.00132 0.00142 1.91873 A92 1.92837 -0.00005 0.00016 -0.00310 -0.00295 1.92542 A93 2.04955 0.00000 0.00022 0.00019 0.00041 2.04996 A94 2.16016 -0.00004 -0.00005 0.00094 0.00088 2.16105 A95 1.91750 -0.00007 -0.00007 -0.00049 -0.00056 1.91694 A96 2.20552 0.00010 0.00012 -0.00045 -0.00033 2.20519 A97 1.90782 -0.00003 -0.00003 0.00023 0.00020 1.90802 A98 1.92901 0.00005 -0.00025 0.00189 0.00164 1.93065 A99 1.91602 -0.00013 0.00003 -0.00219 -0.00216 1.91387 A100 1.92440 0.00002 0.00001 0.00102 0.00103 1.92543 A101 1.90945 0.00005 0.00049 -0.00166 -0.00117 1.90827 A102 1.87689 0.00003 -0.00026 0.00066 0.00041 1.87730 D1 2.98550 -0.00006 -0.00028 0.01347 0.01325 2.99876 D2 -0.27155 -0.00008 -0.00045 0.00740 0.00696 -0.26459 D3 -1.18251 0.00004 -0.00061 0.01636 0.01577 -1.16674 D4 1.84362 0.00002 -0.00079 0.01028 0.00948 1.85310 D5 0.85746 0.00004 -0.00061 0.01511 0.01452 0.87198 D6 -2.39959 0.00002 -0.00078 0.00903 0.00823 -2.39136 D7 0.82255 0.00011 0.00077 -0.01031 -0.00960 0.81295 D8 2.89043 0.00006 0.00047 -0.01132 -0.01089 2.87955 D9 -1.31072 0.00002 0.00083 -0.01369 -0.01289 -1.32361 D10 -1.28442 0.00003 0.00104 -0.01168 -0.01066 -1.29508 D11 0.78346 -0.00002 0.00075 -0.01269 -0.01194 0.77152 D12 2.86549 -0.00006 0.00110 -0.01505 -0.01394 2.85155 D13 2.97485 0.00007 0.00102 -0.01036 -0.00936 2.96549 D14 -1.24045 0.00002 0.00073 -0.01137 -0.01064 -1.25109 D15 0.84158 -0.00002 0.00108 -0.01373 -0.01264 0.82894 D16 3.00344 -0.00003 -0.00014 -0.00787 -0.00808 2.99535 D17 -0.12358 0.00000 0.00026 -0.00677 -0.00656 -0.13014 D18 -0.02373 -0.00001 0.00003 -0.00189 -0.00190 -0.02562 D19 3.13244 0.00002 0.00043 -0.00080 -0.00038 3.13206 D20 -2.92317 0.00001 -0.00005 0.01076 0.01083 -2.91234 D21 0.11415 0.00004 -0.00004 0.00469 0.00473 0.11887 D22 0.11315 -0.00001 -0.00021 0.00498 0.00485 0.11800 D23 -3.13272 0.00003 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D60 0.43318 0.00007 0.00081 -0.00967 -0.00891 0.42428 D61 2.47899 0.00008 0.00080 -0.01014 -0.00938 2.46961 D62 0.37415 0.00003 0.00055 -0.01309 -0.01250 0.36165 D63 2.50766 0.00004 0.00068 -0.01317 -0.01244 2.49522 D64 -1.72971 0.00005 0.00067 -0.01364 -0.01291 -1.74263 D65 2.68725 -0.00004 0.00068 -0.01585 -0.01525 2.67200 D66 -1.46243 -0.00003 0.00081 -0.01594 -0.01518 -1.47762 D67 0.58338 -0.00002 0.00080 -0.01641 -0.01566 0.56772 D68 1.52459 0.00010 -0.00020 0.03281 0.03265 1.55724 D69 -2.56475 0.00004 -0.00033 0.02741 0.02702 -2.53773 D70 -0.57232 -0.00016 -0.00073 0.02482 0.02406 -0.54826 D71 -0.49958 0.00004 0.00024 0.03620 0.03651 -0.46307 D72 1.69426 -0.00002 0.00011 0.03080 0.03088 1.72514 D73 -2.59649 -0.00022 -0.00029 0.02821 0.02792 -2.56857 D74 -2.71561 0.00009 0.00011 0.03718 0.03736 -2.67825 D75 -0.52176 0.00004 -0.00001 0.03177 0.03173 -0.49003 D76 1.47067 -0.00016 -0.00041 0.02919 0.02877 1.49944 D77 -1.17871 0.00001 -0.00102 0.00051 -0.00045 -1.17916 D78 3.02281 0.00004 -0.00095 0.00271 0.00178 3.02460 D79 0.93253 -0.00005 -0.00117 0.00180 0.00062 0.93314 D80 0.99074 -0.00001 -0.00158 -0.00633 -0.00797 0.98277 D81 -1.09092 0.00002 -0.00152 -0.00413 -0.00574 -1.09666 D82 3.10198 -0.00008 -0.00173 -0.00504 -0.00691 3.09507 D83 3.05974 0.00003 -0.00116 -0.00149 -0.00259 3.05715 D84 0.97808 0.00006 -0.00110 0.00071 -0.00035 0.97773 D85 -1.11221 -0.00003 -0.00131 -0.00020 -0.00152 -1.11373 D86 -0.40309 -0.00012 0.00030 -0.03478 -0.03428 -0.43737 D87 2.77892 -0.00007 -0.00038 -0.04069 -0.04093 2.73799 D88 -2.50996 -0.00010 0.00089 -0.03059 -0.02948 -2.53944 D89 0.67206 -0.00005 0.00022 -0.03650 -0.03613 0.63593 D90 1.71073 -0.00017 0.00079 -0.03652 -0.03566 1.67507 D91 -1.39044 -0.00011 0.00011 -0.04243 -0.04231 -1.43275 D92 2.31167 0.00002 0.00126 -0.00626 -0.00505 2.30662 D93 -1.65748 0.00002 0.00100 -0.00625 -0.00528 -1.66276 D94 0.15411 0.00003 0.00166 -0.00723 -0.00558 0.14853 D95 2.46815 0.00003 0.00140 -0.00722 -0.00581 2.46234 D96 -1.90598 -0.00004 0.00165 -0.00911 -0.00750 -1.91347 D97 0.40806 -0.00004 0.00139 -0.00910 -0.00773 0.40033 D98 -1.00049 0.00001 -0.00111 0.00224 0.00115 -0.99934 D99 -3.08725 0.00003 -0.00114 0.00270 0.00157 -3.08567 D100 1.16780 0.00003 -0.00123 0.00213 0.00091 1.16871 D101 2.97169 -0.00003 -0.00083 0.00213 0.00131 2.97300 D102 0.88493 -0.00001 -0.00086 0.00259 0.00173 0.88667 D103 -1.14320 -0.00002 -0.00094 0.00202 0.00107 -1.14213 D104 2.96812 0.00003 -0.00042 0.00264 0.00221 2.97033 D105 -1.20455 0.00003 -0.00035 0.00233 0.00197 -1.20258 D106 0.90286 0.00004 -0.00052 0.00306 0.00253 0.90538 D107 -0.97792 -0.00004 -0.00075 0.00180 0.00106 -0.97686 D108 1.13260 -0.00004 -0.00068 0.00149 0.00082 1.13342 D109 -3.04318 -0.00003 -0.00085 0.00222 0.00138 -3.04181 D110 0.69162 -0.00003 -0.00001 0.00907 0.00906 0.70068 D111 -1.43401 0.00000 -0.00016 0.00958 0.00941 -1.42459 D112 2.80616 0.00005 -0.00022 0.01131 0.01107 2.81723 D113 2.76165 -0.00002 -0.00013 0.00973 0.00961 2.77126 D114 0.63602 0.00001 -0.00028 0.01024 0.00996 0.64599 D115 -1.40700 0.00006 -0.00034 0.01198 0.01163 -1.39537 D116 -1.49797 -0.00004 0.00016 0.00880 0.00898 -1.48900 D117 2.65959 -0.00002 0.00001 0.00931 0.00933 2.66891 D118 0.61656 0.00004 -0.00005 0.01105 0.01099 0.62755 D119 -0.02347 0.00001 -0.00262 -0.00746 -0.00990 -0.03337 D120 -3.10878 0.00004 -0.00030 -0.00260 -0.00289 -3.11167 D121 3.07695 -0.00004 -0.00193 -0.00136 -0.00307 3.07389 D122 -0.00836 -0.00001 0.00039 0.00349 0.00394 -0.00442 D123 0.20029 0.00015 0.00364 0.06554 0.06901 0.26930 D124 -1.91270 -0.00009 0.00362 0.06717 0.07074 -1.84197 D125 2.36379 0.00007 0.00310 0.06900 0.07195 2.43574 D126 -2.99459 0.00012 0.00147 0.06088 0.06234 -2.93226 D127 1.17560 -0.00012 0.00146 0.06252 0.06407 1.23966 D128 -0.83110 0.00004 0.00094 0.06435 0.06527 -0.76582 D129 0.06910 -0.00016 -0.00230 -0.07356 -0.07594 -0.00684 D130 -2.16130 -0.00006 -0.00214 -0.06903 -0.07115 -2.23245 D131 2.11100 -0.00009 -0.00231 -0.06450 -0.06703 2.04397 D132 2.20119 0.00002 -0.00241 -0.07340 -0.07591 2.12528 D133 -0.02922 0.00012 -0.00225 -0.06887 -0.07112 -0.10033 D134 -2.04010 0.00010 -0.00242 -0.06434 -0.06700 -2.10710 D135 -2.04685 -0.00030 -0.00300 -0.07746 -0.08045 -2.12731 D136 2.00592 -0.00019 -0.00284 -0.07293 -0.07566 1.93026 D137 -0.00496 -0.00022 -0.00301 -0.06840 -0.07154 -0.07650 D138 2.72029 -0.00016 -0.00741 0.03648 0.02942 2.74971 D139 -1.34795 -0.00010 -0.00723 0.04049 0.03293 -1.31501 D140 0.68817 -0.00018 -0.00778 0.03622 0.02841 0.71658 D141 0.54855 0.00012 0.00107 -0.02543 -0.02448 0.52407 D142 -1.59737 -0.00010 0.00125 -0.03228 -0.03054 -1.62791 D143 2.63450 -0.00011 0.00089 -0.02748 -0.02653 2.60797 D144 -0.10620 -0.00019 0.00063 0.00162 0.00224 -0.10395 D145 3.02800 -0.00020 -0.00049 0.00599 0.00550 3.03351 D146 -1.22163 0.00005 -0.00110 0.04682 0.04572 -1.17591 D147 0.83239 0.00015 -0.00126 0.04926 0.04799 0.88038 D148 2.96629 -0.00002 -0.00104 0.04312 0.04209 3.00838 D149 1.91237 0.00005 -0.00224 0.05132 0.04908 1.96144 D150 -2.31680 0.00015 -0.00240 0.05375 0.05135 -2.26545 D151 -0.18290 -0.00003 -0.00218 0.04762 0.04544 -0.13746 D152 0.05407 0.00006 0.00053 -0.00046 0.00006 0.05414 D153 -3.08660 0.00007 -0.00035 0.00433 0.00398 -3.08261 D154 -3.02132 0.00001 -0.00143 0.02219 0.02075 -3.00056 D155 -0.90019 0.00005 -0.00159 0.02481 0.02322 -0.87697 D156 1.16735 0.00004 -0.00204 0.02543 0.02339 1.19074 D157 0.12123 0.00002 -0.00234 0.02714 0.02480 0.14602 D158 2.24236 0.00006 -0.00250 0.02976 0.02726 2.26962 D159 -1.97329 0.00006 -0.00294 0.03038 0.02743 -1.94585 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.494128 0.001800 NO RMS Displacement 0.071200 0.001200 NO Predicted change in Energy=-5.538523D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002885 0.223157 -0.072934 2 6 0 -0.027907 0.154415 1.439656 3 6 0 1.102968 0.144645 2.274288 4 6 0 0.965048 0.254486 3.661074 5 6 0 -0.289014 0.435443 4.254731 6 6 0 -1.400956 0.460181 3.425160 7 6 0 -1.260155 0.245140 2.063488 8 6 0 -2.638259 0.268270 1.434630 9 6 0 -2.501797 0.857902 0.021183 10 6 0 -1.400761 0.011819 -0.690276 11 1 0 -1.370750 0.336417 -1.744372 12 7 0 -1.724265 -1.431643 -0.614785 13 6 0 -3.044540 -1.758554 -0.093024 14 6 0 -3.241123 -1.168700 1.312477 15 1 0 -2.778269 -1.818811 2.060777 16 1 0 -4.316124 -1.138859 1.530299 17 1 0 -3.122042 -2.850721 -0.040614 18 1 0 -3.861925 -1.430072 -0.767329 19 6 0 -1.400848 -2.144949 -1.836951 20 1 0 -1.492691 -3.224338 -1.672357 21 1 0 -2.052006 -1.872618 -2.692106 22 1 0 -0.364571 -1.940545 -2.128144 23 6 0 -2.221869 2.333845 0.047816 24 6 0 -2.574756 3.116776 1.068936 25 6 0 -3.321264 2.654544 2.290076 26 6 0 -3.370673 1.100294 2.522709 27 1 0 -4.407542 0.796875 2.666201 28 8 0 -2.693675 0.755119 3.770081 29 1 0 -4.359634 3.002533 2.231523 30 8 0 -2.715418 3.331000 3.411702 31 6 0 -3.484685 3.449325 4.523953 32 8 0 -4.648528 3.119376 4.575257 33 6 0 -2.680236 4.035742 5.657570 34 1 0 -1.913618 3.312570 5.957744 35 1 0 -2.164314 4.945274 5.335427 36 1 0 -3.338025 4.251755 6.500347 37 1 0 -2.378382 4.186392 1.037342 38 1 0 -1.737722 2.774029 -0.823132 39 1 0 -3.435594 0.707403 -0.540532 40 8 0 -0.378089 0.694177 5.624068 41 6 0 -1.044931 -0.225975 6.402027 42 8 0 -1.502416 -1.255484 5.978141 43 6 0 -1.109845 0.260997 7.828450 44 1 0 -1.508808 -0.531437 8.462416 45 1 0 -0.118170 0.563914 8.177665 46 1 0 -1.763791 1.137928 7.889094 47 1 0 1.839605 0.246924 4.304792 48 1 0 2.098137 0.066220 1.843772 49 1 0 0.396135 1.205905 -0.374039 50 1 0 0.687132 -0.524538 -0.491570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514464 0.000000 3 C 2.593414 1.405554 0.000000 4 C 3.856105 2.435296 1.397949 0.000000 5 C 4.342689 2.841091 2.438100 1.399230 0.000000 6 C 3.776719 2.433307 2.773752 2.386616 1.387521 7 C 2.481945 1.384136 2.374633 2.739323 2.404345 8 C 3.041451 2.612840 3.836286 4.235689 3.674217 9 C 2.585574 2.937192 4.310400 5.062798 4.795603 10 C 1.547901 2.538045 3.882646 4.958849 5.086112 11 H 2.166428 3.460403 4.722890 5.889101 6.096655 12 N 2.452552 3.100636 4.338741 5.325261 5.409080 13 C 3.635159 3.886983 5.140832 5.849989 5.595491 14 C 3.792126 3.477294 4.639082 5.023270 4.465992 15 H 4.056743 3.441497 4.354853 4.568580 4.011419 16 H 4.804090 4.479909 5.618492 5.862797 5.110633 17 H 4.383485 4.560232 5.672892 6.328436 6.105319 18 H 4.260529 4.699052 6.031694 6.763738 6.439482 19 C 3.269579 4.231808 5.330443 6.448490 6.708441 20 H 4.084130 4.821430 5.802025 6.825553 7.069173 21 H 3.933816 5.027653 6.219990 7.347794 7.529530 22 H 3.006746 4.151072 5.087544 6.332542 6.811177 23 C 3.069058 3.391255 4.561175 5.247457 5.003798 24 C 4.039942 3.924214 4.879763 5.238520 4.750100 25 C 4.748203 4.221382 5.086617 5.100234 4.240144 26 C 4.345989 3.638925 4.581314 4.561769 3.597019 27 H 5.223397 4.593296 5.562797 5.490781 4.429032 28 O 4.724742 3.591385 4.126084 3.694424 2.473756 29 H 5.662775 5.244301 6.165174 6.160164 5.220466 30 O 5.402828 4.604604 5.101631 4.803431 3.870708 31 C 6.610800 5.684948 6.085101 5.545420 4.400941 32 O 7.185360 6.322430 6.871912 6.368325 5.129483 33 C 7.387395 6.315880 6.395299 5.618895 4.544012 34 H 7.041771 5.826060 5.718688 4.786783 3.717184 35 H 7.499701 6.534034 6.564430 5.882165 5.002323 36 H 8.402339 7.304497 7.379047 6.523501 5.376197 37 H 4.755038 4.684382 5.475906 5.789851 5.365321 38 H 3.177965 3.860837 4.957539 5.810436 5.775156 39 H 3.503752 3.979859 5.370145 6.101170 5.741905 40 O 5.729121 4.233589 3.703585 2.418821 1.396410 41 C 6.574553 5.079779 4.667875 3.432737 2.370604 42 O 6.408417 4.975925 4.739927 3.706371 2.702169 43 C 7.979440 6.480636 5.979866 4.655347 3.670922 44 H 8.700967 7.209897 6.750658 5.458070 4.486353 45 H 8.258520 6.751044 6.042915 4.654966 3.928754 46 H 8.206816 6.750988 6.382081 5.109128 3.984601 47 H 4.747482 3.421280 2.162415 1.085947 2.137537 48 H 2.844024 2.165906 1.087133 2.149865 3.412849 49 H 1.100502 2.138910 2.939307 4.184614 4.742210 50 H 1.096584 2.168385 2.875882 4.234213 4.939817 6 7 8 9 10 6 C 0.000000 7 C 1.385720 0.000000 8 C 2.351587 1.514982 0.000000 9 C 3.599597 2.467421 1.537569 0.000000 10 C 4.139788 2.767205 2.472326 1.560228 0.000000 11 H 5.171102 3.810560 3.423051 2.160648 1.103351 12 N 4.472660 3.193767 2.815172 2.500205 1.481194 13 C 4.472334 3.442291 2.570371 2.674595 2.488562 14 C 3.240818 2.546998 1.563090 2.514192 2.965060 15 H 2.992046 2.562142 2.183477 3.376562 3.580087 16 H 3.826961 3.396865 2.191893 3.091321 3.841140 17 H 5.092721 4.180697 3.484035 3.760640 3.402794 18 H 5.215975 4.193933 3.038149 2.776063 2.853475 19 C 5.871671 4.576652 4.249477 3.698900 2.442644 20 H 6.290372 5.103713 4.812900 4.533327 3.383141 21 H 6.579267 5.265700 4.685834 3.875563 2.825340 22 H 6.138141 4.811348 4.768845 4.125367 2.636831 23 C 3.948540 3.057862 2.522545 1.502490 2.571148 24 C 3.739932 3.311133 2.872585 2.491108 3.756840 25 C 3.129094 3.178796 2.625373 3.007877 4.422084 26 C 2.259192 2.323028 1.553257 2.659198 3.922831 27 H 3.119125 3.251726 2.219583 3.260630 4.574165 28 O 1.370066 2.286377 2.386300 3.755213 4.703075 29 H 4.079473 4.151894 3.327816 3.596749 5.122129 30 O 3.157466 3.668515 3.646242 4.202079 5.437969 31 C 3.805819 4.611857 4.514362 5.287389 6.583872 32 O 4.352099 5.104046 4.693987 5.519267 6.923203 33 C 4.405093 5.413198 5.659401 6.472972 7.623920 34 H 3.848757 5.000137 5.500130 6.450900 7.440037 35 H 4.934359 5.797789 6.108618 6.712801 7.825030 36 H 5.252147 6.328999 6.482230 7.361867 8.569429 37 H 4.532294 4.223373 3.946778 3.482335 4.622496 38 H 4.849257 3.867289 3.491029 2.228951 2.785857 39 H 4.464033 3.424492 2.174821 1.100068 2.155646 40 O 2.436433 3.695592 4.779242 5.994103 6.432916 41 C 3.075597 4.369347 5.240039 6.634186 7.105204 42 O 3.077582 4.199413 4.924983 6.399259 6.788533 43 C 4.417396 5.766943 6.573967 7.952814 8.527334 44 H 5.135064 6.450673 7.162749 8.612242 9.169437 45 H 4.923678 6.228074 7.204636 8.502724 8.977206 46 H 4.529646 5.915100 6.571233 7.907407 8.660572 47 H 3.364590 3.825174 5.318792 6.129467 5.958686 48 H 3.860006 3.370224 4.758327 5.010787 4.320491 49 H 4.268437 3.099662 3.654859 2.945389 2.180523 50 H 4.546488 3.303430 3.923903 3.513307 2.164823 11 12 13 14 15 11 H 0.000000 12 N 2.127669 0.000000 13 C 3.149195 1.456788 0.000000 14 C 3.886901 2.466645 1.536881 0.000000 15 H 4.594048 2.901630 2.171034 1.093998 0.000000 16 H 4.644905 3.377106 2.153166 1.097253 1.763163 17 H 4.015927 2.072977 1.096167 2.161997 2.366192 18 H 3.206408 2.143097 1.109372 2.186162 3.053459 19 C 2.483275 1.451583 2.427407 3.776052 4.146798 20 H 3.563570 2.094240 2.655382 4.023916 4.191003 21 H 2.498428 2.148751 2.784486 4.236293 4.808352 22 H 2.518776 2.097142 3.370025 4.550623 4.836095 23 C 2.815326 3.855586 4.176644 3.860838 4.648241 24 C 4.134577 4.924060 5.033854 4.343807 5.038371 25 C 5.045294 5.261706 5.023064 3.947064 4.512020 26 C 4.774011 4.354909 3.888629 2.574836 3.014216 27 H 5.374689 4.788646 4.000164 2.656423 3.140523 28 O 5.686356 4.994871 4.622255 3.168691 3.090954 29 H 5.643522 5.891396 5.459023 4.415302 5.076931 30 O 6.112345 6.314883 6.188294 4.993036 5.324425 31 C 7.311007 7.302709 6.973679 5.630192 5.858287 32 O 7.643716 7.496641 6.939728 5.569032 5.848604 33 C 8.377858 8.375477 8.171653 6.802988 6.871850 34 H 8.274950 8.108117 7.975405 6.589580 6.501158 35 H 8.484979 8.732912 8.670882 7.397590 7.540102 36 H 9.336779 9.248261 8.926504 7.503647 7.541544 37 H 4.855468 5.892344 6.088011 5.431118 6.104900 38 H 2.631597 4.210851 4.773378 4.729287 5.522123 39 H 2.418769 2.740379 2.536559 2.644093 3.685193 40 O 7.443607 6.727153 6.768382 5.500645 4.977250 41 C 8.172286 7.151978 6.966557 5.622767 4.938425 42 O 7.885981 6.599010 6.284128 4.979865 4.158230 43 C 9.576675 8.633121 8.400678 7.003163 6.354156 44 H 10.244548 9.124274 8.778373 7.384352 6.652056 45 H 10.003377 9.158001 9.075340 7.738579 7.083066 46 H 9.674739 8.883705 8.587440 7.124250 6.613679 47 H 6.848852 6.302460 6.871506 6.063971 5.534223 48 H 4.998096 4.785275 5.790346 5.505907 5.232568 49 H 2.399105 3.392744 4.550300 4.659693 5.015384 50 H 2.558444 2.579313 3.950571 4.370437 4.494287 16 17 18 19 20 16 H 0.000000 17 H 2.612294 0.000000 18 H 2.360127 1.758916 0.000000 19 C 4.566117 2.586010 2.777056 0.000000 20 H 4.751632 2.336013 3.106724 1.095722 0.000000 21 H 4.846993 3.021931 2.678884 1.108811 1.783219 22 H 5.444418 3.576289 3.787333 1.095648 1.768762 23 C 4.317792 5.262875 4.185847 4.928084 5.863795 24 C 4.621216 6.094395 5.069763 6.124376 6.992516 25 C 3.994610 5.981618 5.130705 6.614793 7.321599 26 C 2.625368 4.716245 4.179526 5.780869 6.310930 27 H 2.246262 4.720627 4.128695 6.162216 6.594664 28 O 3.352032 5.263743 5.169910 6.443649 6.848254 29 H 4.200563 6.399596 5.374831 7.197462 7.888825 30 O 5.107012 7.092074 6.437903 7.698212 8.385414 31 C 5.541181 7.788284 7.207530 8.723496 9.322021 32 O 5.245457 7.699253 7.061122 8.909374 9.446412 33 C 6.818136 8.949183 8.517678 9.798245 10.384934 34 H 6.722315 8.684858 8.456664 9.529151 10.056182 35 H 7.491726 9.518226 8.987245 10.114206 10.784372 36 H 7.397078 9.657950 9.239954 10.685551 11.228994 37 H 5.688247 7.157932 6.082961 7.021611 7.940141 38 H 5.243804 5.845211 4.710607 5.033653 6.063137 39 H 2.910732 3.606728 2.191346 3.735881 4.529292 40 O 5.968843 7.223864 7.582843 8.048197 8.356729 41 C 5.938669 7.260256 7.796472 8.466988 8.624752 42 O 5.264395 6.433769 7.148366 7.866201 7.899785 43 C 7.204619 8.697926 9.182652 9.964599 10.127165 44 H 7.503614 8.960085 9.567283 10.425547 10.486448 45 H 8.044236 9.392715 9.899728 10.453503 10.642514 46 H 7.220279 8.979668 9.269868 10.271560 10.513049 47 H 6.892837 7.286693 7.813205 7.344562 7.673341 48 H 6.534006 6.269747 6.676757 5.538943 6.007078 49 H 5.597304 5.380052 5.023359 4.074000 4.988020 50 H 5.431198 4.486010 4.646499 2.965711 3.665352 21 22 23 24 25 21 H 0.000000 22 H 1.780479 0.000000 23 C 5.022982 5.143420 0.000000 24 C 6.269988 6.378302 1.334240 0.000000 25 C 6.850427 7.026916 2.517787 1.504033 0.000000 26 C 6.145842 6.317736 2.994411 2.610199 1.572340 27 H 6.433210 6.842867 3.741040 3.360401 2.184582 28 O 7.005470 6.890602 4.070655 3.589951 2.488392 29 H 7.303037 7.707220 3.128220 2.133178 1.096693 30 O 8.048243 8.000348 3.543112 2.356741 1.443152 31 C 9.080041 9.112421 4.782761 3.588272 2.376676 32 O 9.191109 9.428185 5.196485 4.073674 2.683234 33 C 10.247949 10.084426 5.880127 4.680938 3.695759 34 H 10.085893 9.766082 5.998348 4.937194 3.983247 35 H 10.532690 10.313025 5.897602 4.659916 3.982480 36 H 11.120385 11.028911 6.823441 5.600980 4.503081 37 H 7.122282 7.184365 2.106085 1.087953 2.192015 38 H 5.018283 5.080926 1.089362 2.097147 3.494846 39 H 3.633193 4.354690 2.112958 3.022665 3.437553 40 O 8.862798 8.187719 6.097756 5.607455 4.860126 41 C 9.296714 8.727340 6.950817 6.477361 5.512460 42 O 8.709540 8.214369 6.969193 6.660845 5.674359 43 C 10.775996 10.224285 8.128442 7.482811 6.425965 44 H 11.247986 10.744991 8.917611 8.313197 7.178666 45 H 11.306119 10.608616 8.582113 7.942666 7.020987 46 H 11.004919 10.572600 7.945168 7.147591 6.006234 47 H 8.282129 7.143254 6.242808 6.180080 6.040719 48 H 6.446470 5.086075 5.199042 5.634021 6.022335 49 H 4.565537 3.681807 2.881693 3.815731 4.797408 50 H 3.763317 2.406144 4.113828 5.131692 5.823346 26 27 28 29 30 26 C 0.000000 27 H 1.089839 0.000000 28 O 1.460620 2.039028 0.000000 29 H 2.163642 2.248592 3.192718 0.000000 30 O 2.489120 3.137012 2.600782 2.050405 0.000000 31 C 3.088029 3.367254 2.907364 2.494072 1.357525 32 O 3.150009 3.016053 3.171666 2.364361 2.266177 33 C 4.349817 4.735201 3.784875 3.952936 2.354107 34 H 4.337815 4.835559 3.454694 4.468092 2.669373 35 H 4.914322 5.419046 4.504213 4.269415 2.571054 36 H 5.074877 5.270743 4.482856 4.563672 3.282553 37 H 3.565804 4.273113 4.397830 2.598644 2.546149 38 H 4.081981 4.817937 5.107588 4.032065 4.381772 39 H 3.089017 3.351988 4.374256 3.715610 4.798132 40 O 4.328847 4.999601 2.966971 5.717567 4.160589 41 C 4.713509 5.129305 3.256998 6.229256 4.938080 42 O 4.580402 4.860132 3.215144 6.350713 5.393868 43 C 5.828092 6.149048 4.384408 7.028709 5.613416 44 H 6.434998 6.615374 5.007708 7.709746 6.471788 45 H 6.545610 6.987791 5.108481 7.700227 6.092362 46 H 5.601926 5.863817 4.239987 6.497943 5.075647 47 H 5.572347 6.481841 4.592908 7.093828 5.572914 48 H 5.606973 6.598038 5.210251 7.104583 6.023911 49 H 4.753014 5.699620 5.188822 5.712632 5.341314 50 H 5.309589 6.137862 5.588296 6.732407 6.455854 31 32 33 34 35 31 C 0.000000 32 O 1.210797 0.000000 33 C 1.508679 2.425964 0.000000 34 H 2.131364 3.070558 1.095803 0.000000 35 H 2.154004 3.175387 1.094167 1.765177 0.000000 36 H 2.138115 2.589531 1.090698 1.790369 1.793211 37 H 3.731438 4.336926 4.632528 5.018956 4.369812 38 H 5.665617 6.142854 6.669314 6.804502 6.544016 39 H 5.759301 5.784472 7.075654 7.164559 7.355447 40 O 4.295583 5.021777 4.057962 3.053715 4.620145 41 C 4.794517 5.245414 4.625004 3.670600 5.397450 42 O 5.308416 5.568259 5.430202 4.586570 6.269019 43 C 5.169623 5.592483 4.628989 3.668472 5.410131 44 H 5.938186 6.188399 5.486212 4.605827 6.340514 45 H 5.745315 6.327075 4.996864 3.963180 5.609041 46 H 4.430374 4.819684 3.770530 2.912324 4.601904 47 H 6.217031 7.100704 6.050959 5.120266 6.258440 48 H 7.056676 7.893051 7.289376 6.599829 7.359709 49 H 6.639580 7.321580 7.338415 7.061479 7.289499 50 H 7.638790 8.210975 8.363446 7.942352 8.485487 36 37 38 39 40 36 H 0.000000 37 H 5.547036 0.000000 38 H 7.640549 2.422102 0.000000 39 H 7.883269 3.963679 2.689530 0.000000 40 O 4.710143 6.102032 6.909470 6.881192 0.000000 41 C 5.031700 7.072971 7.853847 7.401729 1.377163 42 O 5.828537 7.402217 7.908834 7.076949 2.278301 43 C 4.759705 7.945883 9.031026 8.697601 2.362713 44 H 5.484038 8.840011 9.859001 9.289796 3.291940 45 H 5.175040 8.319563 9.408608 9.329140 2.570094 46 H 3.755363 7.524451 8.864558 8.604584 2.692104 47 H 6.904128 6.632273 6.743822 7.177529 2.618911 48 H 8.291819 6.137212 5.399854 6.059555 4.562529 49 H 8.395138 4.309669 2.685897 3.867605 6.069480 50 H 9.375594 5.824759 4.107359 4.303132 6.326215 41 42 43 44 45 41 C 0.000000 42 O 1.203686 0.000000 43 C 1.508655 2.424350 0.000000 44 H 2.133938 2.587645 1.090429 0.000000 45 H 2.153068 3.172420 1.094134 1.792972 0.000000 46 H 2.142045 3.073838 1.095596 1.783394 1.766589 47 H 3.597580 4.028204 4.595174 5.394771 4.351151 48 H 5.544542 5.639493 6.793045 7.561329 6.728887 49 H 7.074039 7.071996 8.392953 9.204896 8.591177 50 H 7.114131 6.869174 8.548036 9.219331 8.774330 46 47 48 49 50 46 H 0.000000 47 H 5.159998 0.000000 48 H 7.253204 2.481151 0.000000 49 H 8.541035 4.989460 3.019004 0.000000 50 H 8.888551 4.992838 2.791730 1.758672 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.784540 -0.731605 1.615331 2 6 0 1.386332 -1.202083 1.272891 3 6 0 0.653576 -2.160288 1.994343 4 6 0 -0.691952 -2.397913 1.698793 5 6 0 -1.364011 -1.654267 0.722487 6 6 0 -0.640317 -0.698567 0.023832 7 6 0 0.717649 -0.546137 0.253857 8 6 0 1.242200 0.516720 -0.689728 9 6 0 2.374014 1.268886 0.029552 10 6 0 3.377212 0.174327 0.508975 11 1 0 4.257539 0.696948 0.920406 12 7 0 3.785260 -0.688947 -0.623363 13 6 0 3.351230 -0.250213 -1.942970 14 6 0 1.821855 -0.109383 -1.999402 15 1 0 1.360528 -1.087165 -2.166590 16 1 0 1.561830 0.522157 -2.858184 17 1 0 3.671443 -1.006794 -2.668663 18 1 0 3.837887 0.695494 -2.258422 19 6 0 5.189949 -1.051840 -0.575925 20 1 0 5.399853 -1.822834 -1.325669 21 1 0 5.872596 -0.198245 -0.762557 22 1 0 5.437306 -1.468369 0.406807 23 6 0 1.857148 2.153236 1.128757 24 6 0 0.616245 2.643429 1.137027 25 6 0 -0.404168 2.421451 0.054623 26 6 0 -0.094324 1.260655 -0.959676 27 1 0 -0.169222 1.648916 -1.975251 28 8 0 -1.119329 0.224088 -0.868545 29 1 0 -0.511689 3.340543 -0.533974 30 8 0 -1.662713 2.204896 0.726824 31 6 0 -2.779945 2.448722 -0.004761 32 8 0 -2.764573 2.924145 -1.118209 33 6 0 -4.010656 2.039165 0.765773 34 1 0 -4.013448 0.948653 0.873290 35 1 0 -3.996784 2.467528 1.772507 36 1 0 -4.903482 2.362213 0.229000 37 1 0 0.289190 3.303189 1.937898 38 1 0 2.545187 2.421720 1.929524 39 1 0 2.913488 1.908344 -0.684739 40 8 0 -2.741905 -1.809727 0.557555 41 6 0 -3.186538 -2.283848 -0.656565 42 8 0 -2.456463 -2.618545 -1.553130 43 6 0 -4.694904 -2.305983 -0.676112 44 1 0 -5.036618 -2.813632 -1.578642 45 1 0 -5.084406 -2.809641 0.213689 46 1 0 -5.078652 -1.279812 -0.669729 47 1 0 -1.256989 -3.138435 2.257041 48 1 0 1.126542 -2.715085 2.800793 49 1 0 2.748505 -0.179575 2.566683 50 1 0 3.461631 -1.579140 1.775736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3064717 0.1691374 0.1364020 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2709.6561340877 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 2.96D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.012620 -0.000704 -0.004261 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) = -1244.93639803 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 0.000068524 -0.000022975 0.000032214 2 6 0.000083533 -0.000032066 -0.000131246 3 6 -0.000019122 -0.000028873 -0.000088433 4 6 0.000071730 -0.000029975 0.000073080 5 6 -0.000012696 0.000114165 0.000294710 6 6 0.000002457 0.000175257 -0.000036801 7 6 0.000036478 0.000180940 -0.000042593 8 6 -0.000025087 0.000111428 -0.000071616 9 6 -0.000325853 0.000052302 0.000196183 10 6 0.000076546 -0.000042417 -0.000088090 11 1 0.000001990 0.000013408 -0.000023558 12 7 0.000090361 0.000004508 0.000159728 13 6 -0.000143683 -0.000074891 -0.000097453 14 6 -0.000007542 -0.000009456 0.000144643 15 1 -0.000008767 0.000022998 0.000018463 16 1 -0.000024281 0.000022250 0.000004317 17 1 -0.000022627 0.000012150 -0.000034769 18 1 0.000061259 0.000028044 -0.000020657 19 6 0.000020819 -0.000085183 -0.000082671 20 1 -0.000002249 0.000001769 0.000004202 21 1 0.000014937 0.000025009 0.000027040 22 1 -0.000052554 0.000027086 0.000016516 23 6 0.000051508 0.000054680 -0.000246338 24 6 0.000152674 -0.000276938 0.000226393 25 6 -0.000121126 0.000577027 -0.000333421 26 6 -0.000062273 0.000040295 0.000155379 27 1 -0.000018733 -0.000045291 0.000034541 28 8 -0.000148471 -0.000443970 -0.000124982 29 1 0.000046617 -0.000002366 -0.000105978 30 8 0.000274652 -0.000255837 -0.000040236 31 6 -0.000291775 0.000077082 0.000131164 32 8 0.000142267 0.000057897 -0.000051673 33 6 0.000060074 -0.000121405 0.000195469 34 1 0.000063311 -0.000115495 -0.000151150 35 1 0.000000595 0.000018199 -0.000008065 36 1 0.000002867 0.000014637 -0.000015949 37 1 -0.000087905 0.000027977 0.000097472 38 1 -0.000015483 -0.000034029 -0.000042087 39 1 0.000120611 -0.000108946 0.000111196 40 8 -0.000006460 0.000008731 -0.000034410 41 6 -0.000127213 0.000144975 -0.000082577 42 8 0.000046704 -0.000022499 -0.000018105 43 6 0.000063154 -0.000051174 0.000087614 44 1 0.000018904 -0.000012134 -0.000019052 45 1 -0.000012887 0.000048414 -0.000010753 46 1 -0.000012486 -0.000021933 -0.000027411 47 1 -0.000012296 0.000006264 -0.000000617 48 1 0.000006420 0.000011436 0.000023222 49 1 -0.000038920 -0.000024784 0.000016567 50 1 0.000021497 -0.000016289 -0.000019424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577027 RMS 0.000115045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000744358 RMS 0.000103942 Search for a local minimum. Step number 26 out of a maximum of 300 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 24 25 26 DE= -2.28D-05 DEPred=-5.54D-05 R= 4.12D-01 Trust test= 4.12D-01 RLast= 3.51D-01 DXMaxT set to 3.93D-01 ITU= 0 1 0 -1 1 0 -1 1 1 1 1 0 1 0 -1 1 1 1 0 1 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00116 0.00358 0.00480 0.00549 0.00739 Eigenvalues --- 0.00824 0.00943 0.01030 0.01251 0.01288 Eigenvalues --- 0.01298 0.01558 0.01781 0.01828 0.01893 Eigenvalues --- 0.02218 0.02308 0.02576 0.02649 0.02765 Eigenvalues --- 0.02797 0.02829 0.02885 0.03033 0.03367 Eigenvalues --- 0.03581 0.03689 0.03777 0.04132 0.04214 Eigenvalues --- 0.04506 0.04615 0.04804 0.04878 0.04962 Eigenvalues --- 0.05211 0.05281 0.05582 0.05728 0.05787 Eigenvalues --- 0.06401 0.06584 0.07101 0.07171 0.07278 Eigenvalues --- 0.07314 0.07355 0.07430 0.07503 0.07540 Eigenvalues --- 0.08265 0.08468 0.08854 0.09066 0.09223 Eigenvalues --- 0.09257 0.09360 0.10110 0.10954 0.12470 Eigenvalues --- 0.14993 0.15335 0.15807 0.15905 0.15977 Eigenvalues --- 0.15987 0.15997 0.16007 0.16010 0.16022 Eigenvalues --- 0.16037 0.16052 0.16081 0.16658 0.16795 Eigenvalues --- 0.16851 0.17913 0.18868 0.20018 0.20926 Eigenvalues --- 0.21766 0.22505 0.23709 0.24171 0.24353 Eigenvalues --- 0.24649 0.24845 0.25027 0.25140 0.25257 Eigenvalues --- 0.25481 0.26265 0.26535 0.26955 0.27308 Eigenvalues --- 0.28075 0.28973 0.29930 0.30520 0.30767 Eigenvalues --- 0.30842 0.30963 0.31534 0.31753 0.31883 Eigenvalues --- 0.31919 0.31972 0.31988 0.32042 0.32054 Eigenvalues --- 0.32069 0.32089 0.32098 0.32115 0.32130 Eigenvalues --- 0.32162 0.32188 0.32204 0.32211 0.32239 Eigenvalues --- 0.32623 0.33258 0.33273 0.33356 0.33496 Eigenvalues --- 0.34349 0.35596 0.36394 0.37582 0.39234 Eigenvalues --- 0.43729 0.45993 0.46589 0.50170 0.50607 Eigenvalues --- 0.51417 0.53194 0.54023 0.54697 0.55212 Eigenvalues --- 0.57583 0.61097 0.99642 1.00467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 RFO step: Lambda=-1.20057208D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.48586 0.46396 0.05018 Iteration 1 RMS(Cart)= 0.03667216 RMS(Int)= 0.00028254 Iteration 2 RMS(Cart)= 0.00056374 RMS(Int)= 0.00003162 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00003162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86192 -0.00003 -0.00017 0.00022 0.00003 2.86196 R2 2.92511 0.00007 -0.00005 0.00031 0.00024 2.92535 R3 2.07965 -0.00004 0.00006 -0.00012 -0.00007 2.07958 R4 2.07224 0.00003 0.00004 0.00000 0.00004 2.07229 R5 2.65611 0.00006 -0.00037 0.00047 0.00010 2.65621 R6 2.61564 0.00006 0.00023 -0.00038 -0.00014 2.61550 R7 2.64174 0.00015 0.00048 0.00002 0.00049 2.64223 R8 2.05438 0.00000 0.00004 -0.00007 -0.00004 2.05435 R9 2.64416 0.00008 -0.00016 0.00045 0.00029 2.64445 R10 2.05214 -0.00001 -0.00001 -0.00003 -0.00004 2.05210 R11 2.62203 0.00008 0.00002 -0.00030 -0.00027 2.62176 R12 2.63883 -0.00009 0.00017 0.00000 0.00016 2.63900 R13 2.61863 0.00005 -0.00014 0.00014 -0.00001 2.61862 R14 2.58905 -0.00007 0.00136 0.00002 0.00133 2.59038 R15 2.86290 0.00010 0.00049 -0.00044 0.00010 2.86300 R16 2.90559 -0.00014 -0.00209 0.00014 -0.00192 2.90367 R17 2.95381 0.00001 -0.00007 0.00013 0.00006 2.95387 R18 2.93523 -0.00015 -0.00087 -0.00090 -0.00169 2.93354 R19 2.94840 0.00013 0.00145 -0.00076 0.00067 2.94908 R20 2.83929 0.00006 -0.00152 0.00091 -0.00065 2.83865 R21 2.07883 -0.00014 -0.00006 -0.00016 -0.00022 2.07861 R22 2.08503 0.00003 0.00012 -0.00007 0.00006 2.08509 R23 2.79905 0.00002 0.00004 0.00029 0.00032 2.79937 R24 2.75293 0.00009 0.00060 -0.00015 0.00046 2.75339 R25 2.74309 0.00004 0.00028 -0.00007 0.00022 2.74331 R26 2.90428 0.00011 0.00071 -0.00007 0.00063 2.90492 R27 2.07146 -0.00001 -0.00005 -0.00004 -0.00009 2.07137 R28 2.09641 -0.00003 -0.00031 0.00016 -0.00015 2.09626 R29 2.06736 0.00000 -0.00007 -0.00003 -0.00010 2.06726 R30 2.07351 0.00002 0.00012 0.00000 0.00012 2.07362 R31 2.07061 0.00000 -0.00002 -0.00003 -0.00005 2.07056 R32 2.09535 -0.00002 -0.00008 0.00001 -0.00007 2.09528 R33 2.07047 -0.00004 -0.00014 0.00000 -0.00014 2.07033 R34 2.52135 0.00015 -0.00005 0.00027 0.00018 2.52153 R35 2.05860 0.00001 0.00014 -0.00004 0.00010 2.05870 R36 2.84221 -0.00020 -0.00059 0.00029 -0.00031 2.84190 R37 2.05593 0.00001 0.00025 -0.00010 0.00015 2.05608 R38 2.97129 -0.00003 0.00196 -0.00026 0.00174 2.97303 R39 2.07245 -0.00004 -0.00013 -0.00041 -0.00054 2.07191 R40 2.72716 -0.00002 0.00039 -0.00041 -0.00001 2.72715 R41 2.05950 0.00004 0.00002 0.00035 0.00038 2.05987 R42 2.76017 -0.00014 -0.00034 0.00018 -0.00017 2.76000 R43 2.56535 0.00011 0.00157 -0.00026 0.00131 2.56666 R44 2.28807 -0.00015 -0.00037 0.00001 -0.00037 2.28771 R45 2.85099 -0.00001 -0.00019 0.00004 -0.00015 2.85084 R46 2.07077 0.00008 0.00025 -0.00002 0.00023 2.07099 R47 2.06768 0.00001 -0.00044 0.00026 -0.00018 2.06750 R48 2.06112 -0.00001 0.00007 -0.00003 0.00003 2.06115 R49 2.60246 -0.00010 0.00053 -0.00001 0.00052 2.60298 R50 2.27464 0.00001 -0.00013 0.00001 -0.00013 2.27451 R51 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0.03903 2.16431 D133 -0.10033 0.00000 0.03583 0.00097 0.03680 -0.06353 D134 -2.10710 0.00001 0.03366 0.00094 0.03466 -2.07244 D135 -2.12731 0.00013 0.04038 -0.00107 0.03932 -2.08799 D136 1.93026 0.00005 0.03797 -0.00085 0.03709 1.96735 D137 -0.07650 0.00006 0.03580 -0.00088 0.03495 -0.04155 D138 2.74971 0.00021 -0.01755 0.00631 -0.01134 2.73837 D139 -1.31501 0.00006 -0.01930 0.00537 -0.01384 -1.32886 D140 0.71658 0.00000 -0.01715 0.00474 -0.01240 0.70418 D141 0.52407 0.00014 0.01293 0.00259 0.01555 0.53962 D142 -1.62791 0.00029 0.01611 0.00207 0.01805 -1.60987 D143 2.60797 0.00014 0.01393 0.00160 0.01551 2.62348 D144 -0.10395 -0.00031 -0.00095 -0.00886 -0.00981 -0.11376 D145 3.03351 -0.00053 -0.00299 -0.00922 -0.01221 3.02129 D146 -1.17591 0.00018 -0.02387 0.01075 -0.01312 -1.18903 D147 0.88038 0.00010 -0.02509 0.01106 -0.01403 0.86636 D148 3.00838 0.00015 -0.02198 0.00974 -0.01224 2.99614 D149 1.96144 -0.00005 -0.02596 0.01038 -0.01559 1.94586 D150 -2.26545 -0.00012 -0.02719 0.01069 -0.01649 -2.28195 D151 -0.13746 -0.00008 -0.02408 0.00937 -0.01471 -0.15217 D152 0.05414 0.00005 0.00014 0.00034 0.00048 0.05462 D153 -3.08261 -0.00004 -0.00216 0.00131 -0.00086 -3.08347 D154 -3.00056 0.00007 -0.01114 0.00721 -0.00393 -3.00450 D155 -0.87697 0.00009 -0.01246 0.00783 -0.00463 -0.88160 D156 1.19074 0.00007 -0.01269 0.00790 -0.00479 1.18595 D157 0.14602 -0.00003 -0.01351 0.00820 -0.00531 0.14071 D158 2.26962 0.00000 -0.01484 0.00883 -0.00601 2.26361 D159 -1.94585 -0.00002 -0.01507 0.00889 -0.00617 -1.95203 Item Value Threshold Converged? Maximum Force 0.000744 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.254055 0.001800 NO RMS Displacement 0.036682 0.001200 NO Predicted change in Energy=-3.847273D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006189 0.248135 -0.069565 2 6 0 -0.040674 0.180140 1.442997 3 6 0 1.086471 0.180551 2.282802 4 6 0 0.941240 0.286651 3.669394 5 6 0 -0.317409 0.452419 4.258117 6 6 0 -1.425746 0.465892 3.423719 7 6 0 -1.276208 0.257764 2.061910 8 6 0 -2.652495 0.268451 1.428628 9 6 0 -2.519248 0.852454 0.013640 10 6 0 -1.405396 0.015796 -0.689753 11 1 0 -1.376481 0.334048 -1.745845 12 7 0 -1.711596 -1.431111 -0.605236 13 6 0 -3.031294 -1.770447 -0.089305 14 6 0 -3.243509 -1.173878 1.311445 15 1 0 -2.781683 -1.815797 2.067338 16 1 0 -4.320412 -1.150459 1.520805 17 1 0 -3.095930 -2.863085 -0.030587 18 1 0 -3.848116 -1.456081 -0.770855 19 6 0 -1.372389 -2.149106 -1.820491 20 1 0 -1.450782 -3.228368 -1.648458 21 1 0 -2.022514 -1.891503 -2.680931 22 1 0 -0.337472 -1.932886 -2.107671 23 6 0 -2.259177 2.331814 0.031036 24 6 0 -2.609912 3.115847 1.052179 25 6 0 -3.330790 2.654236 2.288655 26 6 0 -3.391571 1.098193 2.512662 27 1 0 -4.431019 0.798219 2.645874 28 8 0 -2.724647 0.743382 3.762648 29 1 0 -4.365285 3.016393 2.260932 30 8 0 -2.685556 3.313110 3.398710 31 6 0 -3.428014 3.446083 4.528238 32 8 0 -4.600163 3.152430 4.601658 33 6 0 -2.580425 3.994303 5.649363 34 1 0 -1.841880 3.236298 5.934014 35 1 0 -2.029874 4.880828 5.320784 36 1 0 -3.213869 4.235909 6.503784 37 1 0 -2.427982 4.187781 1.011284 38 1 0 -1.792836 2.773852 -0.848710 39 1 0 -3.448917 0.686162 -0.550239 40 8 0 -0.416115 0.707722 5.627527 41 6 0 -1.070442 -0.225315 6.401239 42 8 0 -1.507842 -1.261679 5.973067 43 6 0 -1.148628 0.256927 7.828536 44 1 0 -1.540399 -0.542388 8.458246 45 1 0 -0.162285 0.570926 8.183195 46 1 0 -1.813346 1.125669 7.888566 47 1 0 1.813091 0.287751 4.316782 48 1 0 2.084453 0.113325 1.856975 49 1 0 0.373078 1.236207 -0.371054 50 1 0 0.690104 -0.490012 -0.485335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514482 0.000000 3 C 2.594630 1.405606 0.000000 4 C 3.857321 2.435641 1.398209 0.000000 5 C 4.343665 2.841764 2.438578 1.399382 0.000000 6 C 3.776983 2.433792 2.773868 2.386442 1.387376 7 C 2.481175 1.384061 2.374238 2.738963 2.404270 8 C 3.041042 2.613353 3.836301 4.235126 3.673211 9 C 2.586038 2.939114 4.312975 5.065535 4.798302 10 C 1.548029 2.537340 3.882347 4.958046 5.084857 11 H 2.166794 3.460748 4.724372 5.890577 6.097804 12 N 2.452595 3.095701 4.332135 5.316080 5.398486 13 C 3.636801 3.885427 5.137049 5.842987 5.586268 14 C 3.795992 3.479773 4.639691 5.020478 4.459796 15 H 4.065654 3.447709 4.358262 4.565855 4.002121 16 H 4.806024 4.482489 5.620196 5.862312 5.107458 17 H 4.384942 4.557111 5.666389 6.317392 6.091448 18 H 4.261053 4.698402 6.029389 6.759502 6.434193 19 C 3.267876 4.224832 5.320743 6.436198 6.695551 20 H 4.082380 4.812839 5.789057 6.808574 7.051267 21 H 3.932283 5.022566 6.212715 7.338584 7.520089 22 H 3.003411 4.142488 5.076463 6.319488 6.798039 23 C 3.070472 3.397807 4.570748 5.259564 5.017051 24 C 4.032550 3.920727 4.877872 5.240691 4.756833 25 C 4.733234 4.202518 5.062741 5.075642 4.219863 26 C 4.341809 3.635315 4.576872 4.557398 3.593621 27 H 5.220664 4.593916 5.563814 5.492765 4.431783 28 O 4.724526 3.591899 4.126905 3.695406 2.474863 29 H 5.665350 5.235992 6.145252 6.131433 5.191148 30 O 5.348085 4.542655 5.028555 4.731424 3.811857 31 C 6.563197 5.626648 6.007183 5.459853 4.325604 32 O 7.166580 6.292900 6.822534 6.307848 5.074452 33 C 7.305245 6.220265 6.270930 5.483528 4.427386 34 H 6.952830 5.723083 5.589649 4.644854 3.589237 35 H 7.390062 6.410197 6.405743 5.714986 4.865450 36 H 8.330695 7.220111 7.263301 6.394946 5.267571 37 H 4.749119 4.684741 5.479601 5.799657 5.380462 38 H 3.190364 3.879347 4.982167 5.837346 5.800485 39 H 3.503611 3.980598 5.371359 6.102326 5.742932 40 O 5.730281 4.234335 3.704438 2.419503 1.396498 41 C 6.574808 5.080254 4.666747 3.431028 2.370518 42 O 6.406864 4.975235 4.735878 3.701653 2.701170 43 C 7.980304 6.481402 5.979688 4.654771 3.671108 44 H 8.700707 7.210059 6.749756 5.457008 4.486249 45 H 8.260546 6.752613 6.043710 4.655425 3.929930 46 H 8.207785 6.751426 6.381754 5.108141 3.983874 47 H 4.748830 3.421501 2.162532 1.085926 2.137659 48 H 2.846140 2.166104 1.087113 2.149847 3.413123 49 H 1.100466 2.139450 2.943856 4.189234 4.745558 50 H 1.096607 2.168317 2.875646 4.234152 4.939999 6 7 8 9 10 6 C 0.000000 7 C 1.385714 0.000000 8 C 2.350380 1.515033 0.000000 9 C 3.601918 2.468646 1.536556 0.000000 10 C 4.138074 2.765300 2.471159 1.560585 0.000000 11 H 5.171480 3.809839 3.421958 2.161123 1.103382 12 N 4.462377 3.186774 2.812544 2.499996 1.481365 13 C 4.463220 3.438269 2.569964 2.674397 2.488925 14 C 3.233390 2.546187 1.563120 2.512941 2.966274 15 H 2.980678 2.562448 2.183742 3.377293 3.584752 16 H 3.822665 3.397508 2.191746 3.086648 3.839796 17 H 5.079748 4.174881 3.483168 3.760286 3.402993 18 H 5.211172 4.192438 3.039942 2.776808 2.853048 19 C 5.860274 4.568951 4.247356 3.699823 2.442634 20 H 6.274964 5.094156 4.810438 4.534016 3.383161 21 H 6.571164 5.260310 4.685163 3.877726 2.825494 22 H 6.126561 4.802664 4.765567 4.125315 2.635966 23 C 3.960628 3.064696 2.522980 1.502147 2.571462 24 C 3.748161 3.311640 2.872488 2.491933 3.754397 25 C 3.115512 3.164774 2.625205 3.013422 4.420342 26 C 2.257055 2.320400 1.552364 2.658278 3.920706 27 H 3.122043 3.253604 2.219344 3.253685 4.570885 28 O 1.370772 2.286112 2.382942 3.756214 4.700391 29 H 4.061775 4.146328 3.343287 3.625025 5.145004 30 O 3.113582 3.620557 3.626605 4.188220 5.406165 31 C 3.756404 4.569290 4.506257 5.285296 6.563937 32 O 4.322262 5.087051 4.709445 5.538051 6.931381 33 C 4.328563 5.341584 5.630433 6.452622 7.575856 34 H 3.761634 4.917808 5.455613 6.418128 7.378105 35 H 4.843086 5.706224 6.067170 6.680798 7.757903 36 H 5.186252 6.269802 6.466303 7.352022 8.533868 37 H 4.547172 4.227934 3.947876 3.482531 4.620028 38 H 4.869814 3.881921 3.493182 2.227801 2.789669 39 H 4.464760 3.424545 2.173634 1.099953 2.155187 40 O 2.436105 3.695382 4.777563 5.996652 6.431599 41 C 3.077276 4.370982 5.241522 6.637924 7.102991 42 O 3.080652 4.202322 4.929854 6.403692 6.784954 43 C 4.418469 5.768037 6.574236 7.956497 8.525568 44 H 5.135780 6.451601 7.163082 8.614818 9.166007 45 H 4.925442 6.229689 7.205333 8.507418 8.976787 46 H 4.529944 5.915378 6.570372 7.911220 8.659434 47 H 3.364426 3.824803 5.318201 6.132298 5.958020 48 H 3.860115 3.370000 4.758804 5.013806 4.321386 49 H 4.269597 3.097872 3.650959 2.942925 2.180353 50 H 4.546567 3.303635 3.925746 3.514417 2.165351 11 12 13 14 15 11 H 0.000000 12 N 2.128162 0.000000 13 C 3.148242 1.457030 0.000000 14 C 3.886729 2.467102 1.537215 0.000000 15 H 4.597477 2.904431 2.171513 1.093945 0.000000 16 H 4.641282 3.377090 2.153756 1.097315 1.763252 17 H 4.015006 2.072958 1.096122 2.162464 2.365767 18 H 3.203771 2.143076 1.109295 2.186587 3.053198 19 C 2.484279 1.451697 2.427417 3.776398 4.148785 20 H 3.564521 2.094390 2.656033 4.024403 4.192110 21 H 2.498964 2.148753 2.783669 4.236139 4.809171 22 H 2.519811 2.096975 3.369995 4.550989 4.839274 23 C 2.815587 3.855424 4.176026 3.859824 4.649970 24 C 4.133848 4.922278 5.035515 4.344008 5.037972 25 C 5.047751 5.261792 5.032118 3.951837 4.509068 26 C 4.772776 4.352124 3.889618 2.574326 3.010252 27 H 5.369623 4.789038 4.004807 2.660836 3.144534 28 O 5.685825 4.983282 4.609871 3.154917 3.070298 29 H 5.672935 5.919230 5.496998 4.440527 5.088746 30 O 6.087277 6.283933 6.174815 4.980066 5.299763 31 C 7.297785 7.285991 6.977913 5.632569 5.844754 32 O 7.656776 7.514281 6.978625 5.602050 5.866254 33 C 8.338828 8.325262 8.146652 6.779920 6.828519 34 H 8.223131 8.035140 7.922283 6.540823 6.431025 35 H 8.428368 8.663694 8.631996 7.362552 7.482975 36 H 9.308969 9.214668 8.920677 7.498471 7.516116 37 H 4.853728 5.890525 6.088986 5.431627 6.106005 38 H 2.632651 4.212789 4.770863 4.728140 5.526847 39 H 2.418357 2.739371 2.534126 2.639661 3.681943 40 O 7.445036 6.715669 6.757414 5.492098 4.963770 41 C 8.171996 7.138327 6.954101 5.614979 4.923482 42 O 7.883223 6.583639 6.271531 4.975035 4.145412 43 C 9.577403 8.619450 8.387305 6.993440 6.336755 44 H 10.242973 9.108559 8.763077 7.374017 6.633707 45 H 10.005810 9.145766 9.063526 7.730410 7.068338 46 H 9.676745 8.870860 8.574224 7.112792 6.593679 47 H 6.850617 6.293184 6.864244 6.061156 5.531443 48 H 5.000709 4.780978 5.788563 5.508327 5.238802 49 H 2.401021 3.393419 4.550725 4.660367 5.021255 50 H 2.557095 2.582287 3.955395 4.378287 4.508564 16 17 18 19 20 16 H 0.000000 17 H 2.615198 0.000000 18 H 2.359698 1.758818 0.000000 19 C 4.566442 2.585366 2.776913 0.000000 20 H 4.753599 2.336118 3.107796 1.095695 0.000000 21 H 4.846036 3.020019 2.677836 1.108773 1.783279 22 H 5.444432 3.576121 3.786693 1.095572 1.768788 23 C 4.312114 5.262217 4.185201 4.928813 5.864284 24 C 4.620258 6.095590 5.075345 6.124004 6.991859 25 C 4.005577 5.989563 5.150042 6.617591 7.323955 26 C 2.627349 4.716698 4.185001 5.779123 6.308780 27 H 2.252856 4.727690 4.134692 6.163632 6.598219 28 O 3.340503 5.247198 5.162603 6.431682 6.832100 29 H 4.232311 6.436659 5.427912 7.231724 7.923049 30 O 5.111040 7.076289 6.440653 7.668134 8.354012 31 C 5.565000 7.790941 7.231050 8.708507 9.306412 32 O 5.299507 7.739951 7.118136 8.931339 9.470857 33 C 6.822105 8.919156 8.516627 9.746771 10.329630 34 H 6.697998 8.622736 8.426071 9.452796 9.971898 35 H 7.487512 9.473217 8.976107 10.042414 10.708162 36 H 7.420747 9.649230 9.258585 10.651433 11.192987 37 H 5.686625 7.158656 6.086541 7.020638 7.939043 38 H 5.234832 5.843154 4.703465 5.035539 6.064920 39 H 2.902051 3.604412 2.190259 3.736878 4.530140 40 O 5.963350 7.207380 7.576277 8.034233 8.336864 41 C 5.936061 7.240774 7.789043 8.449200 8.600035 42 O 5.267405 6.413298 7.141090 7.845089 7.871389 43 C 7.199196 8.677112 9.174484 9.946999 10.102079 44 H 7.498421 8.936756 9.557024 10.404913 10.457915 45 H 8.039940 9.373629 9.892883 10.437273 10.618675 46 H 7.212109 8.959250 9.262359 10.255944 10.490182 47 H 6.892445 7.275017 7.808602 7.331554 7.655067 48 H 6.537006 6.265642 6.675620 5.531013 5.996070 49 H 5.595012 5.380905 5.022623 4.075276 4.989054 50 H 5.437467 4.491361 4.648683 2.964644 3.665357 21 22 23 24 25 21 H 0.000000 22 H 1.780367 0.000000 23 C 5.024657 5.143412 0.000000 24 C 6.273332 6.374821 1.334337 0.000000 25 C 6.860912 7.023484 2.519753 1.503869 0.000000 26 C 6.147032 6.313670 2.993761 2.610541 1.573258 27 H 6.435087 6.841948 3.729100 3.350775 2.186986 28 O 6.996807 6.879074 4.082243 3.603941 2.488257 29 H 7.348335 7.733262 3.142734 2.133614 1.096406 30 O 8.030545 7.959535 3.533549 2.356023 1.443144 31 C 9.079502 9.084054 4.778347 3.586270 2.377437 32 O 9.226139 9.436423 5.200405 4.069551 2.685049 33 C 10.215076 10.016685 5.867936 4.680455 3.695022 34 H 10.027175 9.677417 5.986433 4.943349 3.980489 35 H 10.482937 10.221197 5.876350 4.655383 3.980440 36 H 11.105111 10.976559 6.814212 5.598151 4.503629 37 H 7.124222 7.180576 2.105705 1.088032 2.190547 38 H 5.017502 5.084924 1.089415 2.097130 3.496094 39 H 3.635771 4.355008 2.112234 3.029033 3.456383 40 O 8.852511 8.173878 6.111896 5.616549 4.840694 41 C 9.282695 8.709454 6.966454 6.491977 5.505845 42 O 8.692137 8.192595 6.984657 6.677757 5.677361 43 C 10.762356 10.206932 8.144905 7.498519 6.418661 44 H 11.230931 10.724697 8.932836 8.329248 7.175497 45 H 11.293947 10.592530 8.599732 7.957317 7.008938 46 H 10.993695 10.557354 7.962056 7.164601 5.999846 47 H 8.272182 7.129498 6.255332 6.182129 6.014405 48 H 6.440427 5.076526 5.207962 5.630266 5.997285 49 H 4.566943 3.682916 2.879375 3.802219 4.775301 50 H 3.760733 2.402035 4.114316 5.124087 5.809380 26 27 28 29 30 26 C 0.000000 27 H 1.090038 0.000000 28 O 1.460528 2.040073 0.000000 29 H 2.165867 2.252287 3.180160 0.000000 30 O 2.487850 3.152473 2.595665 2.050383 0.000000 31 C 3.094585 3.400073 2.895763 2.490740 1.358219 32 O 3.169305 3.065292 3.166230 2.356411 2.266853 33 C 4.345607 4.760315 3.761513 3.952657 2.353830 34 H 4.321884 4.843525 3.421803 4.461778 2.673098 35 H 4.903886 5.439517 4.475372 4.277026 2.565546 36 H 5.079950 5.308733 4.466644 4.562320 3.282096 37 H 3.567658 4.263000 4.418358 2.585906 2.555620 38 H 4.081986 4.803671 5.124032 4.043043 4.373594 39 H 3.091022 3.345477 4.373652 3.764624 4.803933 40 O 4.325297 5.001790 2.967890 5.679778 4.111695 41 C 4.718087 5.142360 3.261431 6.205385 4.913677 42 O 4.592585 4.884502 3.222862 6.344039 5.379872 43 C 5.830698 6.158496 4.387701 6.997124 5.596942 44 H 6.439590 6.628468 5.010418 7.684504 6.463370 45 H 6.546850 6.995404 5.112405 7.662814 6.064467 46 H 5.602847 5.869008 4.242619 6.462004 5.069956 47 H 5.567780 6.483936 4.594097 7.060052 5.498498 48 H 5.602385 6.598698 5.211142 7.084497 5.947146 49 H 4.744201 5.689731 5.189053 5.705129 5.280141 50 H 5.307584 6.139210 5.588125 6.737493 6.398798 31 32 33 34 35 31 C 0.000000 32 O 1.210602 0.000000 33 C 1.508600 2.426062 0.000000 34 H 2.129798 3.064365 1.095923 0.000000 35 H 2.154395 3.179762 1.094074 1.765184 0.000000 36 H 2.138333 2.591104 1.090715 1.790591 1.793670 37 H 3.730837 4.322165 4.644615 5.047980 4.382989 38 H 5.660148 6.142551 6.658435 6.798648 6.523664 39 H 5.780010 5.826654 7.080476 7.150615 7.353762 40 O 4.216467 4.953309 3.935268 2.918979 4.484766 41 C 4.748204 5.206398 4.544287 3.577175 5.306655 42 O 5.285604 5.561256 5.374064 4.510533 6.199063 43 C 5.124284 5.541640 4.557062 3.598119 5.333468 44 H 5.908972 6.155250 5.436271 4.554240 6.284467 45 H 5.682449 6.259898 4.897674 3.870925 5.500595 46 H 4.391273 4.762128 3.719072 2.876776 4.554296 47 H 6.122822 7.029749 5.900617 4.966707 6.072294 48 H 6.973536 7.839230 7.155786 6.464618 7.187123 49 H 6.582925 7.289232 7.250910 6.975692 7.173176 50 H 7.588652 8.193400 8.272844 7.842471 8.363923 36 37 38 39 40 36 H 0.000000 37 H 5.548647 0.000000 38 H 7.629949 2.421195 0.000000 39 H 7.900328 3.967618 2.681444 0.000000 40 O 4.587305 6.121121 6.935842 6.882089 0.000000 41 C 4.950487 7.097178 7.878999 7.403443 1.377437 42 O 5.780629 7.427150 7.931165 7.079221 2.278115 43 C 4.674665 7.972658 9.057843 8.699393 2.363098 44 H 5.427021 8.866766 9.883350 9.290025 3.292379 45 H 5.056154 8.345737 9.438586 9.332100 2.571883 46 H 3.681397 7.553232 8.891396 8.607072 2.690582 47 H 6.755832 6.642534 6.772423 7.178812 2.619883 48 H 8.164603 6.138277 5.425173 6.061435 4.563245 49 H 8.314313 4.297509 2.698831 3.865528 6.073310 50 H 9.296403 5.817566 4.117018 4.303381 6.326560 41 42 43 44 45 41 C 0.000000 42 O 1.203619 0.000000 43 C 1.508592 2.424451 0.000000 44 H 2.133700 2.587384 1.090378 0.000000 45 H 2.152701 3.170746 1.094190 1.792852 0.000000 46 H 2.142244 3.076020 1.095521 1.783662 1.766508 47 H 3.594852 4.021518 4.594034 5.393213 4.351029 48 H 5.542416 5.633598 6.792126 7.559517 6.728915 49 H 7.076987 7.072847 8.396896 9.207678 8.596766 50 H 7.112980 6.865667 8.547473 9.217674 8.774712 46 47 48 49 50 46 H 0.000000 47 H 5.158565 0.000000 48 H 7.252432 2.480869 0.000000 49 H 8.544823 4.994899 3.025521 0.000000 50 H 8.888189 4.992628 2.791888 1.758806 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.768418 -0.705634 1.634951 2 6 0 1.367901 -1.170754 1.294553 3 6 0 0.621422 -2.108142 2.029265 4 6 0 -0.723801 -2.341107 1.727454 5 6 0 -1.381773 -1.613264 0.729663 6 6 0 -0.644353 -0.678872 0.016966 7 6 0 0.712248 -0.530426 0.257381 8 6 0 1.251219 0.509158 -0.703921 9 6 0 2.389222 1.263034 0.001504 10 6 0 3.376410 0.166355 0.509618 11 1 0 4.262855 0.686398 0.911142 12 7 0 3.774664 -0.728647 -0.601601 13 6 0 3.353664 -0.311993 -1.932802 14 6 0 1.826633 -0.148584 -1.999921 15 1 0 1.350797 -1.121690 -2.152765 16 1 0 1.580496 0.472419 -2.870479 17 1 0 3.665605 -1.089146 -2.640057 18 1 0 3.856774 0.618785 -2.266070 19 6 0 5.173237 -1.112847 -0.539914 20 1 0 5.373580 -1.904429 -1.270536 21 1 0 5.870154 -0.274824 -0.743386 22 1 0 5.409863 -1.510015 0.453335 23 6 0 1.882394 2.180837 1.077241 24 6 0 0.643553 2.676535 1.080571 25 6 0 -0.390578 2.426287 0.017758 26 6 0 -0.077135 1.259720 -0.990219 27 1 0 -0.140833 1.642797 -2.008736 28 8 0 -1.106796 0.227712 -0.901331 29 1 0 -0.526762 3.337603 -0.576433 30 8 0 -1.632426 2.190310 0.714032 31 6 0 -2.767972 2.419623 0.005012 32 8 0 -2.782686 2.906445 -1.103295 33 6 0 -3.975022 1.974604 0.792960 34 1 0 -3.957870 0.881826 0.874125 35 1 0 -3.944834 2.378993 1.809108 36 1 0 -4.884460 2.295629 0.283524 37 1 0 0.326363 3.361031 1.864579 38 1 0 2.577953 2.470794 1.863974 39 1 0 2.939960 1.877498 -0.725832 40 8 0 -2.759527 -1.760717 0.555720 41 6 0 -3.196505 -2.263636 -0.649873 42 8 0 -2.460117 -2.629104 -1.529001 43 6 0 -4.704673 -2.274281 -0.683995 44 1 0 -5.041405 -2.799676 -1.578140 45 1 0 -5.106483 -2.755155 0.212978 46 1 0 -5.080538 -1.245449 -0.703899 47 1 0 -1.299396 -3.064972 2.296617 48 1 0 1.082882 -2.650056 2.850970 49 1 0 2.732202 -0.129052 2.571576 50 1 0 3.435803 -1.555631 1.821099 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3093763 0.1692814 0.1371371 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2713.3565775709 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 2.94D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005566 0.000318 0.002425 Ang= 0.70 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) = -1244.93642852 A.U. after 12 cycles NFock= 12 Conv=0.40D-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 0.000027430 -0.000003175 0.000024259 2 6 -0.000017148 -0.000017359 -0.000032389 3 6 -0.000015848 0.000002340 0.000028179 4 6 0.000007274 -0.000012270 -0.000006938 5 6 -0.000011317 0.000030336 0.000014182 6 6 -0.000007153 0.000031370 0.000003632 7 6 0.000053757 0.000063748 -0.000031440 8 6 -0.000043568 -0.000031371 0.000011472 9 6 -0.000073118 -0.000027772 -0.000008818 10 6 -0.000031779 0.000003241 -0.000031602 11 1 0.000004349 0.000009130 -0.000019403 12 7 0.000033954 0.000016028 0.000063516 13 6 -0.000020390 -0.000019826 -0.000034707 14 6 0.000007524 0.000038908 0.000040943 15 1 -0.000009790 0.000004459 0.000008075 16 1 -0.000015534 0.000004648 -0.000005044 17 1 -0.000023150 -0.000005506 -0.000014578 18 1 0.000013721 0.000025781 -0.000008409 19 6 0.000006374 -0.000021112 -0.000020398 20 1 -0.000000601 -0.000005308 0.000003170 21 1 -0.000003617 0.000010692 0.000007693 22 1 -0.000009462 0.000005428 -0.000006448 23 6 0.000017341 0.000034795 -0.000057846 24 6 0.000015163 -0.000137975 0.000074880 25 6 -0.000027545 0.000199529 -0.000112678 26 6 -0.000088083 0.000050669 0.000005703 27 1 0.000005154 -0.000021079 0.000018705 28 8 0.000031403 -0.000204209 -0.000027172 29 1 0.000009316 0.000000187 -0.000090555 30 8 0.000153987 -0.000059317 0.000020618 31 6 -0.000111137 0.000059309 0.000128695 32 8 0.000039378 0.000060874 -0.000064053 33 6 0.000051518 -0.000140838 0.000126598 34 1 0.000029142 0.000010222 -0.000095638 35 1 -0.000029067 0.000062352 0.000001307 36 1 -0.000007616 0.000041421 -0.000007732 37 1 -0.000025966 0.000014114 0.000039700 38 1 0.000000095 -0.000007478 -0.000011392 39 1 0.000026578 -0.000018561 0.000055634 40 8 0.000073731 -0.000008506 -0.000028030 41 6 -0.000103431 0.000007161 0.000028784 42 8 0.000012502 0.000017258 -0.000013050 43 6 0.000109175 -0.000038398 0.000034306 44 1 -0.000000178 -0.000012991 0.000006693 45 1 -0.000021981 0.000037558 -0.000006969 46 1 -0.000056200 -0.000022288 -0.000015491 47 1 0.000005979 -0.000000178 0.000001050 48 1 0.000008671 -0.000008209 0.000003033 49 1 0.000003124 -0.000007805 0.000010599 50 1 0.000007040 -0.000010027 -0.000010647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204209 RMS 0.000048817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131854 RMS 0.000027888 Search for a local minimum. Step number 27 out of a maximum of 300 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 24 25 26 27 DE= -3.05D-05 DEPred=-3.85D-05 R= 7.92D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 6.6166D-01 4.9649D-01 Trust test= 7.92D-01 RLast= 1.65D-01 DXMaxT set to 4.96D-01 ITU= 1 0 1 0 -1 1 0 -1 1 1 1 1 0 1 0 -1 1 1 1 0 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00116 0.00362 0.00420 0.00545 0.00739 Eigenvalues --- 0.00815 0.00944 0.01073 0.01243 0.01285 Eigenvalues --- 0.01348 0.01556 0.01771 0.01821 0.01897 Eigenvalues --- 0.02222 0.02299 0.02582 0.02649 0.02763 Eigenvalues --- 0.02797 0.02829 0.02890 0.03036 0.03165 Eigenvalues --- 0.03642 0.03688 0.03756 0.04044 0.04214 Eigenvalues --- 0.04502 0.04624 0.04810 0.04918 0.04965 Eigenvalues --- 0.05175 0.05282 0.05570 0.05728 0.05776 Eigenvalues --- 0.06319 0.06590 0.07101 0.07171 0.07264 Eigenvalues --- 0.07314 0.07363 0.07420 0.07495 0.07541 Eigenvalues --- 0.08254 0.08466 0.08851 0.09063 0.09219 Eigenvalues --- 0.09257 0.09354 0.10085 0.10937 0.12420 Eigenvalues --- 0.14948 0.15424 0.15792 0.15910 0.15977 Eigenvalues --- 0.15979 0.15997 0.16004 0.16007 0.16022 Eigenvalues --- 0.16041 0.16049 0.16081 0.16664 0.16788 Eigenvalues --- 0.16839 0.17847 0.18860 0.19983 0.20952 Eigenvalues --- 0.21845 0.22510 0.23898 0.24203 0.24347 Eigenvalues --- 0.24678 0.24865 0.25052 0.25140 0.25313 Eigenvalues --- 0.25585 0.26276 0.26543 0.26958 0.27429 Eigenvalues --- 0.28043 0.28980 0.29919 0.30513 0.30769 Eigenvalues --- 0.30868 0.30966 0.31518 0.31757 0.31884 Eigenvalues --- 0.31918 0.31966 0.31988 0.32041 0.32054 Eigenvalues --- 0.32069 0.32092 0.32101 0.32120 0.32130 Eigenvalues --- 0.32160 0.32189 0.32202 0.32215 0.32249 Eigenvalues --- 0.32620 0.33258 0.33274 0.33356 0.33499 Eigenvalues --- 0.34389 0.35716 0.36444 0.37583 0.39289 Eigenvalues --- 0.43779 0.45995 0.46586 0.50199 0.51005 Eigenvalues --- 0.51495 0.53596 0.54034 0.54887 0.55242 Eigenvalues --- 0.57896 0.61190 0.99644 1.00460 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 RFO step: Lambda=-1.04670994D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31131 -0.20276 -0.11145 0.00290 Iteration 1 RMS(Cart)= 0.00536674 RMS(Int)= 0.00003515 Iteration 2 RMS(Cart)= 0.00003673 RMS(Int)= 0.00000917 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86196 -0.00002 0.00005 -0.00005 0.00000 2.86196 R2 2.92535 0.00003 0.00006 0.00032 0.00038 2.92573 R3 2.07958 -0.00001 -0.00004 -0.00001 -0.00005 2.07953 R4 2.07229 0.00001 0.00000 0.00002 0.00003 2.07232 R5 2.65621 0.00002 0.00009 0.00009 0.00018 2.65639 R6 2.61550 0.00000 -0.00007 -0.00011 -0.00018 2.61532 R7 2.64223 -0.00001 0.00008 -0.00015 -0.00006 2.64217 R8 2.05435 0.00001 -0.00002 0.00002 0.00000 2.05435 R9 2.64445 0.00000 0.00012 0.00002 0.00014 2.64459 R10 2.05210 0.00001 -0.00001 0.00003 0.00001 2.05212 R11 2.62176 0.00003 -0.00007 -0.00007 -0.00014 2.62162 R12 2.63900 0.00001 0.00000 0.00000 0.00000 2.63900 R13 2.61862 0.00000 0.00001 -0.00004 -0.00002 2.61860 R14 2.59038 -0.00002 0.00014 0.00011 0.00026 2.59065 R15 2.86300 0.00004 -0.00006 0.00026 0.00019 2.86318 R16 2.90367 -0.00002 -0.00017 0.00008 -0.00010 2.90357 R17 2.95387 -0.00003 0.00002 -0.00015 -0.00013 2.95374 R18 2.93354 0.00001 -0.00033 0.00007 -0.00029 2.93325 R19 2.94908 0.00001 -0.00005 -0.00016 -0.00020 2.94887 R20 2.83865 0.00000 0.00013 0.00006 0.00020 2.83885 R21 2.07861 -0.00005 -0.00006 -0.00012 -0.00019 2.07842 R22 2.08509 0.00002 0.00000 0.00002 0.00001 2.08510 R23 2.79937 -0.00001 0.00008 0.00007 0.00016 2.79953 R24 2.75339 0.00002 0.00002 0.00008 0.00009 2.75348 R25 2.74331 0.00002 0.00002 0.00011 0.00013 2.74344 R26 2.90492 0.00004 0.00006 0.00002 0.00009 2.90500 R27 2.07137 0.00001 -0.00002 0.00004 0.00002 2.07139 R28 2.09626 0.00000 0.00001 -0.00002 0.00000 2.09626 R29 2.06726 0.00000 -0.00002 0.00001 -0.00001 2.06725 R30 2.07362 0.00001 0.00001 0.00003 0.00004 2.07367 R31 2.07056 0.00001 -0.00001 0.00002 0.00000 2.07057 R32 2.09528 0.00000 -0.00001 -0.00003 -0.00004 2.09524 R33 2.07033 0.00000 -0.00002 0.00000 -0.00002 2.07031 R34 2.52153 0.00002 0.00008 -0.00004 0.00006 2.52159 R35 2.05870 0.00000 0.00000 -0.00001 -0.00001 2.05869 R36 2.84190 -0.00010 0.00003 -0.00029 -0.00027 2.84164 R37 2.05608 0.00001 0.00000 -0.00001 -0.00002 2.05606 R38 2.97303 0.00012 0.00011 0.00063 0.00073 2.97376 R39 2.07191 0.00000 -0.00015 0.00008 -0.00007 2.07183 R40 2.72715 0.00013 -0.00011 0.00028 0.00017 2.72732 R41 2.05987 0.00000 0.00013 -0.00002 0.00011 2.05998 R42 2.76000 0.00004 0.00000 0.00008 0.00008 2.76008 R43 2.56666 0.00011 0.00013 0.00015 0.00028 2.56694 R44 2.28771 -0.00005 -0.00005 -0.00004 -0.00009 2.28762 R45 2.85084 0.00002 0.00000 0.00005 0.00005 2.85089 R46 2.07099 -0.00002 0.00002 -0.00014 -0.00013 2.07087 R47 2.06750 0.00003 0.00003 0.00013 0.00016 2.06766 R48 2.06115 0.00001 -0.00001 0.00005 0.00004 2.06120 R49 2.60298 0.00004 0.00003 0.00010 0.00012 2.60310 R50 2.27451 -0.00002 -0.00001 -0.00001 -0.00002 2.27449 R51 2.85083 0.00001 -0.00003 0.00002 -0.00001 2.85081 R52 2.06052 0.00001 -0.00003 0.00006 0.00003 2.06055 R53 2.06772 -0.00001 0.00000 -0.00008 -0.00009 2.06763 R54 2.07023 0.00002 -0.00002 0.00009 0.00007 2.07030 A1 1.95282 0.00000 -0.00009 -0.00001 -0.00010 1.95272 A2 1.89840 -0.00001 0.00012 -0.00004 0.00008 1.89848 A3 1.94217 0.00001 0.00001 -0.00007 -0.00006 1.94211 A4 1.91400 0.00001 0.00006 0.00027 0.00033 1.91433 A5 1.89757 0.00000 -0.00008 -0.00016 -0.00023 1.89734 A6 1.85633 0.00000 -0.00001 0.00001 0.00000 1.85633 A7 2.18761 0.00000 0.00025 -0.00010 0.00016 2.18777 A8 2.05377 0.00001 -0.00015 0.00016 0.00000 2.05377 A9 2.03605 -0.00001 -0.00009 -0.00005 -0.00015 2.03590 A10 2.10509 0.00001 0.00001 0.00009 0.00010 2.10519 A11 2.09682 0.00000 0.00003 -0.00003 0.00000 2.09682 A12 2.08116 -0.00001 -0.00004 -0.00006 -0.00010 2.08106 A13 2.11720 0.00000 0.00002 -0.00001 0.00001 2.11721 A14 2.10353 0.00000 0.00002 -0.00002 0.00000 2.10353 A15 2.06144 0.00000 -0.00004 0.00004 0.00000 2.06144 A16 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-0.06190 D134 -2.07244 -0.00006 0.00347 -0.00250 0.00095 -2.07149 D135 -2.08799 0.00003 0.00345 -0.00091 0.00254 -2.08545 D136 1.96735 0.00002 0.00328 -0.00100 0.00229 1.96964 D137 -0.04155 -0.00001 0.00306 -0.00144 0.00161 -0.03995 D138 2.73837 -0.00002 -0.00048 0.00022 -0.00023 2.73814 D139 -1.32886 -0.00006 -0.00087 0.00029 -0.00061 -1.32946 D140 0.70418 -0.00001 -0.00092 0.00069 -0.00023 0.70395 D141 0.53962 0.00006 0.00220 0.00199 0.00418 0.54380 D142 -1.60987 0.00010 0.00233 0.00236 0.00472 -1.60514 D143 2.62348 0.00003 0.00196 0.00178 0.00375 2.62723 D144 -0.11376 -0.00006 -0.00280 0.00025 -0.00255 -0.11631 D145 3.02129 -0.00009 -0.00321 0.00070 -0.00252 3.01878 D146 -1.18903 0.00008 0.00086 0.00931 0.01016 -1.17886 D147 0.86636 0.00006 0.00082 0.00910 0.00992 0.87627 D148 2.99614 0.00002 0.00074 0.00811 0.00885 3.00499 D149 1.94586 0.00005 0.00043 0.00976 0.01020 1.95605 D150 -2.28195 0.00003 0.00039 0.00955 0.00995 -2.27200 D151 -0.15217 -0.00001 0.00031 0.00857 0.00888 -0.14328 D152 0.05462 0.00005 0.00017 0.00054 0.00070 0.05532 D153 -3.08347 0.00000 0.00016 0.00063 0.00079 -3.08268 D154 -3.00450 0.00003 0.00100 0.00808 0.00908 -2.99541 D155 -0.88160 0.00007 0.00105 0.00872 0.00977 -0.87183 D156 1.18595 0.00007 0.00101 0.00888 0.00989 1.19584 D157 0.14071 -0.00001 0.00099 0.00818 0.00917 0.14988 D158 2.26361 0.00002 0.00104 0.00881 0.00986 2.27347 D159 -1.95203 0.00003 0.00100 0.00898 0.00998 -1.94205 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.035940 0.001800 NO RMS Displacement 0.005368 0.001200 NO Predicted change in Energy=-4.036422D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007226 0.249012 -0.069126 2 6 0 -0.042462 0.182537 1.443488 3 6 0 1.084163 0.185001 2.284147 4 6 0 0.937957 0.291938 3.670538 5 6 0 -0.321380 0.455964 4.258456 6 6 0 -1.429115 0.466896 3.423343 7 6 0 -1.278347 0.259270 2.061603 8 6 0 -2.654479 0.268900 1.427735 9 6 0 -2.520655 0.851969 0.012476 10 6 0 -1.406236 0.015280 -0.689740 11 1 0 -1.376894 0.332376 -1.746175 12 7 0 -1.711251 -1.431879 -0.603794 13 6 0 -3.031573 -1.770841 -0.089078 14 6 0 -3.245025 -1.173602 1.311249 15 1 0 -2.783597 -1.814935 2.067876 16 1 0 -4.322121 -1.150455 1.519768 17 1 0 -3.096763 -2.863442 -0.030128 18 1 0 -3.847417 -1.456252 -0.771693 19 6 0 -1.371231 -2.150529 -1.818520 20 1 0 -1.448693 -3.229723 -1.645633 21 1 0 -2.021484 -1.894049 -2.679173 22 1 0 -0.336473 -1.933606 -2.105703 23 6 0 -2.259557 2.331263 0.029409 24 6 0 -2.608577 3.115669 1.050891 25 6 0 -3.329791 2.655524 2.287547 26 6 0 -3.393980 1.099133 2.510884 27 1 0 -4.434124 0.800629 2.642421 28 8 0 -2.729151 0.741132 3.761124 29 1 0 -4.363401 3.020099 2.260031 30 8 0 -2.682175 3.312026 3.397741 31 6 0 -3.423703 3.446701 4.527855 32 8 0 -4.597255 3.158792 4.600839 33 6 0 -2.572901 3.988624 5.649641 34 1 0 -1.831460 3.230258 5.925406 35 1 0 -2.025841 4.878858 5.324995 36 1 0 -3.203567 4.223507 6.508012 37 1 0 -2.425444 4.187387 1.009970 38 1 0 -1.792808 2.772664 -0.850435 39 1 0 -3.450304 0.685485 -0.551184 40 8 0 -0.421997 0.711686 5.627647 41 6 0 -1.067970 -0.226697 6.402028 42 8 0 -1.495419 -1.267390 5.974334 43 6 0 -1.151505 0.255880 7.828902 44 1 0 -1.527380 -0.549558 8.460523 45 1 0 -0.170515 0.588762 8.181036 46 1 0 -1.832365 1.112077 7.888928 47 1 0 1.809441 0.295055 4.318424 48 1 0 2.082540 0.118890 1.859069 49 1 0 0.372063 1.236776 -0.371497 50 1 0 0.689370 -0.489515 -0.483750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514485 0.000000 3 C 2.594826 1.405701 0.000000 4 C 3.857500 2.435763 1.398175 0.000000 5 C 4.343903 2.841937 2.438620 1.399457 0.000000 6 C 3.777114 2.433823 2.773770 2.386366 1.387304 7 C 2.481101 1.383967 2.374130 2.738931 2.404296 8 C 3.041207 2.613492 3.836395 4.235126 3.673054 9 C 2.586029 2.938942 4.312777 5.065279 4.798123 10 C 1.548232 2.537424 3.882640 4.958206 5.084856 11 H 2.166895 3.460797 4.724618 5.890752 6.097949 12 N 2.452542 3.095570 4.332302 5.315991 5.397886 13 C 3.636878 3.885773 5.137781 5.843538 5.586132 14 C 3.796395 3.480375 4.640496 5.021095 4.459734 15 H 4.066312 3.448706 4.359596 4.566990 4.002267 16 H 4.806393 4.483098 5.620998 5.862996 5.107536 17 H 4.385673 4.558320 5.668246 6.319044 6.092058 18 H 4.260116 4.697908 6.029291 6.759392 6.433655 19 C 3.267826 4.224869 5.321234 6.436439 6.695195 20 H 4.082254 4.812865 5.789548 6.808808 7.050773 21 H 3.932211 5.022456 6.213053 7.338641 7.519549 22 H 3.003309 4.142615 5.077153 6.319982 6.797999 23 C 3.068953 3.395903 4.568451 5.257448 5.015787 24 C 4.029788 3.916931 4.872993 5.235830 4.753291 25 C 4.731242 4.199362 5.058309 5.070787 4.215814 26 C 4.341574 3.634853 4.576113 4.556538 3.592847 27 H 5.220556 4.594146 5.564068 5.493182 4.432272 28 O 4.724604 3.591903 4.126997 3.695627 2.475081 29 H 5.663935 5.233452 6.141199 6.126728 5.187141 30 O 5.343835 4.536616 5.020326 4.722362 3.804112 31 C 6.559708 5.621466 5.999481 5.450835 4.317579 32 O 7.165457 6.290716 6.818285 6.302609 5.070071 33 C 7.298746 6.211372 6.258452 5.468863 4.414117 34 H 6.939026 5.707601 5.570746 4.624697 3.571522 35 H 7.389643 6.407443 6.399311 5.706239 4.858465 36 H 8.322978 7.209121 7.248116 6.376575 5.249941 37 H 4.745843 4.680318 5.473570 5.793584 5.376176 38 H 3.188662 3.877442 4.979816 5.835262 5.799394 39 H 3.503952 3.980586 5.371311 6.102021 5.742429 40 O 5.730561 4.234529 3.704714 2.419905 1.396496 41 C 6.574748 5.079985 4.664559 3.428376 2.370300 42 O 6.406060 4.974126 4.730873 3.695984 2.700473 43 C 7.980493 6.481425 5.978925 4.653938 3.671134 44 H 8.700776 7.209696 6.745914 5.452518 4.485853 45 H 8.258770 6.750998 6.042395 4.654182 3.927726 46 H 8.210155 6.753629 6.385858 5.112937 3.986714 47 H 4.748999 3.421617 2.162504 1.085933 2.137729 48 H 2.846400 2.166193 1.087115 2.149753 3.413137 49 H 1.100439 2.139492 2.943767 4.189392 4.746262 50 H 1.096622 2.168289 2.876123 4.234451 4.940047 6 7 8 9 10 6 C 0.000000 7 C 1.385704 0.000000 8 C 2.350143 1.515131 0.000000 9 C 3.601910 2.468511 1.536501 0.000000 10 C 4.137866 2.765100 2.471060 1.560476 0.000000 11 H 5.171532 3.809755 3.421982 2.161255 1.103389 12 N 4.461253 3.186178 2.812373 2.500177 1.481448 13 C 4.462336 3.438108 2.569722 2.674039 2.488522 14 C 3.232601 2.546366 1.563051 2.512859 2.966234 15 H 2.979709 2.562839 2.183763 3.377304 3.584865 16 H 3.822160 3.397863 2.191818 3.086569 3.839693 17 H 5.079239 4.175322 3.483181 3.760053 3.402941 18 H 5.210087 4.191742 3.039200 2.775446 2.851576 19 C 5.859300 4.568491 4.247180 3.699827 2.442560 20 H 6.273747 5.093692 4.810393 4.534164 3.383132 21 H 6.570058 5.259657 4.684626 3.877468 2.825227 22 H 6.125898 4.802319 4.765435 4.125138 2.635811 23 C 3.960340 3.063616 2.522820 1.502255 2.570819 24 C 3.746419 3.309088 2.871969 2.492061 3.753376 25 C 3.113310 3.162516 2.625128 3.013878 4.419863 26 C 2.256768 2.320157 1.552211 2.658163 3.920441 27 H 3.122707 3.254128 2.219309 3.252785 4.570358 28 O 1.370911 2.285913 2.381865 3.756078 4.699698 29 H 4.059825 4.144769 3.343983 3.626018 5.145378 30 O 3.108951 3.615980 3.625231 4.187837 5.404077 31 C 3.752008 4.565596 4.505648 5.285525 6.562630 32 O 4.320870 5.086266 4.711098 5.539564 6.932135 33 C 4.320558 5.334601 5.627387 6.451276 7.572075 34 H 3.749449 4.905270 5.447572 6.410459 7.367296 35 H 4.841257 5.705179 6.069228 6.684574 7.759854 36 H 5.174552 6.260367 6.461395 7.350212 8.529197 37 H 4.545228 4.225147 3.947344 3.482682 4.618904 38 H 4.869705 3.880952 3.493046 2.227880 2.788983 39 H 4.464287 3.424284 2.173247 1.099853 2.155594 40 O 2.435809 3.695225 4.776955 5.996182 6.431415 41 C 3.079620 4.372609 5.244636 6.640797 7.103953 42 O 3.085401 4.205624 4.937121 6.409878 6.786978 43 C 4.419337 5.768694 6.575259 7.957789 8.525845 44 H 5.139651 6.454641 7.169402 8.620926 9.168480 45 H 4.922862 6.227625 7.202740 8.503988 8.974774 46 H 4.529936 5.915398 6.567635 7.910746 8.658990 47 H 3.364364 3.824781 5.318209 6.131971 5.958235 48 H 3.860024 3.369909 4.758981 5.013653 4.321889 49 H 4.270570 3.098282 3.651572 2.943354 2.180752 50 H 4.546216 3.303242 3.925595 3.514268 2.165367 11 12 13 14 15 11 H 0.000000 12 N 2.128245 0.000000 13 C 3.147612 1.457079 0.000000 14 C 3.886609 2.467095 1.537261 0.000000 15 H 4.597472 2.904217 2.171609 1.093941 0.000000 16 H 4.641071 3.377182 2.153782 1.097338 1.763239 17 H 4.014477 2.073188 1.096130 2.162599 2.366234 18 H 3.201920 2.142893 1.109293 2.186644 3.053444 19 C 2.483966 1.451768 2.427317 3.776366 4.148671 20 H 3.564241 2.094424 2.656447 4.024624 4.192105 21 H 2.498589 2.148731 2.782813 4.235512 4.808487 22 H 2.519209 2.097016 3.369990 4.551136 4.839552 23 C 2.815553 3.855233 4.175801 3.859838 4.649831 24 C 4.133684 4.921724 5.035517 4.344041 5.037434 25 C 5.047944 5.261786 5.032891 3.952538 4.509056 26 C 4.772747 4.351875 3.889460 2.574226 3.010086 27 H 5.368957 4.789159 4.005084 2.661496 3.145714 28 O 5.685599 4.981025 4.607117 3.151860 3.066518 29 H 5.673867 5.920769 5.499563 4.442756 5.090212 30 O 6.086209 6.281687 6.173777 4.979067 5.297598 31 C 7.297390 7.284700 6.978007 5.632555 5.843461 32 O 7.657934 7.516082 6.981975 5.605316 5.868834 33 C 8.336467 8.320441 8.143385 6.776576 6.823103 34 H 8.213252 8.023741 7.913614 6.533192 6.421921 35 H 8.431671 8.664577 8.633781 7.364023 7.482638 36 H 9.306409 9.208049 8.915346 7.492453 7.506927 37 H 4.853545 5.889860 6.088989 5.431638 6.105351 38 H 2.632554 4.212560 4.770497 4.728090 5.526687 39 H 2.419033 2.740494 2.534249 2.639508 3.681857 40 O 7.445063 6.714753 6.756758 5.491366 4.963159 41 C 8.173201 7.137773 6.955183 5.617137 4.924505 42 O 7.885402 6.583722 6.275205 4.981393 4.149653 43 C 9.578035 8.618132 8.386696 6.993286 6.335726 44 H 10.245836 9.109014 8.766402 7.379150 6.636655 45 H 10.003530 9.144949 9.063563 7.729976 7.069419 46 H 9.677325 8.866381 8.567258 7.105336 6.584595 47 H 6.850802 6.293314 6.865087 6.061987 5.532904 48 H 5.001105 4.781571 5.789690 5.509410 5.240474 49 H 2.401360 3.393505 4.550853 4.660997 5.022118 50 H 2.557082 2.581751 3.955121 4.378295 4.508773 16 17 18 19 20 16 H 0.000000 17 H 2.614958 0.000000 18 H 2.360010 1.758859 0.000000 19 C 4.566406 2.585353 2.776574 0.000000 20 H 4.753915 2.336697 3.108512 1.095696 0.000000 21 H 4.845303 3.018838 2.676597 1.108754 1.783345 22 H 5.444516 3.576564 3.786050 1.095561 1.768790 23 C 4.312505 5.262074 4.184296 4.928532 5.864114 24 C 4.621243 6.095629 5.075332 6.123510 6.991464 25 C 4.007453 5.990402 5.151077 6.617695 7.324246 26 C 2.627623 4.716682 4.184604 5.778889 6.308706 27 H 2.253801 4.728263 4.134478 6.163655 6.598784 28 O 3.337564 5.244205 5.159985 6.429470 6.829370 29 H 4.235943 6.439352 5.430958 7.233468 7.925277 30 O 5.111745 7.075208 6.440375 7.665993 8.351741 31 C 5.566829 7.791021 7.232129 8.707359 9.305227 32 O 5.304555 7.743684 7.122148 8.933325 9.473383 33 C 6.820979 8.915438 8.514963 9.742004 10.324215 34 H 6.693555 8.614091 8.418942 9.441031 9.959844 35 H 7.490344 9.474567 8.978939 10.043435 10.708494 36 H 7.417089 9.642797 9.255718 10.645042 11.185354 37 H 5.687691 7.158678 6.086624 7.020036 7.938501 38 H 5.235088 5.842850 4.702270 5.035151 6.064603 39 H 2.901651 3.604355 2.189374 3.737868 4.531349 40 O 5.962651 7.207381 7.575290 8.033600 8.336032 41 C 5.939637 7.241620 7.790982 8.448106 8.598137 42 O 5.277033 6.416015 7.146778 7.843718 7.868725 43 C 7.199705 8.676322 9.174398 9.945443 10.099731 44 H 7.506380 8.939138 9.562347 10.404144 10.455805 45 H 8.039478 9.375706 9.892070 10.437268 10.619699 46 H 7.203064 8.950693 9.255437 10.251429 10.483620 47 H 6.893332 7.277145 7.808739 7.332096 7.655682 48 H 6.538046 6.268058 6.675805 5.532039 5.997145 49 H 5.595634 5.381550 5.021610 4.075143 4.988807 50 H 5.437459 4.491782 4.647572 2.964229 3.664700 21 22 23 24 25 21 H 0.000000 22 H 1.780364 0.000000 23 C 5.024575 5.142573 0.000000 24 C 6.273382 6.373517 1.334366 0.000000 25 C 6.861384 7.022871 2.519868 1.503729 0.000000 26 C 6.146509 6.313377 2.993791 2.610527 1.573643 27 H 6.434398 6.841891 3.728193 3.350373 2.187721 28 O 6.994455 6.877412 4.083471 3.605319 2.489397 29 H 7.350453 7.734014 3.142664 2.133204 1.096367 30 O 8.029234 7.956560 3.533576 2.356199 1.443236 31 C 9.079156 9.082003 4.778646 3.586543 2.377763 32 O 9.228454 9.437398 5.200732 4.069254 2.685342 33 C 10.211711 10.010983 5.867882 4.681007 3.695094 34 H 10.016656 9.664325 5.979485 4.937402 3.976095 35 H 10.485179 10.221492 5.881164 4.660084 3.983665 36 H 11.100728 10.969337 6.814987 5.600133 4.504090 37 H 7.124382 7.178981 2.105757 1.088023 2.190126 38 H 5.017448 5.083855 1.089410 2.097182 3.496137 39 H 3.636462 4.355699 2.112713 3.030007 3.457452 40 O 8.851637 8.173713 6.110641 5.613106 4.836326 41 C 9.282104 8.708048 6.969455 6.494578 5.509263 42 O 8.692101 8.189871 6.991162 6.685104 5.687405 43 C 10.760980 10.205611 8.146600 7.499525 6.419489 44 H 11.231412 10.722825 8.939737 8.336997 7.185185 45 H 11.293121 10.592775 8.593570 7.947854 6.998982 46 H 10.988963 10.554929 7.964983 7.167680 5.999999 47 H 8.272516 7.130307 6.252882 6.176692 6.008992 48 H 6.441317 5.077773 5.205387 5.624982 5.992616 49 H 4.566892 3.682501 2.878202 3.799690 4.773583 50 H 3.760495 2.401767 4.112942 5.121418 5.807324 26 27 28 29 30 26 C 0.000000 27 H 1.090095 0.000000 28 O 1.460569 2.040091 0.000000 29 H 2.166291 2.253280 3.180841 0.000000 30 O 2.487986 3.153879 2.596873 2.050885 0.000000 31 C 3.095178 3.402574 2.896615 2.491596 1.358367 32 O 3.171432 3.069682 3.168598 2.356546 2.266817 33 C 4.344551 4.761391 3.759935 3.953909 2.353887 34 H 4.317652 4.843031 3.418437 4.459806 2.668238 35 H 4.906867 5.443159 4.478963 4.279389 2.569055 36 H 5.076908 5.307840 4.460650 4.564948 3.282749 37 H 3.567649 4.262608 4.420154 2.584742 2.556094 38 H 4.082025 4.802658 5.125460 4.042793 4.373658 39 H 3.090395 3.343692 4.372547 3.766577 4.804451 40 O 4.324004 5.001665 2.967783 5.674882 4.103980 41 C 4.723256 5.149858 3.266586 6.209484 4.914667 42 O 4.604395 4.900442 3.233350 6.356409 5.386861 43 C 5.832760 6.162136 4.389903 6.997822 5.596263 44 H 6.449852 6.642476 5.019411 7.696205 6.471255 45 H 6.542311 6.992819 5.109350 7.651798 6.050167 46 H 5.600194 5.864469 4.240353 6.459968 5.072743 47 H 5.566807 6.484343 4.594387 7.054561 5.488568 48 H 5.601608 6.598888 5.211274 7.080109 5.938529 49 H 4.744486 5.689760 5.190545 5.703491 5.276569 50 H 5.307107 6.139023 5.587462 6.736188 6.394137 31 32 33 34 35 31 C 0.000000 32 O 1.210554 0.000000 33 C 1.508625 2.426235 0.000000 34 H 2.129609 3.067443 1.095856 0.000000 35 H 2.154187 3.177294 1.094160 1.765265 0.000000 36 H 2.138436 2.591002 1.090738 1.791271 1.793336 37 H 3.731039 4.320777 4.646268 5.042859 4.388309 38 H 5.660402 6.142509 6.658686 6.791385 6.528882 39 H 5.781147 5.828901 7.080311 7.144421 7.358189 40 O 4.207147 4.947266 3.919846 2.901456 4.475403 41 C 4.749300 5.211686 4.538704 3.572201 5.305111 42 O 5.294642 5.576645 5.375135 4.510450 6.203173 43 C 5.122609 5.542606 4.550046 3.596186 5.329722 44 H 5.918784 6.170345 5.439602 4.561392 6.288697 45 H 5.665402 6.246511 4.872216 3.850209 5.477603 46 H 4.390859 4.758696 3.719856 2.888272 4.560683 47 H 6.112490 7.023283 5.883835 4.945095 6.060844 48 H 6.965304 7.834409 7.142577 6.444773 7.179745 49 H 6.579913 7.287825 7.245660 6.962792 7.173892 50 H 7.584678 8.192167 8.265266 7.827424 8.362614 36 37 38 39 40 36 H 0.000000 37 H 5.552950 0.000000 38 H 7.631641 2.421317 0.000000 39 H 7.900046 3.968735 2.682007 0.000000 40 O 4.565639 6.116964 6.934862 6.881082 0.000000 41 C 4.937238 7.099378 7.881610 7.406399 1.377501 42 O 5.775165 7.434007 7.936495 7.086444 2.277975 43 C 4.658086 7.973550 9.059601 8.700281 2.363359 44 H 5.422550 8.874453 9.889467 9.296980 3.292080 45 H 5.020935 8.334207 9.432325 9.328347 2.568686 46 H 3.669894 7.558396 8.895819 8.604372 2.694966 47 H 6.734781 6.635539 6.769922 7.178471 2.620489 48 H 8.148833 6.131522 5.422385 6.061577 4.563583 49 H 8.308630 4.294252 2.697221 3.866097 6.074206 50 H 9.287210 5.814351 4.115517 4.303728 6.326705 41 42 43 44 45 41 C 0.000000 42 O 1.203610 0.000000 43 C 1.508585 2.424470 0.000000 44 H 2.133706 2.587942 1.090394 0.000000 45 H 2.152968 3.173359 1.094144 1.793033 0.000000 46 H 2.141842 3.072632 1.095557 1.783471 1.766616 47 H 3.590700 4.013150 4.592624 5.385604 4.350433 48 H 5.539279 5.626630 6.790929 7.553644 6.727875 49 H 7.077859 7.073041 8.398212 9.208879 8.594192 50 H 7.111346 6.861868 8.546614 9.215075 8.773859 46 47 48 49 50 46 H 0.000000 47 H 5.165151 0.000000 48 H 7.257555 2.480734 0.000000 49 H 8.550420 4.994822 3.025033 0.000000 50 H 8.889656 4.993093 2.792826 1.758797 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.766578 -0.704519 1.636373 2 6 0 1.365249 -1.167505 1.296394 3 6 0 0.616286 -2.101744 2.032768 4 6 0 -0.729129 -2.332853 1.730543 5 6 0 -1.384871 -1.606520 0.730082 6 6 0 -0.644939 -0.675687 0.015475 7 6 0 0.711495 -0.528327 0.257441 8 6 0 1.252507 0.508829 -0.705490 9 6 0 2.391403 1.261868 -0.000731 10 6 0 3.376513 0.164447 0.509475 11 1 0 4.263925 0.683372 0.910327 12 7 0 3.773296 -0.733709 -0.599835 13 6 0 3.354092 -0.317569 -1.931816 14 6 0 1.827333 -0.151743 -2.000228 15 1 0 1.349926 -1.124241 -2.152007 16 1 0 1.582855 0.468404 -2.871893 17 1 0 3.665465 -1.095627 -2.638339 18 1 0 3.858980 0.612243 -2.265086 19 6 0 5.171315 -1.119997 -0.536942 20 1 0 5.370549 -1.913503 -1.265779 21 1 0 5.869506 -0.283456 -0.742035 22 1 0 5.407038 -1.515356 0.457231 23 6 0 1.885357 2.180982 1.074406 24 6 0 0.646503 2.676724 1.078101 25 6 0 -0.388099 2.427011 0.015819 26 6 0 -0.074532 1.260859 -0.993200 27 1 0 -0.136515 1.644568 -2.011646 28 8 0 -1.104232 0.228617 -0.906848 29 1 0 -0.524363 3.338776 -0.577593 30 8 0 -1.629617 2.189670 0.712407 31 6 0 -2.765822 2.419357 0.004281 32 8 0 -2.781348 2.909862 -1.102338 33 6 0 -3.971866 1.969535 0.791089 34 1 0 -3.946970 0.877370 0.877436 35 1 0 -3.946837 2.379037 1.805420 36 1 0 -4.882215 2.282752 0.278380 37 1 0 0.329675 3.361645 1.861872 38 1 0 2.581164 2.470816 1.860958 39 1 0 2.942728 1.874703 -0.728846 40 8 0 -2.762678 -1.751640 0.554615 41 6 0 -3.198091 -2.265154 -0.647146 42 8 0 -2.460262 -2.641820 -1.520305 43 6 0 -4.706171 -2.271063 -0.685748 44 1 0 -5.042092 -2.812270 -1.570740 45 1 0 -5.112879 -2.732532 0.219120 46 1 0 -5.077628 -1.241239 -0.727314 47 1 0 -1.306637 -3.053943 2.301301 48 1 0 1.075972 -2.642510 2.856224 49 1 0 2.731378 -0.126604 2.572185 50 1 0 3.432323 -1.555550 1.823748 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3094900 0.1693083 0.1371710 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2713.5924653082 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 2.94D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000694 0.000119 0.000367 Ang= 0.09 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) = -1244.93643219 A.U. after 10 cycles NFock= 10 Conv=0.46D-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 -0.000013036 -0.000022173 0.000010324 2 6 0.000033088 0.000004837 -0.000008370 3 6 -0.000027317 0.000003996 -0.000017572 4 6 -0.000030437 -0.000001468 0.000031413 5 6 0.000012397 -0.000015911 -0.000069954 6 6 -0.000007382 -0.000014888 0.000002308 7 6 -0.000029310 -0.000014715 0.000006237 8 6 0.000023404 -0.000015954 -0.000082268 9 6 -0.000011063 0.000081048 0.000069061 10 6 0.000098761 -0.000044590 -0.000022907 11 1 -0.000014435 0.000017090 -0.000009235 12 7 -0.000026193 0.000039395 0.000026605 13 6 -0.000025259 -0.000025587 -0.000017324 14 6 -0.000004235 0.000012534 0.000004396 15 1 -0.000003292 -0.000002912 -0.000003652 16 1 -0.000004256 0.000016699 -0.000005611 17 1 -0.000004353 0.000003291 -0.000010900 18 1 -0.000001979 0.000000821 0.000008881 19 6 0.000008782 -0.000023826 0.000011886 20 1 -0.000005660 -0.000002969 -0.000004133 21 1 -0.000004583 0.000005904 -0.000001018 22 1 -0.000004524 0.000004115 -0.000004748 23 6 -0.000013408 0.000006506 0.000004681 24 6 -0.000000460 -0.000076483 -0.000009870 25 6 0.000007418 -0.000001608 0.000034940 26 6 -0.000083779 -0.000040751 -0.000034285 27 1 0.000022811 0.000023760 0.000011553 28 8 0.000031158 0.000109899 0.000060910 29 1 -0.000001308 0.000008622 -0.000014376 30 8 0.000127611 -0.000093397 -0.000009205 31 6 -0.000089932 0.000035817 0.000077807 32 8 -0.000011258 0.000039629 -0.000027166 33 6 0.000031098 -0.000082418 0.000034634 34 1 0.000020147 0.000027318 -0.000009826 35 1 -0.000019693 0.000037377 -0.000006585 36 1 0.000007640 0.000006629 -0.000017993 37 1 -0.000001829 0.000025786 0.000014724 38 1 -0.000019386 -0.000000395 -0.000015502 39 1 0.000015881 0.000004260 -0.000029572 40 8 0.000074791 0.000006107 0.000017019 41 6 -0.000048421 -0.000023073 0.000021014 42 8 -0.000031292 0.000017942 0.000004317 43 6 0.000108327 -0.000022799 0.000005075 44 1 -0.000008144 -0.000006040 0.000004387 45 1 -0.000026006 0.000029765 -0.000007149 46 1 -0.000057419 -0.000018674 -0.000011051 47 1 0.000004692 -0.000009407 -0.000003687 48 1 0.000006454 -0.000012241 -0.000003387 49 1 -0.000010806 0.000003003 -0.000001852 50 1 0.000005994 0.000000129 -0.000002975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127611 RMS 0.000033892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094560 RMS 0.000017850 Search for a local minimum. Step number 28 out of a maximum of 300 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 24 25 26 27 28 DE= -3.66D-06 DEPred=-4.04D-06 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 3.89D-02 DXNew= 8.3499D-01 1.1666D-01 Trust test= 9.08D-01 RLast= 3.89D-02 DXMaxT set to 4.96D-01 ITU= 1 1 0 1 0 -1 1 0 -1 1 1 1 1 0 1 0 -1 1 1 1 ITU= 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00105 0.00227 0.00378 0.00548 0.00736 Eigenvalues --- 0.00830 0.00945 0.01080 0.01253 0.01285 Eigenvalues --- 0.01494 0.01560 0.01796 0.01847 0.01898 Eigenvalues --- 0.02223 0.02287 0.02586 0.02651 0.02767 Eigenvalues --- 0.02798 0.02830 0.02890 0.03035 0.03264 Eigenvalues --- 0.03656 0.03694 0.03734 0.04079 0.04240 Eigenvalues --- 0.04509 0.04627 0.04830 0.04938 0.04985 Eigenvalues --- 0.05255 0.05362 0.05654 0.05753 0.05843 Eigenvalues --- 0.06252 0.06601 0.07096 0.07153 0.07230 Eigenvalues --- 0.07307 0.07402 0.07440 0.07489 0.07542 Eigenvalues --- 0.08257 0.08469 0.08827 0.09207 0.09254 Eigenvalues --- 0.09285 0.09368 0.10210 0.10936 0.12394 Eigenvalues --- 0.14999 0.15476 0.15807 0.15904 0.15977 Eigenvalues --- 0.15993 0.15999 0.16004 0.16021 0.16025 Eigenvalues --- 0.16044 0.16058 0.16083 0.16678 0.16833 Eigenvalues --- 0.16935 0.17750 0.18872 0.19873 0.20978 Eigenvalues --- 0.21869 0.22513 0.23987 0.24218 0.24435 Eigenvalues --- 0.24674 0.24857 0.25084 0.25225 0.25395 Eigenvalues --- 0.25646 0.26275 0.26558 0.26975 0.27540 Eigenvalues --- 0.28147 0.28973 0.30000 0.30502 0.30799 Eigenvalues --- 0.30910 0.31041 0.31537 0.31760 0.31905 Eigenvalues --- 0.31923 0.31980 0.31989 0.32042 0.32054 Eigenvalues --- 0.32070 0.32093 0.32100 0.32128 0.32132 Eigenvalues --- 0.32157 0.32190 0.32207 0.32226 0.32256 Eigenvalues --- 0.32619 0.33258 0.33274 0.33361 0.33513 Eigenvalues --- 0.34444 0.35634 0.36368 0.37574 0.39220 Eigenvalues --- 0.43897 0.46142 0.46647 0.50199 0.50996 Eigenvalues --- 0.51569 0.53947 0.54123 0.54890 0.55247 Eigenvalues --- 0.57898 0.61217 0.99641 1.00466 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-4.19005258D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34445 -0.24075 -0.02031 -0.08229 -0.00110 Iteration 1 RMS(Cart)= 0.00474554 RMS(Int)= 0.00002970 Iteration 2 RMS(Cart)= 0.00003126 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86196 -0.00002 0.00003 -0.00013 -0.00010 2.86187 R2 2.92573 -0.00003 0.00015 -0.00009 0.00006 2.92579 R3 2.07953 0.00000 -0.00004 0.00003 -0.00001 2.07952 R4 2.07232 0.00000 0.00001 0.00003 0.00003 2.07235 R5 2.65639 -0.00003 0.00013 0.00001 0.00014 2.65653 R6 2.61532 0.00002 -0.00010 0.00001 -0.00009 2.61523 R7 2.64217 0.00000 -0.00003 -0.00018 -0.00021 2.64196 R8 2.05435 0.00001 -0.00001 0.00004 0.00003 2.05438 R9 2.64459 -0.00003 0.00010 -0.00005 0.00005 2.64464 R10 2.05212 0.00000 0.00000 0.00002 0.00002 2.05214 R11 2.62162 0.00001 -0.00007 -0.00009 -0.00015 2.62147 R12 2.63900 0.00003 -0.00002 0.00010 0.00008 2.63908 R13 2.61860 0.00003 0.00001 0.00016 0.00017 2.61877 R14 2.59065 0.00002 0.00001 -0.00010 -0.00009 2.59056 R15 2.86318 -0.00001 0.00000 0.00005 0.00005 2.86323 R16 2.90357 -0.00001 0.00009 0.00012 0.00021 2.90378 R17 2.95374 0.00000 -0.00004 0.00009 0.00005 2.95379 R18 2.93325 0.00004 -0.00013 0.00024 0.00010 2.93336 R19 2.94887 0.00005 -0.00021 0.00008 -0.00013 2.94874 R20 2.83885 -0.00003 0.00026 -0.00014 0.00012 2.83897 R21 2.07842 0.00000 -0.00008 0.00000 -0.00009 2.07833 R22 2.08510 0.00001 -0.00001 0.00004 0.00003 2.08514 R23 2.79953 0.00001 0.00008 0.00008 0.00016 2.79969 R24 2.75348 0.00001 -0.00002 0.00002 0.00000 2.75348 R25 2.74344 0.00001 0.00003 -0.00002 0.00001 2.74345 R26 2.90500 0.00001 -0.00001 -0.00003 -0.00004 2.90496 R27 2.07139 0.00000 0.00000 0.00002 0.00002 2.07141 R28 2.09626 -0.00001 0.00003 -0.00002 0.00001 2.09627 R29 2.06725 0.00000 0.00000 0.00002 0.00002 2.06727 R30 2.07367 0.00000 0.00001 0.00000 0.00001 2.07368 R31 2.07057 0.00000 0.00000 0.00003 0.00003 2.07059 R32 2.09524 0.00000 -0.00001 0.00001 0.00000 2.09525 R33 2.07031 0.00000 0.00000 0.00002 0.00002 2.07033 R34 2.52159 -0.00001 0.00005 -0.00007 -0.00002 2.52157 R35 2.05869 0.00000 -0.00002 0.00002 0.00000 2.05869 R36 2.84164 -0.00001 -0.00003 -0.00011 -0.00014 2.84149 R37 2.05606 0.00002 -0.00003 0.00008 0.00005 2.05611 R38 2.97376 -0.00007 0.00010 -0.00031 -0.00021 2.97355 R39 2.07183 0.00001 -0.00007 0.00001 -0.00005 2.07178 R40 2.72732 0.00002 -0.00002 0.00017 0.00016 2.72748 R41 2.05998 -0.00003 0.00008 -0.00008 0.00000 2.05998 R42 2.76008 0.00003 0.00005 0.00013 0.00019 2.76026 R43 2.56694 0.00009 0.00001 0.00011 0.00012 2.56706 R44 2.28762 0.00000 -0.00002 0.00006 0.00004 2.28766 R45 2.85089 0.00000 0.00003 -0.00001 0.00002 2.85091 R46 2.07087 -0.00001 -0.00006 -0.00005 -0.00011 2.07076 R47 2.06766 0.00002 0.00011 0.00012 0.00023 2.06789 R48 2.06120 -0.00001 0.00000 -0.00004 -0.00004 2.06116 R49 2.60310 0.00004 0.00000 0.00018 0.00018 2.60328 R50 2.27449 -0.00001 0.00000 -0.00003 -0.00002 2.27447 R51 2.85081 -0.00001 -0.00001 -0.00005 -0.00006 2.85075 R52 2.06055 0.00001 0.00000 0.00005 0.00005 2.06060 R53 2.06763 -0.00001 -0.00005 -0.00008 -0.00013 2.06750 R54 2.07030 0.00002 0.00003 0.00012 0.00015 2.07045 A1 1.95272 0.00000 0.00003 -0.00004 -0.00001 1.95271 A2 1.89848 0.00000 0.00002 -0.00006 -0.00004 1.89844 A3 1.94211 0.00000 0.00000 0.00013 0.00013 1.94224 A4 1.91433 -0.00001 0.00021 -0.00009 0.00012 1.91445 A5 1.89734 0.00001 -0.00022 0.00002 -0.00020 1.89713 A6 1.85633 0.00000 -0.00004 0.00005 0.00001 1.85634 A7 2.18777 -0.00001 0.00002 -0.00026 -0.00025 2.18753 A8 2.05377 0.00001 0.00002 0.00014 0.00015 2.05393 A9 2.03590 0.00001 -0.00005 0.00010 0.00004 2.03594 A10 2.10519 0.00000 0.00003 0.00003 0.00005 2.10524 A11 2.09682 0.00000 -0.00002 -0.00008 -0.00010 2.09672 A12 2.08106 0.00000 -0.00001 0.00005 0.00004 2.08110 A13 2.11721 0.00000 -0.00001 -0.00005 -0.00006 2.11715 A14 2.10353 -0.00001 0.00004 0.00001 0.00005 2.10357 A15 2.06144 0.00001 -0.00003 0.00003 0.00000 2.06144 A16 2.05620 0.00002 -0.00003 0.00008 0.00004 2.05625 A17 2.09230 -0.00003 0.00027 -0.00016 0.00011 2.09241 A18 2.13084 0.00001 -0.00024 0.00004 -0.00020 2.13065 A19 2.09844 -0.00002 0.00005 0.00004 0.00008 2.09853 A20 2.22743 0.00000 0.00003 -0.00017 -0.00014 2.22729 A21 1.95550 0.00002 -0.00007 0.00010 0.00003 1.95552 A22 2.14643 -0.00001 0.00007 -0.00021 -0.00014 2.14630 A23 2.24539 -0.00001 0.00004 -0.00006 -0.00002 2.24537 A24 1.88741 0.00002 -0.00012 0.00021 0.00008 1.88749 A25 1.88457 0.00000 -0.00023 -0.00005 -0.00028 1.88429 A26 1.94816 0.00001 0.00015 0.00020 0.00035 1.94851 A27 1.71548 -0.00001 0.00010 -0.00002 0.00008 1.71556 A28 1.89070 0.00000 0.00008 -0.00002 0.00006 1.89076 A29 2.07290 0.00001 -0.00008 -0.00004 -0.00013 2.07277 A30 1.94510 -0.00001 -0.00002 -0.00004 -0.00005 1.94505 A31 1.84754 -0.00001 0.00001 -0.00004 -0.00003 1.84751 A32 1.95890 -0.00001 -0.00030 0.00011 -0.00020 1.95870 A33 1.91876 0.00001 -0.00019 0.00004 -0.00015 1.91862 A34 1.99208 0.00001 -0.00046 0.00024 -0.00022 1.99186 A35 1.86696 -0.00001 0.00055 -0.00024 0.00031 1.86728 A36 1.87731 0.00000 0.00043 -0.00013 0.00029 1.87761 A37 1.96491 -0.00001 -0.00012 0.00003 -0.00009 1.96483 A38 1.89271 0.00000 -0.00013 0.00003 -0.00010 1.89261 A39 1.88627 0.00001 -0.00017 -0.00006 -0.00024 1.88602 A40 1.87104 0.00000 0.00014 0.00000 0.00014 1.87118 A41 1.92903 -0.00001 0.00029 -0.00011 0.00018 1.92921 A42 1.91958 0.00001 -0.00002 0.00012 0.00011 1.91969 A43 2.02006 0.00001 -0.00035 0.00016 -0.00019 2.01988 A44 1.96795 0.00000 -0.00007 0.00005 -0.00002 1.96793 A45 1.97430 -0.00001 -0.00009 0.00003 -0.00006 1.97424 A46 1.93609 -0.00002 -0.00005 -0.00010 -0.00016 1.93594 A47 1.88049 0.00000 0.00013 0.00003 0.00016 1.88066 A48 1.96393 0.00001 -0.00011 0.00006 -0.00005 1.96388 A49 1.90711 0.00001 0.00001 0.00003 0.00004 1.90715 A50 1.92650 0.00000 0.00001 0.00002 0.00004 1.92654 A51 1.84630 0.00000 0.00001 -0.00004 -0.00002 1.84628 A52 1.95408 0.00001 -0.00004 0.00003 -0.00001 1.95407 A53 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Maximum Force 0.000095 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.043904 0.001800 NO RMS Displacement 0.004745 0.001200 NO Predicted change in Energy=-2.329965D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007104 0.246985 -0.069385 2 6 0 -0.042622 0.180721 1.443181 3 6 0 1.084108 0.183360 2.283819 4 6 0 0.938113 0.291518 3.670024 5 6 0 -0.321167 0.456387 4.257897 6 6 0 -1.428957 0.466544 3.422981 7 6 0 -1.278438 0.258094 2.061250 8 6 0 -2.654547 0.268877 1.427291 9 6 0 -2.519811 0.852494 0.012223 10 6 0 -1.406338 0.014813 -0.690158 11 1 0 -1.376480 0.332089 -1.746544 12 7 0 -1.712534 -1.432192 -0.604397 13 6 0 -3.033459 -1.769875 -0.090392 14 6 0 -3.246568 -1.172997 1.310116 15 1 0 -2.785899 -1.815111 2.066558 16 1 0 -4.323695 -1.148902 1.518396 17 1 0 -3.100133 -2.862427 -0.032010 18 1 0 -3.848629 -1.453880 -0.773175 19 6 0 -1.372755 -2.150994 -1.819105 20 1 0 -1.451051 -3.230173 -1.646415 21 1 0 -2.022617 -1.893827 -2.679852 22 1 0 -0.337767 -1.934782 -2.106032 23 6 0 -2.256364 2.331423 0.030202 24 6 0 -2.604269 3.115507 1.052301 25 6 0 -3.327867 2.655766 2.287623 26 6 0 -3.393624 1.099487 2.510519 27 1 0 -4.433946 0.801728 2.642319 28 8 0 -2.728821 0.741284 3.760830 29 1 0 -4.361001 3.021480 2.258526 30 8 0 -2.681181 3.310417 3.399557 31 6 0 -3.425154 3.445335 4.528109 32 8 0 -4.599780 3.160858 4.597540 33 6 0 -2.575571 3.983343 5.652717 34 1 0 -1.828224 3.228077 5.920708 35 1 0 -2.035609 4.880155 5.333944 36 1 0 -3.206236 4.207827 6.513840 37 1 0 -2.419113 4.186950 1.012630 38 1 0 -1.788173 2.772667 -0.848957 39 1 0 -3.449705 0.687574 -0.551403 40 8 0 -0.421733 0.714311 5.626724 41 6 0 -1.064438 -0.224723 6.403201 42 8 0 -1.487777 -1.268046 5.977863 43 6 0 -1.151199 0.261378 7.828653 44 1 0 -1.512498 -0.547692 8.464174 45 1 0 -0.175102 0.611995 8.176941 46 1 0 -1.846459 1.106128 7.887175 47 1 0 1.809669 0.295205 4.317828 48 1 0 2.082413 0.116651 1.858625 49 1 0 0.373494 1.234236 -0.371773 50 1 0 0.688531 -0.492491 -0.483978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514434 0.000000 3 C 2.594679 1.405773 0.000000 4 C 3.857279 2.435764 1.398063 0.000000 5 C 4.343714 2.841866 2.438509 1.399486 0.000000 6 C 3.777101 2.433767 2.773694 2.386353 1.387223 7 C 2.481133 1.383920 2.374183 2.739045 2.404360 8 C 3.041295 2.613460 3.836468 4.235276 3.673166 9 C 2.585923 2.938603 4.312322 5.064726 4.797571 10 C 1.548263 2.537397 3.882688 4.958246 5.084863 11 H 2.166863 3.460699 4.724451 5.890518 6.097741 12 N 2.452420 3.095589 4.332782 5.316745 5.398568 13 C 3.636893 3.886100 5.138712 5.844951 5.587521 14 C 3.796512 3.480736 4.641395 5.022501 4.461196 15 H 4.066472 3.449276 4.360967 4.569163 4.004569 16 H 4.806507 4.483429 5.621843 5.864378 5.109016 17 H 4.385963 4.559091 5.669899 6.321381 6.094299 18 H 4.259763 4.697856 6.029731 6.760276 6.434578 19 C 3.267541 4.224768 5.321594 6.437120 6.695836 20 H 4.081989 4.812845 5.790161 6.809914 7.051826 21 H 3.931909 5.022304 6.213249 7.339113 7.520026 22 H 3.002895 4.142388 5.077307 6.320373 6.798350 23 C 3.068220 3.394508 4.566368 5.254922 5.013397 24 C 4.028879 3.915072 4.870138 5.232194 4.749665 25 C 4.731298 4.199019 5.057502 5.069446 4.214201 26 C 4.341795 3.634907 4.576108 4.556447 3.592618 27 H 5.220920 4.594268 5.564154 5.493223 4.432189 28 O 4.724683 3.591851 4.126896 3.695530 2.474882 29 H 5.663340 5.232886 6.140422 6.125817 5.186275 30 O 5.344985 4.537003 5.020036 4.720825 3.801566 31 C 6.561209 5.622811 6.000897 5.451694 4.317588 32 O 7.166835 6.292764 6.820951 6.305684 5.073071 33 C 7.300674 6.212564 6.259600 5.468694 4.412174 34 H 6.934307 5.702894 5.565873 4.619695 3.566291 35 H 7.401153 6.418310 6.410599 5.715526 4.864865 36 H 8.322354 7.206776 7.245445 6.371844 5.242729 37 H 4.744668 4.677922 5.469663 5.788532 5.371241 38 H 3.187320 3.875438 4.976825 5.831803 5.796310 39 H 3.503993 3.980387 5.371050 6.101660 5.742000 40 O 5.730268 4.234438 3.704656 2.420043 1.396540 41 C 6.575320 5.080383 4.663914 3.427385 2.370379 42 O 6.407567 4.975011 4.729390 3.693683 2.700543 43 C 7.980487 6.481489 5.978953 4.654065 3.671142 44 H 8.701687 7.210094 6.743410 5.449186 4.485556 45 H 8.256110 6.748857 6.041377 4.653413 3.924851 46 H 8.211468 6.755387 6.390409 5.118768 3.990030 47 H 4.748750 3.421649 2.162439 1.085944 2.137763 48 H 2.846101 2.166212 1.087131 2.149690 3.413081 49 H 1.100435 2.139416 2.943039 4.188512 4.745676 50 H 1.096640 2.168350 2.876448 4.234701 4.940165 6 7 8 9 10 6 C 0.000000 7 C 1.385792 0.000000 8 C 2.350302 1.515155 0.000000 9 C 3.601693 2.468366 1.536614 0.000000 10 C 4.137932 2.765102 2.471066 1.560408 0.000000 11 H 5.171539 3.809774 3.422087 2.161316 1.103406 12 N 4.461545 3.186091 2.812255 2.500342 1.481532 13 C 4.463159 3.438360 2.569717 2.674170 2.488444 14 C 3.233574 2.546715 1.563080 2.513030 2.966216 15 H 2.981128 2.563326 2.183785 3.377456 3.584870 16 H 3.823169 3.398222 2.191906 3.086768 3.839650 17 H 5.080536 4.175878 3.483270 3.760236 3.403030 18 H 5.210621 4.191742 3.039042 2.775243 2.851094 19 C 5.859533 4.568343 4.247100 3.700060 2.442615 20 H 6.274151 5.093582 4.810345 4.534479 3.383247 21 H 6.570263 5.259526 4.684576 3.877725 2.825171 22 H 6.125932 4.802062 4.765286 4.125194 2.635804 23 C 3.958955 3.062709 2.522798 1.502318 2.570632 24 C 3.744126 3.307660 2.871663 2.492011 3.753066 25 C 3.112489 3.162315 2.625028 3.013667 4.419739 26 C 2.256794 2.320301 1.552266 2.658202 3.920479 27 H 3.122777 3.254291 2.219568 3.253290 4.570673 28 O 1.370865 2.285970 2.382035 3.756077 4.699790 29 H 4.059623 4.144565 3.343616 3.624964 5.144397 30 O 3.107447 3.615997 3.625122 4.188253 5.404813 31 C 3.752240 4.566431 4.505418 5.285423 6.563110 32 O 4.323544 5.088233 4.711472 5.538948 6.932202 33 C 4.319065 5.334667 5.626519 6.451395 7.572873 34 H 3.744879 4.900866 5.443388 6.405614 7.362514 35 H 4.847655 5.713780 6.075270 6.691578 7.768998 36 H 5.168107 6.256386 6.456986 7.348501 8.527520 37 H 4.542204 4.223347 3.946983 3.482751 4.618650 38 H 4.867924 3.879717 3.492975 2.228001 2.788686 39 H 4.464080 3.424151 2.173204 1.099807 2.155739 40 O 2.435646 3.695224 4.776934 5.995302 6.431309 41 C 3.080980 4.373951 5.247072 6.642523 7.105633 42 O 3.088638 4.208656 4.942791 6.414877 6.790792 43 C 4.419185 5.768808 6.575526 7.957330 8.526197 44 H 5.142886 6.457671 7.175568 8.626162 9.172212 45 H 4.918684 6.224490 7.198830 8.498125 8.972069 46 H 4.529062 5.914661 6.563848 7.907756 8.657674 47 H 3.364343 3.824909 5.318376 6.131330 5.958292 48 H 3.859968 3.369923 4.758992 5.013096 4.321811 49 H 4.270636 3.098601 3.652065 2.943534 2.180862 50 H 4.546188 3.303109 3.925404 3.514066 2.165258 11 12 13 14 15 11 H 0.000000 12 N 2.128408 0.000000 13 C 3.147486 1.457077 0.000000 14 C 3.886603 2.466942 1.537238 0.000000 15 H 4.597463 2.903917 2.171581 1.093951 0.000000 16 H 4.641038 3.377079 2.153721 1.097344 1.763273 17 H 4.014417 2.073314 1.096141 2.162619 2.366348 18 H 3.201351 2.142862 1.109301 2.186659 3.053517 19 C 2.484146 1.451772 2.427270 3.776199 4.148273 20 H 3.564449 2.094495 2.656631 4.024541 4.191704 21 H 2.498652 2.148668 2.782529 4.235268 4.808035 22 H 2.519298 2.097019 3.369979 4.550990 4.839233 23 C 2.815734 3.855291 4.176011 3.860006 4.649828 24 C 4.133813 4.921525 5.035564 4.343993 5.037131 25 C 5.047959 5.261605 5.032686 3.952411 4.509028 26 C 4.772876 4.351800 3.889433 2.574252 3.010201 27 H 5.369429 4.789326 4.005273 2.661610 3.145696 28 O 5.685722 4.981169 4.607671 3.152544 3.067404 29 H 5.672810 5.919959 5.498806 4.442419 5.090227 30 O 6.087285 6.281900 6.173590 4.978597 5.297064 31 C 7.297988 7.284638 6.977277 5.631728 5.842959 32 O 7.657610 7.516146 6.981561 5.605411 5.869949 33 C 8.337777 8.320116 8.142019 6.774678 6.821059 34 H 8.208384 8.019257 7.909832 6.529832 6.419140 35 H 8.441129 8.672600 8.639561 7.368735 7.487678 36 H 9.306089 9.203818 8.909470 7.485562 7.498719 37 H 4.853873 5.889719 6.089158 5.431594 6.104919 38 H 2.632788 4.212644 4.770833 4.728295 5.526607 39 H 2.419296 2.741164 2.534728 2.639743 3.682090 40 O 7.444643 6.715691 6.758528 5.493152 4.966088 41 C 8.174702 7.140338 6.959259 5.621425 4.929425 42 O 7.889187 6.588141 6.282092 4.989011 4.157247 43 C 9.578108 8.619722 8.389289 6.995665 6.339227 44 H 10.249452 9.113798 8.774260 7.387729 6.645103 45 H 9.999861 9.146272 9.065997 7.731325 7.074170 46 H 9.676185 8.863848 8.562823 7.100170 6.579952 47 H 6.850512 6.294292 6.866793 6.063619 5.535422 48 H 5.000760 4.781946 5.790492 5.510180 5.241698 49 H 2.401307 3.393444 4.550954 4.661369 5.022522 50 H 2.557006 2.581211 3.954723 4.377998 4.508461 16 17 18 19 20 16 H 0.000000 17 H 2.614772 0.000000 18 H 2.360085 1.758857 0.000000 19 C 4.566306 2.585282 2.776669 0.000000 20 H 4.753924 2.336881 3.109042 1.095709 0.000000 21 H 4.845117 3.018327 2.676432 1.108756 1.783395 22 H 5.444420 3.576697 3.786017 1.095571 1.768810 23 C 4.312916 5.262310 4.184405 4.928770 5.864378 24 C 4.621563 6.095679 5.075440 6.123531 6.991468 25 C 4.007353 5.990244 5.150619 6.617600 7.324163 26 C 2.627658 4.716710 4.184419 5.778856 6.308695 27 H 2.253955 4.728332 4.134727 6.163908 6.599024 28 O 3.338403 5.245021 5.160419 6.429609 6.829602 29 H 4.235714 6.438689 5.429788 7.232647 7.924616 30 O 5.110983 7.074969 6.439966 7.666383 8.351908 31 C 5.565317 7.790262 7.230855 8.707375 9.305065 32 O 5.303902 7.743490 7.120718 8.933241 9.473475 33 C 6.818246 8.913801 8.513293 9.741919 10.323598 34 H 6.690715 8.610856 8.414918 9.436449 9.955531 35 H 7.492881 9.480203 8.983538 10.051992 10.716554 36 H 7.409299 9.635762 9.250308 10.641158 11.180084 37 H 5.688106 7.158826 6.087002 7.020195 7.938601 38 H 5.235640 5.843195 4.702651 5.035494 6.064954 39 H 2.901821 3.604785 2.189554 3.738751 4.532373 40 O 5.964497 7.210280 7.576501 8.034599 8.337685 41 C 5.944592 7.246618 7.795057 8.450556 8.601076 42 O 5.286158 6.423419 7.154346 7.847645 7.872794 43 C 7.202289 8.680238 9.176584 9.947254 10.102364 44 H 7.517188 8.947833 9.571171 10.408455 10.460568 45 H 8.040386 9.381593 9.892787 10.439800 10.624906 46 H 7.196055 8.946207 9.250081 10.249152 10.480896 47 H 6.894956 7.279965 7.809863 7.333053 7.657204 48 H 6.538776 6.269624 6.676092 5.532278 5.997658 49 H 5.596039 5.381837 5.021296 4.074793 4.988448 50 H 5.437167 4.491642 4.646905 2.963461 3.663875 21 22 23 24 25 21 H 0.000000 22 H 1.780355 0.000000 23 C 5.025114 5.142472 0.000000 24 C 6.273812 6.373187 1.334358 0.000000 25 C 6.861362 7.022680 2.519775 1.503654 0.000000 26 C 6.146506 6.313287 2.993827 2.610329 1.573535 27 H 6.434751 6.842076 3.728939 3.351037 2.187848 28 O 6.994635 6.877394 4.082811 3.603967 2.488863 29 H 7.349549 7.733067 3.141832 2.133056 1.096340 30 O 8.029762 7.957086 3.534325 2.356590 1.443318 31 C 9.079012 9.082370 4.778916 3.586625 2.377533 32 O 9.227787 9.437594 5.200013 4.068518 2.684883 33 C 10.211689 10.011501 5.868850 4.681644 3.694897 34 H 10.012059 9.659458 5.973722 4.931157 3.971873 35 H 10.493232 10.231289 5.888501 4.665814 3.987217 36 H 11.097527 10.966401 6.816209 5.602137 4.503842 37 H 7.125131 7.178695 2.105857 1.088048 2.189970 38 H 5.018297 5.083698 1.089412 2.097220 3.496063 39 H 3.637376 4.356349 2.112953 3.030097 3.456689 40 O 8.852367 8.174366 6.107534 5.608435 4.833679 41 C 9.284711 8.709730 6.969196 6.493100 5.509837 42 O 8.696762 8.192461 6.994396 6.687544 5.692108 43 C 10.762572 10.206996 8.143852 7.495093 6.416696 44 H 11.236619 10.725356 8.942847 8.339475 7.190791 45 H 11.294353 10.594908 8.582392 7.932775 6.985771 46 H 10.986028 10.554027 7.962499 7.164313 5.995909 47 H 8.273198 7.130940 6.250004 6.172570 6.007350 48 H 6.441356 5.077810 5.203204 5.622124 5.991850 49 H 4.566547 3.681877 2.877769 3.799241 4.774223 50 H 3.759778 2.400948 4.112332 5.120579 5.807301 26 27 28 29 30 26 C 0.000000 27 H 1.090092 0.000000 28 O 1.460668 2.040140 0.000000 29 H 2.166421 2.253868 3.181230 0.000000 30 O 2.487203 3.152637 2.594848 2.051154 0.000000 31 C 3.094296 3.400371 2.895771 2.491279 1.358429 32 O 3.171706 3.068532 3.170948 2.355298 2.266838 33 C 4.342723 4.758017 3.756816 3.953918 2.353871 34 H 4.314020 4.839917 3.414717 4.457490 2.662803 35 H 4.910131 5.443384 4.481683 4.280223 2.573459 36 H 5.071832 5.300704 4.452405 4.566027 3.283258 37 H 3.567320 4.263235 4.418274 2.584861 2.556249 38 H 4.082043 4.803511 5.124595 4.042005 4.374529 39 H 3.090013 3.343893 4.372404 3.764742 4.804168 40 O 4.323335 5.001216 2.967312 5.673237 4.099408 41 C 4.725634 5.152806 3.268862 6.211562 4.912530 42 O 4.610850 4.908128 3.239263 6.363090 5.388339 43 C 5.832106 6.161694 4.389349 6.996236 5.590562 44 H 6.457387 6.652051 5.026165 7.704741 6.473111 45 H 6.534897 6.986114 5.102963 7.639045 6.032024 46 H 5.594837 5.856301 4.235374 6.455477 5.068961 47 H 5.566641 6.484337 4.594249 7.053402 5.486571 48 H 5.601599 6.598972 5.211192 7.079233 5.938556 49 H 4.745201 5.690631 5.190931 5.703346 5.278683 50 H 5.307108 6.139096 5.587387 6.735510 6.395225 31 32 33 34 35 31 C 0.000000 32 O 1.210575 0.000000 33 C 1.508637 2.426376 0.000000 34 H 2.129957 3.071940 1.095798 0.000000 35 H 2.153814 3.173837 1.094279 1.765407 0.000000 36 H 2.138328 2.590427 1.090718 1.791824 1.792916 37 H 3.731046 4.319694 4.647186 5.035654 4.393331 38 H 5.660833 6.141673 6.660142 6.785084 6.536894 39 H 5.779905 5.826785 7.079358 7.139439 7.363064 40 O 4.205471 4.949837 3.914878 2.895456 4.477117 41 C 4.749555 5.217395 4.533715 3.569034 5.305306 42 O 5.298223 5.586147 5.372718 4.509356 6.206055 43 C 5.118793 5.544348 4.540547 3.591646 5.323426 44 H 5.924113 6.183487 5.437343 4.563478 6.287568 45 H 5.648418 6.235911 4.847675 3.829790 5.455393 46 H 4.387196 4.756510 3.715209 2.893094 4.560487 47 H 6.113175 7.026467 5.883419 4.940165 6.069631 48 H 6.967035 7.837126 7.144456 6.440076 7.192143 49 H 6.582365 7.289677 7.249072 6.958324 7.186912 50 H 7.586164 8.193596 8.267192 7.822831 8.374632 36 37 38 39 40 36 H 0.000000 37 H 5.557275 0.000000 38 H 7.634223 2.421526 0.000000 39 H 7.897412 3.969126 2.682693 0.000000 40 O 4.554678 6.110533 6.930975 6.880304 0.000000 41 C 4.924129 7.096215 7.880478 7.408664 1.377596 42 O 5.764161 7.434911 7.938706 7.092596 2.278044 43 C 4.639652 7.967176 9.056115 8.700007 2.363422 44 H 5.411794 8.874925 9.891166 9.303724 3.291434 45 H 4.988356 8.315242 9.420049 9.322700 2.564158 46 H 3.654529 7.555049 8.893860 8.599720 2.700556 47 H 6.729813 6.629677 6.765940 7.178049 2.620689 48 H 8.147304 6.127543 5.419119 6.061231 4.563607 49 H 8.310738 4.293454 2.695788 3.866258 6.073275 50 H 9.286100 5.813300 4.114429 4.303731 6.326905 41 42 43 44 45 41 C 0.000000 42 O 1.203599 0.000000 43 C 1.508554 2.424427 0.000000 44 H 2.133700 2.588680 1.090420 0.000000 45 H 2.153409 3.177045 1.094076 1.793322 0.000000 46 H 2.141238 3.067708 1.095634 1.783137 1.766795 47 H 3.588816 4.009067 4.592796 5.379540 4.351140 48 H 5.538265 5.624212 6.791055 7.549702 6.727767 49 H 7.077886 7.074151 8.397507 9.209027 8.588868 50 H 7.111809 6.862447 8.547091 9.215041 8.773669 46 47 48 49 50 46 H 0.000000 47 H 5.173500 0.000000 48 H 7.263505 2.480716 0.000000 49 H 8.553059 4.993669 3.023917 0.000000 50 H 8.891454 4.993471 2.793161 1.758813 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.767140 -0.707697 1.634815 2 6 0 1.365806 -1.169886 1.294000 3 6 0 0.616615 -2.104793 2.029432 4 6 0 -0.728991 -2.334674 1.727637 5 6 0 -1.384744 -1.606636 0.728384 6 6 0 -0.644549 -0.675680 0.014369 7 6 0 0.712112 -0.529120 0.256051 8 6 0 1.253062 0.509884 -0.704958 9 6 0 2.391548 1.261883 0.001816 10 6 0 3.376950 0.163757 0.509729 11 1 0 4.264234 0.681997 0.911797 12 7 0 3.773954 -0.732347 -0.601271 13 6 0 3.355230 -0.313245 -1.932473 14 6 0 1.828459 -0.147775 -2.000961 15 1 0 1.351427 -1.120131 -2.154887 16 1 0 1.584082 0.474100 -2.871429 17 1 0 3.667143 -1.089454 -2.640805 18 1 0 3.859948 0.617552 -2.263270 19 6 0 5.171962 -1.118759 -0.538819 20 1 0 5.371424 -1.910918 -1.269078 21 1 0 5.870115 -0.281756 -0.742164 22 1 0 5.407488 -1.515930 0.454689 23 6 0 1.884594 2.177865 1.079282 24 6 0 0.645342 2.672582 1.083858 25 6 0 -0.388055 2.426218 0.019728 26 6 0 -0.074061 1.262299 -0.991564 27 1 0 -0.136342 1.647678 -2.009359 28 8 0 -1.103844 0.229880 -0.906653 29 1 0 -0.523033 3.339621 -0.571402 30 8 0 -1.630760 2.186933 0.713698 31 6 0 -2.765527 2.419583 0.004115 32 8 0 -2.778679 2.915469 -1.100157 33 6 0 -3.973118 1.966071 0.786443 34 1 0 -3.941824 0.874681 0.879512 35 1 0 -3.956258 2.381995 1.798456 36 1 0 -4.882427 2.271482 0.267265 37 1 0 0.327410 3.354877 1.869504 38 1 0 2.579740 2.465612 1.867186 39 1 0 2.942474 1.876745 -0.724821 40 8 0 -2.762929 -1.749793 0.553919 41 6 0 -3.199787 -2.265093 -0.646661 42 8 0 -2.462997 -2.646014 -1.518836 43 6 0 -4.707835 -2.265882 -0.685740 44 1 0 -5.045524 -2.818894 -1.562758 45 1 0 -5.117298 -2.711169 0.225886 46 1 0 -5.074474 -1.235064 -0.744086 47 1 0 -1.306762 -3.055938 2.297930 48 1 0 1.076425 -2.646827 2.852005 49 1 0 2.732047 -0.131957 2.571964 50 1 0 3.433052 -1.559082 1.820081 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3095870 0.1692751 0.1371408 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2713.6001991366 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 2.94D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000498 0.000031 0.000037 Ang= -0.06 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) = -1244.93643599 A.U. after 9 cycles NFock= 9 Conv=0.87D-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 -0.000028737 -0.000040228 -0.000024531 2 6 0.000097907 0.000012442 0.000013067 3 6 -0.000033291 -0.000007116 -0.000101759 4 6 -0.000044916 0.000005514 0.000096926 5 6 0.000072916 -0.000013624 -0.000041779 6 6 -0.000019501 -0.000033308 -0.000056859 7 6 -0.000064871 -0.000016320 0.000084667 8 6 -0.000007008 -0.000027377 -0.000099143 9 6 -0.000032973 0.000092588 0.000133355 10 6 0.000158641 -0.000088174 -0.000030401 11 1 -0.000031915 0.000005623 -0.000002717 12 7 -0.000050212 0.000061734 0.000018537 13 6 -0.000032205 -0.000016176 -0.000019054 14 6 0.000003100 0.000019403 0.000005753 15 1 -0.000003509 0.000000769 -0.000006321 16 1 0.000002851 0.000026669 0.000003416 17 1 0.000009491 0.000011227 -0.000011810 18 1 0.000000756 -0.000001347 0.000014369 19 6 0.000015694 -0.000008278 -0.000007251 20 1 -0.000009827 0.000008936 0.000000319 21 1 -0.000000639 -0.000003803 -0.000003070 22 1 -0.000009462 -0.000000244 -0.000002097 23 6 0.000002031 -0.000020275 0.000010308 24 6 -0.000029836 0.000009280 -0.000019730 25 6 0.000091124 -0.000015075 0.000058321 26 6 -0.000025204 -0.000049384 0.000008234 27 1 0.000025119 0.000019767 -0.000007243 28 8 -0.000029920 0.000033267 0.000039549 29 1 -0.000005818 0.000012967 0.000002024 30 8 0.000008388 -0.000020395 -0.000068453 31 6 -0.000052438 0.000033551 0.000075435 32 8 0.000020388 0.000017879 0.000001186 33 6 0.000016731 -0.000007191 -0.000021385 34 1 -0.000001109 0.000035191 0.000020981 35 1 -0.000005895 -0.000001598 -0.000005430 36 1 0.000010859 -0.000005223 -0.000001054 37 1 0.000005093 0.000011007 -0.000004888 38 1 -0.000021109 -0.000003787 -0.000010303 39 1 0.000007611 0.000000368 -0.000060356 40 8 0.000029941 -0.000049087 0.000026546 41 6 0.000009807 0.000013333 -0.000008623 42 8 -0.000043619 0.000021013 -0.000005131 43 6 0.000088092 -0.000014051 0.000008605 44 1 -0.000009441 0.000001553 0.000006222 45 1 -0.000031643 0.000019129 -0.000007861 46 1 -0.000044349 -0.000023388 -0.000002449 47 1 -0.000001054 -0.000012547 -0.000008717 48 1 -0.000001803 -0.000008448 0.000001619 49 1 -0.000014120 0.000001789 -0.000004187 50 1 0.000009885 0.000011446 0.000013161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158641 RMS 0.000037190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133814 RMS 0.000021729 Search for a local minimum. Step number 29 out of a maximum of 300 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 24 25 26 27 28 29 DE= -3.80D-06 DEPred=-2.33D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 4.61D-02 DXNew= 8.3499D-01 1.3834D-01 Trust test= 1.63D+00 RLast= 4.61D-02 DXMaxT set to 4.96D-01 ITU= 1 1 1 0 1 0 -1 1 0 -1 1 1 1 1 0 1 0 -1 1 1 ITU= 1 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00091 0.00152 0.00381 0.00564 0.00736 Eigenvalues --- 0.00839 0.00945 0.01077 0.01257 0.01283 Eigenvalues --- 0.01393 0.01563 0.01801 0.01843 0.01899 Eigenvalues --- 0.02226 0.02290 0.02581 0.02656 0.02766 Eigenvalues --- 0.02798 0.02831 0.02894 0.03049 0.03423 Eigenvalues --- 0.03692 0.03719 0.03845 0.04210 0.04232 Eigenvalues --- 0.04509 0.04629 0.04834 0.04945 0.04998 Eigenvalues --- 0.05275 0.05347 0.05634 0.05758 0.05833 Eigenvalues --- 0.06588 0.06704 0.07094 0.07121 0.07231 Eigenvalues --- 0.07307 0.07397 0.07435 0.07505 0.07541 Eigenvalues --- 0.08265 0.08519 0.08823 0.09203 0.09262 Eigenvalues --- 0.09294 0.09383 0.10219 0.10951 0.12502 Eigenvalues --- 0.14978 0.15497 0.15844 0.15915 0.15977 Eigenvalues --- 0.15994 0.15999 0.16006 0.16022 0.16038 Eigenvalues --- 0.16056 0.16065 0.16093 0.16676 0.16829 Eigenvalues --- 0.16933 0.18559 0.18887 0.20308 0.20976 Eigenvalues --- 0.21987 0.22515 0.24030 0.24258 0.24476 Eigenvalues --- 0.24765 0.24867 0.25164 0.25320 0.25417 Eigenvalues --- 0.25976 0.26325 0.26796 0.26983 0.27868 Eigenvalues --- 0.28229 0.29042 0.29979 0.30579 0.30799 Eigenvalues --- 0.30902 0.31057 0.31612 0.31766 0.31911 Eigenvalues --- 0.31937 0.31988 0.32007 0.32042 0.32056 Eigenvalues --- 0.32070 0.32093 0.32107 0.32131 0.32136 Eigenvalues --- 0.32154 0.32189 0.32201 0.32232 0.32277 Eigenvalues --- 0.32662 0.33259 0.33275 0.33364 0.33524 Eigenvalues --- 0.34635 0.35986 0.36414 0.37563 0.39559 Eigenvalues --- 0.44110 0.46027 0.46597 0.50215 0.51097 Eigenvalues --- 0.51860 0.54009 0.54423 0.55096 0.55508 Eigenvalues --- 0.58050 0.61323 0.99641 1.00469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-4.00411301D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39066 -0.16079 -0.43892 0.13580 0.07325 Iteration 1 RMS(Cart)= 0.00322925 RMS(Int)= 0.00001888 Iteration 2 RMS(Cart)= 0.00001856 RMS(Int)= 0.00000605 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86187 0.00000 -0.00007 -0.00001 -0.00008 2.86179 R2 2.92579 -0.00004 0.00007 -0.00022 -0.00016 2.92563 R3 2.07952 0.00000 0.00001 -0.00002 -0.00001 2.07951 R4 2.07235 -0.00001 0.00002 0.00000 0.00002 2.07237 R5 2.65653 -0.00006 0.00003 -0.00006 -0.00003 2.65649 R6 2.61523 0.00007 -0.00003 0.00007 0.00004 2.61527 R7 2.64196 0.00005 -0.00015 0.00012 -0.00003 2.64193 R8 2.05438 0.00000 0.00003 -0.00001 0.00002 2.05440 R9 2.64464 -0.00005 -0.00003 0.00002 -0.00001 2.64463 R10 2.05214 -0.00001 0.00002 -0.00002 0.00000 2.05214 R11 2.62147 0.00004 -0.00004 0.00003 -0.00002 2.62146 R12 2.63908 0.00002 0.00003 -0.00003 0.00000 2.63908 R13 2.61877 -0.00003 0.00005 0.00002 0.00006 2.61883 R14 2.59056 0.00004 -0.00006 0.00012 0.00004 2.59060 R15 2.86323 0.00000 0.00010 -0.00007 0.00004 2.86327 R16 2.90378 -0.00001 0.00017 -0.00021 -0.00003 2.90375 R17 2.95379 -0.00003 -0.00002 -0.00002 -0.00004 2.95375 R18 2.93336 0.00005 0.00020 -0.00011 0.00010 2.93346 R19 2.94874 0.00009 -0.00006 0.00031 0.00025 2.94899 R20 2.83897 -0.00005 0.00001 -0.00001 -0.00001 2.83896 R21 2.07833 0.00003 -0.00004 0.00005 0.00002 2.07835 R22 2.08514 0.00000 0.00002 0.00002 0.00004 2.08518 R23 2.79969 -0.00004 0.00004 0.00001 0.00005 2.79974 R24 2.75348 0.00000 0.00001 0.00004 0.00005 2.75353 R25 2.74345 0.00001 0.00002 0.00004 0.00006 2.74352 R26 2.90496 0.00001 -0.00004 0.00009 0.00006 2.90502 R27 2.07141 -0.00001 0.00003 -0.00003 -0.00001 2.07140 R28 2.09627 -0.00001 -0.00001 -0.00003 -0.00003 2.09624 R29 2.06727 0.00000 0.00002 -0.00001 0.00001 2.06728 R30 2.07368 0.00000 0.00001 -0.00001 0.00000 2.07368 R31 2.07059 -0.00001 0.00002 -0.00002 0.00000 2.07059 R32 2.09525 0.00000 0.00000 0.00000 0.00000 2.09524 R33 2.07033 0.00000 0.00001 -0.00001 0.00000 2.07033 R34 2.52157 -0.00002 -0.00005 0.00007 0.00001 2.52158 R35 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 R36 2.84149 0.00001 -0.00013 0.00005 -0.00009 2.84141 R37 2.05611 0.00001 0.00002 0.00004 0.00006 2.05617 R38 2.97355 0.00006 0.00001 0.00019 0.00021 2.97376 R39 2.07178 0.00001 0.00006 -0.00007 0.00000 2.07178 R40 2.72748 0.00000 0.00017 -0.00020 -0.00003 2.72745 R41 2.05998 -0.00003 -0.00006 0.00001 -0.00005 2.05993 R42 2.76026 0.00002 0.00009 -0.00003 0.00006 2.76032 R43 2.56706 0.00008 0.00003 0.00014 0.00018 2.56723 R44 2.28766 -0.00002 0.00003 -0.00005 -0.00002 2.28763 R45 2.85091 0.00000 0.00002 0.00001 0.00003 2.85094 R46 2.07076 -0.00002 -0.00008 -0.00002 -0.00011 2.07065 R47 2.06789 -0.00001 0.00010 0.00003 0.00013 2.06802 R48 2.06116 -0.00001 0.00000 -0.00003 -0.00003 2.06113 R49 2.60328 -0.00002 0.00008 -0.00002 0.00006 2.60334 R50 2.27447 0.00000 -0.00001 -0.00001 -0.00002 2.27446 R51 2.85075 0.00000 0.00000 0.00001 0.00000 2.85076 R52 2.06060 0.00000 0.00005 0.00000 0.00005 2.06064 R53 2.06750 -0.00002 -0.00007 -0.00007 -0.00014 2.06736 R54 2.07045 0.00001 0.00009 0.00004 0.00013 2.07058 A1 1.95271 0.00000 0.00003 -0.00011 -0.00008 1.95263 A2 1.89844 0.00001 -0.00008 0.00009 0.00001 1.89846 A3 1.94224 -0.00001 0.00003 0.00001 0.00005 1.94229 A4 1.91445 -0.00001 0.00008 -0.00016 -0.00008 1.91437 A5 1.89713 0.00001 -0.00008 0.00016 0.00008 1.89722 A6 1.85634 0.00000 0.00001 0.00001 0.00002 1.85636 A7 2.18753 -0.00001 -0.00023 0.00008 -0.00015 2.18737 A8 2.05393 0.00000 0.00016 -0.00007 0.00009 2.05402 A9 2.03594 0.00001 0.00004 0.00001 0.00005 2.03600 A10 2.10524 0.00000 0.00004 -0.00004 0.00000 2.10524 A11 2.09672 0.00000 -0.00006 0.00004 -0.00002 2.09671 A12 2.08110 0.00000 0.00002 0.00000 0.00002 2.08111 A13 2.11715 0.00000 -0.00003 0.00001 -0.00003 2.11713 A14 2.10357 -0.00001 0.00000 0.00001 0.00001 2.10359 A15 2.06144 0.00001 0.00003 -0.00002 0.00001 2.06145 A16 2.05625 0.00002 0.00002 0.00004 0.00005 2.05630 A17 2.09241 -0.00002 -0.00001 -0.00006 -0.00008 2.09233 A18 2.13065 0.00000 0.00000 0.00000 -0.00001 2.13064 A19 2.09853 -0.00002 0.00006 -0.00007 -0.00001 2.09851 A20 2.22729 0.00001 -0.00005 0.00000 -0.00006 2.22724 A21 1.95552 0.00001 -0.00001 0.00005 0.00004 1.95556 A22 2.14630 0.00000 -0.00012 0.00005 -0.00007 2.14623 A23 2.24537 -0.00001 -0.00003 -0.00001 -0.00004 2.24533 A24 1.88749 0.00001 0.00012 -0.00006 0.00006 1.88755 A25 1.88429 0.00001 -0.00027 0.00035 0.00008 1.88437 A26 1.94851 -0.00001 0.00022 -0.00005 0.00016 1.94867 A27 1.71556 0.00000 0.00007 -0.00017 -0.00010 1.71546 A28 1.89076 0.00000 0.00002 -0.00012 -0.00010 1.89066 A29 2.07277 0.00000 -0.00004 0.00005 0.00001 2.07278 A30 1.94505 0.00000 0.00002 -0.00004 -0.00003 1.94503 A31 1.84751 -0.00001 0.00008 -0.00015 -0.00007 1.84744 A32 1.95870 0.00002 -0.00016 0.00038 0.00023 1.95893 A33 1.91862 0.00002 -0.00005 0.00009 0.00004 1.91866 A34 1.99186 0.00001 -0.00013 0.00021 0.00007 1.99193 A35 1.86728 -0.00001 0.00015 -0.00042 -0.00028 1.86700 A36 1.87761 -0.00002 0.00012 -0.00014 -0.00002 1.87759 A37 1.96483 0.00001 0.00001 -0.00005 -0.00004 1.96479 A38 1.89261 0.00001 -0.00002 0.00021 0.00018 1.89280 A39 1.88602 0.00001 -0.00009 0.00001 -0.00007 1.88596 A40 1.87118 -0.00001 0.00007 -0.00010 -0.00004 1.87114 A41 1.92921 -0.00002 0.00003 -0.00016 -0.00014 1.92907 A42 1.91969 0.00000 0.00001 0.00010 0.00011 1.91979 A43 2.01988 0.00002 -0.00012 0.00012 0.00000 2.01987 A44 1.96793 -0.00001 -0.00005 0.00000 -0.00005 1.96788 A45 1.97424 0.00000 -0.00004 0.00005 0.00001 1.97425 A46 1.93594 -0.00001 -0.00006 -0.00015 -0.00021 1.93572 A47 1.88066 -0.00001 0.00011 -0.00014 -0.00004 1.88062 A48 1.96388 0.00001 -0.00006 0.00007 0.00000 1.96388 A49 1.90715 0.00001 0.00004 0.00009 0.00013 1.90729 A50 1.92654 0.00000 -0.00002 0.00012 0.00011 1.92664 A51 1.84628 0.00000 0.00001 0.00002 0.00002 1.84630 A52 1.95407 0.00001 -0.00001 0.00000 -0.00001 1.95406 A53 1.90723 0.00000 0.00002 -0.00004 -0.00003 1.90720 A54 1.91483 -0.00002 0.00002 -0.00011 -0.00009 1.91474 A55 1.92164 0.00000 -0.00004 0.00000 -0.00003 1.92160 A56 1.89391 0.00001 -0.00001 0.00010 0.00009 1.89400 A57 1.87024 0.00000 0.00002 0.00006 0.00008 1.87032 A58 1.91671 -0.00001 0.00002 -0.00003 -0.00001 1.91670 A59 1.97962 0.00001 -0.00004 0.00001 -0.00002 1.97960 A60 1.92040 0.00000 0.00001 -0.00003 -0.00001 1.92038 A61 1.88485 0.00000 0.00001 0.00003 0.00004 1.88489 A62 1.87880 0.00000 0.00000 0.00004 0.00004 1.87884 A63 1.88033 0.00000 -0.00001 -0.00001 -0.00002 1.88031 A64 2.14350 0.00001 -0.00014 0.00010 -0.00001 2.14349 A65 2.05379 -0.00002 0.00007 -0.00012 -0.00006 2.05372 A66 2.08542 0.00000 0.00008 -0.00001 0.00006 2.08548 A67 2.18352 0.00002 -0.00005 0.00001 -0.00001 2.18351 A68 2.10174 -0.00001 0.00008 0.00002 0.00008 2.10182 A69 1.99646 0.00000 -0.00007 -0.00001 -0.00010 1.99637 A70 2.02515 -0.00002 -0.00010 0.00017 0.00011 2.02526 A71 1.90677 0.00000 -0.00040 -0.00005 -0.00047 1.90630 A72 1.85316 -0.00006 0.00017 0.00004 0.00020 1.85336 A73 1.86952 -0.00001 -0.00010 0.00004 -0.00007 1.86944 A74 1.93713 0.00013 0.00008 0.00027 0.00034 1.93747 A75 1.86645 -0.00004 0.00039 -0.00053 -0.00014 1.86632 A76 1.99378 -0.00001 -0.00013 0.00002 -0.00007 1.99371 A77 1.97425 0.00001 0.00016 -0.00014 0.00002 1.97427 A78 1.82287 0.00000 0.00005 0.00006 0.00011 1.82298 A79 1.90410 -0.00002 0.00007 -0.00013 -0.00007 1.90403 A80 1.92280 0.00003 -0.00014 0.00036 0.00021 1.92301 A81 1.83783 0.00000 -0.00003 -0.00016 -0.00019 1.83764 A82 1.84393 -0.00001 0.00017 -0.00031 -0.00012 1.84381 A83 2.02605 0.00007 -0.00016 -0.00008 -0.00024 2.02581 A84 2.16002 0.00000 -0.00019 0.00006 -0.00013 2.15989 A85 1.92442 0.00000 0.00007 -0.00015 -0.00008 1.92434 A86 2.19873 0.00000 0.00013 0.00009 0.00022 2.19895 A87 1.89714 0.00006 0.00028 0.00041 0.00068 1.89783 A88 1.93156 -0.00003 -0.00036 -0.00025 -0.00062 1.93094 A89 1.91379 -0.00001 -0.00002 -0.00011 -0.00013 1.91367 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-0.00025 0.00066 0.00041 2.47564 D62 0.36842 0.00000 -0.00044 0.00103 0.00059 0.36901 D63 2.50207 0.00000 -0.00048 0.00100 0.00052 2.50259 D64 -1.73540 0.00000 -0.00043 0.00098 0.00055 -1.73485 D65 2.67980 0.00000 -0.00046 0.00096 0.00050 2.68030 D66 -1.46974 0.00000 -0.00051 0.00093 0.00043 -1.46931 D67 0.57598 0.00000 -0.00046 0.00091 0.00046 0.57643 D68 1.53659 0.00004 0.00044 -0.00015 0.00029 1.53688 D69 -2.55429 0.00001 0.00058 -0.00043 0.00016 -2.55414 D70 -0.56518 0.00001 0.00065 -0.00065 0.00000 -0.56519 D71 -0.48482 0.00003 0.00074 -0.00048 0.00026 -0.48456 D72 1.70749 0.00000 0.00088 -0.00076 0.00012 1.70761 D73 -2.58659 0.00000 0.00094 -0.00099 -0.00004 -2.58663 D74 -2.70043 0.00002 0.00073 -0.00031 0.00042 -2.70001 D75 -0.50812 -0.00001 0.00087 -0.00059 0.00028 -0.50784 D76 1.48098 0.00000 0.00094 -0.00081 0.00013 1.48111 D77 -1.18053 0.00000 -0.00002 -0.00016 -0.00018 -1.18071 D78 3.02277 -0.00001 -0.00004 -0.00032 -0.00036 3.02241 D79 0.93045 0.00001 -0.00010 -0.00029 -0.00039 0.93006 D80 0.98228 0.00002 -0.00024 0.00035 0.00011 0.98238 D81 -1.09761 0.00001 -0.00026 0.00019 -0.00007 -1.09769 D82 3.09326 0.00003 -0.00033 0.00022 -0.00010 3.09315 D83 3.05696 -0.00001 -0.00007 0.00001 -0.00006 3.05690 D84 0.97707 -0.00002 -0.00009 -0.00015 -0.00024 0.97683 D85 -1.11525 0.00000 -0.00015 -0.00012 -0.00027 -1.11552 D86 -0.42102 -0.00001 -0.00033 0.00082 0.00047 -0.42055 D87 2.75405 0.00002 -0.00084 0.00173 0.00088 2.75493 D88 -2.52278 -0.00002 -0.00023 0.00058 0.00034 -2.52244 D89 0.65229 0.00001 -0.00073 0.00149 0.00075 0.65304 D90 1.69160 0.00001 -0.00041 0.00107 0.00065 1.69225 D91 -1.41652 0.00003 -0.00092 0.00199 0.00106 -1.41546 D92 2.31161 0.00000 0.00009 0.00059 0.00068 2.31229 D93 -1.66022 0.00001 -0.00014 0.00078 0.00065 -1.65957 D94 0.15441 0.00000 0.00012 0.00074 0.00086 0.15527 D95 2.46577 0.00000 -0.00011 0.00093 0.00083 2.46660 D96 -1.90850 0.00002 0.00001 0.00091 0.00092 -1.90758 D97 0.40286 0.00002 -0.00021 0.00110 0.00089 0.40375 D98 -1.00251 0.00000 -0.00032 -0.00027 -0.00060 -1.00311 D99 -3.08932 0.00000 -0.00040 -0.00021 -0.00061 -3.08993 D100 1.16529 0.00000 -0.00044 -0.00018 -0.00062 1.16467 D101 2.97224 0.00000 -0.00009 -0.00044 -0.00054 2.97171 D102 0.88544 0.00000 -0.00017 -0.00038 -0.00055 0.88489 D103 -1.14314 0.00000 -0.00021 -0.00035 -0.00056 -1.14370 D104 2.96936 -0.00001 0.00004 -0.00022 -0.00018 2.96918 D105 -1.20320 -0.00001 0.00005 -0.00020 -0.00015 -1.20335 D106 0.90429 -0.00001 0.00002 -0.00023 -0.00021 0.90409 D107 -0.98029 0.00001 -0.00022 0.00000 -0.00022 -0.98051 D108 1.13034 0.00000 -0.00021 0.00002 -0.00019 1.13015 D109 -3.04536 0.00001 -0.00024 -0.00001 -0.00025 -3.04560 D110 0.69704 0.00001 0.00047 -0.00069 -0.00022 0.69682 D111 -1.42836 0.00000 0.00049 -0.00064 -0.00015 -1.42851 D112 2.81298 0.00000 0.00048 -0.00076 -0.00028 2.81270 D113 2.76791 0.00000 0.00059 -0.00090 -0.00031 2.76760 D114 0.64251 -0.00001 0.00061 -0.00085 -0.00024 0.64227 D115 -1.39933 -0.00001 0.00060 -0.00098 -0.00037 -1.39970 D116 -1.49187 0.00000 0.00061 -0.00076 -0.00014 -1.49201 D117 2.66592 0.00000 0.00063 -0.00070 -0.00008 2.66584 D118 0.62407 -0.00001 0.00063 -0.00083 -0.00021 0.62387 D119 -0.03192 0.00003 -0.00111 0.00086 -0.00026 -0.03219 D120 -3.11215 0.00003 -0.00030 0.00056 0.00026 -3.11188 D121 3.07561 0.00000 -0.00059 -0.00007 -0.00068 3.07493 D122 -0.00461 0.00001 0.00022 -0.00037 -0.00015 -0.00476 D123 0.23912 -0.00003 0.00235 -0.00240 -0.00004 0.23908 D124 -1.87559 0.00000 0.00287 -0.00253 0.00035 -1.87524 D125 2.40042 0.00008 0.00252 -0.00190 0.00063 2.40105 D126 -2.96057 -0.00004 0.00159 -0.00212 -0.00054 -2.96111 D127 1.20790 -0.00001 0.00211 -0.00225 -0.00015 1.20775 D128 -0.79928 0.00008 0.00176 -0.00162 0.00014 -0.79914 D129 0.03043 0.00001 -0.00199 0.00203 0.00004 0.03047 D130 -2.19828 0.00002 -0.00217 0.00230 0.00013 -2.19815 D131 2.07553 0.00002 -0.00210 0.00237 0.00029 2.07582 D132 2.16493 -0.00002 -0.00266 0.00210 -0.00055 2.16437 D133 -0.06378 -0.00001 -0.00284 0.00237 -0.00047 -0.06425 D134 -2.07315 -0.00001 -0.00277 0.00244 -0.00031 -2.07346 D135 -2.08665 -0.00001 -0.00221 0.00163 -0.00058 -2.08723 D136 1.96783 0.00000 -0.00239 0.00190 -0.00049 1.96733 D137 -0.04154 0.00000 -0.00232 0.00197 -0.00034 -0.04188 D138 2.73777 -0.00006 0.00002 -0.00282 -0.00282 2.73495 D139 -1.33017 -0.00004 0.00006 -0.00240 -0.00232 -1.33249 D140 0.70332 -0.00001 0.00021 -0.00252 -0.00231 0.70102 D141 0.54383 -0.00002 -0.00048 0.00057 0.00010 0.54393 D142 -1.60474 -0.00002 -0.00029 0.00031 -0.00001 -1.60475 D143 2.62760 -0.00001 -0.00029 0.00037 0.00008 2.62768 D144 -0.11808 0.00005 0.00061 -0.00002 0.00059 -0.11749 D145 3.01755 0.00008 0.00109 0.00034 0.00143 3.01897 D146 -1.16618 -0.00002 0.00668 0.00181 0.00850 -1.15769 D147 0.88906 -0.00001 0.00669 0.00194 0.00863 0.89769 D148 3.01624 -0.00002 0.00590 0.00160 0.00751 3.02375 D149 1.96928 0.00002 0.00718 0.00218 0.00936 1.97864 D150 -2.25867 0.00003 0.00718 0.00231 0.00949 -2.24918 D151 -0.13148 0.00001 0.00640 0.00197 0.00837 -0.12311 D152 0.05666 0.00000 0.00058 0.00067 0.00125 0.05791 D153 -3.08062 0.00001 0.00088 0.00107 0.00195 -3.07867 D154 -2.98330 0.00000 0.00612 0.00554 0.01166 -2.97164 D155 -0.85860 0.00003 0.00668 0.00608 0.01276 -0.84584 D156 1.20930 0.00003 0.00682 0.00616 0.01298 1.22228 D157 0.16275 0.00001 0.00643 0.00596 0.01239 0.17513 D158 2.28745 0.00004 0.00699 0.00650 0.01349 2.30093 D159 -1.92784 0.00004 0.00712 0.00658 0.01370 -1.91414 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.025744 0.001800 NO RMS Displacement 0.003229 0.001200 NO Predicted change in Energy=-1.381219D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007074 0.246528 -0.069565 2 6 0 -0.042508 0.179477 1.442926 3 6 0 1.084384 0.181687 2.283320 4 6 0 0.938695 0.289428 3.669574 5 6 0 -0.320448 0.454310 4.257723 6 6 0 -1.428445 0.464657 3.423098 7 6 0 -1.278242 0.256631 2.061234 8 6 0 -2.654417 0.268437 1.427389 9 6 0 -2.519622 0.852653 0.012592 10 6 0 -1.406343 0.014834 -0.690226 11 1 0 -1.376707 0.332298 -1.746583 12 7 0 -1.712898 -1.432125 -0.604473 13 6 0 -3.034223 -1.769471 -0.091197 14 6 0 -3.247413 -1.172951 1.309484 15 1 0 -2.787398 -1.815665 2.065822 16 1 0 -4.324581 -1.148069 1.517450 17 1 0 -3.101354 -2.862018 -0.033331 18 1 0 -3.848942 -1.452830 -0.774192 19 6 0 -1.372566 -2.151094 -1.818968 20 1 0 -1.450995 -3.230245 -1.646182 21 1 0 -2.022001 -1.893957 -2.680042 22 1 0 -0.337439 -1.934928 -2.105432 23 6 0 -2.255986 2.331539 0.030870 24 6 0 -2.603279 3.115353 1.053393 25 6 0 -3.326560 2.655375 2.288755 26 6 0 -3.392869 1.098944 2.511199 27 1 0 -4.433273 0.801624 2.643140 28 8 0 -2.728147 0.739818 3.761326 29 1 0 -4.359597 3.021351 2.259539 30 8 0 -2.680019 3.309932 3.400809 31 6 0 -3.425461 3.447348 4.528202 32 8 0 -4.600562 3.164539 4.596175 33 6 0 -2.576908 3.986761 5.652934 34 1 0 -1.824615 3.235410 5.917847 35 1 0 -2.042922 4.887639 5.335321 36 1 0 -3.207537 4.206002 6.515415 37 1 0 -2.418273 4.186861 1.013934 38 1 0 -1.788545 2.772988 -0.848584 39 1 0 -3.449474 0.687975 -0.551193 40 8 0 -0.420591 0.712482 5.626536 41 6 0 -1.062754 -0.226495 6.403584 42 8 0 -1.484898 -1.270579 5.978953 43 6 0 -1.151521 0.261125 7.828395 44 1 0 -1.500994 -0.551173 8.466448 45 1 0 -0.179500 0.625618 8.173590 46 1 0 -1.858227 1.096428 7.886731 47 1 0 1.810386 0.292907 4.317201 48 1 0 2.082594 0.114991 1.857874 49 1 0 0.373474 1.233938 -0.371471 50 1 0 0.688512 -0.492739 -0.484634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514392 0.000000 3 C 2.594523 1.405756 0.000000 4 C 3.857134 2.435736 1.398047 0.000000 5 C 4.343593 2.841806 2.438471 1.399480 0.000000 6 C 3.777112 2.433769 2.773712 2.386380 1.387214 7 C 2.481185 1.383943 2.374225 2.739096 2.404373 8 C 3.041345 2.613470 3.836506 4.235361 3.673248 9 C 2.585930 2.938557 4.312222 5.064651 4.797518 10 C 1.548178 2.537221 3.882465 4.958070 5.084732 11 H 2.166943 3.460696 4.724381 5.890474 6.097726 12 N 2.452313 3.095045 4.332265 5.316217 5.398009 13 C 3.637080 3.886166 5.138898 5.845215 5.587744 14 C 3.796907 3.481133 4.641968 5.023155 4.461751 15 H 4.067274 3.450074 4.362042 4.570252 4.005379 16 H 4.806703 4.483758 5.622429 5.865160 5.109775 17 H 4.386222 4.559229 5.670222 6.321797 6.094638 18 H 4.259609 4.697763 6.029737 6.760472 6.434875 19 C 3.267043 4.223809 5.320454 6.436006 6.694867 20 H 4.081492 4.811718 5.788818 6.808523 7.050544 21 H 3.931437 5.021592 6.212317 7.338291 7.519456 22 H 3.002106 4.141079 5.075705 6.318780 6.796946 23 C 3.068381 3.394814 4.566559 5.255127 5.013639 24 C 4.028830 3.915182 4.870110 5.232192 4.749757 25 C 4.731089 4.198869 5.057231 5.069197 4.214052 26 C 4.341724 3.634769 4.575924 4.556270 3.592446 27 H 5.220933 4.594170 5.564021 5.493082 4.432024 28 O 4.724755 3.591882 4.126913 3.695538 2.474862 29 H 5.662935 5.232625 6.140129 6.125642 5.186247 30 O 5.345332 4.537568 5.020501 4.721310 3.802164 31 C 6.562780 5.625147 6.003561 5.454865 4.321174 32 O 7.168267 6.295191 6.823879 6.309375 5.077329 33 C 7.303450 6.216330 6.264020 5.473887 4.417741 34 H 6.934405 5.704345 5.567521 4.622707 3.571141 35 H 7.409277 6.428000 6.421895 5.727852 4.876734 36 H 8.323603 7.208361 7.247505 6.374135 5.244774 37 H 4.744900 4.678400 5.470042 5.788923 5.371682 38 H 3.188027 3.876335 4.977689 5.832638 5.797064 39 H 3.503849 3.980263 5.370908 6.101617 5.742044 40 O 5.730068 4.234340 3.704563 2.419986 1.396543 41 C 6.575704 5.080733 4.664053 3.427358 2.370493 42 O 6.408600 4.975811 4.729482 3.693326 2.700708 43 C 7.980461 6.481573 5.979419 4.654632 3.671200 44 H 8.702394 7.210471 6.741835 5.446897 4.485316 45 H 8.253669 6.746825 6.040676 4.652907 3.922146 46 H 8.212902 6.757237 6.394836 5.124298 3.993342 47 H 4.748582 3.421628 2.162434 1.085946 2.137766 48 H 2.845881 2.166195 1.087141 2.149696 3.413066 49 H 1.100428 2.139385 2.942879 4.188271 4.745395 50 H 1.096648 2.168353 2.876305 4.234598 4.940126 6 7 8 9 10 6 C 0.000000 7 C 1.385825 0.000000 8 C 2.350397 1.515175 0.000000 9 C 3.601772 2.468440 1.536596 0.000000 10 C 4.137906 2.765032 2.471092 1.560540 0.000000 11 H 5.171635 3.809842 3.422093 2.161416 1.103428 12 N 4.460945 3.185406 2.811909 2.500357 1.481560 13 C 4.463197 3.438243 2.569713 2.674158 2.488488 14 C 3.233848 2.546855 1.563057 2.512904 2.966347 15 H 2.981413 2.563588 2.183749 3.377481 3.585224 16 H 3.823609 3.398391 2.191814 3.086319 3.839569 17 H 5.080581 4.175753 3.483275 3.760227 3.403065 18 H 5.210836 4.191705 3.039179 2.775135 2.850855 19 C 5.858714 4.567494 4.246893 3.700385 2.442630 20 H 6.272991 5.092453 4.809973 4.534706 3.383250 21 H 6.569908 5.259078 4.684750 3.878373 2.825223 22 H 6.124782 4.800952 4.764874 4.125355 2.635704 23 C 3.959455 3.063266 2.522975 1.502312 2.570797 24 C 3.744586 3.308134 2.871832 2.492002 3.753142 25 C 3.112687 3.162490 2.625110 3.013615 4.419730 26 C 2.256732 2.320260 1.552320 2.658243 3.920548 27 H 3.122638 3.254205 2.219610 3.253375 4.570850 28 O 1.370889 2.286046 2.382205 3.756225 4.699902 29 H 4.059828 4.144605 3.343449 3.624573 5.144120 30 O 3.108459 3.616916 3.625704 4.188551 5.405227 31 C 3.755764 4.569152 4.507219 5.286181 6.564371 32 O 4.327562 5.091136 4.713395 5.539346 6.933232 33 C 4.323927 5.338605 5.629136 6.452857 7.575097 34 H 3.749372 4.903581 5.445706 6.405669 7.362994 35 H 4.857668 5.722815 6.081355 6.696252 7.775389 36 H 5.169647 6.257750 6.457428 7.348802 8.528274 37 H 4.542976 4.224123 3.947247 3.482800 4.618872 38 H 4.868813 3.880658 3.493217 2.227955 2.789009 39 H 4.464237 3.424190 2.173226 1.099817 2.155651 40 O 2.435637 3.695233 4.777028 5.995160 6.431166 41 C 3.081350 4.374455 5.247940 6.643178 7.106225 42 O 3.089762 4.209941 4.945006 6.416871 6.792378 43 C 4.418682 5.768555 6.575077 7.956657 8.525989 44 H 5.145148 6.459794 7.179868 8.629949 9.174639 45 H 4.914564 6.221277 7.194722 8.492915 8.969138 46 H 4.528561 5.914225 6.560685 7.905627 8.656687 47 H 3.364365 3.824962 5.318466 6.131227 5.958103 48 H 3.859999 3.369962 4.759006 5.012944 4.321519 49 H 4.270534 3.098604 3.651877 2.943278 2.180726 50 H 4.546261 3.303199 3.925608 3.514177 2.165252 11 12 13 14 15 11 H 0.000000 12 N 2.128528 0.000000 13 C 3.147236 1.457105 0.000000 14 C 3.886498 2.466808 1.537268 0.000000 15 H 4.597632 2.903812 2.171586 1.093957 0.000000 16 H 4.640621 3.377001 2.153813 1.097342 1.763328 17 H 4.014137 2.073308 1.096136 2.162737 2.366404 18 H 3.200651 2.142876 1.109284 2.186749 3.053556 19 C 2.484450 1.451806 2.427330 3.776112 4.147993 20 H 3.564732 2.094513 2.656774 4.024368 4.191179 21 H 2.498792 2.148679 2.782482 4.235304 4.807825 22 H 2.519754 2.097040 3.370038 4.550847 4.838995 23 C 2.815926 3.855357 4.175984 3.859953 4.650024 24 C 4.133974 4.921469 5.035603 4.343966 5.037246 25 C 5.048026 5.261400 5.032782 3.952382 4.508946 26 C 4.772983 4.351554 3.889588 2.574254 3.009967 27 H 5.369593 4.789266 4.005555 2.661550 3.145219 28 O 5.685906 4.980790 4.607835 3.152753 3.067366 29 H 5.672535 5.919547 5.498596 4.442042 5.089800 30 O 6.087739 6.282094 6.174131 4.979138 5.297684 31 C 7.298894 7.286047 6.979048 5.633738 5.845489 32 O 7.658029 7.517624 6.983504 5.607778 5.873047 33 C 8.339570 8.322618 8.144838 6.777740 6.824941 34 H 8.208055 8.021161 7.913318 6.534142 6.424827 35 H 8.446794 8.679256 8.645628 7.374884 7.495208 36 H 9.306887 9.204088 8.909750 7.485750 7.499058 37 H 4.854171 5.889805 6.089220 5.431613 6.105165 38 H 2.633056 4.212872 4.770669 4.728213 5.526953 39 H 2.419054 2.741051 2.534378 2.639317 3.681755 40 O 7.444568 6.715271 6.758967 5.493881 4.967091 41 C 8.175332 7.140665 6.960578 5.623022 4.931130 42 O 7.890807 6.589353 6.284586 4.991987 4.160075 43 C 9.577891 8.619484 8.389745 6.996109 6.340063 44 H 10.251926 9.116062 8.778857 7.393154 6.649947 45 H 9.996458 9.145491 9.066013 7.730647 7.075721 46 H 9.675562 8.860883 8.558252 7.095076 6.574696 47 H 6.850445 6.293817 6.867140 6.064358 5.536642 48 H 5.000611 4.781473 5.790673 5.510763 5.242852 49 H 2.401463 3.393395 4.550979 4.661496 5.023105 50 H 2.557017 2.581391 3.955198 4.378705 4.509646 16 17 18 19 20 16 H 0.000000 17 H 2.615115 0.000000 18 H 2.360241 1.758856 0.000000 19 C 4.566414 2.585076 2.776971 0.000000 20 H 4.754105 2.336784 3.109617 1.095707 0.000000 21 H 4.845324 3.017818 2.676672 1.108754 1.783418 22 H 5.444421 3.576635 3.786194 1.095571 1.768831 23 C 4.312387 5.262301 4.184147 4.929131 5.864636 24 C 4.621147 6.095737 5.075434 6.123771 6.991571 25 C 4.007137 5.990362 5.150910 6.617675 7.324070 26 C 2.627678 4.716867 4.184895 5.778816 6.308452 27 H 2.253951 4.728613 4.135476 6.164161 6.599109 28 O 3.338817 5.245182 5.160892 6.429203 6.828884 29 H 4.235090 6.438514 5.429788 7.232618 7.924461 30 O 5.111301 7.075578 6.440567 7.666701 8.352037 31 C 5.566947 7.792351 7.232320 8.708817 9.306545 32 O 5.305968 7.745924 7.122209 8.934762 9.475234 33 C 6.820782 8.917086 8.515584 9.744383 10.326177 34 H 6.695387 8.615406 8.417890 9.438065 9.957852 35 H 7.497458 9.486827 8.988292 10.058677 10.723423 36 H 7.409016 9.636092 9.250522 10.641510 11.180111 37 H 5.687620 7.158915 6.086898 7.020578 7.938848 38 H 5.234911 5.843064 4.701947 5.035997 6.065386 39 H 2.901061 3.604416 2.189143 3.739132 4.532699 40 O 5.965516 7.210939 7.577037 8.033794 8.336621 41 C 5.946690 7.248155 7.796616 8.450469 8.600697 42 O 5.289973 6.425977 7.157296 7.848280 7.873000 43 C 7.202927 8.681164 9.177049 9.946822 10.101830 44 H 7.524460 8.952509 9.576809 10.409900 10.461607 45 H 8.039394 9.383730 9.891792 10.439576 10.626020 46 H 7.189465 8.941032 9.245174 10.246114 10.476754 47 H 6.895857 7.280513 7.810114 7.331909 7.655792 48 H 6.539351 6.269973 6.675998 5.531043 5.996271 49 H 5.595865 5.381972 5.020926 4.074597 4.988237 50 H 5.437730 4.492243 4.646946 2.962875 3.663417 21 22 23 24 25 21 H 0.000000 22 H 1.780338 0.000000 23 C 5.025795 5.142698 0.000000 24 C 6.274520 6.373189 1.334364 0.000000 25 C 6.862015 7.022436 2.519730 1.503607 0.000000 26 C 6.147009 6.312948 2.993965 2.610470 1.573645 27 H 6.435578 6.842040 3.728964 3.351047 2.187875 28 O 6.994758 6.876671 4.083236 3.604395 2.489162 29 H 7.350107 7.732750 3.141335 2.132669 1.096338 30 O 8.030579 7.957067 3.534620 2.356716 1.443302 31 C 9.080640 9.083494 4.778984 3.586154 2.377419 32 O 9.229339 9.438766 5.199320 4.067292 2.684496 33 C 10.214169 10.013683 5.869442 4.681434 3.694897 34 H 10.013644 9.660077 5.971562 4.927844 3.970212 35 H 10.499358 10.238207 5.892048 4.667966 3.989021 36 H 11.098263 10.966653 6.816772 5.602529 4.503695 37 H 7.125927 7.178900 2.105937 1.088078 2.189886 38 H 5.018876 5.084275 1.089412 2.097265 3.496029 39 H 3.638138 4.356608 2.112940 3.030331 3.457033 40 O 8.851965 8.173067 6.107495 5.608169 4.833247 41 C 9.285088 8.709086 6.969851 6.493513 5.510156 42 O 8.698005 8.192393 6.996394 6.689418 5.694067 43 C 10.762406 10.206189 8.142963 7.493656 6.414892 44 H 11.239162 10.725357 8.946453 8.343371 7.195730 45 H 11.293556 10.594321 8.574721 7.922796 6.975327 46 H 10.982983 10.552025 7.962302 7.164194 5.993635 47 H 8.272302 7.129279 6.250123 6.172446 6.007001 48 H 6.440207 5.076074 5.203298 5.621990 5.991507 49 H 4.566347 3.681539 2.877614 3.798817 4.773629 50 H 3.759004 2.399890 4.112464 5.120522 5.807161 26 27 28 29 30 26 C 0.000000 27 H 1.090068 0.000000 28 O 1.460700 2.040003 0.000000 29 H 2.166459 2.253834 3.181570 0.000000 30 O 2.487575 3.152708 2.595722 2.051038 0.000000 31 C 3.095862 3.401322 2.899149 2.490163 1.358522 32 O 3.173693 3.070130 3.175246 2.353387 2.266831 33 C 4.344626 4.759206 3.760810 3.952862 2.353890 34 H 4.316151 4.842738 3.419786 4.455913 2.659464 35 H 4.914492 5.445836 4.489032 4.279070 2.576313 36 H 5.071677 5.299692 4.453005 4.565426 3.283594 37 H 3.567474 4.263140 4.418857 2.584315 2.556303 38 H 4.082208 4.803436 5.125223 4.041339 4.374972 39 H 3.090363 3.344329 4.372736 3.764729 4.804689 40 O 4.323091 5.001022 2.967250 5.673034 4.099466 41 C 4.726192 5.153482 3.269377 6.212149 4.913097 42 O 4.613059 4.910661 3.241178 6.365422 5.390382 43 C 5.830794 6.160268 4.388160 6.994480 5.588833 44 H 6.462745 6.658771 5.030977 7.711048 6.477571 45 H 6.527821 6.979358 5.096736 7.628155 6.019765 46 H 5.590302 5.849190 4.231182 6.451935 5.069363 47 H 5.566436 6.484177 4.594237 7.053160 5.486889 48 H 5.601401 6.598836 5.211216 7.078848 5.938921 49 H 4.744823 5.690307 5.190782 5.702545 5.278604 50 H 5.307179 6.139302 5.587570 6.735186 6.395622 31 32 33 34 35 31 C 0.000000 32 O 1.210563 0.000000 33 C 1.508653 2.426513 0.000000 34 H 2.130432 3.075341 1.095742 0.000000 35 H 2.153438 3.171267 1.094349 1.765461 0.000000 36 H 2.138239 2.590106 1.090704 1.792096 1.792647 37 H 3.729797 4.317404 4.646022 5.030511 4.393900 38 H 5.660749 6.140534 6.660668 6.782310 6.540423 39 H 5.780568 5.826986 7.080575 7.139892 7.366587 40 O 4.208928 4.954432 3.920625 2.901950 4.488730 41 C 4.753585 5.223211 4.539566 3.577871 5.315664 42 O 5.303706 5.593721 5.379442 4.519190 6.216856 43 C 5.119971 5.547337 4.543647 3.598559 5.330539 44 H 5.933087 6.196197 5.446677 4.575840 6.299073 45 H 5.638021 6.228147 4.837205 3.821753 5.449123 46 H 4.388937 4.756601 3.722953 2.907384 4.573520 47 H 6.116299 7.030246 5.888725 4.943038 6.082443 48 H 6.969500 7.839810 7.148709 6.441016 7.203519 49 H 6.583151 7.290114 7.250947 6.956508 7.194162 50 H 7.587989 8.195402 8.270346 7.823469 8.383381 36 37 38 39 40 36 H 0.000000 37 H 5.557841 0.000000 38 H 7.635153 2.421687 0.000000 39 H 7.897594 3.969283 2.682239 0.000000 40 O 4.556518 6.110494 6.931390 6.880339 0.000000 41 C 4.925407 7.096723 7.881474 7.409562 1.377626 42 O 5.766126 7.436817 7.940901 7.094949 2.278043 43 C 4.638230 7.965736 9.055674 8.699442 2.363507 44 H 5.417520 8.878644 9.894572 9.308593 3.290774 45 H 4.973701 8.303928 9.412750 9.317642 2.559913 46 H 3.656582 7.556439 8.895024 8.596363 2.706047 47 H 6.732311 6.629933 6.766716 7.177985 2.620622 48 H 8.149513 6.127819 5.419925 6.060998 4.563523 49 H 8.311799 4.293361 2.696412 3.865916 6.072771 50 H 9.287522 5.813474 4.115003 4.303655 6.326853 41 42 43 44 45 41 C 0.000000 42 O 1.203590 0.000000 43 C 1.508555 2.424395 0.000000 44 H 2.133747 2.589486 1.090445 0.000000 45 H 2.153869 3.180575 1.094002 1.793586 0.000000 46 H 2.140707 3.062958 1.095704 1.782772 1.766939 47 H 3.588552 4.008093 4.593734 5.375311 4.352250 48 H 5.538349 5.624064 6.791758 7.547127 6.728007 49 H 7.077923 7.074888 8.397010 9.209184 8.584515 50 H 7.112339 6.863433 8.547543 9.215163 8.773198 46 47 48 49 50 46 H 0.000000 47 H 5.181304 0.000000 48 H 7.269141 2.480734 0.000000 49 H 8.555542 4.993386 3.023758 0.000000 50 H 8.893317 4.993342 2.792874 1.758826 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.767475 -0.706439 1.634992 2 6 0 1.366625 -1.169679 1.293803 3 6 0 0.617987 -2.104916 2.029346 4 6 0 -0.727430 -2.335724 1.727489 5 6 0 -1.383542 -1.608276 0.728050 6 6 0 -0.643867 -0.677145 0.013738 7 6 0 0.712707 -0.529636 0.255519 8 6 0 1.253021 0.509999 -0.705197 9 6 0 2.390805 1.262798 0.001818 10 6 0 3.376890 0.165201 0.509953 11 1 0 4.263914 0.684039 0.911885 12 7 0 3.774188 -0.730847 -0.601024 13 6 0 3.356025 -0.311507 -1.932358 14 6 0 1.829174 -0.146700 -2.001322 15 1 0 1.352673 -1.119224 -2.155873 16 1 0 1.584740 0.475569 -2.871490 17 1 0 3.668657 -1.087397 -2.640716 18 1 0 3.860534 0.619582 -2.262591 19 6 0 5.172164 -1.117418 -0.538055 20 1 0 5.371780 -1.909650 -1.268188 21 1 0 5.870458 -0.280486 -0.741193 22 1 0 5.407293 -1.514513 0.455578 23 6 0 1.883274 2.178712 1.079062 24 6 0 0.643615 2.672423 1.083648 25 6 0 -0.389579 2.425131 0.019603 26 6 0 -0.074757 1.261376 -0.991791 27 1 0 -0.137335 1.646795 -2.009525 28 8 0 -1.103805 0.228149 -0.907259 29 1 0 -0.524711 3.338506 -0.571534 30 8 0 -1.632368 2.185709 0.713343 31 6 0 -2.766945 2.420953 0.004135 32 8 0 -2.779342 2.918473 -1.099398 33 6 0 -3.975118 1.968980 0.786484 34 1 0 -3.941803 0.878331 0.886611 35 1 0 -3.961135 2.391512 1.795876 36 1 0 -4.883963 2.269767 0.263834 37 1 0 0.325220 3.354931 1.868964 38 1 0 2.578464 2.467546 1.866530 39 1 0 2.941706 1.877798 -0.724736 40 8 0 -2.761733 -1.751900 0.553993 41 6 0 -3.198899 -2.268092 -0.646126 42 8 0 -2.462305 -2.650563 -1.517775 43 6 0 -4.706930 -2.266735 -0.685894 44 1 0 -5.045254 -2.830454 -1.555852 45 1 0 -5.118294 -2.698304 0.231367 46 1 0 -5.070881 -1.235838 -0.759097 47 1 0 -1.304825 -3.057162 2.297946 48 1 0 1.078095 -2.646471 2.852082 49 1 0 2.731652 -0.130445 2.571950 50 1 0 3.433960 -1.557287 1.820715 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3093817 0.1692709 0.1370910 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2713.3273870270 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 2.94D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000060 0.000016 -0.000167 Ang= 0.02 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) = -1244.93643792 A.U. after 9 cycles NFock= 9 Conv=0.69D-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 -0.000028571 -0.000033335 -0.000044472 2 6 0.000098494 0.000005353 0.000028573 3 6 -0.000023932 -0.000016580 -0.000098193 4 6 -0.000042857 0.000004257 0.000095262 5 6 0.000089348 -0.000018937 -0.000008508 6 6 -0.000010053 -0.000008312 -0.000069725 7 6 -0.000058098 0.000004096 0.000082123 8 6 -0.000016333 -0.000008431 -0.000068448 9 6 0.000001205 0.000059170 0.000085707 10 6 0.000097610 -0.000083605 -0.000005998 11 1 -0.000025616 0.000000025 0.000005415 12 7 -0.000048151 0.000057558 -0.000016318 13 6 0.000002709 0.000002276 -0.000010539 14 6 0.000004890 0.000004763 0.000008511 15 1 -0.000010851 0.000001038 -0.000006435 16 1 0.000000329 0.000017929 0.000003274 17 1 0.000006121 0.000012349 -0.000001982 18 1 -0.000006844 -0.000000928 0.000013846 19 6 0.000009494 0.000007754 0.000003305 20 1 -0.000009436 0.000008242 -0.000002116 21 1 -0.000001039 -0.000006169 -0.000003406 22 1 -0.000010932 -0.000003915 0.000000016 23 6 -0.000001991 -0.000026763 0.000011782 24 6 0.000000768 0.000010508 -0.000036093 25 6 0.000057277 -0.000025501 0.000016106 26 6 -0.000022953 -0.000002773 0.000025932 27 1 0.000000839 0.000020130 -0.000021222 28 8 -0.000021722 0.000075375 -0.000000874 29 1 -0.000011507 -0.000006312 0.000015691 30 8 -0.000035826 -0.000070327 -0.000017098 31 6 0.000011677 0.000024314 0.000014020 32 8 0.000016919 -0.000002731 0.000052590 33 6 -0.000000814 0.000028973 -0.000044423 34 1 -0.000012614 0.000013886 0.000035378 35 1 0.000005756 -0.000021138 -0.000000102 36 1 0.000015342 -0.000012056 0.000009702 37 1 0.000010945 -0.000009685 -0.000011511 38 1 -0.000007244 -0.000002459 -0.000002341 39 1 0.000002086 0.000012736 -0.000041040 40 8 -0.000006250 -0.000048984 0.000043025 41 6 0.000059481 0.000048250 -0.000037339 42 8 -0.000062362 0.000002544 -0.000006829 43 6 0.000065704 -0.000000438 0.000000425 44 1 -0.000008781 0.000002953 0.000004394 45 1 -0.000029738 0.000007708 -0.000008358 46 1 -0.000034160 -0.000024080 -0.000001611 47 1 -0.000003998 -0.000011609 -0.000008905 48 1 -0.000007840 -0.000005315 0.000004425 49 1 -0.000004939 0.000003429 -0.000004276 50 1 0.000008459 0.000014768 0.000018662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098494 RMS 0.000032361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171936 RMS 0.000018842 Search for a local minimum. Step number 30 out of a maximum of 300 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 24 25 26 27 28 29 30 DE= -1.94D-06 DEPred=-1.38D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-02 DXNew= 8.3499D-01 1.1605D-01 Trust test= 1.40D+00 RLast= 3.87D-02 DXMaxT set to 4.96D-01 ITU= 1 1 1 1 0 1 0 -1 1 0 -1 1 1 1 1 0 1 0 -1 1 ITU= 1 1 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00069 0.00132 0.00381 0.00591 0.00739 Eigenvalues --- 0.00840 0.00946 0.01109 0.01259 0.01280 Eigenvalues --- 0.01310 0.01563 0.01787 0.01831 0.01909 Eigenvalues --- 0.02232 0.02290 0.02595 0.02657 0.02767 Eigenvalues --- 0.02798 0.02830 0.02899 0.03050 0.03522 Eigenvalues --- 0.03690 0.03730 0.03877 0.04122 0.04234 Eigenvalues --- 0.04507 0.04633 0.04842 0.04963 0.05010 Eigenvalues --- 0.05196 0.05288 0.05639 0.05760 0.05802 Eigenvalues --- 0.06554 0.06703 0.07102 0.07110 0.07224 Eigenvalues --- 0.07309 0.07395 0.07448 0.07530 0.07541 Eigenvalues --- 0.08257 0.08493 0.08874 0.09208 0.09282 Eigenvalues --- 0.09313 0.09561 0.10205 0.10965 0.12541 Eigenvalues --- 0.14977 0.15509 0.15838 0.15915 0.15979 Eigenvalues --- 0.15993 0.15995 0.16013 0.16020 0.16024 Eigenvalues --- 0.16054 0.16062 0.16090 0.16681 0.16786 Eigenvalues --- 0.16836 0.18523 0.18876 0.20301 0.20933 Eigenvalues --- 0.22022 0.22527 0.24031 0.24274 0.24372 Eigenvalues --- 0.24754 0.24874 0.25192 0.25209 0.25456 Eigenvalues --- 0.25662 0.26348 0.26717 0.26967 0.27952 Eigenvalues --- 0.28574 0.29519 0.30011 0.30603 0.30817 Eigenvalues --- 0.30931 0.31098 0.31720 0.31770 0.31909 Eigenvalues --- 0.31923 0.31987 0.31997 0.32043 0.32055 Eigenvalues --- 0.32070 0.32093 0.32110 0.32130 0.32132 Eigenvalues --- 0.32142 0.32192 0.32203 0.32234 0.32257 Eigenvalues --- 0.32638 0.33259 0.33277 0.33361 0.33532 Eigenvalues --- 0.34600 0.36011 0.37105 0.37745 0.40497 Eigenvalues --- 0.44406 0.46234 0.46612 0.50265 0.51185 Eigenvalues --- 0.52131 0.53789 0.54044 0.54974 0.55335 Eigenvalues --- 0.58083 0.61340 0.99677 1.00486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-2.68774012D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.59013 -0.33556 -0.47820 0.27727 -0.05364 Iteration 1 RMS(Cart)= 0.00340134 RMS(Int)= 0.00001734 Iteration 2 RMS(Cart)= 0.00001795 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86179 0.00002 -0.00007 0.00006 -0.00001 2.86178 R2 2.92563 -0.00002 -0.00015 -0.00002 -0.00017 2.92546 R3 2.07951 0.00001 0.00000 0.00001 0.00001 2.07952 R4 2.07237 -0.00001 0.00001 -0.00003 -0.00001 2.07235 R5 2.65649 -0.00005 -0.00002 -0.00006 -0.00008 2.65641 R6 2.61527 0.00006 0.00003 0.00008 0.00011 2.61539 R7 2.64193 0.00006 -0.00003 0.00009 0.00006 2.64198 R8 2.05440 -0.00001 0.00002 -0.00003 -0.00001 2.05439 R9 2.64463 -0.00005 -0.00001 -0.00006 -0.00007 2.64457 R10 2.05214 -0.00001 0.00000 -0.00002 -0.00002 2.05213 R11 2.62146 0.00004 -0.00003 0.00010 0.00007 2.62152 R12 2.63908 0.00000 0.00003 -0.00007 -0.00003 2.63905 R13 2.61883 -0.00004 0.00008 -0.00011 -0.00003 2.61880 R14 2.59060 0.00003 0.00002 0.00005 0.00007 2.59067 R15 2.86327 0.00001 0.00000 0.00012 0.00011 2.86338 R16 2.90375 -0.00002 -0.00005 -0.00009 -0.00014 2.90361 R17 2.95375 -0.00002 0.00002 -0.00009 -0.00007 2.95368 R18 2.93346 0.00001 0.00006 0.00006 0.00011 2.93357 R19 2.94899 0.00005 0.00020 0.00010 0.00029 2.94929 R20 2.83896 -0.00004 -0.00006 -0.00012 -0.00017 2.83879 R21 2.07835 0.00002 0.00002 0.00002 0.00004 2.07839 R22 2.08518 -0.00001 0.00003 -0.00001 0.00002 2.08520 R23 2.79974 -0.00005 0.00005 -0.00012 -0.00007 2.79967 R24 2.75353 -0.00001 0.00003 0.00002 0.00005 2.75358 R25 2.74352 0.00000 0.00002 0.00002 0.00004 2.74356 R26 2.90502 0.00000 0.00004 0.00002 0.00005 2.90507 R27 2.07140 -0.00001 -0.00001 -0.00002 -0.00003 2.07137 R28 2.09624 -0.00001 -0.00002 -0.00002 -0.00004 2.09620 R29 2.06728 -0.00001 0.00001 -0.00001 -0.00001 2.06727 R30 2.07368 0.00000 0.00000 0.00000 0.00000 2.07367 R31 2.07059 -0.00001 0.00000 -0.00002 -0.00002 2.07057 R32 2.09524 0.00000 0.00000 -0.00001 -0.00001 2.09523 R33 2.07033 -0.00001 0.00000 -0.00002 -0.00002 2.07031 R34 2.52158 -0.00001 0.00000 -0.00003 -0.00003 2.52155 R35 2.05869 0.00000 0.00001 -0.00001 0.00000 2.05869 R36 2.84141 0.00004 -0.00005 0.00007 0.00003 2.84143 R37 2.05617 -0.00001 0.00006 -0.00006 0.00000 2.05617 R38 2.97376 -0.00008 0.00000 -0.00008 -0.00008 2.97367 R39 2.07178 0.00001 -0.00003 0.00007 0.00005 2.07183 R40 2.72745 0.00000 -0.00002 -0.00003 -0.00005 2.72740 R41 2.05993 -0.00001 -0.00003 0.00001 -0.00003 2.05990 R42 2.76032 -0.00003 0.00006 -0.00012 -0.00006 2.76026 R43 2.56723 0.00005 0.00014 0.00002 0.00016 2.56740 R44 2.28763 -0.00001 0.00000 -0.00004 -0.00004 2.28759 R45 2.85094 -0.00001 0.00000 0.00002 0.00003 2.85097 R46 2.07065 -0.00001 -0.00005 -0.00006 -0.00011 2.07054 R47 2.06802 -0.00002 0.00009 -0.00002 0.00007 2.06809 R48 2.06113 0.00000 -0.00003 0.00003 0.00000 2.06113 R49 2.60334 -0.00006 0.00008 -0.00013 -0.00005 2.60329 R50 2.27446 0.00002 -0.00002 0.00002 0.00000 2.27445 R51 2.85076 -0.00001 -0.00002 0.00000 -0.00001 2.85074 R52 2.06064 0.00000 0.00003 0.00002 0.00004 2.06069 R53 2.06736 -0.00002 -0.00009 -0.00010 -0.00019 2.06717 R54 2.07058 0.00001 0.00009 0.00004 0.00013 2.07071 A1 1.95263 0.00001 -0.00008 -0.00001 -0.00009 1.95253 A2 1.89846 0.00000 0.00002 -0.00003 -0.00001 1.89845 A3 1.94229 -0.00001 0.00007 -0.00011 -0.00004 1.94225 A4 1.91437 -0.00001 -0.00011 -0.00002 -0.00012 1.91425 A5 1.89722 0.00002 0.00008 0.00021 0.00029 1.89751 A6 1.85636 0.00000 0.00002 -0.00005 -0.00002 1.85633 A7 2.18737 0.00001 -0.00010 0.00000 -0.00010 2.18728 A8 2.05402 -0.00001 0.00004 0.00000 0.00004 2.05406 A9 2.03600 0.00001 0.00005 0.00001 0.00006 2.03606 A10 2.10524 0.00000 0.00000 0.00001 0.00000 2.10525 A11 2.09671 0.00000 -0.00002 0.00002 0.00000 2.09671 A12 2.08111 0.00000 0.00002 -0.00003 -0.00001 2.08111 A13 2.11713 -0.00001 -0.00002 -0.00003 -0.00005 2.11708 A14 2.10359 0.00000 0.00001 0.00000 0.00001 2.10360 A15 2.06145 0.00001 0.00001 0.00003 0.00004 2.06148 A16 2.05630 0.00001 0.00005 0.00001 0.00006 2.05636 A17 2.09233 0.00002 -0.00009 -0.00003 -0.00011 2.09222 A18 2.13064 -0.00003 0.00000 0.00002 0.00002 2.13066 A19 2.09851 0.00000 -0.00001 0.00002 0.00000 2.09852 A20 2.22724 0.00000 -0.00007 0.00006 -0.00001 2.22723 A21 1.95556 0.00001 0.00006 -0.00007 -0.00001 1.95555 A22 2.14623 -0.00001 -0.00007 -0.00002 -0.00009 2.14614 A23 2.24533 0.00000 -0.00003 0.00003 -0.00001 2.24532 A24 1.88755 0.00001 0.00006 -0.00001 0.00005 1.88760 A25 1.88437 0.00000 0.00014 -0.00007 0.00007 1.88443 A26 1.94867 0.00000 0.00009 0.00004 0.00013 1.94881 A27 1.71546 0.00000 -0.00010 -0.00001 -0.00010 1.71536 A28 1.89066 0.00000 -0.00008 0.00002 -0.00006 1.89060 A29 2.07278 0.00001 0.00000 0.00000 0.00001 2.07278 A30 1.94503 -0.00001 -0.00004 0.00001 -0.00002 1.94500 A31 1.84744 0.00000 -0.00009 0.00007 -0.00003 1.84741 A32 1.95893 0.00000 0.00024 0.00002 0.00025 1.95919 A33 1.91866 0.00001 0.00005 0.00010 0.00015 1.91881 A34 1.99193 0.00001 0.00018 -0.00002 0.00016 1.99209 A35 1.86700 -0.00001 -0.00030 -0.00006 -0.00036 1.86664 A36 1.87759 -0.00001 -0.00010 -0.00010 -0.00020 1.87739 A37 1.96479 0.00000 -0.00002 0.00000 -0.00002 1.96477 A38 1.89280 0.00000 0.00013 0.00015 0.00027 1.89307 A39 1.88596 0.00002 -0.00004 0.00011 0.00007 1.88603 A40 1.87114 0.00000 -0.00004 -0.00011 -0.00015 1.87099 A41 1.92907 -0.00002 -0.00013 -0.00009 -0.00021 1.92886 A42 1.91979 0.00000 0.00011 -0.00006 0.00006 1.91985 A43 2.01987 0.00001 0.00010 0.00005 0.00014 2.02001 A44 1.96788 -0.00001 0.00001 -0.00002 -0.00001 1.96788 A45 1.97425 0.00000 0.00003 0.00007 0.00009 1.97435 A46 1.93572 0.00001 -0.00014 0.00004 -0.00011 1.93562 A47 1.88062 -0.00001 -0.00005 -0.00006 -0.00011 1.88052 A48 1.96388 0.00001 0.00005 0.00005 0.00010 1.96398 A49 1.90729 0.00000 0.00008 0.00000 0.00008 1.90736 A50 1.92664 -0.00001 0.00008 -0.00006 0.00002 1.92666 A51 1.84630 0.00000 0.00000 0.00003 0.00002 1.84632 A52 1.95406 -0.00001 0.00000 -0.00004 -0.00004 1.95402 A53 1.90720 0.00001 -0.00002 0.00010 0.00007 1.90727 A54 1.91474 -0.00001 -0.00009 -0.00009 -0.00018 1.91456 A55 1.92160 0.00000 -0.00003 0.00001 -0.00002 1.92159 A56 1.89400 0.00001 0.00007 0.00004 0.00011 1.89411 A57 1.87032 0.00000 0.00007 -0.00002 0.00005 1.87038 A58 1.91670 -0.00001 0.00003 -0.00006 -0.00003 1.91667 A59 1.97960 0.00001 -0.00002 0.00006 0.00004 1.97964 A60 1.92038 0.00000 -0.00002 0.00002 0.00000 1.92038 A61 1.88489 -0.00001 0.00002 -0.00002 0.00000 1.88489 A62 1.87884 0.00000 0.00003 -0.00001 0.00002 1.87885 A63 1.88031 0.00000 -0.00003 0.00001 -0.00002 1.88029 A64 2.14349 0.00000 0.00003 0.00006 0.00009 2.14358 A65 2.05372 -0.00001 -0.00008 -0.00005 -0.00013 2.05360 A66 2.08548 0.00000 0.00003 -0.00002 0.00002 2.08550 A67 2.18351 0.00000 0.00008 0.00004 0.00012 2.18363 A68 2.10182 -0.00001 0.00002 -0.00010 -0.00007 2.10175 A69 1.99637 0.00001 -0.00011 0.00007 -0.00004 1.99633 A70 2.02526 -0.00001 0.00009 -0.00003 0.00005 2.02531 A71 1.90630 0.00001 -0.00016 -0.00002 -0.00018 1.90611 A72 1.85336 0.00001 0.00014 -0.00002 0.00012 1.85348 A73 1.86944 -0.00001 0.00012 -0.00021 -0.00009 1.86936 A74 1.93747 0.00000 -0.00008 0.00001 -0.00007 1.93740 A75 1.86632 0.00000 -0.00013 0.00031 0.00018 1.86649 A76 1.99371 0.00001 0.00000 0.00001 0.00000 1.99371 A77 1.97427 0.00000 0.00010 0.00001 0.00011 1.97438 A78 1.82298 0.00001 0.00017 -0.00013 0.00003 1.82301 A79 1.90403 -0.00001 0.00003 0.00000 0.00003 1.90406 A80 1.92301 -0.00003 -0.00028 -0.00016 -0.00044 1.92257 A81 1.83764 0.00002 -0.00004 0.00030 0.00026 1.83790 A82 1.84381 0.00000 -0.00013 0.00009 -0.00005 1.84376 A83 2.02581 0.00017 -0.00029 0.00044 0.00015 2.02596 A84 2.15989 0.00006 -0.00003 -0.00002 -0.00005 2.15984 A85 1.92434 -0.00001 -0.00010 0.00008 -0.00002 1.92431 A86 2.19895 -0.00005 0.00014 -0.00006 0.00008 2.19903 A87 1.89783 0.00004 0.00047 0.00022 0.00069 1.89851 A88 1.93094 -0.00001 -0.00040 -0.00008 -0.00048 1.93047 A89 1.91367 0.00000 -0.00011 0.00001 -0.00010 1.91357 A90 1.87511 -0.00001 0.00005 0.00004 0.00009 1.87520 A91 1.92156 -0.00003 0.00032 -0.00012 0.00020 1.92175 A92 1.92427 0.00001 -0.00031 -0.00007 -0.00038 1.92389 A93 2.04910 -0.00001 0.00011 0.00007 0.00018 2.04928 A94 2.16007 0.00001 0.00001 0.00000 0.00001 2.16008 A95 1.91755 0.00000 0.00000 0.00008 0.00008 1.91764 A96 2.20555 -0.00001 -0.00002 -0.00008 -0.00010 2.20545 A97 1.90786 0.00001 0.00001 0.00002 0.00003 1.90790 A98 1.93203 0.00002 0.00049 0.00037 0.00086 1.93289 A99 1.91203 -0.00002 -0.00054 -0.00037 -0.00091 1.91112 A100 1.92657 0.00000 0.00034 0.00020 0.00054 1.92710 A101 1.90713 -0.00002 -0.00047 -0.00039 -0.00086 1.90627 A102 1.87787 0.00001 0.00016 0.00015 0.00031 1.87818 D1 2.99474 0.00000 -0.00007 -0.00004 -0.00011 2.99463 D2 -0.26658 0.00000 -0.00016 0.00009 -0.00007 -0.26665 D3 -1.17094 -0.00001 -0.00024 -0.00009 -0.00033 -1.17127 D4 1.85093 0.00000 -0.00033 0.00004 -0.00030 1.85063 D5 0.86856 -0.00002 -0.00016 -0.00023 -0.00039 0.86817 D6 -2.39276 -0.00001 -0.00025 -0.00010 -0.00035 -2.39311 D7 0.81811 -0.00001 0.00038 -0.00007 0.00031 0.81842 D8 2.88553 -0.00001 0.00039 -0.00011 0.00028 2.88581 D9 -1.31715 0.00000 0.00058 -0.00003 0.00054 -1.31661 D10 -1.29018 0.00000 0.00048 -0.00001 0.00047 -1.28971 D11 0.77723 0.00000 0.00049 -0.00005 0.00044 0.77767 D12 2.85774 0.00000 0.00068 0.00003 0.00070 2.85844 D13 2.96998 0.00000 0.00046 -0.00006 0.00040 2.97038 D14 -1.24579 -0.00001 0.00048 -0.00011 0.00037 -1.24542 D15 0.83471 0.00000 0.00066 -0.00003 0.00064 0.83535 D16 2.99744 0.00000 -0.00029 0.00006 -0.00023 2.99721 D17 -0.12732 0.00000 -0.00024 0.00013 -0.00011 -0.12743 D18 -0.02553 0.00000 -0.00021 -0.00006 -0.00027 -0.02580 D19 3.13289 0.00000 -0.00015 0.00000 -0.00015 3.13274 D20 -2.91866 0.00000 0.00031 -0.00005 0.00025 -2.91840 D21 0.11413 0.00000 -0.00031 -0.00011 -0.00042 0.11371 D22 0.11368 0.00001 0.00022 0.00006 0.00028 0.11396 D23 -3.13672 0.00000 -0.00040 0.00001 -0.00039 -3.13712 D24 -0.04749 -0.00001 -0.00001 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0.43040 D61 2.47564 -0.00001 0.00047 0.00004 0.00051 2.47615 D62 0.36901 -0.00001 0.00067 -0.00005 0.00063 0.36964 D63 2.50259 0.00000 0.00062 0.00001 0.00063 2.50322 D64 -1.73485 0.00000 0.00065 -0.00001 0.00064 -1.73422 D65 2.68030 0.00000 0.00059 -0.00001 0.00057 2.68087 D66 -1.46931 0.00000 0.00054 0.00004 0.00057 -1.46873 D67 0.57643 0.00000 0.00056 0.00002 0.00058 0.57701 D68 1.53688 0.00000 -0.00018 -0.00042 -0.00061 1.53627 D69 -2.55414 -0.00001 -0.00005 -0.00042 -0.00046 -2.55460 D70 -0.56519 0.00002 0.00005 -0.00014 -0.00009 -0.56527 D71 -0.48456 0.00000 -0.00028 -0.00033 -0.00062 -0.48518 D72 1.70761 0.00000 -0.00015 -0.00032 -0.00047 1.70713 D73 -2.58663 0.00002 -0.00005 -0.00005 -0.00010 -2.58673 D74 -2.70001 0.00000 -0.00014 -0.00038 -0.00052 -2.70053 D75 -0.50784 -0.00001 0.00000 -0.00037 -0.00038 -0.50822 D76 1.48111 0.00002 0.00009 -0.00009 0.00000 1.48111 D77 -1.18071 -0.00001 -0.00014 -0.00006 -0.00020 -1.18091 D78 3.02241 -0.00001 -0.00026 -0.00016 -0.00042 3.02199 D79 0.93006 0.00001 -0.00029 0.00002 -0.00027 0.92979 D80 0.98238 0.00000 0.00021 0.00000 0.00021 0.98259 D81 -1.09769 0.00000 0.00009 -0.00011 -0.00001 -1.09770 D82 3.09315 0.00001 0.00006 0.00008 0.00013 3.09328 D83 3.05690 -0.00002 -0.00001 -0.00018 -0.00019 3.05671 D84 0.97683 -0.00002 -0.00013 -0.00029 -0.00041 0.97642 D85 -1.11552 0.00000 -0.00017 -0.00010 -0.00027 -1.11579 D86 -0.42055 0.00001 0.00077 0.00011 0.00089 -0.41966 D87 2.75493 0.00001 0.00120 0.00022 0.00142 2.75635 D88 -2.52244 0.00000 0.00058 0.00003 0.00062 -2.52182 D89 0.65304 0.00000 0.00101 0.00014 0.00115 0.65418 D90 1.69225 0.00001 0.00092 0.00018 0.00110 1.69335 D91 -1.41546 0.00001 0.00135 0.00029 0.00163 -1.41383 D92 2.31229 0.00000 0.00050 -0.00002 0.00047 2.31276 D93 -1.65957 0.00000 0.00065 0.00011 0.00075 -1.65882 D94 0.15527 -0.00001 0.00063 -0.00004 0.00059 0.15586 D95 2.46660 0.00000 0.00078 0.00009 0.00087 2.46747 D96 -1.90758 0.00001 0.00069 0.00019 0.00088 -1.90670 D97 0.40375 0.00001 0.00084 0.00032 0.00116 0.40490 D98 -1.00311 0.00000 -0.00031 0.00002 -0.00028 -1.00339 D99 -3.08993 0.00000 -0.00028 0.00003 -0.00025 -3.09017 D100 1.16467 0.00000 -0.00027 0.00001 -0.00027 1.16441 D101 2.97171 0.00000 -0.00045 -0.00007 -0.00052 2.97119 D102 0.88489 0.00000 -0.00042 -0.00006 -0.00048 0.88441 D103 -1.14370 0.00000 -0.00041 -0.00008 -0.00050 -1.14420 D104 2.96918 -0.00001 -0.00017 -0.00014 -0.00032 2.96886 D105 -1.20335 -0.00001 -0.00014 -0.00017 -0.00032 -1.20366 D106 0.90409 0.00000 -0.00021 -0.00011 -0.00032 0.90377 D107 -0.98051 0.00001 0.00000 -0.00002 -0.00002 -0.98053 D108 1.13015 0.00000 0.00004 -0.00006 -0.00002 1.13013 D109 -3.04560 0.00001 -0.00003 0.00001 -0.00002 -3.04563 D110 0.69682 0.00000 -0.00043 0.00001 -0.00042 0.69640 D111 -1.42851 0.00000 -0.00038 -0.00009 -0.00048 -1.42898 D112 2.81270 0.00000 -0.00049 -0.00010 -0.00060 2.81211 D113 2.76760 0.00000 -0.00053 -0.00004 -0.00057 2.76703 D114 0.64227 0.00000 -0.00049 -0.00014 -0.00062 0.64165 D115 -1.39970 -0.00001 -0.00060 -0.00015 -0.00074 -1.40045 D116 -1.49201 0.00000 -0.00045 -0.00004 -0.00049 -1.49250 D117 2.66584 -0.00001 -0.00040 -0.00014 -0.00054 2.66530 D118 0.62387 -0.00001 -0.00051 -0.00015 -0.00066 0.62321 D119 -0.03219 0.00001 0.00002 0.00029 0.00031 -0.03188 D120 -3.11188 0.00000 0.00021 -0.00003 0.00017 -3.11171 D121 3.07493 0.00001 -0.00042 0.00018 -0.00024 3.07469 D122 -0.00476 0.00000 -0.00023 -0.00014 -0.00037 -0.00513 D123 0.23908 -0.00001 -0.00102 -0.00071 -0.00174 0.23734 D124 -1.87524 0.00000 -0.00112 -0.00040 -0.00152 -1.87676 D125 2.40105 -0.00001 -0.00096 -0.00073 -0.00170 2.39935 D126 -2.96111 -0.00001 -0.00120 -0.00041 -0.00161 -2.96272 D127 1.20775 0.00001 -0.00129 -0.00010 -0.00139 1.20636 D128 -0.79914 0.00000 -0.00114 -0.00044 -0.00157 -0.80071 D129 0.03047 0.00001 0.00108 0.00067 0.00175 0.03222 D130 -2.19815 0.00001 0.00091 0.00066 0.00157 -2.19658 D131 2.07582 0.00001 0.00110 0.00040 0.00149 2.07731 D132 2.16437 0.00001 0.00102 0.00046 0.00148 2.16586 D133 -0.06425 0.00001 0.00085 0.00045 0.00130 -0.06295 D134 -2.07346 0.00001 0.00104 0.00019 0.00122 -2.07224 D135 -2.08723 0.00000 0.00089 0.00071 0.00161 -2.08562 D136 1.96733 0.00000 0.00073 0.00070 0.00143 1.96876 D137 -0.04188 0.00000 0.00091 0.00044 0.00134 -0.04053 D138 2.73495 0.00001 -0.00231 0.00028 -0.00203 2.73293 D139 -1.33249 0.00001 -0.00216 0.00024 -0.00192 -1.33441 D140 0.70102 -0.00001 -0.00213 0.00018 -0.00196 0.69906 D141 0.54393 -0.00002 -0.00004 0.00024 0.00020 0.54413 D142 -1.60475 -0.00002 0.00001 0.00041 0.00042 -1.60432 D143 2.62768 0.00000 0.00013 0.00033 0.00046 2.62814 D144 -0.11749 0.00004 -0.00006 0.00083 0.00078 -0.11671 D145 3.01897 0.00005 0.00044 0.00111 0.00155 3.02052 D146 -1.15769 -0.00002 0.00527 0.00055 0.00582 -1.15187 D147 0.89769 -0.00001 0.00538 0.00069 0.00607 0.90375 D148 3.02375 -0.00001 0.00466 0.00056 0.00521 3.02896 D149 1.97864 -0.00001 0.00577 0.00083 0.00661 1.98524 D150 -2.24918 0.00000 0.00589 0.00097 0.00686 -2.24232 D151 -0.12311 0.00001 0.00517 0.00084 0.00601 -0.11711 D152 0.05791 -0.00001 0.00095 0.00048 0.00142 0.05933 D153 -3.07867 0.00001 0.00145 0.00106 0.00252 -3.07615 D154 -2.97164 -0.00001 0.00772 0.00538 0.01311 -2.95853 D155 -0.84584 0.00001 0.00847 0.00589 0.01435 -0.83148 D156 1.22228 0.00002 0.00862 0.00608 0.01469 1.23697 D157 0.17513 0.00001 0.00825 0.00599 0.01424 0.18937 D158 2.30093 0.00003 0.00899 0.00650 0.01549 2.31642 D159 -1.91414 0.00004 0.00914 0.00668 0.01582 -1.89831 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.030905 0.001800 NO RMS Displacement 0.003402 0.001200 NO Predicted change in Energy=-1.014010D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007366 0.247187 -0.069800 2 6 0 -0.042750 0.179331 1.442652 3 6 0 1.084201 0.181536 2.282893 4 6 0 0.938643 0.288781 3.669230 5 6 0 -0.320471 0.453160 4.257498 6 6 0 -1.428631 0.463183 3.423028 7 6 0 -1.278537 0.255644 2.061094 8 6 0 -2.654782 0.267699 1.427267 9 6 0 -2.520139 0.852473 0.012767 10 6 0 -1.406504 0.015127 -0.690395 11 1 0 -1.377343 0.332793 -1.746716 12 7 0 -1.712741 -1.431866 -0.604701 13 6 0 -3.034196 -1.769711 -0.092016 14 6 0 -3.247950 -1.173529 1.308754 15 1 0 -2.788427 -1.816556 2.065121 16 1 0 -4.325197 -1.148326 1.516262 17 1 0 -3.100927 -2.862283 -0.034462 18 1 0 -3.848795 -1.453184 -0.775170 19 6 0 -1.371339 -2.150886 -1.818890 20 1 0 -1.449308 -3.230032 -1.645921 21 1 0 -2.020396 -1.894273 -2.680398 22 1 0 -0.336173 -1.934226 -2.104801 23 6 0 -2.257385 2.331422 0.031231 24 6 0 -2.604300 3.114845 1.054161 25 6 0 -3.326018 2.654324 2.290252 26 6 0 -3.393100 1.097808 2.511559 27 1 0 -4.433631 0.800876 2.643254 28 8 0 -2.728375 0.738061 3.761468 29 1 0 -4.358898 3.020941 2.262636 30 8 0 -2.677489 3.307454 3.401953 31 6 0 -3.421949 3.446628 4.529881 32 8 0 -4.597431 3.165731 4.598768 33 6 0 -2.571946 3.986248 5.653440 34 1 0 -1.816143 3.237307 5.914918 35 1 0 -2.042307 4.889798 5.336012 36 1 0 -3.200982 4.201877 6.517991 37 1 0 -2.420040 4.186476 1.014618 38 1 0 -1.791352 2.773345 -0.848731 39 1 0 -3.449757 0.687509 -0.551358 40 8 0 -0.420392 0.711678 5.626245 41 6 0 -1.064236 -0.225940 6.403499 42 8 0 -1.486920 -1.270033 5.979431 43 6 0 -1.155460 0.263684 7.827458 44 1 0 -1.493570 -0.551371 8.468151 45 1 0 -0.187855 0.641972 8.169889 46 1 0 -1.873478 1.089431 7.885019 47 1 0 1.810403 0.292403 4.316750 48 1 0 2.082382 0.115339 1.857311 49 1 0 0.372479 1.235030 -0.371188 50 1 0 0.688796 -0.491338 -0.485205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514386 0.000000 3 C 2.594415 1.405713 0.000000 4 C 3.857073 2.435726 1.398077 0.000000 5 C 4.343498 2.841738 2.438432 1.399445 0.000000 6 C 3.777102 2.433748 2.773727 2.386423 1.387249 7 C 2.481261 1.384003 2.374282 2.739176 2.404391 8 C 3.041454 2.613572 3.836602 4.235510 3.673366 9 C 2.585965 2.938562 4.312180 5.064646 4.797472 10 C 1.548088 2.537061 3.882234 4.957916 5.084584 11 H 2.167075 3.460745 4.724386 5.890518 6.097709 12 N 2.452273 3.094588 4.331760 5.315726 5.397474 13 C 3.637317 3.886221 5.138944 5.845323 5.587820 14 C 3.797398 3.481589 4.642486 5.023719 4.462212 15 H 4.068320 3.451054 4.363146 4.571286 4.006113 16 H 4.806945 4.484132 5.622975 5.865881 5.110476 17 H 4.386362 4.559136 5.670120 6.321761 6.094589 18 H 4.259741 4.697852 6.029802 6.760673 6.435136 19 C 3.266572 4.222880 5.319256 6.434862 6.693869 20 H 4.080981 4.810554 5.787317 6.806995 7.049151 21 H 3.931077 5.021001 6.211422 7.337535 7.518949 22 H 3.001318 4.139763 5.074029 6.317147 6.795492 23 C 3.068686 3.395323 4.567077 5.255665 5.014065 24 C 4.028749 3.915317 4.870228 5.232367 4.749928 25 C 4.730497 4.198079 5.056161 5.068008 4.212896 26 C 4.341677 3.634695 4.575813 4.556174 3.592342 27 H 5.221021 4.594301 5.564163 5.493286 4.432243 28 O 4.724771 3.591889 4.126941 3.695589 2.474917 29 H 5.663020 5.232232 6.139215 6.124307 5.184773 30 O 5.343020 4.534960 5.017367 4.718075 3.799275 31 C 6.561468 5.623629 6.001264 5.452291 4.319052 32 O 7.168133 6.294822 6.822730 6.307852 5.076110 33 C 7.301583 6.214514 6.261296 5.471068 4.415937 34 H 6.930320 5.700641 5.562494 4.617983 3.568690 35 H 7.410643 6.430007 6.423731 5.730059 4.879720 36 H 8.320922 7.205163 7.243065 6.369007 5.240234 37 H 4.744993 4.678882 5.470628 5.789624 5.372347 38 H 3.189171 3.877751 4.979291 5.834201 5.798304 39 H 3.503689 3.980203 5.370825 6.101672 5.742165 40 O 5.729858 4.234202 3.704438 2.419861 1.396526 41 C 6.576049 5.081110 4.664891 3.428219 2.370586 42 O 6.409698 4.976811 4.730974 3.694629 2.700935 43 C 7.980293 6.481589 5.980388 4.655831 3.671202 44 H 8.703052 7.210856 6.740881 5.445287 4.484957 45 H 8.251116 6.744688 6.040435 4.652921 3.919189 46 H 8.214067 6.758990 6.399685 5.130491 3.996946 47 H 4.748489 3.421608 2.162461 1.085938 2.137751 48 H 2.845731 2.166154 1.087137 2.149714 3.413022 49 H 1.100432 2.139376 2.942880 4.188187 4.745128 50 H 1.096642 2.168314 2.876016 4.234423 4.940034 6 7 8 9 10 6 C 0.000000 7 C 1.385809 0.000000 8 C 2.350473 1.515234 0.000000 9 C 3.601780 2.468486 1.536522 0.000000 10 C 4.137813 2.764944 2.471130 1.560694 0.000000 11 H 5.171643 3.809873 3.422025 2.161441 1.103438 12 N 4.460329 3.184758 2.811558 2.500273 1.481524 13 C 4.463092 3.438064 2.569672 2.674151 2.488591 14 C 3.234022 2.546986 1.563020 2.512763 2.966551 15 H 2.981639 2.563942 2.183767 3.377551 3.585756 16 H 3.823979 3.398545 2.191651 3.085763 3.839496 17 H 5.080309 4.175395 3.483172 3.760181 3.403059 18 H 5.211001 4.191744 3.039381 2.775289 2.850949 19 C 5.857845 4.566648 4.246683 3.700659 2.442612 20 H 6.271723 5.091272 4.809550 4.534839 3.383181 21 H 6.569597 5.258730 4.685027 3.879110 2.825382 22 H 6.123556 4.799819 4.764444 4.125469 2.635551 23 C 3.959980 3.063877 2.523052 1.502222 2.570986 24 C 3.745002 3.308564 2.871932 2.491969 3.753191 25 C 3.111970 3.162018 2.625124 3.013809 4.419746 26 C 2.256693 2.320245 1.552379 2.658235 3.920621 27 H 3.122837 3.254352 2.219731 3.253242 4.571008 28 O 1.370924 2.286051 2.382257 3.756223 4.699900 29 H 4.058953 4.144407 3.343978 3.625631 5.145089 30 O 3.106440 3.615040 3.624915 4.187872 5.403900 31 C 3.754914 4.568535 4.507810 5.286514 6.564183 32 O 4.327519 5.091508 4.714965 5.540552 6.934232 33 C 4.323643 5.338095 5.629831 6.452939 7.574450 34 H 3.749059 4.902173 5.446182 6.404563 7.360734 35 H 4.861175 5.725716 6.084177 6.698153 7.777162 36 H 5.166997 6.255596 6.456900 7.348469 8.527008 37 H 4.543814 4.224877 3.947429 3.482715 4.618926 38 H 4.869942 3.881865 3.493413 2.227791 2.789434 39 H 4.464417 3.424268 2.173289 1.099837 2.155530 40 O 2.435664 3.695225 4.777137 5.994990 6.430984 41 C 3.080727 4.374280 5.247514 6.642596 7.106236 42 O 3.089115 4.210045 4.944766 6.416670 6.792988 43 C 4.417400 5.767683 6.573464 7.954774 8.525177 44 H 5.146533 6.461261 7.182850 8.632390 9.176463 45 H 4.909601 6.217413 7.189490 8.486608 8.965639 46 H 4.527631 5.913312 6.556542 7.902321 8.655052 47 H 3.364409 3.825034 5.318609 6.131194 5.957926 48 H 3.860010 3.370013 4.759083 5.012874 4.321247 49 H 4.270342 3.098555 3.651641 2.942959 2.180559 50 H 4.546306 3.303335 3.925966 3.514409 2.165385 11 12 13 14 15 11 H 0.000000 12 N 2.128546 0.000000 13 C 3.147017 1.457130 0.000000 14 C 3.886396 2.466762 1.537297 0.000000 15 H 4.597929 2.903969 2.171597 1.093954 0.000000 16 H 4.640106 3.376952 2.153918 1.097341 1.763360 17 H 4.013859 2.073240 1.096120 2.162807 2.366315 18 H 3.200264 2.142951 1.109261 2.186770 3.053469 19 C 2.484735 1.451827 2.427444 3.776117 4.147946 20 H 3.564976 2.094501 2.656883 4.024229 4.190821 21 H 2.499020 2.148718 2.782630 4.235528 4.807896 22 H 2.520245 2.097047 3.370118 4.550765 4.838971 23 C 2.816042 3.855306 4.175874 3.859788 4.650208 24 C 4.134023 4.921309 5.035615 4.343875 5.037326 25 C 5.048163 5.261213 5.033135 3.952453 4.508708 26 C 4.772989 4.351314 3.889740 2.574253 3.009726 27 H 5.369528 4.789320 4.006000 2.661767 3.145136 28 O 5.685914 4.980314 4.607796 3.152766 3.067127 29 H 5.673686 5.920410 5.499960 4.442710 5.089869 30 O 6.086689 6.280539 6.173545 4.978566 5.296688 31 C 7.298771 7.285947 6.980149 5.634872 5.846152 32 O 7.658960 7.519004 6.986111 5.610211 5.874951 33 C 8.338891 8.322170 8.145857 6.779127 6.826084 34 H 8.205448 8.019807 7.914363 6.536229 6.427115 35 H 8.448284 8.681251 8.648490 7.378097 7.498707 36 H 9.305958 9.202536 8.909538 7.485542 7.497986 37 H 4.854180 5.889672 6.089170 5.431538 6.105379 38 H 2.633263 4.213019 4.770391 4.728026 5.527375 39 H 2.418595 2.740769 2.534090 2.638978 3.681529 40 O 7.444452 6.714882 6.759273 5.494526 4.968015 41 C 8.175342 7.140706 6.961011 5.623429 4.931979 42 O 7.891413 6.589990 6.285396 4.992570 4.161061 43 C 9.576994 8.618977 8.389423 6.995541 6.340230 44 H 10.253719 9.118111 8.782616 7.397425 6.654032 45 H 9.992474 9.144371 9.065150 7.728868 7.076407 46 H 9.674139 8.857659 8.553073 7.089247 6.569103 47 H 6.850473 6.293356 6.867290 6.064975 5.537760 48 H 5.000599 4.781036 5.790739 5.511309 5.244062 49 H 2.401663 3.393377 4.551026 4.661638 5.023854 50 H 2.557251 2.581909 3.955946 4.379685 4.511258 16 17 18 19 20 16 H 0.000000 17 H 2.615575 0.000000 18 H 2.360204 1.758839 0.000000 19 C 4.566580 2.584907 2.777396 0.000000 20 H 4.754328 2.336639 3.110133 1.095697 0.000000 21 H 4.845669 3.017544 2.677218 1.108748 1.783406 22 H 5.444452 3.576515 3.786533 1.095561 1.768828 23 C 4.311590 5.262172 4.184031 4.929414 5.864776 24 C 4.620568 6.095719 5.075639 6.123932 6.991559 25 C 4.007189 5.990652 5.151867 6.617844 7.324011 26 C 2.627649 4.716981 4.185428 5.778782 6.308182 27 H 2.254164 4.729164 4.136236 6.164517 6.599349 28 O 3.339048 5.245031 5.161200 6.428682 6.828002 29 H 4.235681 6.439834 5.431967 7.234097 7.925729 30 O 5.111237 7.074878 6.440807 7.665292 8.350340 31 C 5.568784 7.793500 7.234219 8.708850 9.306429 32 O 5.309147 7.748761 7.125591 8.936466 9.476951 33 C 6.823047 8.918207 8.517323 9.743797 10.325486 34 H 6.699052 8.616890 8.419600 9.436221 9.956270 35 H 7.500734 9.489859 8.991294 10.060520 10.725235 36 H 7.409846 9.635715 9.251464 10.639962 11.178152 37 H 5.686948 7.158853 6.086909 7.020734 7.938852 38 H 5.233838 5.842801 4.701280 5.036434 6.065726 39 H 2.900300 3.604148 2.189039 3.739378 4.532878 40 O 5.966496 7.211246 7.577513 8.032971 8.335475 41 C 5.947247 7.248845 7.796999 8.450290 8.600349 42 O 5.290605 6.427066 7.157977 7.848762 7.873309 43 C 7.202236 8.681377 9.176432 9.946295 10.101352 44 H 7.530154 8.956469 9.581197 10.411369 10.462869 45 H 8.037009 9.384944 9.889705 10.439177 10.627032 46 H 7.181890 8.935371 9.239354 10.242932 10.472655 47 H 6.896668 7.280539 7.810330 7.330704 7.654195 48 H 6.539895 6.269907 6.676008 5.529776 5.994745 49 H 5.595625 5.381999 5.020842 4.074454 4.988049 50 H 5.438533 4.492945 4.647469 2.962596 3.663222 21 22 23 24 25 21 H 0.000000 22 H 1.780314 0.000000 23 C 5.026489 5.142903 0.000000 24 C 6.275279 6.373112 1.334349 0.000000 25 C 6.863071 7.022140 2.519805 1.503622 0.000000 26 C 6.147624 6.312591 2.993940 2.610489 1.573600 27 H 6.436521 6.842074 3.728443 3.350541 2.187850 28 O 6.994859 6.875817 4.083540 3.604720 2.488718 29 H 7.352652 7.733725 3.141808 2.132567 1.096363 30 O 8.030238 7.954955 3.534245 2.356816 1.443277 31 C 9.081723 9.082654 4.778885 3.585981 2.377580 32 O 9.232064 9.439583 5.199450 4.066866 2.684637 33 C 10.214577 10.012042 5.869125 4.681213 3.695088 34 H 10.012706 9.656654 5.969346 4.925764 3.969609 35 H 10.501758 10.239331 5.893407 4.669105 3.990227 36 H 11.098071 10.964098 6.816673 5.602777 4.503813 37 H 7.126596 7.178877 2.105880 1.088076 2.189870 38 H 5.019374 5.084927 1.089411 2.097261 3.496081 39 H 3.638884 4.356728 2.112726 3.030586 3.458095 40 O 8.851628 8.171718 6.107561 5.607907 4.831706 41 C 9.285190 8.708586 6.969183 6.492154 5.507302 42 O 8.698673 8.192690 6.996083 6.688346 5.691476 43 C 10.761968 10.205480 8.140697 7.490381 6.409925 44 H 11.241489 10.725631 8.948493 8.345185 7.197276 45 H 11.292453 10.593774 8.565918 7.911251 6.961879 46 H 10.979623 10.549991 7.960648 7.162194 5.988337 47 H 8.271436 7.127551 6.250614 6.172542 6.005679 48 H 6.439110 5.074294 5.203765 5.622017 5.990381 49 H 4.566272 3.681275 2.877534 3.798228 4.772477 50 H 3.758567 2.399079 4.112745 5.120419 5.806642 26 27 28 29 30 26 C 0.000000 27 H 1.090054 0.000000 28 O 1.460667 2.040158 0.000000 29 H 2.166372 2.253696 3.180667 0.000000 30 O 2.487456 3.153188 2.594923 2.051163 0.000000 31 C 3.097001 3.403361 2.899628 2.489877 1.358607 32 O 3.175400 3.073013 3.176165 2.352738 2.266855 33 C 4.346124 4.761689 3.762279 3.952539 2.353953 34 H 4.318229 4.846775 3.422827 4.455512 2.657411 35 H 4.917455 5.448730 4.492972 4.278418 2.578343 36 H 5.071849 5.300927 4.451944 4.565461 3.283859 37 H 3.567569 4.262545 4.419482 2.583639 2.557015 38 H 4.082226 4.802732 5.125849 4.041559 4.374794 39 H 3.090796 3.344609 4.373033 3.766962 4.805120 40 O 4.322888 5.001228 2.967301 5.670837 4.096342 41 C 4.724734 5.152341 3.267872 6.208364 4.908843 42 O 4.611542 4.909362 3.239291 6.362018 5.386486 43 C 5.827656 6.157187 4.385359 6.987970 5.582670 44 H 6.465988 6.663479 5.033910 7.712324 6.477543 45 H 6.519055 6.971052 5.088974 7.612669 6.003023 46 H 5.584210 5.840698 4.225871 6.443542 5.065960 47 H 5.566312 6.484373 4.594285 7.051566 5.483481 48 H 5.601266 6.598946 5.211235 7.077916 5.935645 49 H 4.744327 5.689819 5.190483 5.701967 5.275778 50 H 5.307340 6.139734 5.587729 6.735425 6.393176 31 32 33 34 35 31 C 0.000000 32 O 1.210540 0.000000 33 C 1.508667 2.426555 0.000000 34 H 2.130905 3.077814 1.095683 0.000000 35 H 2.153137 3.169321 1.094386 1.765505 0.000000 36 H 2.138179 2.589804 1.090702 1.792169 1.792439 37 H 3.729379 4.316142 4.645625 5.027778 4.394518 38 H 5.660532 6.140301 6.660231 6.779589 6.541666 39 H 5.782085 5.829455 7.081790 7.140231 7.368940 40 O 4.206104 4.952347 3.918256 2.900044 4.491272 41 C 4.749422 5.219574 4.536332 3.577451 5.316665 42 O 5.300228 5.590841 5.376991 4.519808 6.218196 43 C 5.112936 5.540170 4.537650 3.596769 5.328671 44 H 5.934022 6.198623 5.447521 4.580081 6.302201 45 H 5.619174 6.210203 4.816699 3.804206 5.432668 46 H 4.383046 4.746619 3.722815 2.915126 4.579163 47 H 6.113270 7.028221 5.885254 4.937452 6.084267 48 H 6.966905 7.838391 7.145438 6.435010 7.204851 49 H 6.580982 7.288901 7.248101 6.950849 7.194487 50 H 7.586626 8.195434 8.268263 7.819149 8.384636 36 37 38 39 40 36 H 0.000000 37 H 5.558526 0.000000 38 H 7.635205 2.421624 0.000000 39 H 7.898631 3.969304 2.681315 0.000000 40 O 4.550646 6.110640 6.932194 6.880438 0.000000 41 C 4.917760 7.095608 7.881576 7.409125 1.377602 42 O 5.759328 7.435964 7.941371 7.094780 2.278026 43 C 4.626903 7.962553 9.054226 8.697586 2.363549 44 H 5.414033 8.880355 9.896803 9.311984 3.289899 45 H 4.947790 8.291204 9.404757 9.311404 2.555202 46 H 3.649432 7.555980 8.894982 8.591779 2.712234 47 H 6.726324 6.630575 6.768301 7.178013 2.620500 48 H 8.144671 6.128302 5.421574 6.060827 4.563372 49 H 8.308585 4.292977 2.697521 3.865453 6.072211 50 H 9.284471 5.813457 4.115998 4.303682 6.326719 41 42 43 44 45 41 C 0.000000 42 O 1.203589 0.000000 43 C 1.508547 2.424327 0.000000 44 H 2.133781 2.590415 1.090468 0.000000 45 H 2.154403 3.184564 1.093901 1.793856 0.000000 46 H 2.140088 3.057412 1.095774 1.782304 1.767115 47 H 3.589812 4.009745 4.595894 5.372367 4.354529 48 H 5.539449 5.625926 6.793253 7.545537 6.729039 49 H 7.077780 7.075526 8.396184 9.209087 8.579959 50 H 7.113213 6.865248 8.548199 9.215688 8.772888 46 47 48 49 50 46 H 0.000000 47 H 5.190258 0.000000 48 H 7.275366 2.480758 0.000000 49 H 8.557481 4.993289 3.023853 0.000000 50 H 8.895209 4.993098 2.792404 1.758808 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.767510 -0.704547 1.635668 2 6 0 1.367039 -1.168662 1.294133 3 6 0 0.618611 -2.103729 2.030023 4 6 0 -0.726669 -2.335253 1.727969 5 6 0 -1.382751 -1.608632 0.727956 6 6 0 -0.643181 -0.677844 0.013022 7 6 0 0.713262 -0.529663 0.255038 8 6 0 1.253409 0.509929 -0.705911 9 6 0 2.390602 1.263506 0.001065 10 6 0 3.376956 0.166413 0.510243 11 1 0 4.263782 0.685911 0.911784 12 7 0 3.774487 -0.730169 -0.600173 13 6 0 3.357067 -0.311439 -1.931959 14 6 0 1.830211 -0.146746 -2.001716 15 1 0 1.353884 -1.119307 -2.156543 16 1 0 1.586074 0.475621 -2.871896 17 1 0 3.670136 -1.087707 -2.639684 18 1 0 3.861685 0.619483 -2.262424 19 6 0 5.172272 -1.117354 -0.536245 20 1 0 5.371854 -1.910142 -1.265769 21 1 0 5.871085 -0.280906 -0.739561 22 1 0 5.406707 -1.513911 0.457756 23 6 0 1.882687 2.180263 1.077284 24 6 0 0.642737 2.673204 1.081633 25 6 0 -0.390818 2.423872 0.018395 26 6 0 -0.074749 1.260552 -0.993043 27 1 0 -0.137221 1.646055 -2.010737 28 8 0 -1.103274 0.226848 -0.908541 29 1 0 -0.527732 3.336945 -0.572844 30 8 0 -1.632727 2.182380 0.712939 31 6 0 -2.768354 2.417792 0.005305 32 8 0 -2.782269 2.916310 -1.097733 33 6 0 -3.975430 1.965548 0.789219 34 1 0 -3.939457 0.875530 0.894519 35 1 0 -3.962788 2.393004 1.796593 36 1 0 -4.884945 2.261835 0.265169 37 1 0 0.324237 3.356516 1.866204 38 1 0 2.578069 2.470797 1.863955 39 1 0 2.941900 1.878065 -0.725591 40 8 0 -2.760963 -1.752327 0.554268 41 6 0 -3.198727 -2.266998 -0.646258 42 8 0 -2.462593 -2.649519 -1.518273 43 6 0 -4.706726 -2.262589 -0.686700 44 1 0 -5.046066 -2.836421 -1.549652 45 1 0 -5.120327 -2.680266 0.235851 46 1 0 -5.067248 -1.231567 -0.774668 47 1 0 -1.303961 -3.056468 2.298797 48 1 0 1.078693 -2.644534 2.853261 49 1 0 2.730917 -0.127640 2.572039 50 1 0 3.434164 -1.554975 1.822662 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3096182 0.1692401 0.1371234 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2713.4768790225 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 2.94D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000071 0.000004 -0.000101 Ang= 0.01 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) = -1244.93643906 A.U. after 9 cycles NFock= 9 Conv=0.93D-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 -0.000022728 -0.000008463 -0.000036771 2 6 0.000061687 -0.000008140 0.000029335 3 6 -0.000018387 -0.000016747 -0.000065079 4 6 -0.000036425 0.000006471 0.000064058 5 6 0.000064379 -0.000020012 -0.000001116 6 6 -0.000024316 -0.000003854 -0.000066438 7 6 -0.000034020 0.000019933 0.000043365 8 6 -0.000012581 0.000000236 -0.000015597 9 6 0.000021843 0.000000681 0.000015326 10 6 0.000010102 -0.000059186 0.000015454 11 1 -0.000004260 0.000000480 0.000006128 12 7 -0.000035687 0.000037626 -0.000036681 13 6 0.000033167 0.000012648 -0.000003359 14 6 0.000006713 0.000001908 0.000006968 15 1 -0.000011143 0.000006019 -0.000000112 16 1 -0.000002663 0.000002356 -0.000000435 17 1 -0.000002099 0.000004924 0.000003852 18 1 -0.000009399 0.000003855 0.000001711 19 6 -0.000004443 0.000013477 0.000018812 20 1 -0.000008423 0.000001023 -0.000004628 21 1 -0.000004249 -0.000002181 -0.000003196 22 1 -0.000005921 -0.000004052 0.000000519 23 6 0.000003913 -0.000019203 -0.000000848 24 6 0.000009617 0.000021792 -0.000005610 25 6 0.000005558 -0.000019912 -0.000026670 26 6 0.000059757 0.000029073 0.000022174 27 1 -0.000004795 -0.000002259 -0.000012411 28 8 -0.000021530 0.000008479 0.000011229 29 1 0.000013701 0.000009680 0.000038395 30 8 -0.000061435 -0.000011520 0.000009373 31 6 0.000045024 0.000017509 -0.000051942 32 8 -0.000002441 -0.000018044 0.000072421 33 6 -0.000015125 0.000053756 -0.000048017 34 1 -0.000011264 -0.000007760 0.000030745 35 1 0.000020243 -0.000028435 0.000003673 36 1 0.000009816 -0.000009465 0.000007771 37 1 0.000010323 -0.000005061 -0.000011486 38 1 0.000006915 0.000003044 0.000002785 39 1 -0.000004430 0.000011316 -0.000014111 40 8 -0.000009574 -0.000038665 0.000039981 41 6 0.000053723 0.000054129 -0.000035216 42 8 -0.000055072 -0.000010388 -0.000007010 43 6 0.000040051 -0.000000673 -0.000001480 44 1 -0.000006601 0.000000565 0.000004471 45 1 -0.000017550 0.000000814 -0.000005087 46 1 -0.000025079 -0.000019835 -0.000000088 47 1 -0.000001781 -0.000009821 -0.000005141 48 1 -0.000004992 -0.000005271 0.000003019 49 1 0.000001453 0.000001467 -0.000002161 50 1 0.000000427 0.000005683 0.000009121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072421 RMS 0.000024656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139757 RMS 0.000015087 Search for a local minimum. Step number 31 out of a maximum of 300 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 24 25 26 27 28 29 30 31 DE= -1.14D-06 DEPred=-1.01D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.02D-02 DXNew= 8.3499D-01 1.2057D-01 Trust test= 1.12D+00 RLast= 4.02D-02 DXMaxT set to 4.96D-01 ITU= 1 1 1 1 1 0 1 0 -1 1 0 -1 1 1 1 1 0 1 0 -1 ITU= 1 1 1 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00060 0.00121 0.00379 0.00577 0.00742 Eigenvalues --- 0.00805 0.00947 0.01113 0.01241 0.01290 Eigenvalues --- 0.01330 0.01563 0.01768 0.01833 0.01913 Eigenvalues --- 0.02228 0.02300 0.02602 0.02658 0.02772 Eigenvalues --- 0.02798 0.02829 0.02892 0.03055 0.03240 Eigenvalues --- 0.03690 0.03760 0.03893 0.04051 0.04239 Eigenvalues --- 0.04509 0.04627 0.04843 0.04976 0.05021 Eigenvalues --- 0.05155 0.05298 0.05641 0.05767 0.05791 Eigenvalues --- 0.06551 0.06841 0.07108 0.07121 0.07216 Eigenvalues --- 0.07313 0.07376 0.07471 0.07539 0.07545 Eigenvalues --- 0.08254 0.08499 0.08872 0.09206 0.09262 Eigenvalues --- 0.09326 0.09537 0.10159 0.10963 0.12605 Eigenvalues --- 0.15026 0.15574 0.15831 0.15915 0.15968 Eigenvalues --- 0.15983 0.15994 0.16005 0.16018 0.16023 Eigenvalues --- 0.16052 0.16077 0.16093 0.16674 0.16750 Eigenvalues --- 0.16848 0.18613 0.18880 0.20311 0.20922 Eigenvalues --- 0.22043 0.22530 0.24091 0.24280 0.24372 Eigenvalues --- 0.24657 0.24885 0.25010 0.25220 0.25491 Eigenvalues --- 0.25668 0.26410 0.26733 0.26978 0.27966 Eigenvalues --- 0.28581 0.29600 0.30089 0.30542 0.30817 Eigenvalues --- 0.30946 0.31051 0.31527 0.31772 0.31915 Eigenvalues --- 0.31935 0.31973 0.31993 0.32042 0.32056 Eigenvalues --- 0.32070 0.32094 0.32109 0.32131 0.32131 Eigenvalues --- 0.32151 0.32192 0.32195 0.32227 0.32270 Eigenvalues --- 0.32636 0.33259 0.33276 0.33362 0.33538 Eigenvalues --- 0.34648 0.35763 0.36761 0.37706 0.40148 Eigenvalues --- 0.44123 0.46322 0.46817 0.50184 0.50879 Eigenvalues --- 0.51358 0.53582 0.54052 0.54838 0.55235 Eigenvalues --- 0.57848 0.61254 0.99687 1.00548 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.85227291D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.84416 -0.83416 -0.34160 0.28320 0.04840 Iteration 1 RMS(Cart)= 0.00301953 RMS(Int)= 0.00000637 Iteration 2 RMS(Cart)= 0.00000751 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86178 0.00002 0.00002 0.00005 0.00007 2.86185 R2 2.92546 -0.00001 -0.00018 -0.00001 -0.00019 2.92527 R3 2.07952 0.00000 0.00001 0.00001 0.00003 2.07954 R4 2.07235 -0.00001 -0.00002 0.00001 -0.00002 2.07234 R5 2.65641 -0.00003 -0.00012 -0.00003 -0.00016 2.65626 R6 2.61539 0.00003 0.00013 0.00001 0.00014 2.61553 R7 2.64198 0.00005 0.00012 0.00006 0.00018 2.64217 R8 2.05439 -0.00001 -0.00002 0.00001 -0.00001 2.05438 R9 2.64457 -0.00004 -0.00008 -0.00005 -0.00013 2.64444 R10 2.05213 0.00000 -0.00002 0.00001 -0.00001 2.05211 R11 2.62152 0.00002 0.00011 0.00003 0.00014 2.62167 R12 2.63905 0.00000 -0.00005 0.00002 -0.00003 2.63902 R13 2.61880 -0.00004 -0.00008 -0.00003 -0.00011 2.61869 R14 2.59067 0.00000 0.00007 -0.00001 0.00006 2.59073 R15 2.86338 -0.00001 0.00007 -0.00008 -0.00001 2.86336 R16 2.90361 -0.00001 -0.00018 -0.00003 -0.00022 2.90339 R17 2.95368 -0.00001 -0.00007 -0.00001 -0.00008 2.95360 R18 2.93357 0.00000 0.00008 -0.00003 0.00004 2.93362 R19 2.94929 0.00000 0.00030 -0.00004 0.00026 2.94955 R20 2.83879 -0.00001 -0.00019 0.00002 -0.00017 2.83862 R21 2.07839 0.00001 0.00007 -0.00002 0.00005 2.07844 R22 2.08520 -0.00001 0.00000 0.00002 0.00002 2.08522 R23 2.79967 -0.00004 -0.00012 -0.00010 -0.00022 2.79945 R24 2.75358 -0.00003 0.00004 -0.00009 -0.00005 2.75353 R25 2.74356 -0.00002 0.00003 -0.00006 -0.00004 2.74352 R26 2.90507 0.00000 0.00006 0.00003 0.00009 2.90516 R27 2.07137 0.00000 -0.00003 0.00002 -0.00001 2.07135 R28 2.09620 0.00000 -0.00004 0.00003 -0.00001 2.09619 R29 2.06727 0.00000 -0.00001 0.00000 -0.00002 2.06726 R30 2.07367 0.00000 -0.00001 0.00001 0.00000 2.07368 R31 2.07057 0.00000 -0.00002 0.00002 0.00000 2.07057 R32 2.09523 0.00000 -0.00001 0.00001 0.00000 2.09523 R33 2.07031 0.00000 -0.00002 0.00001 -0.00002 2.07029 R34 2.52155 0.00001 -0.00002 0.00005 0.00002 2.52158 R35 2.05869 0.00000 0.00000 0.00002 0.00001 2.05870 R36 2.84143 0.00003 0.00008 -0.00001 0.00008 2.84151 R37 2.05617 -0.00001 -0.00002 0.00002 0.00000 2.05616 R38 2.97367 -0.00002 -0.00004 -0.00003 -0.00007 2.97361 R39 2.07183 -0.00001 0.00006 -0.00004 0.00001 2.07184 R40 2.72740 -0.00002 -0.00010 -0.00002 -0.00012 2.72728 R41 2.05990 0.00001 -0.00003 0.00002 -0.00001 2.05990 R42 2.76026 -0.00002 -0.00012 0.00001 -0.00011 2.76015 R43 2.56740 0.00000 0.00009 -0.00006 0.00002 2.56742 R44 2.28759 0.00002 -0.00005 0.00002 -0.00003 2.28756 R45 2.85097 -0.00002 0.00001 -0.00003 -0.00002 2.85095 R46 2.07054 0.00000 -0.00005 0.00002 -0.00003 2.07051 R47 2.06809 -0.00002 -0.00002 0.00000 -0.00003 2.06806 R48 2.06113 0.00000 0.00001 0.00000 0.00001 2.06113 R49 2.60329 -0.00005 -0.00010 -0.00002 -0.00012 2.60316 R50 2.27445 0.00003 0.00001 0.00003 0.00003 2.27449 R51 2.85074 0.00000 0.00001 -0.00001 0.00000 2.85074 R52 2.06069 0.00000 0.00002 0.00002 0.00004 2.06073 R53 2.06717 -0.00002 -0.00012 -0.00004 -0.00016 2.06702 R54 2.07071 0.00000 0.00006 0.00004 0.00011 2.07082 A1 1.95253 0.00000 -0.00007 -0.00005 -0.00012 1.95241 A2 1.89845 0.00000 0.00000 0.00001 0.00002 1.89846 A3 1.94225 -0.00001 -0.00007 0.00001 -0.00006 1.94219 A4 1.91425 0.00000 -0.00016 0.00005 -0.00011 1.91413 A5 1.89751 0.00000 0.00033 -0.00001 0.00031 1.89782 A6 1.85633 0.00000 -0.00002 -0.00001 -0.00004 1.85630 A7 2.18728 0.00001 -0.00001 0.00011 0.00010 2.18737 A8 2.05406 -0.00001 -0.00002 -0.00008 -0.00010 2.05396 A9 2.03606 0.00000 0.00004 -0.00003 0.00002 2.03607 A10 2.10525 0.00000 -0.00002 0.00001 0.00000 2.10524 A11 2.09671 0.00000 0.00003 0.00001 0.00005 2.09676 A12 2.08111 0.00000 -0.00002 -0.00003 -0.00004 2.08106 A13 2.11708 -0.00001 -0.00003 0.00000 -0.00003 2.11705 A14 2.10360 0.00000 -0.00001 -0.00002 -0.00003 2.10357 A15 2.06148 0.00001 0.00003 0.00002 0.00005 2.06154 A16 2.05636 0.00001 0.00004 -0.00001 0.00004 2.05639 A17 2.09222 0.00003 -0.00016 0.00000 -0.00016 2.09206 A18 2.13066 -0.00003 0.00010 0.00002 0.00011 2.13077 A19 2.09852 0.00000 -0.00003 -0.00001 -0.00004 2.09848 A20 2.22723 -0.00002 0.00002 -0.00006 -0.00003 2.22719 A21 1.95555 0.00001 0.00000 0.00007 0.00007 1.95562 A22 2.14614 0.00000 -0.00004 0.00003 -0.00001 2.14613 A23 2.24532 0.00000 -0.00001 0.00005 0.00004 2.24535 A24 1.88760 0.00000 0.00003 -0.00005 -0.00002 1.88758 A25 1.88443 0.00000 0.00016 0.00002 0.00018 1.88461 A26 1.94881 -0.00001 -0.00001 -0.00005 -0.00006 1.94874 A27 1.71536 0.00000 -0.00011 -0.00005 -0.00016 1.71520 A28 1.89060 0.00000 -0.00007 0.00001 -0.00006 1.89054 A29 2.07278 0.00000 0.00005 0.00007 0.00012 2.07290 A30 1.94500 0.00000 -0.00001 -0.00001 -0.00002 1.94498 A31 1.84741 0.00000 -0.00002 0.00001 -0.00001 1.84740 A32 1.95919 0.00000 0.00029 -0.00008 0.00021 1.95940 A33 1.91881 0.00001 0.00020 -0.00004 0.00015 1.91897 A34 1.99209 0.00001 0.00025 0.00001 0.00025 1.99234 A35 1.86664 -0.00001 -0.00044 0.00007 -0.00037 1.86627 A36 1.87739 -0.00001 -0.00030 0.00004 -0.00026 1.87713 A37 1.96477 0.00000 0.00001 -0.00006 -0.00005 1.96472 A38 1.89307 0.00000 0.00027 -0.00008 0.00018 1.89325 A39 1.88603 0.00000 0.00015 -0.00002 0.00013 1.88616 A40 1.87099 0.00000 -0.00019 0.00002 -0.00018 1.87081 A41 1.92886 0.00000 -0.00025 0.00005 -0.00020 1.92866 A42 1.91985 0.00000 0.00002 0.00011 0.00012 1.91998 A43 2.02001 0.00001 0.00022 0.00005 0.00027 2.02028 A44 1.96788 0.00000 0.00001 0.00009 0.00010 1.96797 A45 1.97435 0.00000 0.00011 0.00003 0.00014 1.97449 A46 1.93562 0.00001 -0.00003 0.00007 0.00003 1.93565 A47 1.88052 0.00000 -0.00016 0.00007 -0.00008 1.88043 A48 1.96398 0.00000 0.00012 -0.00006 0.00006 1.96404 A49 1.90736 0.00000 0.00005 -0.00002 0.00002 1.90738 A50 1.92666 -0.00001 0.00000 -0.00005 -0.00005 1.92661 A51 1.84632 0.00000 0.00002 -0.00001 0.00002 1.84634 A52 1.95402 -0.00001 -0.00002 -0.00001 -0.00003 1.95400 A53 1.90727 0.00000 0.00006 -0.00001 0.00005 1.90732 A54 1.91456 0.00001 -0.00018 0.00006 -0.00012 1.91444 A55 1.92159 0.00001 -0.00001 0.00010 0.00009 1.92168 A56 1.89411 0.00000 0.00011 -0.00010 0.00001 1.89413 A57 1.87038 0.00000 0.00004 -0.00004 -0.00001 1.87037 A58 1.91667 0.00000 -0.00005 0.00008 0.00003 1.91669 A59 1.97964 0.00001 0.00007 -0.00004 0.00002 1.97966 A60 1.92038 0.00000 0.00000 -0.00001 -0.00001 1.92036 A61 1.88489 -0.00001 -0.00002 -0.00001 -0.00003 1.88486 A62 1.87885 0.00000 0.00002 0.00000 0.00001 1.87887 A63 1.88029 0.00000 -0.00001 -0.00001 -0.00002 1.88027 A64 2.14358 0.00000 0.00012 0.00001 0.00014 2.14371 A65 2.05360 0.00000 -0.00014 0.00002 -0.00011 2.05349 A66 2.08550 -0.00001 -0.00001 -0.00003 -0.00004 2.08546 A67 2.18363 0.00000 0.00009 0.00007 0.00016 2.18379 A68 2.10175 -0.00001 -0.00011 -0.00002 -0.00012 2.10163 A69 1.99633 0.00001 0.00004 -0.00006 -0.00002 1.99630 A70 2.02531 -0.00001 0.00008 -0.00010 -0.00003 2.02528 A71 1.90611 0.00002 -0.00011 0.00019 0.00008 1.90620 A72 1.85348 -0.00001 -0.00005 -0.00006 -0.00011 1.85337 A73 1.86936 0.00000 -0.00019 0.00024 0.00005 1.86941 A74 1.93740 0.00003 0.00025 -0.00008 0.00017 1.93757 A75 1.86649 -0.00002 0.00002 -0.00020 -0.00018 1.86631 A76 1.99371 0.00001 0.00004 0.00005 0.00008 1.99380 A77 1.97438 -0.00001 -0.00001 -0.00013 -0.00014 1.97424 A78 1.82301 0.00000 0.00006 0.00001 0.00008 1.82309 A79 1.90406 -0.00001 -0.00010 0.00009 -0.00001 1.90405 A80 1.92257 0.00001 -0.00021 0.00014 -0.00008 1.92249 A81 1.83790 0.00000 0.00023 -0.00017 0.00007 1.83796 A82 1.84376 -0.00001 -0.00001 -0.00012 -0.00013 1.84363 A83 2.02596 0.00014 0.00027 0.00002 0.00029 2.02625 A84 2.15984 0.00008 -0.00001 0.00017 0.00017 2.16000 A85 1.92431 -0.00002 0.00002 -0.00008 -0.00006 1.92425 A86 2.19903 -0.00006 -0.00001 -0.00010 -0.00010 2.19892 A87 1.89851 0.00001 0.00042 -0.00009 0.00033 1.89885 A88 1.93047 0.00001 -0.00017 0.00011 -0.00006 1.93041 A89 1.91357 0.00000 -0.00004 -0.00005 -0.00009 1.91348 A90 1.87520 -0.00001 0.00003 0.00000 0.00003 1.87523 A91 1.92175 -0.00002 -0.00021 -0.00001 -0.00022 1.92153 A92 1.92389 0.00001 -0.00003 0.00003 0.00001 1.92389 A93 2.04928 -0.00004 0.00019 -0.00004 0.00015 2.04943 A94 2.16008 0.00001 0.00003 0.00003 0.00006 2.16014 A95 1.91764 0.00001 0.00005 0.00008 0.00013 1.91777 A96 2.20545 -0.00002 -0.00008 -0.00011 -0.00020 2.20525 A97 1.90790 0.00001 0.00003 0.00000 0.00002 1.90792 A98 1.93289 0.00001 0.00047 0.00023 0.00070 1.93359 A99 1.91112 -0.00001 -0.00046 -0.00025 -0.00071 1.91042 A100 1.92710 0.00000 0.00027 0.00014 0.00041 1.92751 A101 1.90627 -0.00001 -0.00050 -0.00026 -0.00076 1.90551 A102 1.87818 0.00001 0.00017 0.00014 0.00030 1.87848 D1 2.99463 -0.00001 -0.00052 -0.00040 -0.00092 2.99371 D2 -0.26665 -0.00001 -0.00033 -0.00045 -0.00078 -0.26743 D3 -1.17127 -0.00001 -0.00077 -0.00036 -0.00113 -1.17240 D4 1.85063 0.00000 -0.00057 -0.00041 -0.00099 1.84965 D5 0.86817 -0.00001 -0.00084 -0.00036 -0.00120 0.86697 D6 -2.39311 -0.00001 -0.00065 -0.00041 -0.00106 -2.39417 D7 0.81842 0.00000 0.00039 0.00035 0.00074 0.81916 D8 2.88581 0.00000 0.00034 0.00028 0.00061 2.88642 D9 -1.31661 0.00000 0.00059 0.00034 0.00094 -1.31567 D10 -1.28971 0.00000 0.00055 0.00033 0.00088 -1.28883 D11 0.77767 0.00000 0.00049 0.00026 0.00075 0.77842 D12 2.85844 0.00000 0.00075 0.00032 0.00107 2.85952 D13 2.97038 0.00000 0.00048 0.00032 0.00081 2.97119 D14 -1.24542 0.00000 0.00043 0.00025 0.00068 -1.24474 D15 0.83535 0.00000 0.00068 0.00032 0.00100 0.83635 D16 2.99721 0.00001 0.00007 0.00003 0.00010 2.99731 D17 -0.12743 0.00000 0.00008 -0.00003 0.00005 -0.12739 D18 -0.02580 0.00000 -0.00012 0.00008 -0.00003 -0.02583 D19 3.13274 0.00000 -0.00011 0.00002 -0.00009 3.13266 D20 -2.91840 0.00000 0.00012 -0.00006 0.00006 -2.91834 D21 0.11371 0.00000 -0.00014 0.00033 0.00019 0.11389 D22 0.11396 0.00000 0.00029 -0.00010 0.00019 0.11416 D23 -3.13712 0.00001 0.00003 0.00029 0.00032 -3.13679 D24 -0.04750 0.00000 -0.00010 0.00004 -0.00006 -0.04756 D25 -3.13936 0.00000 -0.00004 -0.00010 -0.00015 -3.13951 D26 3.07730 0.00000 -0.00011 0.00010 -0.00001 3.07729 D27 -0.01457 0.00000 -0.00005 -0.00004 -0.00009 -0.01466 D28 0.03573 0.00000 0.00015 -0.00014 0.00001 0.03573 D29 -3.01252 0.00000 0.00034 -0.00018 0.00016 -3.01236 D30 3.12876 0.00000 0.00009 -0.00001 0.00009 3.12884 D31 0.08051 0.00000 0.00029 -0.00005 0.00024 0.08075 D32 0.04914 0.00000 0.00002 0.00013 0.00015 0.04929 D33 -3.02081 -0.00001 0.00024 -0.00003 0.00021 -3.02060 D34 3.09520 0.00001 -0.00019 0.00017 -0.00002 3.09518 D35 0.02525 0.00000 0.00003 0.00001 0.00004 0.02529 D36 -2.04047 -0.00003 -0.00326 -0.00127 -0.00453 -2.04500 D37 1.19857 -0.00004 -0.00306 -0.00131 -0.00437 1.19420 D38 -0.12866 0.00000 -0.00025 -0.00001 -0.00026 -0.12892 D39 3.10286 -0.00001 -0.00003 -0.00033 -0.00036 3.10249 D40 2.95171 0.00001 -0.00043 0.00012 -0.00031 2.95140 D41 -0.09995 0.00000 -0.00022 -0.00020 -0.00042 -0.10037 D42 2.78748 0.00001 -0.00004 0.00021 0.00017 2.78765 D43 -0.28734 0.00000 0.00016 0.00007 0.00023 -0.28711 D44 -0.47311 0.00000 0.00044 -0.00004 0.00039 -0.47272 D45 1.60337 0.00000 0.00044 -0.00005 0.00040 1.60377 D46 -2.63636 -0.00001 0.00037 -0.00011 0.00027 -2.63609 D47 2.57186 0.00001 0.00020 0.00030 0.00051 2.57236 D48 -1.63485 0.00000 0.00021 0.00030 0.00051 -1.63434 D49 0.40861 0.00000 0.00014 0.00024 0.00038 0.40899 D50 0.92849 0.00000 -0.00038 -0.00008 -0.00046 0.92803 D51 -1.25549 -0.00001 -0.00086 -0.00004 -0.00090 -1.25639 D52 2.93868 0.00000 -0.00081 -0.00001 -0.00082 2.93786 D53 -1.18464 0.00001 -0.00042 -0.00003 -0.00045 -1.18509 D54 2.91457 0.00000 -0.00090 0.00000 -0.00090 2.91367 D55 0.82555 0.00000 -0.00085 0.00003 -0.00082 0.82473 D56 2.85770 0.00000 -0.00038 -0.00009 -0.00047 2.85723 D57 0.67372 -0.00001 -0.00086 -0.00005 -0.00091 0.67281 D58 -1.41530 0.00000 -0.00081 -0.00002 -0.00083 -1.41613 D59 -1.70318 0.00000 0.00038 0.00024 0.00062 -1.70256 D60 0.43040 0.00000 0.00040 0.00035 0.00075 0.43116 D61 2.47615 0.00000 0.00037 0.00033 0.00070 2.47685 D62 0.36964 -0.00001 0.00053 0.00024 0.00077 0.37041 D63 2.50322 0.00000 0.00054 0.00035 0.00090 2.50412 D64 -1.73422 0.00000 0.00052 0.00033 0.00085 -1.73337 D65 2.68087 0.00000 0.00052 0.00033 0.00086 2.68173 D66 -1.46873 0.00000 0.00054 0.00045 0.00099 -1.46774 D67 0.57701 0.00000 0.00051 0.00043 0.00094 0.57795 D68 1.53627 0.00001 -0.00026 -0.00003 -0.00029 1.53599 D69 -2.55460 0.00001 -0.00037 0.00002 -0.00035 -2.55495 D70 -0.56527 0.00000 -0.00006 -0.00023 -0.00029 -0.56557 D71 -0.48518 0.00001 -0.00040 -0.00005 -0.00045 -0.48563 D72 1.70713 0.00000 -0.00051 0.00000 -0.00051 1.70662 D73 -2.58673 -0.00001 -0.00020 -0.00025 -0.00046 -2.58718 D74 -2.70053 0.00001 -0.00033 -0.00011 -0.00045 -2.70098 D75 -0.50822 0.00000 -0.00044 -0.00007 -0.00051 -0.50873 D76 1.48111 -0.00001 -0.00014 -0.00032 -0.00045 1.48065 D77 -1.18091 0.00000 -0.00005 -0.00008 -0.00013 -1.18104 D78 3.02199 0.00000 -0.00027 0.00005 -0.00022 3.02177 D79 0.92979 0.00000 -0.00002 -0.00012 -0.00014 0.92965 D80 0.98259 0.00000 0.00047 -0.00017 0.00030 0.98289 D81 -1.09770 0.00000 0.00025 -0.00004 0.00021 -1.09749 D82 3.09328 0.00001 0.00050 -0.00021 0.00029 3.09357 D83 3.05671 -0.00001 -0.00006 -0.00007 -0.00013 3.05658 D84 0.97642 -0.00001 -0.00027 0.00006 -0.00021 0.97620 D85 -1.11579 0.00000 -0.00003 -0.00011 -0.00014 -1.11592 D86 -0.41966 0.00000 0.00070 0.00011 0.00082 -0.41884 D87 2.75635 0.00000 0.00148 -0.00006 0.00142 2.75777 D88 -2.52182 -0.00001 0.00032 0.00016 0.00048 -2.52134 D89 0.65418 -0.00001 0.00110 -0.00001 0.00109 0.65527 D90 1.69335 0.00000 0.00093 0.00004 0.00097 1.69432 D91 -1.41383 0.00000 0.00171 -0.00014 0.00157 -1.41225 D92 2.31276 0.00000 0.00018 0.00002 0.00020 2.31296 D93 -1.65882 0.00000 0.00058 0.00020 0.00078 -1.65803 D94 0.15586 -0.00001 0.00022 0.00008 0.00030 0.15616 D95 2.46747 0.00000 0.00062 0.00026 0.00089 2.46835 D96 -1.90670 0.00000 0.00060 -0.00004 0.00057 -1.90613 D97 0.40490 0.00000 0.00100 0.00015 0.00115 0.40606 D98 -1.00339 0.00000 0.00002 0.00011 0.00012 -1.00327 D99 -3.09017 0.00000 0.00008 0.00005 0.00013 -3.09005 D100 1.16441 0.00000 0.00008 0.00005 0.00013 1.16453 D101 2.97119 0.00000 -0.00034 -0.00010 -0.00044 2.97075 D102 0.88441 0.00000 -0.00028 -0.00016 -0.00044 0.88397 D103 -1.14420 0.00000 -0.00027 -0.00016 -0.00044 -1.14463 D104 2.96886 0.00000 -0.00026 -0.00009 -0.00036 2.96850 D105 -1.20366 0.00000 -0.00028 -0.00007 -0.00036 -1.20402 D106 0.90377 0.00000 -0.00025 -0.00013 -0.00038 0.90339 D107 -0.98053 0.00001 0.00018 0.00009 0.00027 -0.98026 D108 1.13013 0.00000 0.00016 0.00011 0.00027 1.13040 D109 -3.04563 0.00001 0.00019 0.00006 0.00025 -3.04538 D110 0.69640 0.00000 -0.00046 -0.00028 -0.00074 0.69566 D111 -1.42898 0.00000 -0.00052 -0.00033 -0.00085 -1.42983 D112 2.81211 0.00000 -0.00062 -0.00028 -0.00090 2.81121 D113 2.76703 0.00000 -0.00064 -0.00016 -0.00081 2.76623 D114 0.64165 0.00000 -0.00070 -0.00021 -0.00091 0.64073 D115 -1.40045 0.00000 -0.00081 -0.00016 -0.00097 -1.40141 D116 -1.49250 0.00000 -0.00059 -0.00022 -0.00080 -1.49330 D117 2.66530 0.00000 -0.00064 -0.00027 -0.00091 2.66439 D118 0.62321 0.00000 -0.00075 -0.00021 -0.00096 0.62224 D119 -0.03188 0.00001 0.00083 -0.00008 0.00074 -0.03114 D120 -3.11171 0.00001 0.00036 0.00001 0.00037 -3.11134 D121 3.07469 0.00000 0.00003 0.00010 0.00012 3.07482 D122 -0.00513 0.00000 -0.00044 0.00019 -0.00025 -0.00538 D123 0.23734 0.00000 -0.00219 0.00001 -0.00218 0.23516 D124 -1.87676 0.00000 -0.00191 -0.00039 -0.00230 -1.87906 D125 2.39935 0.00001 -0.00185 -0.00022 -0.00207 2.39729 D126 -2.96272 0.00000 -0.00175 -0.00008 -0.00183 -2.96456 D127 1.20636 0.00000 -0.00147 -0.00048 -0.00195 1.20441 D128 -0.80071 0.00001 -0.00141 -0.00031 -0.00172 -0.80243 D129 0.03222 -0.00001 0.00182 0.00004 0.00186 0.03408 D130 -2.19658 0.00000 0.00188 0.00011 0.00199 -2.19459 D131 2.07731 0.00000 0.00177 0.00018 0.00196 2.07927 D132 2.16586 0.00001 0.00158 0.00041 0.00199 2.16784 D133 -0.06295 0.00002 0.00164 0.00048 0.00212 -0.06083 D134 -2.07224 0.00002 0.00153 0.00055 0.00209 -2.07016 D135 -2.08562 -0.00001 0.00162 0.00026 0.00189 -2.08373 D136 1.96876 0.00000 0.00169 0.00033 0.00202 1.97078 D137 -0.04053 0.00000 0.00158 0.00040 0.00199 -0.03855 D138 2.73293 0.00001 -0.00160 -0.00019 -0.00179 2.73114 D139 -1.33441 0.00000 -0.00138 -0.00041 -0.00179 -1.33620 D140 0.69906 0.00000 -0.00146 -0.00029 -0.00175 0.69731 D141 0.54413 0.00000 -0.00004 0.00010 0.00006 0.54419 D142 -1.60432 -0.00002 -0.00001 -0.00004 -0.00005 -1.60437 D143 2.62814 -0.00001 0.00008 -0.00012 -0.00004 2.62810 D144 -0.11671 0.00003 0.00137 0.00004 0.00142 -0.11530 D145 3.02052 0.00003 0.00185 -0.00019 0.00166 3.02219 D146 -1.15187 -0.00003 0.00030 -0.00093 -0.00063 -1.15250 D147 0.90375 -0.00002 0.00049 -0.00091 -0.00042 0.90333 D148 3.02896 0.00000 0.00032 -0.00083 -0.00051 3.02846 D149 1.98524 -0.00002 0.00079 -0.00116 -0.00037 1.98487 D150 -2.24232 -0.00002 0.00098 -0.00115 -0.00017 -2.24249 D151 -0.11711 0.00000 0.00081 -0.00106 -0.00025 -0.11736 D152 0.05933 -0.00002 0.00073 0.00024 0.00098 0.06031 D153 -3.07615 0.00000 0.00142 0.00050 0.00192 -3.07423 D154 -2.95853 -0.00001 0.00672 0.00397 0.01070 -2.94783 D155 -0.83148 0.00001 0.00739 0.00429 0.01168 -0.81981 D156 1.23697 0.00001 0.00759 0.00444 0.01203 1.24900 D157 0.18937 0.00001 0.00743 0.00424 0.01167 0.20105 D158 2.31642 0.00002 0.00810 0.00456 0.01265 2.32907 D159 -1.89831 0.00003 0.00830 0.00471 0.01301 -1.88530 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.021634 0.001800 NO RMS Displacement 0.003019 0.001200 NO Predicted change in Energy=-5.868350D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007839 0.248979 -0.070227 2 6 0 -0.042786 0.180075 1.442225 3 6 0 1.084251 0.182001 2.282212 4 6 0 0.938894 0.288140 3.668754 5 6 0 -0.320114 0.451721 4.257306 6 6 0 -1.428491 0.462096 3.423001 7 6 0 -1.278563 0.255474 2.060967 8 6 0 -2.654947 0.267181 1.427453 9 6 0 -2.521090 0.852135 0.013078 10 6 0 -1.406826 0.015665 -0.690437 11 1 0 -1.378436 0.333401 -1.746769 12 7 0 -1.712010 -1.431415 -0.604474 13 6 0 -3.033121 -1.770472 -0.091779 14 6 0 -3.247578 -1.174219 1.308904 15 1 0 -2.788232 -1.817008 2.065567 16 1 0 -4.324914 -1.149204 1.515977 17 1 0 -3.098674 -2.863098 -0.034031 18 1 0 -3.848047 -1.454930 -0.774989 19 6 0 -1.369427 -2.150669 -1.818167 20 1 0 -1.446367 -3.229813 -1.644734 21 1 0 -2.018404 -1.895146 -2.680061 22 1 0 -0.334386 -1.933079 -2.103789 23 6 0 -2.260149 2.331318 0.031274 24 6 0 -2.607054 3.114492 1.054414 25 6 0 -3.326328 2.653357 2.291750 26 6 0 -3.393139 1.096754 2.512275 27 1 0 -4.433611 0.799593 2.643894 28 8 0 -2.728227 0.736601 3.761898 29 1 0 -4.359203 3.020186 2.266584 30 8 0 -2.675477 3.305944 3.402333 31 6 0 -3.417999 3.446773 4.531349 32 8 0 -4.593449 3.166427 4.602753 33 6 0 -2.565936 3.987818 5.652648 34 1 0 -1.810075 3.239097 5.914522 35 1 0 -2.036419 4.890584 5.332843 36 1 0 -3.193565 4.205204 6.517785 37 1 0 -2.424340 4.186364 1.014285 38 1 0 -1.795958 2.773777 -0.849400 39 1 0 -3.450515 0.686207 -0.551134 40 8 0 -0.419668 0.709333 5.626234 41 6 0 -1.067721 -0.226202 6.402383 42 8 0 -1.493734 -1.268635 5.977514 43 6 0 -1.160026 0.263635 7.826200 44 1 0 -1.491323 -0.553394 8.467976 45 1 0 -0.195171 0.649986 8.167116 46 1 0 -1.884926 1.083408 7.883955 47 1 0 1.810773 0.291407 4.316104 48 1 0 2.082389 0.116409 1.856451 49 1 0 0.370562 1.237557 -0.371069 50 1 0 0.689320 -0.488267 -0.486209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514424 0.000000 3 C 2.594440 1.405630 0.000000 4 C 3.857177 2.435735 1.398175 0.000000 5 C 4.343520 2.841723 2.438439 1.399376 0.000000 6 C 3.777077 2.433760 2.773756 2.386455 1.387325 7 C 2.481284 1.384078 2.374287 2.739190 2.404380 8 C 3.041473 2.613655 3.836596 4.235512 3.673359 9 C 2.585956 2.938727 4.312370 5.064933 4.797718 10 C 1.547986 2.536904 3.881981 4.957741 5.084413 11 H 2.167131 3.460802 4.724451 5.890667 6.097784 12 N 2.452211 3.093894 4.330721 5.314568 5.396340 13 C 3.637441 3.885859 5.138165 5.844347 5.586868 14 C 3.797815 3.481749 4.642349 5.023339 4.461704 15 H 4.069460 3.451720 4.363382 4.570922 4.005304 16 H 4.807088 4.484311 5.623015 5.865840 5.110408 17 H 4.386296 4.558364 5.668728 6.320037 6.092946 18 H 4.259952 4.697796 6.029393 6.760173 6.434720 19 C 3.266118 4.221670 5.317424 6.432918 6.692150 20 H 4.080493 4.809021 5.784930 6.804309 7.046717 21 H 3.930760 5.020244 6.210086 7.336198 7.517915 22 H 3.000564 4.138195 5.071795 6.314848 6.793453 23 C 3.069094 3.396370 4.568511 5.257348 5.015572 24 C 4.028884 3.916206 4.871624 5.234194 4.751732 25 C 4.729941 4.197674 5.055778 5.067791 4.212829 26 C 4.341462 3.634580 4.575666 4.556074 3.592309 27 H 5.220831 4.594252 5.564084 5.493244 4.432264 28 O 4.724772 3.591964 4.126990 3.695615 2.474994 29 H 5.663448 5.232328 6.138952 6.123724 5.184036 30 O 5.340412 4.532565 5.014902 4.716121 3.798065 31 C 6.559694 5.621928 5.998967 5.450096 4.317676 32 O 7.167710 6.294106 6.821142 6.305847 5.074480 33 C 7.298909 6.212315 6.258430 5.468756 4.415278 34 H 6.928642 5.699331 5.560272 4.616108 3.568726 35 H 7.406268 6.426537 6.419944 5.727493 4.879138 36 H 8.318803 7.203499 7.240577 6.366914 5.239763 37 H 4.745382 4.680309 5.472913 5.792556 5.375176 38 H 3.190467 3.879748 4.981957 5.837081 5.800733 39 H 3.503492 3.980235 5.370864 6.101871 5.742429 40 O 5.729851 4.234157 3.704367 2.419674 1.396509 41 C 6.576004 5.081212 4.666200 3.429836 2.370622 42 O 6.409852 4.977234 4.733456 3.697512 2.701134 43 C 7.980057 6.481539 5.981575 4.657298 3.671216 44 H 8.703185 7.210923 6.740776 5.444875 4.484610 45 H 8.249226 6.743012 6.040532 4.653203 3.916827 46 H 8.215153 6.760575 6.403754 5.135594 4.000031 47 H 4.748584 3.421587 2.162527 1.085931 2.137717 48 H 2.845824 2.166104 1.087132 2.149771 3.412999 49 H 1.100445 2.139430 2.943374 4.188624 4.745148 50 H 1.096633 2.168298 2.875654 4.234243 4.939987 6 7 8 9 10 6 C 0.000000 7 C 1.385752 0.000000 8 C 2.350404 1.515226 0.000000 9 C 3.601871 2.468548 1.536407 0.000000 10 C 4.137650 2.764812 2.471139 1.560833 0.000000 11 H 5.171614 3.809843 3.421923 2.161436 1.103449 12 N 4.459408 3.184030 2.811243 2.500116 1.481407 13 C 4.462384 3.437622 2.569652 2.674180 2.488677 14 C 3.233576 2.546888 1.562978 2.512580 2.966742 15 H 2.980913 2.564041 2.183758 3.377633 3.586438 16 H 3.823911 3.398587 2.191523 3.085101 3.839326 17 H 5.079123 4.174603 3.483027 3.760157 3.403013 18 H 5.210793 4.191703 3.039721 2.775683 2.851203 19 C 5.856610 4.565683 4.246482 3.700894 2.442576 20 H 6.269964 5.089951 4.809154 4.534939 3.383101 21 H 6.569015 5.258315 4.685352 3.879851 2.825567 22 H 6.122037 4.798586 4.764013 4.125557 2.635393 23 C 3.960992 3.064685 2.523062 1.502133 2.571240 24 C 3.746254 3.309384 2.872042 2.491993 3.753369 25 C 3.111774 3.161716 2.625185 3.014159 4.419881 26 C 2.256558 2.320099 1.552403 2.658250 3.920657 27 H 3.122764 3.254258 2.219647 3.252951 4.570966 28 O 1.370956 2.286084 2.382302 3.756316 4.699909 29 H 4.058350 4.144425 3.344797 3.627312 5.146615 30 O 3.105297 3.613309 3.624176 4.187131 5.402423 31 C 3.754314 4.567753 4.508461 5.286905 6.563869 32 O 4.326913 5.091443 4.716561 5.542178 6.935397 33 C 4.323867 5.337405 5.630571 6.452850 7.573392 34 H 3.750335 4.902489 5.447924 6.405479 7.360612 35 H 4.860924 5.723964 6.083626 6.696557 7.774389 36 H 5.167595 6.255464 6.458298 7.348912 8.526614 37 H 4.545746 4.226139 3.947643 3.482651 4.619106 38 H 4.871582 3.883270 3.493557 2.227643 2.789959 39 H 4.464589 3.424322 2.173320 1.099863 2.155388 40 O 2.435792 3.695242 4.777210 5.995322 6.430863 41 C 3.079062 4.373140 5.245249 6.640655 7.105040 42 O 3.086296 4.208152 4.940668 6.413082 6.791064 43 C 4.415837 5.766457 6.571055 7.952591 8.523820 44 H 5.146546 6.461369 7.183058 8.632568 9.176464 45 H 4.905406 6.214052 7.184713 8.481692 8.962518 46 H 4.527082 5.912727 6.553287 7.899930 8.653835 47 H 3.364461 3.825040 5.318604 6.131516 5.957721 48 H 3.860034 3.370040 4.759110 5.013116 4.321043 49 H 4.270000 3.098209 3.651029 2.942408 2.180395 50 H 4.546453 3.303607 3.926439 3.514640 2.165522 11 12 13 14 15 11 H 0.000000 12 N 2.128541 0.000000 13 C 3.146944 1.457103 0.000000 14 C 3.886354 2.466806 1.537342 0.000000 15 H 4.598445 2.904489 2.171699 1.093945 0.000000 16 H 4.639544 3.376866 2.153969 1.097342 1.763350 17 H 4.013764 2.073152 1.096113 2.162859 2.366218 18 H 3.200229 2.142961 1.109255 2.186771 3.053369 19 C 2.485112 1.451806 2.427518 3.776172 4.148220 20 H 3.565322 2.094503 2.656903 4.024153 4.190818 21 H 2.499403 2.148717 2.782876 4.235852 4.808298 22 H 2.520801 2.097012 3.370133 4.550717 4.839252 23 C 2.816119 3.855228 4.175800 3.859552 4.650358 24 C 4.134078 4.921207 5.035688 4.343739 5.037355 25 C 5.048378 5.261131 5.033631 3.952534 4.508312 26 C 4.772965 4.351086 3.889947 2.574219 3.009231 27 H 5.369297 4.789196 4.006309 2.661730 3.144573 28 O 5.685941 4.979779 4.607516 3.152482 3.066279 29 H 5.675455 5.921769 5.501888 4.443635 5.089873 30 O 6.085358 6.278960 6.173064 4.978112 5.295687 31 C 7.298471 7.285862 6.981482 5.636201 5.846716 32 O 7.660208 7.520509 6.989007 5.612666 5.876287 33 C 8.337643 8.321589 8.147061 6.780809 6.827340 34 H 8.205167 8.020012 7.916266 6.538768 6.429265 35 H 8.445222 8.678977 8.648098 7.378403 7.498808 36 H 9.305290 9.202883 8.911834 7.488228 7.500239 37 H 4.854138 5.889587 6.089161 5.431424 6.105579 38 H 2.633444 4.213154 4.770194 4.727805 5.527834 39 H 2.418166 2.740359 2.533870 2.638581 3.681281 40 O 7.444578 6.713767 6.758346 5.494013 4.966976 41 C 8.174251 7.138885 6.958570 5.620857 4.929381 42 O 7.889510 6.587618 6.281550 4.988066 4.156894 43 C 9.575714 8.617084 8.386922 6.992885 6.337588 44 H 10.253788 9.117509 8.782244 7.397443 6.653535 45 H 9.989268 9.141872 9.062115 7.725283 7.073821 46 H 9.673153 8.854810 8.548410 7.084137 6.563689 47 H 6.850639 6.292075 6.866155 6.064505 5.537254 48 H 5.000759 4.780102 5.790023 5.511268 5.244501 49 H 2.401882 3.393375 4.550966 4.661535 5.024494 50 H 2.557297 2.582615 3.956790 4.380882 4.513367 16 17 18 19 20 16 H 0.000000 17 H 2.616032 0.000000 18 H 2.359956 1.758839 0.000000 19 C 4.566657 2.584762 2.777738 0.000000 20 H 4.754478 2.336443 3.110423 1.095696 0.000000 21 H 4.845942 3.017514 2.677814 1.108749 1.783385 22 H 5.444399 3.576328 3.786839 1.095553 1.768828 23 C 4.310642 5.262067 4.184155 4.929708 5.864931 24 C 4.619868 6.095735 5.076061 6.124162 6.991623 25 C 4.007302 5.991023 5.153165 6.618123 7.324060 26 C 2.627763 4.717076 4.186183 5.778745 6.307917 27 H 2.254290 4.729550 4.136970 6.164678 6.599399 28 O 3.339137 5.244439 5.161410 6.428048 6.826953 29 H 4.236556 6.441645 5.434990 7.236138 7.927516 30 O 5.111490 7.074233 6.441340 7.663812 8.348635 31 C 5.571173 7.794814 7.236633 8.708867 9.306349 32 O 5.312718 7.751728 7.129704 8.938347 9.478771 33 C 6.826056 8.919483 8.519497 9.742984 10.324699 34 H 6.702895 8.618732 8.422397 9.436007 9.955974 35 H 7.502314 9.489537 8.991838 10.057886 10.722667 36 H 7.414022 9.638267 9.254730 10.640146 11.178502 37 H 5.686138 7.158813 6.087088 7.020941 7.938922 38 H 5.232629 5.842624 4.700912 5.036924 6.066123 39 H 2.899354 3.603991 2.189204 3.739541 4.532966 40 O 5.966517 7.209572 7.577167 8.031237 8.332944 41 C 5.944594 7.246061 7.794526 8.448198 8.597740 42 O 5.285372 6.423147 7.153585 7.846406 7.870650 43 C 7.199413 8.678596 9.173841 9.944171 10.098750 44 H 7.530904 8.955580 9.581195 10.410134 10.460982 45 H 8.033027 9.382478 9.886122 10.436879 10.625006 46 H 7.175600 8.929870 9.234409 10.239930 10.468626 47 H 6.896574 7.278547 7.809684 7.328485 7.651114 48 H 6.539972 6.268556 6.675601 5.527884 5.992296 49 H 5.595093 5.381873 5.020886 4.074522 4.988070 50 H 5.439498 4.493683 4.648175 2.962454 3.663252 21 22 23 24 25 21 H 0.000000 22 H 1.780294 0.000000 23 C 5.027203 5.143164 0.000000 24 C 6.276088 6.373166 1.334362 0.000000 25 C 6.864288 7.021957 2.519960 1.503662 0.000000 26 C 6.148310 6.312202 2.993857 2.610470 1.573566 27 H 6.437340 6.841903 3.727720 3.349852 2.187812 28 O 6.994912 6.874879 4.084088 3.605484 2.488576 29 H 7.355891 7.735254 3.142798 2.132668 1.096371 30 O 8.029857 7.952701 3.533615 2.356705 1.443215 31 C 9.082918 9.081659 4.778654 3.585682 2.377754 32 O 9.235246 9.440460 5.200011 4.066837 2.685064 33 C 10.214847 10.009953 5.868334 4.680613 3.695215 34 H 10.013526 9.655173 5.969861 4.926596 3.970716 35 H 10.500147 10.235370 5.891225 4.667449 3.989648 36 H 11.099354 10.962891 6.815977 5.601970 4.503913 37 H 7.127253 7.178989 2.105817 1.088074 2.189888 38 H 5.019924 5.085683 1.089417 2.097254 3.496192 39 H 3.639596 4.356794 2.112478 3.030805 3.459349 40 O 8.850639 8.169631 6.109156 5.609900 4.831840 41 C 9.283316 8.706674 6.968057 6.490804 5.503677 42 O 8.696057 8.191033 6.993198 6.684922 5.685532 43 C 10.760050 10.203524 8.139192 7.488548 6.405760 44 H 11.240856 10.724003 8.949335 8.346204 7.196961 45 H 11.289957 10.591653 8.560546 7.904524 6.952522 46 H 10.976704 10.547909 7.960067 7.161661 5.984574 47 H 8.269821 7.124961 6.252472 6.174595 6.005549 48 H 6.437608 5.071952 5.205260 5.623402 5.989976 49 H 4.566446 3.681331 2.877296 3.797510 4.770963 50 H 3.758200 2.398337 4.113054 5.120496 5.806228 26 27 28 29 30 26 C 0.000000 27 H 1.090050 0.000000 28 O 1.460608 2.040155 0.000000 29 H 2.166388 2.253649 3.179750 0.000000 30 O 2.487522 3.154054 2.594916 2.050980 0.000000 31 C 3.098366 3.406100 2.900495 2.489378 1.358620 32 O 3.177167 3.076456 3.176498 2.352434 2.266956 33 C 4.347926 4.765038 3.764529 3.951904 2.353905 34 H 4.320996 4.850889 3.426262 4.455719 2.657909 35 H 4.918277 5.450980 4.494668 4.277343 2.578051 36 H 5.074092 5.304991 4.454510 4.564613 3.283767 37 H 3.567666 4.261808 4.420700 2.583005 2.557535 38 H 4.082187 4.801845 5.126723 4.042314 4.374242 39 H 3.091329 3.344778 4.373384 3.769974 4.805581 40 O 4.323004 5.001423 2.967480 5.669853 4.095949 41 C 4.721304 5.148563 3.264418 6.203041 4.905224 42 O 4.605506 4.902394 3.233249 6.354204 5.380970 43 C 5.823974 6.153040 4.381951 6.981593 5.578784 44 H 6.466086 6.663900 5.034002 7.710543 6.477456 45 H 6.511823 6.963673 5.082305 7.600875 5.992427 46 H 5.579411 5.833917 4.221703 6.436460 5.064540 47 H 5.566244 6.484355 4.594329 7.050913 5.481682 48 H 5.601124 6.598868 5.211277 7.077729 5.932974 49 H 4.743305 5.688751 5.189882 5.701373 5.272110 50 H 5.307510 6.140077 5.588054 6.736074 6.390513 31 32 33 34 35 31 C 0.000000 32 O 1.210527 0.000000 33 C 1.508659 2.426473 0.000000 34 H 2.131130 3.077855 1.095668 0.000000 35 H 2.153078 3.169251 1.094372 1.765501 0.000000 36 H 2.138111 2.589610 1.090705 1.792020 1.792435 37 H 3.728819 4.315369 4.644770 5.028614 4.392762 38 H 5.660071 6.140530 6.659083 6.779923 6.539023 39 H 5.783893 5.832696 7.083080 7.142338 7.368693 40 O 4.205038 4.950280 3.918626 2.901043 4.492530 41 C 4.745031 5.213382 4.534833 3.577344 5.316370 42 O 5.294267 5.582829 5.374519 4.519257 6.216598 43 C 5.107529 5.532197 4.535466 3.595893 5.328560 44 H 5.933839 6.196789 5.450089 4.583090 6.305798 45 H 5.606018 6.195322 4.804602 3.792834 5.422727 46 H 4.379015 4.737230 3.725333 2.920833 4.585380 47 H 6.110869 7.025807 5.882634 4.935013 6.081699 48 H 6.964243 7.836556 7.141838 6.431983 7.200183 49 H 6.577806 7.287033 7.243765 6.947661 7.188378 50 H 7.584886 8.195241 8.265446 7.817261 8.379920 36 37 38 39 40 36 H 0.000000 37 H 5.557030 0.000000 38 H 7.633984 2.421485 0.000000 39 H 7.900569 3.969215 2.680386 0.000000 40 O 4.550878 6.113799 6.934691 6.880875 0.000000 41 C 4.916288 7.095263 7.881532 7.406861 1.377536 42 O 5.757103 7.433484 7.939722 7.090391 2.278019 43 C 4.624197 7.961688 9.053798 8.695092 2.363604 44 H 5.417114 8.882192 9.898301 9.312324 3.289136 45 H 4.934596 8.284815 9.400562 9.306260 2.551471 46 H 3.650283 7.557227 8.895884 8.588339 2.717391 47 H 6.723734 6.633919 6.771491 7.178233 2.620299 48 H 8.141375 6.130611 5.424464 6.060872 4.563235 49 H 8.304592 4.292569 2.698625 3.864846 6.072160 50 H 9.282317 5.813651 4.116970 4.303701 6.326615 41 42 43 44 45 41 C 0.000000 42 O 1.203606 0.000000 43 C 1.508547 2.424222 0.000000 44 H 2.133815 2.591134 1.090491 0.000000 45 H 2.154840 3.187747 1.093818 1.794060 0.000000 46 H 2.139616 3.052811 1.095830 1.781888 1.767288 47 H 3.592521 4.014196 4.598607 5.371737 4.356912 48 H 5.541306 5.629402 6.795060 7.545351 6.730267 49 H 7.077492 7.075387 8.395621 9.208846 8.577057 50 H 7.113970 6.866907 8.548776 9.216120 8.772570 46 47 48 49 50 46 H 0.000000 47 H 5.197597 0.000000 48 H 7.280487 2.480786 0.000000 49 H 8.558996 4.993897 3.024760 0.000000 50 H 8.896996 4.992771 2.791832 1.758787 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.767657 -0.700566 1.636922 2 6 0 1.367664 -1.166392 1.295596 3 6 0 0.619895 -2.101264 2.032244 4 6 0 -0.725153 -2.334408 1.729950 5 6 0 -1.381511 -1.609510 0.728964 6 6 0 -0.642543 -0.678744 0.013232 7 6 0 0.713653 -0.529178 0.255451 8 6 0 1.253248 0.509534 -0.706746 9 6 0 2.390072 1.264583 -0.001000 10 6 0 3.376837 0.168539 0.510060 11 1 0 4.263504 0.689142 0.910553 12 7 0 3.774354 -0.729613 -0.598935 13 6 0 3.357127 -0.313176 -1.931471 14 6 0 1.830250 -0.148464 -2.001739 15 1 0 1.353822 -1.121088 -2.155799 16 1 0 1.586338 0.473175 -2.872503 17 1 0 3.670243 -1.090745 -2.637735 18 1 0 3.861828 0.617118 -2.263551 19 6 0 5.171912 -1.117389 -0.534102 20 1 0 5.371267 -1.911473 -1.262276 21 1 0 5.871206 -0.281644 -0.738654 22 1 0 5.405945 -1.512404 0.460598 23 6 0 1.882084 2.183425 1.073281 24 6 0 0.641880 2.675768 1.077151 25 6 0 -0.392556 2.422971 0.015531 26 6 0 -0.075457 1.258924 -0.994692 27 1 0 -0.137966 1.643409 -2.012765 28 8 0 -1.103270 0.224666 -0.909320 29 1 0 -0.532151 3.334975 -0.576745 30 8 0 -1.633020 2.180180 0.712074 31 6 0 -2.770278 2.414406 0.006644 32 8 0 -2.786971 2.911691 -1.096898 33 6 0 -3.975445 1.962879 0.793884 34 1 0 -3.939597 0.872967 0.900162 35 1 0 -3.960351 2.391335 1.800784 36 1 0 -4.886177 2.258739 0.271704 37 1 0 0.323658 3.360918 1.860228 38 1 0 2.577861 2.476523 1.858658 39 1 0 2.941554 1.877914 -0.728592 40 8 0 -2.759544 -1.754681 0.555219 41 6 0 -3.197080 -2.266004 -0.646744 42 8 0 -2.460839 -2.645520 -1.520004 43 6 0 -4.705062 -2.261195 -0.687773 44 1 0 -5.044397 -2.841771 -1.546233 45 1 0 -5.119883 -2.670205 0.238008 46 1 0 -5.064306 -1.230548 -0.785518 47 1 0 -1.301912 -3.055612 2.301316 48 1 0 1.080157 -2.640754 2.856237 49 1 0 2.730156 -0.121646 2.572030 50 1 0 3.434716 -1.550162 1.826193 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3098081 0.1692364 0.1371800 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2713.6643044102 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 2.94D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000273 -0.000035 -0.000192 Ang= 0.04 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) = -1244.93643974 A.U. after 10 cycles NFock= 10 Conv=0.32D-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 0.000006095 0.000009864 -0.000002630 2 6 -0.000000359 -0.000010845 0.000012394 3 6 0.000000084 -0.000010896 0.000008062 4 6 -0.000007311 -0.000005003 -0.000003447 5 6 0.000003214 -0.000009656 0.000002219 6 6 0.000001604 0.000004049 -0.000011602 7 6 0.000009044 0.000020148 -0.000001224 8 6 -0.000005906 0.000009766 0.000041389 9 6 0.000029507 -0.000042555 -0.000058088 10 6 -0.000068098 0.000003964 0.000030035 11 1 0.000011220 -0.000004190 0.000003368 12 7 -0.000002399 -0.000007385 -0.000033781 13 6 0.000032706 0.000020280 0.000005556 14 6 -0.000000731 -0.000002208 0.000000866 15 1 -0.000007127 0.000004914 0.000001931 16 1 -0.000006055 -0.000005201 -0.000001777 17 1 -0.000008685 0.000002392 0.000005523 18 1 -0.000012086 0.000004778 -0.000004872 19 6 -0.000014190 0.000015105 0.000014602 20 1 -0.000006793 0.000000517 -0.000002927 21 1 -0.000006181 0.000000475 -0.000003853 22 1 -0.000001350 -0.000005008 -0.000001823 23 6 0.000006624 0.000008050 0.000001522 24 6 0.000009451 0.000006015 -0.000005678 25 6 -0.000027335 -0.000014865 -0.000060598 26 6 0.000031293 0.000035044 0.000005496 27 1 -0.000016300 -0.000003739 -0.000008629 28 8 0.000014501 -0.000019487 -0.000009195 29 1 0.000018622 0.000001843 0.000023832 30 8 -0.000041617 0.000018244 0.000048381 31 6 0.000062703 0.000011301 -0.000058715 32 8 -0.000010118 -0.000021496 0.000043887 33 6 -0.000020253 0.000053178 -0.000015052 34 1 -0.000004587 -0.000022796 0.000013922 35 1 0.000025739 -0.000023518 0.000004958 36 1 0.000008072 -0.000002328 0.000006678 37 1 0.000011232 -0.000002291 -0.000006219 38 1 0.000014106 0.000006239 0.000008326 39 1 -0.000009976 0.000011161 0.000013252 40 8 0.000001693 -0.000014978 0.000016561 41 6 0.000020038 0.000022003 -0.000013995 42 8 -0.000031197 -0.000007164 -0.000006226 43 6 0.000023676 0.000001582 -0.000002922 44 1 -0.000003549 -0.000002722 0.000000943 45 1 -0.000007868 -0.000000699 -0.000001002 46 1 -0.000016179 -0.000013502 0.000000173 47 1 -0.000000302 -0.000005606 -0.000001354 48 1 -0.000002427 -0.000004463 0.000001098 49 1 0.000004813 -0.000003781 0.000001763 50 1 -0.000007060 -0.000004534 -0.000001124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068098 RMS 0.000018770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073917 RMS 0.000009464 Search for a local minimum. Step number 32 out of a maximum of 300 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 24 25 26 27 28 29 30 31 32 DE= -6.77D-07 DEPred=-5.87D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 3.21D-02 DXMaxT set to 4.96D-01 ITU= 0 1 1 1 1 1 0 1 0 -1 1 0 -1 1 1 1 1 0 1 0 ITU= -1 1 1 1 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00050 0.00114 0.00375 0.00402 0.00742 Eigenvalues --- 0.00823 0.00946 0.01096 0.01234 0.01288 Eigenvalues --- 0.01391 0.01572 0.01757 0.01816 0.01902 Eigenvalues --- 0.02232 0.02293 0.02577 0.02659 0.02774 Eigenvalues --- 0.02798 0.02829 0.02890 0.03053 0.03298 Eigenvalues --- 0.03689 0.03756 0.03894 0.04099 0.04241 Eigenvalues --- 0.04510 0.04643 0.04854 0.04965 0.05023 Eigenvalues --- 0.05277 0.05394 0.05645 0.05771 0.05808 Eigenvalues --- 0.06564 0.06760 0.07103 0.07127 0.07208 Eigenvalues --- 0.07317 0.07338 0.07470 0.07494 0.07542 Eigenvalues --- 0.08263 0.08509 0.08850 0.09205 0.09270 Eigenvalues --- 0.09323 0.09576 0.10309 0.10976 0.12592 Eigenvalues --- 0.14980 0.15577 0.15867 0.15918 0.15972 Eigenvalues --- 0.15995 0.15996 0.16003 0.16023 0.16049 Eigenvalues --- 0.16053 0.16079 0.16105 0.16667 0.16832 Eigenvalues --- 0.17057 0.18646 0.18909 0.20336 0.20952 Eigenvalues --- 0.22050 0.22524 0.24106 0.24285 0.24543 Eigenvalues --- 0.24872 0.24895 0.25014 0.25306 0.25566 Eigenvalues --- 0.25837 0.26443 0.26822 0.27033 0.27970 Eigenvalues --- 0.28621 0.29609 0.30114 0.30449 0.30810 Eigenvalues --- 0.30954 0.31185 0.31563 0.31774 0.31917 Eigenvalues --- 0.31964 0.31990 0.32010 0.32043 0.32056 Eigenvalues --- 0.32070 0.32095 0.32110 0.32131 0.32137 Eigenvalues --- 0.32161 0.32191 0.32199 0.32220 0.32364 Eigenvalues --- 0.32647 0.33259 0.33276 0.33366 0.33544 Eigenvalues --- 0.34511 0.35450 0.36424 0.37599 0.38944 Eigenvalues --- 0.43890 0.46170 0.46686 0.50180 0.50983 Eigenvalues --- 0.51487 0.54011 0.54233 0.55014 0.55296 Eigenvalues --- 0.57893 0.61274 0.99641 1.00523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-9.01800753D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.01848 -1.24301 0.03425 0.28049 -0.09021 Iteration 1 RMS(Cart)= 0.00250733 RMS(Int)= 0.00000611 Iteration 2 RMS(Cart)= 0.00000685 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86185 0.00001 0.00008 -0.00003 0.00005 2.86190 R2 2.92527 0.00002 -0.00012 0.00012 -0.00001 2.92526 R3 2.07954 0.00000 0.00003 -0.00002 0.00001 2.07955 R4 2.07234 0.00000 -0.00001 0.00000 -0.00001 2.07232 R5 2.65626 0.00001 -0.00012 0.00004 -0.00009 2.65617 R6 2.61553 -0.00001 0.00010 -0.00004 0.00006 2.61559 R7 2.64217 0.00000 0.00016 -0.00005 0.00012 2.64228 R8 2.05438 0.00000 -0.00001 0.00000 -0.00001 2.05437 R9 2.64444 -0.00001 -0.00011 0.00003 -0.00008 2.64436 R10 2.05211 0.00000 -0.00001 0.00000 -0.00001 2.05210 R11 2.62167 -0.00001 0.00012 -0.00003 0.00009 2.62175 R12 2.63902 0.00000 -0.00002 -0.00003 -0.00005 2.63897 R13 2.61869 -0.00002 -0.00010 -0.00002 -0.00012 2.61857 R14 2.59073 -0.00001 0.00003 0.00001 0.00004 2.59077 R15 2.86336 0.00000 -0.00004 0.00003 -0.00001 2.86335 R16 2.90339 0.00001 -0.00017 0.00009 -0.00008 2.90331 R17 2.95360 0.00000 -0.00005 0.00002 -0.00003 2.95357 R18 2.93362 -0.00002 0.00001 -0.00003 -0.00002 2.93360 R19 2.94955 -0.00004 0.00014 -0.00014 0.00000 2.94955 R20 2.83862 0.00001 -0.00012 0.00006 -0.00006 2.83856 R21 2.07844 0.00000 0.00003 0.00000 0.00003 2.07847 R22 2.08522 0.00000 0.00001 -0.00001 0.00000 2.08521 R23 2.79945 -0.00001 -0.00021 0.00005 -0.00015 2.79930 R24 2.75353 -0.00002 -0.00007 0.00002 -0.00006 2.75347 R25 2.74352 -0.00001 -0.00006 0.00001 -0.00005 2.74346 R26 2.90516 0.00000 0.00006 -0.00002 0.00004 2.90520 R27 2.07135 0.00000 0.00000 0.00000 -0.00001 2.07135 R28 2.09619 0.00001 0.00000 0.00001 0.00002 2.09621 R29 2.06726 0.00000 -0.00001 0.00000 -0.00001 2.06725 R30 2.07368 0.00000 0.00000 0.00000 0.00001 2.07368 R31 2.07057 0.00000 0.00001 -0.00001 -0.00001 2.07056 R32 2.09523 0.00000 0.00000 0.00001 0.00001 2.09524 R33 2.07029 0.00000 -0.00001 0.00001 0.00000 2.07029 R34 2.52158 0.00000 0.00003 -0.00003 0.00000 2.52158 R35 2.05870 0.00000 0.00001 -0.00001 0.00001 2.05871 R36 2.84151 0.00002 0.00008 0.00000 0.00008 2.84159 R37 2.05616 0.00000 -0.00001 0.00000 -0.00001 2.05616 R38 2.97361 -0.00001 -0.00011 0.00005 -0.00006 2.97355 R39 2.07184 -0.00002 0.00000 -0.00002 -0.00002 2.07182 R40 2.72728 0.00002 -0.00009 0.00010 0.00001 2.72729 R41 2.05990 0.00002 0.00001 0.00003 0.00004 2.05993 R42 2.76015 0.00000 -0.00009 0.00001 -0.00008 2.76007 R43 2.56742 -0.00003 -0.00003 -0.00005 -0.00008 2.56734 R44 2.28756 0.00002 -0.00001 0.00001 0.00001 2.28757 R45 2.85095 0.00000 -0.00003 0.00004 0.00002 2.85097 R46 2.07051 0.00001 0.00001 0.00002 0.00003 2.07054 R47 2.06806 -0.00001 -0.00005 -0.00001 -0.00006 2.06801 R48 2.06113 0.00000 0.00001 0.00000 0.00001 2.06114 R49 2.60316 -0.00002 -0.00011 0.00000 -0.00012 2.60305 R50 2.27449 0.00002 0.00003 0.00000 0.00004 2.27452 R51 2.85074 0.00000 0.00000 0.00000 -0.00001 2.85074 R52 2.06073 0.00000 0.00003 0.00001 0.00004 2.06077 R53 2.06702 -0.00001 -0.00010 -0.00004 -0.00015 2.06687 R54 2.07082 0.00000 0.00007 0.00003 0.00010 2.07092 A1 1.95241 0.00000 -0.00008 0.00007 -0.00001 1.95240 A2 1.89846 0.00000 0.00001 -0.00001 0.00000 1.89847 A3 1.94219 0.00000 -0.00005 0.00001 -0.00004 1.94215 A4 1.91413 0.00000 -0.00006 0.00003 -0.00003 1.91410 A5 1.89782 -0.00001 0.00022 -0.00013 0.00009 1.89792 A6 1.85630 0.00000 -0.00003 0.00002 -0.00001 1.85628 A7 2.18737 0.00001 0.00013 0.00002 0.00014 2.18752 A8 2.05396 -0.00001 -0.00011 -0.00001 -0.00012 2.05384 A9 2.03607 0.00000 0.00000 -0.00001 -0.00001 2.03606 A10 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A11 2.09676 0.00000 0.00004 0.00001 0.00005 2.09681 A12 2.08106 0.00000 -0.00004 0.00000 -0.00005 2.08102 A13 2.11705 0.00000 -0.00001 0.00001 -0.00001 2.11704 A14 2.10357 0.00000 -0.00003 0.00000 -0.00003 2.10354 A15 2.06154 0.00000 0.00005 0.00000 0.00004 2.06158 A16 2.05639 0.00000 0.00002 -0.00002 0.00000 2.05639 A17 2.09206 0.00002 -0.00011 -0.00001 -0.00012 2.09194 A18 2.13077 -0.00002 0.00009 0.00003 0.00012 2.13090 A19 2.09848 0.00001 -0.00003 0.00002 -0.00002 2.09846 A20 2.22719 -0.00001 -0.00003 0.00006 0.00003 2.22722 A21 1.95562 0.00000 0.00007 -0.00007 0.00000 1.95562 A22 2.14613 0.00000 0.00002 0.00001 0.00003 2.14616 A23 2.24535 0.00001 0.00005 0.00001 0.00005 2.24541 A24 1.88758 -0.00001 -0.00004 -0.00001 -0.00005 1.88753 A25 1.88461 0.00000 0.00013 -0.00002 0.00011 1.88472 A26 1.94874 0.00000 -0.00009 -0.00006 -0.00015 1.94859 A27 1.71520 0.00001 -0.00011 0.00009 -0.00002 1.71518 A28 1.89054 0.00000 -0.00002 0.00001 -0.00001 1.89053 A29 2.07290 0.00000 0.00011 -0.00003 0.00007 2.07298 A30 1.94498 0.00000 -0.00002 0.00001 -0.00001 1.94498 A31 1.84740 0.00000 0.00001 0.00001 0.00001 1.84741 A32 1.95940 -0.00001 0.00010 -0.00007 0.00002 1.95942 A33 1.91897 0.00000 0.00010 -0.00004 0.00006 1.91903 A34 1.99234 0.00000 0.00019 -0.00006 0.00013 1.99247 A35 1.86627 0.00000 -0.00022 0.00015 -0.00006 1.86621 A36 1.87713 0.00000 -0.00019 0.00003 -0.00016 1.87697 A37 1.96472 0.00000 -0.00004 0.00007 0.00003 1.96475 A38 1.89325 0.00000 0.00008 -0.00009 -0.00001 1.89324 A39 1.88616 -0.00001 0.00011 0.00001 0.00012 1.88628 A40 1.87081 0.00000 -0.00012 0.00005 -0.00007 1.87074 A41 1.92866 0.00001 -0.00012 0.00006 -0.00006 1.92860 A42 1.91998 0.00000 0.00010 -0.00011 -0.00001 1.91996 A43 2.02028 0.00000 0.00022 -0.00008 0.00014 2.02042 A44 1.96797 0.00000 0.00011 -0.00002 0.00008 1.96806 A45 1.97449 0.00000 0.00012 -0.00005 0.00007 1.97455 A46 1.93565 0.00001 0.00008 0.00006 0.00014 1.93579 A47 1.88043 0.00000 -0.00004 -0.00002 -0.00005 1.88038 A48 1.96404 0.00000 0.00003 0.00003 0.00005 1.96409 A49 1.90738 -0.00001 -0.00002 -0.00003 -0.00005 1.90734 A50 1.92661 0.00000 -0.00007 -0.00002 -0.00009 1.92653 A51 1.84634 0.00000 0.00000 -0.00003 -0.00002 1.84632 A52 1.95400 -0.00001 -0.00002 0.00000 -0.00001 1.95398 A53 1.90732 0.00000 0.00004 -0.00002 0.00001 1.90733 A54 1.91444 0.00001 -0.00006 0.00006 0.00000 1.91444 A55 1.92168 0.00001 0.00010 -0.00003 0.00008 1.92176 A56 1.89413 0.00000 -0.00003 0.00000 -0.00004 1.89409 A57 1.87037 0.00000 -0.00003 -0.00001 -0.00004 1.87033 A58 1.91669 0.00000 0.00005 -0.00005 0.00000 1.91669 A59 1.97966 0.00000 0.00001 0.00002 0.00004 1.97970 A60 1.92036 0.00000 -0.00001 0.00004 0.00003 1.92040 A61 1.88486 0.00000 -0.00003 -0.00001 -0.00005 1.88481 A62 1.87887 0.00000 0.00000 -0.00002 -0.00002 1.87885 A63 1.88027 0.00000 -0.00001 0.00001 -0.00001 1.88026 A64 2.14371 0.00000 0.00011 -0.00002 0.00008 2.14380 A65 2.05349 0.00001 -0.00007 0.00005 -0.00002 2.05347 A66 2.08546 -0.00001 -0.00005 -0.00003 -0.00008 2.08538 A67 2.18379 0.00000 0.00014 -0.00004 0.00011 2.18390 A68 2.10163 -0.00001 -0.00011 -0.00001 -0.00012 2.10150 A69 1.99630 0.00001 -0.00001 0.00005 0.00004 1.99635 A70 2.02528 -0.00001 -0.00007 0.00002 -0.00005 2.02523 A71 1.90620 0.00001 0.00021 0.00002 0.00023 1.90642 A72 1.85337 0.00001 -0.00014 0.00003 -0.00010 1.85327 A73 1.86941 0.00000 0.00012 -0.00012 -0.00001 1.86940 A74 1.93757 -0.00001 0.00004 0.00004 0.00008 1.93765 A75 1.86631 -0.00001 -0.00017 0.00002 -0.00016 1.86615 A76 1.99380 0.00001 0.00009 -0.00003 0.00006 1.99386 A77 1.97424 -0.00001 -0.00015 0.00001 -0.00013 1.97410 A78 1.82309 -0.00001 0.00006 -0.00011 -0.00006 1.82303 A79 1.90405 0.00000 0.00003 -0.00007 -0.00004 1.90401 A80 1.92249 0.00001 -0.00007 0.00009 0.00001 1.92251 A81 1.83796 0.00000 0.00004 0.00013 0.00017 1.83813 A82 1.84363 0.00001 -0.00010 0.00012 0.00002 1.84365 A83 2.02625 0.00007 0.00027 0.00006 0.00032 2.02658 A84 2.16000 0.00004 0.00020 -0.00009 0.00011 2.16011 A85 1.92425 0.00000 -0.00005 0.00011 0.00006 1.92431 A86 2.19892 -0.00004 -0.00015 -0.00002 -0.00016 2.19876 A87 1.89885 -0.00002 0.00010 -0.00013 -0.00003 1.89882 A88 1.93041 0.00002 0.00011 0.00008 0.00018 1.93060 A89 1.91348 0.00001 -0.00005 0.00006 0.00001 1.91349 A90 1.87523 0.00000 0.00001 -0.00005 -0.00004 1.87520 A91 1.92153 -0.00001 -0.00028 -0.00003 -0.00031 1.92122 A92 1.92389 0.00000 0.00012 0.00006 0.00017 1.92407 A93 2.04943 -0.00003 0.00008 -0.00003 0.00005 2.04947 A94 2.16014 0.00000 0.00007 -0.00002 0.00004 2.16019 A95 1.91777 0.00001 0.00010 0.00004 0.00015 1.91791 A96 2.20525 -0.00001 -0.00017 -0.00002 -0.00020 2.20505 A97 1.90792 0.00000 0.00001 -0.00004 -0.00003 1.90789 A98 1.93359 0.00001 0.00045 0.00025 0.00069 1.93428 A99 1.91042 -0.00001 -0.00044 -0.00021 -0.00065 1.90977 A100 1.92751 0.00000 0.00025 0.00013 0.00038 1.92789 A101 1.90551 -0.00001 -0.00051 -0.00023 -0.00074 1.90478 A102 1.87848 0.00001 0.00022 0.00009 0.00031 1.87880 D1 2.99371 0.00000 -0.00082 0.00022 -0.00060 2.99311 D2 -0.26743 0.00000 -0.00072 0.00025 -0.00047 -0.26790 D3 -1.17240 0.00000 -0.00095 0.00030 -0.00064 -1.17304 D4 1.84965 0.00000 -0.00084 0.00033 -0.00051 1.84913 D5 0.86697 0.00000 -0.00101 0.00033 -0.00068 0.86630 D6 -2.39417 0.00000 -0.00090 0.00036 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2.47703 D62 0.37041 0.00000 0.00053 -0.00037 0.00015 0.37056 D63 2.50412 0.00000 0.00067 -0.00042 0.00025 2.50437 D64 -1.73337 0.00000 0.00062 -0.00041 0.00021 -1.73316 D65 2.68173 0.00000 0.00064 -0.00040 0.00023 2.68196 D66 -1.46774 0.00000 0.00078 -0.00045 0.00033 -1.46741 D67 0.57795 0.00000 0.00073 -0.00044 0.00029 0.57824 D68 1.53599 0.00000 -0.00024 0.00007 -0.00017 1.53582 D69 -2.55495 0.00000 -0.00025 -0.00004 -0.00029 -2.55524 D70 -0.56557 0.00000 -0.00024 0.00005 -0.00019 -0.56575 D71 -0.48563 0.00000 -0.00037 0.00004 -0.00032 -0.48595 D72 1.70662 0.00000 -0.00038 -0.00006 -0.00044 1.70618 D73 -2.58718 -0.00001 -0.00036 0.00003 -0.00034 -2.58752 D74 -2.70098 0.00000 -0.00041 0.00005 -0.00036 -2.70134 D75 -0.50873 0.00000 -0.00042 -0.00006 -0.00048 -0.50921 D76 1.48065 -0.00001 -0.00041 0.00003 -0.00038 1.48028 D77 -1.18104 0.00000 -0.00008 0.00015 0.00007 -1.18096 D78 3.02177 0.00000 -0.00008 0.00019 0.00011 3.02189 D79 0.92965 0.00000 -0.00005 0.00026 0.00021 0.92985 D80 0.98289 0.00000 0.00017 0.00003 0.00020 0.98308 D81 -1.09749 0.00000 0.00017 0.00006 0.00024 -1.09725 D82 3.09357 0.00000 0.00019 0.00013 0.00033 3.09390 D83 3.05658 0.00000 -0.00010 0.00013 0.00003 3.05661 D84 0.97620 0.00000 -0.00009 0.00017 0.00007 0.97628 D85 -1.11592 0.00000 -0.00007 0.00024 0.00016 -1.11576 D86 -0.41884 0.00000 0.00054 -0.00035 0.00019 -0.41866 D87 2.75777 0.00000 0.00089 -0.00044 0.00045 2.75822 D88 -2.52134 0.00000 0.00032 -0.00026 0.00006 -2.52128 D89 0.65527 0.00000 0.00066 -0.00035 0.00032 0.65559 D90 1.69432 -0.00001 0.00060 -0.00043 0.00017 1.69449 D91 -1.41225 -0.00001 0.00095 -0.00052 0.00043 -1.41183 D92 2.31296 0.00000 0.00002 -0.00028 -0.00026 2.31270 D93 -1.65803 0.00000 0.00053 -0.00046 0.00007 -1.65797 D94 0.15616 -0.00001 0.00007 -0.00041 -0.00034 0.15583 D95 2.46835 -0.00001 0.00058 -0.00059 -0.00001 2.46834 D96 -1.90613 -0.00001 0.00024 -0.00044 -0.00021 -1.90634 D97 0.40606 -0.00001 0.00075 -0.00063 0.00012 0.40618 D98 -1.00327 0.00000 0.00025 0.00016 0.00041 -1.00286 D99 -3.09005 0.00000 0.00024 0.00017 0.00041 -3.08963 D100 1.16453 0.00000 0.00024 0.00020 0.00044 1.16498 D101 2.97075 0.00000 -0.00026 0.00033 0.00007 2.97082 D102 0.88397 0.00000 -0.00027 0.00034 0.00008 0.88405 D103 -1.14463 0.00000 -0.00027 0.00037 0.00010 -1.14453 D104 2.96850 0.00000 -0.00026 0.00015 -0.00011 2.96839 D105 -1.20402 0.00000 -0.00026 0.00011 -0.00015 -1.20417 D106 0.90339 0.00000 -0.00028 0.00017 -0.00011 0.90328 D107 -0.98026 0.00000 0.00029 -0.00004 0.00025 -0.98002 D108 1.13040 0.00000 0.00029 -0.00008 0.00021 1.13060 D109 -3.04538 0.00000 0.00027 -0.00002 0.00025 -3.04513 D110 0.69566 0.00000 -0.00060 0.00028 -0.00032 0.69534 D111 -1.42983 0.00000 -0.00070 0.00033 -0.00038 -1.43021 D112 2.81121 0.00000 -0.00071 0.00035 -0.00036 2.81085 D113 2.76623 0.00000 -0.00060 0.00028 -0.00033 2.76590 D114 0.64073 0.00000 -0.00071 0.00032 -0.00039 0.64034 D115 -1.40141 0.00000 -0.00071 0.00035 -0.00037 -1.40178 D116 -1.49330 0.00000 -0.00065 0.00022 -0.00043 -1.49373 D117 2.66439 0.00000 -0.00075 0.00026 -0.00049 2.66390 D118 0.62224 0.00000 -0.00075 0.00029 -0.00047 0.62178 D119 -0.03114 0.00000 0.00060 0.00008 0.00068 -0.03046 D120 -3.11134 0.00000 0.00024 -0.00007 0.00017 -3.11117 D121 3.07482 0.00000 0.00025 0.00017 0.00042 3.07524 D122 -0.00538 0.00000 -0.00012 0.00003 -0.00009 -0.00547 D123 0.23516 0.00001 -0.00162 0.00029 -0.00133 0.23383 D124 -1.87906 0.00000 -0.00189 0.00042 -0.00147 -1.88053 D125 2.39729 0.00000 -0.00171 0.00038 -0.00134 2.39595 D126 -2.96456 0.00001 -0.00128 0.00042 -0.00086 -2.96541 D127 1.20441 0.00000 -0.00155 0.00056 -0.00099 1.20342 D128 -0.80243 0.00000 -0.00138 0.00051 -0.00086 -0.80329 D129 0.03408 -0.00001 0.00137 -0.00032 0.00105 0.03513 D130 -2.19459 0.00000 0.00147 -0.00025 0.00122 -2.19337 D131 2.07927 -0.00001 0.00144 -0.00042 0.00103 2.08030 D132 2.16784 0.00001 0.00168 -0.00037 0.00131 2.16915 D133 -0.06083 0.00001 0.00179 -0.00031 0.00148 -0.05935 D134 -2.07016 0.00001 0.00176 -0.00047 0.00129 -2.06887 D135 -2.08373 0.00000 0.00156 -0.00040 0.00116 -2.08257 D136 1.97078 0.00000 0.00167 -0.00034 0.00133 1.97211 D137 -0.03855 -0.00001 0.00164 -0.00050 0.00114 -0.03741 D138 2.73114 0.00001 -0.00087 0.00033 -0.00054 2.73060 D139 -1.33620 0.00001 -0.00102 0.00040 -0.00061 -1.33682 D140 0.69731 0.00000 -0.00096 0.00028 -0.00067 0.69664 D141 0.54419 0.00001 0.00000 -0.00001 -0.00002 0.54417 D142 -1.60437 0.00000 -0.00010 0.00004 -0.00006 -1.60443 D143 2.62810 -0.00001 -0.00012 0.00001 -0.00012 2.62798 D144 -0.11530 0.00000 0.00100 -0.00013 0.00086 -0.11444 D145 3.02219 0.00000 0.00096 -0.00028 0.00069 3.02287 D146 -1.15250 -0.00002 -0.00242 -0.00093 -0.00335 -1.15585 D147 0.90333 -0.00002 -0.00228 -0.00102 -0.00330 0.90003 D148 3.02846 0.00000 -0.00210 -0.00086 -0.00296 3.02550 D149 1.98487 -0.00002 -0.00245 -0.00108 -0.00353 1.98134 D150 -2.24249 -0.00003 -0.00231 -0.00117 -0.00348 -2.24597 D151 -0.11736 0.00000 -0.00213 -0.00101 -0.00314 -0.12050 D152 0.06031 -0.00001 0.00056 0.00023 0.00079 0.06109 D153 -3.07423 0.00000 0.00121 0.00047 0.00168 -3.07255 D154 -2.94783 0.00000 0.00682 0.00364 0.01047 -2.93737 D155 -0.81981 0.00000 0.00743 0.00394 0.01137 -0.80843 D156 1.24900 0.00001 0.00770 0.00407 0.01177 1.26077 D157 0.20105 0.00001 0.00750 0.00389 0.01138 0.21243 D158 2.32907 0.00001 0.00810 0.00418 0.01229 2.34136 D159 -1.88530 0.00002 0.00837 0.00432 0.01269 -1.87262 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.019941 0.001800 NO RMS Displacement 0.002506 0.001200 NO Predicted change in Energy=-4.513847D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008037 0.250074 -0.070561 2 6 0 -0.042493 0.180720 1.441910 3 6 0 1.084657 0.182483 2.281671 4 6 0 0.939512 0.287914 3.668350 5 6 0 -0.319390 0.450995 4.257171 6 6 0 -1.427930 0.461729 3.423011 7 6 0 -1.278194 0.255688 2.060931 8 6 0 -2.654743 0.266906 1.427785 9 6 0 -2.521626 0.851819 0.013367 10 6 0 -1.407051 0.015978 -0.690404 11 1 0 -1.379126 0.333796 -1.746723 12 7 0 -1.711531 -1.431169 -0.604467 13 6 0 -3.032163 -1.771072 -0.091182 14 6 0 -3.246687 -1.174780 1.309496 15 1 0 -2.786985 -1.817246 2.066209 16 1 0 -4.324015 -1.150251 1.516691 17 1 0 -3.096847 -2.863735 -0.033208 18 1 0 -3.847639 -1.456305 -0.774109 19 6 0 -1.368879 -2.150289 -1.818188 20 1 0 -1.445206 -3.229459 -1.644678 21 1 0 -2.018214 -1.895205 -2.679950 22 1 0 -0.334027 -1.932190 -2.104107 23 6 0 -2.261832 2.331174 0.031341 24 6 0 -2.608907 3.114249 1.054498 25 6 0 -3.326623 2.652755 2.292654 26 6 0 -3.392938 1.096116 2.512866 27 1 0 -4.433344 0.798640 2.644450 28 8 0 -2.727680 0.735886 3.762233 29 1 0 -4.359567 3.019468 2.269121 30 8 0 -2.674382 3.305248 3.402484 31 6 0 -3.415295 3.446605 4.532441 32 8 0 -4.590559 3.165985 4.605851 33 6 0 -2.561785 3.988429 5.652274 34 1 0 -1.807615 3.238576 5.915841 35 1 0 -2.030200 4.889195 5.330373 36 1 0 -3.188698 4.209021 6.517124 37 1 0 -2.427096 4.186256 1.013938 38 1 0 -1.798551 2.773949 -0.849657 39 1 0 -3.451079 0.685279 -0.550654 40 8 0 -0.418601 0.707726 5.626264 41 6 0 -1.070660 -0.225896 6.401251 42 8 0 -1.499905 -1.266650 5.975464 43 6 0 -1.163888 0.263899 7.825018 44 1 0 -1.488418 -0.555164 8.467692 45 1 0 -0.201749 0.658039 8.164447 46 1 0 -1.895478 1.077744 7.883237 47 1 0 1.811509 0.290889 4.315533 48 1 0 2.082748 0.117249 1.855755 49 1 0 0.369557 1.239014 -0.371239 50 1 0 0.689570 -0.486532 -0.486908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514452 0.000000 3 C 2.594521 1.405584 0.000000 4 C 3.857296 2.435746 1.398236 0.000000 5 C 4.343567 2.841728 2.438452 1.399336 0.000000 6 C 3.777027 2.433755 2.773758 2.386459 1.387372 7 C 2.481247 1.384112 2.374269 2.739171 2.404355 8 C 3.041443 2.613710 3.836582 4.235475 3.673308 9 C 2.585976 2.938913 4.312596 5.065211 4.797956 10 C 1.547982 2.536912 3.881953 4.957726 5.084363 11 H 2.167121 3.460838 4.724519 5.890773 6.097829 12 N 2.452250 3.093790 4.330397 5.314155 5.395937 13 C 3.637417 3.885614 5.137608 5.843605 5.586135 14 C 3.797844 3.481634 4.641964 5.022741 4.461054 15 H 4.069662 3.451645 4.362906 4.570048 4.004280 16 H 4.807073 4.484251 5.622731 5.865379 5.109916 17 H 4.386109 4.557824 5.667723 6.318751 6.091721 18 H 4.260195 4.697843 6.029176 6.759775 6.434292 19 C 3.266165 4.221509 5.317001 6.432387 6.691644 20 H 4.080497 4.808737 5.784270 6.803460 7.045924 21 H 3.930896 5.020226 6.209853 7.335875 7.517600 22 H 3.000643 4.138069 5.071445 6.314430 6.793059 23 C 3.069357 3.397002 4.569447 5.258455 5.016552 24 C 4.029117 3.916908 4.872743 5.235616 4.753096 25 C 4.729765 4.197646 5.055864 5.068029 4.213137 26 C 4.341363 3.634608 4.575700 4.556145 3.592420 27 H 5.220686 4.594291 5.564135 5.493341 4.432420 28 O 4.724699 3.591983 4.127013 3.695645 2.475073 29 H 5.663874 5.232581 6.139073 6.123681 5.183862 30 O 5.339057 4.531376 5.013807 4.715424 3.797794 31 C 6.558569 5.620781 5.997501 5.448699 4.316720 32 O 7.167348 6.293429 6.819911 6.304276 5.073030 33 C 7.297106 6.210688 6.256415 5.467069 4.414531 34 H 6.928682 5.699316 5.559869 4.615661 3.568838 35 H 7.401396 6.421905 6.414831 5.723050 4.876089 36 H 8.317900 7.203029 7.239727 6.366531 5.240522 37 H 4.745684 4.681219 5.474464 5.794569 5.377096 38 H 3.191062 3.880703 4.983352 5.838643 5.802045 39 H 3.503489 3.980371 5.371012 6.102064 5.742608 40 O 5.729906 4.234148 3.704318 2.419533 1.396484 41 C 6.575718 5.081095 4.667238 3.431259 2.370584 42 O 6.409410 4.977152 4.735405 3.700027 2.701195 43 C 7.979746 6.481398 5.982582 4.658622 3.671201 44 H 8.702971 7.210675 6.740304 5.444199 4.484135 45 H 8.247382 6.741343 6.040535 4.653424 3.914526 46 H 8.216470 6.762315 6.407827 5.140649 4.003151 47 H 4.748708 3.421574 2.162559 1.085925 2.137702 48 H 2.846000 2.166090 1.087127 2.149795 3.412983 49 H 1.100448 2.139458 2.943732 4.189000 4.745293 50 H 1.096626 2.168289 2.875535 4.234195 4.939964 6 7 8 9 10 6 C 0.000000 7 C 1.385689 0.000000 8 C 2.350309 1.515219 0.000000 9 C 3.601945 2.468605 1.536366 0.000000 10 C 4.137549 2.764762 2.471118 1.560833 0.000000 11 H 5.171547 3.809792 3.421867 2.161381 1.103448 12 N 4.459156 3.183962 2.811255 2.500001 1.481327 13 C 4.461896 3.437406 2.569643 2.674161 2.488696 14 C 3.233107 2.546734 1.562961 2.512522 2.966777 15 H 2.980212 2.563890 2.183749 3.377644 3.586620 16 H 3.823590 3.398512 2.191508 3.084944 3.839276 17 H 5.078330 4.174172 3.482940 3.760105 3.402949 18 H 5.210533 4.191708 3.039867 2.775944 2.851507 19 C 5.856303 4.565579 4.246483 3.700820 2.442553 20 H 6.269501 5.089763 4.809114 4.534823 3.383040 21 H 6.568843 5.258319 4.685443 3.879886 2.825674 22 H 6.121805 4.798521 4.764032 4.125529 2.635393 23 C 3.961520 3.065032 2.523021 1.502101 2.571322 24 C 3.747055 3.309845 2.872074 2.492020 3.753455 25 C 3.111806 3.161595 2.625204 3.014389 4.419953 26 C 2.256561 2.320066 1.552392 2.658263 3.920635 27 H 3.122848 3.254269 2.219558 3.252706 4.570806 28 O 1.370979 2.286051 2.382207 3.756315 4.699820 29 H 4.058077 4.144476 3.345276 3.628382 5.147533 30 O 3.104781 3.612330 3.623720 4.186737 5.401589 31 C 3.753656 4.567002 4.508637 5.287115 6.563562 32 O 4.326007 5.090993 4.717218 5.543173 6.935964 33 C 4.323523 5.336544 5.630691 6.452690 7.572539 34 H 3.750899 4.902881 5.448954 6.406686 7.361254 35 H 4.858314 5.720503 6.081595 6.694211 7.770863 36 H 5.168756 6.255919 6.459625 7.349466 8.526684 37 H 4.546874 4.226764 3.947708 3.482607 4.619144 38 H 4.872311 3.883804 3.493575 2.227607 2.790168 39 H 4.464652 3.424376 2.173340 1.099881 2.155352 40 O 2.435895 3.695245 4.777225 5.995672 6.430851 41 C 3.077399 4.371884 5.242856 6.638662 7.103748 42 O 3.083422 4.205977 4.936277 6.409246 6.788782 43 C 4.414355 5.765226 6.568657 7.950535 8.522500 44 H 5.146507 6.461289 7.183064 8.632655 9.176249 45 H 4.901355 6.210759 7.180027 8.476998 8.959542 46 H 4.526775 5.912365 6.550329 7.897972 8.652932 47 H 3.364483 3.825014 5.318559 6.131829 5.957693 48 H 3.860028 3.370044 4.759137 5.013407 4.321097 49 H 4.269832 3.097978 3.650736 2.942241 2.180371 50 H 4.546478 3.303705 3.926594 3.514717 2.165582 11 12 13 14 15 11 H 0.000000 12 N 2.128460 0.000000 13 C 3.147033 1.457074 0.000000 14 C 3.886394 2.466920 1.537363 0.000000 15 H 4.598641 2.904853 2.171769 1.093939 0.000000 16 H 4.639466 3.376878 2.153963 1.097346 1.763324 17 H 4.013838 2.073085 1.096109 2.162840 2.366159 18 H 3.200625 2.142981 1.109264 2.186735 3.053305 19 C 2.485133 1.451778 2.427523 3.776266 4.148552 20 H 3.565329 2.094473 2.656816 4.024200 4.191110 21 H 2.499558 2.148723 2.783023 4.236017 4.808649 22 H 2.520843 2.097012 3.370128 4.550818 4.839602 23 C 2.816061 3.855166 4.175745 3.859447 4.650361 24 C 4.134020 4.921207 5.035682 4.343680 5.037352 25 C 5.048454 5.261204 5.033849 3.952595 4.508147 26 C 4.772909 4.351099 3.889986 2.574190 3.009046 27 H 5.369053 4.789131 4.006297 2.661699 3.144474 28 O 5.685849 4.979635 4.607208 3.152131 3.065697 29 H 5.676519 5.922650 5.502937 4.444221 5.089989 30 O 6.084534 6.278248 6.172742 4.977829 5.295116 31 C 7.298182 7.285829 6.982037 5.636754 5.846810 32 O 7.660927 7.521306 6.990369 5.613750 5.876670 33 C 8.336677 8.321165 8.147417 6.781411 6.827623 34 H 8.205866 8.020609 7.917097 6.539652 6.429632 35 H 8.441614 8.675879 8.646176 7.376929 7.496922 36 H 9.305004 9.203849 8.913795 7.490532 7.502527 37 H 4.853961 5.889544 6.089102 5.431370 6.105639 38 H 2.633437 4.213159 4.770147 4.727737 5.527960 39 H 2.418080 2.740123 2.533824 2.638513 3.681253 40 O 7.444687 6.713311 6.757539 5.493303 4.965754 41 C 8.172997 7.137471 6.956059 5.617957 4.926535 42 O 7.887217 6.585389 6.277456 4.983066 4.152350 43 C 9.574416 8.615649 8.384378 6.989984 6.334784 44 H 10.253608 9.117085 8.781567 7.396973 6.652677 45 H 9.986123 9.139918 9.059098 7.721478 7.070996 46 H 9.672446 8.852661 8.543955 7.079103 6.558473 47 H 6.850762 6.291558 6.865274 6.063810 5.536229 48 H 5.000931 4.779838 5.789529 5.510954 5.244127 49 H 2.401930 3.393406 4.550907 4.661383 5.024504 50 H 2.557259 2.582914 3.957011 4.381195 4.513938 16 17 18 19 20 16 H 0.000000 17 H 2.616134 0.000000 18 H 2.359739 1.758829 0.000000 19 C 4.566653 2.584768 2.777763 0.000000 20 H 4.754462 2.336344 3.110249 1.095692 0.000000 21 H 4.845975 3.017737 2.677995 1.108755 1.783356 22 H 5.444411 3.576250 3.786929 1.095552 1.768813 23 C 4.310358 5.261985 4.184319 4.929668 5.864858 24 C 4.619652 6.095694 5.076241 6.124161 6.991594 25 C 4.007463 5.991168 5.153723 6.618233 7.324122 26 C 2.627819 4.717052 4.186383 5.778752 6.307886 27 H 2.254322 4.729595 4.136952 6.164598 6.599331 28 O 3.338901 5.243942 5.161241 6.427865 6.826668 29 H 4.237213 6.442613 5.436531 7.237174 7.928456 30 O 5.111651 7.073812 6.441495 7.663070 8.347882 31 C 5.572396 7.795315 7.237742 8.708818 9.306335 32 O 5.314494 7.753036 7.131723 8.939254 9.479666 33 C 6.827484 8.919818 8.520384 9.742416 10.324252 34 H 6.704222 8.619252 8.423719 9.436501 9.956318 35 H 7.502044 9.487553 8.990726 10.054531 10.719426 36 H 7.417215 9.640497 9.257008 10.640958 11.179704 37 H 5.685892 7.158732 6.087162 7.020866 7.938840 38 H 5.232296 5.842571 4.701012 5.036942 6.066121 39 H 2.899156 3.603988 2.189423 3.739337 4.532724 40 O 5.965980 7.208187 7.576681 8.030637 8.331983 41 C 5.941184 7.243334 7.791746 8.446975 8.596432 42 O 5.279186 6.419116 7.148745 7.844680 7.869065 43 C 7.195917 8.675837 9.170966 9.942925 10.097418 44 H 7.530681 8.954432 9.580650 10.409517 10.460103 45 H 8.028427 9.380087 9.882345 10.435607 10.624395 46 H 7.169007 8.924609 9.229408 10.237927 10.465941 47 H 6.896017 7.277029 7.809167 7.327806 7.650043 48 H 6.539735 6.267587 6.675459 5.527505 5.991657 49 H 5.594863 5.381707 5.021135 4.074702 4.988213 50 H 5.439758 4.493760 4.648570 2.962702 3.663516 21 22 23 24 25 21 H 0.000000 22 H 1.780294 0.000000 23 C 5.027198 5.143233 0.000000 24 C 6.276117 6.373258 1.334360 0.000000 25 C 6.864595 7.022027 2.520066 1.503703 0.000000 26 C 6.148430 6.312211 2.993782 2.610441 1.573536 27 H 6.437304 6.841829 3.727260 3.349413 2.187770 28 O 6.994834 6.874747 4.084301 3.605905 2.488530 29 H 7.357258 7.736214 3.143549 2.132862 1.096360 30 O 8.029401 7.951765 3.533218 2.356652 1.443222 31 C 9.083245 9.081267 4.778552 3.585639 2.377962 32 O 9.236639 9.441027 5.200579 4.067153 2.685484 33 C 10.214625 10.008900 5.867824 4.680380 3.695409 34 H 10.014373 9.655457 5.971351 4.928507 3.972160 35 H 10.497309 10.231314 5.888706 4.665666 3.988748 36 H 11.100350 10.963086 6.815481 5.601337 4.504124 37 H 7.127142 7.179034 2.105739 1.088071 2.189952 38 H 5.019882 5.085884 1.089420 2.097209 3.496257 39 H 3.639491 4.356647 2.112344 3.030786 3.459892 40 O 8.850265 8.169146 6.110339 5.611581 4.832461 41 C 9.281845 8.706042 6.966581 6.489264 5.500597 42 O 8.693671 8.190341 6.989812 6.681173 5.679940 43 C 10.758529 10.202892 8.137599 7.486823 6.402430 44 H 11.240387 10.723421 8.949924 8.347187 7.197279 45 H 11.288027 10.591033 8.555159 7.898022 6.944183 46 H 10.974261 10.547268 7.959747 7.161565 5.981927 47 H 8.269375 7.124407 6.253733 6.176228 6.005901 48 H 6.437428 5.071638 5.206278 5.624558 5.990072 49 H 4.566719 3.681630 2.877342 3.797431 4.770403 50 H 3.758441 2.398543 4.113249 5.120694 5.806108 26 27 28 29 30 26 C 0.000000 27 H 1.090070 0.000000 28 O 1.460566 2.040262 0.000000 29 H 2.166349 2.253530 3.179181 0.000000 30 O 2.487571 3.154624 2.594972 2.050861 0.000000 31 C 3.099029 3.407734 2.900694 2.489320 1.358578 32 O 3.177931 3.078333 3.176065 2.352687 2.266985 33 C 4.348813 4.767022 3.765476 3.951788 2.353926 34 H 4.322456 4.852808 3.427536 4.456348 2.659454 35 H 4.917606 5.451782 4.493942 4.277043 2.576939 36 H 5.076020 5.308244 4.456975 4.564154 3.283643 37 H 3.567716 4.261402 4.421372 2.582890 2.557827 38 H 4.082126 4.801330 5.127037 4.043001 4.373793 39 H 3.091492 3.344606 4.373427 3.771594 4.805705 40 O 4.323283 5.001764 2.967701 5.669725 4.096446 41 C 4.718075 5.144985 3.261158 6.198694 4.902398 42 O 4.599546 4.895523 3.227379 6.347083 5.376046 43 C 5.820671 6.149275 4.378863 6.976641 5.575859 44 H 6.466365 6.664497 5.034275 7.709979 6.478088 45 H 6.505073 6.956762 5.076009 7.590696 5.983136 46 H 5.575268 5.827826 4.218068 6.431200 5.064150 47 H 5.566351 6.484483 4.594388 7.050896 5.481172 48 H 5.601170 6.598924 5.211294 7.077936 5.931779 49 H 4.742874 5.688249 5.189568 5.701415 5.270283 50 H 5.307568 6.140140 5.588121 6.736580 6.389143 31 32 33 34 35 31 C 0.000000 32 O 1.210530 0.000000 33 C 1.508668 2.426384 0.000000 34 H 2.131128 3.076706 1.095682 0.000000 35 H 2.153196 3.170146 1.094342 1.765464 0.000000 36 H 2.138129 2.589615 1.090709 1.791841 1.792522 37 H 3.728737 4.315480 4.644506 5.030955 4.391271 38 H 5.659797 6.140975 6.658273 6.781440 6.536107 39 H 5.784812 5.834541 7.083640 7.143939 7.367380 40 O 4.204531 4.948688 3.918792 2.901451 4.491045 41 C 4.740994 5.207495 4.532655 3.575093 5.313347 42 O 5.288270 5.574606 5.371024 4.516115 6.212229 43 C 5.102893 5.525144 4.532886 3.592776 5.326079 44 H 5.934072 6.195485 5.451874 4.583262 6.306928 45 H 5.594143 6.181832 4.792940 3.780767 5.410905 46 H 4.375978 4.729214 3.727365 2.923621 4.589382 47 H 6.109424 7.024026 5.880849 4.934360 6.077257 48 H 6.962595 7.835231 7.139417 6.431322 7.194496 49 H 6.576065 7.286111 7.241185 6.947353 7.182690 50 H 7.583755 8.194928 8.263543 7.817132 8.374744 36 37 38 39 40 36 H 0.000000 37 H 5.555683 0.000000 38 H 7.632916 2.421294 0.000000 39 H 7.901841 3.969046 2.680073 0.000000 40 O 4.552597 6.116190 6.936216 6.881188 0.000000 41 C 4.916097 7.094374 7.880645 7.404432 1.377474 42 O 5.755727 7.430384 7.937122 7.085713 2.278007 43 C 4.623249 7.960615 9.052797 8.692565 2.363674 44 H 5.421543 8.883728 9.899099 9.312427 3.288330 45 H 4.923922 8.278301 9.395793 9.301176 2.547915 46 H 3.652886 7.558620 8.896625 8.585129 2.722500 47 H 6.723157 6.636278 6.773279 7.178450 2.620145 48 H 8.139970 6.132224 5.426029 6.061081 4.563129 49 H 8.302510 4.292578 2.699185 3.864722 6.072356 50 H 9.281468 5.813871 4.117410 4.303740 6.326544 41 42 43 44 45 41 C 0.000000 42 O 1.203625 0.000000 43 C 1.508544 2.424116 0.000000 44 H 2.133804 2.591823 1.090511 0.000000 45 H 2.155275 3.190812 1.093741 1.794251 0.000000 46 H 2.139179 3.048321 1.095882 1.781481 1.767470 47 H 3.595022 4.018303 4.601109 5.370824 4.359146 48 H 5.542857 5.632281 6.796635 7.544738 6.731343 49 H 7.077204 7.074877 8.395293 9.208575 8.574489 50 H 7.114286 6.867651 8.549068 9.215921 8.772140 46 47 48 49 50 46 H 0.000000 47 H 5.204749 0.000000 48 H 7.285559 2.480772 0.000000 49 H 8.561120 4.994397 3.025373 0.000000 50 H 8.898807 4.992651 2.791696 1.758777 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.767946 -0.698052 1.637568 2 6 0 1.368197 -1.165023 1.296680 3 6 0 0.621005 -2.099893 2.033829 4 6 0 -0.723891 -2.334203 1.731475 5 6 0 -1.380600 -1.610416 0.729973 6 6 0 -0.642196 -0.679447 0.013833 7 6 0 0.713821 -0.528870 0.256071 8 6 0 1.252880 0.509202 -0.707105 9 6 0 2.389596 1.265284 -0.002381 10 6 0 3.376726 0.170059 0.509730 11 1 0 4.263235 0.691406 0.909601 12 7 0 3.774454 -0.728944 -0.598392 13 6 0 3.356757 -0.314275 -1.931300 14 6 0 1.829819 -0.149915 -2.001537 15 1 0 1.353486 -1.122724 -2.154675 16 1 0 1.585724 0.470888 -2.872851 17 1 0 3.669845 -1.092696 -2.636632 18 1 0 3.861165 0.615693 -2.264765 19 6 0 5.172100 -1.116268 -0.533371 20 1 0 5.371557 -1.911034 -1.260767 21 1 0 5.871173 -0.280571 -0.738909 22 1 0 5.406419 -1.510218 0.461683 23 6 0 1.881569 2.185357 1.070784 24 6 0 0.641251 2.677409 1.074353 25 6 0 -0.393800 2.422429 0.013797 26 6 0 -0.076163 1.257786 -0.995524 27 1 0 -0.138716 1.641553 -2.013887 28 8 0 -1.103422 0.223104 -0.909344 29 1 0 -0.535179 3.333626 -0.579278 30 8 0 -1.633350 2.178914 0.711726 31 6 0 -2.771730 2.411667 0.007700 32 8 0 -2.790432 2.907575 -1.096432 33 6 0 -3.975545 1.960275 0.797101 34 1 0 -3.940680 0.870139 0.901543 35 1 0 -3.957749 2.387037 1.804643 36 1 0 -4.887186 2.257669 0.277376 37 1 0 0.323244 3.363594 1.856607 38 1 0 2.577501 2.479858 1.855504 39 1 0 2.940885 1.877957 -0.730702 40 8 0 -2.758454 -1.756922 0.556130 41 6 0 -3.195669 -2.264673 -0.647393 42 8 0 -2.459233 -2.640891 -1.521942 43 6 0 -4.703630 -2.259718 -0.689038 44 1 0 -5.042787 -2.846666 -1.543250 45 1 0 -5.119609 -2.660620 0.239675 46 1 0 -5.061830 -1.229572 -0.796043 47 1 0 -1.300154 -3.055547 2.303153 48 1 0 1.081498 -2.638572 2.858218 49 1 0 2.730069 -0.118024 2.571977 50 1 0 3.435383 -1.547095 1.827943 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3099878 0.1692313 0.1372328 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2713.8454429019 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 2.94D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000130 -0.000037 -0.000157 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) = -1244.93644034 A.U. after 8 cycles NFock= 8 Conv=0.45D-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 0.000016923 0.000011118 0.000018738 2 6 -0.000040507 -0.000009474 -0.000005811 3 6 0.000009644 -0.000005805 0.000048723 4 6 0.000011514 -0.000010750 -0.000044275 5 6 -0.000036457 -0.000001324 -0.000001649 6 6 -0.000006058 0.000009345 0.000023299 7 6 0.000027942 0.000012529 -0.000036193 8 6 0.000002965 0.000010612 0.000048133 9 6 0.000020076 -0.000042916 -0.000066960 10 6 -0.000077677 0.000039577 0.000017195 11 1 0.000016593 -0.000002596 0.000000774 12 7 0.000015628 -0.000026714 -0.000014761 13 6 0.000013512 0.000011142 0.000009059 14 6 -0.000003808 -0.000002204 -0.000005558 15 1 -0.000003816 0.000002818 0.000002029 16 1 -0.000005045 -0.000004960 -0.000003108 17 1 -0.000012402 -0.000001666 0.000003972 18 1 -0.000006106 0.000006670 -0.000008214 19 6 -0.000017320 0.000006287 0.000005028 20 1 -0.000005497 -0.000003286 -0.000002217 21 1 -0.000005929 0.000004218 -0.000001429 22 1 -0.000001128 -0.000001922 -0.000000519 23 6 0.000007095 0.000015600 -0.000003750 24 6 0.000008994 0.000003085 0.000014668 25 6 -0.000039443 -0.000009901 -0.000047886 26 6 0.000025448 0.000023886 -0.000015003 27 1 -0.000003868 -0.000004799 0.000006549 28 8 0.000025048 -0.000025856 0.000004610 29 1 0.000014486 0.000006606 0.000005020 30 8 0.000006858 0.000038758 0.000042928 31 6 0.000035100 -0.000001368 -0.000042548 32 8 -0.000011228 -0.000014744 0.000017498 33 6 -0.000010227 0.000036789 -0.000001969 34 1 0.000000107 -0.000025072 0.000000778 35 1 0.000023351 -0.000014758 0.000003182 36 1 0.000004153 0.000001652 0.000001979 37 1 0.000007311 0.000001179 0.000002085 38 1 0.000011649 0.000004908 0.000006039 39 1 -0.000005026 0.000005573 0.000022176 40 8 0.000012022 0.000008452 -0.000004178 41 6 -0.000010478 -0.000012587 0.000005369 42 8 -0.000007107 -0.000000188 0.000000943 43 6 0.000009879 -0.000000197 -0.000002463 44 1 -0.000002263 -0.000004803 0.000002211 45 1 -0.000000892 -0.000003028 0.000000410 46 1 -0.000008656 -0.000007289 0.000000739 47 1 0.000000467 -0.000003634 0.000002728 48 1 -0.000000769 -0.000005721 -0.000001878 49 1 0.000004316 -0.000003726 0.000001063 50 1 -0.000009372 -0.000009515 -0.000007556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077677 RMS 0.000018432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041498 RMS 0.000007710 Search for a local minimum. Step number 33 out of a maximum of 300 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 24 25 26 27 28 29 30 31 32 33 DE= -6.03D-07 DEPred=-4.51D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 3.10D-02 DXMaxT set to 4.96D-01 ITU= 0 0 1 1 1 1 1 0 1 0 -1 1 0 -1 1 1 1 1 0 1 ITU= 0 -1 1 1 1 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00044 0.00112 0.00247 0.00391 0.00742 Eigenvalues --- 0.00862 0.00946 0.01098 0.01233 0.01284 Eigenvalues --- 0.01354 0.01568 0.01776 0.01805 0.01898 Eigenvalues --- 0.02239 0.02291 0.02578 0.02659 0.02772 Eigenvalues --- 0.02798 0.02830 0.02904 0.03053 0.03515 Eigenvalues --- 0.03688 0.03735 0.03894 0.04174 0.04245 Eigenvalues --- 0.04510 0.04648 0.04861 0.04961 0.05017 Eigenvalues --- 0.05281 0.05463 0.05646 0.05769 0.05851 Eigenvalues --- 0.06592 0.06719 0.07095 0.07125 0.07191 Eigenvalues --- 0.07263 0.07332 0.07456 0.07508 0.07541 Eigenvalues --- 0.08265 0.08512 0.08850 0.09208 0.09293 Eigenvalues --- 0.09325 0.09615 0.10341 0.10974 0.12589 Eigenvalues --- 0.14975 0.15551 0.15871 0.15916 0.15979 Eigenvalues --- 0.15995 0.15999 0.16012 0.16023 0.16049 Eigenvalues --- 0.16062 0.16086 0.16094 0.16659 0.16854 Eigenvalues --- 0.17045 0.18704 0.18914 0.20387 0.20974 Eigenvalues --- 0.22074 0.22524 0.24111 0.24267 0.24461 Eigenvalues --- 0.24844 0.24897 0.25179 0.25387 0.25580 Eigenvalues --- 0.26027 0.26323 0.26848 0.26996 0.27982 Eigenvalues --- 0.28673 0.29586 0.30134 0.30603 0.30827 Eigenvalues --- 0.30958 0.31198 0.31747 0.31775 0.31918 Eigenvalues --- 0.31956 0.31994 0.32033 0.32051 0.32062 Eigenvalues --- 0.32070 0.32095 0.32112 0.32131 0.32139 Eigenvalues --- 0.32161 0.32182 0.32200 0.32217 0.32318 Eigenvalues --- 0.32661 0.33260 0.33277 0.33367 0.33544 Eigenvalues --- 0.34772 0.36081 0.36671 0.37566 0.39066 Eigenvalues --- 0.43702 0.46006 0.46649 0.50265 0.51147 Eigenvalues --- 0.51977 0.54029 0.54460 0.55097 0.55551 Eigenvalues --- 0.58004 0.61192 0.99632 1.00450 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-4.44182171D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.17109 -1.72544 0.34495 0.29097 -0.08157 Iteration 1 RMS(Cart)= 0.00163953 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86190 0.00000 0.00002 -0.00001 0.00001 2.86191 R2 2.92526 0.00002 0.00012 0.00001 0.00013 2.92539 R3 2.07955 0.00000 -0.00001 0.00001 0.00000 2.07955 R4 2.07232 0.00000 0.00000 0.00000 0.00000 2.07232 R5 2.65617 0.00002 0.00000 0.00002 0.00002 2.65619 R6 2.61559 -0.00003 -0.00002 -0.00003 -0.00006 2.61554 R7 2.64228 -0.00003 0.00002 -0.00003 -0.00002 2.64227 R8 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 R9 2.64436 0.00001 0.00000 0.00002 0.00001 2.64438 R10 2.05210 0.00000 0.00000 0.00000 0.00000 2.05210 R11 2.62175 -0.00003 0.00001 -0.00004 -0.00003 2.62172 R12 2.63897 0.00000 -0.00003 0.00004 0.00001 2.63898 R13 2.61857 0.00001 -0.00007 0.00005 -0.00002 2.61856 R14 2.59077 -0.00003 0.00001 -0.00003 -0.00003 2.59075 R15 2.86335 -0.00001 -0.00003 -0.00007 -0.00010 2.86325 R16 2.90331 0.00001 0.00006 0.00001 0.00007 2.90338 R17 2.95357 0.00001 0.00002 0.00001 0.00003 2.95360 R18 2.93360 -0.00002 -0.00006 -0.00002 -0.00009 2.93351 R19 2.94955 -0.00004 -0.00019 -0.00002 -0.00021 2.94934 R20 2.83856 0.00002 0.00006 0.00001 0.00006 2.83862 R21 2.07847 -0.00001 0.00001 -0.00002 -0.00001 2.07846 R22 2.08521 0.00000 -0.00001 0.00000 -0.00002 2.08520 R23 2.79930 0.00002 -0.00004 0.00004 0.00001 2.79931 R24 2.75347 -0.00001 -0.00004 0.00000 -0.00004 2.75343 R25 2.74346 -0.00001 -0.00004 -0.00001 -0.00005 2.74341 R26 2.90520 0.00000 -0.00001 -0.00001 -0.00002 2.90518 R27 2.07135 0.00001 0.00000 0.00001 0.00002 2.07136 R28 2.09621 0.00001 0.00003 0.00000 0.00003 2.09624 R29 2.06725 0.00000 0.00000 0.00000 0.00000 2.06724 R30 2.07368 0.00000 0.00001 -0.00001 0.00000 2.07368 R31 2.07056 0.00000 0.00000 0.00001 0.00001 2.07057 R32 2.09524 0.00000 0.00001 0.00000 0.00001 2.09525 R33 2.07029 0.00000 0.00001 -0.00001 0.00001 2.07030 R34 2.52158 0.00000 -0.00001 0.00002 0.00001 2.52159 R35 2.05871 0.00000 0.00000 0.00000 0.00000 2.05871 R36 2.84159 -0.00001 0.00004 -0.00005 -0.00001 2.84157 R37 2.05616 0.00000 0.00000 -0.00001 -0.00001 2.05615 R38 2.97355 0.00000 0.00000 -0.00002 -0.00002 2.97354 R39 2.07182 -0.00001 -0.00004 0.00001 -0.00003 2.07179 R40 2.72729 0.00002 0.00009 0.00003 0.00012 2.72741 R41 2.05993 0.00001 0.00005 -0.00004 0.00001 2.05994 R42 2.76007 0.00001 -0.00001 0.00003 0.00002 2.76009 R43 2.56734 -0.00003 -0.00013 0.00000 -0.00012 2.56722 R44 2.28757 0.00002 0.00003 0.00001 0.00004 2.28761 R45 2.85097 0.00000 0.00003 -0.00005 -0.00003 2.85094 R46 2.07054 0.00001 0.00006 0.00001 0.00007 2.07061 R47 2.06801 0.00000 -0.00006 -0.00001 -0.00007 2.06794 R48 2.06114 0.00000 0.00000 0.00000 0.00000 2.06115 R49 2.60305 0.00002 -0.00005 0.00006 0.00001 2.60306 R50 2.27452 0.00000 0.00002 -0.00001 0.00001 2.27454 R51 2.85074 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-2.06854 D135 -2.08257 0.00000 -0.00007 0.00025 0.00018 -2.08240 D136 1.97211 0.00000 0.00009 0.00014 0.00024 1.97234 D137 -0.03741 0.00000 -0.00008 0.00033 0.00026 -0.03715 D138 2.73060 0.00000 0.00056 -0.00002 0.00053 2.73113 D139 -1.33682 0.00000 0.00049 -0.00013 0.00035 -1.33647 D140 0.69664 0.00000 0.00040 0.00000 0.00040 0.69704 D141 0.54417 0.00001 -0.00009 0.00002 -0.00007 0.54411 D142 -1.60443 0.00000 -0.00014 -0.00002 -0.00016 -1.60459 D143 2.62798 0.00000 -0.00021 0.00003 -0.00018 2.62780 D144 -0.11444 -0.00001 0.00011 -0.00020 -0.00009 -0.11453 D145 3.02287 -0.00002 -0.00033 -0.00027 -0.00060 3.02227 D146 -1.15585 -0.00001 -0.00410 -0.00101 -0.00511 -1.16096 D147 0.90003 -0.00001 -0.00420 -0.00103 -0.00523 0.89480 D148 3.02550 0.00000 -0.00366 -0.00093 -0.00459 3.02090 D149 1.98134 -0.00002 -0.00455 -0.00109 -0.00564 1.97570 D150 -2.24597 -0.00002 -0.00465 -0.00110 -0.00575 -2.25172 D151 -0.12050 -0.00001 -0.00411 -0.00101 -0.00512 -0.12562 D152 0.06109 0.00000 0.00019 0.00003 0.00021 0.06130 D153 -3.07255 0.00000 0.00053 0.00018 0.00071 -3.07184 D154 -2.93737 0.00000 0.00453 0.00204 0.00658 -2.93079 D155 -0.80843 0.00000 0.00488 0.00221 0.00709 -0.80135 D156 1.26077 0.00001 0.00510 0.00228 0.00738 1.26816 D157 0.21243 0.00000 0.00489 0.00221 0.00709 0.21952 D158 2.34136 0.00000 0.00523 0.00237 0.00760 2.34897 D159 -1.87262 0.00001 0.00545 0.00245 0.00790 -1.86472 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.012328 0.001800 NO RMS Displacement 0.001639 0.001200 NO Predicted change in Energy=-1.582013D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007976 0.250235 -0.070602 2 6 0 -0.042203 0.181106 1.441890 3 6 0 1.084983 0.182787 2.281623 4 6 0 0.939888 0.288162 3.668304 5 6 0 -0.318981 0.451262 4.257209 6 6 0 -1.427516 0.462270 3.423073 7 6 0 -1.277820 0.256296 2.060987 8 6 0 -2.654406 0.267092 1.428039 9 6 0 -2.521645 0.851715 0.013430 10 6 0 -1.407103 0.016019 -0.690321 11 1 0 -1.379103 0.333825 -1.746633 12 7 0 -1.711396 -1.431177 -0.604497 13 6 0 -3.031664 -1.771285 -0.090473 14 6 0 -3.245837 -1.174859 1.310193 15 1 0 -2.785604 -1.817007 2.066851 16 1 0 -4.323102 -1.150804 1.517773 17 1 0 -3.096117 -2.863958 -0.032258 18 1 0 -3.847539 -1.456825 -0.773093 19 6 0 -1.369527 -2.150026 -1.818568 20 1 0 -1.445795 -3.229241 -1.645277 21 1 0 -2.019382 -1.894725 -2.679881 22 1 0 -0.334835 -1.931923 -2.105073 23 6 0 -2.262078 2.331145 0.031214 24 6 0 -2.609352 3.114322 1.054233 25 6 0 -3.326853 2.652895 2.292529 26 6 0 -3.392666 1.096283 2.513022 27 1 0 -4.432973 0.798503 2.644748 28 8 0 -2.727250 0.736313 3.762393 29 1 0 -4.359852 3.019430 2.269324 30 8 0 -2.674407 3.305737 3.402115 31 6 0 -3.414779 3.446693 4.532396 32 8 0 -4.589906 3.165589 4.606532 33 6 0 -2.560799 3.988149 5.652030 34 1 0 -1.809969 3.235839 5.918269 35 1 0 -2.025135 4.886009 5.328895 36 1 0 -3.187961 4.212836 6.515647 37 1 0 -2.427715 4.186347 1.013473 38 1 0 -1.798743 2.773908 -0.849762 39 1 0 -3.451255 0.684980 -0.550265 40 8 0 -0.418130 0.707488 5.626407 41 6 0 -1.071336 -0.225836 6.400799 42 8 0 -1.501436 -1.266020 5.974462 43 6 0 -1.165285 0.263622 7.824633 44 1 0 -1.484351 -0.557179 8.467857 45 1 0 -0.205234 0.663706 8.162867 46 1 0 -1.902002 1.072822 7.883542 47 1 0 1.811911 0.290969 4.315453 48 1 0 2.083054 0.117457 1.855682 49 1 0 0.369630 1.239103 -0.371505 50 1 0 0.689474 -0.486500 -0.486979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514458 0.000000 3 C 2.594624 1.405597 0.000000 4 C 3.857370 2.435751 1.398228 0.000000 5 C 4.343626 2.841763 2.438470 1.399343 0.000000 6 C 3.777012 2.433769 2.773746 2.386431 1.387355 7 C 2.481172 1.384083 2.374220 2.739107 2.404324 8 C 3.041349 2.613655 3.836501 4.235349 3.673191 9 C 2.585995 2.939021 4.312763 5.065363 4.798099 10 C 1.548052 2.537031 3.882106 4.957826 5.084437 11 H 2.167038 3.460823 4.724550 5.890784 6.097849 12 N 2.452311 3.094084 4.330623 5.314344 5.396164 13 C 3.637256 3.885466 5.137316 5.843197 5.585760 14 C 3.797530 3.481272 4.641430 5.022092 4.460456 15 H 4.069080 3.450983 4.361966 4.568991 4.003367 16 H 4.806886 4.483953 5.622215 5.864679 5.109218 17 H 4.385919 4.557622 5.667301 6.318177 6.091199 18 H 4.260258 4.697824 6.029045 6.759471 6.433930 19 C 3.266566 4.222149 5.317725 6.433033 6.692190 20 H 4.080891 4.809483 5.785093 6.804244 7.046641 21 H 3.931277 5.020687 6.210447 7.336329 7.517861 22 H 3.001287 4.139018 5.072572 6.315503 6.794002 23 C 3.069451 3.397135 4.569748 5.258782 5.016834 24 C 4.029319 3.917179 4.873243 5.236187 4.753603 25 C 4.729917 4.197887 5.056268 5.068510 4.213603 26 C 4.341318 3.634622 4.575736 4.556178 3.592462 27 H 5.220567 4.594226 5.564063 5.493246 4.432329 28 O 4.724677 3.592000 4.127007 3.695618 2.475046 29 H 5.664144 5.232860 6.139456 6.124068 5.184188 30 O 5.339074 4.531479 5.014113 4.715903 3.798321 31 C 6.558296 5.620459 5.997243 5.448495 4.316515 32 O 7.167214 6.293147 6.819580 6.303846 5.072513 33 C 7.296399 6.209846 6.255569 5.466249 4.413710 34 H 6.930195 5.700383 5.561211 4.616585 3.568758 35 H 7.396885 6.416927 6.409290 5.717440 4.870981 36 H 8.318245 7.203725 7.240601 6.367854 5.242235 37 H 4.745876 4.681471 5.475011 5.795233 5.377680 38 H 3.191060 3.880687 4.983509 5.838832 5.802201 39 H 3.503605 3.980478 5.371149 6.102124 5.742610 40 O 5.730029 4.234216 3.704354 2.419549 1.396490 41 C 6.575440 5.080895 4.667365 3.431580 2.370544 42 O 6.408764 4.976721 4.735574 3.700528 2.701151 43 C 7.979617 6.481322 5.982909 4.659123 3.671233 44 H 8.702695 7.210345 6.739326 5.443092 4.483815 45 H 8.246205 6.740254 6.040280 4.653325 3.913085 46 H 8.217810 6.763793 6.410596 5.143954 4.005319 47 H 4.748803 3.421575 2.162543 1.085926 2.137706 48 H 2.846157 2.166101 1.087125 2.149783 3.412995 49 H 1.100449 2.139478 2.943913 4.189217 4.745511 50 H 1.096624 2.168313 2.875679 4.234287 4.940010 6 7 8 9 10 6 C 0.000000 7 C 1.385681 0.000000 8 C 2.350216 1.515167 0.000000 9 C 3.602007 2.468626 1.536401 0.000000 10 C 4.137580 2.764804 2.471083 1.560723 0.000000 11 H 5.171528 3.809755 3.421899 2.161350 1.103439 12 N 4.459490 3.184393 2.811510 2.499986 1.481330 13 C 4.461734 3.437417 2.569666 2.674144 2.488669 14 C 3.232762 2.546564 1.562979 2.512578 2.966680 15 H 2.979739 2.563598 2.183750 3.377616 3.586398 16 H 3.823165 3.398346 2.191581 3.085186 3.839297 17 H 5.078124 4.174190 3.482966 3.760097 3.402953 18 H 5.210302 4.191688 3.039809 2.775963 2.851640 19 C 5.856812 4.566151 4.246625 3.700545 2.442561 20 H 6.270228 5.090537 4.809403 4.534640 3.383068 21 H 6.569001 5.258577 4.685266 3.879320 2.825629 22 H 6.122623 4.799331 4.764343 4.125389 2.635482 23 C 3.961552 3.064922 2.522966 1.502134 2.571265 24 C 3.747202 3.309811 2.872016 2.492059 3.753445 25 C 3.111984 3.161619 2.625182 3.014449 4.419949 26 C 2.256542 2.320019 1.552345 2.658280 3.920566 27 H 3.122758 3.254191 2.219477 3.252667 4.570651 28 O 1.370965 2.286054 2.382159 3.756370 4.699816 29 H 4.058177 4.144543 3.345395 3.628644 5.147689 30 O 3.104912 3.612225 3.623636 4.186735 5.401512 31 C 3.753211 4.566518 4.508332 5.287027 6.563311 32 O 4.325415 5.090550 4.717018 5.543312 6.935898 33 C 4.322546 5.335574 5.630020 6.452330 7.571938 34 H 3.750328 4.903008 5.448734 6.407625 7.362269 35 H 4.853738 5.715938 6.078409 6.691504 7.767221 36 H 5.170099 6.256744 6.460444 7.349826 8.527057 37 H 4.547012 4.226683 3.947634 3.482626 4.619112 38 H 4.872228 3.883580 3.493517 2.227670 2.790117 39 H 4.464587 3.424358 2.173312 1.099876 2.155385 40 O 2.435913 3.695249 4.777151 5.995923 6.430960 41 C 3.076883 4.371390 5.241892 6.637996 7.103183 42 O 3.082538 4.205085 4.934545 6.407771 6.787625 43 C 4.413837 5.764749 6.567641 7.949872 8.521985 44 H 5.147073 6.461608 7.183836 8.633557 9.176424 45 H 4.899000 6.208814 7.177302 8.474340 8.957842 46 H 4.526996 5.912568 6.548957 7.897564 8.652912 47 H 3.364457 3.824952 5.318432 6.132010 5.957803 48 H 3.860015 3.370000 4.759076 5.013610 4.321298 49 H 4.269898 3.097905 3.650748 2.942399 2.180448 50 H 4.546462 3.303652 3.926414 3.514614 2.165527 11 12 13 14 15 11 H 0.000000 12 N 2.128409 0.000000 13 C 3.147270 1.457053 0.000000 14 C 3.886516 2.467031 1.537354 0.000000 15 H 4.598584 2.904976 2.171793 1.093938 0.000000 16 H 4.639784 3.376928 2.153895 1.097346 1.763296 17 H 4.014104 2.073106 1.096119 2.162786 2.366175 18 H 3.201154 2.142940 1.109282 2.186694 3.053312 19 C 2.484910 1.451753 2.427438 3.776324 4.148813 20 H 3.565131 2.094469 2.656695 4.024355 4.191585 21 H 2.499468 2.148709 2.782981 4.235928 4.808804 22 H 2.520434 2.096997 3.370060 4.550947 4.839879 23 C 2.815968 3.855185 4.175764 3.859486 4.650276 24 C 4.133948 4.921308 5.035659 4.343697 5.037307 25 C 5.048430 5.261379 5.033806 3.952625 4.508204 26 C 4.772886 4.351281 3.889917 2.574188 3.009128 27 H 5.369010 4.789159 4.006109 2.661670 3.144627 28 O 5.685847 4.979929 4.607092 3.151951 3.065569 29 H 5.676729 5.922928 5.503061 4.444438 5.090224 30 O 6.084380 6.278430 6.172678 4.977792 5.295073 31 C 7.297954 7.285794 6.981761 5.636478 5.846479 32 O 7.660995 7.521363 6.990186 5.613543 5.876372 33 C 8.336109 8.320740 8.146726 6.780670 6.826704 34 H 8.207195 8.021049 7.916364 6.538375 6.427795 35 H 8.438177 8.672394 8.643045 7.373887 7.493309 36 H 9.305051 9.204976 8.914873 7.491820 7.504178 37 H 4.853834 5.889611 6.089075 5.431381 6.105567 38 H 2.633341 4.213138 4.770262 4.727817 5.527841 39 H 2.418351 2.740105 2.533911 2.638655 3.681348 40 O 7.444784 6.713463 6.757041 5.492619 4.964721 41 C 8.172428 7.136994 6.954705 5.616349 4.924799 42 O 7.886049 6.584380 6.275376 4.980628 4.149952 43 C 9.573911 8.615150 8.382907 6.988266 6.332970 44 H 10.253817 9.117183 8.781415 7.397062 6.652316 45 H 9.984237 9.139132 9.057346 7.719115 7.069206 46 H 9.672632 8.851731 8.541078 7.075796 6.554828 47 H 6.850787 6.291692 6.864787 6.063090 5.535063 48 H 5.001002 4.780021 5.789233 5.510420 5.243146 49 H 2.401785 3.393428 4.550848 4.661215 5.024031 50 H 2.557082 2.582711 3.956609 4.380677 4.513143 16 17 18 19 20 16 H 0.000000 17 H 2.615910 0.000000 18 H 2.359634 1.758833 0.000000 19 C 4.566532 2.584901 2.777425 0.000000 20 H 4.754332 2.336413 3.109749 1.095697 0.000000 21 H 4.845703 3.018058 2.677640 1.108760 1.783351 22 H 5.444395 3.576301 3.786685 1.095556 1.768807 23 C 4.310643 5.262010 4.184413 4.929425 5.864711 24 C 4.619860 6.095673 5.076181 6.124010 6.991567 25 C 4.007603 5.991122 5.153537 6.618178 7.324221 26 C 2.627857 4.716980 4.186146 5.778778 6.308083 27 H 2.254316 4.729394 4.136529 6.164390 6.599262 28 O 3.338603 5.243796 5.160962 6.428179 6.827198 29 H 4.237574 6.442714 5.436508 7.237138 7.928538 30 O 5.111721 7.073747 6.441319 7.663131 8.348149 31 C 5.572251 7.794994 7.237401 8.708677 9.306376 32 O 5.314401 7.752755 7.131492 8.939155 9.479683 33 C 6.826905 8.919029 8.519721 9.741979 10.323984 34 H 6.702451 8.618032 8.423011 9.437170 9.956762 35 H 7.499895 9.484248 8.988157 10.050962 10.715969 36 H 7.418620 9.641811 9.257744 10.641985 11.181249 37 H 5.686122 7.158709 6.087127 7.020672 7.938770 38 H 5.232683 5.842690 4.701334 5.036659 6.065906 39 H 2.899483 3.604083 2.189526 3.738909 4.532334 40 O 5.965143 7.207450 7.576193 8.031077 8.332546 41 C 5.939149 7.241799 7.790210 8.446858 8.596510 42 O 5.276093 6.416939 7.146335 7.844118 7.868784 43 C 7.193671 8.674135 9.169260 9.942773 10.097424 44 H 7.530908 8.953825 9.580667 10.409653 10.460252 45 H 8.025370 9.378790 9.880001 10.435598 10.625145 46 H 7.164444 8.920989 9.226135 10.237246 10.464906 47 H 6.895224 7.276325 7.808807 7.328453 7.650805 48 H 6.539228 6.267135 6.675385 5.528283 5.992485 49 H 5.594887 5.381598 5.021336 4.074905 4.988422 50 H 5.439323 4.493303 4.648427 2.963095 3.663830 21 22 23 24 25 21 H 0.000000 22 H 1.780305 0.000000 23 C 5.026620 5.143126 0.000000 24 C 6.275526 6.373322 1.334366 0.000000 25 C 6.864050 7.022225 2.520083 1.503696 0.000000 26 C 6.148031 6.312461 2.993741 2.610388 1.573527 27 H 6.436658 6.841839 3.727242 3.349380 2.187767 28 O 6.994736 6.875339 4.084308 3.605961 2.488636 29 H 7.356721 7.736408 3.143808 2.133003 1.096345 30 O 8.028981 7.952094 3.533103 2.356570 1.443284 31 C 9.082666 9.081386 4.778473 3.585638 2.377993 32 O 9.236135 9.441181 5.200828 4.067438 2.685659 33 C 10.213818 10.008738 5.867578 4.680349 3.695401 34 H 10.014726 9.656905 5.973299 4.930784 3.973255 35 H 10.493755 10.227669 5.886332 4.664003 3.987580 36 H 11.100703 10.964270 6.815122 5.600765 4.504157 37 H 7.126502 7.179047 2.105717 1.088068 2.189957 38 H 5.019377 5.085635 1.089420 2.097180 3.496250 39 H 3.638736 4.356339 2.112373 3.030663 3.459717 40 O 8.850421 8.170020 6.110859 5.612404 4.833221 41 C 9.281311 8.706494 6.966178 6.489061 5.500212 42 O 8.692594 8.190439 6.988589 6.680084 5.678615 43 C 10.757916 10.203389 8.137260 7.486664 6.401967 44 H 11.240434 10.723720 8.951214 8.349094 7.199588 45 H 11.287245 10.591728 8.551886 7.894174 6.939903 46 H 10.972968 10.547841 7.960659 7.162928 5.982161 47 H 8.269871 7.125513 6.254152 6.176929 6.006481 48 H 6.438182 5.072843 5.206657 5.625140 5.990524 49 H 4.566930 3.681975 2.877608 3.797829 4.770731 50 H 3.758964 2.399309 4.113309 5.120889 5.806234 26 27 28 29 30 26 C 0.000000 27 H 1.090075 0.000000 28 O 1.460577 2.040218 0.000000 29 H 2.166410 2.253621 3.179193 0.000000 30 O 2.487583 3.154740 2.595098 2.050832 0.000000 31 C 3.098836 3.407762 2.900304 2.489419 1.358512 32 O 3.177765 3.078363 3.175443 2.353047 2.267024 33 C 4.348363 4.766826 3.764688 3.951925 2.353872 34 H 4.321845 4.851464 3.425907 4.456853 2.661423 35 H 4.915416 5.450692 4.490754 4.277382 2.575131 36 H 5.076989 5.309575 4.458573 4.563858 3.283390 37 H 3.567671 4.261409 4.421427 2.583023 2.557722 38 H 4.082075 4.801353 5.126977 4.043298 4.373567 39 H 3.091331 3.344363 4.373309 3.771643 4.805535 40 O 4.323447 5.001754 2.967729 5.670296 4.097458 41 C 4.717137 5.143714 3.260210 6.197997 4.902443 42 O 4.597694 4.893175 3.225710 6.345366 5.375294 43 C 5.819602 6.147772 4.377781 6.975758 5.575893 44 H 6.468050 6.666397 5.035803 7.712487 6.480748 45 H 6.501354 6.952812 5.072476 7.585785 5.978454 46 H 5.573609 5.824606 4.216414 6.430377 5.066133 47 H 5.566409 6.484399 4.594365 7.051369 5.481794 48 H 5.601224 6.598868 5.211291 7.078389 5.932118 49 H 4.742970 5.688313 5.189660 5.701889 5.270422 50 H 5.307455 6.139903 5.588061 6.736798 6.389195 31 32 33 34 35 31 C 0.000000 32 O 1.210553 0.000000 33 C 1.508655 2.426303 0.000000 34 H 2.130850 3.074677 1.095719 0.000000 35 H 2.153405 3.171704 1.094306 1.765424 0.000000 36 H 2.138155 2.589768 1.090711 1.791716 1.792682 37 H 3.728834 4.315911 4.644696 5.034094 4.390269 38 H 5.659668 6.141266 6.657959 6.783787 6.533608 39 H 5.784620 5.834595 7.083241 7.144413 7.365256 40 O 4.204761 4.948345 3.918472 2.900855 4.486760 41 C 4.740266 5.205909 4.531757 3.572339 5.309395 42 O 5.286785 5.572166 5.369590 4.512769 6.207937 43 C 5.102058 5.523189 4.532082 3.589417 5.323017 44 H 5.936784 6.197847 5.454139 4.581857 6.306650 45 H 5.588070 6.175135 4.785908 3.772170 5.401045 46 H 4.376522 4.726869 3.729985 2.923937 4.591490 47 H 6.109333 7.023633 5.880150 4.935513 6.071604 48 H 6.962383 7.834965 7.138619 6.433082 7.188847 49 H 6.575975 7.286233 7.240694 6.949739 7.178397 50 H 7.583470 8.194721 8.262820 7.818582 8.370027 36 37 38 39 40 36 H 0.000000 37 H 5.554511 0.000000 38 H 7.632149 2.421205 0.000000 39 H 7.902038 3.968940 2.680320 0.000000 40 O 4.555236 6.117193 6.936639 6.881252 0.000000 41 C 4.918852 7.094392 7.880243 7.403438 1.377481 42 O 5.758047 7.429516 7.935959 7.083803 2.278031 43 C 4.626117 7.960741 9.052510 8.691497 2.363780 44 H 5.428302 8.885878 9.900153 9.313335 3.287864 45 H 4.919992 8.274193 9.392535 9.298160 2.545755 46 H 3.658486 7.560970 8.898031 8.583689 2.725803 47 H 6.724627 6.637128 6.773571 7.178536 2.620147 48 H 8.140700 6.132881 5.426280 6.061291 4.563160 49 H 8.302554 4.292965 2.699296 3.864993 6.072737 50 H 9.281973 5.814097 4.117414 4.303720 6.326601 41 42 43 44 45 41 C 0.000000 42 O 1.203632 0.000000 43 C 1.508542 2.424033 0.000000 44 H 2.133799 2.592251 1.090530 0.000000 45 H 2.155529 3.192663 1.093694 1.794358 0.000000 46 H 2.138936 3.045524 1.095914 1.781224 1.767603 47 H 3.595674 4.019303 4.602042 5.369093 4.360092 48 H 5.543114 5.632666 6.797165 7.543366 6.731659 49 H 7.077184 7.074449 8.395487 9.208594 8.573043 50 H 7.114062 6.867165 8.549018 9.215183 8.771734 46 47 48 49 50 46 H 0.000000 47 H 5.209194 0.000000 48 H 7.288929 2.480745 0.000000 49 H 8.563513 4.994668 3.025603 0.000000 50 H 8.900160 4.992763 2.791934 1.758790 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.768051 -0.697685 1.637579 2 6 0 1.368219 -1.164739 1.297116 3 6 0 0.621154 -2.099627 2.034395 4 6 0 -0.723725 -2.334103 1.732135 5 6 0 -1.380593 -1.610497 0.730596 6 6 0 -0.642377 -0.679391 0.014473 7 6 0 0.713626 -0.528651 0.256643 8 6 0 1.252554 0.508984 -0.706995 9 6 0 2.389533 1.265263 -0.002828 10 6 0 3.376662 0.170263 0.509428 11 1 0 4.263166 0.691638 0.909249 12 7 0 3.774511 -0.728975 -0.598465 13 6 0 3.356127 -0.315072 -1.931372 14 6 0 1.829159 -0.150902 -2.001205 15 1 0 1.352825 -1.123827 -2.153589 16 1 0 1.584800 0.469289 -2.872881 17 1 0 3.669004 -1.093783 -2.636491 18 1 0 3.860280 0.614809 -2.265521 19 6 0 5.172384 -1.115449 -0.533852 20 1 0 5.372067 -1.910300 -1.261100 21 1 0 5.870897 -0.279398 -0.739883 22 1 0 5.407308 -1.508998 0.461222 23 6 0 1.881657 2.185692 1.070148 24 6 0 0.641405 2.677928 1.073639 25 6 0 -0.393828 2.422651 0.013343 26 6 0 -0.076439 1.257531 -0.995491 27 1 0 -0.139078 1.640848 -2.014023 28 8 0 -1.103733 0.222907 -0.908865 29 1 0 -0.535522 3.333579 -0.580043 30 8 0 -1.633218 2.179367 0.711766 31 6 0 -2.771787 2.411266 0.007893 32 8 0 -2.791071 2.906391 -1.096606 33 6 0 -3.975218 1.959415 0.797590 34 1 0 -3.942109 0.868772 0.897601 35 1 0 -3.955097 2.382016 1.806802 36 1 0 -4.887131 2.260220 0.280308 37 1 0 0.323576 3.364371 1.855734 38 1 0 2.577595 2.480270 1.854833 39 1 0 2.940516 1.877731 -0.731544 40 8 0 -2.758375 -1.757522 0.556562 41 6 0 -3.195205 -2.264341 -0.647501 42 8 0 -2.458499 -2.639530 -1.522275 43 6 0 -4.703144 -2.259280 -0.689860 44 1 0 -5.042032 -2.851140 -1.540807 45 1 0 -5.120035 -2.654099 0.240993 46 1 0 -5.060664 -1.229616 -0.803872 47 1 0 -1.299843 -3.055534 2.303852 48 1 0 1.081761 -2.638238 2.858762 49 1 0 2.730423 -0.117541 2.571927 50 1 0 3.435598 -1.546665 1.827833 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3100253 0.1692373 0.1372507 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2713.9112406609 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 2.94D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000047 -0.000021 -0.000022 Ang= 0.01 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) = -1244.93644074 A.U. after 7 cycles NFock= 7 Conv=0.68D-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 0.000008044 0.000003642 0.000014579 2 6 -0.000032609 -0.000004285 -0.000010452 3 6 0.000009234 -0.000002771 0.000033599 4 6 0.000015498 -0.000011102 -0.000031622 5 6 -0.000027269 -0.000000403 0.000002049 6 6 -0.000000395 0.000004625 0.000030462 7 6 0.000021379 -0.000000490 -0.000020669 8 6 0.000001374 0.000000351 0.000019292 9 6 -0.000002033 -0.000005322 -0.000020039 10 6 -0.000021538 0.000029114 0.000001281 11 1 0.000004182 -0.000000351 0.000000252 12 7 0.000012700 -0.000021415 0.000007991 13 6 -0.000013996 0.000001964 0.000003373 14 6 -0.000005831 0.000002745 -0.000007487 15 1 -0.000001904 0.000000116 -0.000000582 16 1 -0.000004464 0.000001725 -0.000001323 17 1 -0.000007777 0.000002024 -0.000000711 18 1 -0.000002598 0.000004290 -0.000002704 19 6 -0.000007852 -0.000002744 -0.000008301 20 1 -0.000005675 -0.000000010 -0.000000418 21 1 -0.000004848 0.000003819 0.000000368 22 1 -0.000002077 -0.000000543 -0.000001192 23 6 0.000002013 0.000011742 -0.000002015 24 6 0.000002486 0.000001109 0.000000841 25 6 -0.000002062 -0.000005937 -0.000006070 26 6 -0.000018125 0.000011152 -0.000012811 27 1 -0.000004281 0.000002216 0.000003739 28 8 0.000027382 -0.000010085 -0.000007730 29 1 0.000005783 0.000002983 -0.000007888 30 8 0.000010201 0.000020655 0.000003226 31 6 -0.000000144 0.000001603 0.000008832 32 8 0.000010879 -0.000005688 -0.000013704 33 6 0.000002752 0.000019048 0.000007386 34 1 0.000002163 -0.000013347 -0.000000668 35 1 0.000014129 -0.000006751 0.000001278 36 1 0.000006043 0.000002398 0.000003340 37 1 0.000007348 0.000003011 0.000005360 38 1 0.000006661 0.000001012 0.000001898 39 1 0.000000241 0.000002830 0.000009333 40 8 0.000008358 0.000005275 -0.000009814 41 6 -0.000018674 -0.000020848 0.000008143 42 8 0.000005217 0.000003730 0.000000748 43 6 0.000004798 -0.000001747 -0.000000843 44 1 -0.000001519 -0.000004015 -0.000000747 45 1 0.000001096 -0.000002032 0.000001342 46 1 -0.000002742 -0.000001954 0.000000601 47 1 -0.000000239 -0.000004636 0.000002922 48 1 0.000000554 -0.000006216 -0.000001858 49 1 0.000002217 -0.000003165 0.000001591 50 1 -0.000004080 -0.000007317 -0.000004181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033599 RMS 0.000010150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031350 RMS 0.000005170 Search for a local minimum. Step number 34 out of a maximum of 300 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 24 25 26 27 28 29 30 31 32 33 34 DE= -3.99D-07 DEPred=-1.58D-07 R= 2.52D+00 Trust test= 2.52D+00 RLast= 2.24D-02 DXMaxT set to 4.96D-01 ITU= 0 0 0 1 1 1 1 1 0 1 0 -1 1 0 -1 1 1 1 1 0 ITU= 1 0 -1 1 1 1 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00042 0.00117 0.00166 0.00389 0.00741 Eigenvalues --- 0.00839 0.00947 0.01112 0.01246 0.01273 Eigenvalues --- 0.01309 0.01566 0.01782 0.01819 0.01909 Eigenvalues --- 0.02230 0.02296 0.02599 0.02660 0.02761 Eigenvalues --- 0.02799 0.02830 0.02905 0.03055 0.03466 Eigenvalues --- 0.03690 0.03729 0.03905 0.04110 0.04240 Eigenvalues --- 0.04511 0.04630 0.04865 0.04971 0.05009 Eigenvalues --- 0.05177 0.05308 0.05649 0.05769 0.05816 Eigenvalues --- 0.06562 0.06818 0.07077 0.07112 0.07162 Eigenvalues --- 0.07232 0.07332 0.07463 0.07511 0.07541 Eigenvalues --- 0.08257 0.08498 0.08866 0.09208 0.09273 Eigenvalues --- 0.09331 0.09605 0.10206 0.10976 0.12608 Eigenvalues --- 0.15039 0.15534 0.15863 0.15918 0.15982 Eigenvalues --- 0.15991 0.15999 0.16010 0.16021 0.16028 Eigenvalues --- 0.16055 0.16083 0.16100 0.16639 0.16750 Eigenvalues --- 0.16856 0.18686 0.18905 0.20414 0.20937 Eigenvalues --- 0.22089 0.22531 0.24093 0.24265 0.24364 Eigenvalues --- 0.24716 0.24906 0.25091 0.25224 0.25616 Eigenvalues --- 0.25782 0.26373 0.26742 0.26970 0.27977 Eigenvalues --- 0.28693 0.29618 0.30150 0.30581 0.30827 Eigenvalues --- 0.30960 0.31172 0.31657 0.31777 0.31918 Eigenvalues --- 0.31928 0.31986 0.31999 0.32043 0.32056 Eigenvalues --- 0.32070 0.32095 0.32112 0.32131 0.32136 Eigenvalues --- 0.32160 0.32177 0.32196 0.32210 0.32259 Eigenvalues --- 0.32643 0.33259 0.33277 0.33365 0.33546 Eigenvalues --- 0.34778 0.35908 0.36926 0.37766 0.39955 Eigenvalues --- 0.43853 0.46105 0.46656 0.50271 0.51102 Eigenvalues --- 0.51634 0.53666 0.54069 0.54912 0.55268 Eigenvalues --- 0.57916 0.61131 0.99676 1.00514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.90948274D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.60769 -0.57884 -0.35335 0.43210 -0.10760 Iteration 1 RMS(Cart)= 0.00118206 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86191 -0.00001 -0.00002 -0.00002 -0.00004 2.86187 R2 2.92539 0.00001 0.00012 -0.00003 0.00009 2.92548 R3 2.07955 0.00000 -0.00001 0.00000 0.00000 2.07955 R4 2.07232 0.00000 0.00000 0.00000 0.00000 2.07232 R5 2.65619 0.00002 0.00005 0.00001 0.00006 2.65625 R6 2.61554 -0.00002 -0.00007 0.00000 -0.00006 2.61547 R7 2.64227 -0.00002 -0.00006 -0.00001 -0.00007 2.64220 R8 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 R9 2.64438 0.00002 0.00004 0.00001 0.00005 2.64442 R10 2.05210 0.00000 0.00000 0.00000 0.00001 2.05211 R11 2.62172 -0.00001 -0.00006 0.00001 -0.00005 2.62167 R12 2.63898 0.00000 0.00001 0.00000 0.00001 2.63899 R13 2.61856 0.00001 0.00002 0.00000 0.00002 2.61858 R14 2.59075 -0.00001 -0.00003 -0.00002 -0.00005 2.59070 R15 2.86325 0.00001 -0.00004 0.00004 0.00000 2.86325 R16 2.90338 0.00001 0.00009 0.00000 0.00009 2.90347 R17 2.95360 0.00001 0.00004 0.00000 0.00004 2.95364 R18 2.93351 -0.00001 -0.00006 0.00003 -0.00003 2.93348 R19 2.94934 -0.00001 -0.00018 0.00005 -0.00013 2.94921 R20 2.83862 0.00001 0.00007 0.00000 0.00007 2.83869 R21 2.07846 0.00000 -0.00002 0.00000 -0.00002 2.07845 R22 2.08520 0.00000 -0.00001 0.00000 -0.00002 2.08518 R23 2.79931 0.00002 0.00006 0.00003 0.00010 2.79940 R24 2.75343 0.00001 0.00000 0.00002 0.00002 2.75345 R25 2.74341 0.00001 -0.00001 0.00002 0.00001 2.74342 R26 2.90518 0.00000 -0.00003 -0.00001 -0.00004 2.90514 R27 2.07136 0.00000 0.00001 0.00000 0.00001 2.07137 R28 2.09624 0.00000 0.00002 -0.00001 0.00001 2.09625 R29 2.06724 0.00000 0.00000 0.00000 0.00001 2.06725 R30 2.07368 0.00000 0.00000 0.00000 0.00000 2.07369 R31 2.07057 0.00000 0.00000 0.00000 0.00000 2.07057 R32 2.09525 0.00000 0.00001 0.00000 0.00000 2.09526 R33 2.07030 0.00000 0.00001 0.00000 0.00001 2.07031 R34 2.52159 0.00000 0.00000 0.00000 0.00000 2.52158 R35 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R36 2.84157 -0.00001 -0.00003 0.00001 -0.00002 2.84155 R37 2.05615 0.00000 0.00000 0.00001 0.00000 2.05615 R38 2.97354 0.00000 0.00000 0.00000 0.00000 2.97354 R39 2.07179 0.00000 -0.00002 0.00000 -0.00002 2.07178 R40 2.72741 0.00001 0.00010 -0.00001 0.00009 2.72750 R41 2.05994 0.00001 0.00001 0.00001 0.00002 2.05996 R42 2.76009 0.00001 0.00004 0.00003 0.00007 2.76016 R43 2.56722 0.00000 -0.00007 0.00003 -0.00004 2.56718 R44 2.28761 -0.00001 0.00003 -0.00001 0.00001 2.28763 R45 2.85094 0.00001 -0.00001 0.00002 0.00001 2.85096 R46 2.07061 0.00001 0.00004 0.00001 0.00005 2.07065 R47 2.06794 0.00000 -0.00003 -0.00001 -0.00004 2.06790 R48 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R49 2.60306 0.00002 0.00004 0.00000 0.00003 2.60310 R50 2.27454 -0.00001 0.00000 0.00000 0.00000 2.27453 R51 2.85073 0.00000 0.00000 0.00000 0.00000 2.85073 R52 2.06080 0.00000 0.00001 0.00000 0.00002 2.06082 R53 2.06678 0.00000 -0.00003 0.00000 -0.00003 2.06675 R54 2.07098 0.00000 0.00002 0.00001 0.00003 2.07101 A1 1.95247 0.00000 0.00007 -0.00001 0.00005 1.95252 A2 1.89848 0.00000 0.00001 -0.00001 0.00000 1.89848 A3 1.94218 0.00000 0.00003 0.00000 0.00003 1.94221 A4 1.91412 0.00000 0.00003 0.00000 0.00004 1.91416 A5 1.89776 0.00000 -0.00016 0.00002 -0.00014 1.89762 A6 1.85631 0.00000 0.00002 0.00001 0.00003 1.85633 A7 2.18765 0.00000 0.00004 -0.00003 0.00001 2.18765 A8 2.05377 0.00000 -0.00001 0.00001 0.00000 2.05377 A9 2.03601 0.00000 -0.00003 0.00002 -0.00001 2.03600 A10 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A11 2.09681 0.00000 -0.00001 0.00000 -0.00002 2.09680 A12 2.08101 0.00000 0.00001 0.00001 0.00002 2.08103 A13 2.11707 0.00000 0.00002 -0.00001 0.00001 2.11708 A14 2.10353 0.00000 0.00000 0.00001 0.00001 2.10354 A15 2.06157 0.00000 -0.00002 -0.00001 -0.00002 2.06155 A16 2.05637 0.00000 -0.00002 0.00001 -0.00001 2.05635 A17 2.09194 -0.00001 0.00004 0.00001 0.00005 2.09199 A18 2.13094 0.00001 -0.00001 -0.00002 -0.00003 2.13091 A19 2.09845 0.00000 0.00001 0.00000 0.00001 2.09845 A20 2.22722 0.00001 0.00001 0.00001 0.00003 2.22725 A21 1.95565 -0.00001 -0.00001 -0.00002 -0.00003 1.95562 A22 2.14623 0.00000 0.00004 -0.00002 0.00002 2.14625 A23 2.24543 0.00000 0.00001 0.00000 0.00000 2.24544 A24 1.88748 0.00000 -0.00002 0.00002 0.00000 1.88748 A25 1.88476 0.00000 -0.00002 -0.00003 -0.00005 1.88471 A26 1.94842 0.00000 -0.00007 0.00004 -0.00003 1.94839 A27 1.71521 0.00000 0.00006 0.00002 0.00008 1.71529 A28 1.89054 0.00000 0.00002 0.00000 0.00002 1.89056 A29 2.07301 0.00000 -0.00001 -0.00001 -0.00003 2.07298 A30 1.94500 0.00000 0.00002 -0.00001 0.00001 1.94501 A31 1.84744 0.00000 0.00002 -0.00002 0.00000 1.84744 A32 1.95929 0.00000 -0.00012 0.00003 -0.00009 1.95920 A33 1.91895 0.00000 -0.00008 0.00002 -0.00006 1.91889 A34 1.99248 0.00000 -0.00006 -0.00001 -0.00007 1.99241 A35 1.86638 0.00000 0.00019 -0.00003 0.00015 1.86654 A36 1.87698 0.00000 0.00006 0.00002 0.00008 1.87705 A37 1.96481 0.00000 0.00005 -0.00001 0.00004 1.96485 A38 1.89306 0.00000 -0.00014 0.00002 -0.00012 1.89294 A39 1.88628 -0.00001 -0.00003 0.00000 -0.00004 1.88624 A40 1.87084 0.00000 0.00009 -0.00003 0.00007 1.87091 A41 1.92869 0.00000 0.00009 0.00001 0.00010 1.92878 A42 1.91990 0.00000 -0.00007 0.00001 -0.00006 1.91983 A43 2.02041 0.00000 -0.00008 -0.00002 -0.00009 2.02032 A44 1.96809 0.00000 -0.00001 -0.00002 -0.00003 1.96806 A45 1.97450 0.00000 -0.00007 -0.00001 -0.00008 1.97442 A46 1.93595 0.00000 0.00008 -0.00004 0.00004 1.93599 A47 1.88043 0.00000 0.00004 -0.00001 0.00003 1.88046 A48 1.96404 0.00000 -0.00004 0.00001 -0.00003 1.96401 A49 1.90727 0.00000 -0.00004 0.00001 -0.00003 1.90723 A50 1.92646 0.00000 -0.00002 0.00002 0.00000 1.92646 A51 1.84629 0.00000 -0.00002 0.00001 -0.00001 1.84628 A52 1.95400 0.00000 0.00002 0.00002 0.00003 1.95403 A53 1.90731 0.00000 -0.00002 -0.00001 -0.00002 1.90729 A54 1.91451 0.00000 0.00007 0.00000 0.00007 1.91458 A55 1.92180 0.00000 0.00000 -0.00003 -0.00003 1.92177 A56 1.89401 0.00000 -0.00004 0.00001 -0.00003 1.89397 A57 1.87029 0.00000 -0.00002 0.00001 -0.00001 1.87028 A58 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A59 1.97970 0.00000 0.00000 -0.00002 -0.00002 1.97969 A60 1.92040 0.00000 0.00001 0.00000 0.00001 1.92041 A61 1.88479 0.00000 0.00000 0.00001 0.00001 1.88479 A62 1.87883 0.00000 -0.00001 0.00001 -0.00001 1.87882 A63 1.88027 0.00000 0.00001 0.00000 0.00001 1.88028 A64 2.14380 0.00000 -0.00003 -0.00003 -0.00006 2.14375 A65 2.05352 0.00000 0.00005 0.00000 0.00005 2.05358 A66 2.08533 0.00000 -0.00002 0.00003 0.00001 2.08534 A67 2.18393 0.00000 -0.00002 -0.00004 -0.00006 2.18387 A68 2.10146 0.00000 0.00000 0.00004 0.00004 2.10150 A69 1.99637 0.00000 0.00002 0.00000 0.00001 1.99638 A70 2.02519 0.00001 -0.00002 0.00003 0.00002 2.02520 A71 1.90664 0.00000 0.00009 -0.00008 0.00001 1.90665 A72 1.85313 0.00000 -0.00004 0.00003 -0.00001 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0.00000 0.00021 -0.00008 0.00014 1.16556 D101 2.97129 0.00000 0.00038 -0.00003 0.00035 2.97164 D102 0.88449 0.00000 0.00036 -0.00001 0.00035 0.88484 D103 -1.14406 0.00000 0.00038 -0.00002 0.00036 -1.14370 D104 2.96854 0.00000 0.00017 0.00000 0.00017 2.96871 D105 -1.20403 0.00000 0.00016 0.00000 0.00017 -1.20386 D106 0.90344 0.00000 0.00018 -0.00001 0.00018 0.90361 D107 -0.97991 0.00000 -0.00002 -0.00005 -0.00007 -0.97998 D108 1.13070 0.00000 -0.00002 -0.00005 -0.00008 1.13063 D109 -3.04502 0.00000 -0.00001 -0.00006 -0.00007 -3.04508 D110 0.69544 0.00000 0.00024 0.00000 0.00025 0.69568 D111 -1.43014 0.00000 0.00026 0.00002 0.00027 -1.42986 D112 2.81100 0.00000 0.00031 0.00002 0.00033 2.81132 D113 2.76610 0.00000 0.00031 -0.00003 0.00028 2.76638 D114 0.64052 0.00000 0.00033 -0.00001 0.00031 0.64084 D115 -1.40153 0.00000 0.00038 -0.00001 0.00037 -1.40116 D116 -1.49364 0.00000 0.00025 0.00000 0.00025 -1.49339 D117 2.66397 0.00000 0.00026 0.00002 0.00028 2.66425 D118 0.62192 0.00000 0.00031 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-2.93079 0.00000 0.00224 0.00074 0.00297 -2.92781 D155 -0.80135 0.00000 0.00239 0.00080 0.00319 -0.79816 D156 1.26816 0.00001 0.00250 0.00081 0.00331 1.27147 D157 0.21952 0.00000 0.00238 0.00075 0.00314 0.22266 D158 2.34897 0.00000 0.00254 0.00082 0.00335 2.35232 D159 -1.86472 0.00000 0.00265 0.00083 0.00348 -1.86124 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.008213 0.001800 NO RMS Displacement 0.001182 0.001200 YES Predicted change in Energy=-8.585069D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007775 0.249667 -0.070527 2 6 0 -0.041995 0.180876 1.441961 3 6 0 1.085223 0.182475 2.281706 4 6 0 0.940164 0.288135 3.668334 5 6 0 -0.318686 0.451603 4.257238 6 6 0 -1.427193 0.462755 3.423112 7 6 0 -1.277552 0.256528 2.061046 8 6 0 -2.654153 0.267365 1.428132 9 6 0 -2.521297 0.851847 0.013419 10 6 0 -1.407019 0.015869 -0.690258 11 1 0 -1.378790 0.333657 -1.746558 12 7 0 -1.711644 -1.431317 -0.604560 13 6 0 -3.031902 -1.771059 -0.090245 14 6 0 -3.245659 -1.174591 1.310444 15 1 0 -2.785201 -1.816738 2.066969 16 1 0 -4.322868 -1.150584 1.518323 17 1 0 -3.096673 -2.863715 -0.031993 18 1 0 -3.847821 -1.456377 -0.772720 19 6 0 -1.370525 -2.149984 -1.818955 20 1 0 -1.447139 -3.229216 -1.645912 21 1 0 -2.020632 -1.894203 -2.679937 22 1 0 -0.335856 -1.932211 -2.105815 23 6 0 -2.261187 2.331220 0.031202 24 6 0 -2.608491 3.114515 1.054117 25 6 0 -3.326706 2.653300 2.292065 26 6 0 -3.392409 1.096738 2.512956 27 1 0 -4.432695 0.798924 2.644834 28 8 0 -2.726873 0.737001 3.762375 29 1 0 -4.359739 3.019666 2.268114 30 8 0 -2.675059 3.306580 3.401925 31 6 0 -3.415879 3.446814 4.531978 32 8 0 -4.590897 3.165084 4.605581 33 6 0 -2.562486 3.987858 5.652268 34 1 0 -1.813673 3.234126 5.920260 35 1 0 -2.024369 4.884204 5.329068 36 1 0 -3.190378 4.214547 6.514834 37 1 0 -2.426375 4.186466 1.013503 38 1 0 -1.797236 2.773782 -0.849549 39 1 0 -3.451035 0.685382 -0.550125 40 8 0 -0.417841 0.707905 5.626427 41 6 0 -1.070184 -0.225948 6.400940 42 8 0 -1.499440 -1.266513 5.974690 43 6 0 -1.164626 0.263553 7.824726 44 1 0 -1.480005 -0.558281 8.468463 45 1 0 -0.205913 0.667564 8.162037 46 1 0 -1.904609 1.069761 7.884012 47 1 0 1.812186 0.290888 4.315490 48 1 0 2.083273 0.116848 1.855755 49 1 0 0.370287 1.238293 -0.371646 50 1 0 0.689275 -0.487509 -0.486797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514438 0.000000 3 C 2.594640 1.405629 0.000000 4 C 3.857349 2.435749 1.398192 0.000000 5 C 4.343615 2.841766 2.438466 1.399369 0.000000 6 C 3.776991 2.433760 2.773733 2.386421 1.387328 7 C 2.481125 1.384049 2.374211 2.739093 2.404316 8 C 3.041317 2.613626 3.836499 4.235333 3.673172 9 C 2.586012 2.939026 4.312791 5.065361 4.798092 10 C 1.548100 2.537100 3.882216 4.957894 5.084491 11 H 2.166984 3.460783 4.724524 5.890728 6.097811 12 N 2.452360 3.094373 4.330972 5.314717 5.396555 13 C 3.637178 3.885518 5.137428 5.843329 5.585909 14 C 3.797300 3.481100 4.641284 5.021984 4.460412 15 H 4.068539 3.450547 4.361553 4.568719 4.003292 16 H 4.806784 4.483804 5.622032 5.864466 5.109025 17 H 4.385878 4.557755 5.667515 6.318435 6.091474 18 H 4.260236 4.697842 6.029118 6.759517 6.433945 19 C 3.266866 4.222733 5.318504 6.433820 6.692888 20 H 4.081205 4.810209 5.786076 6.805305 7.047625 21 H 3.931513 5.021056 6.211024 7.336855 7.518233 22 H 3.001770 4.139831 5.073628 6.316561 6.794947 23 C 3.069377 3.396915 4.569499 5.258475 5.016537 24 C 4.029380 3.917087 4.873126 5.235982 4.753346 25 C 4.730179 4.198200 5.056698 5.068955 4.213972 26 C 4.341389 3.634709 4.575864 4.556306 3.592561 27 H 5.220612 4.594251 5.564107 5.493275 4.432330 28 O 4.724629 3.591958 4.126978 3.695603 2.475016 29 H 5.664073 5.232989 6.139824 6.124610 5.184754 30 O 5.340135 4.532605 5.015440 4.717184 3.799335 31 C 6.558961 5.621179 5.998295 5.449610 4.317334 32 O 7.167332 6.293370 6.820168 6.304594 5.073077 33 C 7.297328 6.210690 6.256788 5.467403 4.414277 34 H 6.932373 5.702311 5.563744 4.618837 3.569743 35 H 7.396027 6.415661 6.407982 5.715798 4.868893 36 H 8.319628 7.205335 7.242771 6.370294 5.244339 37 H 4.745854 4.681196 5.474632 5.794713 5.377115 38 H 3.190643 3.880084 4.982790 5.838070 5.801543 39 H 3.503698 3.980514 5.371202 6.102116 5.742560 40 O 5.730045 4.234238 3.704380 2.419610 1.396495 41 C 6.575318 5.080763 4.666977 3.431169 2.370503 42 O 6.408472 4.976415 4.734784 3.699713 2.701064 43 C 7.979568 6.481267 5.982764 4.659006 3.671232 44 H 8.702562 7.210129 6.738329 5.441956 4.483631 45 H 8.245544 6.739670 6.039920 4.653045 3.912392 46 H 8.218590 6.764575 6.411880 5.145446 4.006340 47 H 4.748800 3.421587 2.162523 1.085929 2.137718 48 H 2.846170 2.166122 1.087127 2.149763 3.413003 49 H 1.100448 2.139458 2.943834 4.189152 4.745538 50 H 1.096626 2.168318 2.875807 4.234345 4.940019 6 7 8 9 10 6 C 0.000000 7 C 1.385693 0.000000 8 C 2.350224 1.515167 0.000000 9 C 3.602008 2.468620 1.536451 0.000000 10 C 4.137623 2.764843 2.471066 1.560652 0.000000 11 H 5.171508 3.809731 3.421930 2.161334 1.103429 12 N 4.459884 3.184763 2.811705 2.500055 1.481381 13 C 4.461916 3.437573 2.569696 2.674154 2.488648 14 C 3.232814 2.546558 1.563000 2.512653 2.966580 15 H 2.979832 2.563489 2.183752 3.377582 3.586103 16 H 3.823090 3.398304 2.191649 3.085470 3.839352 17 H 5.078417 4.174439 3.483024 3.760123 3.402976 18 H 5.210327 4.191725 3.039717 2.775892 2.851634 19 C 5.857379 4.566657 4.246746 3.700387 2.442582 20 H 6.271048 5.091239 4.809648 4.534564 3.383114 21 H 6.569218 5.258777 4.685078 3.878869 2.825547 22 H 6.123390 4.800011 4.764601 4.125322 2.635566 23 C 3.961282 3.064661 2.522960 1.502171 2.571178 24 C 3.746923 3.309592 2.871974 2.492052 3.753396 25 C 3.112219 3.161790 2.625146 3.014323 4.419897 26 C 2.256633 2.320085 1.552328 2.658287 3.920539 27 H 3.122782 3.254218 2.219489 3.252782 4.570638 28 O 1.370940 2.286024 2.382129 3.756344 4.699786 29 H 4.058527 4.144597 3.345109 3.628079 5.147166 30 O 3.105633 3.613004 3.623964 4.187042 5.402098 31 C 3.753540 4.566823 4.508101 5.286918 6.563433 32 O 4.325487 5.090443 4.716347 5.542766 6.935455 33 C 4.322543 5.335799 5.629724 6.452354 7.572280 34 H 3.750416 4.903779 5.448605 6.408335 7.363525 35 H 4.851649 5.714288 6.076934 6.690513 7.766215 36 H 5.171412 6.257878 6.460829 7.350089 8.527755 37 H 4.546493 4.226293 3.947549 3.482651 4.619065 38 H 4.871694 3.883066 3.493460 2.227737 2.789933 39 H 4.464539 3.424348 2.173306 1.099866 2.155432 40 O 2.435875 3.695237 4.777117 5.995923 6.431010 41 C 3.077211 4.371552 5.242245 6.638358 7.103311 42 O 3.083202 4.205412 4.935315 6.408462 6.787825 43 C 4.413936 5.764790 6.567733 7.950041 8.522033 44 H 5.147900 6.462189 7.185164 8.634843 9.176990 45 H 4.898048 6.208014 7.176316 8.473189 8.957147 46 H 4.527252 5.912823 6.548591 7.897723 8.653114 47 H 3.364440 3.824941 5.318418 6.132012 5.957888 48 H 3.860004 3.369984 4.759067 5.013630 4.321402 49 H 4.269963 3.097939 3.650910 2.942597 2.180517 50 H 4.546408 3.303560 3.926232 3.514522 2.165464 11 12 13 14 15 11 H 0.000000 12 N 2.128400 0.000000 13 C 3.147377 1.457060 0.000000 14 C 3.886550 2.467053 1.537334 0.000000 15 H 4.598389 2.904848 2.171756 1.093940 0.000000 16 H 4.640045 3.376972 2.153852 1.097347 1.763291 17 H 4.014230 2.073138 1.096123 2.162747 2.366182 18 H 3.201358 2.142932 1.109288 2.186680 3.053335 19 C 2.484710 1.451757 2.427384 3.776329 4.148828 20 H 3.564950 2.094472 2.656650 4.024450 4.191776 21 H 2.499303 2.148703 2.782864 4.235761 4.808709 22 H 2.520106 2.097010 3.370038 4.551018 4.839912 23 C 2.815903 3.855240 4.175816 3.859579 4.650214 24 C 4.133898 4.921396 5.035641 4.343745 5.037297 25 C 5.048326 5.261460 5.033613 3.952581 4.508341 26 C 4.772883 4.351430 3.889843 2.574200 3.009310 27 H 5.369091 4.789224 4.005958 2.661657 3.144814 28 O 5.685803 4.980203 4.607178 3.152030 3.065842 29 H 5.676116 5.922493 5.502369 4.444109 5.090229 30 O 6.084855 6.279153 6.172925 4.978029 5.295529 31 C 7.298047 7.285918 6.981303 5.636013 5.846281 32 O 7.660566 7.520810 6.989046 5.612520 5.875682 33 C 8.336483 8.321015 8.146283 6.780047 6.826222 34 H 8.208651 8.021849 7.915942 6.537414 6.426737 35 H 8.437342 8.671306 8.641563 7.372238 7.491514 36 H 9.305576 9.205879 8.915137 7.492099 7.504936 37 H 4.853813 5.889690 6.089091 5.431421 6.105490 38 H 2.633236 4.213099 4.770380 4.727912 5.527660 39 H 2.418545 2.740230 2.534022 2.638824 3.681457 40 O 7.444756 6.713821 6.757138 5.492545 4.964670 41 C 8.172523 7.137326 6.954940 5.616562 4.924957 42 O 7.886239 6.584734 6.275862 4.981257 4.150447 43 C 9.573936 8.615375 8.382907 6.988192 6.332901 44 H 10.254387 9.117873 8.782409 7.398285 6.653298 45 H 9.983355 9.139242 9.057221 7.718673 7.069252 46 H 9.672963 8.851468 8.539896 7.074414 6.553267 47 H 6.850736 6.292079 6.864934 6.062980 5.534790 48 H 5.000954 4.780309 5.789310 5.510235 5.242652 49 H 2.401671 3.393450 4.550855 4.661170 5.023661 50 H 2.556991 2.582451 3.956249 4.380167 4.512267 16 17 18 19 20 16 H 0.000000 17 H 2.615694 0.000000 18 H 2.359673 1.758835 0.000000 19 C 4.566461 2.585002 2.777174 0.000000 20 H 4.754252 2.336511 3.109453 1.095699 0.000000 21 H 4.845478 3.018182 2.677273 1.108761 1.783357 22 H 5.444409 3.576387 3.786484 1.095561 1.768808 23 C 4.311034 5.262070 4.184445 4.929254 5.864625 24 C 4.620135 6.095670 5.076054 6.123892 6.991553 25 C 4.007561 5.990961 5.153048 6.618056 7.324235 26 C 2.627832 4.716929 4.185864 5.778812 6.308259 27 H 2.254256 4.729196 4.136198 6.164281 6.599240 28 O 3.338555 5.243962 5.160864 6.428500 6.827749 29 H 4.237278 6.442050 5.435411 7.236354 7.927885 30 O 5.111706 7.074043 6.441178 7.663777 8.348956 31 C 5.571428 7.794518 7.236551 8.708730 9.306537 32 O 5.313002 7.751531 7.129949 8.938423 9.479000 33 C 6.825835 8.918533 8.518934 9.742333 10.324416 34 H 6.700656 8.617371 8.422266 9.438246 9.957716 35 H 7.498236 9.482672 8.986643 10.049953 10.714995 36 H 7.418374 9.642174 9.257431 10.642892 11.182408 37 H 5.686442 7.158730 6.087098 7.020558 7.938748 38 H 5.233190 5.842800 4.701600 5.036398 6.065702 39 H 2.899886 3.604182 2.189548 3.738683 4.532155 40 O 5.964875 7.207657 7.576143 8.031740 8.333503 41 C 5.939264 7.242037 7.790418 8.447414 8.597298 42 O 5.276778 6.417355 7.146920 7.844619 7.869467 43 C 7.193399 8.674137 9.169175 9.943246 10.098130 44 H 7.532406 8.954686 9.581888 10.410403 10.461145 45 H 8.024581 9.379155 9.879498 10.436239 10.626447 46 H 7.162395 8.919439 9.224773 10.237167 10.464699 47 H 6.894989 7.276608 7.808872 7.329320 7.651970 48 H 6.539028 6.267311 6.675461 5.529081 5.993464 49 H 5.595036 5.381603 5.021408 4.074991 4.988530 50 H 5.438911 4.492950 4.648192 2.963316 3.663982 21 22 23 24 25 21 H 0.000000 22 H 1.780318 0.000000 23 C 5.026165 5.143013 0.000000 24 C 6.275029 6.373342 1.334364 0.000000 25 C 6.863411 7.022353 2.520033 1.503684 0.000000 26 C 6.147653 6.312693 2.993778 2.610395 1.573530 27 H 6.436161 6.841919 3.727526 3.349636 2.187777 28 O 6.994669 6.875850 4.084121 3.605725 2.488738 29 H 7.355321 7.735889 3.143510 2.132992 1.096337 30 O 8.029038 7.953112 3.533325 2.356591 1.443332 31 C 9.082119 9.081891 4.778582 3.585780 2.377988 32 O 9.234794 9.440902 5.200752 4.067602 2.685602 33 C 10.213612 10.009642 5.867845 4.680581 3.695409 34 H 10.015288 9.658823 5.974656 4.932078 3.973718 35 H 10.492425 10.227027 5.885677 4.663497 3.987030 36 H 11.100853 10.965697 6.815262 5.600722 4.504204 37 H 7.126054 7.179040 2.105740 1.088069 2.189957 38 H 5.018995 5.085293 1.089419 2.097183 3.496216 39 H 3.638188 4.356180 2.112454 3.030537 3.459219 40 O 8.850739 8.170954 6.110614 5.612196 4.833635 41 C 9.281635 8.707207 6.966431 6.489500 5.501347 42 O 8.692997 8.190949 6.989205 6.680976 5.680278 43 C 10.758094 10.204111 8.137364 7.486914 6.402798 44 H 11.241165 10.724370 8.952476 8.350775 7.202254 45 H 11.287349 10.592662 8.549992 7.891925 6.938233 46 H 10.972491 10.548434 7.961473 7.164073 5.983296 47 H 8.270496 7.126669 6.253834 6.176716 6.006951 48 H 6.438855 5.073939 5.206415 5.625059 5.990979 49 H 4.566972 3.682129 2.877748 3.798175 4.771306 50 H 3.759287 2.399849 4.113244 5.120963 5.806450 26 27 28 29 30 26 C 0.000000 27 H 1.090083 0.000000 28 O 1.460616 2.040236 0.000000 29 H 2.166409 2.253649 3.179564 0.000000 30 O 2.487621 3.154490 2.595254 2.050851 0.000000 31 C 3.098364 3.406838 2.900018 2.489660 1.358492 32 O 3.177029 3.077055 3.175086 2.353366 2.266990 33 C 4.347715 4.765673 3.763879 3.952216 2.353903 34 H 4.320945 4.849526 3.424330 4.457198 2.662565 35 H 4.913952 5.449280 4.488578 4.277838 2.574137 36 H 5.077064 5.309117 4.459169 4.563964 3.283316 37 H 3.567632 4.261690 4.421019 2.583286 2.557460 38 H 4.082094 4.801710 5.126650 4.043106 4.373725 39 H 3.091134 3.344295 4.373183 3.770556 4.805362 40 O 4.323534 5.001723 2.967686 5.671073 4.098360 41 C 4.717907 5.144432 3.260968 6.199632 4.903925 42 O 4.599118 4.894686 3.227227 6.347546 5.377209 43 C 5.819976 6.148022 4.378066 6.977166 5.576970 44 H 6.470274 6.668961 5.037827 7.716145 6.483450 45 H 6.500005 6.951436 5.071201 7.584522 5.976601 46 H 5.573376 5.823535 4.216010 6.431804 5.068142 47 H 5.566537 6.484423 4.594345 7.051995 5.483099 48 H 5.601356 6.598918 5.211266 7.078757 5.933528 49 H 4.743295 5.688659 5.189781 5.702173 5.271791 50 H 5.307401 6.139756 5.587930 6.736643 6.390306 31 32 33 34 35 31 C 0.000000 32 O 1.210561 0.000000 33 C 1.508661 2.426307 0.000000 34 H 2.130641 3.073455 1.095742 0.000000 35 H 2.153542 3.172676 1.094287 1.765405 0.000000 36 H 2.138219 2.589995 1.090714 1.791664 1.792779 37 H 3.729058 4.316411 4.645010 5.035735 4.390052 38 H 5.659841 6.141343 6.658319 6.785463 6.533053 39 H 5.783987 5.833481 7.082763 7.144434 7.364129 40 O 4.205672 4.949168 3.918962 2.901117 4.484510 41 C 4.741781 5.207479 4.532509 3.571547 5.307828 42 O 5.288630 5.574103 5.370515 4.511924 6.206746 43 C 5.103282 5.524592 4.532552 3.587835 5.321455 44 H 5.940060 6.201851 5.456198 4.581160 6.306566 45 H 5.586183 6.173660 4.782962 3.767983 5.395604 46 H 4.378407 4.728069 3.732127 2.923879 4.592609 47 H 6.110598 7.024574 5.881523 4.938096 6.070012 48 H 6.963585 7.835677 7.140119 6.436134 7.187789 49 H 6.577093 7.286883 7.242155 6.952778 7.178105 50 H 7.584147 8.194753 8.263836 7.820851 8.369197 36 37 38 39 40 36 H 0.000000 37 H 5.554200 0.000000 38 H 7.632220 2.421250 0.000000 39 H 7.901682 3.968935 2.680694 0.000000 40 O 4.557715 6.116671 6.936053 6.881174 0.000000 41 C 4.922011 7.094585 7.880138 7.403802 1.377499 42 O 5.761340 7.430179 7.936177 7.084619 2.278041 43 C 4.629237 7.960780 9.052319 8.691590 2.363822 44 H 5.433408 8.887332 9.900941 9.314858 3.287642 45 H 4.919491 8.271316 9.390268 9.296929 2.544771 46 H 3.662994 7.562406 8.898893 8.583347 2.727290 47 H 6.727396 6.636569 6.772763 7.178532 2.620206 48 H 8.143067 6.132545 5.425525 6.061357 4.563210 49 H 8.304217 4.293213 2.698940 3.865239 6.072836 50 H 9.283527 5.814139 4.117080 4.303702 6.326628 41 42 43 44 45 41 C 0.000000 42 O 1.203630 0.000000 43 C 1.508541 2.424013 0.000000 44 H 2.133788 2.592465 1.090538 0.000000 45 H 2.155641 3.193486 1.093679 1.794409 0.000000 46 H 2.138839 3.044314 1.095930 1.781121 1.767662 47 H 3.595035 4.018123 4.601836 5.367196 4.360107 48 H 5.542609 5.631620 6.796984 7.541927 6.731482 49 H 7.077209 7.074314 8.395629 9.208626 8.572134 50 H 7.113722 6.866450 8.548828 9.214525 8.771424 46 47 48 49 50 46 H 0.000000 47 H 5.211100 0.000000 48 H 7.290482 2.480741 0.000000 49 H 8.565013 4.994586 3.025438 0.000000 50 H 8.900774 4.992875 2.792137 1.758808 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.768120 -0.698712 1.637146 2 6 0 1.368159 -1.165386 1.296785 3 6 0 0.621061 -2.100470 2.033844 4 6 0 -0.723872 -2.334618 1.731731 5 6 0 -1.380821 -1.610519 0.730566 6 6 0 -0.642611 -0.679218 0.014742 7 6 0 0.713461 -0.528750 0.256758 8 6 0 1.252401 0.509084 -0.706660 9 6 0 2.389559 1.265033 -0.002322 10 6 0 3.376648 0.169816 0.509332 11 1 0 4.263179 0.690911 0.909433 12 7 0 3.774565 -0.728969 -0.598971 13 6 0 3.355813 -0.314599 -1.931626 14 6 0 1.828834 -0.150571 -2.001090 15 1 0 1.352587 -1.123543 -2.153473 16 1 0 1.584248 0.469652 -2.872682 17 1 0 3.668606 -1.092985 -2.637149 18 1 0 3.859801 0.615474 -2.265514 19 6 0 5.172634 -1.114834 -0.534851 20 1 0 5.372509 -1.909276 -1.262496 21 1 0 5.870704 -0.278364 -0.740683 22 1 0 5.407974 -1.508722 0.459996 23 6 0 1.881761 2.184893 1.071231 24 6 0 0.641590 2.677325 1.074877 25 6 0 -0.393418 2.423008 0.014147 26 6 0 -0.076465 1.257930 -0.994876 27 1 0 -0.139210 1.641374 -2.013362 28 8 0 -1.103931 0.223421 -0.908244 29 1 0 -0.534308 3.334175 -0.579048 30 8 0 -1.633262 2.180375 0.712091 31 6 0 -2.771373 2.412284 0.007519 32 8 0 -2.789908 2.907262 -1.097067 33 6 0 -3.975331 1.960200 0.796292 34 1 0 -3.943520 0.869228 0.893341 35 1 0 -3.954531 2.379995 1.806641 36 1 0 -4.886944 2.263375 0.279859 37 1 0 0.323695 3.363233 1.857416 38 1 0 2.577587 2.478688 1.856307 39 1 0 2.940339 1.877855 -0.730879 40 8 0 -2.758625 -1.757380 0.556534 41 6 0 -3.195373 -2.264889 -0.647289 42 8 0 -2.458599 -2.640759 -1.521709 43 6 0 -4.703299 -2.259396 -0.690012 44 1 0 -5.042202 -2.854243 -1.538879 45 1 0 -5.120728 -2.650413 0.242185 46 1 0 -5.060234 -1.229986 -0.808222 47 1 0 -1.300017 -3.056177 2.303265 48 1 0 1.081746 -2.639472 2.857914 49 1 0 2.730817 -0.119152 2.571868 50 1 0 3.435660 -1.547871 1.826641 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3099578 0.1692425 0.1372365 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2713.8517647310 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 2.94D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000069 -0.000001 0.000030 Ang= -0.01 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) = -1244.93644101 A.U. after 7 cycles NFock= 7 Conv=0.67D-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 -0.000002943 -0.000005498 -0.000000665 2 6 -0.000008220 -0.000000870 -0.000003797 3 6 0.000002674 -0.000003432 0.000003842 4 6 0.000004822 -0.000006251 -0.000005827 5 6 -0.000003954 -0.000001092 0.000002103 6 6 -0.000008427 0.000002233 0.000007936 7 6 0.000001531 -0.000007367 -0.000005386 8 6 0.000000438 -0.000002722 -0.000008881 9 6 -0.000009763 0.000014211 0.000014577 10 6 0.000016511 0.000003898 -0.000010073 11 1 -0.000004286 0.000001577 -0.000001180 12 7 0.000000488 -0.000001276 0.000012296 13 6 -0.000017248 -0.000001207 -0.000002369 14 6 -0.000002953 0.000004480 -0.000002499 15 1 -0.000003037 0.000000458 -0.000001412 16 1 -0.000002361 0.000006946 -0.000000122 17 1 -0.000005221 0.000003306 -0.000002868 18 1 -0.000000732 0.000004199 0.000000219 19 6 -0.000001649 -0.000003558 -0.000008703 20 1 -0.000006103 0.000001209 -0.000000242 21 1 -0.000003578 0.000002363 0.000000378 22 1 -0.000004942 -0.000000134 -0.000000292 23 6 0.000002327 0.000000982 -0.000000226 24 6 0.000005759 0.000003930 0.000000198 25 6 0.000011006 0.000003837 0.000024765 26 6 -0.000007553 0.000001613 -0.000004491 27 1 0.000004736 0.000005595 0.000003932 28 8 0.000003022 0.000008119 0.000004142 29 1 -0.000002196 0.000001933 -0.000008635 30 8 0.000015875 0.000001845 -0.000017677 31 6 -0.000010921 -0.000000656 0.000018293 32 8 0.000012014 0.000000601 -0.000011059 33 6 0.000007648 0.000006311 -0.000001445 34 1 0.000002721 -0.000004118 0.000000590 35 1 0.000008098 -0.000003235 0.000000441 36 1 0.000006033 0.000000355 0.000001328 37 1 0.000005507 0.000001341 0.000004179 38 1 0.000001771 -0.000000666 -0.000000545 39 1 0.000002319 0.000001091 -0.000001826 40 8 -0.000001053 -0.000001856 -0.000004089 41 6 -0.000006954 -0.000009311 0.000002368 42 8 0.000001867 0.000001280 0.000001156 43 6 0.000001400 -0.000003277 0.000001323 44 1 -0.000002309 -0.000002603 -0.000000021 45 1 -0.000000540 -0.000003657 -0.000000084 46 1 0.000000070 -0.000001348 0.000000429 47 1 -0.000001560 -0.000006824 0.000001033 48 1 -0.000000817 -0.000006897 -0.000000962 49 1 0.000000659 -0.000002945 0.000000280 50 1 0.000000020 -0.000002913 -0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024765 RMS 0.000005972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029670 RMS 0.000003115 Search for a local minimum. Step number 35 out of a maximum of 300 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 24 25 26 27 28 29 30 31 32 33 34 35 DE= -2.71D-07 DEPred=-8.59D-08 R= 3.16D+00 Trust test= 3.16D+00 RLast= 1.19D-02 DXMaxT set to 4.96D-01 ITU= 0 0 0 0 1 1 1 1 1 0 1 0 -1 1 0 -1 1 1 1 1 ITU= 0 1 0 -1 1 1 1 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00042 0.00117 0.00146 0.00385 0.00737 Eigenvalues --- 0.00744 0.00946 0.01105 0.01240 0.01291 Eigenvalues --- 0.01321 0.01568 0.01756 0.01820 0.01905 Eigenvalues --- 0.02215 0.02297 0.02578 0.02660 0.02758 Eigenvalues --- 0.02799 0.02829 0.02870 0.03057 0.03245 Eigenvalues --- 0.03689 0.03749 0.03905 0.04062 0.04242 Eigenvalues --- 0.04510 0.04629 0.04865 0.04971 0.05015 Eigenvalues --- 0.05123 0.05305 0.05656 0.05777 0.05803 Eigenvalues --- 0.06571 0.06816 0.07050 0.07105 0.07158 Eigenvalues --- 0.07235 0.07331 0.07467 0.07505 0.07541 Eigenvalues --- 0.08259 0.08494 0.08856 0.09206 0.09267 Eigenvalues --- 0.09333 0.09617 0.10243 0.10994 0.12626 Eigenvalues --- 0.15018 0.15564 0.15861 0.15922 0.15933 Eigenvalues --- 0.15989 0.15998 0.16002 0.16022 0.16037 Eigenvalues --- 0.16054 0.16083 0.16102 0.16598 0.16704 Eigenvalues --- 0.16893 0.18674 0.18905 0.20404 0.20923 Eigenvalues --- 0.22122 0.22525 0.24107 0.24305 0.24477 Eigenvalues --- 0.24570 0.24901 0.24959 0.25229 0.25652 Eigenvalues --- 0.25818 0.26357 0.26733 0.26977 0.27978 Eigenvalues --- 0.28758 0.29674 0.30179 0.30441 0.30845 Eigenvalues --- 0.30972 0.31190 0.31526 0.31779 0.31919 Eigenvalues --- 0.31959 0.31983 0.31996 0.32043 0.32056 Eigenvalues --- 0.32070 0.32096 0.32113 0.32131 0.32137 Eigenvalues --- 0.32166 0.32174 0.32196 0.32209 0.32266 Eigenvalues --- 0.32637 0.33259 0.33277 0.33364 0.33550 Eigenvalues --- 0.34462 0.35546 0.36522 0.37616 0.39166 Eigenvalues --- 0.44177 0.46248 0.46664 0.50064 0.50812 Eigenvalues --- 0.51316 0.53567 0.54072 0.54909 0.55255 Eigenvalues --- 0.57911 0.61367 0.99644 1.00546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-5.99380602D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.57661 -0.63312 -0.24852 0.52821 -0.22319 Iteration 1 RMS(Cart)= 0.00058587 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86187 0.00000 -0.00002 0.00002 -0.00001 2.86187 R2 2.92548 0.00000 0.00000 -0.00002 -0.00001 2.92547 R3 2.07955 0.00000 0.00000 0.00000 0.00000 2.07954 R4 2.07232 0.00000 0.00000 0.00000 0.00000 2.07232 R5 2.65625 0.00000 0.00003 0.00000 0.00002 2.65628 R6 2.61547 0.00000 -0.00002 0.00001 -0.00001 2.61546 R7 2.64220 0.00000 -0.00003 0.00001 -0.00003 2.64217 R8 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 R9 2.64442 0.00001 0.00002 0.00000 0.00002 2.64444 R10 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R11 2.62167 0.00000 -0.00002 0.00000 -0.00002 2.62165 R12 2.63899 0.00000 0.00001 0.00000 0.00001 2.63901 R13 2.61858 0.00001 0.00003 0.00000 0.00003 2.61861 R14 2.59070 0.00000 -0.00003 0.00000 -0.00003 2.59067 R15 2.86325 0.00000 0.00001 0.00000 0.00001 2.86326 R16 2.90347 0.00000 0.00003 -0.00001 0.00002 2.90349 R17 2.95364 0.00000 0.00001 -0.00002 0.00000 2.95364 R18 2.93348 0.00000 0.00000 0.00002 0.00002 2.93349 R19 2.94921 0.00001 -0.00001 0.00003 0.00003 2.94923 R20 2.83869 0.00000 0.00002 -0.00001 0.00001 2.83870 R21 2.07845 0.00000 -0.00001 0.00001 0.00000 2.07844 R22 2.08518 0.00000 -0.00001 0.00000 0.00000 2.08518 R23 2.79940 0.00001 0.00005 -0.00001 0.00004 2.79944 R24 2.75345 0.00001 0.00002 0.00001 0.00002 2.75347 R25 2.74342 0.00001 0.00002 0.00001 0.00002 2.74345 R26 2.90514 0.00000 -0.00001 0.00000 -0.00001 2.90513 R27 2.07137 0.00000 0.00000 0.00000 0.00000 2.07137 R28 2.09625 0.00000 0.00000 -0.00001 -0.00001 2.09624 R29 2.06725 0.00000 0.00000 0.00000 0.00000 2.06725 R30 2.07369 0.00000 0.00000 0.00000 0.00000 2.07368 R31 2.07057 0.00000 0.00000 -0.00001 0.00000 2.07057 R32 2.09526 0.00000 0.00000 0.00000 0.00000 2.09525 R33 2.07031 0.00000 0.00000 0.00000 0.00000 2.07031 R34 2.52158 0.00000 0.00000 -0.00001 0.00000 2.52158 R35 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R36 2.84155 0.00000 -0.00002 0.00001 0.00000 2.84155 R37 2.05615 0.00000 0.00000 0.00000 0.00000 2.05615 R38 2.97354 0.00000 0.00001 -0.00003 -0.00002 2.97352 R39 2.07178 0.00001 0.00000 0.00001 0.00002 2.07179 R40 2.72750 -0.00001 0.00002 -0.00003 -0.00001 2.72749 R41 2.05996 0.00000 0.00000 -0.00001 -0.00002 2.05994 R42 2.76016 0.00000 0.00004 -0.00001 0.00003 2.76020 R43 2.56718 0.00000 0.00002 0.00001 0.00002 2.56720 R44 2.28763 -0.00001 0.00000 0.00000 0.00000 2.28762 R45 2.85096 0.00000 0.00000 -0.00001 -0.00001 2.85094 R46 2.07065 0.00000 0.00001 0.00000 0.00001 2.07066 R47 2.06790 0.00000 0.00000 -0.00001 -0.00001 2.06789 R48 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R49 2.60310 0.00001 0.00003 -0.00001 0.00002 2.60311 R50 2.27453 -0.00001 -0.00001 0.00000 -0.00001 2.27452 R51 2.85073 0.00000 0.00000 0.00000 0.00000 2.85073 R52 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R53 2.06675 0.00000 0.00000 0.00000 -0.00001 2.06675 R54 2.07101 0.00000 0.00001 0.00000 0.00001 2.07101 A1 1.95252 0.00000 0.00000 0.00000 0.00000 1.95252 A2 1.89848 0.00000 0.00000 -0.00001 -0.00001 1.89847 A3 1.94221 0.00000 0.00001 0.00000 0.00001 1.94222 A4 1.91416 0.00000 0.00000 -0.00001 0.00000 1.91416 A5 1.89762 0.00000 -0.00003 0.00003 0.00000 1.89762 A6 1.85633 0.00000 0.00001 -0.00001 0.00000 1.85633 A7 2.18765 0.00000 -0.00002 -0.00002 -0.00004 2.18761 A8 2.05377 0.00000 0.00002 0.00001 0.00003 2.05380 A9 2.03600 0.00000 0.00000 0.00000 0.00000 2.03601 A10 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A11 2.09680 0.00000 -0.00001 0.00000 -0.00002 2.09678 A12 2.08103 0.00000 0.00001 0.00000 0.00002 2.08105 A13 2.11708 0.00000 0.00000 0.00000 0.00000 2.11708 A14 2.10354 0.00000 0.00001 0.00000 0.00001 2.10355 A15 2.06155 0.00000 -0.00001 0.00000 -0.00002 2.06154 A16 2.05635 0.00000 0.00000 0.00000 0.00000 2.05636 A17 2.09199 0.00000 0.00003 0.00002 0.00005 2.09204 A18 2.13091 0.00000 -0.00003 -0.00002 -0.00005 2.13086 A19 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A20 2.22725 0.00000 0.00000 -0.00001 -0.00002 2.22723 A21 1.95562 0.00000 0.00000 0.00002 0.00002 1.95564 A22 2.14625 0.00000 -0.00001 0.00000 -0.00001 2.14624 A23 2.24544 0.00000 -0.00001 -0.00001 -0.00001 2.24542 A24 1.88748 0.00000 0.00001 0.00000 0.00002 1.88750 A25 1.88471 0.00000 -0.00003 -0.00002 -0.00004 1.88467 A26 1.94839 0.00000 0.00003 0.00002 0.00005 1.94844 A27 1.71529 0.00000 0.00001 0.00000 0.00001 1.71530 A28 1.89056 0.00000 0.00000 0.00001 0.00001 1.89057 A29 2.07298 0.00000 -0.00001 -0.00001 -0.00002 2.07296 A30 1.94501 0.00000 0.00000 0.00000 0.00000 1.94501 A31 1.84744 0.00000 -0.00001 0.00001 0.00000 1.84744 A32 1.95920 0.00000 -0.00001 0.00000 0.00000 1.95919 A33 1.91889 0.00000 -0.00001 0.00001 0.00000 1.91889 A34 1.99241 0.00000 -0.00002 -0.00001 -0.00004 1.99238 A35 1.86654 0.00000 0.00001 -0.00002 0.00000 1.86653 A36 1.87705 0.00000 0.00003 0.00001 0.00004 1.87710 A37 1.96485 0.00000 0.00000 -0.00001 -0.00001 1.96484 A38 1.89294 0.00000 -0.00001 0.00004 0.00003 1.89297 A39 1.88624 0.00000 -0.00003 0.00000 -0.00003 1.88621 A40 1.87091 0.00000 0.00002 -0.00002 0.00000 1.87091 A41 1.92878 0.00000 0.00002 -0.00001 0.00001 1.92880 A42 1.91983 0.00000 0.00000 0.00000 0.00000 1.91983 A43 2.02032 0.00000 -0.00004 0.00000 -0.00004 2.02028 A44 1.96806 0.00000 -0.00002 -0.00001 -0.00003 1.96802 A45 1.97442 0.00000 -0.00003 0.00001 -0.00002 1.97440 A46 1.93599 0.00000 -0.00002 -0.00002 -0.00004 1.93595 A47 1.88046 0.00000 0.00001 -0.00001 0.00000 1.88046 A48 1.96401 0.00000 -0.00002 0.00001 0.00000 1.96401 A49 1.90723 0.00000 0.00000 0.00001 0.00001 1.90724 A50 1.92646 0.00000 0.00002 0.00001 0.00003 1.92649 A51 1.84628 0.00000 0.00001 0.00000 0.00001 1.84629 A52 1.95403 0.00000 0.00002 -0.00001 0.00001 1.95404 A53 1.90729 0.00000 -0.00001 0.00001 0.00000 1.90729 A54 1.91458 0.00000 0.00001 -0.00002 -0.00001 1.91457 A55 1.92177 0.00000 -0.00002 0.00000 -0.00002 1.92175 A56 1.89397 0.00000 0.00000 0.00002 0.00002 1.89399 A57 1.87028 0.00000 0.00001 0.00000 0.00001 1.87029 A58 1.91671 0.00000 0.00001 -0.00002 -0.00001 1.91670 A59 1.97969 0.00000 -0.00002 0.00001 -0.00001 1.97968 A60 1.92041 0.00000 -0.00001 0.00000 -0.00001 1.92041 A61 1.88479 0.00000 0.00001 0.00000 0.00001 1.88480 A62 1.87882 0.00000 0.00001 0.00000 0.00001 1.87883 A63 1.88028 0.00000 0.00000 0.00000 0.00001 1.88029 A64 2.14375 0.00000 -0.00003 0.00000 -0.00003 2.14372 A65 2.05358 0.00000 0.00001 0.00000 0.00001 2.05358 A66 2.08534 0.00000 0.00002 0.00001 0.00003 2.08537 A67 2.18387 0.00000 -0.00003 -0.00001 -0.00004 2.18383 A68 2.10150 0.00000 0.00004 0.00000 0.00004 2.10154 A69 1.99638 0.00000 -0.00001 0.00000 -0.00001 1.99638 A70 2.02520 0.00001 0.00002 0.00000 0.00002 2.02522 A71 1.90665 0.00000 -0.00006 -0.00001 -0.00007 1.90658 A72 1.85312 0.00000 0.00001 0.00000 0.00001 1.85313 A73 1.86951 0.00000 0.00001 -0.00004 -0.00003 1.86948 A74 1.93761 0.00000 0.00001 -0.00001 0.00001 1.93762 A75 1.86603 0.00001 0.00000 0.00007 0.00007 1.86610 A76 1.99386 0.00000 -0.00002 0.00000 -0.00002 1.99384 A77 1.97407 0.00000 0.00003 0.00001 0.00004 1.97411 A78 1.82296 0.00000 0.00001 0.00003 0.00003 1.82299 A79 1.90402 0.00000 0.00001 -0.00001 0.00001 1.90402 A80 1.92271 0.00000 0.00002 -0.00004 -0.00002 1.92269 A81 1.83803 0.00000 -0.00005 0.00001 -0.00004 1.83799 A82 1.84373 0.00000 0.00002 -0.00001 0.00001 1.84373 A83 2.02658 -0.00003 -0.00006 -0.00001 -0.00007 2.02651 A84 2.16020 -0.00001 -0.00002 -0.00001 -0.00003 2.16017 A85 1.92437 0.00000 0.00000 0.00000 -0.00001 1.92437 A86 2.19860 0.00001 0.00003 0.00001 0.00004 2.19864 A87 1.89810 0.00000 -0.00008 -0.00003 -0.00011 1.89800 A88 1.93114 0.00000 0.00003 0.00002 0.00004 1.93119 A89 1.91362 0.00000 0.00002 0.00001 0.00003 1.91365 A90 1.87510 0.00000 0.00000 0.00000 0.00001 1.87510 A91 1.92085 0.00000 -0.00001 -0.00003 -0.00003 1.92082 A92 1.92455 0.00000 0.00003 0.00002 0.00006 1.92460 A93 2.04932 0.00001 -0.00003 0.00001 -0.00002 2.04930 A94 2.16020 0.00000 -0.00001 0.00000 -0.00001 2.16019 A95 1.91807 0.00000 0.00000 0.00000 0.00000 1.91807 A96 2.20488 0.00000 0.00001 0.00000 0.00001 2.20489 A97 1.90784 0.00000 0.00000 0.00000 0.00001 1.90785 A98 1.93486 0.00000 0.00002 0.00000 0.00003 1.93489 A99 1.90925 0.00000 -0.00002 0.00000 -0.00003 1.90923 A100 1.92819 0.00000 0.00002 0.00000 0.00002 1.92821 A101 1.90411 0.00000 -0.00003 -0.00001 -0.00004 1.90408 A102 1.87911 0.00000 0.00001 0.00000 0.00001 1.87912 D1 2.99308 0.00000 0.00008 0.00005 0.00013 2.99321 D2 -0.26789 0.00000 0.00005 0.00005 0.00009 -0.26780 D3 -1.17292 0.00000 0.00009 0.00003 0.00012 -1.17280 D4 1.84929 0.00000 0.00006 0.00003 0.00009 1.84938 D5 0.86652 0.00000 0.00011 0.00001 0.00012 0.86664 D6 -2.39445 0.00000 0.00008 0.00001 0.00009 -2.39437 D7 0.81915 0.00000 -0.00005 -0.00003 -0.00009 0.81906 D8 2.88639 0.00000 -0.00004 -0.00003 -0.00007 2.88632 D9 -1.31600 0.00000 -0.00006 -0.00001 -0.00008 -1.31607 D10 -1.28896 0.00000 -0.00006 -0.00001 -0.00007 -1.28903 D11 0.77829 0.00000 -0.00004 -0.00001 -0.00006 0.77823 D12 2.85908 0.00000 -0.00007 0.00001 -0.00006 2.85902 D13 2.97112 0.00000 -0.00005 -0.00002 -0.00007 2.97105 D14 -1.24482 0.00000 -0.00004 -0.00001 -0.00005 -1.24488 D15 0.83597 0.00000 -0.00007 0.00001 -0.00006 0.83591 D16 2.99782 0.00000 -0.00004 -0.00002 -0.00006 2.99776 D17 -0.12705 0.00000 -0.00003 -0.00002 -0.00005 -0.12709 D18 -0.02548 0.00000 -0.00001 -0.00002 -0.00003 -0.02551 D19 3.13284 0.00000 0.00000 -0.00002 -0.00002 3.13282 D20 -2.91880 0.00000 0.00003 0.00004 0.00007 -2.91873 D21 0.11478 0.00000 0.00001 -0.00004 -0.00003 0.11475 D22 0.11388 0.00000 0.00000 0.00004 0.00003 0.11391 D23 -3.13573 0.00000 -0.00002 -0.00004 -0.00006 -3.13579 D24 -0.04761 0.00000 0.00001 -0.00001 0.00000 -0.04761 D25 -3.13979 0.00000 0.00003 0.00000 0.00003 -3.13976 D26 3.07741 0.00000 0.00000 -0.00001 -0.00001 3.07739 D27 -0.01478 0.00000 0.00002 -0.00001 0.00001 -0.01476 D28 0.03540 0.00000 0.00001 0.00002 0.00003 0.03543 D29 -3.01305 0.00000 0.00000 0.00002 0.00002 -3.01303 D30 3.12874 0.00000 -0.00002 0.00001 0.00000 3.12874 D31 0.08028 0.00000 -0.00002 0.00001 0.00000 0.08028 D32 0.04968 0.00000 -0.00002 0.00000 -0.00002 0.04966 D33 -3.02089 0.00000 -0.00002 0.00000 -0.00001 -3.02090 D34 3.09593 0.00000 -0.00001 0.00000 -0.00001 3.09592 D35 0.02536 0.00000 -0.00001 0.00000 -0.00001 0.02536 D36 -2.04887 0.00001 0.00093 0.00017 0.00110 -2.04777 D37 1.18996 0.00001 0.00092 0.00017 0.00109 1.19106 D38 -0.12902 0.00000 0.00002 -0.00003 -0.00001 -0.12902 D39 3.10129 0.00000 0.00003 0.00004 0.00007 3.10136 D40 2.95189 0.00000 0.00002 -0.00003 -0.00002 2.95187 D41 -0.10099 0.00000 0.00003 0.00003 0.00006 -0.10093 D42 2.78879 0.00000 0.00002 -0.00001 0.00001 2.78880 D43 -0.28660 0.00000 0.00002 0.00000 0.00002 -0.28658 D44 -0.47327 0.00000 -0.00006 0.00000 -0.00006 -0.47332 D45 1.60310 0.00000 -0.00006 0.00001 -0.00005 1.60305 D46 -2.63681 0.00000 -0.00004 0.00002 -0.00003 -2.63684 D47 2.57301 0.00000 -0.00008 -0.00007 -0.00014 2.57286 D48 -1.63381 0.00000 -0.00008 -0.00006 -0.00013 -1.63395 D49 0.40946 0.00000 -0.00006 -0.00005 -0.00011 0.40935 D50 0.92794 0.00000 0.00005 0.00003 0.00008 0.92802 D51 -1.25647 0.00000 0.00009 0.00004 0.00013 -1.25635 D52 2.93805 0.00000 0.00006 0.00002 0.00008 2.93813 D53 -1.18483 0.00000 0.00004 0.00001 0.00004 -1.18479 D54 2.91394 0.00000 0.00007 0.00002 0.00009 2.91403 D55 0.82529 0.00000 0.00004 0.00000 0.00004 0.82533 D56 2.85736 0.00000 0.00005 0.00001 0.00005 2.85742 D57 0.67295 0.00000 0.00008 0.00002 0.00010 0.67305 D58 -1.41570 0.00000 0.00005 0.00000 0.00005 -1.41565 D59 -1.70298 0.00000 -0.00003 -0.00002 -0.00005 -1.70302 D60 0.43086 0.00000 -0.00005 -0.00002 -0.00007 0.43079 D61 2.47651 0.00000 -0.00005 -0.00002 -0.00006 2.47644 D62 0.36990 0.00000 -0.00005 -0.00002 -0.00006 0.36984 D63 2.50374 0.00000 -0.00007 -0.00002 -0.00009 2.50365 D64 -1.73380 0.00000 -0.00006 -0.00002 -0.00008 -1.73388 D65 2.68138 0.00000 -0.00006 -0.00002 -0.00008 2.68129 D66 -1.46797 0.00000 -0.00009 -0.00002 -0.00011 -1.46808 D67 0.57767 0.00000 -0.00008 -0.00002 -0.00010 0.57757 D68 1.53606 0.00000 0.00009 0.00002 0.00011 1.53617 D69 -2.55502 0.00000 0.00012 0.00002 0.00013 -2.55488 D70 -0.56571 0.00000 0.00007 0.00004 0.00012 -0.56559 D71 -0.48576 0.00000 0.00012 0.00004 0.00016 -0.48561 D72 1.70634 0.00000 0.00014 0.00004 0.00018 1.70653 D73 -2.58753 0.00000 0.00010 0.00007 0.00017 -2.58736 D74 -2.70124 0.00000 0.00013 0.00004 0.00016 -2.70108 D75 -0.50913 0.00000 0.00015 0.00004 0.00019 -0.50894 D76 1.48017 0.00000 0.00011 0.00006 0.00018 1.48035 D77 -1.18061 0.00000 0.00000 -0.00002 -0.00002 -1.18063 D78 3.02245 0.00000 0.00000 -0.00006 -0.00005 3.02240 D79 0.93037 0.00000 -0.00002 -0.00003 -0.00005 0.93031 D80 0.98313 0.00000 -0.00003 -0.00002 -0.00005 0.98308 D81 -1.09700 0.00000 -0.00002 -0.00006 -0.00008 -1.09708 D82 3.09411 0.00000 -0.00005 -0.00004 -0.00008 3.09402 D83 3.05695 0.00000 0.00001 -0.00003 -0.00002 3.05693 D84 0.97682 0.00000 0.00001 -0.00007 -0.00005 0.97677 D85 -1.11526 0.00000 -0.00001 -0.00005 -0.00005 -1.11531 D86 -0.41926 0.00000 -0.00007 -0.00003 -0.00010 -0.41936 D87 2.75731 0.00000 -0.00014 -0.00001 -0.00015 2.75716 D88 -2.52171 0.00000 -0.00004 -0.00003 -0.00007 -2.52178 D89 0.65486 0.00000 -0.00011 -0.00001 -0.00012 0.65474 D90 1.69363 0.00000 -0.00006 -0.00001 -0.00007 1.69356 D91 -1.41298 0.00000 -0.00014 0.00002 -0.00012 -1.41311 D92 2.31198 0.00000 0.00002 0.00004 0.00007 2.31205 D93 -1.65900 0.00000 -0.00008 0.00004 -0.00004 -1.65904 D94 0.15488 0.00000 0.00003 0.00006 0.00008 0.15496 D95 2.46709 0.00000 -0.00008 0.00006 -0.00002 2.46706 D96 -1.90752 0.00000 -0.00001 0.00009 0.00008 -1.90744 D97 0.40469 0.00000 -0.00012 0.00009 -0.00003 0.40466 D98 -1.00228 0.00000 -0.00005 -0.00007 -0.00011 -1.00240 D99 -3.08909 0.00000 -0.00005 -0.00006 -0.00010 -3.08919 D100 1.16556 0.00000 -0.00005 -0.00006 -0.00011 1.16545 D101 2.97164 0.00000 0.00006 -0.00006 0.00000 2.97164 D102 0.88484 0.00000 0.00006 -0.00005 0.00001 0.88485 D103 -1.14370 0.00000 0.00005 -0.00005 0.00000 -1.14369 D104 2.96871 0.00000 0.00005 -0.00002 0.00003 2.96874 D105 -1.20386 0.00000 0.00005 -0.00002 0.00003 -1.20383 D106 0.90361 0.00000 0.00004 -0.00001 0.00003 0.90365 D107 -0.97998 0.00000 -0.00006 -0.00002 -0.00008 -0.98007 D108 1.13063 0.00000 -0.00005 -0.00003 -0.00008 1.13054 D109 -3.04508 0.00000 -0.00006 -0.00002 -0.00008 -3.04516 D110 0.69568 0.00000 0.00007 0.00004 0.00011 0.69579 D111 -1.42986 0.00000 0.00008 0.00004 0.00012 -1.42975 D112 2.81132 0.00000 0.00009 0.00002 0.00011 2.81143 D113 2.76638 0.00000 0.00007 0.00002 0.00009 2.76647 D114 0.64084 0.00000 0.00009 0.00001 0.00010 0.64094 D115 -1.40116 0.00000 0.00009 0.00000 0.00009 -1.40107 D116 -1.49339 0.00000 0.00009 0.00003 0.00012 -1.49326 D117 2.66425 0.00000 0.00011 0.00003 0.00013 2.66439 D118 0.62225 0.00000 0.00011 0.00001 0.00012 0.62238 D119 -0.03042 0.00000 -0.00016 -0.00003 -0.00019 -0.03061 D120 -3.11127 0.00000 -0.00005 0.00000 -0.00005 -3.11132 D121 3.07558 0.00000 -0.00008 -0.00005 -0.00013 3.07545 D122 -0.00527 0.00000 0.00002 -0.00002 0.00000 -0.00526 D123 0.23457 0.00000 0.00036 0.00009 0.00045 0.23502 D124 -1.88008 0.00000 0.00038 0.00015 0.00053 -1.87955 D125 2.39650 0.00000 0.00040 0.00008 0.00048 2.39698 D126 -2.96454 0.00000 0.00026 0.00006 0.00032 -2.96422 D127 1.20399 0.00000 0.00028 0.00013 0.00040 1.20440 D128 -0.80261 0.00000 0.00030 0.00005 0.00035 -0.80226 D129 0.03435 0.00000 -0.00031 -0.00009 -0.00040 0.03395 D130 -2.19412 0.00000 -0.00034 -0.00010 -0.00044 -2.19456 D131 2.07956 0.00000 -0.00030 -0.00008 -0.00038 2.07918 D132 2.16873 0.00000 -0.00036 -0.00013 -0.00050 2.16823 D133 -0.05974 0.00000 -0.00040 -0.00014 -0.00054 -0.06028 D134 -2.06925 0.00000 -0.00036 -0.00012 -0.00048 -2.06973 D135 -2.08310 0.00000 -0.00035 -0.00008 -0.00043 -2.08353 D136 1.97162 0.00000 -0.00039 -0.00009 -0.00047 1.97115 D137 -0.03789 0.00000 -0.00034 -0.00007 -0.00041 -0.03830 D138 2.73195 0.00000 0.00020 0.00026 0.00046 2.73241 D139 -1.33564 0.00000 0.00024 0.00025 0.00050 -1.33514 D140 0.69786 0.00000 0.00026 0.00024 0.00050 0.69836 D141 0.54397 0.00000 -0.00006 -0.00003 -0.00009 0.54388 D142 -1.60471 0.00000 -0.00005 -0.00003 -0.00008 -1.60478 D143 2.62766 0.00000 -0.00004 0.00000 -0.00005 2.62761 D144 -0.11490 0.00000 -0.00016 -0.00001 -0.00016 -0.11506 D145 3.02152 0.00000 -0.00023 -0.00003 -0.00027 3.02126 D146 -1.16393 0.00000 -0.00054 -0.00032 -0.00086 -1.16479 D147 0.89171 0.00000 -0.00057 -0.00032 -0.00089 0.89082 D148 3.01822 0.00000 -0.00050 -0.00027 -0.00077 3.01746 D149 1.97235 0.00000 -0.00062 -0.00034 -0.00097 1.97138 D150 -2.25519 0.00000 -0.00065 -0.00035 -0.00100 -2.25619 D151 -0.12868 0.00000 -0.00058 -0.00030 -0.00088 -0.12955 D152 0.06132 0.00000 -0.00003 -0.00001 -0.00004 0.06128 D153 -3.07167 0.00000 -0.00002 0.00000 -0.00002 -3.07169 D154 -2.92781 0.00000 0.00054 0.00003 0.00057 -2.92725 D155 -0.79816 0.00000 0.00057 0.00004 0.00061 -0.79754 D156 1.27147 0.00000 0.00059 0.00004 0.00063 1.27210 D157 0.22266 0.00000 0.00054 0.00004 0.00058 0.22324 D158 2.35232 0.00000 0.00058 0.00005 0.00063 2.35294 D159 -1.86124 0.00000 0.00059 0.00005 0.00064 -1.86060 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004035 0.001800 NO RMS Displacement 0.000586 0.001200 YES Predicted change in Energy=-1.382873D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007699 0.249319 -0.070489 2 6 0 -0.042005 0.180648 1.441999 3 6 0 1.085212 0.182207 2.281764 4 6 0 0.940151 0.288059 3.668362 5 6 0 -0.318694 0.451767 4.257234 6 6 0 -1.427188 0.462927 3.423105 7 6 0 -1.277557 0.256503 2.061053 8 6 0 -2.654141 0.267502 1.428089 9 6 0 -2.521107 0.851987 0.013384 10 6 0 -1.406961 0.015789 -0.690268 11 1 0 -1.378660 0.333551 -1.746573 12 7 0 -1.711835 -1.431366 -0.604553 13 6 0 -3.032221 -1.770821 -0.090344 14 6 0 -3.245873 -1.174357 1.310356 15 1 0 -2.785494 -1.816609 2.066844 16 1 0 -4.323073 -1.150178 1.518260 17 1 0 -3.097256 -2.863463 -0.032147 18 1 0 -3.848010 -1.455905 -0.772858 19 6 0 -1.370828 -2.150066 -1.818976 20 1 0 -1.447644 -3.229286 -1.645954 21 1 0 -2.020876 -1.894135 -2.679954 22 1 0 -0.336115 -1.932472 -2.105809 23 6 0 -2.260630 2.331298 0.031215 24 6 0 -2.607878 3.114634 1.054114 25 6 0 -3.326557 2.653527 2.291831 26 6 0 -3.392345 1.097000 2.512866 27 1 0 -4.432633 0.799261 2.644830 28 8 0 -2.726818 0.737365 3.762339 29 1 0 -4.359603 3.019847 2.267352 30 8 0 -2.675371 3.306937 3.401875 31 6 0 -3.416534 3.446717 4.531775 32 8 0 -4.591491 3.164635 4.604966 33 6 0 -2.563548 3.987608 5.652438 34 1 0 -1.815267 3.233522 5.920940 35 1 0 -2.024801 4.883625 5.329398 36 1 0 -3.191798 4.214683 6.514642 37 1 0 -2.425479 4.186540 1.013625 38 1 0 -1.796418 2.773750 -0.849452 39 1 0 -3.450853 0.685719 -0.550202 40 8 0 -0.417898 0.708285 5.626386 41 6 0 -1.069238 -0.226042 6.401188 42 8 0 -1.497573 -1.267089 5.975199 43 6 0 -1.163931 0.263653 7.824893 44 1 0 -1.477870 -0.558497 8.468934 45 1 0 -0.205736 0.669216 8.161796 46 1 0 -1.905144 1.068731 7.884221 47 1 0 1.812157 0.290808 4.315540 48 1 0 2.083253 0.116408 1.855815 49 1 0 0.370591 1.237843 -0.371653 50 1 0 0.689210 -0.488034 -0.486683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514434 0.000000 3 C 2.594620 1.405641 0.000000 4 C 3.857321 2.435746 1.398178 0.000000 5 C 4.343604 2.841763 2.438462 1.399379 0.000000 6 C 3.777006 2.433762 2.773737 2.386424 1.387319 7 C 2.481141 1.384042 2.374218 2.739099 2.404321 8 C 3.041335 2.613617 3.836508 4.235348 3.673190 9 C 2.586013 2.938977 4.312736 5.065292 4.798027 10 C 1.548094 2.537094 3.882215 4.957895 5.084504 11 H 2.166999 3.460783 4.724518 5.890711 6.097803 12 N 2.452346 3.094397 4.331041 5.314814 5.396666 13 C 3.637181 3.885576 5.137555 5.843509 5.586104 14 C 3.797282 3.481112 4.641357 5.022116 4.460577 15 H 4.068463 3.450536 4.361631 4.568907 4.003553 16 H 4.806783 4.483799 5.622076 5.864553 5.109134 17 H 4.385914 4.557881 5.667745 6.318743 6.091793 18 H 4.260176 4.697827 6.029164 6.759610 6.434059 19 C 3.266860 4.222790 5.318618 6.433969 6.693045 20 H 4.081204 4.810294 5.786244 6.805530 7.047859 21 H 3.931486 5.021071 6.211089 7.336945 7.518328 22 H 3.001766 4.139893 5.073740 6.316697 6.795088 23 C 3.069312 3.396749 4.569270 5.258200 5.016273 24 C 4.029354 3.916942 4.872901 5.235678 4.753020 25 C 4.730284 4.198289 5.056801 5.069031 4.214000 26 C 4.341441 3.634727 4.575891 4.556323 3.592559 27 H 5.220674 4.594247 5.564099 5.493246 4.432279 28 O 4.724655 3.591954 4.126970 3.695588 2.474984 29 H 5.663955 5.232964 6.139904 6.124777 5.184941 30 O 5.340675 4.533146 5.016031 4.717694 3.799679 31 C 6.559294 5.621510 5.998774 5.450074 4.317605 32 O 7.167293 6.293359 6.820345 6.304838 5.073201 33 C 7.297881 6.211194 6.257473 5.468009 4.414537 34 H 6.933252 5.703106 5.564791 4.619760 3.570127 35 H 7.396233 6.415710 6.408087 5.715698 4.868439 36 H 8.320249 7.205994 7.243683 6.371239 5.245012 37 H 4.745806 4.680985 5.474287 5.794243 5.376623 38 H 3.190463 3.879805 4.982409 5.837646 5.801165 39 H 3.503695 3.980478 5.371168 6.102076 5.742525 40 O 5.730034 4.234240 3.704402 2.419658 1.396502 41 C 6.575366 5.080764 4.666688 3.430784 2.370502 42 O 6.408553 4.976397 4.734205 3.698983 2.701041 43 C 7.979607 6.481277 5.982605 4.658809 3.671240 44 H 8.702627 7.210123 6.737886 5.441413 4.483608 45 H 8.245366 6.739525 6.039744 4.652880 3.912244 46 H 8.218828 6.764777 6.412151 5.145738 4.006557 47 H 4.748773 3.421592 2.162519 1.085929 2.137717 48 H 2.846119 2.166123 1.087128 2.149761 3.413009 49 H 1.100447 2.139446 2.943752 4.189059 4.745485 50 H 1.096627 2.168323 2.875820 4.234347 4.940025 6 7 8 9 10 6 C 0.000000 7 C 1.385708 0.000000 8 C 2.350254 1.515172 0.000000 9 C 3.601975 2.468596 1.536460 0.000000 10 C 4.137654 2.764861 2.471084 1.560666 0.000000 11 H 5.171525 3.809747 3.421943 2.161345 1.103428 12 N 4.459978 3.184801 2.811713 2.500094 1.481402 13 C 4.462072 3.437644 2.569697 2.674157 2.488645 14 C 3.232959 2.546600 1.562999 2.512666 2.966571 15 H 2.980054 2.563533 2.183754 3.377573 3.586043 16 H 3.823178 3.398314 2.191639 3.085514 3.839373 17 H 5.078658 4.174564 3.483042 3.760132 3.402986 18 H 5.210413 4.191733 3.039675 2.775826 2.851566 19 C 5.857502 4.566716 4.246758 3.700406 2.442583 20 H 6.271221 5.091322 4.809667 4.534591 3.383120 21 H 6.569288 5.258794 4.685052 3.878851 2.825518 22 H 6.123502 4.800069 4.764616 4.125335 2.635562 23 C 3.961106 3.064547 2.522967 1.502174 2.571161 24 C 3.746692 3.309470 2.871960 2.492031 3.753387 25 C 3.112252 3.161864 2.625131 3.014236 4.419890 26 C 2.256641 2.320108 1.552338 2.658288 3.920566 27 H 3.122745 3.254211 2.219519 3.252879 4.570712 28 O 1.370925 2.286036 2.382179 3.756343 4.699830 29 H 4.058653 4.144591 3.344902 3.627679 5.146842 30 O 3.105930 3.613424 3.624148 4.187177 5.402421 31 C 3.753618 4.566963 4.507939 5.286801 6.563489 32 O 4.325371 5.090273 4.715851 5.542333 6.935126 33 C 4.322571 5.336006 5.629611 6.452352 7.572514 34 H 3.750464 4.904131 5.448550 6.408520 7.364006 35 H 4.851150 5.714079 6.076583 6.690323 7.766204 36 H 5.171762 6.258272 6.460831 7.350096 8.528018 37 H 4.546150 4.226112 3.947521 3.482653 4.619069 38 H 4.871445 3.882884 3.493445 2.227742 2.789869 39 H 4.464530 3.424338 2.173313 1.099864 2.155440 40 O 2.435838 3.695229 4.777108 5.995825 6.431011 41 C 3.077626 4.371844 5.242825 6.638834 7.103611 42 O 3.084005 4.205981 4.936479 6.409472 6.788404 43 C 4.414153 5.764964 6.568093 7.950329 8.522234 44 H 5.148424 6.462607 7.186055 8.635632 9.177463 45 H 4.897927 6.207915 7.176272 8.472955 8.957062 46 H 4.527360 5.912940 6.548633 7.897877 8.653250 47 H 3.364435 3.824947 5.318433 6.131937 5.957891 48 H 3.860009 3.369984 4.759062 5.013557 4.321371 49 H 4.269976 3.097980 3.650977 2.942628 2.180509 50 H 4.546418 3.303554 3.926217 3.514522 2.165460 11 12 13 14 15 11 H 0.000000 12 N 2.128414 0.000000 13 C 3.147339 1.457072 0.000000 14 C 3.886526 2.467023 1.537328 0.000000 15 H 4.598317 2.904741 2.171734 1.093942 0.000000 16 H 4.640060 3.376976 2.153858 1.097346 1.763299 17 H 4.014191 2.073148 1.096122 2.162748 2.366192 18 H 3.201244 2.142936 1.109283 2.186691 3.053351 19 C 2.484684 1.451770 2.427390 3.776310 4.148743 20 H 3.564925 2.094475 2.656675 4.024441 4.191702 21 H 2.499245 2.148709 2.782823 4.235713 4.808611 22 H 2.520082 2.097017 3.370047 4.551001 4.839826 23 C 2.815918 3.855258 4.175824 3.859601 4.650204 24 C 4.133915 4.921401 5.035625 4.343747 5.037293 25 C 5.048297 5.261437 5.033513 3.952531 4.508380 26 C 4.772903 4.351443 3.889832 2.574208 3.009373 27 H 5.369177 4.789252 4.005953 2.661652 3.144823 28 O 5.685834 4.980294 4.607324 3.152193 3.066094 29 H 5.675721 5.922146 5.501925 4.443826 5.090121 30 O 6.085146 6.279441 6.173051 4.978144 5.295768 31 C 7.298108 7.285846 6.981001 5.635689 5.846084 32 O 7.660246 7.520288 6.988275 5.611773 5.875073 33 C 8.336754 8.321096 8.146085 6.779759 6.826030 34 H 8.209215 8.022091 7.915805 6.537088 6.426447 35 H 8.437418 8.671149 8.641189 7.371761 7.491064 36 H 9.305823 9.206036 8.915019 7.491947 7.504964 37 H 4.853869 5.889707 6.089091 5.431419 6.105463 38 H 2.633234 4.213091 4.770385 4.727921 5.527608 39 H 2.418535 2.740290 2.534031 2.638859 3.681478 40 O 7.444730 6.713939 6.757340 5.492713 4.964971 41 C 8.172815 7.137657 6.955547 5.617260 4.925645 42 O 7.886821 6.585289 6.276918 4.982560 4.151620 43 C 9.574130 8.615617 8.383351 6.988673 6.333410 44 H 10.254862 9.118378 8.783336 7.399349 6.654283 45 H 9.983196 9.139457 9.057628 7.719031 7.069860 46 H 9.673152 8.851392 8.539733 7.074228 6.553020 47 H 6.850719 6.292195 6.865138 6.063127 5.535001 48 H 5.000919 4.780345 5.789407 5.510279 5.242688 49 H 2.401672 3.393437 4.550859 4.661188 5.023626 50 H 2.557032 2.582399 3.956220 4.380099 4.512115 16 17 18 19 20 16 H 0.000000 17 H 2.615671 0.000000 18 H 2.359741 1.758837 0.000000 19 C 4.566472 2.585004 2.777166 0.000000 20 H 4.754264 2.336539 3.109491 1.095698 0.000000 21 H 4.845470 3.018124 2.677215 1.108759 1.783361 22 H 5.444419 3.576411 3.786461 1.095560 1.768810 23 C 4.311107 5.262081 4.184401 4.929257 5.864634 24 C 4.620167 6.095662 5.075981 6.123888 6.991554 25 C 4.007447 5.990880 5.152831 6.618014 7.324203 26 C 2.627794 4.716931 4.185802 5.778825 6.308280 27 H 2.254213 4.729164 4.136200 6.164312 6.599256 28 O 3.338673 5.244170 5.160961 6.428611 6.827901 29 H 4.236931 6.441627 5.434791 7.235941 7.927492 30 O 5.111634 7.074202 6.441129 7.664072 8.349257 31 C 5.570864 7.794209 7.236090 8.708669 9.306442 32 O 5.312006 7.750711 7.129035 8.937882 9.478396 33 C 6.825262 8.918326 8.518574 9.742466 10.324501 34 H 6.699963 8.617190 8.421977 9.438582 9.957957 35 H 7.497573 9.482283 8.986170 10.049862 10.714847 36 H 7.417907 9.642072 9.257097 10.643080 11.182579 37 H 5.686482 7.158734 6.087060 7.020576 7.938765 38 H 5.233283 5.842802 4.701582 5.036374 6.065682 39 H 2.899969 3.604180 2.189490 3.738712 4.532194 40 O 5.964978 7.208005 7.576259 8.031915 8.333772 41 C 5.940072 7.242696 7.791090 8.447717 8.597625 42 O 5.278391 6.418380 7.148180 7.845054 7.869859 43 C 7.193936 8.674657 9.169650 9.943493 10.098419 44 H 7.533733 8.955650 9.582987 10.410843 10.461596 45 H 8.024913 9.379841 9.879795 10.436552 10.626976 46 H 7.162080 8.919202 9.224615 10.237098 10.464535 47 H 6.895089 7.276960 7.808988 7.329498 7.652240 48 H 6.539051 6.267511 6.675475 5.529165 5.993604 49 H 5.595078 5.381630 5.021338 4.074949 4.988493 50 H 5.438861 4.492949 4.648122 2.963294 3.663948 21 22 23 24 25 21 H 0.000000 22 H 1.780319 0.000000 23 C 5.026151 5.142992 0.000000 24 C 6.274998 6.373328 1.334361 0.000000 25 C 6.863285 7.022348 2.520003 1.503682 0.000000 26 C 6.147617 6.312718 2.993804 2.610400 1.573519 27 H 6.436170 6.841959 3.727696 3.349785 2.187765 28 O 6.994733 6.875948 4.084023 3.605556 2.488726 29 H 7.354774 7.735532 3.143262 2.132948 1.096346 30 O 8.029206 7.953497 3.533445 2.356590 1.443324 31 C 9.081937 9.081970 4.778631 3.585851 2.377939 32 O 9.234136 9.440510 5.200631 4.067648 2.685495 33 C 10.213626 10.009955 5.867987 4.680666 3.695353 34 H 10.015514 9.659404 5.975050 4.932378 3.973767 35 H 10.492271 10.227078 5.885638 4.663406 3.986818 36 H 11.100870 10.966067 6.815353 5.600753 4.504165 37 H 7.126067 7.179040 2.105761 1.088068 2.189950 38 H 5.018991 5.085219 1.089417 2.097196 3.496203 39 H 3.638176 4.356195 2.112487 3.030521 3.459027 40 O 8.850842 8.171115 6.110300 5.611790 4.833582 41 C 9.281987 8.707375 6.966776 6.489894 5.502202 42 O 8.693601 8.191117 6.990106 6.682016 5.681867 43 C 10.758355 10.204268 8.137526 7.487090 6.403376 44 H 11.241730 10.724579 8.953141 8.351549 7.203565 45 H 11.287562 10.592899 8.549355 7.891103 6.937832 46 H 10.972409 10.548449 7.961793 7.164489 5.983880 47 H 8.270614 7.126834 6.253530 6.176375 6.007015 48 H 6.438894 5.074023 5.206172 5.624837 5.991087 49 H 4.566909 3.682069 2.877719 3.798214 4.771500 50 H 3.759272 2.399846 4.113200 5.120944 5.806543 26 27 28 29 30 26 C 0.000000 27 H 1.090074 0.000000 28 O 1.460633 2.040212 0.000000 29 H 2.166381 2.253625 3.179732 0.000000 30 O 2.487611 3.154287 2.595241 2.050903 0.000000 31 C 3.098023 3.406177 2.899711 2.489821 1.358504 32 O 3.176468 3.076095 3.174691 2.353545 2.266979 33 C 4.347348 4.764949 3.763404 3.952365 2.353901 34 H 4.320518 4.848621 3.423636 4.457355 2.662866 35 H 4.913406 5.448540 4.487758 4.277978 2.573816 36 H 5.076848 5.308505 4.459049 4.564085 3.283294 37 H 3.567605 4.261825 4.420751 2.583377 2.557321 38 H 4.082113 4.801900 5.126511 4.042888 4.373857 39 H 3.091109 3.344400 4.373202 3.769958 4.805316 40 O 4.323476 5.001604 2.967596 5.671284 4.098490 41 C 4.718720 5.145280 3.261786 6.200879 4.904843 42 O 4.600742 4.896502 3.228874 6.349580 5.378746 43 C 5.820475 6.148524 4.378512 6.978194 5.577554 44 H 6.471526 6.670407 5.038965 7.718067 6.484649 45 H 6.499839 6.951294 5.071068 7.584495 5.976079 46 H 5.573511 5.823403 4.216024 6.432763 5.068948 47 H 5.566546 6.484382 4.594316 7.052188 5.483587 48 H 5.601379 6.598909 5.211257 7.078821 5.934162 49 H 4.743414 5.688804 5.189828 5.702159 5.272433 50 H 5.307422 6.139771 5.587937 6.736502 6.390861 31 32 33 34 35 31 C 0.000000 32 O 1.210558 0.000000 33 C 1.508653 2.426322 0.000000 34 H 2.130560 3.073102 1.095748 0.000000 35 H 2.153562 3.172952 1.094280 1.765408 0.000000 36 H 2.138233 2.590098 1.090714 1.791647 1.792810 37 H 3.729197 4.316668 4.645129 5.036104 4.390030 38 H 5.659970 6.141326 6.658566 6.786011 6.533139 39 H 5.783664 5.832823 7.082550 7.144376 7.363811 40 O 4.205829 4.949327 3.918986 2.901073 4.483726 41 C 4.742748 5.208587 4.533039 3.571524 5.307592 42 O 5.290165 5.575845 5.371435 4.512136 6.206956 43 C 5.103993 5.525559 4.532806 3.587395 5.320971 44 H 5.941497 6.203758 5.456961 4.580996 6.306546 45 H 5.585767 6.173574 4.782038 3.766656 5.393767 46 H 4.379270 4.728931 3.732853 2.923845 4.592913 47 H 6.111116 7.024910 5.882213 4.939138 6.069936 48 H 6.964149 7.835925 7.140959 6.437398 7.188062 49 H 6.577617 7.287079 7.242931 6.953951 7.178551 50 H 7.584479 8.194675 8.264419 7.821766 8.369431 36 37 38 39 40 36 H 0.000000 37 H 5.554208 0.000000 38 H 7.632381 2.421311 0.000000 39 H 7.901437 3.968965 2.680779 0.000000 40 O 4.558328 6.116061 6.935628 6.881101 0.000000 41 C 4.923228 7.094795 7.880312 7.404405 1.377508 42 O 5.762918 7.431035 7.936847 7.085874 2.278040 43 C 4.630297 7.960774 9.052341 8.691971 2.363831 44 H 5.435077 8.887912 9.901397 9.315876 3.287607 45 H 4.919352 8.270138 9.389458 9.296772 2.544572 46 H 3.664456 7.562841 8.899210 8.583437 2.727571 47 H 6.728478 6.636033 6.772293 7.178487 2.620258 48 H 8.144120 6.132204 5.425106 6.061300 4.563253 49 H 8.305013 4.293229 2.698746 3.865249 6.072777 50 H 9.284198 5.814108 4.116939 4.303703 6.326648 41 42 43 44 45 41 C 0.000000 42 O 1.203626 0.000000 43 C 1.508544 2.424016 0.000000 44 H 2.133795 2.592529 1.090540 0.000000 45 H 2.155659 3.193639 1.093675 1.794419 0.000000 46 H 2.138823 3.044098 1.095933 1.781103 1.767668 47 H 3.594371 4.016942 4.601456 5.366217 4.359905 48 H 5.542192 5.630781 6.796748 7.541249 6.731305 49 H 7.077248 7.074408 8.395664 9.208672 8.571771 50 H 7.113617 6.866212 8.548770 9.214352 8.771337 46 47 48 49 50 46 H 0.000000 47 H 5.211428 0.000000 48 H 7.290810 2.480757 0.000000 49 H 8.565455 4.994474 3.025300 0.000000 50 H 8.900912 4.992890 2.792132 1.758808 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.768122 -0.699428 1.636896 2 6 0 1.368089 -1.165813 1.296453 3 6 0 0.620906 -2.100979 2.033346 4 6 0 -0.724076 -2.334838 1.731296 5 6 0 -1.381008 -1.610373 0.730371 6 6 0 -0.642720 -0.679029 0.014701 7 6 0 0.713413 -0.528834 0.256632 8 6 0 1.252435 0.509215 -0.706519 9 6 0 2.389635 1.264877 -0.001919 10 6 0 3.376684 0.169431 0.509363 11 1 0 4.263262 0.690346 0.909591 12 7 0 3.774517 -0.729060 -0.599238 13 6 0 3.355813 -0.314158 -1.931756 14 6 0 1.828841 -0.150082 -2.001142 15 1 0 1.352594 -1.123016 -2.153783 16 1 0 1.584232 0.470390 -2.872548 17 1 0 3.668597 -1.092282 -2.637569 18 1 0 3.859835 0.616028 -2.265262 19 6 0 5.172589 -1.114982 -0.535252 20 1 0 5.372427 -1.909199 -1.263151 21 1 0 5.870671 -0.278461 -0.740826 22 1 0 5.407924 -1.509189 0.459470 23 6 0 1.881877 2.184343 1.071995 24 6 0 0.641744 2.676862 1.075760 25 6 0 -0.393103 2.423197 0.014720 26 6 0 -0.076369 1.258270 -0.994530 27 1 0 -0.139176 1.641889 -2.012937 28 8 0 -1.103996 0.223889 -0.908011 29 1 0 -0.533406 3.334582 -0.578295 30 8 0 -1.633210 2.180883 0.712292 31 6 0 -2.771008 2.412892 0.007224 32 8 0 -2.788981 2.907846 -1.097379 33 6 0 -3.975326 1.960819 0.795440 34 1 0 -3.943973 0.869751 0.891620 35 1 0 -3.954525 2.379799 1.806119 36 1 0 -4.886713 2.264739 0.279044 37 1 0 0.323796 3.362444 1.858562 38 1 0 2.577680 2.477713 1.857247 39 1 0 2.940443 1.877920 -0.730266 40 8 0 -2.758860 -1.756911 0.556393 41 6 0 -3.195699 -2.265273 -0.647047 42 8 0 -2.458986 -2.642072 -1.521113 43 6 0 -4.703624 -2.259346 -0.689862 44 1 0 -5.042680 -2.855258 -1.537922 45 1 0 -5.121258 -2.648885 0.242857 46 1 0 -5.060186 -1.229978 -0.809579 47 1 0 -1.300302 -3.056434 2.302704 48 1 0 1.081596 -2.640248 2.857240 49 1 0 2.730932 -0.120194 2.571823 50 1 0 3.435580 -1.548727 1.826056 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3099178 0.1692450 0.1372252 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2713.8139057486 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 2.94D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 0.000004 0.000037 Ang= -0.01 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) = -1244.93644110 A.U. after 7 cycles NFock= 7 Conv=0.46D-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 -0.000004688 -0.000003087 -0.000003836 2 6 0.000002203 -0.000001820 0.000000786 3 6 -0.000001553 -0.000004416 -0.000006217 4 6 -0.000001247 -0.000003699 0.000004900 5 6 0.000005070 -0.000003228 0.000001108 6 6 -0.000000346 -0.000001698 -0.000001995 7 6 -0.000004882 -0.000005100 0.000002427 8 6 0.000000375 -0.000000320 -0.000006797 9 6 -0.000005582 0.000010145 0.000011272 10 6 0.000012037 -0.000005137 -0.000004433 11 1 -0.000003167 0.000002117 -0.000000446 12 7 -0.000005671 0.000004597 0.000003957 13 6 -0.000008374 -0.000000038 -0.000002566 14 6 -0.000003533 0.000003452 -0.000000531 15 1 -0.000003833 0.000001304 -0.000001356 16 1 -0.000002532 0.000005652 -0.000000505 17 1 -0.000005550 0.000003059 -0.000002298 18 1 -0.000002204 0.000004537 0.000000166 19 6 -0.000002290 -0.000001787 -0.000002307 20 1 -0.000006270 0.000000546 -0.000001040 21 1 -0.000003777 0.000002198 -0.000000204 22 1 -0.000004773 -0.000000427 -0.000000393 23 6 0.000001468 -0.000000738 -0.000000265 24 6 0.000004103 0.000004361 -0.000000669 25 6 0.000010581 0.000007898 0.000017144 26 6 -0.000002371 0.000001102 0.000001043 27 1 0.000000955 0.000004685 0.000000651 28 8 -0.000002295 0.000004448 -0.000001072 29 1 0.000002034 0.000003688 -0.000001927 30 8 0.000004316 -0.000001689 -0.000013357 31 6 -0.000001873 0.000001468 0.000010219 32 8 0.000008068 0.000002461 -0.000005647 33 6 0.000005947 0.000002582 -0.000000462 34 1 0.000003968 -0.000001370 0.000000989 35 1 0.000007435 -0.000001644 0.000001084 36 1 0.000006115 0.000000595 0.000001352 37 1 0.000006039 0.000001352 0.000002101 38 1 0.000003418 0.000000296 0.000000071 39 1 0.000001632 0.000002577 -0.000001903 40 8 -0.000003078 -0.000004865 0.000000244 41 6 -0.000000199 -0.000000326 -0.000001378 42 8 -0.000002843 -0.000002477 0.000000047 43 6 -0.000000480 -0.000003700 0.000000916 44 1 -0.000002325 -0.000002364 -0.000000427 45 1 -0.000000276 -0.000004283 -0.000000099 46 1 0.000000383 -0.000001401 0.000000191 47 1 -0.000000524 -0.000007357 0.000000125 48 1 -0.000000655 -0.000006672 0.000000267 49 1 0.000001456 -0.000002752 0.000000525 50 1 -0.000000414 -0.000002727 0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017144 RMS 0.000004165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013001 RMS 0.000001545 Search for a local minimum. Step number 36 out of a maximum of 300 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 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= -8.88D-08 DEPred=-1.38D-08 R= 6.42D+00 Trust test= 6.42D+00 RLast= 3.77D-03 DXMaxT set to 4.96D-01 ITU= 0 0 0 0 0 1 1 1 1 1 0 1 0 -1 1 0 -1 1 1 1 ITU= 1 0 1 0 -1 1 1 1 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00042 0.00113 0.00136 0.00382 0.00609 Eigenvalues --- 0.00751 0.00945 0.01081 0.01187 0.01279 Eigenvalues --- 0.01336 0.01566 0.01698 0.01793 0.01882 Eigenvalues --- 0.02224 0.02280 0.02527 0.02660 0.02764 Eigenvalues --- 0.02799 0.02830 0.02856 0.03053 0.03309 Eigenvalues --- 0.03679 0.03709 0.03890 0.04088 0.04245 Eigenvalues --- 0.04509 0.04634 0.04857 0.04953 0.04982 Eigenvalues --- 0.05180 0.05314 0.05654 0.05763 0.05815 Eigenvalues --- 0.06563 0.06728 0.07029 0.07102 0.07155 Eigenvalues --- 0.07240 0.07329 0.07462 0.07501 0.07541 Eigenvalues --- 0.08259 0.08484 0.08843 0.09210 0.09267 Eigenvalues --- 0.09327 0.09616 0.10202 0.10963 0.12616 Eigenvalues --- 0.14866 0.15531 0.15867 0.15893 0.15949 Eigenvalues --- 0.15990 0.15995 0.16001 0.16023 0.16042 Eigenvalues --- 0.16051 0.16060 0.16084 0.16618 0.16741 Eigenvalues --- 0.16847 0.18693 0.18908 0.20415 0.20959 Eigenvalues --- 0.22169 0.22514 0.23928 0.24187 0.24345 Eigenvalues --- 0.24691 0.24912 0.25046 0.25235 0.25681 Eigenvalues --- 0.25910 0.26232 0.26770 0.26976 0.27998 Eigenvalues --- 0.28781 0.29612 0.30206 0.30414 0.30792 Eigenvalues --- 0.30970 0.31225 0.31523 0.31780 0.31918 Eigenvalues --- 0.31952 0.31978 0.31995 0.32041 0.32055 Eigenvalues --- 0.32070 0.32096 0.32114 0.32132 0.32136 Eigenvalues --- 0.32166 0.32173 0.32200 0.32210 0.32282 Eigenvalues --- 0.32646 0.33259 0.33276 0.33363 0.33548 Eigenvalues --- 0.33651 0.35345 0.36159 0.37363 0.38424 Eigenvalues --- 0.43165 0.45857 0.46679 0.50145 0.50962 Eigenvalues --- 0.51473 0.53828 0.54078 0.54908 0.55256 Eigenvalues --- 0.57944 0.60993 0.99613 1.00281 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.51600776D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.53745 -0.55569 -0.07759 0.15261 -0.05677 Iteration 1 RMS(Cart)= 0.00023593 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86187 0.00000 0.00000 0.00000 0.00000 2.86187 R2 2.92547 0.00000 -0.00002 -0.00001 -0.00003 2.92544 R3 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 R4 2.07232 0.00000 0.00000 0.00000 0.00000 2.07233 R5 2.65628 0.00000 0.00000 -0.00001 0.00000 2.65628 R6 2.61546 0.00000 0.00000 0.00000 0.00001 2.61547 R7 2.64217 0.00000 -0.00001 0.00001 0.00000 2.64218 R8 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 R9 2.64444 0.00000 0.00000 -0.00001 0.00000 2.64444 R10 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R11 2.62165 0.00000 0.00000 0.00001 0.00001 2.62166 R12 2.63901 0.00000 0.00000 0.00000 0.00001 2.63901 R13 2.61861 0.00000 0.00001 -0.00001 0.00000 2.61861 R14 2.59067 0.00000 -0.00001 0.00000 -0.00001 2.59067 R15 2.86326 0.00000 0.00001 0.00000 0.00002 2.86328 R16 2.90349 0.00000 0.00000 -0.00001 -0.00001 2.90348 R17 2.95364 0.00000 -0.00001 0.00000 0.00000 2.95364 R18 2.93349 0.00000 0.00002 0.00000 0.00002 2.93351 R19 2.94923 0.00001 0.00004 0.00001 0.00005 2.94928 R20 2.83870 0.00000 -0.00001 0.00000 -0.00001 2.83869 R21 2.07844 0.00000 0.00000 0.00000 0.00000 2.07844 R22 2.08518 0.00000 0.00000 0.00000 0.00000 2.08518 R23 2.79944 0.00000 0.00001 -0.00001 0.00000 2.79945 R24 2.75347 0.00000 0.00001 -0.00001 0.00001 2.75347 R25 2.74345 0.00000 0.00001 0.00000 0.00001 2.74346 R26 2.90513 0.00000 0.00000 0.00000 0.00000 2.90513 R27 2.07137 0.00000 0.00000 0.00000 0.00000 2.07137 R28 2.09624 0.00000 -0.00001 0.00000 -0.00001 2.09623 R29 2.06725 0.00000 0.00000 0.00000 0.00000 2.06725 R30 2.07368 0.00000 0.00000 0.00000 0.00000 2.07368 R31 2.07057 0.00000 0.00000 0.00000 0.00000 2.07057 R32 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R33 2.07031 0.00000 0.00000 0.00000 0.00000 2.07031 R34 2.52158 0.00000 0.00000 0.00000 0.00000 2.52158 R35 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R36 2.84155 0.00000 0.00000 0.00000 0.00001 2.84155 R37 2.05615 0.00000 0.00000 0.00000 0.00000 2.05615 R38 2.97352 0.00000 -0.00001 0.00001 0.00000 2.97352 R39 2.07179 0.00000 0.00001 0.00000 0.00001 2.07180 R40 2.72749 -0.00001 -0.00002 -0.00002 -0.00004 2.72745 R41 2.05994 0.00000 -0.00001 0.00000 0.00000 2.05994 R42 2.76020 0.00000 0.00001 0.00000 0.00001 2.76020 R43 2.56720 0.00000 0.00002 0.00000 0.00002 2.56722 R44 2.28762 0.00000 -0.00001 0.00000 -0.00001 2.28762 R45 2.85094 0.00000 0.00000 0.00000 -0.00001 2.85093 R46 2.07066 0.00000 0.00000 0.00000 0.00000 2.07067 R47 2.06789 0.00000 0.00000 0.00000 -0.00001 2.06788 R48 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R49 2.60311 0.00000 0.00000 0.00000 0.00000 2.60311 R50 2.27452 0.00000 0.00000 0.00000 0.00000 2.27452 R51 2.85073 0.00000 0.00000 0.00000 0.00000 2.85074 R52 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R53 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0.97677 0.00000 -0.00006 -0.00001 -0.00008 0.97669 D85 -1.11531 0.00000 -0.00005 -0.00003 -0.00008 -1.11540 D86 -0.41936 0.00000 -0.00001 0.00000 -0.00001 -0.41937 D87 2.75716 0.00000 -0.00002 -0.00002 -0.00004 2.75712 D88 -2.52178 0.00000 -0.00001 0.00000 -0.00001 -2.52179 D89 0.65474 0.00000 -0.00001 -0.00002 -0.00003 0.65470 D90 1.69356 0.00000 0.00002 0.00001 0.00003 1.69359 D91 -1.41311 0.00000 0.00002 -0.00001 0.00000 -1.41311 D92 2.31205 0.00000 0.00007 0.00004 0.00012 2.31216 D93 -1.65904 0.00000 0.00004 0.00008 0.00012 -1.65892 D94 0.15496 0.00000 0.00009 0.00005 0.00015 0.15511 D95 2.46706 0.00000 0.00007 0.00009 0.00016 2.46722 D96 -1.90744 0.00000 0.00011 0.00006 0.00017 -1.90727 D97 0.40466 0.00000 0.00008 0.00009 0.00018 0.40484 D98 -1.00240 0.00000 -0.00008 -0.00003 -0.00011 -1.00250 D99 -3.08919 0.00000 -0.00007 -0.00003 -0.00011 -3.08930 D100 1.16545 0.00000 -0.00008 -0.00004 -0.00012 1.16534 D101 2.97164 0.00000 -0.00005 -0.00006 -0.00011 2.97153 D102 0.88485 0.00000 -0.00004 -0.00007 -0.00011 0.88474 D103 -1.14369 0.00000 -0.00004 -0.00007 -0.00012 -1.14381 D104 2.96874 0.00000 -0.00001 -0.00002 -0.00003 2.96871 D105 -1.20383 0.00000 -0.00001 -0.00002 -0.00002 -1.20385 D106 0.90365 0.00000 -0.00001 -0.00003 -0.00003 0.90362 D107 -0.98007 0.00000 -0.00004 0.00001 -0.00003 -0.98009 D108 1.13054 0.00000 -0.00004 0.00002 -0.00002 1.13052 D109 -3.04516 0.00000 -0.00004 0.00001 -0.00003 -3.04519 D110 0.69579 0.00000 0.00003 -0.00003 0.00000 0.69579 D111 -1.42975 0.00000 0.00003 -0.00003 0.00000 -1.42975 D112 2.81143 0.00000 0.00002 -0.00003 -0.00001 2.81142 D113 2.76647 0.00000 0.00001 -0.00002 -0.00002 2.76646 D114 0.64094 0.00000 0.00001 -0.00002 -0.00001 0.64092 D115 -1.40107 0.00000 0.00000 -0.00002 -0.00002 -1.40109 D116 -1.49326 0.00000 0.00003 -0.00002 0.00001 -1.49325 D117 2.66439 0.00000 0.00003 -0.00002 0.00001 2.66440 D118 0.62238 0.00000 0.00002 -0.00002 0.00000 0.62238 D119 -0.03061 0.00000 -0.00008 0.00000 -0.00008 -0.03069 D120 -3.11132 0.00000 -0.00002 -0.00001 -0.00003 -3.11135 D121 3.07545 0.00000 -0.00008 0.00002 -0.00005 3.07539 D122 -0.00526 0.00000 -0.00002 0.00001 0.00000 -0.00527 D123 0.23502 0.00000 0.00015 0.00001 0.00016 0.23518 D124 -1.87955 0.00000 0.00022 0.00000 0.00022 -1.87933 D125 2.39698 0.00000 0.00019 0.00002 0.00021 2.39719 D126 -2.96422 0.00000 0.00010 0.00002 0.00011 -2.96411 D127 1.20440 0.00000 0.00016 0.00001 0.00017 1.20457 D128 -0.80226 0.00000 0.00013 0.00003 0.00016 -0.80210 D129 0.03395 0.00000 -0.00013 -0.00001 -0.00015 0.03380 D130 -2.19456 0.00000 -0.00015 -0.00001 -0.00016 -2.19472 D131 2.07918 0.00000 -0.00013 -0.00001 -0.00014 2.07904 D132 2.16823 0.00000 -0.00020 -0.00002 -0.00022 2.16801 D133 -0.06028 0.00000 -0.00022 -0.00001 -0.00023 -0.06051 D134 -2.06973 0.00000 -0.00020 -0.00001 -0.00021 -2.06994 D135 -2.08353 0.00000 -0.00017 -0.00003 -0.00019 -2.08372 D136 1.97115 0.00000 -0.00019 -0.00002 -0.00020 1.97094 D137 -0.03830 0.00000 -0.00017 -0.00002 -0.00018 -0.03849 D138 2.73241 0.00000 0.00015 0.00002 0.00017 2.73258 D139 -1.33514 0.00000 0.00018 0.00002 0.00021 -1.33493 D140 0.69836 0.00000 0.00018 0.00003 0.00021 0.69857 D141 0.54388 0.00000 -0.00004 0.00000 -0.00004 0.54384 D142 -1.60478 0.00000 -0.00003 -0.00001 -0.00004 -1.60482 D143 2.62761 0.00000 -0.00001 -0.00002 -0.00003 2.62758 D144 -0.11506 0.00000 -0.00002 0.00001 -0.00002 -0.11508 D145 3.02126 0.00000 -0.00003 -0.00001 -0.00004 3.02122 D146 -1.16479 0.00000 -0.00011 -0.00015 -0.00025 -1.16505 D147 0.89082 0.00000 -0.00011 -0.00016 -0.00027 0.89056 D148 3.01746 0.00000 -0.00009 -0.00013 -0.00022 3.01723 D149 1.97138 0.00000 -0.00012 -0.00016 -0.00028 1.97110 D150 -2.25619 0.00000 -0.00012 -0.00017 -0.00029 -2.25648 D151 -0.12955 0.00000 -0.00010 -0.00015 -0.00025 -0.12981 D152 0.06128 0.00000 0.00000 -0.00002 -0.00002 0.06126 D153 -3.07169 0.00000 0.00001 -0.00003 -0.00002 -3.07171 D154 -2.92725 0.00000 0.00021 -0.00012 0.00010 -2.92715 D155 -0.79754 0.00000 0.00024 -0.00013 0.00011 -0.79743 D156 1.27210 0.00000 0.00024 -0.00013 0.00011 1.27220 D157 0.22324 0.00000 0.00022 -0.00013 0.00010 0.22334 D158 2.35294 0.00000 0.00024 -0.00014 0.00011 2.35305 D159 -1.86060 0.00000 0.00024 -0.00014 0.00010 -1.86049 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001500 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-3.979351D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 -DE/DX = 0.0 ! ! R2 R(1,10) 1.5481 -DE/DX = 0.0 ! ! R3 R(1,49) 1.1004 -DE/DX = 0.0 ! ! R4 R(1,50) 1.0966 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4056 -DE/DX = 0.0 ! ! R6 R(2,7) 1.384 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3982 -DE/DX = 0.0 ! ! R8 R(3,48) 1.0871 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3994 -DE/DX = 0.0 ! ! R10 R(4,47) 1.0859 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3873 -DE/DX = 0.0 ! ! R12 R(5,40) 1.3965 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3857 -DE/DX = 0.0 ! ! R14 R(6,28) 1.3709 -DE/DX = 0.0 ! ! R15 R(7,8) 1.5152 -DE/DX = 0.0 ! ! R16 R(8,9) 1.5365 -DE/DX = 0.0 ! ! R17 R(8,14) 1.563 -DE/DX = 0.0 ! ! R18 R(8,26) 1.5523 -DE/DX = 0.0 ! ! R19 R(9,10) 1.5607 -DE/DX = 0.0 ! ! R20 R(9,23) 1.5022 -DE/DX = 0.0 ! ! R21 R(9,39) 1.0999 -DE/DX = 0.0 ! ! R22 R(10,11) 1.1034 -DE/DX = 0.0 ! ! R23 R(10,12) 1.4814 -DE/DX = 0.0 ! ! R24 R(12,13) 1.4571 -DE/DX = 0.0 ! ! R25 R(12,19) 1.4518 -DE/DX = 0.0 ! ! R26 R(13,14) 1.5373 -DE/DX = 0.0 ! ! R27 R(13,17) 1.0961 -DE/DX = 0.0 ! ! R28 R(13,18) 1.1093 -DE/DX = 0.0 ! ! R29 R(14,15) 1.0939 -DE/DX = 0.0 ! ! R30 R(14,16) 1.0973 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0957 -DE/DX = 0.0 ! ! R32 R(19,21) 1.1088 -DE/DX = 0.0 ! ! R33 R(19,22) 1.0956 -DE/DX = 0.0 ! ! R34 R(23,24) 1.3344 -DE/DX = 0.0 ! ! R35 R(23,38) 1.0894 -DE/DX = 0.0 ! ! R36 R(24,25) 1.5037 -DE/DX = 0.0 ! ! R37 R(24,37) 1.0881 -DE/DX = 0.0 ! ! R38 R(25,26) 1.5735 -DE/DX = 0.0 ! ! R39 R(25,29) 1.0963 -DE/DX = 0.0 ! ! R40 R(25,30) 1.4433 -DE/DX = 0.0 ! ! R41 R(26,27) 1.0901 -DE/DX = 0.0 ! ! R42 R(26,28) 1.4606 -DE/DX = 0.0 ! ! R43 R(30,31) 1.3585 -DE/DX = 0.0 ! ! R44 R(31,32) 1.2106 -DE/DX = 0.0 ! ! R45 R(31,33) 1.5087 -DE/DX = 0.0 ! ! R46 R(33,34) 1.0957 -DE/DX = 0.0 ! ! R47 R(33,35) 1.0943 -DE/DX = 0.0 ! ! R48 R(33,36) 1.0907 -DE/DX = 0.0 ! ! R49 R(40,41) 1.3775 -DE/DX = 0.0 ! ! R50 R(41,42) 1.2036 -DE/DX = 0.0 ! ! R51 R(41,43) 1.5085 -DE/DX = 0.0 ! ! R52 R(43,44) 1.0905 -DE/DX = 0.0 ! ! R53 R(43,45) 1.0937 -DE/DX = 0.0 ! ! R54 R(43,46) 1.0959 -DE/DX = 0.0 ! ! A1 A(2,1,10) 111.8712 -DE/DX = 0.0 ! ! A2 A(2,1,49) 108.7744 -DE/DX = 0.0 ! ! A3 A(2,1,50) 111.2809 -DE/DX = 0.0 ! ! A4 A(10,1,49) 109.6731 -DE/DX = 0.0 ! ! A5 A(10,1,50) 108.7256 -DE/DX = 0.0 ! ! A6 A(49,1,50) 106.36 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.341 -DE/DX = 0.0 ! ! A8 A(1,2,7) 117.6741 -DE/DX = 0.0 ! ! A9 A(3,2,7) 116.6546 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.6213 -DE/DX = 0.0 ! ! A11 A(2,3,48) 120.1366 -DE/DX = 0.0 ! ! A12 A(4,3,48) 119.2353 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.2996 -DE/DX = 0.0 ! ! A14 A(3,4,47) 120.5247 -DE/DX = 0.0 ! ! A15 A(5,4,47) 118.1173 -DE/DX = 0.0 ! ! A16 A(4,5,6) 117.8206 -DE/DX = 0.0 ! ! A17 A(4,5,40) 119.8651 -DE/DX = 0.0 ! ! A18 A(6,5,40) 122.0892 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2325 -DE/DX = 0.0 ! ! A20 A(5,6,28) 127.611 -DE/DX = 0.0 ! ! A21 A(7,6,28) 112.0497 -DE/DX = 0.0 ! ! A22 A(2,7,6) 122.9704 -DE/DX = 0.0 ! ! A23 A(2,7,8) 128.6532 -DE/DX = 0.0 ! ! A24 A(6,7,8) 108.1456 -DE/DX = 0.0 ! ! A25 A(7,8,9) 107.9835 -DE/DX = 0.0 ! ! A26 A(7,8,14) 111.6373 -DE/DX = 0.0 ! ! A27 A(7,8,26) 98.2794 -DE/DX = 0.0 ! ! A28 A(9,8,14) 108.3216 -DE/DX = 0.0 ! ! A29 A(9,8,26) 118.7721 -DE/DX = 0.0 ! ! A30 A(14,8,26) 111.4409 -DE/DX = 0.0 ! ! A31 A(8,9,10) 105.8505 -DE/DX = 0.0 ! ! A32 A(8,9,23) 112.2535 -DE/DX = 0.0 ! ! A33 A(8,9,39) 109.9445 -DE/DX = 0.0 ! ! A34 A(10,9,23) 114.1548 -DE/DX = 0.0 ! ! A35 A(10,9,39) 106.9445 -DE/DX = 0.0 ! ! A36 A(23,9,39) 107.5496 -DE/DX = 0.0 ! ! A37 A(1,10,9) 112.5773 -DE/DX = 0.0 ! ! A38 A(1,10,11) 108.4592 -DE/DX = 0.0 ! ! A39 A(1,10,12) 108.0721 -DE/DX = 0.0 ! ! A40 A(9,10,11) 107.195 -DE/DX = 0.0 ! ! A41 A(9,10,12) 110.5119 -DE/DX = 0.0 ! ! A42 A(11,10,12) 109.998 -DE/DX = 0.0 ! ! A43 A(10,12,13) 115.7534 -DE/DX = 0.0 ! ! A44 A(10,12,19) 112.7595 -DE/DX = 0.0 ! ! A45 A(13,12,19) 113.1246 -DE/DX = 0.0 ! ! A46 A(12,13,14) 110.9216 -DE/DX = 0.0 ! ! A47 A(12,13,17) 107.7421 -DE/DX = 0.0 ! ! A48 A(12,13,18) 112.5295 -DE/DX = 0.0 ! ! A49 A(14,13,17) 109.277 -DE/DX = 0.0 ! ! A50 A(14,13,18) 110.3797 -DE/DX = 0.0 ! ! A51 A(17,13,18) 105.7847 -DE/DX = 0.0 ! ! A52 A(8,14,13) 111.9584 -DE/DX = 0.0 ! ! A53 A(8,14,15) 109.2797 -DE/DX = 0.0 ! ! A54 A(8,14,16) 109.6966 -DE/DX = 0.0 ! ! A55 A(13,14,15) 110.1081 -DE/DX = 0.0 ! ! A56 A(13,14,16) 108.5176 -DE/DX = 0.0 ! ! A57 A(15,14,16) 107.1597 -DE/DX = 0.0 ! ! A58 A(12,19,20) 109.8187 -DE/DX = 0.0 ! ! A59 A(12,19,21) 113.4275 -DE/DX = 0.0 ! ! A60 A(12,19,22) 110.0312 -DE/DX = 0.0 ! ! A61 A(20,19,21) 107.9913 -DE/DX = 0.0 ! ! A62 A(20,19,22) 107.6489 -DE/DX = 0.0 ! ! A63 A(21,19,22) 107.7325 -DE/DX = 0.0 ! ! A64 A(9,23,24) 122.8259 -DE/DX = 0.0 ! ! A65 A(9,23,38) 117.6615 -DE/DX = 0.0 ! ! A66 A(24,23,38) 119.4826 -DE/DX = 0.0 ! ! A67 A(23,24,25) 125.1243 -DE/DX = 0.0 ! ! A68 A(23,24,37) 120.4096 -DE/DX = 0.0 ! ! A69 A(25,24,37) 114.3839 -DE/DX = 0.0 ! ! A70 A(24,25,26) 116.0368 -DE/DX = 0.0 ! ! A71 A(24,25,29) 109.2391 -DE/DX = 0.0 ! ! A72 A(24,25,30) 106.1764 -DE/DX = 0.0 ! ! A73 A(26,25,29) 107.1132 -DE/DX = 0.0 ! ! A74 A(26,25,30) 111.0174 -DE/DX = 0.0 ! ! A75 A(29,25,30) 106.9197 -DE/DX = 0.0 ! ! A76 A(8,26,25) 114.2387 -DE/DX = 0.0 ! ! A77 A(8,26,27) 113.1083 -DE/DX = 0.0 ! ! A78 A(8,26,28) 104.4498 -DE/DX = 0.0 ! ! A79 A(25,26,27) 109.0924 -DE/DX = 0.0 ! ! A80 A(25,26,28) 110.1619 -DE/DX = 0.0 ! ! A81 A(27,26,28) 105.3089 -DE/DX = 0.0 ! ! A82 A(6,28,26) 105.6382 -DE/DX = 0.0 ! ! A83 A(25,30,31) 116.1104 -DE/DX = 0.0 ! ! A84 A(30,31,32) 123.7685 -DE/DX = 0.0 ! ! A85 A(30,31,33) 110.258 -DE/DX = 0.0 ! ! A86 A(32,31,33) 125.9727 -DE/DX = 0.0 ! ! A87 A(31,33,34) 108.7471 -DE/DX = 0.0 ! ! A88 A(31,33,35) 110.649 -DE/DX = 0.0 ! ! A89 A(31,33,36) 109.6438 -DE/DX = 0.0 ! ! A90 A(34,33,35) 107.4356 -DE/DX = 0.0 ! ! A91 A(34,33,36) 110.0548 -DE/DX = 0.0 ! ! A92 A(35,33,36) 110.2717 -DE/DX = 0.0 ! ! A93 A(5,40,41) 117.4162 -DE/DX = 0.0 ! ! A94 A(40,41,42) 123.7697 -DE/DX = 0.0 ! ! A95 A(40,41,43) 109.8975 -DE/DX = 0.0 ! ! A96 A(42,41,43) 126.3308 -DE/DX = 0.0 ! ! A97 A(41,43,44) 109.3115 -DE/DX = 0.0 ! ! A98 A(41,43,45) 110.8611 -DE/DX = 0.0 ! ! A99 A(41,43,46) 109.3907 -DE/DX = 0.0 ! ! A100 A(44,43,45) 110.4784 -DE/DX = 0.0 ! ! A101 A(44,43,46) 109.0956 -DE/DX = 0.0 ! ! A102 A(45,43,46) 107.6657 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 171.4982 -DE/DX = 0.0 ! ! D2 D(10,1,2,7) -15.3438 -DE/DX = 0.0 ! ! D3 D(49,1,2,3) -67.1963 -DE/DX = 0.0 ! ! D4 D(49,1,2,7) 105.9617 -DE/DX = 0.0 ! ! D5 D(50,1,2,3) 49.6547 -DE/DX = 0.0 ! ! D6 D(50,1,2,7) -137.1872 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) 46.9287 -DE/DX = 0.0 ! ! D8 D(2,1,10,11) 165.3741 -DE/DX = 0.0 ! ! D9 D(2,1,10,12) -75.4054 -DE/DX = 0.0 ! ! D10 D(49,1,10,9) -73.8561 -DE/DX = 0.0 ! ! D11 D(49,1,10,11) 44.5893 -DE/DX = 0.0 ! ! D12 D(49,1,10,12) 163.8097 -DE/DX = 0.0 ! ! D13 D(50,1,10,9) 170.2285 -DE/DX = 0.0 ! ! D14 D(50,1,10,11) -71.3261 -DE/DX = 0.0 ! ! D15 D(50,1,10,12) 47.8943 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 171.7589 -DE/DX = 0.0 ! ! D17 D(1,2,3,48) -7.2818 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -1.4616 -DE/DX = 0.0 ! ! D19 D(7,2,3,48) 179.4976 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) -167.2312 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) 6.5746 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) 6.5265 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) -179.6677 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -2.7278 -DE/DX = 0.0 ! ! D25 D(2,3,4,47) -179.8952 -DE/DX = 0.0 ! ! D26 D(48,3,4,5) 176.3215 -DE/DX = 0.0 ! ! D27 D(48,3,4,47) -0.8459 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 2.03 -DE/DX = 0.0 ! ! D29 D(3,4,5,40) -172.6338 -DE/DX = 0.0 ! ! D30 D(47,4,5,6) 179.2636 -DE/DX = 0.0 ! ! D31 D(47,4,5,40) 4.5997 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 2.8455 -DE/DX = 0.0 ! ! D33 D(4,5,6,28) -173.0847 -DE/DX = 0.0 ! ! D34 D(40,5,6,7) 177.3831 -DE/DX = 0.0 ! ! D35 D(40,5,6,28) 1.453 -DE/DX = 0.0 ! ! D36 D(4,5,40,41) -117.3286 -DE/DX = 0.0 ! ! D37 D(6,5,40,41) 68.2425 -DE/DX = 0.0 ! ! D38 D(5,6,7,2) -7.3925 -DE/DX = 0.0 ! ! D39 D(5,6,7,8) 177.6947 -DE/DX = 0.0 ! ! D40 D(28,6,7,2) 169.1298 -DE/DX = 0.0 ! ! D41 D(28,6,7,8) -5.7829 -DE/DX = 0.0 ! ! D42 D(5,6,28,26) 159.7866 -DE/DX = 0.0 ! ! D43 D(7,6,28,26) -16.42 -DE/DX = 0.0 ! ! D44 D(2,7,8,9) -27.1195 -DE/DX = 0.0 ! ! D45 D(2,7,8,14) 91.848 -DE/DX = 0.0 ! ! D46 D(2,7,8,26) -151.0795 -DE/DX = 0.0 ! ! D47 D(6,7,8,9) 147.4142 -DE/DX = 0.0 ! ! D48 D(6,7,8,14) -93.6183 -DE/DX = 0.0 ! ! D49 D(6,7,8,26) 23.4542 -DE/DX = 0.0 ! ! D50 D(7,8,9,10) 53.1714 -DE/DX = 0.0 ! ! D51 D(7,8,9,23) -71.9833 -DE/DX = 0.0 ! ! D52 D(7,8,9,39) 168.3426 -DE/DX = 0.0 ! ! D53 D(14,8,9,10) -67.8834 -DE/DX = 0.0 ! ! D54 D(14,8,9,23) 166.9619 -DE/DX = 0.0 ! ! D55 D(14,8,9,39) 47.2877 -DE/DX = 0.0 ! ! D56 D(26,8,9,10) 163.7179 -DE/DX = 0.0 ! ! D57 D(26,8,9,23) 38.5632 -DE/DX = 0.0 ! ! D58 D(26,8,9,39) -81.111 -DE/DX = 0.0 ! ! D59 D(7,8,14,13) -97.5761 -DE/DX = 0.0 ! ! D60 D(7,8,14,15) 24.6823 -DE/DX = 0.0 ! ! D61 D(7,8,14,16) 141.8897 -DE/DX = 0.0 ! ! D62 D(9,8,14,13) 21.1903 -DE/DX = 0.0 ! ! D63 D(9,8,14,15) 143.4487 -DE/DX = 0.0 ! ! D64 D(9,8,14,16) -99.3439 -DE/DX = 0.0 ! ! D65 D(26,8,14,13) 153.6266 -DE/DX = 0.0 ! ! D66 D(26,8,14,15) -84.1149 -DE/DX = 0.0 ! ! D67 D(26,8,14,16) 33.0925 -DE/DX = 0.0 ! ! D68 D(7,8,26,25) 88.0159 -DE/DX = 0.0 ! ! D69 D(7,8,26,27) -146.384 -DE/DX = 0.0 ! ! D70 D(7,8,26,28) -32.4059 -DE/DX = 0.0 ! ! D71 D(9,8,26,25) -27.8232 -DE/DX = 0.0 ! ! D72 D(9,8,26,27) 97.7769 -DE/DX = 0.0 ! ! D73 D(9,8,26,28) -148.245 -DE/DX = 0.0 ! ! D74 D(14,8,26,25) -154.7604 -DE/DX = 0.0 ! ! D75 D(14,8,26,27) -29.1603 -DE/DX = 0.0 ! ! D76 D(14,8,26,28) 84.8178 -DE/DX = 0.0 ! ! D77 D(8,9,10,1) -67.645 -DE/DX = 0.0 ! ! D78 D(8,9,10,11) 173.1705 -DE/DX = 0.0 ! ! D79 D(8,9,10,12) 53.303 -DE/DX = 0.0 ! ! D80 D(23,9,10,1) 56.3265 -DE/DX = 0.0 ! ! D81 D(23,9,10,11) -62.858 -DE/DX = 0.0 ! ! D82 D(23,9,10,12) 177.2745 -DE/DX = 0.0 ! ! D83 D(39,9,10,1) 175.1492 -DE/DX = 0.0 ! ! D84 D(39,9,10,11) 55.9647 -DE/DX = 0.0 ! ! D85 D(39,9,10,12) -63.9028 -DE/DX = 0.0 ! ! D86 D(8,9,23,24) -24.0276 -DE/DX = 0.0 ! ! D87 D(8,9,23,38) 157.9734 -DE/DX = 0.0 ! ! D88 D(10,9,23,24) -144.4874 -DE/DX = 0.0 ! ! D89 D(10,9,23,38) 37.5137 -DE/DX = 0.0 ! ! D90 D(39,9,23,24) 97.0338 -DE/DX = 0.0 ! ! D91 D(39,9,23,38) -80.9651 -DE/DX = 0.0 ! ! D92 D(1,10,12,13) 132.4704 -DE/DX = 0.0 ! ! D93 D(1,10,12,19) -95.056 -DE/DX = 0.0 ! ! D94 D(9,10,12,13) 8.8787 -DE/DX = 0.0 ! ! D95 D(9,10,12,19) 141.3523 -DE/DX = 0.0 ! ! D96 D(11,10,12,13) -109.2883 -DE/DX = 0.0 ! ! D97 D(11,10,12,19) 23.1853 -DE/DX = 0.0 ! ! D98 D(10,12,13,14) -57.4331 -DE/DX = 0.0 ! ! D99 D(10,12,13,17) -176.9976 -DE/DX = 0.0 ! ! D100 D(10,12,13,18) 66.7755 -DE/DX = 0.0 ! ! D101 D(19,12,13,14) 170.2626 -DE/DX = 0.0 ! ! D102 D(19,12,13,17) 50.6981 -DE/DX = 0.0 ! ! D103 D(19,12,13,18) -65.5288 -DE/DX = 0.0 ! ! D104 D(10,12,19,20) 170.0965 -DE/DX = 0.0 ! ! D105 D(10,12,19,21) -68.9744 -DE/DX = 0.0 ! ! D106 D(10,12,19,22) 51.7752 -DE/DX = 0.0 ! ! D107 D(13,12,19,20) -56.1536 -DE/DX = 0.0 ! ! D108 D(13,12,19,21) 64.7755 -DE/DX = 0.0 ! ! D109 D(13,12,19,22) -174.4749 -DE/DX = 0.0 ! ! D110 D(12,13,14,8) 39.8659 -DE/DX = 0.0 ! ! D111 D(12,13,14,15) -81.9184 -DE/DX = 0.0 ! ! D112 D(12,13,14,16) 161.0832 -DE/DX = 0.0 ! ! D113 D(17,13,14,8) 158.5073 -DE/DX = 0.0 ! ! D114 D(17,13,14,15) 36.723 -DE/DX = 0.0 ! ! D115 D(17,13,14,16) -80.2754 -DE/DX = 0.0 ! ! D116 D(18,13,14,8) -85.5576 -DE/DX = 0.0 ! ! D117 D(18,13,14,15) 152.6581 -DE/DX = 0.0 ! ! D118 D(18,13,14,16) 35.6596 -DE/DX = 0.0 ! ! D119 D(9,23,24,25) -1.7538 -DE/DX = 0.0 ! ! D120 D(9,23,24,37) -178.2655 -DE/DX = 0.0 ! ! D121 D(38,23,24,25) 176.2102 -DE/DX = 0.0 ! ! D122 D(38,23,24,37) -0.3015 -DE/DX = 0.0 ! ! D123 D(23,24,25,26) 13.4655 -DE/DX = 0.0 ! ! D124 D(23,24,25,29) -107.6903 -DE/DX = 0.0 ! ! D125 D(23,24,25,30) 137.3367 -DE/DX = 0.0 ! ! D126 D(37,24,25,26) -169.8374 -DE/DX = 0.0 ! ! D127 D(37,24,25,29) 69.0068 -DE/DX = 0.0 ! ! D128 D(37,24,25,30) -45.9662 -DE/DX = 0.0 ! ! D129 D(24,25,26,8) 1.9453 -DE/DX = 0.0 ! ! D130 D(24,25,26,27) -125.7389 -DE/DX = 0.0 ! ! D131 D(24,25,26,28) 119.1282 -DE/DX = 0.0 ! ! D132 D(29,25,26,8) 124.2304 -DE/DX = 0.0 ! ! D133 D(29,25,26,27) -3.4537 -DE/DX = 0.0 ! ! D134 D(29,25,26,28) -118.5867 -DE/DX = 0.0 ! ! D135 D(30,25,26,8) -119.3776 -DE/DX = 0.0 ! ! D136 D(30,25,26,27) 112.9383 -DE/DX = 0.0 ! ! D137 D(30,25,26,28) -2.1946 -DE/DX = 0.0 ! ! D138 D(24,25,30,31) 156.5556 -DE/DX = 0.0 ! ! D139 D(26,25,30,31) -76.4979 -DE/DX = 0.0 ! ! D140 D(29,25,30,31) 40.0132 -DE/DX = 0.0 ! ! D141 D(8,26,28,6) 31.1621 -DE/DX = 0.0 ! ! D142 D(25,26,28,6) -91.9473 -DE/DX = 0.0 ! ! D143 D(27,26,28,6) 150.5512 -DE/DX = 0.0 ! ! D144 D(25,30,31,32) -6.5925 -DE/DX = 0.0 ! ! D145 D(25,30,31,33) 173.1053 -DE/DX = 0.0 ! ! D146 D(30,31,33,34) -66.7376 -DE/DX = 0.0 ! ! D147 D(30,31,33,35) 51.0403 -DE/DX = 0.0 ! ! D148 D(30,31,33,36) 172.8874 -DE/DX = 0.0 ! ! D149 D(32,31,33,34) 112.952 -DE/DX = 0.0 ! ! D150 D(32,31,33,35) -129.2701 -DE/DX = 0.0 ! ! D151 D(32,31,33,36) -7.4229 -DE/DX = 0.0 ! ! D152 D(5,40,41,42) 3.5111 -DE/DX = 0.0 ! ! D153 D(5,40,41,43) -175.9949 -DE/DX = 0.0 ! ! D154 D(40,41,43,44) -167.7188 -DE/DX = 0.0 ! ! D155 D(40,41,43,45) -45.6959 -DE/DX = 0.0 ! ! D156 D(40,41,43,46) 72.8858 -DE/DX = 0.0 ! ! D157 D(42,41,43,44) 12.7909 -DE/DX = 0.0 ! ! D158 D(42,41,43,45) 134.8138 -DE/DX = 0.0 ! ! D159 D(42,41,43,46) -106.6045 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007699 0.249319 -0.070489 2 6 0 -0.042005 0.180648 1.441999 3 6 0 1.085212 0.182207 2.281764 4 6 0 0.940151 0.288059 3.668362 5 6 0 -0.318694 0.451767 4.257234 6 6 0 -1.427188 0.462927 3.423105 7 6 0 -1.277557 0.256503 2.061053 8 6 0 -2.654141 0.267502 1.428089 9 6 0 -2.521107 0.851987 0.013384 10 6 0 -1.406961 0.015789 -0.690268 11 1 0 -1.378660 0.333551 -1.746573 12 7 0 -1.711835 -1.431366 -0.604553 13 6 0 -3.032221 -1.770821 -0.090344 14 6 0 -3.245873 -1.174357 1.310356 15 1 0 -2.785494 -1.816609 2.066844 16 1 0 -4.323073 -1.150178 1.518260 17 1 0 -3.097256 -2.863463 -0.032147 18 1 0 -3.848010 -1.455905 -0.772858 19 6 0 -1.370828 -2.150066 -1.818976 20 1 0 -1.447644 -3.229286 -1.645954 21 1 0 -2.020876 -1.894135 -2.679954 22 1 0 -0.336115 -1.932472 -2.105809 23 6 0 -2.260630 2.331298 0.031215 24 6 0 -2.607878 3.114634 1.054114 25 6 0 -3.326557 2.653527 2.291831 26 6 0 -3.392345 1.097000 2.512866 27 1 0 -4.432633 0.799261 2.644830 28 8 0 -2.726818 0.737365 3.762339 29 1 0 -4.359603 3.019847 2.267352 30 8 0 -2.675371 3.306937 3.401875 31 6 0 -3.416534 3.446717 4.531775 32 8 0 -4.591491 3.164635 4.604966 33 6 0 -2.563548 3.987608 5.652438 34 1 0 -1.815267 3.233522 5.920940 35 1 0 -2.024801 4.883625 5.329398 36 1 0 -3.191798 4.214683 6.514642 37 1 0 -2.425479 4.186540 1.013625 38 1 0 -1.796418 2.773750 -0.849452 39 1 0 -3.450853 0.685719 -0.550202 40 8 0 -0.417898 0.708285 5.626386 41 6 0 -1.069238 -0.226042 6.401188 42 8 0 -1.497573 -1.267089 5.975199 43 6 0 -1.163931 0.263653 7.824893 44 1 0 -1.477870 -0.558497 8.468934 45 1 0 -0.205736 0.669216 8.161796 46 1 0 -1.905144 1.068731 7.884221 47 1 0 1.812157 0.290808 4.315540 48 1 0 2.083253 0.116408 1.855815 49 1 0 0.370591 1.237843 -0.371653 50 1 0 0.689210 -0.488034 -0.486683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514434 0.000000 3 C 2.594620 1.405641 0.000000 4 C 3.857321 2.435746 1.398178 0.000000 5 C 4.343604 2.841763 2.438462 1.399379 0.000000 6 C 3.777006 2.433762 2.773737 2.386424 1.387319 7 C 2.481141 1.384042 2.374218 2.739099 2.404321 8 C 3.041335 2.613617 3.836508 4.235348 3.673190 9 C 2.586013 2.938977 4.312736 5.065292 4.798027 10 C 1.548094 2.537094 3.882215 4.957895 5.084504 11 H 2.166999 3.460783 4.724518 5.890711 6.097803 12 N 2.452346 3.094397 4.331041 5.314814 5.396666 13 C 3.637181 3.885576 5.137555 5.843509 5.586104 14 C 3.797282 3.481112 4.641357 5.022116 4.460577 15 H 4.068463 3.450536 4.361631 4.568907 4.003553 16 H 4.806783 4.483799 5.622076 5.864553 5.109134 17 H 4.385914 4.557881 5.667745 6.318743 6.091793 18 H 4.260176 4.697827 6.029164 6.759610 6.434059 19 C 3.266860 4.222790 5.318618 6.433969 6.693045 20 H 4.081204 4.810294 5.786244 6.805530 7.047859 21 H 3.931486 5.021071 6.211089 7.336945 7.518328 22 H 3.001766 4.139893 5.073740 6.316697 6.795088 23 C 3.069312 3.396749 4.569270 5.258200 5.016273 24 C 4.029354 3.916942 4.872901 5.235678 4.753020 25 C 4.730284 4.198289 5.056801 5.069031 4.214000 26 C 4.341441 3.634727 4.575891 4.556323 3.592559 27 H 5.220674 4.594247 5.564099 5.493246 4.432279 28 O 4.724655 3.591954 4.126970 3.695588 2.474984 29 H 5.663955 5.232964 6.139904 6.124777 5.184941 30 O 5.340675 4.533146 5.016031 4.717694 3.799679 31 C 6.559294 5.621510 5.998774 5.450074 4.317605 32 O 7.167293 6.293359 6.820345 6.304838 5.073201 33 C 7.297881 6.211194 6.257473 5.468009 4.414537 34 H 6.933252 5.703106 5.564791 4.619760 3.570127 35 H 7.396233 6.415710 6.408087 5.715698 4.868439 36 H 8.320249 7.205994 7.243683 6.371239 5.245012 37 H 4.745806 4.680985 5.474287 5.794243 5.376623 38 H 3.190463 3.879805 4.982409 5.837646 5.801165 39 H 3.503695 3.980478 5.371168 6.102076 5.742525 40 O 5.730034 4.234240 3.704402 2.419658 1.396502 41 C 6.575366 5.080764 4.666688 3.430784 2.370502 42 O 6.408553 4.976397 4.734205 3.698983 2.701041 43 C 7.979607 6.481277 5.982605 4.658809 3.671240 44 H 8.702627 7.210123 6.737886 5.441413 4.483608 45 H 8.245366 6.739525 6.039744 4.652880 3.912244 46 H 8.218828 6.764777 6.412151 5.145738 4.006557 47 H 4.748773 3.421592 2.162519 1.085929 2.137717 48 H 2.846119 2.166123 1.087128 2.149761 3.413009 49 H 1.100447 2.139446 2.943752 4.189059 4.745485 50 H 1.096627 2.168323 2.875820 4.234347 4.940025 6 7 8 9 10 6 C 0.000000 7 C 1.385708 0.000000 8 C 2.350254 1.515172 0.000000 9 C 3.601975 2.468596 1.536460 0.000000 10 C 4.137654 2.764861 2.471084 1.560666 0.000000 11 H 5.171525 3.809747 3.421943 2.161345 1.103428 12 N 4.459978 3.184801 2.811713 2.500094 1.481402 13 C 4.462072 3.437644 2.569697 2.674157 2.488645 14 C 3.232959 2.546600 1.562999 2.512666 2.966571 15 H 2.980054 2.563533 2.183754 3.377573 3.586043 16 H 3.823178 3.398314 2.191639 3.085514 3.839373 17 H 5.078658 4.174564 3.483042 3.760132 3.402986 18 H 5.210413 4.191733 3.039675 2.775826 2.851566 19 C 5.857502 4.566716 4.246758 3.700406 2.442583 20 H 6.271221 5.091322 4.809667 4.534591 3.383120 21 H 6.569288 5.258794 4.685052 3.878851 2.825518 22 H 6.123502 4.800069 4.764616 4.125335 2.635562 23 C 3.961106 3.064547 2.522967 1.502174 2.571161 24 C 3.746692 3.309470 2.871960 2.492031 3.753387 25 C 3.112252 3.161864 2.625131 3.014236 4.419890 26 C 2.256641 2.320108 1.552338 2.658288 3.920566 27 H 3.122745 3.254211 2.219519 3.252879 4.570712 28 O 1.370925 2.286036 2.382179 3.756343 4.699830 29 H 4.058653 4.144591 3.344902 3.627679 5.146842 30 O 3.105930 3.613424 3.624148 4.187177 5.402421 31 C 3.753618 4.566963 4.507939 5.286801 6.563489 32 O 4.325371 5.090273 4.715851 5.542333 6.935126 33 C 4.322571 5.336006 5.629611 6.452352 7.572514 34 H 3.750464 4.904131 5.448550 6.408520 7.364006 35 H 4.851150 5.714079 6.076583 6.690323 7.766204 36 H 5.171762 6.258272 6.460831 7.350096 8.528018 37 H 4.546150 4.226112 3.947521 3.482653 4.619069 38 H 4.871445 3.882884 3.493445 2.227742 2.789869 39 H 4.464530 3.424338 2.173313 1.099864 2.155440 40 O 2.435838 3.695229 4.777108 5.995825 6.431011 41 C 3.077626 4.371844 5.242825 6.638834 7.103611 42 O 3.084005 4.205981 4.936479 6.409472 6.788404 43 C 4.414153 5.764964 6.568093 7.950329 8.522234 44 H 5.148424 6.462607 7.186055 8.635632 9.177463 45 H 4.897927 6.207915 7.176272 8.472955 8.957062 46 H 4.527360 5.912940 6.548633 7.897877 8.653250 47 H 3.364435 3.824947 5.318433 6.131937 5.957891 48 H 3.860009 3.369984 4.759062 5.013557 4.321371 49 H 4.269976 3.097980 3.650977 2.942628 2.180509 50 H 4.546418 3.303554 3.926217 3.514522 2.165460 11 12 13 14 15 11 H 0.000000 12 N 2.128414 0.000000 13 C 3.147339 1.457072 0.000000 14 C 3.886526 2.467023 1.537328 0.000000 15 H 4.598317 2.904741 2.171734 1.093942 0.000000 16 H 4.640060 3.376976 2.153858 1.097346 1.763299 17 H 4.014191 2.073148 1.096122 2.162748 2.366192 18 H 3.201244 2.142936 1.109283 2.186691 3.053351 19 C 2.484684 1.451770 2.427390 3.776310 4.148743 20 H 3.564925 2.094475 2.656675 4.024441 4.191702 21 H 2.499245 2.148709 2.782823 4.235713 4.808611 22 H 2.520082 2.097017 3.370047 4.551001 4.839826 23 C 2.815918 3.855258 4.175824 3.859601 4.650204 24 C 4.133915 4.921401 5.035625 4.343747 5.037293 25 C 5.048297 5.261437 5.033513 3.952531 4.508380 26 C 4.772903 4.351443 3.889832 2.574208 3.009373 27 H 5.369177 4.789252 4.005953 2.661652 3.144823 28 O 5.685834 4.980294 4.607324 3.152193 3.066094 29 H 5.675721 5.922146 5.501925 4.443826 5.090121 30 O 6.085146 6.279441 6.173051 4.978144 5.295768 31 C 7.298108 7.285846 6.981001 5.635689 5.846084 32 O 7.660246 7.520288 6.988275 5.611773 5.875073 33 C 8.336754 8.321096 8.146085 6.779759 6.826030 34 H 8.209215 8.022091 7.915805 6.537088 6.426447 35 H 8.437418 8.671149 8.641189 7.371761 7.491064 36 H 9.305823 9.206036 8.915019 7.491947 7.504964 37 H 4.853869 5.889707 6.089091 5.431419 6.105463 38 H 2.633234 4.213091 4.770385 4.727921 5.527608 39 H 2.418535 2.740290 2.534031 2.638859 3.681478 40 O 7.444730 6.713939 6.757340 5.492713 4.964971 41 C 8.172815 7.137657 6.955547 5.617260 4.925645 42 O 7.886821 6.585289 6.276918 4.982560 4.151620 43 C 9.574130 8.615617 8.383351 6.988673 6.333410 44 H 10.254862 9.118378 8.783336 7.399349 6.654283 45 H 9.983196 9.139457 9.057628 7.719031 7.069860 46 H 9.673152 8.851392 8.539733 7.074228 6.553020 47 H 6.850719 6.292195 6.865138 6.063127 5.535001 48 H 5.000919 4.780345 5.789407 5.510279 5.242688 49 H 2.401672 3.393437 4.550859 4.661188 5.023626 50 H 2.557032 2.582399 3.956220 4.380099 4.512115 16 17 18 19 20 16 H 0.000000 17 H 2.615671 0.000000 18 H 2.359741 1.758837 0.000000 19 C 4.566472 2.585004 2.777166 0.000000 20 H 4.754264 2.336539 3.109491 1.095698 0.000000 21 H 4.845470 3.018124 2.677215 1.108759 1.783361 22 H 5.444419 3.576411 3.786461 1.095560 1.768810 23 C 4.311107 5.262081 4.184401 4.929257 5.864634 24 C 4.620167 6.095662 5.075981 6.123888 6.991554 25 C 4.007447 5.990880 5.152831 6.618014 7.324203 26 C 2.627794 4.716931 4.185802 5.778825 6.308280 27 H 2.254213 4.729164 4.136200 6.164312 6.599256 28 O 3.338673 5.244170 5.160961 6.428611 6.827901 29 H 4.236931 6.441627 5.434791 7.235941 7.927492 30 O 5.111634 7.074202 6.441129 7.664072 8.349257 31 C 5.570864 7.794209 7.236090 8.708669 9.306442 32 O 5.312006 7.750711 7.129035 8.937882 9.478396 33 C 6.825262 8.918326 8.518574 9.742466 10.324501 34 H 6.699963 8.617190 8.421977 9.438582 9.957957 35 H 7.497573 9.482283 8.986170 10.049862 10.714847 36 H 7.417907 9.642072 9.257097 10.643080 11.182579 37 H 5.686482 7.158734 6.087060 7.020576 7.938765 38 H 5.233283 5.842802 4.701582 5.036374 6.065682 39 H 2.899969 3.604180 2.189490 3.738712 4.532194 40 O 5.964978 7.208005 7.576259 8.031915 8.333772 41 C 5.940072 7.242696 7.791090 8.447717 8.597625 42 O 5.278391 6.418380 7.148180 7.845054 7.869859 43 C 7.193936 8.674657 9.169650 9.943493 10.098419 44 H 7.533733 8.955650 9.582987 10.410843 10.461596 45 H 8.024913 9.379841 9.879795 10.436552 10.626976 46 H 7.162080 8.919202 9.224615 10.237098 10.464535 47 H 6.895089 7.276960 7.808988 7.329498 7.652240 48 H 6.539051 6.267511 6.675475 5.529165 5.993604 49 H 5.595078 5.381630 5.021338 4.074949 4.988493 50 H 5.438861 4.492949 4.648122 2.963294 3.663948 21 22 23 24 25 21 H 0.000000 22 H 1.780319 0.000000 23 C 5.026151 5.142992 0.000000 24 C 6.274998 6.373328 1.334361 0.000000 25 C 6.863285 7.022348 2.520003 1.503682 0.000000 26 C 6.147617 6.312718 2.993804 2.610400 1.573519 27 H 6.436170 6.841959 3.727696 3.349785 2.187765 28 O 6.994733 6.875948 4.084023 3.605556 2.488726 29 H 7.354774 7.735532 3.143262 2.132948 1.096346 30 O 8.029206 7.953497 3.533445 2.356590 1.443324 31 C 9.081937 9.081970 4.778631 3.585851 2.377939 32 O 9.234136 9.440510 5.200631 4.067648 2.685495 33 C 10.213626 10.009955 5.867987 4.680666 3.695353 34 H 10.015514 9.659404 5.975050 4.932378 3.973767 35 H 10.492271 10.227078 5.885638 4.663406 3.986818 36 H 11.100870 10.966067 6.815353 5.600753 4.504165 37 H 7.126067 7.179040 2.105761 1.088068 2.189950 38 H 5.018991 5.085219 1.089417 2.097196 3.496203 39 H 3.638176 4.356195 2.112487 3.030521 3.459027 40 O 8.850842 8.171115 6.110300 5.611790 4.833582 41 C 9.281987 8.707375 6.966776 6.489894 5.502202 42 O 8.693601 8.191117 6.990106 6.682016 5.681867 43 C 10.758355 10.204268 8.137526 7.487090 6.403376 44 H 11.241730 10.724579 8.953141 8.351549 7.203565 45 H 11.287562 10.592899 8.549355 7.891103 6.937832 46 H 10.972409 10.548449 7.961793 7.164489 5.983880 47 H 8.270614 7.126834 6.253530 6.176375 6.007015 48 H 6.438894 5.074023 5.206172 5.624837 5.991087 49 H 4.566909 3.682069 2.877719 3.798214 4.771500 50 H 3.759272 2.399846 4.113200 5.120944 5.806543 26 27 28 29 30 26 C 0.000000 27 H 1.090074 0.000000 28 O 1.460633 2.040212 0.000000 29 H 2.166381 2.253625 3.179732 0.000000 30 O 2.487611 3.154287 2.595241 2.050903 0.000000 31 C 3.098023 3.406177 2.899711 2.489821 1.358504 32 O 3.176468 3.076095 3.174691 2.353545 2.266979 33 C 4.347348 4.764949 3.763404 3.952365 2.353901 34 H 4.320518 4.848621 3.423636 4.457355 2.662866 35 H 4.913406 5.448540 4.487758 4.277978 2.573816 36 H 5.076848 5.308505 4.459049 4.564085 3.283294 37 H 3.567605 4.261825 4.420751 2.583377 2.557321 38 H 4.082113 4.801900 5.126511 4.042888 4.373857 39 H 3.091109 3.344400 4.373202 3.769958 4.805316 40 O 4.323476 5.001604 2.967596 5.671284 4.098490 41 C 4.718720 5.145280 3.261786 6.200879 4.904843 42 O 4.600742 4.896502 3.228874 6.349580 5.378746 43 C 5.820475 6.148524 4.378512 6.978194 5.577554 44 H 6.471526 6.670407 5.038965 7.718067 6.484649 45 H 6.499839 6.951294 5.071068 7.584495 5.976079 46 H 5.573511 5.823403 4.216024 6.432763 5.068948 47 H 5.566546 6.484382 4.594316 7.052188 5.483587 48 H 5.601379 6.598909 5.211257 7.078821 5.934162 49 H 4.743414 5.688804 5.189828 5.702159 5.272433 50 H 5.307422 6.139771 5.587937 6.736502 6.390861 31 32 33 34 35 31 C 0.000000 32 O 1.210558 0.000000 33 C 1.508653 2.426322 0.000000 34 H 2.130560 3.073102 1.095748 0.000000 35 H 2.153562 3.172952 1.094280 1.765408 0.000000 36 H 2.138233 2.590098 1.090714 1.791647 1.792810 37 H 3.729197 4.316668 4.645129 5.036104 4.390030 38 H 5.659970 6.141326 6.658566 6.786011 6.533139 39 H 5.783664 5.832823 7.082550 7.144376 7.363811 40 O 4.205829 4.949327 3.918986 2.901073 4.483726 41 C 4.742748 5.208587 4.533039 3.571524 5.307592 42 O 5.290165 5.575845 5.371435 4.512136 6.206956 43 C 5.103993 5.525559 4.532806 3.587395 5.320971 44 H 5.941497 6.203758 5.456961 4.580996 6.306546 45 H 5.585767 6.173574 4.782038 3.766656 5.393767 46 H 4.379270 4.728931 3.732853 2.923845 4.592913 47 H 6.111116 7.024910 5.882213 4.939138 6.069936 48 H 6.964149 7.835925 7.140959 6.437398 7.188062 49 H 6.577617 7.287079 7.242931 6.953951 7.178551 50 H 7.584479 8.194675 8.264419 7.821766 8.369431 36 37 38 39 40 36 H 0.000000 37 H 5.554208 0.000000 38 H 7.632381 2.421311 0.000000 39 H 7.901437 3.968965 2.680779 0.000000 40 O 4.558328 6.116061 6.935628 6.881101 0.000000 41 C 4.923228 7.094795 7.880312 7.404405 1.377508 42 O 5.762918 7.431035 7.936847 7.085874 2.278040 43 C 4.630297 7.960774 9.052341 8.691971 2.363831 44 H 5.435077 8.887912 9.901397 9.315876 3.287607 45 H 4.919352 8.270138 9.389458 9.296772 2.544572 46 H 3.664456 7.562841 8.899210 8.583437 2.727571 47 H 6.728478 6.636033 6.772293 7.178487 2.620258 48 H 8.144120 6.132204 5.425106 6.061300 4.563253 49 H 8.305013 4.293229 2.698746 3.865249 6.072777 50 H 9.284198 5.814108 4.116939 4.303703 6.326648 41 42 43 44 45 41 C 0.000000 42 O 1.203626 0.000000 43 C 1.508544 2.424016 0.000000 44 H 2.133795 2.592529 1.090540 0.000000 45 H 2.155659 3.193639 1.093675 1.794419 0.000000 46 H 2.138823 3.044098 1.095933 1.781103 1.767668 47 H 3.594371 4.016942 4.601456 5.366217 4.359905 48 H 5.542192 5.630781 6.796748 7.541249 6.731305 49 H 7.077248 7.074408 8.395664 9.208672 8.571771 50 H 7.113617 6.866212 8.548770 9.214352 8.771337 46 47 48 49 50 46 H 0.000000 47 H 5.211428 0.000000 48 H 7.290810 2.480757 0.000000 49 H 8.565455 4.994474 3.025300 0.000000 50 H 8.900912 4.992890 2.792132 1.758808 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.768122 -0.699428 1.636896 2 6 0 1.368089 -1.165813 1.296453 3 6 0 0.620906 -2.100979 2.033346 4 6 0 -0.724076 -2.334838 1.731296 5 6 0 -1.381008 -1.610373 0.730371 6 6 0 -0.642720 -0.679029 0.014701 7 6 0 0.713413 -0.528834 0.256632 8 6 0 1.252435 0.509215 -0.706519 9 6 0 2.389635 1.264877 -0.001919 10 6 0 3.376684 0.169431 0.509363 11 1 0 4.263262 0.690346 0.909591 12 7 0 3.774517 -0.729060 -0.599238 13 6 0 3.355813 -0.314158 -1.931756 14 6 0 1.828841 -0.150082 -2.001142 15 1 0 1.352594 -1.123016 -2.153783 16 1 0 1.584232 0.470390 -2.872548 17 1 0 3.668597 -1.092282 -2.637569 18 1 0 3.859835 0.616028 -2.265262 19 6 0 5.172589 -1.114982 -0.535252 20 1 0 5.372427 -1.909199 -1.263151 21 1 0 5.870671 -0.278461 -0.740826 22 1 0 5.407924 -1.509189 0.459470 23 6 0 1.881877 2.184343 1.071995 24 6 0 0.641744 2.676862 1.075760 25 6 0 -0.393103 2.423197 0.014720 26 6 0 -0.076369 1.258270 -0.994530 27 1 0 -0.139176 1.641889 -2.012937 28 8 0 -1.103996 0.223889 -0.908011 29 1 0 -0.533406 3.334582 -0.578295 30 8 0 -1.633210 2.180883 0.712292 31 6 0 -2.771008 2.412892 0.007224 32 8 0 -2.788981 2.907846 -1.097379 33 6 0 -3.975326 1.960819 0.795440 34 1 0 -3.943973 0.869751 0.891620 35 1 0 -3.954525 2.379799 1.806119 36 1 0 -4.886713 2.264739 0.279044 37 1 0 0.323796 3.362444 1.858562 38 1 0 2.577680 2.477713 1.857247 39 1 0 2.940443 1.877920 -0.730266 40 8 0 -2.758860 -1.756911 0.556393 41 6 0 -3.195699 -2.265273 -0.647047 42 8 0 -2.458986 -2.642072 -1.521113 43 6 0 -4.703624 -2.259346 -0.689862 44 1 0 -5.042680 -2.855258 -1.537922 45 1 0 -5.121258 -2.648885 0.242857 46 1 0 -5.060186 -1.229978 -0.809579 47 1 0 -1.300302 -3.056434 2.302704 48 1 0 1.081596 -2.640248 2.857240 49 1 0 2.730932 -0.120194 2.571823 50 1 0 3.435580 -1.548727 1.826056 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3099178 0.1692450 0.1372252 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19636 -19.18477 -19.17640 -19.13605 -19.13111 Alpha occ. eigenvalues -- -14.32467 -10.31805 -10.31196 -10.25342 -10.25194 Alpha occ. eigenvalues -- -10.24221 -10.23702 -10.22487 -10.21088 -10.21000 Alpha occ. eigenvalues -- -10.20620 -10.20592 -10.19750 -10.19672 -10.19529 Alpha occ. eigenvalues -- -10.19331 -10.19065 -10.18994 -10.18894 -10.18606 Alpha occ. eigenvalues -- -10.18308 -10.18041 -1.10299 -1.09729 -1.06449 Alpha occ. eigenvalues -- -1.01904 -1.00906 -0.93085 -0.86359 -0.84279 Alpha occ. eigenvalues -- -0.79576 -0.79020 -0.77321 -0.75401 -0.74153 Alpha occ. eigenvalues -- -0.73800 -0.72532 -0.70449 -0.67317 -0.64724 Alpha occ. eigenvalues -- -0.64310 -0.61824 -0.60740 -0.59753 -0.57362 Alpha occ. eigenvalues -- -0.56609 -0.54517 -0.51859 -0.51226 -0.49379 Alpha occ. eigenvalues -- -0.49151 -0.49069 -0.48205 -0.47855 -0.47337 Alpha occ. eigenvalues -- -0.47175 -0.46576 -0.45595 -0.45087 -0.44834 Alpha occ. eigenvalues -- -0.44563 -0.44360 -0.43124 -0.42201 -0.41486 Alpha occ. eigenvalues -- -0.41170 -0.40997 -0.40536 -0.39611 -0.39573 Alpha occ. eigenvalues -- -0.38804 -0.38744 -0.37724 -0.37450 -0.37155 Alpha occ. eigenvalues -- -0.36948 -0.36319 -0.35748 -0.35546 -0.34259 Alpha occ. eigenvalues -- -0.33720 -0.32775 -0.32222 -0.31196 -0.30666 Alpha occ. eigenvalues -- -0.30349 -0.29274 -0.27470 -0.27187 -0.25499 Alpha occ. eigenvalues -- -0.23203 -0.21185 -0.20711 Alpha virt. eigenvalues -- -0.00116 0.00227 0.01138 0.01527 0.02114 Alpha virt. eigenvalues -- 0.07142 0.08073 0.09420 0.09538 0.10371 Alpha virt. eigenvalues -- 0.10594 0.12177 0.12755 0.13174 0.13523 Alpha virt. eigenvalues -- 0.13890 0.14078 0.14923 0.15307 0.15800 Alpha virt. eigenvalues -- 0.16018 0.16151 0.16887 0.17340 0.17588 Alpha virt. eigenvalues -- 0.17686 0.18530 0.18807 0.19020 0.19465 Alpha virt. eigenvalues -- 0.19755 0.20189 0.21229 0.21505 0.21925 Alpha virt. eigenvalues -- 0.22609 0.23029 0.23623 0.24390 0.25525 Alpha virt. eigenvalues -- 0.26171 0.26762 0.27229 0.28103 0.28351 Alpha virt. eigenvalues -- 0.29546 0.29915 0.30953 0.32494 0.33454 Alpha virt. eigenvalues -- 0.34288 0.35484 0.36831 0.37808 0.38236 Alpha virt. eigenvalues -- 0.40197 0.41996 0.45622 0.47734 0.48460 Alpha virt. eigenvalues -- 0.48688 0.50668 0.51474 0.52265 0.52533 Alpha virt. eigenvalues -- 0.53359 0.53760 0.54005 0.54494 0.54731 Alpha virt. eigenvalues -- 0.55400 0.55645 0.56457 0.56953 0.57443 Alpha virt. eigenvalues -- 0.57966 0.58362 0.58659 0.59724 0.59963 Alpha virt. eigenvalues -- 0.60431 0.60663 0.61622 0.62051 0.62630 Alpha virt. eigenvalues -- 0.62927 0.63610 0.64012 0.65147 0.65437 Alpha virt. eigenvalues -- 0.66383 0.66439 0.67953 0.68462 0.68846 Alpha virt. eigenvalues -- 0.70527 0.71035 0.72439 0.72912 0.73403 Alpha virt. eigenvalues -- 0.74230 0.74907 0.75846 0.76319 0.76928 Alpha virt. eigenvalues -- 0.78112 0.79576 0.80810 0.81363 0.82073 Alpha virt. eigenvalues -- 0.82554 0.82919 0.83702 0.84094 0.84399 Alpha virt. eigenvalues -- 0.84945 0.85424 0.85892 0.86433 0.86868 Alpha virt. eigenvalues -- 0.87416 0.88017 0.88430 0.88880 0.89011 Alpha virt. eigenvalues -- 0.89722 0.90441 0.90602 0.90707 0.91607 Alpha virt. eigenvalues -- 0.91745 0.92003 0.92623 0.93872 0.94106 Alpha virt. eigenvalues -- 0.94805 0.95103 0.96110 0.96962 0.97445 Alpha virt. eigenvalues -- 0.97776 0.98953 0.99177 1.00342 1.01021 Alpha virt. eigenvalues -- 1.03273 1.04046 1.05037 1.06113 1.06983 Alpha virt. eigenvalues -- 1.07560 1.08969 1.10030 1.11468 1.12005 Alpha virt. eigenvalues -- 1.12949 1.14055 1.15070 1.16673 1.17738 Alpha virt. eigenvalues -- 1.19626 1.19926 1.20870 1.22251 1.23340 Alpha virt. eigenvalues -- 1.25471 1.25858 1.27111 1.27836 1.28933 Alpha virt. eigenvalues -- 1.32047 1.33547 1.34562 1.35649 1.36805 Alpha virt. eigenvalues -- 1.39183 1.39994 1.41333 1.42366 1.43277 Alpha virt. eigenvalues -- 1.44685 1.45213 1.46457 1.47370 1.48782 Alpha virt. eigenvalues -- 1.49606 1.51167 1.52717 1.53000 1.53851 Alpha 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-0.009458 0.002982 7 C -0.000025 0.000155 0.006781 0.005276 0.000069 -0.000619 8 C 0.000037 0.004152 -0.039065 -0.000109 0.000003 0.000008 9 C 0.005559 -0.053977 0.360330 0.000000 0.000000 0.000000 10 C -0.000082 -0.003409 -0.042260 0.000000 0.000000 0.000000 11 H -0.000001 0.004483 -0.004266 0.000000 0.000000 0.000000 12 N 0.000001 0.000007 -0.004686 0.000000 0.000000 0.000000 13 C 0.000000 0.000012 0.004516 0.000000 0.000000 0.000000 14 C 0.000007 -0.000172 -0.009108 0.000001 0.000005 -0.000011 15 H 0.000000 0.000003 0.000071 0.000001 0.000004 0.000084 16 H 0.000000 0.000004 0.001491 0.000000 -0.000001 0.000000 17 H 0.000000 0.000000 -0.000029 0.000000 0.000000 0.000000 18 H 0.000000 0.000014 0.001902 0.000000 0.000000 0.000000 19 C 0.000000 -0.000010 -0.000034 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 -0.000019 0.000000 0.000000 0.000000 21 H 0.000000 0.000002 0.000068 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000008 0.000000 0.000000 0.000000 23 C -0.034731 0.356035 -0.040612 0.000000 0.000000 0.000000 24 C 0.356844 -0.035096 -0.003489 0.000000 0.000000 0.000000 25 C -0.049086 0.005280 0.000657 -0.000004 -0.000001 -0.000001 26 C 0.004213 0.000073 -0.003114 -0.000066 -0.000043 0.000044 27 H -0.000157 0.000016 0.000900 -0.000001 -0.000002 0.000003 28 O -0.000062 0.000001 -0.000050 -0.001441 0.003734 -0.001164 29 H -0.001393 -0.000181 0.000258 0.000000 0.000000 0.000000 30 O 0.002800 -0.000056 -0.000008 -0.000041 -0.000009 0.000000 31 C 0.000136 0.000002 0.000000 0.000194 0.000038 -0.000001 32 O 0.000020 0.000000 0.000000 0.000000 0.000000 0.000000 33 C -0.000033 0.000000 0.000000 -0.001999 0.000009 0.000000 34 H 0.000000 0.000000 0.000000 0.008609 -0.000077 -0.000003 35 H 0.000008 0.000000 0.000000 0.000013 -0.000001 0.000000 36 H 0.000000 0.000000 0.000000 0.000006 0.000000 0.000000 37 H 0.583116 -0.008458 -0.000235 0.000000 0.000000 0.000000 38 H -0.008458 0.598221 0.001538 0.000000 0.000000 0.000000 39 H -0.000235 0.001538 0.614337 0.000000 0.000000 0.000000 40 O 0.000000 0.000000 0.000000 8.409692 0.219550 -0.079222 41 C 0.000000 0.000000 0.000000 0.219550 4.307885 0.589738 42 O 0.000000 0.000000 0.000000 -0.079222 0.589738 7.981526 43 C 0.000000 0.000000 0.000000 -0.097168 0.358562 -0.071529 44 H 0.000000 0.000000 0.000000 0.003308 -0.023411 0.002880 45 H 0.000000 0.000000 0.000000 0.004319 -0.020208 0.001791 46 H 0.000000 0.000000 0.000000 0.000793 -0.020501 0.000238 47 H 0.000000 0.000000 0.000000 -0.001470 0.000230 -0.000008 48 H 0.000000 0.000000 0.000000 -0.000049 -0.000002 0.000000 49 H -0.000013 0.001886 -0.000035 0.000000 0.000000 0.000000 50 H 0.000000 -0.000047 -0.000108 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 C 0.000000 0.000000 0.000000 0.000000 -0.000142 -0.006507 2 C 0.000000 0.000000 0.000000 0.000000 0.003641 -0.043418 3 C 0.000007 0.000000 0.000000 0.000000 -0.037689 0.354933 4 C -0.000285 0.000004 0.000043 -0.000007 0.349367 -0.039578 5 C 0.002691 -0.000075 -0.000074 -0.000037 -0.039655 0.004006 6 C 0.000171 0.000005 -0.000001 0.000005 0.006342 0.000611 7 C 0.000002 0.000000 0.000000 0.000000 0.000478 0.004587 8 C 0.000000 0.000000 0.000000 0.000000 0.000007 -0.000165 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000005 10 C 0.000000 0.000000 0.000000 0.000000 0.000001 0.000084 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 12 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000004 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000002 0.000000 0.000000 -0.000001 0.000004 0.000003 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 O -0.000147 0.000000 0.000001 0.000043 -0.000040 0.000002 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 O 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 31 C -0.000007 0.000000 0.000000 -0.000003 0.000000 0.000000 32 O 0.000000 0.000000 0.000000 0.000002 0.000000 0.000000 33 C -0.000168 0.000001 0.000001 0.000404 0.000000 0.000000 34 H 0.000175 0.000009 0.000005 0.000966 0.000000 0.000000 35 H 0.000005 0.000000 0.000000 -0.000007 0.000000 0.000000 36 H -0.000017 0.000000 0.000000 0.000100 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 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 O -0.097168 0.003308 0.004319 0.000793 -0.001470 -0.000049 41 C 0.358562 -0.023411 -0.020208 -0.020501 0.000230 -0.000002 42 O -0.071529 0.002880 0.001791 0.000238 -0.000008 0.000000 43 C 5.268349 0.360154 0.352041 0.358916 -0.000088 0.000000 44 H 0.360154 0.515510 -0.022964 -0.021276 0.000001 0.000000 45 H 0.352041 -0.022964 0.529479 -0.024578 0.000025 0.000000 46 H 0.358916 -0.021276 -0.024578 0.514940 0.000001 0.000000 47 H -0.000088 0.000001 0.000025 0.000001 0.589997 -0.005668 48 H 0.000000 0.000000 0.000000 0.000000 -0.005668 0.605732 49 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000926 50 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.002871 49 50 1 C 0.333098 0.352038 2 C -0.026986 -0.026168 3 C -0.002431 -0.001507 4 C -0.000073 -0.000003 5 C 0.000076 0.000008 6 C -0.000279 -0.000201 7 C -0.003408 0.000901 8 C 0.001318 0.000392 9 C -0.006126 0.004765 10 C -0.026498 -0.028299 11 H 0.001864 -0.001277 12 N 0.005419 -0.003307 13 C -0.000240 0.000208 14 C -0.000017 0.000013 15 H 0.000006 -0.000011 16 H 0.000002 -0.000001 17 H 0.000001 -0.000008 18 H 0.000026 0.000008 19 C -0.000127 0.000704 20 H 0.000001 -0.000241 21 H 0.000070 0.000125 22 H -0.000418 0.003808 23 C 0.004900 0.000089 24 C 0.000180 0.000002 25 C 0.000029 0.000001 26 C -0.000014 0.000006 27 H 0.000000 0.000000 28 O 0.000002 0.000000 29 H 0.000000 0.000000 30 O 0.000000 0.000000 31 C 0.000000 0.000000 32 O 0.000000 0.000000 33 C 0.000000 0.000000 34 H 0.000000 0.000000 35 H 0.000000 0.000000 36 H 0.000000 0.000000 37 H -0.000013 0.000000 38 H 0.001886 -0.000047 39 H -0.000035 -0.000108 40 O 0.000000 0.000000 41 C 0.000000 0.000000 42 O 0.000000 0.000000 43 C 0.000000 0.000000 44 H 0.000000 0.000000 45 H 0.000000 0.000000 46 H 0.000000 0.000000 47 H 0.000000 -0.000001 48 H 0.000926 0.002871 49 H 0.603860 -0.035396 50 H -0.035396 0.579087 Mulliken charges: 1 1 C -0.335483 2 C 0.172296 3 C -0.217788 4 C -0.169101 5 C 0.298960 6 C 0.375002 7 C 0.002901 8 C -0.010322 9 C -0.169853 10 C 0.015587 11 H 0.113533 12 N -0.389376 13 C -0.122423 14 C -0.279337 15 H 0.173471 16 H 0.135959 17 H 0.145123 18 H 0.109062 19 C -0.299252 20 H 0.152386 21 H 0.118799 22 H 0.149952 23 C -0.114690 24 C -0.117191 25 C 0.073522 26 C 0.071323 27 H 0.156816 28 O -0.550000 29 H 0.174688 30 O -0.463530 31 C 0.626115 32 O -0.472877 33 C -0.537669 34 H 0.196807 35 H 0.177814 36 H 0.176720 37 H 0.141538 38 H 0.130776 39 H 0.149266 40 O -0.535664 41 C 0.603926 42 O -0.438346 43 C -0.531667 44 H 0.185854 45 H 0.180121 46 H 0.190003 47 H 0.134666 48 H 0.121635 49 H 0.148398 50 H 0.151549 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035536 2 C 0.172296 3 C -0.096153 4 C -0.034434 5 C 0.298960 6 C 0.375002 7 C 0.002901 8 C -0.010322 9 C -0.020587 10 C 0.129120 12 N -0.389376 13 C 0.131762 14 C 0.030093 19 C 0.121885 23 C 0.016086 24 C 0.024347 25 C 0.248210 26 C 0.228140 28 O -0.550000 30 O -0.463530 31 C 0.626115 32 O -0.472877 33 C 0.013672 40 O -0.535664 41 C 0.603926 42 O -0.438346 43 C 0.024310 Electronic spatial extent (au): = 8587.9043 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0539 Y= 0.7912 Z= 2.4585 Tot= 3.2998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -134.9110 YY= -158.9745 ZZ= -156.0759 XY= 6.7248 XZ= -6.7092 YZ= -0.7645 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.0761 YY= -8.9874 ZZ= -6.0888 XY= 6.7248 XZ= -6.7092 YZ= -0.7645 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -84.9882 YYY= 1.0048 ZZZ= -4.1022 XYY= -4.5579 XXY= -33.7803 XXZ= 12.8202 XZZ= 12.0270 YZZ= -0.7090 YYZ= 33.8891 XYZ= -10.0442 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6269.5643 YYYY= -3109.6508 ZZZZ= -1409.8811 XXXY= 77.0041 XXXZ= 10.5164 YYYX= 61.0833 YYYZ= 13.8927 ZZZX= -9.3260 ZZZY= -7.7909 XXYY= -1602.8490 XXZZ= -1367.2964 YYZZ= -736.9218 XXYZ= 76.8344 YYXZ= -71.1557 ZZXY= -7.9127 N-N= 2.713813905749D+03 E-N=-8.326942720687D+03 KE= 1.233528714686D+03 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C21H23N1O5\BESSELMAN\24-Jun- 2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C21H23O5N heroin \\0,1\C,-0.0076994075,0.2493189138,-0.0704889494\C,-0.0420047243,0.180 6482459,1.4419985098\C,1.0852123586,0.1822071496,2.2817640604\C,0.9401 506254,0.2880587053,3.6683620791\C,-0.318694313,0.4517667757,4.2572343 28\C,-1.4271879578,0.462926874,3.4231054266\C,-1.2775571307,0.25650312 96,2.0610530613\C,-2.65414067,0.2675019355,1.4280889857\C,-2.521107482 3,0.8519867545,0.0133842269\C,-1.4069605477,0.0157887957,-0.6902680428 \H,-1.3786597868,0.3335510081,-1.7465732004\N,-1.7118345619,-1.4313660 884,-0.6045531793\C,-3.0322207384,-1.7708210272,-0.0903441875\C,-3.245 8725598,-1.1743572886,1.310355783\H,-2.7854937656,-1.8166090789,2.0668 437899\H,-4.3230725186,-1.1501782735,1.5182603696\H,-3.0972555414,-2.8 634634969,-0.0321471659\H,-3.8480103413,-1.4559049886,-0.7728579883\C, -1.3708282187,-2.150065513,-1.8189761483\H,-1.4476444919,-3.2292856509 ,-1.6459542048\H,-2.0208764868,-1.894134988,-2.67995394\H,-0.336114514 2,-1.932472445,-2.1058088844\C,-2.2606304986,2.3312976624,0.031214697\ C,-2.6078784963,3.1146336539,1.0541144068\C,-3.326556995,2.6535272547, 2.2918308445\C,-3.3923454662,1.0970001312,2.5128656025\H,-4.4326334792 ,0.799261111,2.6448301232\O,-2.7268180818,0.7373650691,3.7623389324\H, -4.3596032738,3.0198469212,2.2673517591\O,-2.6753711013,3.3069365505,3 .4018752812\C,-3.416534169,3.4467166032,4.5317748497\O,-4.5914912465,3 .1646351263,4.6049656067\C,-2.5635479541,3.987608142,5.6524380106\H,-1 .8152669516,3.2335221278,5.9209397352\H,-2.0248009963,4.8836245546,5.3 293975008\H,-3.1917981986,4.214683324,6.5146418517\H,-2.4254794834,4.1 86539719,1.0136246369\H,-1.7964184733,2.7737500865,-0.8494515273\H,-3. 4508530044,0.6857194835,-0.5502015632\O,-0.4178983443,0.7082846277,5.6 263855017\C,-1.069237801,-0.2260421201,6.4011881196\O,-1.4975731312,-1 .2670885986,5.9751985067\C,-1.163931064,0.2636527487,7.8248930183\H,-1 .4778697207,-0.558497429,8.4689342746\H,-0.2057355939,0.6692161533,8.1 617964457\H,-1.9051444452,1.0687313541,7.8842205915\H,1.8121572538,0.2 908075472,4.3155398725\H,2.0832526202,0.1164080912,1.8558147571\H,0.37 05905618,1.2378434809,-0.3716531883\H,0.6892103437,-0.4880341473,-0.48 66832789\\Version=EM64L-G09RevD.01\State=1-A\HF=-1244.9364411\RMSD=4.6 38e-09\RMSF=4.165e-06\Dipole=0.6007457,0.5248591,-1.0242335\Quadrupole =-5.3018986,-4.8650989,10.1669975,3.0470035,5.6844815,5.1398418\PG=C01 [X(C21H23N1O5)]\\@ KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891 Job cpu time: 0 days 10 hours 10 minutes 27.9 seconds. File lengths (MBytes): RWF= 128 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 09 at Mon Jun 24 00:22:19 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-13362/385253/Gau-25094.chk" ---------------- C21H23O5N heroin ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0076994075,0.2493189138,-0.0704889494 C,0,-0.0420047243,0.1806482459,1.4419985098 C,0,1.0852123586,0.1822071496,2.2817640604 C,0,0.9401506254,0.2880587053,3.6683620791 C,0,-0.318694313,0.4517667757,4.257234328 C,0,-1.4271879578,0.462926874,3.4231054266 C,0,-1.2775571307,0.2565031296,2.0610530613 C,0,-2.65414067,0.2675019355,1.4280889857 C,0,-2.5211074823,0.8519867545,0.0133842269 C,0,-1.4069605477,0.0157887957,-0.6902680428 H,0,-1.3786597868,0.3335510081,-1.7465732004 N,0,-1.7118345619,-1.4313660884,-0.6045531793 C,0,-3.0322207384,-1.7708210272,-0.0903441875 C,0,-3.2458725598,-1.1743572886,1.310355783 H,0,-2.7854937656,-1.8166090789,2.0668437899 H,0,-4.3230725186,-1.1501782735,1.5182603696 H,0,-3.0972555414,-2.8634634969,-0.0321471659 H,0,-3.8480103413,-1.4559049886,-0.7728579883 C,0,-1.3708282187,-2.150065513,-1.8189761483 H,0,-1.4476444919,-3.2292856509,-1.6459542048 H,0,-2.0208764868,-1.894134988,-2.67995394 H,0,-0.3361145142,-1.932472445,-2.1058088844 C,0,-2.2606304986,2.3312976624,0.031214697 C,0,-2.6078784963,3.1146336539,1.0541144068 C,0,-3.326556995,2.6535272547,2.2918308445 C,0,-3.3923454662,1.0970001312,2.5128656025 H,0,-4.4326334792,0.799261111,2.6448301232 O,0,-2.7268180818,0.7373650691,3.7623389324 H,0,-4.3596032738,3.0198469212,2.2673517591 O,0,-2.6753711013,3.3069365505,3.4018752812 C,0,-3.416534169,3.4467166032,4.5317748497 O,0,-4.5914912465,3.1646351263,4.6049656067 C,0,-2.5635479541,3.987608142,5.6524380106 H,0,-1.8152669516,3.2335221278,5.9209397352 H,0,-2.0248009963,4.8836245546,5.3293975008 H,0,-3.1917981986,4.214683324,6.5146418517 H,0,-2.4254794834,4.186539719,1.0136246369 H,0,-1.7964184733,2.7737500865,-0.8494515273 H,0,-3.4508530044,0.6857194835,-0.5502015632 O,0,-0.4178983443,0.7082846277,5.6263855017 C,0,-1.069237801,-0.2260421201,6.4011881196 O,0,-1.4975731312,-1.2670885986,5.9751985067 C,0,-1.163931064,0.2636527487,7.8248930183 H,0,-1.4778697207,-0.558497429,8.4689342746 H,0,-0.2057355939,0.6692161533,8.1617964457 H,0,-1.9051444452,1.0687313541,7.8842205915 H,0,1.8121572538,0.2908075472,4.3155398725 H,0,2.0832526202,0.1164080912,1.8558147571 H,0,0.3705905618,1.2378434809,-0.3716531883 H,0,0.6892103437,-0.4880341473,-0.4866832789 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.5481 calculate D2E/DX2 analytically ! ! R3 R(1,49) 1.1004 calculate D2E/DX2 analytically ! ! R4 R(1,50) 1.0966 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4056 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.384 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3982 calculate D2E/DX2 analytically ! ! R8 R(3,48) 1.0871 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3994 calculate D2E/DX2 analytically ! ! R10 R(4,47) 1.0859 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3873 calculate D2E/DX2 analytically ! ! R12 R(5,40) 1.3965 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3857 calculate D2E/DX2 analytically ! ! R14 R(6,28) 1.3709 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.5152 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.5365 calculate D2E/DX2 analytically ! ! R17 R(8,14) 1.563 calculate D2E/DX2 analytically ! ! R18 R(8,26) 1.5523 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.5607 calculate D2E/DX2 analytically ! ! R20 R(9,23) 1.5022 calculate D2E/DX2 analytically ! ! R21 R(9,39) 1.0999 calculate D2E/DX2 analytically ! ! R22 R(10,11) 1.1034 calculate D2E/DX2 analytically ! ! R23 R(10,12) 1.4814 calculate D2E/DX2 analytically ! ! R24 R(12,13) 1.4571 calculate D2E/DX2 analytically ! ! R25 R(12,19) 1.4518 calculate D2E/DX2 analytically ! ! R26 R(13,14) 1.5373 calculate D2E/DX2 analytically ! ! R27 R(13,17) 1.0961 calculate D2E/DX2 analytically ! ! R28 R(13,18) 1.1093 calculate D2E/DX2 analytically ! ! R29 R(14,15) 1.0939 calculate D2E/DX2 analytically ! ! R30 R(14,16) 1.0973 calculate D2E/DX2 analytically ! ! R31 R(19,20) 1.0957 calculate D2E/DX2 analytically ! ! R32 R(19,21) 1.1088 calculate D2E/DX2 analytically ! ! R33 R(19,22) 1.0956 calculate D2E/DX2 analytically ! ! R34 R(23,24) 1.3344 calculate D2E/DX2 analytically ! ! R35 R(23,38) 1.0894 calculate D2E/DX2 analytically ! ! R36 R(24,25) 1.5037 calculate D2E/DX2 analytically ! ! R37 R(24,37) 1.0881 calculate D2E/DX2 analytically ! ! R38 R(25,26) 1.5735 calculate D2E/DX2 analytically ! ! R39 R(25,29) 1.0963 calculate D2E/DX2 analytically ! ! R40 R(25,30) 1.4433 calculate D2E/DX2 analytically ! ! R41 R(26,27) 1.0901 calculate D2E/DX2 analytically ! ! R42 R(26,28) 1.4606 calculate D2E/DX2 analytically ! ! R43 R(30,31) 1.3585 calculate D2E/DX2 analytically ! ! R44 R(31,32) 1.2106 calculate D2E/DX2 analytically ! ! R45 R(31,33) 1.5087 calculate D2E/DX2 analytically ! ! R46 R(33,34) 1.0957 calculate D2E/DX2 analytically ! ! R47 R(33,35) 1.0943 calculate D2E/DX2 analytically ! ! R48 R(33,36) 1.0907 calculate D2E/DX2 analytically ! ! R49 R(40,41) 1.3775 calculate D2E/DX2 analytically ! ! R50 R(41,42) 1.2036 calculate D2E/DX2 analytically ! ! R51 R(41,43) 1.5085 calculate D2E/DX2 analytically ! ! R52 R(43,44) 1.0905 calculate D2E/DX2 analytically ! ! R53 R(43,45) 1.0937 calculate D2E/DX2 analytically ! ! R54 R(43,46) 1.0959 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 111.8712 calculate D2E/DX2 analytically ! ! A2 A(2,1,49) 108.7744 calculate D2E/DX2 analytically ! ! A3 A(2,1,50) 111.2809 calculate D2E/DX2 analytically ! ! A4 A(10,1,49) 109.6731 calculate D2E/DX2 analytically ! ! A5 A(10,1,50) 108.7256 calculate D2E/DX2 analytically ! ! A6 A(49,1,50) 106.36 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.341 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 117.6741 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 116.6546 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.6213 calculate D2E/DX2 analytically ! ! A11 A(2,3,48) 120.1366 calculate D2E/DX2 analytically ! ! A12 A(4,3,48) 119.2353 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.2996 calculate D2E/DX2 analytically ! ! A14 A(3,4,47) 120.5247 calculate D2E/DX2 analytically ! ! A15 A(5,4,47) 118.1173 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 117.8206 calculate D2E/DX2 analytically ! ! A17 A(4,5,40) 119.8651 calculate D2E/DX2 analytically ! ! A18 A(6,5,40) 122.0892 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.2325 calculate D2E/DX2 analytically ! ! A20 A(5,6,28) 127.611 calculate D2E/DX2 analytically ! ! A21 A(7,6,28) 112.0497 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 122.9704 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 128.6532 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 108.1456 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 107.9835 calculate D2E/DX2 analytically ! ! A26 A(7,8,14) 111.6373 calculate D2E/DX2 analytically ! ! A27 A(7,8,26) 98.2794 calculate D2E/DX2 analytically ! ! A28 A(9,8,14) 108.3216 calculate D2E/DX2 analytically ! ! A29 A(9,8,26) 118.7721 calculate D2E/DX2 analytically ! ! A30 A(14,8,26) 111.4409 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 105.8505 calculate D2E/DX2 analytically ! ! A32 A(8,9,23) 112.2535 calculate D2E/DX2 analytically ! ! A33 A(8,9,39) 109.9445 calculate D2E/DX2 analytically ! ! A34 A(10,9,23) 114.1548 calculate D2E/DX2 analytically ! ! A35 A(10,9,39) 106.9445 calculate D2E/DX2 analytically ! ! A36 A(23,9,39) 107.5496 calculate D2E/DX2 analytically ! ! A37 A(1,10,9) 112.5773 calculate D2E/DX2 analytically ! ! A38 A(1,10,11) 108.4592 calculate D2E/DX2 analytically ! ! A39 A(1,10,12) 108.0721 calculate D2E/DX2 analytically ! ! A40 A(9,10,11) 107.195 calculate D2E/DX2 analytically ! ! A41 A(9,10,12) 110.5119 calculate D2E/DX2 analytically ! ! A42 A(11,10,12) 109.998 calculate D2E/DX2 analytically ! ! A43 A(10,12,13) 115.7534 calculate D2E/DX2 analytically ! ! A44 A(10,12,19) 112.7595 calculate D2E/DX2 analytically ! ! A45 A(13,12,19) 113.1246 calculate D2E/DX2 analytically ! ! A46 A(12,13,14) 110.9216 calculate D2E/DX2 analytically ! ! A47 A(12,13,17) 107.7421 calculate D2E/DX2 analytically ! ! A48 A(12,13,18) 112.5295 calculate D2E/DX2 analytically ! ! A49 A(14,13,17) 109.277 calculate D2E/DX2 analytically ! ! A50 A(14,13,18) 110.3797 calculate D2E/DX2 analytically ! ! A51 A(17,13,18) 105.7847 calculate D2E/DX2 analytically ! ! A52 A(8,14,13) 111.9584 calculate D2E/DX2 analytically ! ! A53 A(8,14,15) 109.2797 calculate D2E/DX2 analytically ! ! A54 A(8,14,16) 109.6966 calculate D2E/DX2 analytically ! ! A55 A(13,14,15) 110.1081 calculate D2E/DX2 analytically ! ! A56 A(13,14,16) 108.5176 calculate D2E/DX2 analytically ! ! A57 A(15,14,16) 107.1597 calculate D2E/DX2 analytically ! ! A58 A(12,19,20) 109.8187 calculate D2E/DX2 analytically ! ! A59 A(12,19,21) 113.4275 calculate D2E/DX2 analytically ! ! A60 A(12,19,22) 110.0312 calculate D2E/DX2 analytically ! ! A61 A(20,19,21) 107.9913 calculate D2E/DX2 analytically ! ! A62 A(20,19,22) 107.6489 calculate D2E/DX2 analytically ! ! A63 A(21,19,22) 107.7325 calculate D2E/DX2 analytically ! ! A64 A(9,23,24) 122.8259 calculate D2E/DX2 analytically ! ! A65 A(9,23,38) 117.6615 calculate D2E/DX2 analytically ! ! A66 A(24,23,38) 119.4826 calculate D2E/DX2 analytically ! ! A67 A(23,24,25) 125.1243 calculate D2E/DX2 analytically ! ! A68 A(23,24,37) 120.4096 calculate D2E/DX2 analytically ! ! A69 A(25,24,37) 114.3839 calculate D2E/DX2 analytically ! ! A70 A(24,25,26) 116.0368 calculate D2E/DX2 analytically ! ! A71 A(24,25,29) 109.2391 calculate D2E/DX2 analytically ! ! A72 A(24,25,30) 106.1764 calculate D2E/DX2 analytically ! ! A73 A(26,25,29) 107.1132 calculate D2E/DX2 analytically ! ! A74 A(26,25,30) 111.0174 calculate D2E/DX2 analytically ! ! A75 A(29,25,30) 106.9197 calculate D2E/DX2 analytically ! ! A76 A(8,26,25) 114.2387 calculate D2E/DX2 analytically ! ! A77 A(8,26,27) 113.1083 calculate D2E/DX2 analytically ! ! A78 A(8,26,28) 104.4498 calculate D2E/DX2 analytically ! ! A79 A(25,26,27) 109.0924 calculate D2E/DX2 analytically ! ! A80 A(25,26,28) 110.1619 calculate D2E/DX2 analytically ! ! A81 A(27,26,28) 105.3089 calculate D2E/DX2 analytically ! ! A82 A(6,28,26) 105.6382 calculate D2E/DX2 analytically ! ! A83 A(25,30,31) 116.1104 calculate D2E/DX2 analytically ! ! A84 A(30,31,32) 123.7685 calculate D2E/DX2 analytically ! ! A85 A(30,31,33) 110.258 calculate D2E/DX2 analytically ! ! A86 A(32,31,33) 125.9727 calculate D2E/DX2 analytically ! ! A87 A(31,33,34) 108.7471 calculate D2E/DX2 analytically ! ! A88 A(31,33,35) 110.649 calculate D2E/DX2 analytically ! ! A89 A(31,33,36) 109.6438 calculate D2E/DX2 analytically ! ! A90 A(34,33,35) 107.4356 calculate D2E/DX2 analytically ! ! A91 A(34,33,36) 110.0548 calculate D2E/DX2 analytically ! ! A92 A(35,33,36) 110.2717 calculate D2E/DX2 analytically ! ! A93 A(5,40,41) 117.4162 calculate D2E/DX2 analytically ! ! A94 A(40,41,42) 123.7697 calculate D2E/DX2 analytically ! ! A95 A(40,41,43) 109.8975 calculate D2E/DX2 analytically ! ! A96 A(42,41,43) 126.3308 calculate D2E/DX2 analytically ! ! A97 A(41,43,44) 109.3115 calculate D2E/DX2 analytically ! ! A98 A(41,43,45) 110.8611 calculate D2E/DX2 analytically ! ! A99 A(41,43,46) 109.3907 calculate D2E/DX2 analytically ! ! A100 A(44,43,45) 110.4784 calculate D2E/DX2 analytically ! ! A101 A(44,43,46) 109.0956 calculate D2E/DX2 analytically ! ! A102 A(45,43,46) 107.6657 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) 171.4982 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,7) -15.3438 calculate D2E/DX2 analytically ! ! D3 D(49,1,2,3) -67.1963 calculate D2E/DX2 analytically ! ! D4 D(49,1,2,7) 105.9617 calculate D2E/DX2 analytically ! ! D5 D(50,1,2,3) 49.6547 calculate D2E/DX2 analytically ! ! D6 D(50,1,2,7) -137.1872 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,9) 46.9287 calculate D2E/DX2 analytically ! ! D8 D(2,1,10,11) 165.3741 calculate D2E/DX2 analytically ! ! D9 D(2,1,10,12) -75.4054 calculate D2E/DX2 analytically ! ! D10 D(49,1,10,9) -73.8561 calculate D2E/DX2 analytically ! ! D11 D(49,1,10,11) 44.5893 calculate D2E/DX2 analytically ! ! D12 D(49,1,10,12) 163.8097 calculate D2E/DX2 analytically ! ! D13 D(50,1,10,9) 170.2285 calculate D2E/DX2 analytically ! ! D14 D(50,1,10,11) -71.3261 calculate D2E/DX2 analytically ! ! D15 D(50,1,10,12) 47.8943 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 171.7589 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,48) -7.2818 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) -1.4616 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,48) 179.4976 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,6) -167.2312 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,8) 6.5746 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,6) 6.5265 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,8) -179.6677 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -2.7278 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,47) -179.8952 calculate D2E/DX2 analytically ! ! D26 D(48,3,4,5) 176.3215 calculate D2E/DX2 analytically ! ! D27 D(48,3,4,47) -0.8459 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 2.03 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,40) -172.6338 calculate D2E/DX2 analytically ! ! D30 D(47,4,5,6) 179.2636 calculate D2E/DX2 analytically ! ! D31 D(47,4,5,40) 4.5997 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) 2.8455 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,28) -173.0847 calculate D2E/DX2 analytically ! ! D34 D(40,5,6,7) 177.3831 calculate D2E/DX2 analytically ! ! D35 D(40,5,6,28) 1.453 calculate D2E/DX2 analytically ! ! D36 D(4,5,40,41) -117.3286 calculate D2E/DX2 analytically ! ! D37 D(6,5,40,41) 68.2425 calculate D2E/DX2 analytically ! ! D38 D(5,6,7,2) -7.3925 calculate D2E/DX2 analytically ! ! D39 D(5,6,7,8) 177.6947 calculate D2E/DX2 analytically ! ! D40 D(28,6,7,2) 169.1298 calculate D2E/DX2 analytically ! ! D41 D(28,6,7,8) -5.7829 calculate D2E/DX2 analytically ! ! D42 D(5,6,28,26) 159.7866 calculate D2E/DX2 analytically ! ! D43 D(7,6,28,26) -16.42 calculate D2E/DX2 analytically ! ! D44 D(2,7,8,9) -27.1195 calculate D2E/DX2 analytically ! ! D45 D(2,7,8,14) 91.848 calculate D2E/DX2 analytically ! ! D46 D(2,7,8,26) -151.0795 calculate D2E/DX2 analytically ! ! D47 D(6,7,8,9) 147.4142 calculate D2E/DX2 analytically ! ! D48 D(6,7,8,14) -93.6183 calculate D2E/DX2 analytically ! ! D49 D(6,7,8,26) 23.4542 calculate D2E/DX2 analytically ! ! D50 D(7,8,9,10) 53.1714 calculate D2E/DX2 analytically ! ! D51 D(7,8,9,23) -71.9833 calculate D2E/DX2 analytically ! ! D52 D(7,8,9,39) 168.3426 calculate D2E/DX2 analytically ! ! D53 D(14,8,9,10) -67.8834 calculate D2E/DX2 analytically ! ! D54 D(14,8,9,23) 166.9619 calculate D2E/DX2 analytically ! ! D55 D(14,8,9,39) 47.2877 calculate D2E/DX2 analytically ! ! D56 D(26,8,9,10) 163.7179 calculate D2E/DX2 analytically ! ! D57 D(26,8,9,23) 38.5632 calculate D2E/DX2 analytically ! ! D58 D(26,8,9,39) -81.111 calculate D2E/DX2 analytically ! ! D59 D(7,8,14,13) -97.5761 calculate D2E/DX2 analytically ! ! D60 D(7,8,14,15) 24.6823 calculate D2E/DX2 analytically ! ! D61 D(7,8,14,16) 141.8897 calculate D2E/DX2 analytically ! ! D62 D(9,8,14,13) 21.1903 calculate D2E/DX2 analytically ! ! D63 D(9,8,14,15) 143.4487 calculate D2E/DX2 analytically ! ! D64 D(9,8,14,16) -99.3439 calculate D2E/DX2 analytically ! ! D65 D(26,8,14,13) 153.6266 calculate D2E/DX2 analytically ! ! D66 D(26,8,14,15) -84.1149 calculate D2E/DX2 analytically ! ! D67 D(26,8,14,16) 33.0925 calculate D2E/DX2 analytically ! ! D68 D(7,8,26,25) 88.0159 calculate D2E/DX2 analytically ! ! D69 D(7,8,26,27) -146.384 calculate D2E/DX2 analytically ! ! D70 D(7,8,26,28) -32.4059 calculate D2E/DX2 analytically ! ! D71 D(9,8,26,25) -27.8232 calculate D2E/DX2 analytically ! ! D72 D(9,8,26,27) 97.7769 calculate D2E/DX2 analytically ! ! D73 D(9,8,26,28) -148.245 calculate D2E/DX2 analytically ! ! D74 D(14,8,26,25) -154.7604 calculate D2E/DX2 analytically ! ! D75 D(14,8,26,27) -29.1603 calculate D2E/DX2 analytically ! ! D76 D(14,8,26,28) 84.8178 calculate D2E/DX2 analytically ! ! D77 D(8,9,10,1) -67.645 calculate D2E/DX2 analytically ! ! D78 D(8,9,10,11) 173.1705 calculate D2E/DX2 analytically ! ! D79 D(8,9,10,12) 53.303 calculate D2E/DX2 analytically ! ! D80 D(23,9,10,1) 56.3265 calculate D2E/DX2 analytically ! ! D81 D(23,9,10,11) -62.858 calculate D2E/DX2 analytically ! ! D82 D(23,9,10,12) 177.2745 calculate D2E/DX2 analytically ! ! D83 D(39,9,10,1) 175.1492 calculate D2E/DX2 analytically ! ! D84 D(39,9,10,11) 55.9647 calculate D2E/DX2 analytically ! ! D85 D(39,9,10,12) -63.9028 calculate D2E/DX2 analytically ! ! D86 D(8,9,23,24) -24.0276 calculate D2E/DX2 analytically ! ! D87 D(8,9,23,38) 157.9734 calculate D2E/DX2 analytically ! ! D88 D(10,9,23,24) -144.4874 calculate D2E/DX2 analytically ! ! D89 D(10,9,23,38) 37.5137 calculate D2E/DX2 analytically ! ! D90 D(39,9,23,24) 97.0338 calculate D2E/DX2 analytically ! ! D91 D(39,9,23,38) -80.9651 calculate D2E/DX2 analytically ! ! D92 D(1,10,12,13) 132.4704 calculate D2E/DX2 analytically ! ! D93 D(1,10,12,19) -95.056 calculate D2E/DX2 analytically ! ! D94 D(9,10,12,13) 8.8787 calculate D2E/DX2 analytically ! ! D95 D(9,10,12,19) 141.3523 calculate D2E/DX2 analytically ! ! D96 D(11,10,12,13) -109.2883 calculate D2E/DX2 analytically ! ! D97 D(11,10,12,19) 23.1853 calculate D2E/DX2 analytically ! ! D98 D(10,12,13,14) -57.4331 calculate D2E/DX2 analytically ! ! D99 D(10,12,13,17) -176.9976 calculate D2E/DX2 analytically ! ! D100 D(10,12,13,18) 66.7755 calculate D2E/DX2 analytically ! ! D101 D(19,12,13,14) 170.2626 calculate D2E/DX2 analytically ! ! D102 D(19,12,13,17) 50.6981 calculate D2E/DX2 analytically ! ! D103 D(19,12,13,18) -65.5288 calculate D2E/DX2 analytically ! ! D104 D(10,12,19,20) 170.0965 calculate D2E/DX2 analytically ! ! D105 D(10,12,19,21) -68.9744 calculate D2E/DX2 analytically ! ! D106 D(10,12,19,22) 51.7752 calculate D2E/DX2 analytically ! ! D107 D(13,12,19,20) -56.1536 calculate D2E/DX2 analytically ! ! D108 D(13,12,19,21) 64.7755 calculate D2E/DX2 analytically ! ! D109 D(13,12,19,22) -174.4749 calculate D2E/DX2 analytically ! ! D110 D(12,13,14,8) 39.8659 calculate D2E/DX2 analytically ! ! D111 D(12,13,14,15) -81.9184 calculate D2E/DX2 analytically ! ! D112 D(12,13,14,16) 161.0832 calculate D2E/DX2 analytically ! ! D113 D(17,13,14,8) 158.5073 calculate D2E/DX2 analytically ! ! D114 D(17,13,14,15) 36.723 calculate D2E/DX2 analytically ! ! D115 D(17,13,14,16) -80.2754 calculate D2E/DX2 analytically ! ! D116 D(18,13,14,8) -85.5576 calculate D2E/DX2 analytically ! ! D117 D(18,13,14,15) 152.6581 calculate D2E/DX2 analytically ! ! D118 D(18,13,14,16) 35.6596 calculate D2E/DX2 analytically ! ! D119 D(9,23,24,25) -1.7538 calculate D2E/DX2 analytically ! ! D120 D(9,23,24,37) -178.2655 calculate D2E/DX2 analytically ! ! D121 D(38,23,24,25) 176.2102 calculate D2E/DX2 analytically ! ! D122 D(38,23,24,37) -0.3015 calculate D2E/DX2 analytically ! ! D123 D(23,24,25,26) 13.4655 calculate D2E/DX2 analytically ! ! D124 D(23,24,25,29) -107.6903 calculate D2E/DX2 analytically ! ! D125 D(23,24,25,30) 137.3367 calculate D2E/DX2 analytically ! ! D126 D(37,24,25,26) -169.8374 calculate D2E/DX2 analytically ! ! D127 D(37,24,25,29) 69.0068 calculate D2E/DX2 analytically ! ! D128 D(37,24,25,30) -45.9662 calculate D2E/DX2 analytically ! ! D129 D(24,25,26,8) 1.9453 calculate D2E/DX2 analytically ! ! D130 D(24,25,26,27) -125.7389 calculate D2E/DX2 analytically ! ! D131 D(24,25,26,28) 119.1282 calculate D2E/DX2 analytically ! ! D132 D(29,25,26,8) 124.2304 calculate D2E/DX2 analytically ! ! D133 D(29,25,26,27) -3.4537 calculate D2E/DX2 analytically ! ! D134 D(29,25,26,28) -118.5867 calculate D2E/DX2 analytically ! ! D135 D(30,25,26,8) -119.3776 calculate D2E/DX2 analytically ! ! D136 D(30,25,26,27) 112.9383 calculate D2E/DX2 analytically ! ! D137 D(30,25,26,28) -2.1946 calculate D2E/DX2 analytically ! ! D138 D(24,25,30,31) 156.5556 calculate D2E/DX2 analytically ! ! D139 D(26,25,30,31) -76.4979 calculate D2E/DX2 analytically ! ! D140 D(29,25,30,31) 40.0132 calculate D2E/DX2 analytically ! ! D141 D(8,26,28,6) 31.1621 calculate D2E/DX2 analytically ! ! D142 D(25,26,28,6) -91.9473 calculate D2E/DX2 analytically ! ! D143 D(27,26,28,6) 150.5512 calculate D2E/DX2 analytically ! ! D144 D(25,30,31,32) -6.5925 calculate D2E/DX2 analytically ! ! D145 D(25,30,31,33) 173.1053 calculate D2E/DX2 analytically ! ! D146 D(30,31,33,34) -66.7376 calculate D2E/DX2 analytically ! ! D147 D(30,31,33,35) 51.0403 calculate D2E/DX2 analytically ! ! D148 D(30,31,33,36) 172.8874 calculate D2E/DX2 analytically ! ! D149 D(32,31,33,34) 112.952 calculate D2E/DX2 analytically ! ! D150 D(32,31,33,35) -129.2701 calculate D2E/DX2 analytically ! ! D151 D(32,31,33,36) -7.4229 calculate D2E/DX2 analytically ! ! D152 D(5,40,41,42) 3.5111 calculate D2E/DX2 analytically ! ! D153 D(5,40,41,43) -175.9949 calculate D2E/DX2 analytically ! ! D154 D(40,41,43,44) -167.7188 calculate D2E/DX2 analytically ! ! D155 D(40,41,43,45) -45.6959 calculate D2E/DX2 analytically ! ! D156 D(40,41,43,46) 72.8858 calculate D2E/DX2 analytically ! ! D157 D(42,41,43,44) 12.7909 calculate D2E/DX2 analytically ! ! D158 D(42,41,43,45) 134.8138 calculate D2E/DX2 analytically ! ! D159 D(42,41,43,46) -106.6045 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 -0.007699 0.249319 -0.070489 2 6 0 -0.042005 0.180648 1.441999 3 6 0 1.085212 0.182207 2.281764 4 6 0 0.940151 0.288059 3.668362 5 6 0 -0.318694 0.451767 4.257234 6 6 0 -1.427188 0.462927 3.423105 7 6 0 -1.277557 0.256503 2.061053 8 6 0 -2.654141 0.267502 1.428089 9 6 0 -2.521107 0.851987 0.013384 10 6 0 -1.406961 0.015789 -0.690268 11 1 0 -1.378660 0.333551 -1.746573 12 7 0 -1.711835 -1.431366 -0.604553 13 6 0 -3.032221 -1.770821 -0.090344 14 6 0 -3.245873 -1.174357 1.310356 15 1 0 -2.785494 -1.816609 2.066844 16 1 0 -4.323073 -1.150178 1.518260 17 1 0 -3.097256 -2.863463 -0.032147 18 1 0 -3.848010 -1.455905 -0.772858 19 6 0 -1.370828 -2.150066 -1.818976 20 1 0 -1.447644 -3.229286 -1.645954 21 1 0 -2.020876 -1.894135 -2.679954 22 1 0 -0.336115 -1.932472 -2.105809 23 6 0 -2.260630 2.331298 0.031215 24 6 0 -2.607878 3.114634 1.054114 25 6 0 -3.326557 2.653527 2.291831 26 6 0 -3.392345 1.097000 2.512866 27 1 0 -4.432633 0.799261 2.644830 28 8 0 -2.726818 0.737365 3.762339 29 1 0 -4.359603 3.019847 2.267352 30 8 0 -2.675371 3.306937 3.401875 31 6 0 -3.416534 3.446717 4.531775 32 8 0 -4.591491 3.164635 4.604966 33 6 0 -2.563548 3.987608 5.652438 34 1 0 -1.815267 3.233522 5.920940 35 1 0 -2.024801 4.883625 5.329398 36 1 0 -3.191798 4.214683 6.514642 37 1 0 -2.425479 4.186540 1.013625 38 1 0 -1.796418 2.773750 -0.849452 39 1 0 -3.450853 0.685719 -0.550202 40 8 0 -0.417898 0.708285 5.626386 41 6 0 -1.069238 -0.226042 6.401188 42 8 0 -1.497573 -1.267089 5.975199 43 6 0 -1.163931 0.263653 7.824893 44 1 0 -1.477870 -0.558497 8.468934 45 1 0 -0.205736 0.669216 8.161796 46 1 0 -1.905144 1.068731 7.884221 47 1 0 1.812157 0.290808 4.315540 48 1 0 2.083253 0.116408 1.855815 49 1 0 0.370591 1.237843 -0.371653 50 1 0 0.689210 -0.488034 -0.486683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514434 0.000000 3 C 2.594620 1.405641 0.000000 4 C 3.857321 2.435746 1.398178 0.000000 5 C 4.343604 2.841763 2.438462 1.399379 0.000000 6 C 3.777006 2.433762 2.773737 2.386424 1.387319 7 C 2.481141 1.384042 2.374218 2.739099 2.404321 8 C 3.041335 2.613617 3.836508 4.235348 3.673190 9 C 2.586013 2.938977 4.312736 5.065292 4.798027 10 C 1.548094 2.537094 3.882215 4.957895 5.084504 11 H 2.166999 3.460783 4.724518 5.890711 6.097803 12 N 2.452346 3.094397 4.331041 5.314814 5.396666 13 C 3.637181 3.885576 5.137555 5.843509 5.586104 14 C 3.797282 3.481112 4.641357 5.022116 4.460577 15 H 4.068463 3.450536 4.361631 4.568907 4.003553 16 H 4.806783 4.483799 5.622076 5.864553 5.109134 17 H 4.385914 4.557881 5.667745 6.318743 6.091793 18 H 4.260176 4.697827 6.029164 6.759610 6.434059 19 C 3.266860 4.222790 5.318618 6.433969 6.693045 20 H 4.081204 4.810294 5.786244 6.805530 7.047859 21 H 3.931486 5.021071 6.211089 7.336945 7.518328 22 H 3.001766 4.139893 5.073740 6.316697 6.795088 23 C 3.069312 3.396749 4.569270 5.258200 5.016273 24 C 4.029354 3.916942 4.872901 5.235678 4.753020 25 C 4.730284 4.198289 5.056801 5.069031 4.214000 26 C 4.341441 3.634727 4.575891 4.556323 3.592559 27 H 5.220674 4.594247 5.564099 5.493246 4.432279 28 O 4.724655 3.591954 4.126970 3.695588 2.474984 29 H 5.663955 5.232964 6.139904 6.124777 5.184941 30 O 5.340675 4.533146 5.016031 4.717694 3.799679 31 C 6.559294 5.621510 5.998774 5.450074 4.317605 32 O 7.167293 6.293359 6.820345 6.304838 5.073201 33 C 7.297881 6.211194 6.257473 5.468009 4.414537 34 H 6.933252 5.703106 5.564791 4.619760 3.570127 35 H 7.396233 6.415710 6.408087 5.715698 4.868439 36 H 8.320249 7.205994 7.243683 6.371239 5.245012 37 H 4.745806 4.680985 5.474287 5.794243 5.376623 38 H 3.190463 3.879805 4.982409 5.837646 5.801165 39 H 3.503695 3.980478 5.371168 6.102076 5.742525 40 O 5.730034 4.234240 3.704402 2.419658 1.396502 41 C 6.575366 5.080764 4.666688 3.430784 2.370502 42 O 6.408553 4.976397 4.734205 3.698983 2.701041 43 C 7.979607 6.481277 5.982605 4.658809 3.671240 44 H 8.702627 7.210123 6.737886 5.441413 4.483608 45 H 8.245366 6.739525 6.039744 4.652880 3.912244 46 H 8.218828 6.764777 6.412151 5.145738 4.006557 47 H 4.748773 3.421592 2.162519 1.085929 2.137717 48 H 2.846119 2.166123 1.087128 2.149761 3.413009 49 H 1.100447 2.139446 2.943752 4.189059 4.745485 50 H 1.096627 2.168323 2.875820 4.234347 4.940025 6 7 8 9 10 6 C 0.000000 7 C 1.385708 0.000000 8 C 2.350254 1.515172 0.000000 9 C 3.601975 2.468596 1.536460 0.000000 10 C 4.137654 2.764861 2.471084 1.560666 0.000000 11 H 5.171525 3.809747 3.421943 2.161345 1.103428 12 N 4.459978 3.184801 2.811713 2.500094 1.481402 13 C 4.462072 3.437644 2.569697 2.674157 2.488645 14 C 3.232959 2.546600 1.562999 2.512666 2.966571 15 H 2.980054 2.563533 2.183754 3.377573 3.586043 16 H 3.823178 3.398314 2.191639 3.085514 3.839373 17 H 5.078658 4.174564 3.483042 3.760132 3.402986 18 H 5.210413 4.191733 3.039675 2.775826 2.851566 19 C 5.857502 4.566716 4.246758 3.700406 2.442583 20 H 6.271221 5.091322 4.809667 4.534591 3.383120 21 H 6.569288 5.258794 4.685052 3.878851 2.825518 22 H 6.123502 4.800069 4.764616 4.125335 2.635562 23 C 3.961106 3.064547 2.522967 1.502174 2.571161 24 C 3.746692 3.309470 2.871960 2.492031 3.753387 25 C 3.112252 3.161864 2.625131 3.014236 4.419890 26 C 2.256641 2.320108 1.552338 2.658288 3.920566 27 H 3.122745 3.254211 2.219519 3.252879 4.570712 28 O 1.370925 2.286036 2.382179 3.756343 4.699830 29 H 4.058653 4.144591 3.344902 3.627679 5.146842 30 O 3.105930 3.613424 3.624148 4.187177 5.402421 31 C 3.753618 4.566963 4.507939 5.286801 6.563489 32 O 4.325371 5.090273 4.715851 5.542333 6.935126 33 C 4.322571 5.336006 5.629611 6.452352 7.572514 34 H 3.750464 4.904131 5.448550 6.408520 7.364006 35 H 4.851150 5.714079 6.076583 6.690323 7.766204 36 H 5.171762 6.258272 6.460831 7.350096 8.528018 37 H 4.546150 4.226112 3.947521 3.482653 4.619069 38 H 4.871445 3.882884 3.493445 2.227742 2.789869 39 H 4.464530 3.424338 2.173313 1.099864 2.155440 40 O 2.435838 3.695229 4.777108 5.995825 6.431011 41 C 3.077626 4.371844 5.242825 6.638834 7.103611 42 O 3.084005 4.205981 4.936479 6.409472 6.788404 43 C 4.414153 5.764964 6.568093 7.950329 8.522234 44 H 5.148424 6.462607 7.186055 8.635632 9.177463 45 H 4.897927 6.207915 7.176272 8.472955 8.957062 46 H 4.527360 5.912940 6.548633 7.897877 8.653250 47 H 3.364435 3.824947 5.318433 6.131937 5.957891 48 H 3.860009 3.369984 4.759062 5.013557 4.321371 49 H 4.269976 3.097980 3.650977 2.942628 2.180509 50 H 4.546418 3.303554 3.926217 3.514522 2.165460 11 12 13 14 15 11 H 0.000000 12 N 2.128414 0.000000 13 C 3.147339 1.457072 0.000000 14 C 3.886526 2.467023 1.537328 0.000000 15 H 4.598317 2.904741 2.171734 1.093942 0.000000 16 H 4.640060 3.376976 2.153858 1.097346 1.763299 17 H 4.014191 2.073148 1.096122 2.162748 2.366192 18 H 3.201244 2.142936 1.109283 2.186691 3.053351 19 C 2.484684 1.451770 2.427390 3.776310 4.148743 20 H 3.564925 2.094475 2.656675 4.024441 4.191702 21 H 2.499245 2.148709 2.782823 4.235713 4.808611 22 H 2.520082 2.097017 3.370047 4.551001 4.839826 23 C 2.815918 3.855258 4.175824 3.859601 4.650204 24 C 4.133915 4.921401 5.035625 4.343747 5.037293 25 C 5.048297 5.261437 5.033513 3.952531 4.508380 26 C 4.772903 4.351443 3.889832 2.574208 3.009373 27 H 5.369177 4.789252 4.005953 2.661652 3.144823 28 O 5.685834 4.980294 4.607324 3.152193 3.066094 29 H 5.675721 5.922146 5.501925 4.443826 5.090121 30 O 6.085146 6.279441 6.173051 4.978144 5.295768 31 C 7.298108 7.285846 6.981001 5.635689 5.846084 32 O 7.660246 7.520288 6.988275 5.611773 5.875073 33 C 8.336754 8.321096 8.146085 6.779759 6.826030 34 H 8.209215 8.022091 7.915805 6.537088 6.426447 35 H 8.437418 8.671149 8.641189 7.371761 7.491064 36 H 9.305823 9.206036 8.915019 7.491947 7.504964 37 H 4.853869 5.889707 6.089091 5.431419 6.105463 38 H 2.633234 4.213091 4.770385 4.727921 5.527608 39 H 2.418535 2.740290 2.534031 2.638859 3.681478 40 O 7.444730 6.713939 6.757340 5.492713 4.964971 41 C 8.172815 7.137657 6.955547 5.617260 4.925645 42 O 7.886821 6.585289 6.276918 4.982560 4.151620 43 C 9.574130 8.615617 8.383351 6.988673 6.333410 44 H 10.254862 9.118378 8.783336 7.399349 6.654283 45 H 9.983196 9.139457 9.057628 7.719031 7.069860 46 H 9.673152 8.851392 8.539733 7.074228 6.553020 47 H 6.850719 6.292195 6.865138 6.063127 5.535001 48 H 5.000919 4.780345 5.789407 5.510279 5.242688 49 H 2.401672 3.393437 4.550859 4.661188 5.023626 50 H 2.557032 2.582399 3.956220 4.380099 4.512115 16 17 18 19 20 16 H 0.000000 17 H 2.615671 0.000000 18 H 2.359741 1.758837 0.000000 19 C 4.566472 2.585004 2.777166 0.000000 20 H 4.754264 2.336539 3.109491 1.095698 0.000000 21 H 4.845470 3.018124 2.677215 1.108759 1.783361 22 H 5.444419 3.576411 3.786461 1.095560 1.768810 23 C 4.311107 5.262081 4.184401 4.929257 5.864634 24 C 4.620167 6.095662 5.075981 6.123888 6.991554 25 C 4.007447 5.990880 5.152831 6.618014 7.324203 26 C 2.627794 4.716931 4.185802 5.778825 6.308280 27 H 2.254213 4.729164 4.136200 6.164312 6.599256 28 O 3.338673 5.244170 5.160961 6.428611 6.827901 29 H 4.236931 6.441627 5.434791 7.235941 7.927492 30 O 5.111634 7.074202 6.441129 7.664072 8.349257 31 C 5.570864 7.794209 7.236090 8.708669 9.306442 32 O 5.312006 7.750711 7.129035 8.937882 9.478396 33 C 6.825262 8.918326 8.518574 9.742466 10.324501 34 H 6.699963 8.617190 8.421977 9.438582 9.957957 35 H 7.497573 9.482283 8.986170 10.049862 10.714847 36 H 7.417907 9.642072 9.257097 10.643080 11.182579 37 H 5.686482 7.158734 6.087060 7.020576 7.938765 38 H 5.233283 5.842802 4.701582 5.036374 6.065682 39 H 2.899969 3.604180 2.189490 3.738712 4.532194 40 O 5.964978 7.208005 7.576259 8.031915 8.333772 41 C 5.940072 7.242696 7.791090 8.447717 8.597625 42 O 5.278391 6.418380 7.148180 7.845054 7.869859 43 C 7.193936 8.674657 9.169650 9.943493 10.098419 44 H 7.533733 8.955650 9.582987 10.410843 10.461596 45 H 8.024913 9.379841 9.879795 10.436552 10.626976 46 H 7.162080 8.919202 9.224615 10.237098 10.464535 47 H 6.895089 7.276960 7.808988 7.329498 7.652240 48 H 6.539051 6.267511 6.675475 5.529165 5.993604 49 H 5.595078 5.381630 5.021338 4.074949 4.988493 50 H 5.438861 4.492949 4.648122 2.963294 3.663948 21 22 23 24 25 21 H 0.000000 22 H 1.780319 0.000000 23 C 5.026151 5.142992 0.000000 24 C 6.274998 6.373328 1.334361 0.000000 25 C 6.863285 7.022348 2.520003 1.503682 0.000000 26 C 6.147617 6.312718 2.993804 2.610400 1.573519 27 H 6.436170 6.841959 3.727696 3.349785 2.187765 28 O 6.994733 6.875948 4.084023 3.605556 2.488726 29 H 7.354774 7.735532 3.143262 2.132948 1.096346 30 O 8.029206 7.953497 3.533445 2.356590 1.443324 31 C 9.081937 9.081970 4.778631 3.585851 2.377939 32 O 9.234136 9.440510 5.200631 4.067648 2.685495 33 C 10.213626 10.009955 5.867987 4.680666 3.695353 34 H 10.015514 9.659404 5.975050 4.932378 3.973767 35 H 10.492271 10.227078 5.885638 4.663406 3.986818 36 H 11.100870 10.966067 6.815353 5.600753 4.504165 37 H 7.126067 7.179040 2.105761 1.088068 2.189950 38 H 5.018991 5.085219 1.089417 2.097196 3.496203 39 H 3.638176 4.356195 2.112487 3.030521 3.459027 40 O 8.850842 8.171115 6.110300 5.611790 4.833582 41 C 9.281987 8.707375 6.966776 6.489894 5.502202 42 O 8.693601 8.191117 6.990106 6.682016 5.681867 43 C 10.758355 10.204268 8.137526 7.487090 6.403376 44 H 11.241730 10.724579 8.953141 8.351549 7.203565 45 H 11.287562 10.592899 8.549355 7.891103 6.937832 46 H 10.972409 10.548449 7.961793 7.164489 5.983880 47 H 8.270614 7.126834 6.253530 6.176375 6.007015 48 H 6.438894 5.074023 5.206172 5.624837 5.991087 49 H 4.566909 3.682069 2.877719 3.798214 4.771500 50 H 3.759272 2.399846 4.113200 5.120944 5.806543 26 27 28 29 30 26 C 0.000000 27 H 1.090074 0.000000 28 O 1.460633 2.040212 0.000000 29 H 2.166381 2.253625 3.179732 0.000000 30 O 2.487611 3.154287 2.595241 2.050903 0.000000 31 C 3.098023 3.406177 2.899711 2.489821 1.358504 32 O 3.176468 3.076095 3.174691 2.353545 2.266979 33 C 4.347348 4.764949 3.763404 3.952365 2.353901 34 H 4.320518 4.848621 3.423636 4.457355 2.662866 35 H 4.913406 5.448540 4.487758 4.277978 2.573816 36 H 5.076848 5.308505 4.459049 4.564085 3.283294 37 H 3.567605 4.261825 4.420751 2.583377 2.557321 38 H 4.082113 4.801900 5.126511 4.042888 4.373857 39 H 3.091109 3.344400 4.373202 3.769958 4.805316 40 O 4.323476 5.001604 2.967596 5.671284 4.098490 41 C 4.718720 5.145280 3.261786 6.200879 4.904843 42 O 4.600742 4.896502 3.228874 6.349580 5.378746 43 C 5.820475 6.148524 4.378512 6.978194 5.577554 44 H 6.471526 6.670407 5.038965 7.718067 6.484649 45 H 6.499839 6.951294 5.071068 7.584495 5.976079 46 H 5.573511 5.823403 4.216024 6.432763 5.068948 47 H 5.566546 6.484382 4.594316 7.052188 5.483587 48 H 5.601379 6.598909 5.211257 7.078821 5.934162 49 H 4.743414 5.688804 5.189828 5.702159 5.272433 50 H 5.307422 6.139771 5.587937 6.736502 6.390861 31 32 33 34 35 31 C 0.000000 32 O 1.210558 0.000000 33 C 1.508653 2.426322 0.000000 34 H 2.130560 3.073102 1.095748 0.000000 35 H 2.153562 3.172952 1.094280 1.765408 0.000000 36 H 2.138233 2.590098 1.090714 1.791647 1.792810 37 H 3.729197 4.316668 4.645129 5.036104 4.390030 38 H 5.659970 6.141326 6.658566 6.786011 6.533139 39 H 5.783664 5.832823 7.082550 7.144376 7.363811 40 O 4.205829 4.949327 3.918986 2.901073 4.483726 41 C 4.742748 5.208587 4.533039 3.571524 5.307592 42 O 5.290165 5.575845 5.371435 4.512136 6.206956 43 C 5.103993 5.525559 4.532806 3.587395 5.320971 44 H 5.941497 6.203758 5.456961 4.580996 6.306546 45 H 5.585767 6.173574 4.782038 3.766656 5.393767 46 H 4.379270 4.728931 3.732853 2.923845 4.592913 47 H 6.111116 7.024910 5.882213 4.939138 6.069936 48 H 6.964149 7.835925 7.140959 6.437398 7.188062 49 H 6.577617 7.287079 7.242931 6.953951 7.178551 50 H 7.584479 8.194675 8.264419 7.821766 8.369431 36 37 38 39 40 36 H 0.000000 37 H 5.554208 0.000000 38 H 7.632381 2.421311 0.000000 39 H 7.901437 3.968965 2.680779 0.000000 40 O 4.558328 6.116061 6.935628 6.881101 0.000000 41 C 4.923228 7.094795 7.880312 7.404405 1.377508 42 O 5.762918 7.431035 7.936847 7.085874 2.278040 43 C 4.630297 7.960774 9.052341 8.691971 2.363831 44 H 5.435077 8.887912 9.901397 9.315876 3.287607 45 H 4.919352 8.270138 9.389458 9.296772 2.544572 46 H 3.664456 7.562841 8.899210 8.583437 2.727571 47 H 6.728478 6.636033 6.772293 7.178487 2.620258 48 H 8.144120 6.132204 5.425106 6.061300 4.563253 49 H 8.305013 4.293229 2.698746 3.865249 6.072777 50 H 9.284198 5.814108 4.116939 4.303703 6.326648 41 42 43 44 45 41 C 0.000000 42 O 1.203626 0.000000 43 C 1.508544 2.424016 0.000000 44 H 2.133795 2.592529 1.090540 0.000000 45 H 2.155659 3.193639 1.093675 1.794419 0.000000 46 H 2.138823 3.044098 1.095933 1.781103 1.767668 47 H 3.594371 4.016942 4.601456 5.366217 4.359905 48 H 5.542192 5.630781 6.796748 7.541249 6.731305 49 H 7.077248 7.074408 8.395664 9.208672 8.571771 50 H 7.113617 6.866212 8.548770 9.214352 8.771337 46 47 48 49 50 46 H 0.000000 47 H 5.211428 0.000000 48 H 7.290810 2.480757 0.000000 49 H 8.565455 4.994474 3.025300 0.000000 50 H 8.900912 4.992890 2.792132 1.758808 0.000000 Stoichiometry C21H23NO5 Framework group C1[X(C21H23NO5)] Deg. of freedom 144 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 2.768122 -0.699428 1.636896 2 6 0 1.368089 -1.165813 1.296453 3 6 0 0.620906 -2.100979 2.033346 4 6 0 -0.724076 -2.334838 1.731296 5 6 0 -1.381008 -1.610373 0.730371 6 6 0 -0.642720 -0.679029 0.014701 7 6 0 0.713413 -0.528834 0.256632 8 6 0 1.252435 0.509215 -0.706519 9 6 0 2.389635 1.264877 -0.001919 10 6 0 3.376684 0.169431 0.509363 11 1 0 4.263262 0.690346 0.909591 12 7 0 3.774517 -0.729060 -0.599238 13 6 0 3.355813 -0.314158 -1.931756 14 6 0 1.828841 -0.150082 -2.001142 15 1 0 1.352594 -1.123016 -2.153783 16 1 0 1.584232 0.470390 -2.872548 17 1 0 3.668597 -1.092282 -2.637569 18 1 0 3.859835 0.616028 -2.265262 19 6 0 5.172589 -1.114982 -0.535252 20 1 0 5.372427 -1.909199 -1.263151 21 1 0 5.870671 -0.278461 -0.740826 22 1 0 5.407924 -1.509189 0.459470 23 6 0 1.881877 2.184343 1.071995 24 6 0 0.641744 2.676862 1.075760 25 6 0 -0.393103 2.423197 0.014720 26 6 0 -0.076369 1.258270 -0.994530 27 1 0 -0.139176 1.641889 -2.012937 28 8 0 -1.103996 0.223889 -0.908011 29 1 0 -0.533406 3.334582 -0.578295 30 8 0 -1.633210 2.180883 0.712292 31 6 0 -2.771008 2.412892 0.007224 32 8 0 -2.788981 2.907846 -1.097379 33 6 0 -3.975326 1.960819 0.795440 34 1 0 -3.943973 0.869751 0.891620 35 1 0 -3.954525 2.379799 1.806119 36 1 0 -4.886713 2.264739 0.279044 37 1 0 0.323796 3.362444 1.858562 38 1 0 2.577680 2.477713 1.857247 39 1 0 2.940443 1.877920 -0.730266 40 8 0 -2.758860 -1.756911 0.556393 41 6 0 -3.195699 -2.265273 -0.647047 42 8 0 -2.458986 -2.642072 -1.521113 43 6 0 -4.703624 -2.259346 -0.689862 44 1 0 -5.042680 -2.855258 -1.537922 45 1 0 -5.121258 -2.648885 0.242857 46 1 0 -5.060186 -1.229978 -0.809579 47 1 0 -1.300302 -3.056434 2.302704 48 1 0 1.081596 -2.640248 2.857240 49 1 0 2.730932 -0.120194 2.571823 50 1 0 3.435580 -1.548727 1.826056 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3099178 0.1692450 0.1372252 Standard basis: 6-31G(d) (6D, 7F) There are 451 symmetry adapted cartesian basis functions of A symmetry. There are 451 symmetry adapted basis functions of A symmetry. 451 basis functions, 848 primitive gaussians, 451 cartesian basis functions 98 alpha electrons 98 beta electrons nuclear repulsion energy 2713.8139057486 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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= 451 RedAO= T EigKep= 2.94D-04 NBF= 451 NBsUse= 451 1.00D-06 EigRej= -1.00D+00 NBFU= 451 Initial guess from the checkpoint file: "/scratch/webmo-13362/385253/Gau-25094.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) = -1244.93644110 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 451 NBasis= 451 NAE= 98 NBE= 98 NFC= 0 NFV= 0 NROrb= 451 NOA= 98 NOB= 98 NVA= 353 NVB= 353 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 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=11111111111111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 3.46D-14 1.00D-09 XBig12= 2.41D+02 4.84D+00. AX will form 77 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 3.46D-14 1.00D-09 XBig12= 6.86D+01 1.31D+00. 150 vectors produced by pass 2 Test12= 3.46D-14 1.00D-09 XBig12= 4.31D-01 4.88D-02. 150 vectors produced by pass 3 Test12= 3.46D-14 1.00D-09 XBig12= 1.29D-03 2.04D-03. 150 vectors produced by pass 4 Test12= 3.46D-14 1.00D-09 XBig12= 1.79D-06 8.68D-05. 110 vectors produced by pass 5 Test12= 3.46D-14 1.00D-09 XBig12= 1.81D-09 2.44D-06. 8 vectors produced by pass 6 Test12= 3.46D-14 1.00D-09 XBig12= 1.92D-12 7.85D-08. 3 vectors produced by pass 7 Test12= 3.46D-14 1.00D-09 XBig12= 2.19D-15 2.57D-09. 1 vectors produced by pass 8 Test12= 3.46D-14 1.00D-09 XBig12= 8.97D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-15 Solved reduced A of dimension 878 with 153 vectors. Isotropic polarizability for W= 0.000000 225.18 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19636 -19.18477 -19.17640 -19.13605 -19.13111 Alpha occ. eigenvalues -- -14.32467 -10.31805 -10.31196 -10.25342 -10.25194 Alpha occ. eigenvalues -- -10.24221 -10.23702 -10.22487 -10.21088 -10.21000 Alpha occ. eigenvalues -- -10.20620 -10.20592 -10.19750 -10.19672 -10.19529 Alpha occ. eigenvalues -- -10.19331 -10.19065 -10.18994 -10.18894 -10.18606 Alpha occ. eigenvalues -- -10.18308 -10.18041 -1.10299 -1.09729 -1.06449 Alpha occ. eigenvalues -- -1.01905 -1.00906 -0.93085 -0.86359 -0.84279 Alpha occ. eigenvalues -- -0.79576 -0.79020 -0.77321 -0.75401 -0.74153 Alpha occ. eigenvalues -- -0.73800 -0.72532 -0.70449 -0.67317 -0.64724 Alpha occ. eigenvalues -- -0.64310 -0.61824 -0.60740 -0.59753 -0.57362 Alpha occ. eigenvalues -- -0.56609 -0.54517 -0.51859 -0.51226 -0.49379 Alpha occ. eigenvalues -- -0.49151 -0.49069 -0.48205 -0.47855 -0.47337 Alpha occ. eigenvalues -- -0.47175 -0.46576 -0.45595 -0.45087 -0.44834 Alpha occ. eigenvalues -- -0.44563 -0.44360 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0.26171 0.26762 0.27229 0.28103 0.28351 Alpha virt. eigenvalues -- 0.29546 0.29915 0.30953 0.32494 0.33454 Alpha virt. eigenvalues -- 0.34288 0.35484 0.36831 0.37808 0.38236 Alpha virt. eigenvalues -- 0.40197 0.41996 0.45622 0.47734 0.48460 Alpha virt. eigenvalues -- 0.48688 0.50668 0.51474 0.52265 0.52533 Alpha virt. eigenvalues -- 0.53359 0.53760 0.54005 0.54494 0.54731 Alpha virt. eigenvalues -- 0.55400 0.55645 0.56457 0.56953 0.57443 Alpha virt. eigenvalues -- 0.57966 0.58362 0.58659 0.59724 0.59963 Alpha virt. eigenvalues -- 0.60431 0.60663 0.61622 0.62051 0.62630 Alpha virt. eigenvalues -- 0.62927 0.63610 0.64012 0.65147 0.65437 Alpha virt. eigenvalues -- 0.66383 0.66439 0.67953 0.68462 0.68846 Alpha virt. eigenvalues -- 0.70527 0.71035 0.72439 0.72912 0.73403 Alpha virt. eigenvalues -- 0.74230 0.74907 0.75846 0.76319 0.76928 Alpha virt. eigenvalues -- 0.78112 0.79576 0.80810 0.81363 0.82073 Alpha virt. eigenvalues -- 0.82554 0.82919 0.83702 0.84094 0.84399 Alpha virt. eigenvalues -- 0.84945 0.85424 0.85892 0.86433 0.86868 Alpha virt. eigenvalues -- 0.87416 0.88017 0.88430 0.88880 0.89011 Alpha virt. eigenvalues -- 0.89722 0.90441 0.90602 0.90707 0.91607 Alpha virt. eigenvalues -- 0.91745 0.92003 0.92623 0.93872 0.94106 Alpha virt. eigenvalues -- 0.94805 0.95103 0.96110 0.96962 0.97445 Alpha virt. eigenvalues -- 0.97776 0.98953 0.99177 1.00342 1.01021 Alpha virt. eigenvalues -- 1.03273 1.04046 1.05037 1.06113 1.06983 Alpha virt. eigenvalues -- 1.07560 1.08969 1.10030 1.11468 1.12005 Alpha virt. eigenvalues -- 1.12949 1.14055 1.15070 1.16673 1.17738 Alpha virt. eigenvalues -- 1.19626 1.19926 1.20870 1.22251 1.23340 Alpha virt. eigenvalues -- 1.25471 1.25858 1.27111 1.27836 1.28933 Alpha virt. eigenvalues -- 1.32047 1.33547 1.34562 1.35649 1.36805 Alpha virt. eigenvalues -- 1.39183 1.39994 1.41333 1.42366 1.43277 Alpha virt. eigenvalues -- 1.44685 1.45213 1.46457 1.47370 1.48782 Alpha virt. eigenvalues -- 1.49606 1.51167 1.52717 1.53000 1.53851 Alpha virt. eigenvalues -- 1.56017 1.58277 1.58803 1.62118 1.63078 Alpha virt. eigenvalues -- 1.64359 1.66766 1.67179 1.67844 1.70181 Alpha virt. eigenvalues -- 1.70703 1.71388 1.73152 1.73792 1.74554 Alpha virt. eigenvalues -- 1.76210 1.77513 1.78064 1.79368 1.80009 Alpha virt. eigenvalues -- 1.80368 1.81054 1.81694 1.82362 1.82760 Alpha virt. eigenvalues -- 1.84335 1.84841 1.85187 1.86127 1.86632 Alpha virt. eigenvalues -- 1.88362 1.89300 1.90373 1.91379 1.92306 Alpha virt. eigenvalues -- 1.92727 1.92981 1.94155 1.95265 1.95688 Alpha virt. eigenvalues -- 1.96216 1.96749 1.97844 1.98236 1.99327 Alpha virt. eigenvalues -- 2.00178 2.00461 2.01148 2.01564 2.02583 Alpha virt. eigenvalues -- 2.03975 2.05020 2.05718 2.06015 2.07474 Alpha virt. eigenvalues -- 2.08432 2.08886 2.09709 2.10880 2.12243 Alpha virt. eigenvalues -- 2.14526 2.15991 2.16779 2.18280 2.18873 Alpha virt. eigenvalues -- 2.19693 2.20139 2.21117 2.22162 2.22517 Alpha virt. eigenvalues -- 2.22938 2.23633 2.24126 2.24936 2.26522 Alpha virt. eigenvalues -- 2.28253 2.30164 2.32106 2.32759 2.34302 Alpha virt. eigenvalues -- 2.35031 2.36413 2.36839 2.38016 2.39845 Alpha virt. eigenvalues -- 2.40464 2.40670 2.41427 2.44177 2.45234 Alpha virt. eigenvalues -- 2.45897 2.46755 2.49915 2.50944 2.52988 Alpha virt. eigenvalues -- 2.55214 2.55823 2.57183 2.58632 2.59741 Alpha virt. eigenvalues -- 2.60583 2.61684 2.63134 2.64287 2.65289 Alpha virt. eigenvalues -- 2.67200 2.68136 2.68764 2.70427 2.72070 Alpha virt. eigenvalues -- 2.73198 2.74461 2.76069 2.77807 2.78262 Alpha virt. eigenvalues -- 2.78956 2.81309 2.83578 2.85920 2.88789 Alpha virt. eigenvalues -- 2.90917 2.93704 2.95543 2.96882 2.97525 Alpha virt. eigenvalues -- 2.97904 2.99114 3.02329 3.04970 3.09536 Alpha virt. eigenvalues -- 3.11092 3.13870 3.14218 3.19121 3.29961 Alpha virt. eigenvalues -- 3.47643 4.02950 4.05328 4.05568 4.08874 Alpha virt. eigenvalues -- 4.09825 4.12849 4.14008 4.16720 4.18744 Alpha virt. eigenvalues -- 4.24418 4.26279 4.27413 4.29728 4.31688 Alpha virt. eigenvalues -- 4.34056 4.38857 4.44512 4.46472 4.47794 Alpha virt. eigenvalues -- 4.50882 4.51881 4.55032 4.67319 4.73333 Alpha virt. eigenvalues -- 4.78663 4.93347 5.09495 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.277887 0.329653 -0.072919 0.006169 0.000054 0.010378 2 C 0.329653 4.728953 0.476965 -0.012926 -0.042597 -0.021432 3 C -0.072919 0.476965 5.077059 0.477018 -0.006243 -0.063055 4 C 0.006169 -0.012926 0.477018 4.997245 0.518516 -0.022111 5 C 0.000054 -0.042597 -0.006243 0.518516 4.777392 0.420914 6 C 0.010378 -0.021432 -0.063055 -0.022111 0.420914 4.819483 7 C -0.038681 0.538157 0.000475 -0.055790 -0.035571 0.406902 8 C -0.038322 -0.056086 0.009529 0.000143 0.009555 -0.069507 9 C -0.034944 -0.012622 0.000327 0.000007 -0.000291 0.006281 10 C 0.344380 -0.025567 0.002862 -0.000144 0.000001 -0.000056 11 H -0.058649 0.004001 -0.000147 0.000002 0.000000 0.000016 12 N -0.075899 0.000859 -0.000349 0.000006 0.000004 -0.000091 13 C 0.005247 0.000994 0.000000 -0.000001 0.000004 -0.000396 14 C 0.000413 0.000374 -0.000045 -0.000001 -0.000104 -0.007222 15 H 0.000110 0.000537 -0.000064 -0.000047 -0.000230 0.001886 16 H -0.000063 -0.000118 0.000001 0.000000 0.000016 0.000810 17 H -0.000153 -0.000050 0.000000 0.000000 0.000000 -0.000003 18 H -0.000390 -0.000014 -0.000001 0.000000 0.000000 0.000007 19 C -0.001464 0.000013 -0.000001 0.000000 0.000000 0.000004 20 H -0.000096 0.000012 0.000001 0.000000 0.000000 0.000000 21 H -0.000794 -0.000003 0.000000 0.000000 0.000000 0.000000 22 H 0.002033 0.000092 -0.000002 0.000000 0.000000 0.000000 23 C -0.001651 -0.001830 -0.000274 0.000025 -0.000059 -0.000349 24 C 0.000632 -0.000257 -0.000117 0.000040 -0.000084 0.001415 25 C -0.000164 0.000010 0.000011 -0.000051 0.000660 -0.000909 26 C 0.000328 0.006995 -0.000218 -0.000180 0.004133 -0.058284 27 H 0.000004 -0.000160 0.000001 0.000009 -0.000244 0.004130 28 O -0.000106 0.006659 -0.000134 0.003941 -0.064745 0.229598 29 H 0.000002 -0.000001 0.000000 0.000000 0.000006 0.000220 30 O 0.000001 -0.000059 0.000007 -0.000013 0.000483 0.004993 31 C 0.000000 -0.000001 0.000000 0.000015 -0.000182 -0.000920 32 O 0.000000 0.000000 0.000000 0.000000 0.000018 0.000052 33 C 0.000000 -0.000001 0.000000 0.000002 0.000458 0.000094 34 H 0.000000 0.000002 -0.000002 -0.000033 -0.000944 0.000033 35 H 0.000000 0.000000 0.000000 0.000000 -0.000004 -0.000010 36 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000006 37 H 0.000007 -0.000005 -0.000002 -0.000001 0.000008 -0.000012 38 H -0.001145 -0.000096 -0.000009 0.000001 -0.000001 -0.000003 39 H 0.005137 -0.000009 0.000002 0.000000 0.000002 -0.000136 40 O 0.000001 0.000230 0.003676 -0.049012 0.148490 -0.037910 41 C 0.000000 -0.000017 0.000109 -0.002546 -0.007583 -0.009458 42 O 0.000000 -0.000020 0.000012 -0.000651 0.012269 0.002982 43 C 0.000000 0.000000 0.000007 -0.000285 0.002691 0.000171 44 H 0.000000 0.000000 0.000000 0.000004 -0.000075 0.000005 45 H 0.000000 0.000000 0.000000 0.000043 -0.000074 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-0.046784 12 N -0.003081 -0.006568 -0.041604 0.288197 -0.046784 6.891023 13 C -0.003016 -0.039024 -0.003792 -0.043959 0.000043 0.313671 14 C -0.052863 0.346700 -0.048051 -0.018802 0.000120 -0.041296 15 H -0.002081 -0.032842 0.004050 -0.000340 0.000040 0.001720 16 H 0.004115 -0.033451 -0.001200 0.000283 0.000052 0.003935 17 H -0.000025 0.003968 0.000467 0.006248 -0.000309 -0.041803 18 H 0.000027 -0.004502 -0.000353 -0.007889 0.003207 -0.052091 19 C 0.000032 -0.000051 0.004335 -0.043477 -0.009123 0.328397 20 H -0.000007 0.000014 -0.000189 0.005492 -0.000062 -0.039450 21 H 0.000000 0.000050 -0.000083 -0.008892 0.011932 -0.049053 22 H -0.000004 -0.000014 0.000183 -0.000292 -0.002189 -0.040850 23 C -0.008843 -0.032124 0.364383 -0.037170 -0.003283 0.002993 24 C 0.001166 -0.008783 -0.037327 0.001721 0.000048 -0.000087 25 C -0.006188 -0.027887 -0.023153 0.000432 0.000004 -0.000003 26 C -0.041780 0.334110 -0.034197 0.003889 -0.000128 0.000151 27 H 0.006300 -0.037900 0.001587 -0.000140 0.000002 0.000000 28 O -0.061752 -0.047769 0.002450 -0.000052 0.000001 0.000000 29 H -0.000008 0.003183 0.000700 -0.000018 0.000000 0.000000 30 O -0.000055 -0.000479 0.000376 0.000001 0.000000 0.000000 31 C -0.000091 0.000691 -0.000010 0.000000 0.000000 0.000000 32 O -0.000032 0.000132 0.000001 0.000000 0.000000 0.000000 33 C -0.000013 0.000013 0.000000 0.000000 0.000000 0.000000 34 H 0.000041 -0.000005 0.000000 0.000000 0.000000 0.000000 35 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000025 0.000037 0.005559 -0.000082 -0.000001 0.000001 38 H 0.000155 0.004152 -0.053977 -0.003409 0.004483 0.000007 39 H 0.006781 -0.039065 0.360330 -0.042260 -0.004266 -0.004686 40 O 0.005276 -0.000109 0.000000 0.000000 0.000000 0.000000 41 C 0.000069 0.000003 0.000000 0.000000 0.000000 0.000000 42 O -0.000619 0.000008 0.000000 0.000000 0.000000 0.000000 43 C 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 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-0.000340 0.000283 0.006248 -0.007889 11 H 0.000043 0.000120 0.000040 0.000052 -0.000309 0.003207 12 N 0.313671 -0.041296 0.001720 0.003935 -0.041803 -0.052091 13 C 4.918450 0.362065 -0.027499 -0.033494 0.376234 0.345699 14 C 0.362065 5.133517 0.364294 0.348977 -0.024139 -0.049171 15 H -0.027499 0.364294 0.549033 -0.029808 -0.008427 0.005604 16 H -0.033494 0.348977 -0.029808 0.606521 0.000529 -0.001854 17 H 0.376234 -0.024139 -0.008427 0.000529 0.594071 -0.052087 18 H 0.345699 -0.049171 0.005604 -0.001854 -0.052087 0.696986 19 C -0.052214 0.005290 -0.000014 -0.000200 -0.004397 -0.004584 20 H -0.002662 0.000141 -0.000029 -0.000010 0.006577 -0.001515 21 H -0.007898 -0.000203 0.000017 0.000024 -0.001935 0.012432 22 H 0.005898 -0.000234 -0.000001 0.000002 0.000215 -0.000483 23 C 0.000400 0.005649 -0.000116 -0.000155 -0.000008 -0.000056 24 C -0.000004 0.000470 -0.000013 0.000016 0.000000 0.000012 25 C -0.000103 0.004794 -0.000076 0.000147 0.000002 -0.000002 26 C 0.003199 -0.038093 -0.000031 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0.004006 6 C 0.000171 0.000005 -0.000001 0.000005 0.006342 0.000611 7 C 0.000002 0.000000 0.000000 0.000000 0.000478 0.004587 8 C 0.000000 0.000000 0.000000 0.000000 0.000007 -0.000165 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000005 10 C 0.000000 0.000000 0.000000 0.000000 0.000001 0.000084 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 12 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000004 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000002 0.000000 0.000000 -0.000001 0.000004 0.000003 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 O -0.000147 0.000000 0.000001 0.000043 -0.000040 0.000002 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 O 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 31 C -0.000007 0.000000 0.000000 -0.000003 0.000000 0.000000 32 O 0.000000 0.000000 0.000000 0.000002 0.000000 0.000000 33 C -0.000168 0.000001 0.000001 0.000404 0.000000 0.000000 34 H 0.000175 0.000009 0.000005 0.000966 0.000000 0.000000 35 H 0.000005 0.000000 0.000000 -0.000007 0.000000 0.000000 36 H -0.000017 0.000000 0.000000 0.000100 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 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 O -0.097168 0.003308 0.004319 0.000793 -0.001470 -0.000049 41 C 0.358563 -0.023411 -0.020208 -0.020501 0.000230 -0.000002 42 O -0.071529 0.002880 0.001791 0.000238 -0.000008 0.000000 43 C 5.268349 0.360154 0.352041 0.358916 -0.000088 0.000000 44 H 0.360154 0.515510 -0.022964 -0.021276 0.000001 0.000000 45 H 0.352041 -0.022964 0.529479 -0.024578 0.000025 0.000000 46 H 0.358916 -0.021276 -0.024578 0.514940 0.000001 0.000000 47 H -0.000088 0.000001 0.000025 0.000001 0.589997 -0.005668 48 H 0.000000 0.000000 0.000000 0.000000 -0.005668 0.605732 49 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000926 50 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.002871 49 50 1 C 0.333098 0.352038 2 C -0.026986 -0.026168 3 C -0.002431 -0.001507 4 C -0.000073 -0.000003 5 C 0.000076 0.000008 6 C -0.000279 -0.000201 7 C -0.003408 0.000901 8 C 0.001318 0.000392 9 C -0.006126 0.004765 10 C -0.026498 -0.028299 11 H 0.001864 -0.001277 12 N 0.005419 -0.003307 13 C -0.000240 0.000208 14 C -0.000017 0.000013 15 H 0.000006 -0.000011 16 H 0.000002 -0.000001 17 H 0.000001 -0.000008 18 H 0.000026 0.000008 19 C -0.000127 0.000704 20 H 0.000001 -0.000241 21 H 0.000070 0.000125 22 H -0.000418 0.003808 23 C 0.004900 0.000089 24 C 0.000180 0.000002 25 C 0.000029 0.000001 26 C -0.000014 0.000006 27 H 0.000000 0.000000 28 O 0.000002 0.000000 29 H 0.000000 0.000000 30 O 0.000000 0.000000 31 C 0.000000 0.000000 32 O 0.000000 0.000000 33 C 0.000000 0.000000 34 H 0.000000 0.000000 35 H 0.000000 0.000000 36 H 0.000000 0.000000 37 H -0.000013 0.000000 38 H 0.001886 -0.000047 39 H -0.000035 -0.000108 40 O 0.000000 0.000000 41 C 0.000000 0.000000 42 O 0.000000 0.000000 43 C 0.000000 0.000000 44 H 0.000000 0.000000 45 H 0.000000 0.000000 46 H 0.000000 0.000000 47 H 0.000000 -0.000001 48 H 0.000926 0.002871 49 H 0.603860 -0.035396 50 H -0.035396 0.579087 Mulliken charges: 1 1 C -0.335483 2 C 0.172296 3 C -0.217787 4 C -0.169101 5 C 0.298960 6 C 0.375001 7 C 0.002900 8 C -0.010322 9 C -0.169853 10 C 0.015587 11 H 0.113533 12 N -0.389377 13 C -0.122423 14 C -0.279337 15 H 0.173471 16 H 0.135959 17 H 0.145123 18 H 0.109062 19 C -0.299252 20 H 0.152386 21 H 0.118799 22 H 0.149953 23 C -0.114690 24 C -0.117192 25 C 0.073522 26 C 0.071323 27 H 0.156816 28 O -0.550000 29 H 0.174688 30 O -0.463530 31 C 0.626116 32 O -0.472877 33 C -0.537669 34 H 0.196807 35 H 0.177814 36 H 0.176720 37 H 0.141538 38 H 0.130776 39 H 0.149266 40 O -0.535663 41 C 0.603927 42 O -0.438347 43 C -0.531667 44 H 0.185854 45 H 0.180121 46 H 0.190003 47 H 0.134666 48 H 0.121635 49 H 0.148398 50 H 0.151549 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035536 2 C 0.172296 3 C -0.096152 4 C -0.034435 5 C 0.298960 6 C 0.375001 7 C 0.002900 8 C -0.010322 9 C -0.020587 10 C 0.129120 12 N -0.389377 13 C 0.131762 14 C 0.030093 19 C 0.121885 23 C 0.016086 24 C 0.024346 25 C 0.248211 26 C 0.228139 28 O -0.550000 30 O -0.463530 31 C 0.626116 32 O -0.472877 33 C 0.013672 40 O -0.535663 41 C 0.603927 42 O -0.438347 43 C 0.024310 APT charges: 1 1 C 0.093486 2 C 0.092667 3 C -0.105988 4 C -0.030183 5 C 0.424824 6 C 0.367917 7 C -0.088109 8 C 0.044063 9 C 0.061807 10 C 0.381887 11 H -0.103248 12 N -0.647657 13 C 0.345482 14 C 0.067713 15 H -0.014930 16 H -0.051164 17 H -0.049099 18 H -0.117604 19 C 0.417720 20 H -0.036979 21 H -0.115874 22 H -0.018696 23 C 0.012477 24 C -0.037714 25 C 0.435351 26 C 0.409937 27 H -0.026926 28 O -0.700945 29 H -0.021724 30 O -0.898325 31 C 1.162120 32 O -0.696027 33 C -0.067993 34 H 0.036209 35 H 0.020218 36 H 0.008728 37 H 0.009091 38 H -0.002025 39 H -0.054972 40 O -0.979955 41 C 1.191575 42 O -0.648153 43 C -0.073756 44 H 0.011005 45 H 0.026118 46 H 0.021949 47 H 0.033739 48 H 0.007450 49 H -0.060722 50 H -0.034773 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.002009 2 C 0.092667 3 C -0.098539 4 C 0.003556 5 C 0.424824 6 C 0.367917 7 C -0.088109 8 C 0.044063 9 C 0.006835 10 C 0.278639 12 N -0.647657 13 C 0.178779 14 C 0.001620 19 C 0.246171 23 C 0.010452 24 C -0.028623 25 C 0.413627 26 C 0.383011 28 O -0.700945 30 O -0.898325 31 C 1.162120 32 O -0.696027 33 C -0.002838 40 O -0.979955 41 C 1.191575 42 O -0.648153 43 C -0.014684 Electronic spatial extent (au): = 8587.9042 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0539 Y= 0.7912 Z= 2.4585 Tot= 3.2998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -134.9109 YY= -158.9745 ZZ= -156.0759 XY= 6.7248 XZ= -6.7092 YZ= -0.7646 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.0762 YY= -8.9874 ZZ= -6.0888 XY= 6.7248 XZ= -6.7092 YZ= -0.7646 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -84.9881 YYY= 1.0049 ZZZ= -4.1022 XYY= -4.5578 XXY= -33.7803 XXZ= 12.8203 XZZ= 12.0270 YZZ= -0.7090 YYZ= 33.8891 XYZ= -10.0442 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6269.5630 YYYY= -3109.6507 ZZZZ= -1409.8810 XXXY= 77.0043 XXXZ= 10.5162 YYYX= 61.0832 YYYZ= 13.8927 ZZZX= -9.3261 ZZZY= -7.7909 XXYY= -1602.8488 XXZZ= -1367.2963 YYZZ= -736.9217 XXYZ= 76.8344 YYXZ= -71.1558 ZZXY= -7.9127 N-N= 2.713813905749D+03 E-N=-8.326942735197D+03 KE= 1.233528716632D+03 Exact polarizability: 281.787 0.083 196.753 5.350 -14.865 196.987 Approx polarizability: 386.710 -1.296 292.801 18.483 -38.725 333.276 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 --- -11.6664 -0.0025 -0.0008 0.0010 3.9789 7.3711 Low frequencies --- 23.1347 35.1546 44.3960 Diagonal vibrational polarizability: 51.8413245 79.9911707 33.1270042 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 -- 22.7971 35.1393 44.3877 Red. masses -- 4.8065 8.0628 3.9527 Frc consts -- 0.0015 0.0059 0.0046 IR Inten -- 0.3159 0.2324 2.0597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.04 -0.03 -0.01 -0.01 0.00 0.02 0.01 2 6 -0.03 0.07 0.03 -0.04 0.02 -0.02 0.00 0.02 0.03 3 6 -0.04 0.09 0.05 -0.06 0.02 -0.04 0.01 0.01 0.03 4 6 -0.03 0.07 0.02 -0.06 0.04 -0.06 0.02 -0.02 0.03 5 6 -0.01 0.04 -0.02 -0.04 0.07 -0.05 0.00 -0.03 0.03 6 6 0.00 0.02 -0.03 -0.02 0.07 -0.03 -0.02 0.00 0.05 7 6 -0.01 0.03 0.00 -0.02 0.05 -0.02 -0.02 0.01 0.04 8 6 0.01 0.00 -0.03 0.00 0.04 0.00 -0.03 0.00 0.01 9 6 0.02 0.01 -0.06 0.02 0.01 0.00 -0.01 0.00 -0.02 10 6 -0.01 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.01 -0.02 11 1 0.00 0.01 -0.02 0.00 -0.05 0.00 0.00 -0.01 -0.05 12 7 -0.03 -0.05 0.05 -0.04 -0.02 -0.01 -0.05 -0.04 -0.01 13 6 0.00 -0.10 0.02 -0.02 0.00 -0.01 -0.07 -0.06 -0.01 14 6 0.00 -0.05 0.00 -0.01 0.05 -0.01 -0.06 -0.03 0.01 15 1 -0.03 -0.04 0.02 -0.04 0.06 -0.03 -0.08 -0.03 0.03 16 1 0.03 -0.06 -0.02 0.01 0.07 0.00 -0.07 -0.04 0.01 17 1 -0.02 -0.14 0.06 -0.04 0.00 -0.01 -0.09 -0.08 0.00 18 1 0.03 -0.13 -0.02 0.01 -0.01 0.00 -0.06 -0.07 -0.04 19 6 -0.04 -0.10 0.08 -0.05 -0.08 -0.01 -0.06 -0.07 -0.03 20 1 -0.06 -0.14 0.12 -0.08 -0.08 -0.01 -0.09 -0.09 -0.01 21 1 -0.01 -0.13 0.04 -0.02 -0.10 0.00 -0.04 -0.10 -0.06 22 1 -0.06 -0.05 0.10 -0.07 -0.10 -0.01 -0.05 -0.06 -0.02 23 6 0.04 0.08 -0.11 0.04 0.01 0.01 0.01 0.01 -0.02 24 6 0.04 0.09 -0.12 0.05 0.03 0.02 0.02 0.02 -0.01 25 6 -0.01 0.00 -0.05 0.03 0.06 0.03 0.00 0.02 0.00 26 6 0.02 0.00 -0.05 0.02 0.07 0.00 -0.03 0.00 0.02 27 1 0.03 0.00 -0.05 0.03 0.10 0.01 -0.05 -0.02 0.02 28 8 0.02 0.00 -0.06 0.00 0.09 -0.02 -0.04 0.01 0.06 29 1 -0.11 -0.02 -0.06 0.03 0.07 0.05 0.03 0.02 -0.02 30 8 0.06 -0.07 0.03 0.04 0.05 0.04 0.00 0.07 0.00 31 6 -0.01 -0.09 0.13 0.03 0.10 0.06 0.01 0.10 0.00 32 8 -0.12 -0.05 0.15 0.03 0.16 0.08 0.02 0.10 0.00 33 6 0.07 -0.15 0.22 0.04 0.07 0.05 -0.01 0.13 -0.01 34 1 0.10 -0.16 0.17 0.00 0.06 -0.07 -0.05 0.13 -0.03 35 1 0.15 -0.20 0.23 0.08 -0.04 0.09 0.01 0.11 0.00 36 1 0.02 -0.15 0.31 0.04 0.15 0.10 0.00 0.17 0.00 37 1 0.06 0.14 -0.16 0.06 0.03 0.03 0.03 0.03 -0.01 38 1 0.06 0.14 -0.15 0.05 0.00 0.01 0.03 0.01 -0.03 39 1 0.04 -0.04 -0.09 0.03 0.00 0.01 -0.02 -0.02 -0.04 40 8 -0.01 0.02 -0.06 -0.04 0.08 -0.10 0.02 -0.11 0.00 41 6 0.03 0.04 -0.08 0.03 -0.22 0.01 0.08 -0.04 -0.05 42 8 0.05 0.06 -0.06 0.08 -0.48 0.16 0.12 0.15 -0.10 43 6 0.03 0.03 -0.12 0.03 -0.19 -0.10 0.08 -0.26 -0.03 44 1 0.06 0.04 -0.14 0.08 -0.37 0.01 0.16 -0.08 -0.19 45 1 0.01 0.01 -0.14 -0.04 0.02 -0.05 0.15 -0.58 -0.13 46 1 0.03 0.03 -0.11 0.07 -0.21 -0.34 -0.09 -0.28 0.26 47 1 -0.04 0.08 0.02 -0.07 0.04 -0.07 0.04 -0.04 0.02 48 1 -0.06 0.12 0.07 -0.07 0.00 -0.04 0.03 0.01 0.03 49 1 -0.05 0.14 0.01 -0.03 -0.01 -0.01 0.01 0.05 -0.01 50 1 -0.04 0.09 0.10 -0.05 -0.02 -0.01 0.00 0.03 0.03 4 5 6 A A A Frequencies -- 58.8679 65.6767 77.7564 Red. masses -- 2.9322 4.8389 3.5823 Frc consts -- 0.0060 0.0123 0.0128 IR Inten -- 2.7757 0.1648 0.1925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 -0.01 -0.02 0.01 0.02 0.08 0.02 2 6 -0.01 0.00 -0.03 0.00 -0.04 0.00 0.05 0.03 -0.01 3 6 -0.03 0.00 -0.04 0.00 -0.05 0.00 0.07 0.01 -0.01 4 6 -0.03 0.02 -0.05 0.01 -0.06 0.00 0.08 -0.02 -0.01 5 6 -0.01 0.03 -0.06 0.00 -0.06 -0.01 0.06 -0.04 -0.02 6 6 0.01 0.01 -0.06 0.00 -0.06 -0.01 0.05 -0.04 -0.03 7 6 0.01 0.00 -0.04 0.00 -0.05 0.00 0.04 -0.01 -0.03 8 6 0.03 0.01 -0.01 0.00 -0.06 -0.01 0.02 0.02 -0.02 9 6 0.02 0.00 0.01 -0.02 -0.03 -0.02 0.00 0.04 -0.01 10 6 0.01 0.00 0.03 0.00 0.00 0.02 0.01 0.04 -0.01 11 1 0.00 0.00 0.05 -0.04 0.04 0.06 0.03 0.05 -0.05 12 7 0.03 0.01 0.03 0.09 0.03 0.04 -0.06 -0.01 0.02 13 6 0.06 0.02 0.03 0.04 -0.03 0.03 0.03 0.02 0.00 14 6 0.06 0.02 -0.01 0.04 -0.11 0.03 0.03 0.08 -0.04 15 1 0.06 0.03 -0.03 0.08 -0.14 0.08 0.00 0.10 -0.12 16 1 0.08 0.03 -0.01 0.01 -0.17 -0.01 0.08 0.14 -0.01 17 1 0.08 0.03 0.03 0.08 -0.04 0.05 0.02 0.01 0.01 18 1 0.07 0.02 0.05 -0.01 -0.02 0.00 0.08 0.00 0.03 19 6 0.03 0.01 0.06 0.14 0.20 0.03 -0.12 -0.21 0.08 20 1 0.05 0.02 0.06 0.23 0.22 0.05 -0.21 -0.25 0.10 21 1 0.03 0.01 0.09 0.03 0.29 0.02 0.02 -0.32 0.10 22 1 0.01 0.00 0.06 0.19 0.25 0.04 -0.22 -0.24 0.09 23 6 0.01 0.01 0.00 -0.03 0.01 -0.06 -0.03 0.01 0.00 24 6 0.01 0.01 -0.01 -0.03 0.01 -0.09 -0.05 -0.04 0.02 25 6 0.02 0.00 -0.02 -0.02 -0.05 -0.08 -0.04 -0.04 0.00 26 6 0.04 0.02 -0.03 0.00 -0.08 -0.05 -0.01 -0.02 -0.01 27 1 0.06 0.04 -0.03 0.01 -0.11 -0.06 -0.02 0.00 -0.01 28 8 0.03 0.02 -0.07 0.00 -0.08 -0.03 0.02 -0.05 -0.03 29 1 -0.01 0.01 0.00 -0.05 -0.08 -0.11 -0.04 -0.03 0.02 30 8 0.02 -0.04 -0.02 -0.01 -0.05 -0.06 -0.05 -0.07 -0.03 31 6 0.01 -0.01 0.01 -0.04 0.13 0.05 -0.04 0.05 -0.01 32 8 0.00 0.06 0.04 -0.08 0.24 0.10 -0.02 0.19 0.06 33 6 0.03 -0.06 0.00 -0.02 0.19 0.12 -0.06 -0.02 -0.07 34 1 0.06 -0.06 -0.03 -0.09 0.19 0.09 -0.05 -0.02 -0.13 35 1 0.02 -0.09 0.01 0.08 0.16 0.12 -0.09 -0.08 -0.04 36 1 0.02 -0.07 0.01 -0.03 0.27 0.19 -0.05 0.00 -0.08 37 1 0.00 0.02 -0.02 -0.04 0.04 -0.13 -0.07 -0.07 0.03 38 1 0.00 0.01 0.01 -0.04 0.04 -0.06 -0.04 0.01 0.01 39 1 0.04 0.00 0.02 -0.02 -0.05 -0.03 -0.01 0.05 0.00 40 8 -0.02 0.04 -0.02 0.00 -0.06 0.00 0.06 -0.05 0.02 41 6 -0.08 -0.02 0.03 -0.01 -0.02 -0.01 0.01 0.00 0.02 42 8 -0.13 0.03 -0.03 -0.03 -0.03 -0.02 -0.03 0.01 -0.02 43 6 -0.09 -0.19 0.19 -0.01 0.06 -0.02 0.01 0.06 0.07 44 1 -0.10 0.02 0.05 -0.04 0.03 0.01 -0.05 -0.14 0.23 45 1 0.08 -0.54 0.12 -0.04 0.14 0.00 0.01 0.33 0.18 46 1 -0.25 -0.20 0.57 0.05 0.07 -0.09 0.07 0.04 -0.21 47 1 -0.05 0.04 -0.05 0.01 -0.06 0.00 0.09 -0.03 0.00 48 1 -0.05 0.00 -0.03 0.00 -0.04 0.00 0.08 0.04 0.01 49 1 -0.04 -0.01 0.01 -0.03 -0.02 0.01 -0.03 0.13 -0.01 50 1 -0.03 -0.01 0.02 0.01 -0.01 0.01 0.04 0.11 0.09 7 8 9 A A A Frequencies -- 82.0280 87.4943 97.6533 Red. masses -- 4.1830 1.4143 3.2878 Frc consts -- 0.0166 0.0064 0.0185 IR Inten -- 4.0138 0.4620 1.6241 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.03 -0.01 0.00 0.01 0.01 -0.03 -0.02 2 6 -0.02 0.02 0.02 -0.01 -0.01 0.00 -0.01 0.01 -0.01 3 6 -0.06 0.09 0.09 0.00 -0.03 -0.02 -0.04 0.09 0.05 4 6 -0.07 0.12 0.11 0.00 -0.03 -0.03 -0.05 0.11 0.07 5 6 -0.04 0.07 0.06 -0.01 -0.01 -0.01 -0.02 0.06 0.01 6 6 -0.02 0.02 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.05 7 6 -0.02 0.00 0.01 -0.01 0.01 0.01 0.02 -0.02 -0.05 8 6 0.00 -0.03 -0.01 0.00 0.00 0.01 0.02 -0.01 -0.03 9 6 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 10 6 0.01 -0.03 -0.03 0.00 0.00 0.01 0.01 -0.01 -0.01 11 1 0.00 -0.03 -0.02 -0.01 0.00 0.02 0.01 -0.01 0.00 12 7 0.03 -0.01 -0.05 0.01 0.00 0.01 0.02 0.01 -0.03 13 6 -0.02 -0.01 -0.04 -0.01 -0.02 0.01 0.05 0.06 -0.02 14 6 -0.02 -0.05 0.00 -0.01 -0.02 0.02 0.05 0.05 -0.05 15 1 0.00 -0.07 0.04 -0.01 -0.02 0.03 0.07 0.05 -0.09 16 1 -0.05 -0.08 -0.02 -0.01 -0.03 0.01 0.06 0.08 -0.03 17 1 -0.01 0.00 -0.05 -0.01 -0.02 0.02 0.08 0.09 -0.05 18 1 -0.05 0.00 -0.04 -0.01 -0.02 0.00 0.05 0.08 0.03 19 6 0.06 0.09 -0.09 0.01 0.03 0.00 0.01 -0.03 0.00 20 1 0.09 0.11 -0.11 0.03 0.03 0.01 0.01 -0.01 -0.03 21 1 -0.01 0.14 -0.10 -0.01 0.04 -0.01 0.03 -0.04 0.05 22 1 0.11 0.09 -0.10 0.03 0.04 0.01 -0.03 -0.08 -0.01 23 6 0.00 -0.06 0.02 0.02 0.02 -0.01 -0.03 -0.07 0.04 24 6 -0.01 -0.08 0.05 0.02 0.04 -0.02 -0.04 -0.10 0.05 25 6 0.00 -0.04 0.03 0.02 0.03 -0.01 -0.02 -0.06 0.02 26 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.02 -0.03 27 1 0.01 0.01 0.00 0.01 0.00 0.00 0.02 0.03 -0.01 28 8 0.01 -0.01 -0.03 -0.01 0.02 0.02 0.03 -0.03 -0.08 29 1 0.01 -0.02 0.06 0.01 0.02 -0.02 -0.01 -0.04 0.05 30 8 -0.01 -0.08 -0.01 0.02 0.04 0.01 -0.03 -0.09 0.00 31 6 0.01 0.00 -0.01 0.02 0.00 0.00 -0.02 -0.02 0.02 32 8 0.03 0.20 0.08 0.01 -0.02 -0.01 -0.01 -0.11 -0.02 33 6 -0.01 -0.21 -0.15 0.03 -0.03 0.00 -0.05 0.20 0.11 34 1 0.06 -0.23 -0.34 0.02 -0.03 -0.08 -0.17 0.20 0.25 35 1 -0.08 -0.39 -0.08 0.05 -0.09 0.02 0.03 0.32 0.06 36 1 0.00 -0.18 -0.14 0.02 0.01 0.03 -0.03 0.23 0.10 37 1 -0.01 -0.11 0.07 0.04 0.06 -0.03 -0.07 -0.15 0.08 38 1 0.00 -0.09 0.03 0.02 0.03 -0.02 -0.05 -0.10 0.07 39 1 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.02 0.04 40 8 -0.04 0.05 0.03 -0.01 -0.03 0.00 -0.01 0.05 -0.01 41 6 0.03 0.03 0.01 -0.02 -0.02 0.00 0.02 0.01 0.00 42 8 0.08 0.07 0.03 -0.03 0.06 -0.04 0.04 0.06 0.00 43 6 0.03 -0.04 -0.05 -0.02 -0.08 0.04 0.02 -0.10 0.00 44 1 0.09 -0.16 0.01 -0.03 -0.51 0.35 0.06 -0.35 0.16 45 1 0.00 0.06 -0.02 -0.01 0.42 0.25 0.03 0.12 0.10 46 1 -0.01 -0.07 -0.20 -0.03 -0.14 -0.53 -0.05 -0.16 -0.29 47 1 -0.09 0.17 0.15 0.00 -0.04 -0.05 -0.07 0.17 0.11 48 1 -0.07 0.12 0.12 0.00 -0.04 -0.03 -0.06 0.14 0.10 49 1 0.08 -0.07 -0.01 -0.02 0.00 0.01 0.04 -0.05 -0.01 50 1 -0.01 -0.08 -0.09 -0.01 0.00 0.01 -0.01 -0.05 -0.06 10 11 12 A A A Frequencies -- 134.3392 145.7471 165.1256 Red. masses -- 4.1730 1.0790 4.3693 Frc consts -- 0.0444 0.0135 0.0702 IR Inten -- 4.3797 0.0321 1.5079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.14 0.04 0.00 -0.01 0.00 0.03 -0.05 -0.01 2 6 -0.01 0.11 0.06 0.00 -0.01 -0.01 -0.02 0.03 0.07 3 6 -0.01 0.10 0.05 0.00 -0.02 -0.02 -0.05 0.14 0.18 4 6 0.02 0.03 -0.01 0.00 -0.01 -0.01 -0.03 0.07 0.13 5 6 0.02 -0.03 -0.07 0.00 0.01 0.00 0.00 -0.08 -0.01 6 6 0.01 0.00 -0.03 0.00 0.01 0.00 0.00 -0.06 0.01 7 6 0.00 0.06 0.03 0.00 0.00 0.00 0.00 -0.04 0.02 8 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 9 6 0.02 0.04 -0.05 0.00 0.00 0.00 -0.01 -0.02 0.04 10 6 0.01 0.04 -0.03 0.00 -0.01 0.00 0.01 -0.02 0.00 11 1 0.02 0.04 -0.07 0.00 -0.01 0.01 0.01 -0.03 0.01 12 7 -0.02 -0.03 0.02 0.00 0.00 0.00 0.01 0.04 -0.06 13 6 -0.08 -0.14 0.00 0.00 0.00 0.00 0.04 0.17 -0.03 14 6 -0.07 -0.06 0.02 0.00 0.00 0.00 0.03 0.06 -0.01 15 1 -0.13 -0.04 0.08 0.00 0.00 0.00 0.11 0.02 -0.03 16 1 -0.05 -0.09 0.00 0.00 -0.01 0.00 -0.04 0.07 0.02 17 1 -0.13 -0.21 0.06 0.00 0.00 0.00 0.10 0.27 -0.11 18 1 -0.05 -0.19 -0.11 0.00 0.00 0.00 -0.02 0.24 0.09 19 6 0.02 0.09 -0.04 0.00 0.00 0.00 -0.02 -0.04 -0.06 20 1 0.03 0.01 0.04 0.00 0.00 0.00 -0.03 0.07 -0.18 21 1 -0.06 0.12 -0.20 0.00 0.00 0.01 0.04 -0.04 0.10 22 1 0.13 0.23 -0.01 0.00 -0.01 0.00 -0.08 -0.21 -0.11 23 6 0.06 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.03 24 6 0.02 -0.08 0.10 0.00 0.01 -0.01 0.03 0.06 -0.04 25 6 0.00 -0.05 0.11 0.00 0.01 -0.01 0.04 0.03 -0.04 26 6 0.01 0.02 0.02 0.00 0.00 0.00 0.00 -0.03 0.02 27 1 0.00 0.09 0.05 0.00 0.00 0.00 0.00 -0.07 0.00 28 8 0.03 0.00 -0.05 0.00 0.01 0.00 -0.01 -0.03 0.04 29 1 -0.01 -0.02 0.17 -0.01 0.01 -0.01 0.06 0.00 -0.09 30 8 -0.01 -0.10 0.09 0.00 0.00 -0.01 0.05 0.09 -0.01 31 6 0.04 -0.03 0.03 0.00 -0.01 0.00 0.03 0.03 -0.01 32 8 0.15 -0.03 0.03 -0.01 0.03 0.02 -0.01 0.02 -0.01 33 6 -0.05 0.07 -0.05 0.00 -0.02 0.00 0.08 -0.04 0.03 34 1 -0.04 0.09 0.15 0.29 0.04 0.51 0.21 -0.02 0.14 35 1 -0.19 0.26 -0.13 -0.27 0.46 -0.19 0.02 0.07 -0.02 36 1 0.02 -0.03 -0.23 0.00 -0.49 -0.27 0.05 -0.20 -0.01 37 1 0.03 -0.12 0.14 0.00 0.02 -0.01 0.03 0.11 -0.08 38 1 0.10 0.04 -0.07 0.00 0.00 0.00 -0.01 -0.02 0.04 39 1 0.01 0.02 -0.08 0.00 -0.01 0.00 -0.02 -0.01 0.04 40 8 0.03 -0.07 -0.07 -0.01 0.01 0.01 0.01 -0.18 -0.05 41 6 -0.04 -0.04 -0.06 0.01 0.00 0.01 -0.05 -0.08 -0.07 42 8 -0.11 -0.07 -0.10 0.02 0.01 0.01 -0.12 -0.08 -0.13 43 6 -0.05 0.03 0.03 0.01 -0.02 -0.01 -0.05 0.03 0.00 44 1 -0.13 0.05 0.05 0.02 -0.06 0.02 -0.14 0.08 0.00 45 1 -0.01 0.06 0.06 0.00 0.03 0.01 -0.05 0.06 0.01 46 1 0.00 0.05 0.05 0.00 -0.03 -0.06 0.03 0.07 0.03 47 1 0.03 0.02 -0.02 0.00 -0.01 -0.02 -0.04 0.12 0.18 48 1 -0.02 0.14 0.09 0.00 -0.03 -0.03 -0.09 0.24 0.26 49 1 -0.02 0.22 -0.01 -0.01 -0.02 0.00 0.14 -0.10 0.03 50 1 -0.01 0.15 0.11 0.00 -0.01 -0.01 0.00 -0.10 -0.10 13 14 15 A A A Frequencies -- 186.0112 203.1835 213.2532 Red. masses -- 4.5011 2.4901 2.6101 Frc consts -- 0.0918 0.0606 0.0699 IR Inten -- 4.4822 0.1250 1.2581 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.03 0.04 -0.04 0.00 -0.02 0.08 -0.04 2 6 -0.03 -0.05 -0.04 0.01 0.01 0.05 -0.01 0.05 -0.03 3 6 -0.02 -0.04 -0.01 0.00 -0.04 -0.02 0.02 0.03 -0.04 4 6 -0.03 -0.03 0.03 0.00 -0.02 -0.04 0.03 0.00 -0.02 5 6 -0.05 -0.03 0.04 0.00 0.03 -0.01 -0.02 0.00 0.01 6 6 -0.05 -0.05 -0.01 0.01 0.05 0.03 -0.05 0.04 0.01 7 6 -0.03 -0.07 -0.05 -0.01 0.07 0.09 -0.04 0.04 -0.02 8 6 -0.04 -0.03 -0.03 0.01 0.01 0.05 -0.03 -0.01 -0.05 9 6 -0.04 0.00 -0.06 0.02 0.02 0.03 -0.03 0.01 -0.07 10 6 -0.05 0.03 -0.01 0.03 0.01 0.01 -0.01 0.05 -0.06 11 1 -0.08 0.05 0.02 0.03 0.00 0.03 -0.03 0.09 -0.04 12 7 -0.01 0.06 -0.01 0.03 0.07 -0.04 0.04 0.05 -0.01 13 6 0.05 0.12 -0.01 -0.03 0.10 -0.01 0.04 0.03 -0.02 14 6 0.04 0.06 -0.06 -0.04 -0.15 0.10 0.01 -0.13 0.00 15 1 0.09 0.05 -0.13 0.12 -0.27 0.37 0.13 -0.22 0.17 16 1 0.04 0.11 -0.02 -0.25 -0.38 -0.01 -0.10 -0.30 -0.09 17 1 0.11 0.17 -0.04 0.06 0.19 -0.06 0.10 0.06 -0.03 18 1 0.03 0.16 0.06 -0.18 0.20 0.03 -0.06 0.08 -0.01 19 6 -0.03 0.02 0.10 -0.02 -0.09 -0.06 0.01 -0.02 0.13 20 1 0.05 0.14 0.00 -0.10 0.00 -0.19 0.11 0.14 -0.01 21 1 0.02 0.04 0.34 0.09 -0.15 0.10 0.09 0.00 0.46 22 1 -0.17 -0.15 0.07 -0.10 -0.29 -0.12 -0.18 -0.25 0.09 23 6 0.06 0.11 -0.13 0.00 0.06 -0.01 0.00 -0.10 0.02 24 6 0.05 0.09 -0.07 -0.01 0.05 -0.03 -0.01 -0.12 0.08 25 6 0.00 -0.06 0.04 -0.02 -0.02 0.00 0.04 0.00 0.01 26 6 -0.05 -0.05 0.01 0.04 0.01 0.00 -0.02 0.01 -0.04 27 1 -0.08 -0.02 0.02 0.08 0.01 0.00 -0.06 0.02 -0.03 28 8 -0.06 -0.04 0.02 0.05 0.00 -0.04 -0.06 0.04 0.01 29 1 -0.11 -0.08 0.03 -0.09 -0.02 0.00 0.12 0.04 0.04 30 8 0.05 -0.11 0.11 -0.02 -0.09 -0.01 0.03 0.06 0.00 31 6 0.10 -0.04 0.06 -0.01 -0.03 0.00 0.03 0.02 0.00 32 8 0.24 -0.02 0.06 0.01 0.00 0.01 0.00 0.00 -0.01 33 6 -0.01 0.04 -0.08 -0.05 0.03 -0.02 0.07 -0.03 0.04 34 1 -0.10 0.04 -0.08 -0.12 0.03 -0.02 0.13 -0.02 0.05 35 1 -0.10 0.04 -0.08 -0.04 0.03 -0.02 0.09 -0.02 0.04 36 1 0.07 0.11 -0.19 -0.02 0.09 -0.04 0.03 -0.08 0.08 37 1 0.11 0.20 -0.15 0.00 0.09 -0.07 -0.05 -0.25 0.17 38 1 0.15 0.23 -0.25 0.00 0.12 -0.04 -0.01 -0.22 0.07 39 1 -0.04 -0.06 -0.11 0.02 0.01 0.02 -0.06 0.05 -0.06 40 8 -0.06 -0.03 0.06 0.00 0.04 -0.03 -0.02 -0.05 0.03 41 6 -0.02 0.00 0.03 0.00 0.01 -0.01 -0.01 -0.02 0.01 42 8 0.03 0.04 0.06 -0.01 -0.01 -0.01 0.00 0.01 0.01 43 6 -0.01 -0.01 -0.06 -0.01 -0.01 0.01 -0.01 0.01 -0.02 44 1 0.05 0.00 -0.09 -0.01 -0.02 0.02 0.00 0.03 -0.04 45 1 -0.07 -0.03 -0.09 0.02 0.00 0.02 -0.04 0.00 -0.03 46 1 -0.02 -0.01 -0.06 -0.02 -0.01 0.01 0.02 0.02 -0.01 47 1 -0.03 -0.01 0.05 0.00 -0.05 -0.08 0.05 -0.03 -0.04 48 1 -0.01 -0.02 -0.01 0.00 -0.10 -0.06 0.05 0.02 -0.05 49 1 -0.11 0.02 -0.03 0.12 -0.09 0.03 -0.05 0.12 -0.06 50 1 -0.03 0.05 0.01 0.03 -0.07 -0.08 -0.02 0.10 0.02 16 17 18 A A A Frequencies -- 241.9076 249.2538 276.9784 Red. masses -- 1.4540 2.8598 4.4676 Frc consts -- 0.0501 0.1047 0.2019 IR Inten -- 0.3028 0.8485 1.1550 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.01 0.06 -0.07 -0.08 -0.01 0.16 0.09 2 6 0.01 -0.01 0.00 0.02 -0.02 -0.05 0.05 -0.05 0.05 3 6 0.00 0.01 0.01 0.01 0.03 0.00 -0.01 -0.05 0.04 4 6 0.00 0.01 0.01 -0.01 0.04 0.03 -0.03 -0.05 0.02 5 6 0.02 0.01 -0.01 -0.02 0.01 0.02 0.01 -0.04 0.00 6 6 0.02 0.01 0.00 -0.02 0.02 0.03 0.08 -0.11 0.02 7 6 0.02 0.00 0.00 0.00 0.00 -0.02 0.08 -0.11 0.00 8 6 0.01 0.01 0.00 0.00 -0.01 -0.02 0.01 -0.07 0.00 9 6 0.02 -0.01 -0.01 0.02 0.00 -0.05 0.01 0.00 -0.06 10 6 0.00 -0.04 -0.01 0.05 0.02 -0.03 0.01 0.04 -0.02 11 1 0.02 -0.05 -0.02 0.00 0.06 0.03 0.02 0.05 -0.05 12 7 0.00 -0.05 -0.01 0.13 0.05 -0.01 0.00 0.02 -0.01 13 6 -0.01 -0.07 -0.01 0.09 -0.04 -0.01 0.02 0.08 -0.01 14 6 -0.01 0.02 -0.01 0.06 -0.04 0.00 0.01 -0.04 -0.02 15 1 -0.07 0.05 -0.05 0.08 -0.06 0.03 0.09 -0.09 0.02 16 1 0.04 0.07 0.01 0.06 -0.08 -0.02 -0.06 -0.08 -0.02 17 1 -0.06 -0.11 0.01 0.06 -0.08 0.03 0.09 0.15 -0.05 18 1 0.03 -0.10 -0.05 0.08 -0.06 -0.09 -0.04 0.14 0.07 19 6 0.02 0.02 0.05 0.09 -0.08 0.07 0.00 0.00 -0.06 20 1 0.20 0.39 -0.30 -0.03 -0.38 0.35 -0.04 0.02 -0.10 21 1 -0.01 0.17 0.56 0.19 -0.25 -0.25 0.01 -0.01 -0.05 22 1 -0.11 -0.44 -0.10 0.07 0.25 0.20 0.02 -0.05 -0.08 23 6 0.02 0.02 -0.03 0.04 0.03 -0.07 0.05 0.01 -0.07 24 6 0.01 0.01 0.00 0.02 0.01 0.01 0.02 -0.07 0.03 25 6 -0.02 0.01 0.03 -0.04 0.02 0.06 0.01 -0.04 0.04 26 6 -0.01 0.02 0.02 -0.03 0.02 0.03 -0.02 -0.09 0.06 27 1 -0.01 0.02 0.02 -0.06 0.03 0.04 -0.06 -0.10 0.06 28 8 0.01 0.01 0.02 -0.04 0.04 0.07 0.01 -0.08 0.12 29 1 -0.02 0.01 0.03 -0.02 0.02 0.06 0.11 -0.05 0.00 30 8 -0.04 0.02 0.02 -0.06 0.07 0.07 -0.02 0.11 0.03 31 6 -0.04 0.01 0.01 -0.07 0.01 0.04 -0.03 0.05 0.00 32 8 -0.04 -0.01 0.00 -0.05 -0.02 0.02 -0.05 0.00 -0.01 33 6 -0.07 0.00 -0.02 -0.12 0.00 -0.05 -0.01 -0.02 0.00 34 1 -0.08 0.00 -0.04 -0.13 0.00 -0.07 0.07 -0.02 -0.02 35 1 -0.10 -0.01 -0.02 -0.22 -0.02 -0.04 -0.04 -0.03 0.01 36 1 -0.04 0.01 -0.06 -0.07 0.01 -0.13 -0.02 -0.08 0.00 37 1 0.05 0.03 -0.01 0.08 0.02 0.02 0.04 -0.09 0.06 38 1 0.04 0.06 -0.06 0.07 0.08 -0.12 0.09 0.04 -0.11 39 1 0.04 -0.03 -0.02 0.01 -0.03 -0.07 -0.03 -0.02 -0.11 40 8 0.03 0.02 -0.03 -0.02 -0.02 -0.02 -0.02 0.25 -0.12 41 6 0.02 0.00 -0.02 -0.02 -0.01 -0.02 -0.03 0.09 -0.06 42 8 0.00 -0.01 -0.02 -0.04 -0.02 -0.03 -0.04 -0.02 -0.02 43 6 0.02 0.01 0.03 -0.02 -0.01 -0.03 -0.04 -0.06 -0.04 44 1 -0.02 0.00 0.05 -0.02 0.00 -0.04 0.04 -0.15 -0.01 45 1 0.05 0.02 0.05 -0.03 -0.02 -0.03 0.03 -0.09 -0.02 46 1 0.02 0.01 0.04 -0.02 -0.01 -0.03 -0.18 -0.12 -0.08 47 1 -0.01 0.02 0.01 0.00 0.06 0.06 -0.03 -0.02 0.05 48 1 0.00 0.02 0.02 0.01 0.03 0.00 -0.06 -0.02 0.08 49 1 0.05 -0.06 0.00 0.11 -0.17 -0.02 -0.19 0.38 -0.06 50 1 0.01 -0.05 -0.04 0.05 -0.10 -0.21 0.07 0.29 0.37 19 20 21 A A A Frequencies -- 281.6107 296.8052 317.3268 Red. masses -- 3.5045 2.8771 6.4538 Frc consts -- 0.1637 0.1493 0.3829 IR Inten -- 1.3355 1.4248 1.2923 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.10 0.06 0.09 -0.01 -0.04 0.01 0.02 0.01 2 6 -0.02 0.07 0.03 0.06 -0.01 0.02 -0.02 0.07 0.07 3 6 0.00 0.01 -0.02 0.03 -0.02 0.00 0.01 -0.02 0.00 4 6 0.02 -0.04 -0.05 0.01 0.00 0.03 0.01 -0.06 0.00 5 6 -0.05 -0.01 0.01 -0.03 0.00 0.04 -0.02 0.07 0.11 6 6 -0.05 0.03 0.01 0.01 -0.01 0.06 -0.05 0.17 0.24 7 6 -0.03 0.04 0.03 0.03 0.00 0.05 -0.03 0.12 0.10 8 6 0.03 0.02 0.02 0.01 0.01 0.04 -0.02 0.00 -0.04 9 6 0.07 -0.01 -0.01 0.00 0.06 0.01 0.00 -0.02 -0.05 10 6 0.07 -0.04 0.00 0.03 0.09 -0.02 0.00 -0.05 -0.04 11 1 0.09 -0.07 0.00 0.02 0.10 -0.01 0.01 -0.04 -0.09 12 7 0.06 -0.09 0.01 0.04 0.12 -0.02 0.00 -0.12 -0.01 13 6 0.07 0.03 0.04 -0.04 -0.11 -0.05 0.09 0.05 0.01 14 6 0.08 0.07 0.02 -0.03 0.07 0.01 0.08 0.09 -0.04 15 1 0.06 0.09 -0.08 -0.17 0.16 -0.11 0.06 0.12 -0.20 16 1 0.13 0.14 0.05 0.04 0.20 0.08 0.16 0.21 0.02 17 1 0.06 0.09 -0.03 -0.19 -0.30 0.09 0.11 0.14 -0.08 18 1 0.11 0.04 0.13 0.03 -0.23 -0.31 0.13 0.08 0.18 19 6 0.09 -0.06 -0.14 -0.01 -0.01 0.04 0.04 0.00 0.00 20 1 0.05 0.08 -0.31 -0.03 0.05 -0.02 0.11 -0.02 0.04 21 1 0.05 0.00 -0.06 0.09 -0.05 0.18 -0.05 0.06 -0.06 22 1 0.19 -0.24 -0.24 -0.12 -0.13 0.02 0.09 0.08 0.02 23 6 0.07 0.02 -0.03 -0.01 0.04 0.03 -0.03 -0.07 -0.04 24 6 0.04 -0.04 0.01 -0.03 -0.01 0.02 -0.03 -0.07 -0.07 25 6 0.01 -0.01 0.02 0.01 -0.02 -0.02 -0.01 -0.04 -0.08 26 6 0.03 0.02 0.00 0.02 -0.03 0.02 -0.05 -0.01 -0.05 27 1 0.04 0.03 0.01 0.01 -0.06 0.01 -0.15 -0.13 -0.08 28 8 0.01 0.02 -0.03 0.03 -0.03 0.04 -0.13 0.10 0.25 29 1 0.03 0.01 0.04 0.02 -0.03 -0.02 -0.08 -0.01 -0.03 30 8 -0.03 -0.01 -0.02 0.02 -0.07 -0.07 0.03 -0.21 -0.09 31 6 -0.04 0.00 -0.02 0.03 -0.02 -0.04 0.03 -0.08 -0.03 32 8 -0.08 0.00 -0.01 0.01 0.02 -0.03 0.03 0.02 0.01 33 6 -0.05 0.01 -0.01 0.08 0.00 0.03 0.02 0.02 0.01 34 1 -0.08 0.01 -0.01 0.09 0.00 0.06 -0.07 0.02 0.06 35 1 -0.05 0.01 -0.01 0.17 0.03 0.02 0.09 0.07 -0.01 36 1 -0.04 0.02 -0.02 0.03 -0.01 0.11 0.02 0.08 0.03 37 1 0.06 -0.03 0.02 -0.09 -0.05 0.03 -0.06 -0.12 -0.04 38 1 0.08 0.08 -0.06 -0.03 0.04 0.05 -0.07 -0.11 0.01 39 1 0.07 -0.03 -0.02 -0.03 0.06 -0.02 0.00 -0.01 -0.03 40 8 -0.08 -0.12 0.11 -0.06 0.03 0.01 0.01 0.08 -0.10 41 6 -0.07 -0.03 0.07 -0.08 0.01 0.00 0.03 0.01 -0.09 42 8 -0.03 0.04 0.07 -0.08 0.00 0.01 -0.03 -0.06 -0.11 43 6 -0.08 -0.03 -0.12 -0.09 -0.06 -0.13 0.03 0.01 0.07 44 1 0.07 0.01 -0.20 0.07 -0.08 -0.18 -0.10 -0.01 0.13 45 1 -0.23 -0.06 -0.20 -0.19 -0.10 -0.19 0.16 0.04 0.14 46 1 -0.06 -0.02 -0.15 -0.15 -0.08 -0.17 0.02 0.01 0.09 47 1 0.05 -0.10 -0.09 0.04 -0.01 0.05 0.07 -0.19 -0.11 48 1 0.01 -0.03 -0.05 0.03 -0.06 -0.02 0.06 -0.12 -0.09 49 1 -0.11 0.27 -0.05 0.16 -0.11 0.02 0.06 0.08 -0.02 50 1 -0.07 0.12 0.27 0.12 -0.02 -0.18 -0.02 0.01 0.04 22 23 24 A A A Frequencies -- 327.4655 343.7470 357.1030 Red. masses -- 3.6431 2.8967 4.3420 Frc consts -- 0.2302 0.2017 0.3262 IR Inten -- 3.0564 2.2360 5.3807 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.02 -0.10 0.03 0.01 0.02 -0.05 0.00 2 6 -0.04 -0.02 0.04 -0.06 -0.06 -0.04 -0.11 0.18 0.18 3 6 -0.04 -0.04 0.02 -0.07 -0.04 0.00 -0.08 0.05 0.07 4 6 -0.04 -0.03 0.00 -0.08 0.01 0.03 0.01 -0.17 -0.14 5 6 -0.01 0.00 0.01 -0.03 0.01 0.01 0.01 -0.08 -0.07 6 6 -0.01 0.02 0.02 -0.04 -0.01 -0.02 -0.01 -0.03 0.00 7 6 -0.01 0.02 0.05 -0.04 -0.04 -0.03 -0.04 0.09 0.09 8 6 0.01 0.01 0.02 -0.01 -0.01 0.02 -0.03 0.01 0.00 9 6 0.05 0.02 -0.07 0.00 0.02 0.00 -0.01 0.00 -0.02 10 6 -0.05 -0.02 -0.01 0.01 0.04 0.04 0.00 0.00 -0.02 11 1 -0.03 -0.06 0.01 -0.05 0.05 0.16 -0.03 0.02 0.02 12 7 -0.08 0.00 -0.02 0.13 0.15 0.01 0.07 0.05 -0.02 13 6 -0.02 0.08 -0.02 0.00 -0.06 0.00 0.03 -0.01 -0.02 14 6 -0.02 0.04 -0.01 0.00 0.03 0.02 0.02 0.07 0.00 15 1 0.00 0.03 -0.02 -0.06 0.07 -0.05 -0.04 0.12 -0.14 16 1 -0.06 0.06 0.02 0.06 0.09 0.05 0.09 0.19 0.06 17 1 0.02 0.13 -0.06 -0.10 -0.21 0.11 -0.05 -0.08 0.01 18 1 -0.03 0.11 0.06 0.02 -0.15 -0.24 0.07 -0.07 -0.12 19 6 -0.07 0.06 0.09 0.07 -0.08 -0.10 0.05 -0.03 0.00 20 1 0.02 -0.05 0.24 -0.13 -0.01 -0.23 0.01 -0.06 0.02 21 1 -0.11 0.07 0.00 0.23 -0.19 -0.04 0.11 -0.09 0.00 22 1 -0.12 0.25 0.17 0.07 -0.28 -0.18 0.01 -0.03 0.01 23 6 0.18 0.13 -0.13 0.01 0.06 -0.01 -0.01 -0.03 -0.02 24 6 0.07 -0.12 0.11 -0.02 -0.02 0.04 -0.02 -0.06 -0.04 25 6 0.05 -0.07 0.09 0.00 -0.02 0.02 -0.03 -0.04 -0.03 26 6 0.04 0.00 0.03 -0.01 -0.01 0.01 -0.08 -0.06 -0.04 27 1 0.04 0.06 0.05 0.00 0.00 0.02 -0.09 -0.06 -0.04 28 8 0.04 -0.01 -0.04 -0.05 0.02 0.01 -0.02 -0.12 -0.08 29 1 0.18 -0.01 0.14 0.02 -0.01 0.03 0.02 -0.05 -0.06 30 8 -0.03 -0.03 -0.08 -0.01 -0.03 -0.03 0.00 0.11 0.07 31 6 -0.03 0.01 -0.09 0.01 0.00 -0.04 0.01 0.05 0.05 32 8 -0.11 0.03 -0.08 0.01 0.02 -0.03 0.05 -0.02 0.02 33 6 0.05 0.00 0.03 0.05 0.00 0.02 0.01 -0.02 0.00 34 1 0.09 0.00 0.05 0.08 0.00 0.04 0.08 -0.02 -0.04 35 1 0.17 0.01 0.02 0.13 0.01 0.02 -0.05 -0.05 0.02 36 1 -0.03 -0.03 0.14 0.01 -0.02 0.09 0.01 -0.06 -0.02 37 1 0.10 -0.15 0.15 -0.03 -0.03 0.04 -0.06 -0.10 -0.03 38 1 0.29 0.26 -0.27 0.03 0.09 -0.04 -0.04 -0.04 0.01 39 1 0.10 -0.10 -0.14 -0.02 -0.01 -0.04 0.00 -0.01 -0.03 40 8 0.00 -0.04 0.01 0.01 -0.03 -0.02 0.00 0.08 -0.02 41 6 0.02 -0.02 0.00 0.06 -0.02 -0.03 0.01 0.05 0.01 42 8 0.03 0.00 0.00 0.08 -0.01 -0.03 0.06 0.02 0.06 43 6 0.02 0.02 0.04 0.07 0.05 0.11 0.01 0.01 0.04 44 1 -0.04 0.03 0.05 -0.12 0.07 0.18 -0.01 -0.02 0.07 45 1 0.04 0.04 0.05 0.19 0.10 0.19 0.07 0.01 0.07 46 1 0.06 0.03 0.05 0.14 0.08 0.16 -0.03 -0.01 0.04 47 1 -0.06 -0.04 -0.04 -0.12 0.04 0.03 0.04 -0.30 -0.27 48 1 -0.04 -0.08 0.00 -0.07 -0.03 0.01 -0.08 0.02 0.04 49 1 0.08 -0.16 0.03 -0.23 0.11 -0.04 0.35 -0.21 0.11 50 1 -0.02 -0.11 -0.17 -0.07 0.09 0.16 -0.10 -0.21 -0.31 25 26 27 A A A Frequencies -- 380.5197 387.5931 422.4933 Red. masses -- 5.6262 3.5943 3.6854 Frc consts -- 0.4800 0.3181 0.3876 IR Inten -- 0.2700 0.2783 3.1423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.02 -0.03 0.08 0.02 0.00 -0.06 0.07 2 6 -0.06 0.03 0.09 -0.01 -0.05 0.06 0.01 0.00 -0.02 3 6 -0.11 0.09 0.14 -0.02 -0.12 -0.01 0.01 0.02 -0.01 4 6 -0.01 -0.13 -0.13 -0.06 0.01 0.04 0.02 0.01 -0.01 5 6 0.04 -0.11 -0.14 -0.06 0.08 0.09 0.02 0.02 0.00 6 6 0.03 -0.03 -0.06 -0.02 0.06 0.08 0.01 0.03 0.01 7 6 0.03 -0.11 -0.06 -0.02 0.02 0.10 0.03 0.00 -0.04 8 6 0.04 -0.06 0.00 0.03 -0.03 0.04 0.02 -0.01 -0.06 9 6 0.00 -0.05 0.02 0.02 -0.02 0.00 0.05 -0.02 -0.04 10 6 -0.01 -0.01 -0.04 0.00 0.00 -0.07 -0.01 0.06 0.15 11 1 -0.02 -0.03 0.00 0.00 -0.02 -0.05 -0.05 0.10 0.20 12 7 0.02 0.09 -0.09 0.01 0.07 -0.10 -0.04 0.16 0.13 13 6 -0.01 -0.02 -0.13 -0.01 0.01 -0.12 -0.06 0.02 0.09 14 6 -0.02 -0.04 -0.07 -0.01 0.06 -0.03 -0.04 0.00 -0.05 15 1 -0.01 -0.05 -0.02 -0.06 0.09 -0.12 -0.06 0.02 -0.09 16 1 -0.09 -0.05 -0.05 -0.03 0.17 0.06 0.04 0.03 -0.05 17 1 -0.02 -0.09 -0.06 -0.07 -0.06 -0.08 0.00 -0.06 0.22 18 1 -0.03 -0.04 -0.24 0.01 -0.03 -0.21 -0.06 -0.02 -0.02 19 6 -0.01 0.02 0.06 -0.02 0.03 0.07 -0.10 0.03 -0.06 20 1 0.03 -0.07 0.16 0.06 -0.06 0.19 -0.28 0.10 -0.19 21 1 0.06 -0.04 0.06 0.04 -0.01 0.07 -0.04 -0.02 -0.07 22 1 -0.15 0.11 0.12 -0.16 0.14 0.14 0.01 -0.11 -0.15 23 6 0.00 -0.07 0.05 0.01 -0.10 0.05 0.08 -0.06 -0.07 24 6 0.07 0.11 0.01 0.06 0.01 -0.05 0.06 -0.14 -0.05 25 6 0.06 0.08 0.01 0.05 0.02 -0.05 0.08 -0.02 -0.09 26 6 0.11 0.06 0.07 0.07 -0.02 -0.02 0.01 -0.01 -0.08 27 1 0.12 0.02 0.06 0.14 -0.02 -0.02 -0.02 -0.07 -0.09 28 8 0.01 0.17 0.17 0.11 -0.05 -0.10 -0.02 0.04 0.05 29 1 -0.04 0.06 0.02 0.03 -0.01 -0.09 0.11 0.02 -0.05 30 8 0.03 -0.14 -0.08 0.05 0.06 0.03 0.08 0.02 -0.01 31 6 -0.01 -0.08 -0.03 0.00 0.00 0.07 0.02 -0.02 0.07 32 8 -0.10 0.01 0.01 -0.05 -0.03 0.06 -0.06 -0.03 0.07 33 6 -0.06 0.03 -0.04 -0.09 0.01 -0.05 -0.08 0.02 -0.06 34 1 -0.22 0.03 0.00 -0.16 0.01 -0.08 -0.20 0.01 -0.08 35 1 -0.06 0.07 -0.05 -0.26 -0.01 -0.04 -0.27 0.00 -0.05 36 1 0.01 0.15 -0.09 0.01 0.06 -0.21 0.05 0.10 -0.24 37 1 0.14 0.17 -0.01 0.05 0.00 -0.05 0.00 -0.27 0.04 38 1 0.02 -0.15 0.07 -0.04 -0.20 0.13 0.04 -0.16 -0.01 39 1 -0.02 -0.01 0.03 -0.02 0.02 0.00 0.14 -0.10 -0.03 40 8 0.01 0.00 0.02 -0.03 -0.05 0.00 0.02 -0.01 0.01 41 6 -0.01 0.02 0.05 0.01 -0.04 -0.03 0.00 -0.01 0.01 42 8 0.05 0.04 0.09 0.00 -0.02 -0.05 -0.02 0.00 0.00 43 6 0.00 0.00 0.00 0.01 0.02 0.03 0.00 -0.01 -0.02 44 1 0.03 0.00 -0.01 -0.08 0.04 0.05 0.04 0.00 -0.04 45 1 -0.03 -0.01 -0.01 0.05 0.05 0.06 -0.05 -0.02 -0.04 46 1 -0.02 0.00 -0.01 0.07 0.04 0.06 0.00 -0.01 -0.03 47 1 -0.04 -0.15 -0.19 -0.07 -0.03 -0.02 0.02 0.01 -0.01 48 1 -0.19 0.22 0.27 -0.01 -0.24 -0.09 0.01 0.04 0.00 49 1 0.01 0.11 -0.03 -0.13 0.28 -0.11 0.02 -0.25 0.19 50 1 -0.06 0.03 0.08 0.03 0.17 0.26 0.00 -0.10 -0.12 28 29 30 A A A Frequencies -- 451.3179 466.8893 476.6388 Red. masses -- 5.1672 3.9542 3.7009 Frc consts -- 0.6201 0.5079 0.4954 IR Inten -- 2.2870 1.1589 2.0838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.05 0.01 0.04 -0.12 -0.12 -0.04 -0.03 2 6 0.01 0.07 -0.09 -0.02 0.00 -0.02 -0.06 -0.09 -0.04 3 6 0.09 0.06 -0.07 -0.04 0.00 -0.02 -0.04 -0.04 0.05 4 6 0.06 0.04 0.05 -0.05 -0.03 0.01 -0.04 -0.01 0.08 5 6 0.00 -0.07 -0.01 -0.06 -0.04 0.00 0.10 -0.09 -0.06 6 6 -0.06 -0.10 -0.07 -0.02 -0.06 0.00 0.06 -0.02 -0.03 7 6 -0.09 0.04 -0.02 -0.02 -0.01 -0.01 0.02 0.08 0.02 8 6 -0.10 0.05 0.08 0.03 0.01 0.01 0.04 0.14 0.04 9 6 0.02 -0.06 0.07 -0.03 0.17 0.01 0.12 0.11 0.01 10 6 0.06 -0.04 -0.02 -0.03 0.11 -0.08 -0.02 -0.08 -0.02 11 1 0.04 -0.01 -0.01 0.03 0.04 -0.12 0.02 -0.21 0.07 12 7 0.07 0.00 -0.01 -0.08 -0.10 0.02 0.03 -0.03 -0.08 13 6 -0.11 0.05 0.06 0.09 -0.06 0.01 -0.02 0.01 -0.06 14 6 -0.13 0.08 0.14 0.13 -0.04 0.04 -0.02 0.04 0.08 15 1 -0.18 0.11 0.08 0.17 -0.07 0.14 -0.02 0.02 0.24 16 1 -0.08 0.13 0.16 0.08 -0.12 0.00 -0.10 -0.07 0.03 17 1 -0.18 0.11 -0.03 0.07 -0.07 0.01 -0.11 0.02 -0.11 18 1 -0.17 0.08 0.06 0.18 -0.09 0.07 -0.03 0.01 -0.07 19 6 0.08 -0.02 0.07 -0.05 0.01 -0.05 0.04 -0.01 0.04 20 1 0.12 -0.09 0.15 -0.04 0.09 -0.14 0.12 -0.07 0.12 21 1 0.12 -0.05 0.08 -0.15 0.09 -0.05 0.05 -0.02 0.04 22 1 -0.02 0.05 0.12 0.06 -0.05 -0.10 -0.05 0.07 0.09 23 6 0.16 -0.07 0.12 0.03 0.14 0.13 0.01 0.09 -0.01 24 6 0.19 0.03 -0.03 0.00 0.05 0.10 -0.08 -0.12 -0.05 25 6 0.08 -0.04 0.00 0.11 -0.02 -0.04 -0.02 0.01 -0.12 26 6 -0.11 -0.04 0.01 0.02 -0.08 -0.03 -0.03 0.03 -0.06 27 1 -0.13 -0.06 0.00 -0.02 -0.11 -0.04 -0.06 -0.07 -0.10 28 8 -0.13 -0.09 -0.03 -0.02 -0.04 0.03 -0.02 0.02 0.06 29 1 0.09 -0.03 0.00 0.16 -0.03 -0.08 0.00 0.05 -0.07 30 8 0.05 -0.07 -0.06 0.10 0.01 -0.04 0.04 0.02 -0.02 31 6 0.02 -0.05 -0.03 0.05 -0.03 0.05 0.02 0.00 0.05 32 8 -0.12 0.01 0.00 -0.09 -0.03 0.06 0.04 -0.02 0.04 33 6 -0.02 0.02 -0.05 -0.04 0.02 -0.06 -0.02 0.00 0.00 34 1 -0.14 0.03 -0.01 -0.17 0.02 -0.07 -0.04 0.00 -0.02 35 1 -0.04 0.06 -0.06 -0.21 0.02 -0.05 -0.10 -0.02 0.00 36 1 0.05 0.11 -0.11 0.09 0.12 -0.24 0.02 0.02 -0.07 37 1 0.23 0.18 -0.15 -0.19 -0.05 0.11 -0.25 -0.34 0.07 38 1 0.19 -0.05 0.08 0.02 0.07 0.17 -0.14 0.07 0.13 39 1 -0.04 -0.03 0.06 -0.11 0.20 -0.02 0.19 0.06 0.02 40 8 0.00 0.08 -0.04 -0.06 0.00 -0.02 0.09 0.00 0.02 41 6 0.01 0.05 -0.03 -0.01 -0.01 -0.04 0.00 0.02 0.06 42 8 0.01 -0.01 0.00 0.06 0.01 0.01 -0.05 0.01 0.02 43 6 0.01 0.00 0.01 -0.01 0.02 0.04 0.01 -0.02 -0.04 44 1 0.00 -0.04 0.04 -0.13 0.02 0.09 0.17 -0.03 -0.09 45 1 0.08 -0.02 0.04 0.08 0.04 0.09 -0.10 -0.06 -0.10 46 1 -0.07 -0.03 0.01 0.01 0.03 0.08 -0.04 -0.04 -0.09 47 1 0.12 0.09 0.17 -0.03 -0.03 0.04 -0.14 0.13 0.14 48 1 0.15 0.11 -0.08 -0.04 0.00 -0.02 -0.02 0.05 0.09 49 1 -0.04 0.08 -0.08 0.11 -0.11 -0.02 -0.23 0.10 -0.12 50 1 -0.07 0.00 0.05 0.05 0.02 -0.32 -0.11 0.02 0.16 31 32 33 A A A Frequencies -- 487.3158 508.2618 550.7429 Red. masses -- 4.3567 3.9261 4.1913 Frc consts -- 0.6096 0.5976 0.7490 IR Inten -- 6.8132 3.3303 1.9765 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.04 -0.01 0.04 -0.02 0.10 0.00 0.01 -0.05 2 6 0.11 -0.07 0.00 0.04 0.08 -0.04 0.02 -0.03 -0.05 3 6 -0.06 0.01 -0.03 -0.01 0.10 -0.11 0.05 0.10 0.09 4 6 -0.08 0.08 -0.09 -0.01 0.04 -0.07 0.13 -0.03 -0.11 5 6 -0.08 -0.02 -0.13 -0.08 0.04 0.00 0.00 0.09 0.03 6 6 0.01 -0.04 -0.05 0.01 0.00 0.03 -0.10 0.10 -0.01 7 6 0.03 -0.06 0.05 0.05 0.03 -0.07 -0.07 -0.13 -0.04 8 6 -0.02 -0.01 0.10 0.08 0.03 -0.04 -0.01 -0.14 0.11 9 6 0.03 0.01 -0.07 0.13 -0.01 0.16 -0.06 -0.05 0.09 10 6 0.09 0.06 -0.05 0.08 -0.08 0.08 0.01 -0.02 -0.01 11 1 0.11 0.10 -0.15 0.15 -0.17 0.05 0.02 -0.03 -0.02 12 7 0.01 -0.06 0.02 -0.04 0.04 -0.07 0.00 -0.02 -0.03 13 6 -0.08 0.05 0.08 -0.01 -0.02 -0.12 -0.03 0.01 -0.01 14 6 -0.08 0.06 0.11 0.01 -0.04 -0.07 -0.02 0.02 0.08 15 1 -0.12 0.10 0.00 0.04 -0.08 0.11 -0.06 0.06 -0.08 16 1 -0.03 0.16 0.17 -0.11 -0.16 -0.13 -0.02 0.17 0.19 17 1 -0.08 0.16 -0.04 -0.01 -0.09 -0.04 -0.06 0.04 -0.05 18 1 -0.12 0.11 0.19 0.00 -0.05 -0.20 -0.05 0.02 0.00 19 6 0.04 -0.01 0.04 -0.06 0.04 0.02 0.01 0.00 0.01 20 1 0.09 -0.02 0.07 0.03 0.00 0.10 0.05 -0.02 0.04 21 1 0.00 0.02 0.06 -0.05 0.05 0.05 0.01 0.00 0.03 22 1 0.02 0.03 0.06 -0.14 0.11 0.07 -0.03 0.03 0.03 23 6 -0.03 -0.04 -0.10 0.04 0.07 0.08 -0.03 0.13 -0.02 24 6 -0.05 -0.10 -0.09 -0.01 -0.04 -0.04 -0.11 -0.09 0.02 25 6 -0.04 0.02 -0.07 -0.02 -0.12 -0.02 0.04 -0.12 -0.05 26 6 0.02 0.01 0.03 -0.04 -0.08 -0.02 0.09 -0.08 0.00 27 1 0.12 -0.05 0.00 -0.12 -0.10 -0.02 0.28 -0.06 0.00 28 8 0.02 0.06 0.06 -0.05 -0.04 0.09 -0.04 0.10 -0.05 29 1 -0.06 0.02 -0.06 0.02 -0.13 -0.03 0.13 -0.12 -0.07 30 8 0.00 0.01 0.00 -0.04 0.02 0.03 0.04 0.04 -0.01 31 6 0.00 0.00 0.02 -0.02 0.05 0.01 0.02 0.07 0.07 32 8 0.04 -0.01 0.02 0.03 -0.01 -0.02 -0.01 -0.04 0.02 33 6 -0.01 -0.01 0.01 0.00 -0.01 0.02 0.00 0.01 -0.01 34 1 0.00 -0.01 0.00 0.11 -0.01 -0.02 0.08 0.00 -0.11 35 1 -0.02 -0.01 0.01 -0.01 -0.05 0.03 -0.17 -0.08 0.02 36 1 0.00 -0.01 0.00 -0.05 -0.09 0.06 0.05 -0.05 -0.12 37 1 -0.08 -0.24 0.03 -0.06 0.08 -0.17 -0.20 -0.02 -0.07 38 1 -0.12 -0.10 0.00 -0.01 0.30 0.04 0.01 0.37 -0.14 39 1 -0.07 0.00 -0.15 0.24 -0.02 0.23 -0.14 -0.11 -0.02 40 8 -0.10 -0.06 -0.02 -0.09 -0.04 -0.01 0.03 0.03 0.02 41 6 -0.03 -0.06 -0.03 -0.02 -0.05 -0.04 0.03 0.04 0.00 42 8 0.13 0.04 0.06 0.07 0.02 0.01 -0.06 -0.03 -0.04 43 6 -0.05 0.03 0.06 -0.04 0.02 0.03 0.06 -0.01 -0.01 44 1 -0.27 0.08 0.11 -0.20 0.05 0.07 0.14 -0.04 -0.02 45 1 0.04 0.10 0.13 0.03 0.07 0.08 0.05 -0.04 -0.03 46 1 0.07 0.08 0.12 0.06 0.06 0.08 -0.02 -0.04 -0.04 47 1 -0.11 0.17 -0.02 0.08 -0.02 -0.06 0.16 -0.13 -0.21 48 1 -0.22 -0.01 0.05 -0.02 0.08 -0.12 0.02 0.18 0.16 49 1 0.14 0.03 0.00 -0.04 0.10 0.02 -0.08 0.07 -0.09 50 1 0.24 0.10 -0.05 -0.05 -0.04 0.28 -0.01 0.03 0.06 34 35 36 A A A Frequencies -- 567.3760 567.9552 577.4970 Red. masses -- 4.0207 3.7955 4.3896 Frc consts -- 0.7626 0.7214 0.8625 IR Inten -- 0.1796 7.4284 0.3998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 -0.06 0.00 -0.09 0.06 -0.05 0.14 2 6 0.00 0.01 -0.07 0.01 -0.07 -0.11 0.05 0.00 0.07 3 6 0.00 0.10 0.04 0.05 0.05 0.06 0.09 -0.08 -0.04 4 6 0.04 -0.15 0.02 0.06 -0.05 0.05 0.03 0.13 0.06 5 6 -0.07 0.01 0.15 0.02 -0.12 -0.02 0.04 -0.09 -0.12 6 6 0.01 -0.02 0.09 -0.06 0.06 0.08 -0.02 0.02 -0.03 7 6 0.04 -0.05 -0.11 -0.06 0.04 0.03 -0.04 0.07 0.10 8 6 0.01 0.05 -0.08 0.04 0.00 0.05 -0.06 -0.04 -0.04 9 6 0.04 0.04 -0.03 0.06 -0.02 0.00 -0.11 -0.07 0.03 10 6 0.03 -0.04 0.04 -0.01 0.02 0.00 -0.04 -0.08 0.05 11 1 0.02 -0.07 0.08 0.00 -0.02 0.04 -0.06 0.01 -0.01 12 7 0.05 -0.04 0.01 -0.05 0.04 0.02 0.02 0.01 -0.04 13 6 -0.10 0.03 0.04 0.06 -0.01 0.01 0.03 0.00 -0.07 14 6 -0.12 -0.01 -0.08 0.08 0.01 0.06 0.00 -0.02 -0.10 15 1 -0.18 0.01 -0.05 0.12 -0.01 0.09 0.00 -0.01 -0.18 16 1 -0.04 -0.03 -0.12 0.03 -0.02 0.06 0.02 0.05 -0.05 17 1 0.02 0.16 -0.06 -0.02 -0.12 0.09 0.06 -0.01 -0.05 18 1 -0.24 0.13 0.14 0.16 -0.10 -0.08 0.01 0.00 -0.08 19 6 0.10 -0.04 0.03 -0.11 0.04 -0.02 0.03 -0.01 0.00 20 1 0.12 -0.07 0.07 -0.14 0.07 -0.06 0.05 -0.03 0.02 21 1 0.12 -0.05 0.04 -0.12 0.05 -0.04 0.06 -0.03 0.00 22 1 0.06 -0.02 0.05 -0.05 0.01 -0.05 0.00 0.00 0.01 23 6 -0.04 0.07 -0.04 0.03 -0.09 -0.01 -0.06 0.10 -0.04 24 6 -0.07 0.02 0.06 0.05 -0.02 -0.08 -0.09 -0.01 0.12 25 6 0.00 0.11 -0.01 -0.03 -0.01 0.00 0.04 0.03 0.01 26 6 0.02 0.06 0.00 0.05 0.02 0.01 -0.02 0.02 -0.04 27 1 -0.04 0.05 0.00 0.11 0.02 0.00 -0.03 0.04 -0.03 28 8 0.12 -0.06 -0.03 0.03 0.02 -0.03 -0.05 0.03 -0.03 29 1 0.00 0.12 0.00 -0.08 -0.02 0.00 0.11 0.06 0.04 30 8 0.04 0.02 -0.03 -0.07 -0.01 0.02 0.07 0.02 -0.02 31 6 0.03 -0.07 0.00 -0.06 0.04 -0.01 0.06 -0.04 0.02 32 8 0.00 0.01 0.04 0.06 0.01 -0.03 -0.06 -0.01 0.04 33 6 0.00 0.00 -0.01 -0.03 -0.02 0.04 0.04 0.02 -0.04 34 1 -0.15 0.01 0.05 0.08 -0.02 0.02 -0.08 0.02 -0.03 35 1 0.03 0.07 -0.04 0.03 -0.04 0.05 -0.04 0.04 -0.05 36 1 0.06 0.10 -0.05 -0.12 -0.10 0.14 0.13 0.11 -0.16 37 1 -0.12 -0.16 0.19 0.12 0.00 -0.08 -0.11 0.02 0.09 38 1 -0.09 -0.03 0.04 -0.01 -0.11 0.04 0.04 0.20 -0.17 39 1 0.11 0.02 0.01 0.04 -0.01 -0.01 -0.03 -0.14 0.03 40 8 -0.09 -0.02 0.00 -0.02 -0.04 -0.03 0.01 -0.06 -0.04 41 6 -0.02 0.07 -0.10 -0.04 0.18 -0.12 -0.04 0.14 -0.09 42 8 0.05 -0.04 0.00 0.08 -0.05 0.08 0.08 -0.03 0.09 43 6 -0.06 0.01 0.01 -0.09 0.01 0.01 -0.10 0.01 0.00 44 1 -0.16 -0.07 0.11 -0.11 -0.16 0.14 -0.11 -0.13 0.10 45 1 0.18 -0.01 0.11 0.25 -0.09 0.12 0.16 -0.07 0.09 46 1 -0.20 -0.04 0.06 -0.45 -0.11 0.05 -0.38 -0.08 0.03 47 1 0.19 -0.33 -0.05 0.09 -0.02 0.12 -0.03 0.27 0.18 48 1 0.09 0.18 0.05 0.07 0.21 0.15 0.06 -0.13 -0.05 49 1 -0.09 -0.04 0.00 -0.18 0.01 -0.10 0.03 0.07 0.07 50 1 -0.07 -0.05 0.03 -0.01 0.06 -0.02 0.05 -0.03 0.26 37 38 39 A A A Frequencies -- 584.2167 598.9524 607.9863 Red. masses -- 4.4077 3.1698 3.7597 Frc consts -- 0.8864 0.6700 0.8188 IR Inten -- 2.6685 5.7737 7.2251 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.00 -0.05 0.01 -0.03 0.09 0.03 0.04 2 6 -0.11 0.21 0.11 -0.04 0.05 0.00 0.01 -0.03 0.06 3 6 0.10 -0.09 -0.09 0.00 -0.02 -0.05 -0.11 -0.04 0.00 4 6 0.03 0.03 0.12 -0.02 0.01 0.04 -0.10 0.01 -0.07 5 6 -0.05 0.01 0.10 0.01 -0.02 0.00 -0.02 0.11 0.02 6 6 -0.03 -0.19 -0.19 0.03 -0.02 0.01 0.02 0.00 -0.05 7 6 -0.05 -0.07 -0.06 0.01 0.03 -0.01 0.05 -0.06 -0.03 8 6 0.05 -0.04 0.08 0.02 0.01 -0.03 0.00 0.02 -0.03 9 6 0.07 -0.02 0.01 0.00 0.02 -0.03 0.04 0.06 0.00 10 6 0.04 0.00 0.02 -0.01 0.01 -0.01 0.06 0.05 -0.02 11 1 0.08 -0.07 0.02 -0.03 0.00 0.03 0.08 0.05 -0.07 12 7 -0.02 0.00 -0.02 0.02 -0.01 0.02 0.00 -0.02 0.01 13 6 0.02 0.00 -0.04 -0.04 0.01 0.03 -0.02 0.00 0.01 14 6 0.03 0.01 0.04 -0.05 -0.01 -0.04 -0.02 -0.01 -0.02 15 1 0.06 -0.01 0.06 -0.09 0.02 -0.07 -0.03 -0.01 0.03 16 1 -0.05 0.00 0.07 0.01 0.03 -0.03 -0.01 -0.05 -0.05 17 1 -0.03 -0.04 -0.01 0.03 0.08 -0.02 0.01 0.04 -0.02 18 1 0.06 -0.03 -0.08 -0.11 0.06 0.09 -0.05 0.03 0.05 19 6 -0.04 0.02 0.00 0.04 -0.02 0.01 0.02 -0.01 0.01 20 1 0.00 0.01 0.02 0.03 -0.02 0.01 0.04 0.00 0.01 21 1 -0.05 0.03 0.01 0.05 -0.03 0.01 0.00 0.01 0.02 22 1 -0.05 0.04 0.01 0.04 -0.02 0.00 0.01 0.00 0.01 23 6 -0.02 0.01 -0.07 -0.03 -0.02 0.00 0.05 0.00 0.06 24 6 -0.04 -0.05 -0.04 -0.01 0.03 0.00 0.05 0.01 -0.02 25 6 -0.02 0.06 -0.04 0.00 -0.05 0.02 0.00 -0.02 -0.01 26 6 0.10 0.03 0.07 0.05 0.00 0.03 -0.07 -0.01 -0.03 27 1 0.21 0.00 0.04 0.02 0.02 0.04 -0.09 -0.01 -0.03 28 8 -0.01 0.10 0.04 0.06 0.01 0.05 -0.07 0.00 0.00 29 1 -0.04 0.05 -0.04 -0.08 -0.06 0.02 -0.01 -0.01 0.00 30 8 -0.01 0.02 -0.01 0.01 -0.13 -0.01 -0.02 -0.01 0.00 31 6 -0.02 -0.03 -0.01 0.01 0.28 0.12 -0.02 0.01 -0.01 32 8 0.05 0.01 0.01 -0.06 -0.10 -0.05 0.01 0.00 -0.01 33 6 -0.03 -0.02 0.03 0.06 0.04 -0.03 -0.01 -0.01 0.01 34 1 -0.07 -0.01 0.06 0.52 0.02 -0.36 0.02 -0.01 0.01 35 1 0.02 0.02 0.01 -0.33 -0.27 0.10 0.01 -0.01 0.01 36 1 -0.04 0.01 0.06 0.04 -0.25 -0.17 -0.04 -0.03 0.04 37 1 -0.06 -0.19 0.08 0.00 0.06 -0.02 0.01 0.02 -0.03 38 1 -0.11 -0.04 0.03 -0.02 -0.05 0.00 0.02 -0.02 0.10 39 1 0.05 -0.08 -0.06 0.00 0.06 0.00 0.00 0.10 0.01 40 8 -0.05 0.02 0.02 0.00 -0.02 0.00 0.04 -0.13 0.10 41 6 0.02 0.05 -0.06 -0.01 0.02 -0.02 0.04 0.26 -0.05 42 8 -0.01 -0.04 -0.04 0.01 -0.01 0.01 -0.08 -0.10 0.00 43 6 0.02 0.00 0.00 -0.02 0.00 0.00 0.10 0.02 -0.02 44 1 -0.01 -0.05 0.05 -0.02 -0.02 0.02 0.33 -0.22 0.06 45 1 0.15 -0.02 0.05 0.03 -0.01 0.01 0.37 -0.17 0.03 46 1 -0.08 -0.03 0.03 -0.07 -0.01 0.01 -0.41 -0.17 -0.04 47 1 0.11 -0.03 0.14 -0.02 0.02 0.07 -0.17 -0.03 -0.20 48 1 0.28 -0.27 -0.30 0.05 -0.05 -0.10 -0.20 -0.15 -0.02 49 1 0.24 -0.09 0.09 0.02 -0.05 0.01 0.14 0.00 0.06 50 1 -0.22 -0.15 -0.22 -0.08 -0.03 -0.11 0.13 0.04 -0.04 40 41 42 A A A Frequencies -- 626.4651 635.1432 652.2789 Red. masses -- 4.5973 3.8320 4.8859 Frc consts -- 1.0630 0.9108 1.2248 IR Inten -- 2.4686 0.9499 9.1842 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.02 0.10 0.00 0.03 -0.03 -0.06 -0.04 0.04 2 6 0.06 -0.10 0.06 -0.03 0.00 0.03 0.03 0.04 0.01 3 6 0.05 -0.06 0.17 0.02 -0.07 0.02 0.01 0.07 -0.05 4 6 0.05 -0.11 0.04 -0.01 0.00 0.06 0.03 0.08 -0.09 5 6 -0.02 0.02 0.09 0.04 -0.07 -0.05 -0.02 0.11 0.03 6 6 -0.06 -0.03 -0.09 -0.05 0.04 0.01 0.11 -0.05 0.00 7 6 -0.02 -0.09 -0.02 -0.04 0.01 0.02 0.08 -0.02 -0.03 8 6 -0.05 0.06 -0.02 0.02 -0.07 -0.05 -0.08 0.05 0.02 9 6 0.03 0.01 0.02 0.03 0.04 0.02 -0.18 -0.05 -0.02 10 6 0.04 -0.01 0.02 0.05 0.05 0.01 -0.19 -0.08 -0.04 11 1 0.07 0.02 -0.07 0.07 0.02 0.02 -0.27 0.04 -0.02 12 7 -0.02 0.01 -0.02 0.02 -0.02 0.03 0.02 0.02 -0.03 13 6 0.05 0.00 -0.04 -0.07 0.00 0.03 0.03 0.01 0.00 14 6 0.04 0.02 0.01 -0.08 -0.06 -0.15 0.04 0.06 0.15 15 1 0.13 -0.05 0.17 -0.21 0.03 -0.35 0.11 0.01 0.25 16 1 -0.04 -0.15 -0.08 0.09 0.14 -0.05 -0.04 -0.06 0.09 17 1 -0.05 -0.10 0.02 0.18 0.17 -0.05 -0.18 -0.09 0.01 18 1 0.14 -0.08 -0.11 -0.25 0.15 0.19 0.13 -0.09 -0.13 19 6 -0.03 0.02 0.00 0.06 -0.02 0.01 0.02 -0.01 -0.02 20 1 -0.01 0.02 0.00 0.05 -0.02 0.02 -0.03 -0.02 -0.02 21 1 -0.05 0.03 0.00 0.06 -0.02 0.02 0.05 -0.05 -0.03 22 1 -0.03 0.03 0.00 0.05 -0.03 0.01 0.01 -0.03 -0.02 23 6 0.08 0.04 0.01 0.06 0.06 0.11 0.05 0.00 -0.01 24 6 0.05 -0.01 0.02 0.04 0.04 0.05 0.04 -0.01 0.08 25 6 -0.03 0.14 -0.03 0.08 -0.02 -0.05 0.07 0.07 -0.06 26 6 -0.11 0.13 -0.11 0.07 -0.04 -0.07 -0.03 -0.01 -0.04 27 1 -0.11 0.12 -0.11 0.08 -0.06 -0.08 -0.09 -0.10 -0.07 28 8 -0.13 0.04 -0.12 -0.03 0.04 -0.02 0.10 -0.06 0.09 29 1 -0.08 0.22 0.10 0.15 -0.03 -0.07 0.19 0.10 -0.04 30 8 0.00 -0.09 -0.06 -0.04 0.03 -0.08 0.01 -0.01 -0.15 31 6 -0.02 0.13 0.06 -0.10 0.03 0.00 -0.07 0.06 0.04 32 8 0.02 -0.05 -0.02 0.15 0.01 -0.01 0.13 -0.02 0.00 33 6 -0.01 0.01 0.02 -0.19 -0.07 0.13 -0.16 -0.05 0.11 34 1 0.22 0.00 -0.15 -0.09 -0.07 0.11 -0.05 -0.06 0.03 35 1 -0.19 -0.14 0.08 -0.13 -0.09 0.13 -0.24 -0.13 0.14 36 1 -0.04 -0.14 -0.02 -0.28 -0.15 0.23 -0.20 -0.14 0.12 37 1 0.01 -0.16 0.15 -0.04 0.07 -0.01 0.06 0.04 0.05 38 1 0.02 -0.09 0.11 0.09 0.07 0.08 0.20 0.00 -0.14 39 1 0.07 -0.05 0.00 -0.02 0.10 0.04 -0.13 -0.12 -0.05 40 8 -0.06 0.06 -0.02 0.02 0.03 -0.03 0.00 -0.05 0.02 41 6 -0.01 -0.08 -0.02 -0.01 -0.03 0.02 -0.01 0.02 -0.03 42 8 0.03 0.02 -0.03 0.01 0.02 0.01 0.02 -0.01 0.01 43 6 -0.03 -0.01 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 44 1 -0.16 0.07 0.00 -0.03 0.03 -0.02 -0.06 -0.02 0.02 45 1 -0.06 0.06 0.02 -0.07 0.02 -0.01 0.02 -0.01 0.02 46 1 0.13 0.05 0.03 0.04 0.02 -0.01 -0.09 -0.01 0.01 47 1 0.05 -0.15 -0.02 -0.06 0.08 0.11 0.09 -0.02 -0.16 48 1 0.01 -0.03 0.22 0.03 -0.06 0.02 0.00 0.00 -0.11 49 1 0.09 0.05 0.06 0.04 -0.04 0.02 -0.03 0.03 -0.01 50 1 0.19 0.04 0.16 0.00 0.01 -0.11 -0.05 -0.03 0.07 43 44 45 A A A Frequencies -- 667.6314 697.9980 734.9951 Red. masses -- 4.8562 2.1733 6.3538 Frc consts -- 1.2753 0.6238 2.0223 IR Inten -- 9.2654 10.4222 3.1497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 -0.05 -0.06 -0.03 0.01 0.05 0.06 0.01 2 6 -0.06 -0.02 0.11 0.00 -0.02 0.00 -0.08 0.12 0.01 3 6 0.08 -0.11 0.15 0.04 0.03 0.01 -0.10 -0.03 -0.13 4 6 0.09 0.05 0.00 0.07 0.09 -0.08 -0.14 -0.01 0.11 5 6 0.07 0.18 0.06 0.00 0.07 -0.03 0.10 -0.02 0.00 6 6 0.08 0.04 -0.09 -0.01 0.01 -0.01 -0.05 0.19 0.19 7 6 0.08 -0.08 -0.06 -0.01 -0.01 0.04 0.05 -0.19 -0.23 8 6 0.02 0.04 -0.03 0.01 -0.07 0.05 0.00 -0.07 0.04 9 6 -0.01 0.08 -0.01 0.06 0.05 -0.05 0.01 -0.08 0.03 10 6 -0.09 0.01 -0.04 -0.01 -0.02 0.03 0.15 0.03 0.01 11 1 -0.11 -0.02 0.05 0.01 -0.10 0.09 0.19 0.03 -0.09 12 7 0.02 -0.01 0.01 0.00 0.00 -0.01 -0.02 -0.02 -0.02 13 6 -0.04 -0.01 0.03 0.01 0.00 -0.03 -0.01 0.02 -0.01 14 6 -0.02 0.01 0.02 0.00 -0.03 -0.02 0.01 0.04 0.11 15 1 -0.06 0.01 0.08 -0.02 0.00 -0.14 0.11 -0.02 0.18 16 1 0.01 -0.04 -0.03 0.00 0.09 0.07 -0.10 -0.05 0.08 17 1 -0.03 0.05 -0.02 0.06 0.03 -0.03 -0.18 -0.07 0.02 18 1 -0.09 0.03 0.07 -0.02 0.03 0.00 0.10 -0.07 -0.09 19 6 0.05 -0.02 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 20 1 0.01 -0.02 -0.01 0.01 0.00 0.01 0.04 0.01 0.03 21 1 0.07 -0.04 -0.01 0.00 0.00 0.00 -0.07 0.05 0.03 22 1 0.05 -0.04 -0.01 -0.01 0.01 0.00 -0.06 0.05 0.02 23 6 0.03 -0.03 0.08 0.03 0.06 -0.02 -0.01 0.02 -0.06 24 6 0.03 -0.03 -0.08 0.03 0.11 0.01 -0.01 0.02 0.05 25 6 -0.01 -0.14 0.01 -0.02 0.06 0.01 -0.02 0.10 0.00 26 6 -0.04 -0.03 -0.04 -0.01 -0.08 0.07 -0.04 -0.01 0.03 27 1 -0.03 0.02 -0.03 0.02 -0.10 0.06 0.02 -0.03 0.03 28 8 -0.04 0.07 0.01 -0.06 -0.07 0.00 -0.05 -0.08 -0.07 29 1 -0.01 -0.13 0.02 -0.14 -0.04 -0.11 -0.02 0.09 -0.01 30 8 -0.02 0.03 0.08 -0.01 -0.03 0.01 0.02 -0.01 -0.05 31 6 0.01 -0.04 -0.04 -0.01 0.01 -0.01 0.01 0.01 0.02 32 8 -0.04 0.02 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.01 33 6 0.04 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 34 1 -0.03 0.01 0.04 0.04 0.00 -0.01 0.00 0.00 -0.02 35 1 0.15 0.08 -0.06 0.02 -0.01 0.00 -0.06 -0.02 0.02 36 1 0.03 0.06 0.01 -0.02 -0.02 0.02 0.02 0.00 -0.04 37 1 0.01 0.14 -0.24 -0.15 -0.40 0.38 0.01 -0.09 0.16 38 1 0.04 0.11 0.02 -0.16 -0.49 0.35 -0.03 -0.05 -0.01 39 1 -0.01 0.15 0.06 0.06 -0.06 -0.14 -0.09 -0.12 -0.08 40 8 0.07 -0.05 -0.06 0.02 -0.01 -0.01 0.22 -0.05 -0.13 41 6 -0.05 -0.04 -0.06 0.00 0.00 0.00 -0.01 -0.01 0.05 42 8 0.11 0.02 0.05 0.01 0.00 0.01 0.04 0.04 0.08 43 6 -0.24 0.00 -0.01 -0.02 0.00 0.00 -0.14 0.00 0.01 44 1 -0.36 0.02 0.02 -0.02 0.00 0.00 0.00 0.01 -0.06 45 1 -0.18 0.02 0.02 -0.02 0.00 0.00 -0.30 -0.03 -0.08 46 1 -0.20 0.02 0.02 -0.03 0.00 0.00 -0.16 -0.01 -0.08 47 1 0.01 -0.12 -0.29 0.06 0.07 -0.13 -0.12 -0.17 -0.08 48 1 0.11 -0.27 0.02 0.00 -0.02 0.01 -0.01 -0.07 -0.21 49 1 0.04 -0.05 0.00 -0.10 -0.05 0.02 0.17 0.00 0.05 50 1 -0.06 0.00 -0.19 -0.07 -0.04 0.03 -0.08 -0.06 -0.06 46 47 48 A A A Frequencies -- 744.3474 771.9701 780.3852 Red. masses -- 3.3805 4.3845 2.7851 Frc consts -- 1.1035 1.5395 0.9993 IR Inten -- 2.5877 5.6432 21.3985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.13 0.04 -0.04 0.19 -0.08 0.03 0.00 2 6 0.00 0.04 0.05 0.03 -0.06 -0.11 -0.03 -0.02 0.03 3 6 0.07 -0.06 -0.06 -0.07 0.08 -0.03 0.06 -0.08 0.04 4 6 0.03 0.02 0.01 -0.05 -0.12 0.06 0.07 0.06 -0.08 5 6 -0.02 -0.10 -0.07 0.02 0.04 0.11 -0.01 0.03 -0.05 6 6 -0.05 0.10 0.12 0.00 -0.05 -0.10 -0.03 0.05 0.03 7 6 0.03 -0.12 -0.10 -0.02 0.14 0.03 0.00 -0.03 0.00 8 6 -0.03 0.03 -0.01 0.03 0.02 0.00 0.04 0.03 0.01 9 6 -0.07 0.05 -0.02 -0.04 0.06 -0.10 0.09 0.04 -0.03 10 6 -0.11 0.03 0.02 0.01 0.08 0.07 0.05 0.07 0.05 11 1 -0.13 0.08 -0.02 0.01 0.16 -0.05 0.08 -0.03 0.10 12 7 0.00 -0.05 -0.02 -0.02 -0.07 -0.01 -0.02 -0.05 0.02 13 6 -0.01 0.02 -0.07 0.00 0.04 -0.11 0.01 0.02 -0.06 14 6 -0.02 0.06 0.02 -0.02 0.07 0.03 -0.02 0.04 -0.04 15 1 0.08 -0.02 0.21 0.09 -0.01 0.20 0.09 -0.04 0.17 16 1 -0.17 -0.12 -0.06 -0.25 -0.06 0.00 -0.20 -0.13 -0.11 17 1 -0.14 -0.02 -0.09 -0.18 -0.04 -0.10 -0.06 -0.05 -0.02 18 1 0.07 -0.03 -0.10 0.13 -0.05 -0.14 0.12 -0.05 -0.07 19 6 0.09 -0.04 0.00 0.07 -0.03 0.00 0.03 -0.02 0.01 20 1 0.10 -0.04 0.01 0.14 -0.03 0.02 0.06 0.00 0.00 21 1 0.08 -0.04 0.00 0.02 0.01 0.01 -0.01 0.02 0.00 22 1 0.08 -0.03 0.00 0.07 0.00 0.01 0.07 -0.01 0.00 23 6 0.07 0.04 0.04 -0.08 -0.06 -0.06 -0.08 -0.10 -0.04 24 6 0.06 0.00 -0.07 0.00 0.08 0.00 -0.04 -0.03 0.03 25 6 0.00 -0.08 -0.02 0.09 -0.14 0.04 0.01 0.03 0.03 26 6 0.02 -0.01 -0.04 0.10 -0.07 0.06 -0.05 0.00 0.13 27 1 0.05 0.01 -0.04 0.18 0.04 0.10 -0.09 0.02 0.14 28 8 0.06 0.05 -0.02 -0.08 0.07 -0.04 -0.05 -0.08 -0.02 29 1 -0.09 -0.10 -0.02 0.12 -0.23 -0.11 0.14 0.04 0.00 30 8 -0.03 0.00 0.08 0.02 0.03 -0.01 0.04 0.01 -0.11 31 6 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.02 0.00 0.03 32 8 -0.02 0.02 -0.02 0.01 0.01 -0.02 0.02 -0.01 0.02 33 6 0.01 0.00 -0.01 -0.06 -0.02 0.03 -0.02 -0.01 0.03 34 1 0.03 0.01 0.02 -0.06 -0.02 0.04 -0.06 -0.01 -0.01 35 1 0.10 0.02 -0.03 -0.05 -0.01 0.03 -0.13 -0.03 0.04 36 1 -0.04 -0.01 0.06 -0.07 -0.02 0.05 0.04 0.02 -0.07 37 1 -0.13 -0.23 0.05 -0.02 0.05 0.02 0.21 0.32 -0.18 38 1 -0.02 -0.22 0.22 -0.04 -0.25 -0.03 0.02 0.21 -0.24 39 1 -0.06 -0.01 -0.06 -0.05 0.07 -0.10 0.07 0.14 0.04 40 8 -0.08 0.02 0.03 0.07 0.00 -0.03 -0.04 0.01 0.03 41 6 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 42 8 -0.02 -0.01 -0.02 0.02 0.01 0.01 0.00 -0.01 -0.01 43 6 0.07 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 44 1 0.04 0.00 0.02 -0.04 0.00 -0.02 -0.02 0.00 0.01 45 1 0.11 0.01 0.02 -0.11 -0.01 -0.02 0.06 0.01 0.02 46 1 0.09 0.01 0.02 -0.07 0.00 -0.02 0.02 0.00 0.02 47 1 0.00 0.24 0.26 0.00 -0.17 0.06 -0.06 0.26 0.05 48 1 -0.05 0.24 0.20 0.04 0.12 -0.06 -0.10 0.15 0.28 49 1 0.13 -0.18 0.25 -0.08 -0.22 0.29 -0.01 -0.17 0.12 50 1 -0.03 -0.06 -0.15 0.09 -0.04 0.05 -0.10 -0.03 -0.23 49 50 51 A A A Frequencies -- 801.0700 812.0547 839.2903 Red. masses -- 4.4583 1.6412 2.4844 Frc consts -- 1.6856 0.6376 1.0311 IR Inten -- 3.2484 12.1687 17.4283 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.01 0.01 -0.02 -0.02 0.07 0.00 -0.09 2 6 -0.02 0.04 0.07 0.01 -0.02 0.01 0.00 0.03 0.03 3 6 0.04 -0.07 0.00 0.00 0.04 0.09 0.00 -0.05 -0.01 4 6 0.02 -0.03 0.00 0.00 0.09 0.05 -0.01 -0.04 -0.02 5 6 0.00 -0.03 -0.02 -0.01 -0.07 -0.08 0.00 0.03 0.02 6 6 0.00 0.06 0.02 -0.03 0.02 0.02 -0.01 0.01 -0.01 7 6 0.07 -0.01 -0.07 0.00 -0.03 -0.02 -0.02 0.01 0.00 8 6 0.09 0.03 -0.11 0.00 0.03 -0.03 -0.05 0.06 -0.03 9 6 0.07 0.06 -0.13 0.01 0.02 -0.02 -0.02 -0.05 0.03 10 6 0.04 -0.15 -0.08 0.00 -0.01 0.01 -0.02 -0.09 -0.05 11 1 0.06 -0.20 -0.04 -0.01 -0.01 0.03 -0.05 -0.02 -0.03 12 7 0.04 0.08 -0.04 0.00 -0.01 0.02 0.01 0.03 0.05 13 6 -0.08 0.00 0.14 -0.01 0.02 0.01 0.02 0.01 0.08 14 6 0.05 0.03 0.16 -0.01 0.05 -0.02 -0.03 0.04 -0.10 15 1 -0.05 0.09 0.08 0.08 -0.03 0.15 0.12 -0.07 0.14 16 1 0.24 0.06 0.13 -0.10 -0.12 -0.11 -0.08 -0.22 -0.26 17 1 -0.18 0.01 0.09 -0.10 -0.05 0.05 -0.03 -0.10 0.18 18 1 -0.12 0.00 0.05 0.09 -0.05 -0.04 0.15 -0.09 0.00 19 6 -0.09 0.04 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.01 20 1 -0.07 0.00 0.04 0.00 0.00 0.00 -0.08 0.02 -0.03 21 1 -0.03 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 -0.03 22 1 -0.19 0.07 0.03 0.04 -0.01 0.00 0.04 -0.02 -0.02 23 6 -0.12 -0.05 -0.07 -0.02 -0.01 -0.01 0.01 0.07 -0.01 24 6 -0.04 0.15 0.12 0.00 0.02 0.00 -0.01 0.01 -0.08 25 6 0.07 -0.08 0.06 0.02 -0.04 0.01 0.03 -0.10 0.01 26 6 0.05 -0.09 -0.10 0.01 -0.01 0.03 -0.02 0.02 0.18 27 1 -0.01 -0.03 -0.08 -0.02 0.03 0.05 -0.02 0.14 0.23 28 8 -0.09 0.02 -0.03 0.00 0.00 -0.01 0.01 0.02 -0.02 29 1 0.08 -0.15 -0.04 0.04 -0.07 -0.03 0.07 -0.18 -0.12 30 8 0.01 0.02 0.01 0.01 0.01 -0.01 0.04 0.02 -0.05 31 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 32 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 33 6 -0.03 -0.01 0.02 -0.01 -0.01 0.01 -0.03 -0.02 0.03 34 1 -0.03 -0.01 0.02 -0.02 -0.01 0.01 -0.07 -0.02 0.02 35 1 -0.02 -0.01 0.01 -0.03 -0.01 0.01 -0.08 -0.02 0.03 36 1 -0.04 -0.01 0.03 -0.01 0.00 0.00 -0.01 0.00 -0.01 37 1 0.01 0.17 0.12 -0.02 0.01 0.00 -0.22 -0.23 0.04 38 1 -0.03 -0.15 -0.11 -0.03 -0.05 0.01 -0.15 -0.15 0.21 39 1 0.16 0.12 0.00 0.04 0.02 0.00 0.06 -0.13 0.03 40 8 -0.08 0.02 0.06 -0.04 0.00 -0.02 0.03 0.00 0.00 41 6 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.01 0.00 0.00 42 8 0.00 -0.01 -0.03 -0.02 0.01 0.02 0.01 0.00 0.00 43 6 0.02 0.00 -0.01 0.06 0.00 0.01 -0.02 0.00 0.00 44 1 -0.07 0.00 0.02 0.08 0.00 0.00 -0.01 0.00 0.00 45 1 0.10 0.02 0.03 0.06 0.00 0.01 -0.03 -0.01 -0.01 46 1 0.04 0.01 0.03 0.07 0.00 0.01 -0.03 0.00 -0.01 47 1 -0.07 0.18 0.18 0.17 -0.38 -0.37 -0.12 0.17 0.15 48 1 -0.04 0.15 0.19 0.20 -0.53 -0.40 -0.09 0.15 0.17 49 1 0.08 0.19 -0.14 -0.08 0.04 -0.06 0.10 0.24 -0.23 50 1 -0.04 -0.07 0.25 0.05 0.03 0.09 0.07 0.05 0.11 52 53 54 A A A Frequencies -- 856.6307 888.5624 897.0216 Red. masses -- 3.0635 3.4008 4.2765 Frc consts -- 1.3245 1.5820 2.0274 IR Inten -- 10.6396 13.7562 25.9467 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.12 -0.05 -0.11 0.10 -0.01 0.00 -0.02 2 6 0.04 0.00 0.00 -0.07 0.00 -0.02 -0.03 0.01 -0.02 3 6 -0.01 0.05 -0.05 0.02 -0.02 0.03 -0.07 0.05 0.05 4 6 -0.01 0.00 0.04 0.04 0.03 -0.01 -0.02 -0.03 0.01 5 6 0.00 -0.04 0.00 -0.01 0.02 0.00 0.13 -0.05 -0.07 6 6 -0.02 0.03 0.03 -0.02 -0.02 -0.01 0.07 0.07 0.02 7 6 0.05 -0.03 -0.05 -0.07 -0.02 0.00 0.07 0.04 -0.04 8 6 0.02 0.04 0.06 -0.12 0.00 0.00 0.00 -0.03 0.03 9 6 0.02 0.11 -0.04 -0.05 0.08 -0.09 -0.05 -0.06 0.04 10 6 -0.14 -0.03 -0.06 0.24 0.02 -0.04 0.05 0.06 0.03 11 1 -0.13 -0.05 -0.06 0.30 0.00 -0.13 0.04 0.10 -0.01 12 7 0.03 0.04 -0.05 0.02 0.01 -0.03 -0.01 -0.02 0.00 13 6 0.04 -0.08 0.01 0.04 -0.01 0.03 0.02 -0.01 -0.04 14 6 0.04 -0.11 0.03 0.01 -0.03 0.01 0.00 -0.02 0.02 15 1 -0.23 0.07 -0.24 0.03 -0.02 -0.13 -0.04 0.01 -0.06 16 1 0.30 0.18 0.15 0.10 0.03 0.03 -0.01 0.07 0.09 17 1 0.34 0.16 -0.12 0.05 -0.02 0.04 0.06 0.02 -0.05 18 1 -0.26 0.15 0.18 0.05 -0.02 0.02 -0.02 0.03 0.00 19 6 -0.03 0.02 -0.02 -0.08 0.02 -0.01 -0.01 0.00 0.00 20 1 -0.08 -0.01 -0.01 0.04 0.02 0.03 0.02 0.01 0.00 21 1 0.05 -0.04 -0.01 -0.11 0.07 0.04 -0.03 0.02 0.00 22 1 -0.08 -0.01 -0.02 -0.15 0.09 0.03 0.00 0.01 0.00 23 6 0.01 -0.03 0.04 0.01 0.01 0.05 0.01 0.02 -0.02 24 6 0.00 -0.07 -0.08 0.00 0.00 -0.03 0.01 0.01 -0.01 25 6 -0.03 0.00 0.01 0.01 -0.07 0.00 -0.01 -0.02 0.01 26 6 -0.03 0.05 0.19 -0.14 0.01 0.02 -0.07 -0.01 0.03 27 1 0.09 0.14 0.22 -0.23 0.07 0.05 -0.02 0.04 0.05 28 8 -0.07 0.01 -0.08 0.17 0.06 0.03 -0.01 0.02 -0.03 29 1 0.05 -0.01 -0.02 0.07 -0.06 -0.01 0.02 -0.04 -0.03 30 8 0.02 0.01 -0.07 0.01 0.01 -0.02 0.01 0.01 -0.03 31 6 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 32 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 33 6 0.00 0.00 0.02 -0.01 -0.01 0.01 0.00 0.00 0.01 34 1 -0.04 -0.01 -0.01 -0.04 -0.01 0.01 -0.01 0.00 0.00 35 1 -0.08 -0.02 0.02 -0.04 0.00 0.01 -0.03 0.00 0.01 36 1 0.05 0.02 -0.06 0.01 0.01 -0.02 0.02 0.02 -0.02 37 1 0.04 0.05 -0.17 -0.10 0.05 -0.11 -0.04 -0.09 0.06 38 1 -0.03 0.11 0.02 0.00 -0.01 0.06 -0.01 -0.10 0.05 39 1 0.04 0.15 0.00 -0.33 0.17 -0.23 -0.11 -0.08 -0.02 40 8 -0.01 0.00 -0.01 0.02 0.00 -0.02 -0.03 0.10 0.30 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.05 -0.09 42 8 0.00 0.00 0.00 0.00 0.00 0.01 0.06 -0.06 -0.14 43 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.12 -0.02 -0.07 44 1 0.01 0.00 0.00 0.02 0.00 0.00 -0.48 0.01 0.06 45 1 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.11 0.05 0.07 46 1 0.02 0.00 0.00 -0.01 0.00 -0.01 -0.07 0.02 0.10 47 1 0.12 -0.16 -0.03 0.02 0.02 -0.04 -0.20 0.15 0.07 48 1 0.04 0.01 -0.10 0.05 0.04 0.05 0.16 -0.39 -0.37 49 1 0.06 -0.03 0.11 -0.20 -0.12 0.11 -0.09 -0.03 -0.01 50 1 0.08 0.00 0.05 -0.28 -0.25 0.29 -0.01 0.01 0.01 55 56 57 A A A Frequencies -- 916.0286 927.3637 932.8581 Red. masses -- 3.0993 2.8856 1.7345 Frc consts -- 1.5323 1.4621 0.8893 IR Inten -- 4.7227 23.3624 12.5967 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.03 0.00 -0.05 0.02 0.00 -0.03 0.01 2 6 -0.01 -0.02 -0.02 0.00 0.01 0.02 0.00 0.00 0.01 3 6 0.03 -0.06 0.03 -0.03 0.07 0.02 0.01 -0.05 -0.07 4 6 -0.02 0.02 0.03 0.04 -0.03 -0.09 -0.03 0.09 0.06 5 6 0.00 0.01 -0.01 -0.02 0.00 0.01 0.03 -0.02 -0.02 6 6 0.03 0.00 -0.01 -0.03 -0.01 0.03 0.01 -0.01 0.00 7 6 0.01 0.03 -0.02 -0.02 -0.05 0.00 0.00 0.01 0.02 8 6 0.01 0.04 -0.02 -0.01 0.00 0.01 -0.01 -0.01 0.02 9 6 -0.01 -0.09 0.10 -0.01 0.07 -0.02 -0.02 0.02 -0.02 10 6 0.01 0.06 0.08 0.01 -0.01 -0.03 0.02 -0.02 -0.03 11 1 0.02 0.06 0.04 0.02 -0.04 -0.01 0.02 -0.01 -0.03 12 7 0.00 -0.02 -0.05 0.00 0.01 0.00 0.00 0.01 0.02 13 6 0.01 -0.04 -0.06 0.00 0.00 0.02 0.01 0.01 0.02 14 6 0.04 -0.05 0.08 -0.01 0.01 -0.03 -0.02 0.01 -0.04 15 1 -0.16 0.08 -0.11 0.03 -0.01 0.03 0.04 -0.03 0.02 16 1 0.18 0.15 0.18 -0.01 -0.05 -0.07 -0.06 -0.05 -0.07 17 1 0.14 0.11 -0.18 0.00 -0.02 0.03 -0.02 -0.04 0.07 18 1 -0.19 0.10 0.05 0.03 -0.02 0.02 0.07 -0.03 0.00 19 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.04 -0.01 0.02 -0.01 0.00 0.00 -0.02 0.01 -0.01 21 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 22 1 -0.07 0.02 0.01 0.00 0.00 0.00 0.02 0.00 0.00 23 6 -0.06 0.02 -0.10 -0.03 -0.01 0.01 0.00 0.00 0.02 24 6 -0.02 0.02 -0.04 -0.03 -0.07 -0.05 -0.01 -0.03 -0.01 25 6 0.10 -0.06 0.07 0.09 0.08 -0.02 0.03 0.05 -0.03 26 6 -0.09 0.07 -0.02 0.07 0.06 0.01 0.06 0.02 0.01 27 1 -0.30 0.15 0.03 0.08 0.00 -0.01 0.12 -0.03 -0.01 28 8 0.03 -0.01 0.01 -0.04 -0.07 0.01 -0.03 -0.04 0.01 29 1 0.13 -0.03 0.11 0.00 0.16 0.12 -0.03 0.07 0.02 30 8 0.12 -0.02 0.06 0.11 -0.06 0.15 0.03 -0.02 0.06 31 6 0.04 0.03 -0.06 0.02 0.04 -0.07 0.00 0.01 -0.02 32 8 -0.03 0.04 -0.09 -0.04 0.04 -0.11 -0.01 0.01 -0.03 33 6 -0.10 -0.04 0.06 -0.10 -0.02 0.03 -0.03 0.00 0.00 34 1 -0.12 -0.04 0.06 -0.02 -0.02 0.06 0.02 0.00 0.02 35 1 -0.12 -0.04 0.06 0.01 -0.03 0.03 0.03 -0.01 0.00 36 1 -0.13 -0.05 0.09 -0.21 -0.10 0.18 -0.08 -0.04 0.07 37 1 -0.11 -0.14 0.06 -0.04 0.03 -0.14 -0.02 0.01 -0.06 38 1 -0.20 -0.16 0.08 -0.04 0.22 -0.07 0.02 0.11 -0.04 39 1 0.10 -0.14 0.14 -0.08 0.12 -0.03 -0.09 0.05 -0.05 40 8 -0.04 -0.02 -0.03 0.04 0.00 0.00 0.01 0.03 0.07 41 6 -0.02 0.01 0.01 0.02 0.00 0.00 0.02 -0.01 -0.02 42 8 -0.01 0.01 0.02 0.01 0.00 -0.01 0.01 -0.01 -0.04 43 6 0.04 0.00 0.00 -0.03 0.00 0.01 -0.04 0.00 -0.01 44 1 0.04 0.00 0.00 0.02 0.00 -0.01 -0.11 0.00 0.01 45 1 0.05 0.01 0.01 -0.07 -0.01 -0.02 0.00 0.01 0.01 46 1 0.05 0.00 0.01 -0.05 -0.01 -0.02 -0.03 0.00 0.02 47 1 0.01 -0.19 -0.21 -0.10 0.44 0.37 0.17 -0.49 -0.48 48 1 -0.03 0.11 0.18 0.08 -0.35 -0.31 -0.19 0.41 0.34 49 1 0.06 -0.07 0.06 -0.06 0.03 -0.03 -0.02 0.03 -0.03 50 1 0.00 0.05 -0.22 -0.01 -0.04 0.13 -0.03 -0.04 0.08 58 59 60 A A A Frequencies -- 961.6929 966.8198 988.4201 Red. masses -- 3.3797 3.6992 2.2403 Frc consts -- 1.8416 2.0373 1.2895 IR Inten -- 10.9291 15.8047 1.1172 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 -0.04 -0.10 -0.07 0.08 -0.09 -0.06 2 6 -0.07 -0.02 -0.06 -0.03 0.06 0.03 -0.04 0.05 0.04 3 6 0.02 -0.06 0.09 0.03 -0.03 0.01 0.01 -0.02 0.00 4 6 0.02 0.03 -0.03 -0.01 -0.08 0.05 0.01 0.02 -0.02 5 6 0.01 0.02 -0.02 0.05 0.05 -0.01 -0.03 -0.01 0.00 6 6 -0.04 0.02 -0.01 0.15 0.06 -0.01 -0.06 -0.01 0.00 7 6 -0.04 0.06 -0.05 0.18 0.08 -0.04 -0.05 -0.05 -0.03 8 6 0.04 0.10 -0.07 0.03 -0.04 0.07 0.02 0.11 0.04 9 6 -0.12 -0.07 0.09 -0.12 -0.01 0.01 -0.05 0.06 0.03 10 6 0.06 0.07 -0.05 0.09 0.05 0.00 0.00 0.04 0.05 11 1 0.05 0.26 -0.29 0.04 0.12 0.02 -0.05 0.11 0.06 12 7 0.02 0.00 -0.08 -0.01 -0.01 0.05 -0.01 -0.01 0.05 13 6 -0.08 -0.06 0.06 0.04 0.00 -0.04 0.07 -0.07 -0.11 14 6 0.10 0.03 -0.01 -0.05 0.00 -0.02 -0.05 0.02 0.01 15 1 -0.04 0.06 0.19 -0.06 0.00 0.02 -0.27 0.11 0.15 16 1 0.31 -0.16 -0.21 -0.20 0.04 0.06 -0.11 0.02 0.03 17 1 -0.04 0.10 -0.09 0.11 -0.01 0.00 0.40 0.13 -0.18 18 1 -0.22 0.05 0.16 0.05 0.01 0.01 -0.13 0.13 0.15 19 6 -0.01 0.01 -0.03 0.00 0.00 0.02 -0.01 0.01 0.03 20 1 0.11 -0.05 0.06 -0.04 0.04 -0.04 -0.15 0.05 -0.06 21 1 0.05 -0.01 0.09 -0.07 0.03 -0.04 -0.03 -0.01 -0.08 22 1 -0.23 0.06 0.04 0.12 -0.02 -0.02 0.17 -0.07 -0.04 23 6 0.04 0.02 -0.03 0.02 0.00 0.01 -0.02 -0.06 -0.07 24 6 0.03 -0.02 -0.04 0.02 -0.02 -0.01 0.03 0.03 0.01 25 6 -0.01 0.01 -0.01 -0.01 0.03 -0.04 0.00 -0.02 0.00 26 6 0.18 0.05 0.07 -0.01 -0.02 0.04 0.02 -0.02 -0.04 27 1 0.11 -0.03 0.05 0.25 -0.01 0.03 -0.04 -0.08 -0.06 28 8 -0.05 -0.13 0.06 -0.10 0.01 -0.05 0.02 -0.01 0.02 29 1 -0.05 -0.03 -0.06 -0.06 0.02 -0.04 0.01 -0.05 -0.03 30 8 -0.05 0.01 -0.02 0.02 -0.01 0.02 -0.02 0.01 -0.01 31 6 -0.03 -0.01 0.02 0.00 0.00 -0.01 -0.01 0.00 0.01 32 8 0.01 -0.02 0.04 0.00 0.00 -0.01 0.00 -0.01 0.01 33 6 0.03 0.02 -0.03 -0.01 0.00 -0.01 0.01 0.00 -0.01 34 1 0.07 0.02 -0.02 0.02 0.00 0.01 0.02 0.00 0.00 35 1 0.08 0.02 -0.03 0.03 0.00 0.00 0.03 0.01 -0.01 36 1 0.02 0.00 -0.01 -0.05 -0.02 0.04 0.01 0.00 0.00 37 1 -0.02 -0.21 0.11 -0.04 -0.12 0.05 0.09 -0.12 0.16 38 1 0.07 -0.04 -0.05 0.14 0.04 -0.11 0.10 -0.06 -0.17 39 1 -0.16 -0.01 0.10 -0.31 0.03 -0.09 0.04 0.08 0.11 40 8 -0.01 0.00 -0.01 -0.12 -0.06 -0.08 0.03 0.01 0.01 41 6 -0.01 0.00 0.00 -0.10 0.01 -0.01 0.04 0.00 0.01 42 8 0.00 0.00 0.01 -0.05 0.03 0.08 0.02 -0.01 -0.02 43 6 0.01 0.00 0.00 0.12 -0.02 -0.03 -0.04 0.01 0.02 44 1 0.00 0.00 0.00 -0.06 0.01 0.03 0.09 0.00 -0.02 45 1 0.03 0.00 0.01 0.30 0.06 0.08 -0.13 -0.03 -0.04 46 1 0.01 0.00 0.01 0.22 0.03 0.09 -0.09 -0.01 -0.05 47 1 -0.13 0.08 -0.12 -0.06 0.02 0.13 0.00 0.03 -0.02 48 1 0.05 -0.08 0.06 0.16 0.12 0.04 -0.06 0.03 0.07 49 1 -0.04 -0.13 0.16 -0.26 0.08 -0.18 -0.14 0.18 -0.23 50 1 -0.10 -0.10 0.02 -0.12 -0.09 0.29 0.10 0.02 0.34 61 62 63 A A A Frequencies -- 994.2929 1005.7839 1006.9967 Red. masses -- 1.5684 2.5272 2.6210 Frc consts -- 0.9135 1.5062 1.5659 IR Inten -- 14.4934 9.5599 4.1692 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 -0.01 -0.08 -0.07 -0.05 0.07 0.04 2 6 0.00 0.01 0.02 0.01 0.03 0.07 0.02 -0.04 -0.03 3 6 0.00 0.00 -0.01 0.00 0.01 -0.05 -0.01 0.02 0.01 4 6 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 0.01 -0.01 5 6 0.00 0.00 0.01 -0.02 -0.02 0.01 0.00 0.00 0.00 6 6 0.02 -0.01 0.01 0.02 -0.03 0.02 0.03 0.00 0.02 7 6 0.01 -0.02 0.00 0.02 -0.03 0.04 0.02 -0.02 0.00 8 6 -0.02 0.00 0.01 0.01 -0.09 -0.05 -0.04 0.03 0.04 9 6 0.00 -0.01 -0.02 -0.03 0.05 0.01 0.04 -0.06 -0.05 10 6 0.02 0.01 0.00 0.00 0.07 0.05 0.03 -0.07 -0.06 11 1 0.01 0.01 0.01 0.00 0.01 0.14 0.04 -0.07 -0.07 12 7 0.00 0.00 0.01 -0.04 -0.03 -0.02 0.03 0.02 0.03 13 6 0.03 0.00 -0.02 -0.08 0.04 0.00 0.12 0.00 -0.02 14 6 -0.03 0.00 0.01 0.07 -0.02 0.02 -0.11 0.00 0.01 15 1 -0.05 0.01 -0.01 0.16 -0.04 -0.12 -0.14 0.02 -0.01 16 1 -0.06 0.03 0.04 0.12 0.03 0.05 -0.20 0.06 0.08 17 1 0.07 0.01 -0.01 -0.30 -0.04 0.00 0.24 -0.02 0.05 18 1 0.03 0.01 0.00 -0.02 -0.04 -0.12 0.14 0.00 0.03 19 6 -0.01 0.00 0.01 0.04 -0.02 -0.01 -0.05 0.02 0.02 20 1 -0.03 0.02 -0.02 0.15 -0.04 0.03 -0.15 0.06 -0.05 21 1 -0.03 0.01 -0.02 0.01 0.01 0.04 -0.07 0.02 -0.07 22 1 0.04 -0.01 -0.01 -0.03 0.03 0.03 0.09 -0.03 -0.03 23 6 0.02 0.08 -0.04 0.00 -0.02 0.03 -0.02 -0.04 0.06 24 6 -0.03 -0.05 0.02 0.04 0.02 -0.11 0.00 0.10 -0.03 25 6 0.04 -0.05 0.02 -0.06 -0.04 0.11 -0.01 -0.10 0.03 26 6 0.06 0.10 -0.05 0.05 0.11 -0.05 0.09 0.15 -0.08 27 1 0.03 0.12 -0.04 -0.01 0.22 -0.01 0.06 0.16 -0.08 28 8 -0.04 -0.05 0.02 -0.04 -0.03 0.01 -0.05 -0.07 0.03 29 1 0.12 0.03 0.13 -0.02 0.03 0.20 -0.01 -0.07 0.07 30 8 -0.04 0.01 -0.02 -0.01 0.03 -0.06 -0.01 0.03 -0.03 31 6 -0.01 -0.01 0.01 0.04 0.00 -0.01 0.00 -0.01 0.00 32 8 0.01 -0.01 0.02 0.01 0.01 -0.02 0.01 0.00 0.01 33 6 0.02 0.01 -0.01 0.03 -0.03 0.07 0.01 0.00 0.02 34 1 0.02 0.01 -0.02 -0.19 -0.04 -0.03 -0.04 -0.01 -0.02 35 1 0.01 0.01 -0.01 -0.29 -0.02 0.08 -0.08 0.00 0.02 36 1 0.03 0.01 -0.03 0.23 0.10 -0.22 0.07 0.03 -0.07 37 1 0.14 0.47 -0.37 -0.07 -0.28 0.11 -0.34 -0.33 0.21 38 1 -0.26 -0.49 0.41 0.00 0.15 -0.04 0.11 0.31 -0.18 39 1 -0.06 -0.07 -0.11 -0.07 0.10 0.02 -0.06 -0.06 -0.11 40 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 41 6 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 42 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 43 6 0.00 0.00 0.00 -0.02 0.01 0.02 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.08 0.00 -0.01 -0.02 0.00 0.00 45 1 0.00 0.00 0.00 -0.10 -0.03 -0.03 0.02 0.01 0.01 46 1 0.01 0.00 0.00 -0.05 -0.01 -0.04 0.02 0.00 0.01 47 1 0.02 0.01 0.01 0.11 -0.02 0.05 0.00 0.02 0.00 48 1 -0.03 0.00 0.00 -0.10 0.05 0.03 -0.01 -0.07 -0.05 49 1 -0.05 0.01 -0.03 -0.23 0.07 -0.16 0.16 -0.10 0.15 50 1 -0.02 -0.01 0.06 0.05 0.03 0.22 -0.13 -0.06 -0.24 64 65 66 A A A Frequencies -- 1020.2955 1034.7837 1043.8287 Red. masses -- 2.0789 2.0137 2.5762 Frc consts -- 1.2750 1.2704 1.6538 IR Inten -- 5.3451 50.8326 42.8952 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.04 -0.05 0.02 -0.01 -0.08 0.04 -0.04 2 6 0.01 0.01 0.02 0.03 -0.01 0.01 0.08 -0.03 0.06 3 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.03 0.05 -0.07 4 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 5 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.02 -0.02 0.03 6 6 0.01 -0.01 0.01 0.05 0.01 0.01 0.03 -0.03 0.04 7 6 0.01 -0.01 0.01 0.08 0.03 0.01 0.04 -0.07 0.08 8 6 -0.01 -0.03 -0.05 0.02 0.00 0.02 -0.05 0.05 0.10 9 6 0.01 0.01 -0.03 -0.03 -0.03 0.01 -0.05 0.05 0.06 10 6 0.00 0.02 0.06 0.03 0.00 -0.01 0.05 -0.01 0.06 11 1 -0.01 -0.02 0.13 0.03 -0.01 0.00 0.10 -0.24 0.22 12 7 -0.01 -0.02 -0.01 0.01 0.00 -0.01 0.04 0.00 -0.06 13 6 0.00 0.03 -0.02 0.00 -0.01 0.01 -0.02 -0.08 0.05 14 6 0.01 -0.03 0.05 0.00 0.01 -0.02 0.04 0.05 -0.09 15 1 0.03 -0.01 -0.13 0.00 0.00 0.05 0.04 0.01 0.19 16 1 0.06 0.09 0.12 -0.02 -0.03 -0.04 0.08 -0.21 -0.30 17 1 -0.12 -0.02 -0.01 0.03 0.00 0.01 0.13 0.05 -0.02 18 1 0.02 -0.01 -0.10 0.00 0.00 0.04 -0.06 0.01 0.20 19 6 0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.03 0.02 -0.05 20 1 0.07 -0.01 0.01 0.01 0.00 0.01 0.14 -0.07 0.09 21 1 -0.02 0.02 0.01 -0.01 0.01 0.02 0.07 -0.02 0.11 22 1 -0.01 0.02 0.01 -0.05 0.02 0.01 -0.31 0.08 0.04 23 6 -0.03 -0.02 0.02 0.01 0.01 -0.01 -0.03 -0.03 -0.09 24 6 0.00 0.03 -0.04 0.00 0.00 0.02 0.03 0.02 0.00 25 6 0.13 -0.02 -0.04 -0.01 0.00 -0.02 0.03 -0.04 0.01 26 6 -0.02 0.09 0.05 -0.03 -0.01 0.01 -0.02 0.00 -0.06 27 1 -0.15 0.15 0.08 0.09 0.00 0.01 0.16 0.02 -0.06 28 8 -0.01 -0.02 -0.01 -0.03 0.03 -0.03 -0.03 0.05 -0.04 29 1 0.22 0.01 -0.02 -0.02 -0.02 -0.04 0.08 -0.02 0.03 30 8 -0.03 -0.01 -0.01 0.02 0.00 0.01 0.00 0.01 -0.01 31 6 -0.10 -0.02 0.04 -0.01 0.00 0.00 -0.02 -0.01 0.01 32 8 0.01 -0.04 0.09 0.00 0.00 0.00 0.00 -0.01 0.02 33 6 -0.01 0.06 -0.13 -0.01 0.00 -0.01 -0.01 0.01 -0.03 34 1 0.36 0.08 0.00 0.02 0.00 0.01 0.08 0.02 0.00 35 1 0.47 0.04 -0.13 0.04 0.01 -0.01 0.10 0.00 -0.02 36 1 -0.31 -0.15 0.29 -0.04 -0.02 0.04 -0.08 -0.04 0.07 37 1 -0.24 -0.14 0.01 -0.01 0.02 0.00 0.12 -0.06 0.11 38 1 0.04 0.15 -0.10 0.04 -0.06 -0.01 0.01 -0.13 -0.09 39 1 0.06 0.00 0.01 -0.09 -0.02 -0.03 -0.17 0.10 0.02 40 8 0.00 0.00 0.00 -0.10 -0.01 -0.02 0.05 0.01 0.01 41 6 0.01 0.00 0.00 0.10 0.01 0.03 -0.02 0.00 -0.01 42 8 0.00 0.00 0.00 0.05 -0.03 -0.07 -0.01 0.01 0.02 43 6 0.00 0.00 0.01 -0.05 0.07 0.14 0.01 -0.02 -0.03 44 1 0.03 0.00 0.00 0.59 -0.01 -0.07 -0.15 0.01 0.01 45 1 -0.03 -0.01 -0.01 -0.54 -0.16 -0.17 0.11 0.05 0.04 46 1 -0.01 0.00 -0.01 -0.29 -0.06 -0.24 0.10 0.02 0.06 47 1 0.01 0.00 0.01 0.06 -0.03 0.04 0.22 -0.05 0.14 48 1 -0.04 0.00 0.01 0.01 -0.02 0.00 -0.18 -0.04 -0.06 49 1 -0.05 0.04 -0.07 -0.02 -0.07 0.04 0.02 -0.06 0.02 50 1 0.06 0.04 0.04 -0.10 -0.04 -0.08 -0.10 0.00 -0.16 67 68 69 A A A Frequencies -- 1069.5712 1073.7894 1075.0718 Red. masses -- 2.8971 2.4873 1.9440 Frc consts -- 1.9527 1.6897 1.3238 IR Inten -- 55.2113 42.1404 43.7551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.05 -0.04 -0.02 0.03 0.02 0.00 -0.01 2 6 -0.01 -0.02 0.01 0.01 -0.02 0.01 -0.01 0.01 -0.01 3 6 -0.01 0.02 -0.03 -0.01 0.02 -0.02 0.01 -0.01 0.01 4 6 0.02 0.01 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 5 6 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 6 6 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 7 6 -0.01 -0.01 0.03 0.01 0.00 0.03 -0.01 0.00 -0.02 8 6 0.07 -0.04 0.03 0.07 -0.04 -0.01 -0.03 0.02 0.00 9 6 0.04 -0.03 0.06 0.01 -0.03 0.04 0.00 0.01 -0.02 10 6 -0.01 0.02 -0.16 0.01 0.01 -0.11 -0.01 0.00 0.05 11 1 0.02 0.10 -0.31 0.03 0.05 -0.20 -0.02 0.00 0.07 12 7 -0.04 0.03 0.05 -0.01 0.02 0.04 0.00 -0.01 -0.02 13 6 -0.06 0.00 -0.02 -0.05 -0.02 -0.02 0.02 0.01 0.01 14 6 0.04 0.02 -0.02 0.03 0.04 0.00 -0.01 -0.02 0.00 15 1 0.08 -0.01 0.05 0.03 0.02 0.13 -0.01 -0.01 -0.06 16 1 -0.04 -0.03 -0.04 -0.06 -0.05 -0.04 0.03 0.02 0.02 17 1 -0.04 0.02 -0.02 0.01 0.06 -0.08 -0.01 -0.02 0.03 18 1 -0.08 0.02 0.02 -0.09 0.04 0.08 0.04 -0.01 -0.04 19 6 0.05 0.00 0.06 0.02 0.01 0.05 -0.01 -0.01 -0.02 20 1 -0.23 0.07 -0.08 -0.23 0.06 -0.07 0.10 -0.02 0.03 21 1 0.03 -0.04 -0.12 0.03 -0.04 -0.10 -0.02 0.02 0.04 22 1 0.29 -0.12 -0.04 0.21 -0.10 -0.04 -0.08 0.04 0.02 23 6 -0.01 0.02 -0.02 -0.03 0.01 -0.03 0.02 0.00 0.02 24 6 0.00 0.01 -0.02 0.00 0.00 -0.05 0.00 0.00 0.03 25 6 -0.14 -0.03 0.13 0.17 0.05 0.01 -0.10 -0.03 0.00 26 6 -0.03 -0.01 -0.07 -0.06 -0.02 0.01 0.03 0.01 0.00 27 1 -0.08 0.05 -0.05 -0.19 0.01 0.03 0.09 0.00 -0.01 28 8 0.01 0.02 0.01 0.00 0.03 -0.03 0.00 -0.01 0.01 29 1 0.01 0.01 0.14 0.23 0.12 0.11 -0.13 -0.07 -0.06 30 8 0.16 0.03 -0.07 -0.13 -0.03 0.01 0.07 0.01 -0.01 31 6 -0.03 -0.02 0.00 0.00 0.04 0.03 0.00 0.01 0.00 32 8 0.00 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 33 6 -0.08 0.05 -0.07 0.05 -0.05 0.01 -0.03 0.00 -0.02 34 1 0.29 0.06 -0.02 -0.20 -0.04 0.09 0.04 0.01 0.02 35 1 0.24 -0.06 -0.03 0.00 0.10 -0.05 0.07 0.00 -0.02 36 1 -0.34 -0.19 0.26 0.17 0.15 -0.09 -0.09 -0.04 0.08 37 1 0.15 -0.05 0.09 -0.11 -0.12 0.01 0.06 0.06 0.00 38 1 -0.15 0.01 0.11 -0.14 0.10 0.03 0.07 -0.05 -0.01 39 1 -0.04 0.04 0.05 -0.04 0.04 0.06 0.03 -0.03 -0.03 40 8 0.01 0.00 0.00 0.01 -0.01 0.01 0.00 -0.02 0.01 41 6 0.00 -0.01 0.01 0.00 0.10 -0.05 0.00 0.16 -0.07 42 8 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.03 0.01 43 6 0.00 0.01 -0.01 -0.01 -0.08 0.04 -0.01 -0.14 0.06 44 1 -0.02 -0.02 0.02 -0.08 0.16 -0.10 -0.12 0.26 -0.17 45 1 0.06 -0.01 0.01 -0.30 0.13 -0.01 -0.49 0.21 -0.02 46 1 -0.03 0.00 0.02 0.38 0.05 -0.04 0.62 0.08 -0.06 47 1 0.12 -0.01 0.06 0.12 -0.02 0.06 -0.06 0.02 -0.03 48 1 -0.03 0.01 -0.03 -0.05 -0.01 -0.02 0.02 0.00 0.01 49 1 -0.07 -0.06 0.06 -0.04 -0.05 0.05 0.01 0.02 -0.02 50 1 -0.09 -0.09 0.05 -0.10 -0.07 0.00 0.05 0.03 0.01 70 71 72 A A A Frequencies -- 1077.4630 1079.7455 1088.8366 Red. masses -- 2.5343 1.7967 2.3507 Frc consts -- 1.7334 1.2341 1.6420 IR Inten -- 15.6519 24.1619 14.3745 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.02 0.00 -0.01 0.00 0.00 0.06 -0.02 2 6 -0.01 0.00 -0.06 0.00 0.00 0.01 0.03 -0.01 -0.02 3 6 0.02 -0.01 0.04 0.00 0.00 -0.01 0.00 0.00 0.01 4 6 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.03 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 7 6 0.00 0.02 -0.04 0.00 -0.01 0.00 -0.01 0.00 0.00 8 6 -0.06 0.01 0.03 0.00 0.00 0.01 -0.02 0.05 0.04 9 6 -0.08 0.15 0.10 0.01 -0.02 -0.02 -0.07 0.04 -0.04 10 6 0.00 -0.10 0.00 0.00 0.02 0.01 0.07 -0.12 0.04 11 1 0.11 -0.29 0.01 -0.02 0.04 0.01 0.09 -0.25 0.17 12 7 -0.04 0.02 -0.01 0.00 0.00 0.00 -0.03 0.02 0.08 13 6 0.04 0.06 0.03 0.00 0.00 0.00 -0.13 0.02 -0.12 14 6 -0.05 -0.07 -0.02 0.00 0.00 0.00 0.14 -0.03 -0.01 15 1 0.00 -0.06 -0.22 0.01 0.00 0.01 0.10 0.00 -0.07 16 1 -0.05 0.11 0.11 0.02 -0.01 -0.01 0.26 -0.01 -0.03 17 1 -0.03 -0.16 0.23 0.00 0.01 -0.01 -0.14 0.06 -0.17 18 1 0.15 -0.07 -0.18 0.00 0.00 0.01 -0.28 0.08 -0.15 19 6 0.03 -0.02 0.01 0.00 0.00 -0.01 0.02 0.01 0.09 20 1 0.06 0.00 -0.01 0.02 -0.01 0.01 -0.27 0.09 -0.09 21 1 -0.04 0.03 -0.01 0.00 0.00 0.01 -0.04 -0.01 -0.15 22 1 0.08 0.01 0.00 -0.03 0.01 0.00 0.39 -0.13 -0.05 23 6 -0.04 -0.02 -0.09 0.01 0.00 0.02 0.02 -0.01 0.00 24 6 0.04 -0.03 -0.09 0.00 0.01 0.02 0.00 0.00 0.04 25 6 0.04 0.04 0.11 -0.05 -0.02 0.00 -0.02 -0.03 -0.06 26 6 0.04 -0.06 -0.04 0.01 0.02 0.00 0.01 0.05 0.03 27 1 0.04 -0.07 -0.04 0.03 0.02 -0.01 0.06 0.03 0.02 28 8 0.01 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 29 1 0.16 0.10 0.17 -0.07 -0.04 -0.02 -0.10 -0.08 -0.11 30 8 -0.02 0.00 -0.03 0.04 -0.01 -0.02 0.00 0.00 0.01 31 6 -0.02 0.03 0.02 -0.01 0.17 0.07 0.01 0.00 0.00 32 8 0.01 -0.02 0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 33 6 0.01 -0.02 -0.03 0.00 -0.14 -0.07 0.00 -0.01 0.01 34 1 -0.05 -0.01 0.07 -0.46 -0.10 0.43 -0.03 -0.01 0.01 35 1 0.11 0.07 -0.06 0.40 0.37 -0.28 -0.02 0.00 0.00 36 1 0.00 0.05 0.03 0.02 0.31 0.15 0.02 0.01 -0.01 37 1 0.28 -0.14 0.09 -0.01 0.03 0.00 -0.06 0.07 -0.05 38 1 -0.17 -0.02 0.02 0.03 -0.01 0.00 0.18 -0.14 -0.09 39 1 -0.14 0.27 0.15 0.02 -0.04 -0.03 -0.18 0.05 -0.12 40 8 -0.04 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 41 6 0.01 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 42 8 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 43 6 0.00 0.01 0.02 0.00 0.02 -0.01 0.00 0.00 0.00 44 1 0.07 0.00 -0.01 -0.01 -0.04 0.03 -0.02 0.00 0.00 45 1 -0.05 -0.02 -0.02 0.09 -0.03 0.01 0.01 0.00 0.00 46 1 -0.02 0.00 -0.03 -0.08 -0.01 0.02 0.00 0.00 0.01 47 1 -0.20 0.02 -0.11 0.02 0.00 0.01 -0.05 0.00 -0.04 48 1 0.17 0.03 -0.01 -0.01 0.00 0.00 -0.01 -0.04 0.00 49 1 0.26 0.08 0.01 -0.04 0.00 -0.01 0.23 0.06 -0.01 50 1 -0.05 -0.04 -0.08 0.02 0.01 0.02 -0.09 -0.04 -0.12 73 74 75 A A A Frequencies -- 1105.1663 1112.9086 1136.3102 Red. masses -- 3.0238 2.3136 2.3473 Frc consts -- 2.1760 1.6884 1.7857 IR Inten -- 52.3720 18.7648 2.6337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.01 0.06 -0.02 0.01 0.02 0.01 0.02 2 6 -0.03 0.00 0.02 -0.04 0.03 -0.03 -0.02 -0.02 -0.02 3 6 -0.01 0.01 -0.01 0.04 0.00 0.01 0.00 0.01 -0.01 4 6 0.02 0.01 -0.01 -0.04 -0.04 0.03 0.01 0.00 0.01 5 6 0.00 0.00 0.01 0.05 0.04 -0.03 0.00 0.00 0.00 6 6 0.01 0.00 0.02 0.00 0.05 -0.04 -0.04 0.02 -0.04 7 6 0.01 -0.04 -0.02 -0.03 0.00 -0.02 -0.03 0.00 0.01 8 6 -0.04 0.13 0.16 -0.01 -0.02 0.19 0.22 -0.10 0.02 9 6 0.08 -0.03 0.06 0.07 -0.01 -0.07 -0.08 0.05 0.02 10 6 -0.02 0.07 -0.09 -0.05 0.00 0.03 -0.02 -0.04 -0.01 11 1 -0.01 0.21 -0.29 -0.07 0.01 0.06 0.06 -0.18 0.01 12 7 -0.12 0.04 -0.02 0.00 0.00 0.00 -0.04 0.03 0.00 13 6 -0.01 0.08 0.05 -0.07 -0.05 0.01 0.00 -0.01 0.05 14 6 0.03 -0.12 -0.06 0.07 0.04 -0.08 -0.02 0.03 -0.02 15 1 0.04 -0.09 -0.29 0.18 -0.04 0.10 -0.05 0.02 0.13 16 1 0.23 0.06 0.00 -0.02 -0.11 -0.16 -0.32 0.06 0.10 17 1 -0.03 -0.17 0.33 0.06 0.07 -0.06 0.17 -0.08 0.20 18 1 0.05 -0.06 -0.27 -0.09 0.01 0.15 0.02 -0.02 0.05 19 6 0.10 -0.07 -0.01 0.02 0.03 -0.03 0.04 -0.01 -0.03 20 1 0.27 -0.02 -0.01 -0.02 -0.06 0.06 0.14 -0.06 0.05 21 1 -0.08 0.07 0.02 0.19 -0.09 0.06 0.07 -0.01 0.08 22 1 0.12 0.05 0.03 -0.17 -0.01 0.01 -0.13 0.04 0.02 23 6 -0.02 -0.04 -0.07 -0.03 -0.03 0.03 0.02 0.00 -0.03 24 6 -0.01 0.05 0.09 -0.01 0.04 -0.02 0.01 0.00 0.03 25 6 0.05 -0.07 -0.10 0.04 -0.02 0.05 -0.03 -0.04 -0.08 26 6 -0.03 0.06 -0.01 -0.04 0.02 -0.06 -0.06 0.12 0.01 27 1 0.08 -0.03 -0.05 -0.04 -0.08 -0.09 -0.45 0.13 0.03 28 8 -0.01 0.00 0.00 0.02 -0.04 0.04 0.02 -0.03 0.02 29 1 -0.02 -0.13 -0.17 0.18 0.10 0.19 -0.09 -0.05 -0.07 30 8 -0.04 0.00 0.03 -0.01 0.00 -0.01 0.01 0.00 0.01 31 6 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 32 8 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 33 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 34 1 -0.02 -0.01 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 35 1 -0.05 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 36 1 0.05 0.01 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 37 1 0.00 0.04 0.10 -0.14 0.01 -0.04 -0.10 0.02 -0.03 38 1 0.11 -0.12 -0.15 -0.12 0.14 0.04 0.30 -0.31 -0.16 39 1 0.19 -0.07 0.11 -0.09 -0.20 -0.33 -0.19 0.18 0.04 40 8 0.00 0.00 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 45 1 0.01 0.00 0.00 -0.04 -0.01 -0.01 0.00 0.01 0.00 46 1 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 0.00 0.01 47 1 0.09 0.00 0.05 -0.31 0.03 -0.14 0.04 -0.02 0.03 48 1 -0.03 -0.01 -0.01 0.37 0.19 -0.05 0.06 0.04 -0.03 49 1 -0.14 -0.03 0.00 -0.01 0.06 -0.04 0.15 0.07 -0.01 50 1 -0.04 -0.05 0.11 0.18 0.09 0.06 0.05 0.02 -0.03 76 77 78 A A A Frequencies -- 1151.5732 1168.7357 1183.8178 Red. masses -- 1.5244 1.6726 1.8728 Frc consts -- 1.1911 1.3461 1.5463 IR Inten -- 10.9813 3.7900 23.6813 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 -0.04 -0.01 0.00 0.02 -0.01 0.03 2 6 -0.01 -0.01 -0.01 0.06 0.01 0.03 -0.09 -0.03 0.01 3 6 -0.01 -0.01 0.01 0.06 0.04 -0.02 -0.07 0.00 -0.04 4 6 0.02 0.01 -0.01 -0.08 -0.04 0.01 0.07 0.00 0.03 5 6 -0.02 -0.01 0.01 0.01 0.02 -0.02 0.09 0.03 -0.01 6 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.07 -0.06 7 6 0.01 0.02 -0.01 -0.03 -0.06 0.07 -0.02 0.01 -0.02 8 6 0.06 0.03 0.02 -0.05 -0.05 -0.05 -0.02 -0.02 0.03 9 6 -0.03 -0.03 -0.07 0.03 0.01 0.04 0.03 0.01 0.04 10 6 0.01 -0.03 0.03 -0.01 0.03 -0.03 -0.02 0.01 -0.01 11 1 -0.08 0.09 0.09 0.00 -0.05 0.04 -0.02 -0.09 0.13 12 7 -0.03 0.07 0.00 0.02 0.05 -0.02 0.10 -0.01 -0.02 13 6 -0.01 0.00 0.00 0.01 -0.04 0.01 -0.01 0.00 0.01 14 6 0.02 0.01 0.00 -0.01 0.04 0.02 -0.02 0.00 -0.02 15 1 -0.16 0.08 0.16 0.01 0.02 0.09 0.10 -0.05 -0.08 16 1 0.03 -0.02 -0.03 0.05 -0.08 -0.09 0.06 -0.04 -0.07 17 1 0.21 -0.03 0.13 0.02 0.06 -0.10 -0.24 0.07 -0.17 18 1 -0.18 0.06 -0.11 -0.08 0.04 0.06 0.05 -0.02 0.05 19 6 0.00 -0.11 -0.02 -0.02 -0.08 0.03 -0.08 -0.04 0.03 20 1 0.49 0.03 -0.04 0.22 0.09 -0.08 0.05 0.09 -0.07 21 1 -0.43 0.26 0.04 -0.37 0.20 -0.06 -0.31 0.14 -0.07 22 1 0.19 0.17 0.05 0.28 0.08 0.02 0.21 0.04 0.00 23 6 0.00 0.01 0.05 0.00 0.00 -0.02 -0.01 0.00 -0.02 24 6 -0.01 0.00 -0.04 0.00 0.00 0.02 0.01 0.00 0.02 25 6 0.00 0.03 0.06 0.00 -0.01 -0.03 0.01 -0.01 -0.02 26 6 0.00 -0.05 -0.01 0.01 0.03 0.01 0.01 0.02 0.00 27 1 0.00 -0.07 -0.02 -0.06 0.08 0.03 -0.13 -0.06 -0.02 28 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.02 -0.03 0.03 29 1 0.10 0.12 0.16 -0.09 -0.09 -0.12 -0.02 -0.07 -0.09 30 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 32 8 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 35 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 36 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.01 -0.02 37 1 -0.12 0.00 -0.08 0.09 0.00 0.06 0.12 -0.02 0.08 38 1 -0.06 0.08 0.07 0.01 -0.01 -0.02 -0.05 0.03 0.00 39 1 -0.08 -0.15 -0.19 0.10 0.10 0.16 -0.15 0.09 -0.02 40 8 0.01 0.00 0.00 -0.01 0.00 0.00 -0.06 -0.01 -0.02 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 42 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 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 -0.01 0.00 0.00 46 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 47 1 0.10 -0.01 0.05 -0.39 0.04 -0.20 0.41 -0.08 0.26 48 1 -0.13 -0.08 0.03 0.43 0.24 -0.09 -0.17 -0.04 -0.02 49 1 0.10 0.05 -0.02 -0.10 -0.06 0.03 0.01 0.00 0.02 50 1 -0.03 -0.01 -0.02 -0.04 -0.02 0.00 0.39 0.25 -0.08 79 80 81 A A A Frequencies -- 1195.6060 1204.5284 1220.1544 Red. masses -- 1.9574 2.0858 1.7565 Frc consts -- 1.6486 1.7831 1.5407 IR Inten -- 52.4168 128.7495 46.5700 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.00 -0.03 0.03 -0.03 -0.01 -0.01 2 6 0.02 0.00 -0.02 -0.05 0.02 0.00 0.04 0.01 0.07 3 6 0.02 0.00 0.01 0.05 -0.02 0.04 0.02 0.03 -0.03 4 6 -0.02 0.00 -0.01 -0.01 0.05 -0.06 -0.03 -0.03 0.02 5 6 -0.04 -0.01 0.00 -0.12 -0.06 0.03 0.01 0.02 -0.02 6 6 -0.02 -0.01 0.01 0.01 -0.09 0.08 -0.04 0.04 -0.05 7 6 0.01 -0.02 0.01 0.03 0.08 -0.08 -0.02 -0.06 0.05 8 6 0.11 0.03 0.08 0.05 0.00 0.02 0.06 0.09 -0.02 9 6 -0.05 0.03 -0.01 0.02 -0.03 0.04 -0.02 -0.05 -0.01 10 6 -0.01 -0.01 0.01 -0.02 0.01 -0.02 0.03 0.00 -0.01 11 1 -0.24 0.43 -0.05 0.07 -0.26 0.11 0.08 -0.15 0.04 12 7 0.16 -0.07 0.02 0.04 -0.01 -0.02 -0.01 -0.04 -0.01 13 6 -0.03 0.05 0.00 0.00 0.02 0.02 0.04 0.07 0.01 14 6 -0.01 -0.05 -0.06 -0.02 -0.02 -0.02 -0.03 -0.04 0.00 15 1 0.08 -0.08 -0.16 -0.02 -0.01 -0.03 -0.32 0.10 0.06 16 1 -0.02 0.04 0.01 0.01 0.01 -0.01 0.29 -0.06 -0.11 17 1 -0.35 0.02 -0.12 -0.13 0.00 -0.02 -0.06 -0.08 0.14 18 1 0.14 -0.06 -0.02 0.06 -0.02 -0.01 0.00 0.00 -0.24 19 6 -0.11 0.00 0.00 -0.03 0.00 0.02 0.00 0.03 0.01 20 1 -0.02 0.06 -0.04 -0.03 0.04 -0.03 -0.15 0.00 0.01 21 1 -0.20 0.09 -0.02 -0.09 0.03 -0.04 0.08 -0.05 -0.03 22 1 -0.01 0.06 0.01 0.10 -0.01 -0.01 -0.01 -0.06 -0.02 23 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 0.01 24 6 0.00 0.01 -0.02 0.00 0.01 0.01 -0.01 0.00 -0.02 25 6 -0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.02 0.02 0.04 26 6 -0.03 0.00 -0.01 -0.03 0.01 -0.01 0.02 -0.05 0.01 27 1 0.01 -0.05 -0.04 0.16 0.08 0.00 -0.18 -0.19 -0.03 28 8 0.00 0.01 -0.01 -0.01 0.03 -0.03 0.00 0.00 0.00 29 1 0.12 0.13 0.19 0.00 0.01 0.02 0.10 0.11 0.13 30 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 31 6 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 32 8 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 -0.01 0.00 0.00 0.01 0.00 0.00 34 1 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 -0.01 35 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 36 1 0.00 0.00 0.00 -0.04 -0.01 0.03 0.02 0.00 -0.02 37 1 -0.17 0.00 -0.08 0.02 -0.02 0.04 -0.25 0.01 -0.12 38 1 0.16 -0.19 -0.08 0.00 -0.01 -0.01 0.13 -0.12 -0.05 39 1 0.24 0.04 0.22 -0.39 0.08 -0.18 -0.16 0.01 -0.06 40 8 0.03 0.00 0.01 0.08 0.02 0.02 -0.02 -0.01 -0.02 41 6 0.00 0.00 0.00 -0.04 -0.02 -0.04 0.06 0.02 0.05 42 8 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 -0.01 43 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.02 44 1 -0.01 0.00 0.00 0.09 0.00 -0.02 -0.14 0.00 0.02 45 1 0.00 0.00 0.00 0.00 -0.03 -0.01 0.01 0.04 0.01 46 1 0.00 0.00 0.00 0.01 0.00 -0.04 -0.02 0.00 0.05 47 1 -0.11 0.02 -0.07 -0.21 0.10 -0.19 -0.03 -0.02 0.03 48 1 0.08 0.03 0.00 0.15 0.04 0.03 0.18 0.13 -0.06 49 1 0.07 0.03 -0.01 -0.17 -0.10 0.07 -0.30 -0.20 0.09 50 1 -0.26 -0.18 0.06 0.50 0.33 -0.11 0.24 0.19 -0.09 82 83 84 A A A Frequencies -- 1224.6663 1236.1564 1249.5116 Red. masses -- 1.2558 2.7108 1.9949 Frc consts -- 1.1097 2.4406 1.8351 IR Inten -- 12.2089 245.6339 46.6316 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 0.02 -0.03 2 6 0.05 0.00 0.01 0.08 0.09 -0.04 0.13 0.11 -0.04 3 6 0.02 0.01 0.00 0.02 -0.04 0.05 -0.01 -0.03 0.02 4 6 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.05 5 6 -0.02 0.00 0.00 -0.01 -0.03 0.02 0.05 0.02 0.00 6 6 -0.02 0.01 -0.01 -0.03 -0.04 0.02 -0.06 0.02 -0.03 7 6 0.00 -0.01 0.01 0.03 0.06 -0.06 0.00 0.00 -0.01 8 6 0.05 0.04 0.02 -0.01 -0.04 0.02 0.02 -0.02 0.03 9 6 -0.01 -0.02 -0.01 0.02 0.02 0.02 0.00 0.02 0.00 10 6 0.00 -0.01 0.00 -0.03 -0.01 -0.01 -0.04 -0.01 0.02 11 1 -0.13 0.14 0.09 0.03 -0.12 -0.01 0.08 -0.14 -0.09 12 7 0.03 -0.03 0.03 0.01 0.03 -0.02 0.00 0.01 -0.06 13 6 -0.01 0.04 -0.01 -0.01 -0.04 0.02 0.02 0.00 0.04 14 6 0.01 -0.03 -0.01 0.00 0.01 -0.01 -0.02 0.00 -0.01 15 1 -0.09 0.02 -0.01 0.18 -0.07 -0.06 -0.04 0.00 0.03 16 1 -0.01 0.04 0.04 -0.15 0.04 0.06 0.09 -0.04 -0.07 17 1 -0.04 -0.03 0.06 -0.02 0.05 -0.08 -0.07 0.02 -0.03 18 1 0.01 -0.01 -0.09 0.05 -0.02 0.15 0.03 -0.01 0.00 19 6 -0.02 0.01 -0.02 0.00 -0.02 0.01 0.00 0.00 0.04 20 1 0.01 -0.02 0.03 0.03 0.03 -0.03 -0.08 0.06 -0.06 21 1 0.01 0.00 0.04 -0.07 0.03 -0.02 -0.04 0.00 -0.09 22 1 -0.10 0.03 0.01 0.08 0.01 0.00 0.14 -0.05 -0.01 23 6 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.00 24 6 0.02 -0.02 0.01 0.00 0.01 0.01 0.00 0.00 0.00 25 6 0.02 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 26 6 0.02 0.01 -0.01 -0.02 0.01 0.00 0.01 0.01 0.00 27 1 -0.34 0.06 0.03 0.09 0.01 -0.01 -0.22 -0.06 -0.02 28 8 -0.01 0.00 -0.01 0.01 0.01 0.00 0.01 -0.01 0.01 29 1 -0.14 -0.19 -0.26 0.06 0.01 0.01 0.01 0.00 0.00 30 8 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 31 6 0.02 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.01 -0.02 0.00 -0.03 0.01 0.00 0.00 35 1 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 36 1 -0.03 -0.01 0.03 0.03 0.00 -0.03 0.01 0.02 -0.01 37 1 0.47 -0.05 0.22 0.00 0.00 0.01 0.02 0.01 0.00 38 1 -0.34 0.32 0.18 0.02 -0.03 -0.03 0.02 -0.01 -0.02 39 1 -0.24 -0.05 -0.20 -0.05 -0.01 -0.05 -0.03 -0.11 -0.12 40 8 0.01 0.00 0.00 -0.05 -0.03 -0.07 0.01 0.01 0.03 41 6 0.02 0.01 0.02 0.22 0.08 0.18 -0.11 -0.04 -0.09 42 8 0.00 0.00 0.00 -0.04 -0.01 -0.02 0.02 0.00 0.01 43 6 -0.01 0.00 -0.01 -0.05 -0.04 -0.08 0.03 0.02 0.04 44 1 -0.05 0.00 0.01 -0.50 0.00 0.07 0.25 0.00 -0.04 45 1 0.00 0.02 0.01 0.02 0.15 0.04 0.00 -0.07 -0.02 46 1 -0.01 0.00 0.02 -0.08 -0.01 0.19 0.05 0.01 -0.10 47 1 -0.05 0.00 -0.02 -0.19 0.06 -0.12 -0.18 0.00 -0.07 48 1 0.01 0.00 0.00 -0.37 -0.25 0.14 -0.49 -0.28 0.13 49 1 0.03 0.02 -0.02 -0.25 -0.15 0.08 -0.40 -0.24 0.12 50 1 -0.10 -0.07 0.02 -0.04 -0.03 0.03 -0.14 -0.08 0.06 85 86 87 A A A Frequencies -- 1257.9136 1269.9111 1275.0026 Red. masses -- 1.5407 2.9163 1.5792 Frc consts -- 1.4363 2.7709 1.5125 IR Inten -- 12.1560 411.9863 34.6000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.03 0.03 -0.02 0.05 0.05 -0.03 2 6 0.02 0.03 0.03 -0.03 0.01 -0.01 -0.07 0.00 0.00 3 6 0.00 0.00 -0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.01 4 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 5 6 0.02 0.01 0.00 -0.02 0.02 -0.04 -0.04 0.01 -0.03 6 6 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.03 -0.01 0.01 7 6 0.00 -0.02 0.00 0.01 0.00 0.01 0.01 -0.01 0.02 8 6 -0.04 0.05 -0.01 -0.01 -0.02 0.03 0.02 -0.06 0.01 9 6 -0.01 -0.01 -0.01 -0.03 0.03 -0.02 -0.07 0.05 -0.04 10 6 0.03 -0.07 -0.05 0.00 -0.03 0.04 0.01 -0.07 0.05 11 1 -0.05 0.07 -0.04 0.07 0.01 -0.18 0.11 0.07 -0.37 12 7 0.03 0.01 0.10 0.00 0.00 -0.04 0.02 -0.01 -0.03 13 6 -0.06 -0.01 -0.06 0.01 0.00 0.02 0.00 0.01 0.02 14 6 0.06 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 -0.01 15 1 0.26 -0.08 -0.11 -0.02 0.01 0.04 -0.09 0.05 0.12 16 1 -0.37 0.17 0.25 0.03 -0.03 -0.04 0.02 -0.04 -0.06 17 1 0.22 -0.05 0.12 0.01 0.01 0.01 0.12 -0.05 0.14 18 1 -0.08 0.01 0.03 -0.02 0.00 -0.03 -0.17 0.04 -0.20 19 6 -0.02 -0.01 -0.06 0.00 0.00 0.02 -0.01 0.01 0.02 20 1 0.16 -0.08 0.08 -0.06 0.03 -0.03 -0.08 0.03 -0.02 21 1 -0.01 0.03 0.14 -0.01 -0.01 -0.05 -0.01 -0.01 -0.05 22 1 -0.18 0.10 0.02 0.07 -0.03 -0.01 0.07 -0.03 -0.01 23 6 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.02 24 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 0.02 0.00 0.00 25 6 0.00 0.01 0.02 0.04 0.01 0.03 0.00 -0.02 -0.03 26 6 0.03 -0.02 0.00 0.00 -0.01 -0.02 -0.04 0.04 0.00 27 1 -0.09 0.01 0.02 0.00 0.12 0.03 0.22 0.10 0.00 28 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 29 1 -0.05 -0.02 -0.02 -0.46 -0.05 0.07 0.11 -0.02 -0.05 30 8 0.00 0.00 0.00 -0.12 0.03 -0.06 0.02 -0.01 0.02 31 6 0.00 0.00 0.00 0.33 0.00 0.03 -0.07 0.00 -0.01 32 8 0.00 0.00 0.00 -0.04 -0.01 0.02 0.01 0.00 0.00 33 6 0.00 0.00 0.00 -0.09 0.01 -0.04 0.02 0.00 0.01 34 1 0.00 0.00 0.00 0.01 0.03 0.22 0.00 -0.01 -0.05 35 1 0.00 0.00 0.00 0.04 -0.17 0.05 -0.01 0.04 -0.01 36 1 0.00 0.00 0.00 -0.38 -0.18 0.35 0.08 0.04 -0.07 37 1 -0.06 -0.01 -0.03 -0.08 0.01 -0.07 0.28 -0.02 0.12 38 1 0.03 -0.04 -0.01 0.07 -0.04 -0.03 -0.16 0.14 0.08 39 1 0.09 0.16 0.20 0.18 -0.10 0.03 0.32 -0.17 0.07 40 8 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 41 6 -0.03 -0.01 -0.02 0.04 0.01 0.03 0.01 0.00 0.01 42 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 43 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 44 1 0.06 0.00 -0.01 -0.07 -0.01 0.02 -0.03 0.00 0.00 45 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 46 1 0.01 0.00 -0.02 -0.02 0.00 0.04 -0.01 0.00 0.01 47 1 -0.04 0.01 -0.01 0.14 -0.05 0.11 0.15 -0.03 0.10 48 1 -0.06 -0.02 0.01 0.06 0.03 0.00 0.15 0.09 -0.02 49 1 -0.38 -0.26 0.14 -0.17 -0.12 0.06 -0.34 -0.24 0.13 50 1 0.27 0.20 -0.12 0.02 0.02 -0.01 0.09 0.08 -0.06 88 89 90 A A A Frequencies -- 1279.2661 1298.3820 1315.7360 Red. masses -- 2.3720 1.8269 1.5800 Frc consts -- 2.2871 1.8146 1.6116 IR Inten -- 101.1660 8.9472 26.8944 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 -0.02 0.02 0.01 0.01 -0.01 2 6 -0.05 -0.02 0.00 0.05 0.05 -0.04 0.01 0.01 0.00 3 6 -0.02 0.05 -0.06 0.00 -0.04 0.04 -0.01 0.00 -0.01 4 6 0.06 0.05 -0.03 -0.01 -0.04 0.04 0.01 -0.01 0.01 5 6 0.20 -0.07 0.14 -0.05 0.04 -0.07 0.02 0.01 -0.01 6 6 0.03 -0.05 0.05 -0.04 0.02 -0.03 -0.02 0.01 -0.01 7 6 -0.08 -0.02 0.01 0.02 0.03 -0.01 -0.02 -0.02 0.02 8 6 0.03 -0.03 0.00 -0.04 -0.09 -0.01 0.06 0.01 -0.02 9 6 0.00 0.01 -0.01 0.06 -0.02 0.02 -0.04 -0.02 -0.04 10 6 0.00 -0.01 -0.01 -0.03 0.02 -0.06 0.02 -0.05 -0.01 11 1 -0.05 0.08 -0.01 -0.16 0.03 0.20 -0.01 0.00 0.00 12 7 0.03 -0.04 0.02 0.03 -0.06 0.06 -0.06 0.08 0.06 13 6 0.01 0.04 -0.01 0.01 0.04 -0.03 0.02 -0.01 -0.05 14 6 0.01 0.01 0.00 0.01 0.03 0.02 -0.04 -0.03 0.03 15 1 -0.23 0.11 0.15 -0.17 0.10 0.16 -0.09 0.01 -0.07 16 1 0.13 -0.08 -0.11 0.18 -0.12 -0.15 0.21 -0.06 -0.07 17 1 0.07 -0.08 0.16 0.15 -0.11 0.21 -0.27 0.11 -0.31 18 1 -0.17 0.05 -0.25 -0.29 0.10 -0.32 0.37 -0.07 0.35 19 6 -0.02 0.01 -0.01 -0.02 0.01 -0.03 0.03 -0.02 -0.04 20 1 -0.03 -0.02 0.02 0.02 -0.05 0.04 0.13 -0.06 0.05 21 1 0.00 0.00 0.02 -0.01 0.01 0.06 0.06 0.01 0.12 22 1 -0.06 0.01 0.00 -0.13 0.04 0.00 -0.07 0.07 0.02 23 6 0.00 0.01 0.00 0.00 0.01 -0.03 -0.01 0.02 0.00 24 6 0.01 0.00 0.00 0.01 0.02 0.02 0.03 0.02 0.01 25 6 0.01 -0.01 -0.01 0.00 -0.03 -0.02 -0.02 -0.04 -0.04 26 6 -0.04 0.01 -0.01 -0.06 0.04 0.01 -0.05 0.04 0.02 27 1 0.21 0.11 0.02 0.37 -0.09 -0.07 0.34 -0.20 -0.09 28 8 0.00 0.02 -0.02 0.02 -0.03 0.03 0.01 -0.01 0.01 29 1 -0.03 0.01 0.03 0.05 0.06 0.10 0.21 0.11 0.14 30 8 -0.02 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.01 31 6 0.04 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 32 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 33 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 34 1 0.00 0.00 0.03 -0.01 0.00 0.02 -0.01 0.00 0.04 35 1 0.00 -0.02 0.00 -0.01 -0.02 0.01 -0.01 -0.03 0.01 36 1 -0.04 -0.02 0.04 -0.03 -0.02 0.03 -0.04 -0.02 0.05 37 1 0.05 -0.01 0.03 -0.04 -0.02 0.03 0.17 -0.04 0.12 38 1 -0.03 0.01 0.02 -0.05 0.00 0.02 -0.16 0.10 0.10 39 1 0.05 0.08 0.09 -0.17 0.37 0.16 0.00 0.10 0.09 40 8 -0.10 -0.01 -0.04 0.02 0.00 0.01 0.00 0.00 0.00 41 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 42 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 45 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 47 1 -0.47 0.21 -0.40 0.11 -0.08 0.12 -0.02 0.00 -0.01 48 1 -0.30 -0.11 -0.03 -0.07 -0.07 0.06 -0.01 0.01 0.00 49 1 0.02 0.01 0.00 0.05 0.04 -0.02 -0.12 -0.08 0.04 50 1 0.06 0.04 -0.02 -0.05 -0.05 0.04 0.05 0.04 -0.04 91 92 93 A A A Frequencies -- 1332.8429 1349.0749 1364.9393 Red. masses -- 1.6260 1.5361 1.5265 Frc consts -- 1.7019 1.6472 1.6756 IR Inten -- 16.4295 3.6999 13.2499 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 -0.01 -0.01 0.00 -0.08 -0.06 0.03 2 6 -0.03 0.02 -0.02 0.00 -0.01 0.01 0.04 0.01 0.00 3 6 -0.01 -0.02 0.01 0.01 0.00 0.00 0.02 0.01 0.00 4 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 5 6 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 6 6 0.02 -0.02 0.02 0.01 0.00 0.00 -0.04 0.02 -0.03 7 6 0.01 0.01 0.00 0.00 0.01 -0.01 0.01 0.02 -0.02 8 6 -0.02 -0.06 0.04 -0.04 -0.02 -0.03 0.01 -0.01 0.02 9 6 0.04 0.05 0.05 0.01 0.06 0.07 -0.09 0.01 -0.02 10 6 -0.02 -0.04 -0.02 -0.02 0.03 -0.04 0.03 0.07 -0.05 11 1 -0.01 0.05 -0.16 0.16 -0.19 -0.17 0.24 -0.33 -0.01 12 7 0.00 0.03 0.10 0.04 -0.01 0.08 0.02 -0.01 0.04 13 6 0.03 0.02 -0.05 0.01 0.01 -0.02 0.01 0.01 0.01 14 6 -0.02 -0.01 0.01 0.01 0.00 0.00 0.03 -0.02 -0.03 15 1 -0.28 0.10 0.10 -0.05 0.03 0.02 -0.15 0.05 0.09 16 1 0.32 -0.16 -0.21 0.00 -0.01 -0.01 -0.11 0.05 0.06 17 1 -0.19 0.07 -0.20 -0.03 0.03 -0.06 -0.12 0.04 -0.07 18 1 0.15 -0.01 0.05 -0.10 0.03 -0.13 -0.03 0.01 -0.06 19 6 0.00 -0.01 -0.06 -0.02 -0.01 -0.04 -0.01 0.00 -0.02 20 1 0.13 -0.08 0.06 0.08 -0.05 0.05 0.03 -0.03 0.03 21 1 0.02 0.03 0.15 -0.02 0.03 0.10 -0.01 0.02 0.05 22 1 -0.13 0.10 0.02 -0.08 0.07 0.01 -0.03 0.03 0.00 23 6 0.01 -0.02 -0.01 -0.02 -0.01 0.02 -0.01 -0.01 0.01 24 6 -0.03 -0.02 -0.01 -0.01 0.03 -0.01 0.01 -0.02 0.00 25 6 0.05 0.04 0.05 -0.08 -0.02 -0.07 0.05 0.00 0.04 26 6 0.01 -0.03 -0.04 0.05 -0.01 0.03 -0.03 0.04 0.00 27 1 -0.15 0.35 0.11 -0.22 0.00 0.05 0.14 -0.25 -0.11 28 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 29 1 -0.33 -0.17 -0.19 0.55 0.20 0.12 -0.36 -0.10 -0.01 30 8 0.02 0.00 -0.01 -0.02 -0.02 0.02 0.01 0.01 -0.02 31 6 -0.06 0.00 0.00 0.06 0.01 0.00 -0.02 0.00 0.00 32 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 33 6 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 34 1 0.03 -0.01 -0.06 -0.05 0.01 0.06 0.03 0.00 -0.03 35 1 0.03 0.04 -0.02 -0.05 -0.05 0.02 0.03 0.03 -0.01 36 1 0.06 0.03 -0.07 -0.06 -0.04 0.08 0.03 0.02 -0.04 37 1 -0.15 0.04 -0.11 0.18 -0.01 0.10 -0.01 0.01 -0.04 38 1 0.15 -0.09 -0.10 0.16 -0.13 -0.10 -0.08 0.07 0.03 39 1 -0.03 -0.08 -0.10 0.10 -0.42 -0.27 0.44 -0.34 0.09 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.04 0.00 0.02 0.02 -0.01 0.02 -0.06 0.00 -0.03 48 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.08 -0.05 0.02 49 1 -0.11 -0.06 0.03 0.04 0.04 -0.02 0.21 0.13 -0.07 50 1 -0.03 -0.03 0.00 -0.02 -0.02 0.01 0.17 0.12 -0.05 94 95 96 A A A Frequencies -- 1368.9329 1373.0249 1383.6284 Red. masses -- 1.4268 1.5113 1.4988 Frc consts -- 1.5753 1.6786 1.6905 IR Inten -- 6.3397 5.0777 4.2706 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.06 -0.03 0.03 0.00 0.01 0.00 2 6 0.02 0.02 -0.01 0.01 0.03 -0.02 0.01 -0.01 0.02 3 6 -0.02 -0.01 0.00 -0.01 -0.01 0.01 0.02 0.01 -0.01 4 6 0.02 -0.02 0.03 0.03 0.00 0.01 -0.02 0.00 0.00 5 6 0.02 0.05 -0.04 -0.02 0.00 -0.01 0.01 0.00 0.01 6 6 -0.04 0.00 -0.01 -0.03 -0.01 0.00 0.00 0.02 -0.02 7 6 -0.03 -0.04 0.03 0.04 0.03 -0.02 -0.04 0.00 0.00 8 6 0.03 0.06 -0.03 -0.02 -0.05 0.06 0.07 0.02 -0.05 9 6 -0.01 -0.02 0.01 -0.05 0.01 -0.03 -0.01 0.06 0.07 10 6 0.00 0.04 -0.03 0.09 -0.02 -0.05 0.01 -0.01 -0.04 11 1 0.00 -0.14 0.19 -0.24 0.22 0.40 -0.11 0.09 0.14 12 7 0.01 0.00 -0.01 -0.04 -0.01 -0.04 0.01 -0.02 0.00 13 6 -0.02 0.01 0.02 -0.01 0.00 -0.01 -0.04 0.00 -0.04 14 6 0.04 -0.03 -0.02 -0.03 0.02 0.02 -0.08 0.03 0.06 15 1 -0.16 0.05 0.05 0.03 -0.01 0.02 0.41 -0.15 -0.27 16 1 -0.23 0.10 0.15 0.27 -0.10 -0.15 0.25 -0.07 -0.11 17 1 -0.06 0.01 0.00 0.13 -0.03 0.09 0.32 -0.05 0.17 18 1 0.08 -0.03 0.05 0.11 -0.03 0.09 0.05 -0.03 0.01 19 6 0.00 0.00 0.01 0.02 0.01 0.02 -0.01 0.00 0.00 20 1 -0.02 0.02 -0.01 -0.08 0.02 -0.02 0.00 0.00 0.00 21 1 -0.02 0.00 -0.02 0.02 -0.02 -0.05 -0.01 0.00 0.00 22 1 0.01 -0.01 0.00 0.01 -0.05 -0.01 0.00 -0.01 -0.01 23 6 0.00 0.00 0.01 0.00 0.02 0.03 -0.02 -0.02 0.00 24 6 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 0.00 0.00 0.00 25 6 0.00 0.02 -0.02 -0.03 0.01 0.00 0.04 -0.01 0.00 26 6 -0.05 -0.06 -0.04 0.03 -0.01 -0.02 -0.05 0.00 0.01 27 1 0.42 0.71 0.21 -0.23 0.23 0.09 0.26 -0.02 -0.02 28 8 0.01 -0.03 0.04 0.00 0.00 0.00 0.01 -0.02 0.02 29 1 0.12 0.02 -0.05 0.25 -0.01 -0.12 -0.26 0.02 0.11 30 8 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 31 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 32 8 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 -0.01 0.00 0.00 -0.02 0.00 0.02 0.03 0.00 -0.03 35 1 -0.01 -0.01 0.00 -0.02 -0.02 0.01 0.03 0.02 -0.01 36 1 0.00 -0.01 0.00 -0.02 -0.01 0.02 0.02 0.02 -0.03 37 1 0.05 0.00 0.02 0.15 -0.02 0.06 0.04 0.01 0.00 38 1 0.05 -0.02 -0.03 0.09 -0.06 -0.02 0.06 -0.04 -0.07 39 1 -0.01 -0.14 -0.10 0.35 -0.07 0.20 -0.04 -0.39 -0.33 40 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 45 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 46 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 47 1 0.01 -0.02 0.02 -0.06 0.02 -0.05 0.02 -0.02 0.03 48 1 0.02 0.02 -0.01 -0.04 -0.02 0.02 -0.02 -0.02 0.00 49 1 0.01 0.00 0.01 0.11 0.03 0.01 -0.03 -0.05 0.04 50 1 -0.02 -0.02 0.03 0.25 0.18 -0.10 -0.01 0.00 0.01 97 98 99 A A A Frequencies -- 1387.1050 1392.9555 1394.5981 Red. masses -- 2.0855 1.6922 1.4683 Frc consts -- 2.3642 1.9345 1.6825 IR Inten -- 13.1610 3.2958 9.8459 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.02 0.02 0.00 0.11 0.06 0.00 2 6 -0.02 0.04 -0.06 -0.01 -0.03 0.03 -0.05 -0.01 -0.01 3 6 -0.13 -0.05 0.00 0.07 0.02 0.01 -0.04 -0.02 0.00 4 6 0.12 0.01 0.04 -0.08 0.00 -0.03 0.03 0.02 -0.01 5 6 0.02 0.05 -0.05 0.00 -0.03 0.03 0.01 0.00 0.00 6 6 -0.07 -0.08 0.06 0.06 0.04 -0.02 0.02 -0.03 0.03 7 6 0.09 -0.03 0.07 -0.05 0.03 -0.05 0.01 -0.01 0.01 8 6 -0.02 0.02 -0.01 -0.05 -0.04 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.01 0.02 0.05 0.03 -0.02 -0.01 0.00 10 6 0.00 0.01 -0.02 0.04 -0.03 -0.04 -0.02 0.04 -0.09 11 1 -0.01 -0.08 0.11 -0.24 0.20 0.30 -0.08 -0.32 0.54 12 7 0.00 0.00 0.01 -0.02 0.00 -0.04 0.01 -0.01 0.00 13 6 0.00 0.00 0.00 -0.03 0.02 0.01 -0.02 0.01 -0.01 14 6 0.00 0.00 0.01 0.07 -0.03 -0.03 0.02 -0.01 0.00 15 1 0.05 -0.02 -0.03 -0.39 0.15 0.23 -0.07 0.03 0.04 16 1 0.01 0.00 0.00 -0.17 0.05 0.10 -0.03 0.02 0.03 17 1 0.01 0.00 0.00 -0.04 0.00 0.03 0.04 -0.01 0.05 18 1 -0.05 0.01 -0.03 0.21 -0.06 0.14 0.08 -0.03 0.05 19 6 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 -0.07 0.03 -0.04 -0.02 0.00 -0.01 21 1 -0.01 0.01 0.01 -0.02 0.00 -0.05 -0.04 0.02 -0.01 22 1 -0.01 0.00 0.00 -0.01 -0.02 0.01 -0.04 0.00 0.01 23 6 -0.01 0.00 -0.01 -0.01 -0.02 -0.02 0.00 0.00 0.01 24 6 0.02 0.02 0.02 0.02 0.02 0.03 -0.01 -0.01 -0.01 25 6 0.02 -0.06 -0.08 0.00 -0.04 -0.06 0.00 0.02 0.05 26 6 0.04 -0.02 0.03 0.02 -0.02 0.04 0.00 0.05 0.00 27 1 -0.24 0.00 0.06 -0.09 -0.02 0.05 -0.01 -0.31 -0.13 28 8 -0.01 0.03 -0.03 0.01 0.00 0.00 -0.01 0.01 -0.02 29 1 -0.43 0.32 0.61 -0.24 0.23 0.42 0.11 -0.17 -0.26 30 8 0.02 0.02 -0.01 0.01 0.02 -0.01 -0.01 -0.01 0.00 31 6 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 32 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 34 1 0.06 -0.01 -0.05 0.04 0.00 -0.03 -0.02 0.00 0.02 35 1 0.06 0.05 -0.02 0.03 0.03 -0.01 -0.02 -0.01 0.00 36 1 0.05 0.04 -0.06 0.03 0.02 -0.04 -0.02 -0.01 0.02 37 1 0.09 -0.01 0.07 -0.01 0.01 0.02 -0.01 0.00 -0.02 38 1 -0.07 0.04 0.03 -0.05 0.03 0.00 0.04 -0.02 -0.02 39 1 0.00 -0.05 -0.03 0.06 -0.09 -0.05 0.12 -0.12 0.01 40 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.02 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 45 1 -0.02 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 46 1 -0.02 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 47 1 -0.11 0.07 -0.12 0.12 -0.05 0.10 0.05 0.02 0.00 48 1 0.21 0.16 -0.06 -0.09 -0.08 0.04 0.14 0.09 -0.03 49 1 0.00 0.02 0.00 -0.10 -0.12 0.08 -0.23 -0.19 0.14 50 1 -0.01 -0.02 0.00 -0.02 0.00 0.02 -0.25 -0.20 0.15 100 101 102 A A A Frequencies -- 1403.7408 1422.2530 1424.5543 Red. masses -- 1.7131 1.3269 1.3728 Frc consts -- 1.9889 1.5814 1.6414 IR Inten -- 2.2410 8.1022 123.5909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 2 6 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.06 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.06 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.05 -0.04 0.02 0.01 0.00 0.00 0.01 0.00 0.00 7 6 0.05 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 9 6 0.04 0.08 0.08 0.01 0.00 0.00 -0.01 -0.01 -0.01 10 6 0.03 -0.05 0.02 0.00 0.00 0.00 -0.02 0.03 0.01 11 1 -0.15 0.40 -0.14 0.00 0.02 -0.01 0.12 -0.15 -0.09 12 7 0.00 0.00 -0.03 0.00 0.00 0.00 0.03 -0.01 0.00 13 6 -0.04 0.02 0.00 0.00 0.00 0.00 -0.07 0.03 -0.04 14 6 0.06 -0.03 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 15 1 -0.27 0.11 0.11 -0.03 0.01 0.01 -0.05 0.02 0.02 16 1 -0.18 0.04 0.10 -0.02 0.00 0.01 0.12 -0.03 -0.03 17 1 0.07 -0.01 0.08 0.00 0.00 0.00 0.22 -0.05 0.17 18 1 0.21 -0.07 0.13 0.01 0.00 0.01 0.27 -0.09 0.14 19 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 20 1 -0.02 0.04 -0.03 0.00 0.00 0.00 0.11 0.01 0.02 21 1 0.01 -0.02 -0.04 0.00 0.00 0.00 0.06 -0.05 0.00 22 1 0.04 -0.02 0.00 0.00 0.00 0.00 0.11 -0.01 -0.03 23 6 0.01 -0.04 -0.03 -0.01 0.01 0.01 0.01 -0.01 -0.02 24 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.02 25 6 -0.01 0.01 0.04 0.00 0.00 0.01 0.00 0.00 -0.01 26 6 -0.02 0.06 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 27 1 0.14 -0.32 -0.15 0.02 -0.04 -0.02 -0.06 0.07 0.04 28 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.13 -0.15 -0.25 0.06 -0.02 -0.03 -0.07 0.04 0.06 30 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 31 6 0.01 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 32 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 33 6 0.01 0.00 -0.01 -0.07 -0.03 0.04 0.09 0.03 -0.05 34 1 -0.05 0.01 0.04 0.27 -0.03 -0.18 -0.34 0.04 0.21 35 1 -0.05 -0.04 0.01 0.25 0.18 -0.06 -0.31 -0.21 0.06 36 1 -0.03 -0.03 0.05 0.11 0.13 -0.19 -0.15 -0.17 0.24 37 1 -0.16 0.04 -0.09 0.07 -0.01 0.03 -0.10 0.02 -0.04 38 1 0.01 -0.01 -0.04 0.07 -0.05 -0.03 -0.11 0.08 0.06 39 1 -0.14 -0.19 -0.28 -0.01 0.01 -0.01 0.03 0.04 0.07 40 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 41 6 0.00 0.00 0.00 -0.03 -0.01 -0.02 -0.02 -0.01 -0.02 42 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 43 6 0.00 0.00 0.00 0.13 0.00 0.01 0.07 0.00 0.01 44 1 0.00 0.00 0.00 -0.39 0.15 0.10 -0.23 0.09 0.06 45 1 0.00 0.00 0.00 -0.43 0.13 -0.17 -0.24 0.06 -0.10 46 1 0.00 0.00 0.00 -0.46 -0.20 0.01 -0.26 -0.11 -0.01 47 1 -0.10 0.04 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 48 1 0.08 0.08 -0.03 -0.02 -0.01 0.00 -0.02 -0.01 0.00 49 1 0.09 0.05 -0.04 0.00 0.00 0.00 0.01 0.04 -0.03 50 1 0.14 0.12 -0.08 0.00 0.00 0.00 -0.03 -0.03 0.00 103 104 105 A A A Frequencies -- 1425.3257 1435.4361 1478.7921 Red. masses -- 1.4230 1.6221 3.9281 Frc consts -- 1.7033 1.9692 5.0611 IR Inten -- 2.2441 7.1749 39.2675 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 0.09 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.04 0.13 -0.16 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.01 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.04 0.01 5 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.04 0.13 -0.12 6 6 0.01 0.00 0.00 0.01 0.00 0.01 0.21 -0.10 0.16 7 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.18 -0.13 0.08 8 6 -0.01 -0.01 0.01 -0.01 0.00 -0.01 0.06 0.04 -0.02 9 6 0.01 -0.03 -0.03 0.05 -0.04 -0.03 -0.02 0.01 0.00 10 6 -0.04 0.04 0.03 0.00 -0.01 0.02 0.01 0.00 -0.02 11 1 0.17 -0.16 -0.19 -0.02 0.08 -0.05 -0.03 0.00 0.10 12 7 0.05 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 13 6 -0.10 0.04 -0.06 0.00 0.00 0.01 0.01 0.00 0.01 14 6 0.02 -0.01 0.02 0.02 0.00 -0.01 0.00 0.00 0.00 15 1 -0.13 0.06 0.06 -0.09 0.04 0.04 0.01 0.02 -0.13 16 1 0.12 -0.04 -0.03 -0.08 0.01 0.03 -0.07 -0.07 -0.03 17 1 0.31 -0.08 0.26 -0.03 0.00 -0.01 -0.04 -0.01 0.00 18 1 0.41 -0.13 0.23 0.01 0.00 0.02 -0.05 0.02 -0.02 19 6 -0.05 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 20 1 0.16 0.02 0.03 0.00 0.01 -0.01 0.01 -0.03 0.04 21 1 0.09 -0.09 -0.01 0.01 -0.01 -0.02 0.02 -0.01 0.03 22 1 0.18 -0.03 -0.05 0.01 -0.01 0.00 0.05 -0.03 -0.03 23 6 0.00 0.02 0.02 -0.06 0.09 0.09 0.01 -0.01 -0.01 24 6 -0.01 0.00 -0.01 -0.09 -0.02 -0.09 0.01 0.00 0.01 25 6 0.00 0.00 0.00 0.07 -0.02 0.03 -0.01 0.00 0.01 26 6 0.01 0.00 0.00 -0.02 0.02 0.01 0.02 0.01 0.01 27 1 -0.04 0.00 0.01 0.08 -0.17 -0.07 -0.11 -0.18 -0.06 28 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.05 -0.06 29 1 0.05 0.02 0.01 -0.18 -0.01 0.10 0.01 -0.03 -0.04 30 8 -0.01 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 31 6 0.03 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 33 6 -0.06 -0.02 0.03 0.04 0.01 -0.02 0.00 0.00 0.00 34 1 0.23 -0.02 -0.14 -0.15 0.02 0.08 0.00 0.00 -0.02 35 1 0.21 0.14 -0.04 -0.14 -0.09 0.03 -0.03 0.03 -0.01 36 1 0.10 0.11 -0.16 -0.06 -0.08 0.10 -0.01 0.01 0.03 37 1 0.09 -0.02 0.04 0.55 -0.10 0.23 -0.07 0.02 -0.04 38 1 0.05 -0.04 -0.01 0.46 -0.33 -0.21 -0.05 0.03 0.03 39 1 0.01 0.10 0.08 -0.07 0.08 -0.02 0.04 -0.05 -0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 41 6 0.02 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.01 42 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 44 1 0.16 -0.06 -0.04 -0.01 0.00 0.00 0.00 -0.07 0.05 45 1 0.17 -0.04 0.07 -0.01 0.00 -0.01 -0.03 -0.03 -0.03 46 1 0.18 0.08 0.01 -0.01 -0.01 -0.01 0.03 0.02 0.04 47 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.15 -0.11 0.18 48 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.27 -0.21 0.13 49 1 0.04 0.08 -0.06 0.03 0.01 -0.01 -0.12 0.38 -0.20 50 1 -0.03 -0.03 0.00 0.02 0.02 0.00 0.20 0.00 -0.42 106 107 108 A A A Frequencies -- 1488.0791 1497.7707 1500.0585 Red. masses -- 1.1955 1.1658 1.0493 Frc consts -- 1.5597 1.5409 1.3911 IR Inten -- 0.5387 20.4204 15.8786 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.04 0.01 -0.06 0.00 0.00 0.00 2 6 0.00 -0.01 0.01 0.00 0.02 -0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.01 0.03 -0.03 0.00 0.00 0.00 6 6 -0.01 0.01 -0.01 0.04 -0.02 0.03 0.00 0.00 0.00 7 6 0.01 0.01 0.00 -0.04 -0.02 0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 11 1 -0.09 0.07 0.10 0.00 -0.01 -0.03 0.00 0.00 0.00 12 7 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 6 0.04 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 -0.01 0.01 -0.05 0.00 0.00 0.00 16 1 -0.05 0.01 0.01 -0.02 -0.04 -0.02 0.00 0.00 0.00 17 1 -0.16 -0.06 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 18 1 -0.17 0.09 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 19 6 -0.10 0.05 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 20 1 0.49 -0.11 0.31 0.09 -0.01 0.04 0.00 0.00 0.00 21 1 0.32 -0.27 0.03 0.02 -0.03 -0.04 0.00 0.00 0.00 22 1 0.47 -0.26 -0.25 0.03 -0.06 -0.03 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.01 0.00 0.00 -0.03 -0.02 -0.01 0.00 0.00 0.00 28 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 30 8 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 -0.01 0.00 0.00 32 8 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 -0.01 0.00 -0.01 34 1 0.00 0.00 0.00 0.01 0.00 0.00 0.10 0.02 0.16 35 1 0.00 0.00 0.00 -0.02 0.01 0.00 -0.04 -0.12 0.04 36 1 0.00 0.00 0.00 0.00 0.01 0.02 0.04 0.14 0.00 37 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 38 1 0.00 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 39 1 0.01 -0.04 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 42 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 43 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.04 44 1 0.00 0.01 0.00 0.02 -0.06 0.03 0.35 -0.24 -0.01 45 1 0.00 0.00 0.00 -0.04 0.01 -0.02 -0.21 0.50 0.09 46 1 0.00 0.00 -0.01 0.02 0.02 0.07 -0.10 0.03 0.65 47 1 0.00 0.00 -0.01 0.03 -0.02 0.03 -0.01 0.00 -0.01 48 1 0.02 0.01 -0.01 -0.02 -0.02 0.02 -0.01 0.00 0.00 49 1 -0.07 0.01 0.00 0.46 -0.44 0.27 -0.03 0.03 -0.02 50 1 -0.03 -0.04 -0.05 0.10 0.25 0.63 -0.01 -0.02 -0.04 109 110 111 A A A Frequencies -- 1502.3790 1504.7909 1509.3545 Red. masses -- 1.0506 1.0517 1.0507 Frc consts -- 1.3971 1.4032 1.4103 IR Inten -- 12.0756 0.2709 6.4405 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 -0.01 0.01 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 -0.01 0.00 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.01 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 6 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 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 0.01 -0.04 16 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 -0.03 -0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 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 0.01 0.01 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 0.00 32 8 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 33 6 0.03 -0.03 0.01 0.01 -0.03 -0.01 -0.02 -0.02 -0.04 34 1 0.02 -0.06 -0.43 0.26 -0.02 -0.03 0.41 0.04 0.43 35 1 -0.33 0.47 -0.19 -0.34 0.17 -0.08 -0.21 -0.25 0.08 36 1 -0.16 0.07 0.39 -0.04 0.36 0.30 0.10 0.51 0.08 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.01 0.01 42 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.01 -0.03 0.00 0.01 0.04 -0.01 0.00 -0.02 0.02 44 1 0.12 0.24 -0.23 -0.13 -0.38 0.33 -0.03 0.30 -0.19 45 1 0.12 0.26 0.18 -0.19 -0.33 -0.25 0.17 0.05 0.12 46 1 -0.16 -0.07 -0.01 0.23 0.11 0.09 -0.12 -0.08 -0.24 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 48 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 -0.03 0.02 -0.01 0.02 -0.01 0.01 50 1 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.01 0.02 112 113 114 A A A Frequencies -- 1512.6299 1519.8079 1532.2350 Red. masses -- 1.0936 1.0554 1.0561 Frc consts -- 1.4743 1.4363 1.4609 IR Inten -- 8.7348 11.4764 4.3074 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 0.01 -0.01 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 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 11 1 -0.01 0.02 0.00 -0.02 -0.01 0.04 -0.02 0.02 0.03 12 7 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.03 13 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.02 14 6 -0.05 -0.02 -0.06 -0.01 0.00 -0.01 0.01 0.00 0.01 15 1 0.21 -0.23 0.61 0.04 -0.03 0.08 -0.02 0.03 -0.07 16 1 0.36 0.52 0.24 0.04 0.07 0.03 -0.06 -0.06 -0.02 17 1 0.06 0.09 -0.08 -0.06 -0.06 0.03 0.07 0.07 -0.03 18 1 0.07 -0.07 -0.10 -0.08 0.05 0.04 0.05 -0.06 -0.08 19 6 0.00 0.01 -0.01 -0.04 -0.04 0.01 -0.01 -0.01 -0.05 20 1 -0.02 -0.07 0.07 0.10 0.40 -0.43 -0.38 -0.22 0.11 21 1 -0.02 0.04 0.06 0.38 -0.33 0.06 0.05 0.12 0.67 22 1 0.04 -0.04 -0.03 0.09 0.54 0.20 0.45 0.28 -0.02 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 8 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 8 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 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.02 0.01 -0.01 0.01 -0.02 -0.01 0.00 0.02 0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.02 -0.02 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 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 49 1 0.02 -0.01 0.01 0.01 -0.02 0.01 0.03 -0.03 0.02 50 1 0.01 0.01 0.02 0.01 0.01 0.02 -0.01 0.01 0.04 115 116 117 A A A Frequencies -- 1543.6063 1550.7484 1661.7649 Red. masses -- 3.3209 1.0856 10.1990 Frc consts -- 4.6621 1.5382 16.5938 IR Inten -- 47.4617 1.9684 25.4752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.03 -0.03 2 6 0.18 0.07 0.01 0.00 0.00 0.00 0.05 -0.28 0.34 3 6 -0.12 -0.13 0.09 0.00 0.00 0.00 0.10 0.14 -0.11 4 6 -0.13 0.10 -0.16 0.00 0.00 0.00 0.03 -0.11 0.13 5 6 0.19 -0.01 0.08 0.00 0.00 0.00 0.12 0.32 -0.29 6 6 -0.06 -0.08 0.05 0.00 0.00 0.00 -0.17 -0.32 0.25 7 6 -0.07 0.05 -0.08 0.00 0.00 0.00 -0.11 0.23 -0.31 8 6 0.02 -0.01 0.02 0.00 0.00 0.00 0.01 -0.04 0.05 9 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 10 6 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 0.00 0.01 11 1 0.01 0.03 -0.06 0.03 -0.01 -0.03 0.02 0.04 -0.05 12 7 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.04 0.01 -0.06 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.01 15 1 0.00 0.00 -0.02 0.03 -0.03 0.09 0.00 0.01 -0.02 16 1 0.01 -0.02 -0.02 0.07 0.08 0.03 0.03 -0.05 -0.04 17 1 -0.03 -0.03 0.02 -0.30 -0.47 0.35 0.01 0.00 -0.01 18 1 -0.02 0.03 0.03 -0.22 0.32 0.54 0.00 0.00 -0.01 19 6 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 -0.17 -0.09 0.04 0.00 0.00 0.00 21 1 -0.02 0.01 -0.01 -0.11 0.12 0.11 0.00 0.00 0.01 22 1 -0.02 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.02 -0.01 27 1 0.02 0.02 0.00 0.00 0.00 0.00 -0.04 0.00 -0.02 28 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.03 -0.02 29 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 30 8 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 8 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 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 35 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 36 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 37 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 38 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 0.01 39 1 0.02 0.02 0.02 0.02 -0.05 -0.03 0.05 0.04 0.07 40 8 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.02 0.01 41 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 42 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 43 6 0.01 0.00 0.00 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 0.02 -0.01 45 1 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 46 1 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 47 1 0.53 -0.05 0.27 -0.01 0.00 -0.01 -0.11 -0.09 0.04 48 1 0.58 0.26 -0.02 -0.01 -0.01 0.00 -0.17 -0.02 -0.07 49 1 -0.03 0.05 -0.04 0.01 0.01 0.00 -0.15 0.00 -0.02 50 1 0.00 0.00 -0.07 0.00 0.00 0.01 -0.19 -0.14 -0.08 118 119 120 A A A Frequencies -- 1681.8111 1739.8385 1832.7593 Red. masses -- 8.2609 7.4167 11.1768 Frc consts -- 13.7667 13.2276 22.1197 IR Inten -- 2.7891 0.9263 211.4584 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.24 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.30 0.10 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.30 0.02 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.22 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.35 -0.14 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.37 -0.05 0.19 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.03 0.01 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 0.01 -0.07 0.03 0.02 0.00 0.00 0.00 10 6 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 11 1 0.00 -0.03 0.05 0.02 -0.03 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 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 16 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.48 -0.22 -0.06 -0.01 0.01 0.00 24 6 0.00 0.00 0.00 -0.51 0.17 -0.06 0.02 0.00 -0.01 25 6 0.00 0.00 0.00 0.06 -0.03 0.02 -0.02 -0.01 0.02 26 6 -0.01 0.02 -0.02 -0.02 0.01 0.00 0.01 0.00 0.00 27 1 0.02 0.05 -0.02 0.04 -0.04 -0.02 0.03 -0.05 -0.01 28 8 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 -0.01 -0.01 0.08 0.07 0.14 0.12 -0.02 0.02 30 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.02 -0.04 31 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.32 0.70 32 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.20 -0.44 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.06 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.16 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.16 -0.10 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 -0.12 0.20 37 1 0.01 0.00 0.00 0.22 0.13 0.35 -0.02 -0.01 -0.01 38 1 0.00 0.00 -0.01 -0.07 0.24 0.33 0.00 -0.02 0.00 39 1 -0.03 -0.03 -0.03 -0.01 0.08 0.08 0.00 -0.01 0.00 40 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.02 42 8 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 0.02 43 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 45 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 47 1 0.27 -0.14 0.25 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.29 -0.23 0.13 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.09 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 50 1 0.06 0.05 0.07 0.00 0.00 0.01 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 1861.6416 2901.5378 2929.3251 Red. masses -- 11.7153 1.0750 1.0631 Frc consts -- 23.9220 5.3324 5.3749 IR Inten -- 184.2886 65.5158 131.3155 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.04 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 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 0.01 0.00 0.00 11 1 0.00 0.00 0.00 -0.03 -0.01 -0.01 -0.09 -0.04 -0.03 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 -0.04 -0.06 0.02 0.00 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.01 -0.02 0.04 0.00 -0.01 0.01 17 1 0.00 0.00 0.00 0.00 -0.07 -0.03 -0.01 0.00 0.01 18 1 0.00 0.00 0.00 0.44 0.83 -0.27 0.06 0.13 -0.05 19 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.05 -0.05 0.01 20 1 0.00 0.00 0.00 0.00 0.03 0.02 0.01 -0.11 -0.08 21 1 0.00 0.00 0.00 -0.09 -0.13 0.03 0.59 0.74 -0.18 22 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 -0.07 0.12 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 -0.01 0.02 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 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 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 -0.03 -0.04 0.05 -0.01 -0.01 0.01 40 8 -0.04 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.53 -0.23 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 42 8 -0.32 0.16 0.36 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.07 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.22 -0.06 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.17 0.11 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.11 -0.01 0.09 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.03 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 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 -- 2968.4784 3016.9958 3024.8164 Red. masses -- 1.0841 1.0819 1.0685 Frc consts -- 5.6282 5.8020 5.7600 IR Inten -- 66.4281 40.0998 36.0899 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.02 0.07 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 6 0.00 0.01 -0.01 0.04 0.05 -0.05 0.01 0.01 -0.01 10 6 -0.07 -0.04 -0.03 0.01 0.00 0.00 0.01 0.01 0.00 11 1 0.79 0.45 0.35 -0.08 -0.04 -0.03 -0.10 -0.06 -0.04 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.01 -0.01 0.02 -0.02 0.00 0.01 -0.01 17 1 0.00 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 18 1 0.02 0.03 -0.01 -0.03 -0.06 0.02 -0.01 -0.01 0.01 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 21 1 0.07 0.07 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 22 1 -0.01 0.01 -0.03 0.00 0.00 0.00 0.01 -0.01 0.02 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 30 8 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 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 38 1 -0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 39 1 -0.06 -0.06 0.08 -0.49 -0.54 0.65 -0.06 -0.07 0.09 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 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 0.01 49 1 0.00 -0.06 -0.09 -0.01 0.07 0.11 0.04 -0.50 -0.79 50 1 -0.03 0.03 0.00 0.03 -0.04 0.00 -0.18 0.24 -0.03 127 128 129 A A A Frequencies -- 3053.0488 3058.9710 3070.6670 Red. masses -- 1.0659 1.0830 1.0367 Frc consts -- 5.8538 5.9708 5.7592 IR Inten -- 25.0372 7.9327 3.4607 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 6 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 1 -0.01 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.17 0.37 0.04 0.01 0.02 0.00 0.00 0.00 0.00 16 1 0.20 -0.52 0.70 0.01 -0.03 0.04 0.00 0.00 0.00 17 1 0.04 -0.11 -0.10 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.01 -0.07 0.04 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 27 1 0.00 0.02 -0.04 0.01 -0.03 0.08 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 -0.04 0.03 -0.13 0.82 -0.54 0.00 0.01 -0.01 30 8 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 8 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 -0.03 -0.03 0.03 34 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.68 -0.05 35 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.23 -0.53 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.35 -0.12 0.20 37 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 39 1 -0.01 -0.02 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 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 0.00 0.00 0.02 0.03 0.05 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.07 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.10 0.01 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 49 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3071.5698 3071.8775 3074.5508 Red. masses -- 1.0383 1.0776 1.0824 Frc consts -- 5.7716 5.9913 6.0283 IR Inten -- 1.4312 17.2990 24.8206 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 -0.02 0.03 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 6 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 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.01 -0.01 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 0.01 -0.04 -0.03 0.02 -0.04 -0.04 14 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 15 1 0.00 0.00 0.00 -0.02 -0.04 -0.01 -0.02 -0.04 -0.01 16 1 0.00 0.00 0.00 0.03 -0.07 0.10 0.04 -0.09 0.12 17 1 0.00 0.00 0.00 -0.17 0.44 0.39 -0.20 0.52 0.46 18 1 0.00 0.00 0.00 0.02 0.02 -0.02 0.01 0.01 -0.01 19 6 0.00 0.00 0.00 -0.01 0.05 -0.01 0.01 -0.04 0.01 20 1 0.00 0.00 0.00 0.09 -0.38 -0.36 -0.06 0.24 0.23 21 1 0.00 0.00 0.00 -0.08 -0.10 0.02 0.04 0.05 -0.01 22 1 0.00 0.00 0.00 0.10 -0.17 0.47 -0.08 0.14 -0.37 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 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 -0.01 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 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 8 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 -0.10 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.03 0.08 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.05 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 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 0.01 0.01 -0.01 0.00 0.01 -0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.05 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.12 0.22 0.31 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.20 0.20 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.23 -0.69 0.08 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 49 1 0.00 0.00 0.00 0.00 0.03 0.06 0.00 -0.07 -0.12 50 1 0.00 0.00 0.00 -0.11 0.14 -0.03 0.23 -0.29 0.06 133 134 135 A A A Frequencies -- 3077.2583 3114.0214 3116.5951 Red. masses -- 1.0892 1.0995 1.1037 Frc consts -- 6.0767 6.2818 6.3161 IR Inten -- 63.6789 15.8991 29.9957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.01 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 6 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 1 0.02 0.01 0.01 0.00 0.00 0.00 0.02 0.01 0.01 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.03 -0.09 0.01 0.00 0.00 0.00 15 1 0.01 0.02 0.00 0.39 0.81 0.12 0.02 0.04 0.01 16 1 -0.01 0.02 -0.03 -0.09 0.20 -0.29 0.00 0.01 -0.01 17 1 0.05 -0.14 -0.12 -0.04 0.10 0.09 -0.01 0.04 0.04 18 1 0.00 0.00 0.00 0.03 0.04 -0.01 0.00 0.00 0.00 19 6 -0.01 0.03 -0.01 0.00 0.00 0.01 0.00 -0.02 -0.09 20 1 0.05 -0.21 -0.20 0.01 -0.03 -0.02 -0.12 0.52 0.47 21 1 -0.04 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 22 1 0.06 -0.09 0.25 -0.01 0.02 -0.04 0.14 -0.25 0.63 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 -0.02 0.06 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 30 8 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 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 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 0.01 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 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 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 -0.12 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.52 -0.66 0.14 0.00 0.00 0.00 0.02 -0.03 0.01 136 137 138 A A A Frequencies -- 3136.1472 3137.1341 3140.5535 Red. masses -- 1.1002 1.0987 1.0884 Frc consts -- 6.3754 6.3706 6.3247 IR Inten -- 4.0002 6.2374 23.1426 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 6 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 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.05 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.08 27 1 0.00 0.00 0.01 0.00 0.00 0.00 0.06 -0.34 0.93 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.08 0.05 30 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.01 -0.08 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 34 1 -0.02 0.66 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 35 1 0.02 0.27 0.68 0.00 0.02 0.04 0.00 0.00 -0.01 36 1 -0.08 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 38 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 -0.01 0.00 0.01 0.08 -0.04 0.00 0.00 0.00 44 1 0.00 0.01 0.01 -0.06 -0.10 -0.17 0.00 0.00 0.00 45 1 0.02 0.02 -0.04 -0.28 -0.25 0.63 0.00 0.00 0.00 46 1 -0.01 0.04 0.00 0.21 -0.60 0.06 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 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 3157.3028 3180.4884 3183.3974 Red. masses -- 1.0860 1.1041 1.1038 Frc consts -- 6.3783 6.5803 6.5906 IR Inten -- 9.4014 8.7401 7.3101 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 6 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 1 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.05 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 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 8 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 -0.06 0.03 -0.06 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 -0.25 0.01 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.14 0.31 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.75 -0.25 0.43 0.00 0.00 0.00 37 1 0.11 -0.24 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.59 0.25 0.66 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.08 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.28 -0.49 -0.69 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.15 -0.33 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.17 0.04 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 -0.01 0.01 -0.01 49 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 3186.3381 3186.5566 3211.2092 Red. masses -- 1.0897 1.0937 1.0931 Frc consts -- 6.5182 6.5430 6.6413 IR Inten -- 11.5952 22.4052 11.7518 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 0.03 -0.04 0.05 -0.02 0.02 -0.03 0.02 -0.01 0.02 4 6 0.01 0.02 -0.01 -0.01 -0.01 0.01 -0.04 -0.05 0.04 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 6 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 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 0.00 0.00 0.00 24 6 0.01 -0.02 -0.03 0.03 -0.05 -0.05 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 30 8 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 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.12 0.26 0.30 -0.24 0.52 0.59 0.00 0.00 0.00 38 1 0.11 0.04 0.12 0.22 0.09 0.25 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.01 0.01 0.00 0.00 -0.01 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 -0.15 -0.20 0.16 0.08 0.10 -0.08 0.49 0.63 -0.50 48 1 -0.35 0.42 -0.64 0.18 -0.21 0.32 -0.14 0.16 -0.25 49 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 50 1 -0.01 0.01 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 8 and mass 15.99491 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 8 and mass 15.99491 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 8 and mass 15.99491 Atom 41 has atomic number 6 and mass 12.00000 Atom 42 has atomic number 8 and mass 15.99491 Atom 43 has atomic number 6 and mass 12.00000 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 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Molecular mass: 369.15762 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5823.290409 10663.485228 13151.677666 X 0.999972 -0.001995 -0.007162 Y 0.002016 0.999993 0.003000 Z 0.007156 -0.003014 0.999970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01487 0.00812 0.00659 Rotational constants (GHZ): 0.30992 0.16924 0.13723 Zero-point vibrational energy 1082306.8 (Joules/Mol) 258.67753 (Kcal/Mol) Warning -- explicit consideration of 39 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 32.80 50.56 63.86 84.70 94.49 (Kelvin) 111.87 118.02 125.88 140.50 193.28 209.70 237.58 267.63 292.34 306.82 348.05 358.62 398.51 405.17 427.04 456.56 471.15 494.57 513.79 547.48 557.66 607.87 649.34 671.75 685.78 701.14 731.27 792.40 816.33 817.16 830.89 840.56 861.76 874.76 901.34 913.83 938.48 960.57 1004.26 1057.49 1070.95 1110.69 1122.80 1152.56 1168.36 1207.55 1232.50 1278.44 1290.61 1317.96 1334.27 1342.17 1383.66 1391.04 1422.11 1430.56 1447.10 1448.84 1467.98 1488.82 1501.83 1538.87 1544.94 1546.79 1550.23 1553.51 1566.59 1590.09 1601.23 1634.89 1656.85 1681.55 1703.25 1720.21 1733.05 1755.53 1762.02 1778.55 1797.77 1809.85 1827.12 1834.44 1840.58 1868.08 1893.05 1917.66 1941.02 1963.84 1969.59 1975.47 1990.73 1995.73 2004.15 2006.51 2019.67 2046.30 2049.61 2050.72 2065.27 2127.65 2141.01 2154.96 2158.25 2161.59 2165.06 2171.62 2176.33 2186.66 2204.54 2220.90 2231.18 2390.91 2419.75 2503.24 2636.93 2678.48 4174.66 4214.64 4270.97 4340.78 4352.03 4392.65 4401.17 4418.00 4419.30 4419.74 4423.59 4427.48 4480.38 4484.08 4512.21 4513.63 4518.55 4542.65 4576.01 4580.19 4584.42 4584.74 4620.21 Zero-point correction= 0.412229 (Hartree/Particle) Thermal correction to Energy= 0.435640 Thermal correction to Enthalpy= 0.436584 Thermal correction to Gibbs Free Energy= 0.358960 Sum of electronic and zero-point Energies= -1244.524212 Sum of electronic and thermal Energies= -1244.500801 Sum of electronic and thermal Enthalpies= -1244.499857 Sum of electronic and thermal Free Energies= -1244.577481 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 273.368 92.058 163.373 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.611 Rotational 0.889 2.981 35.056 Vibrational 271.591 86.096 84.706 Vibration 1 0.593 1.985 6.374 Vibration 2 0.594 1.982 5.516 Vibration 3 0.595 1.980 5.053 Vibration 4 0.596 1.974 4.495 Vibration 5 0.597 1.971 4.279 Vibration 6 0.599 1.964 3.947 Vibration 7 0.600 1.961 3.842 Vibration 8 0.601 1.958 3.715 Vibration 9 0.603 1.951 3.501 Vibration 10 0.613 1.919 2.883 Vibration 11 0.617 1.907 2.727 Vibration 12 0.624 1.885 2.490 Vibration 13 0.632 1.859 2.267 Vibration 14 0.639 1.835 2.104 Vibration 15 0.644 1.821 2.016 Vibration 16 0.658 1.776 1.789 Vibration 17 0.662 1.764 1.736 Vibration 18 0.678 1.716 1.552 Vibration 19 0.681 1.708 1.524 Vibration 20 0.690 1.680 1.435 Vibration 21 0.704 1.641 1.324 Vibration 22 0.711 1.621 1.273 Vibration 23 0.722 1.588 1.195 Vibration 24 0.732 1.561 1.135 Vibration 25 0.750 1.512 1.037 Vibration 26 0.756 1.497 1.009 Vibration 27 0.785 1.421 0.884 Vibration 28 0.810 1.358 0.792 Vibration 29 0.824 1.324 0.746 Vibration 30 0.833 1.302 0.719 Vibration 31 0.843 1.278 0.691 Vibration 32 0.863 1.232 0.638 Vibration 33 0.906 1.138 0.543 Vibration 34 0.923 1.102 0.509 Vibration 35 0.924 1.101 0.508 Vibration 36 0.934 1.080 0.490 Vibration 37 0.941 1.065 0.478 Vibration 38 0.957 1.034 0.451 Vibration 39 0.967 1.015 0.436 Q Log10(Q) Ln(Q) Total Bot 0.776519-165 -165.109848 -380.179474 Total V=0 0.317595D+25 24.501874 56.417650 Vib (Bot) 0.272275-180 -180.564992 -415.766258 Vib (Bot) 1 0.908537D+01 0.958342 2.206665 Vib (Bot) 2 0.589018D+01 0.770128 1.773286 Vib (Bot) 3 0.465961D+01 0.668349 1.538931 Vib (Bot) 4 0.350836D+01 0.545104 1.255149 Vib (Bot) 5 0.314206D+01 0.497214 1.144879 Vib (Bot) 6 0.264948D+01 0.423161 0.974364 Vib (Bot) 7 0.250985D+01 0.399648 0.920224 Vib (Bot) 8 0.235094D+01 0.371241 0.854814 Vib (Bot) 9 0.210254D+01 0.322744 0.743145 Vib (Bot) 10 0.151587D+01 0.180661 0.415987 Vib (Bot) 11 0.139292D+01 0.143927 0.331405 Vib (Bot) 12 0.122236D+01 0.087198 0.200780 Vib (Bot) 13 0.107750D+01 0.032419 0.074648 Vib (Bot) 14 0.980153D+00 -0.008706 -0.020046 Vib (Bot) 15 0.930141D+00 -0.031451 -0.072419 Vib (Bot) 16 0.809854D+00 -0.091593 -0.210901 Vib (Bot) 17 0.783301D+00 -0.106071 -0.244239 Vib (Bot) 18 0.695242D+00 -0.157864 -0.363496 Vib (Bot) 19 0.682141D+00 -0.166126 -0.382520 Vib (Bot) 20 0.641893D+00 -0.192537 -0.443333 Vib (Bot) 21 0.593338D+00 -0.226698 -0.521992 Vib (Bot) 22 0.571470D+00 -0.243007 -0.559543 Vib (Bot) 23 0.538895D+00 -0.268496 -0.618234 Vib (Bot) 24 0.514259D+00 -0.288819 -0.665029 Vib (Bot) 25 0.474982D+00 -0.323323 -0.744479 Vib (Bot) 26 0.463991D+00 -0.333490 -0.767890 Vib (Bot) 27 0.414810D+00 -0.382151 -0.879935 Vib (Bot) 28 0.379563D+00 -0.420716 -0.968734 Vib (Bot) 29 0.362218D+00 -0.441030 -1.015510 Vib (Bot) 30 0.351897D+00 -0.453584 -1.044416 Vib (Bot) 31 0.341039D+00 -0.467195 -1.075757 Vib (Bot) 32 0.320984D+00 -0.493516 -1.136363 Vib (Bot) 33 0.284744D+00 -0.545546 -1.256165 Vib (Bot) 34 0.271961D+00 -0.565493 -1.302097 Vib (Bot) 35 0.271529D+00 -0.566184 -1.303687 Vib (Bot) 36 0.264528D+00 -0.577529 -1.329809 Vib (Bot) 37 0.259729D+00 -0.585479 -1.348116 Vib (Bot) 38 0.249570D+00 -0.602807 -1.388015 Vib (Bot) 39 0.243578D+00 -0.613362 -1.412319 Vib (V=0) 0.111360D+10 9.046731 20.830867 Vib (V=0) 1 0.959912D+01 0.982231 2.261671 Vib (V=0) 2 0.641136D+01 0.806950 1.858071 Vib (V=0) 3 0.518636D+01 0.714862 1.646031 Vib (V=0) 4 0.404381D+01 0.606791 1.397188 Vib (V=0) 5 0.368159D+01 0.566036 1.303346 Vib (V=0) 6 0.319625D+01 0.504641 1.161978 Vib (V=0) 7 0.305917D+01 0.485604 1.118144 Vib (V=0) 8 0.290352D+01 0.462925 1.065923 Vib (V=0) 9 0.266117D+01 0.425073 0.978767 Vib (V=0) 10 0.209620D+01 0.321432 0.740125 Vib (V=0) 11 0.197994D+01 0.296653 0.683069 Vib (V=0) 12 0.182066D+01 0.260230 0.599201 Vib (V=0) 13 0.168786D+01 0.227337 0.523463 Vib (V=0) 14 0.160032D+01 0.204206 0.470203 Vib (V=0) 15 0.155601D+01 0.192013 0.442127 Vib (V=0) 16 0.145177D+01 0.161897 0.372783 Vib (V=0) 17 0.142928D+01 0.155117 0.357170 Vib (V=0) 18 0.135637D+01 0.132377 0.304808 Vib (V=0) 19 0.134576D+01 0.128969 0.296961 Vib (V=0) 20 0.131365D+01 0.118480 0.272810 Vib (V=0) 21 0.127592D+01 0.105823 0.243666 Vib (V=0) 22 0.125933D+01 0.100139 0.230578 Vib (V=0) 23 0.123512D+01 0.091711 0.211172 Vib (V=0) 24 0.121726D+01 0.085383 0.196602 Vib (V=0) 25 0.118964D+01 0.075417 0.173653 Vib (V=0) 26 0.118212D+01 0.072662 0.167309 Vib (V=0) 27 0.114967D+01 0.060572 0.139472 Vib (V=0) 28 0.112775D+01 0.052212 0.120223 Vib (V=0) 29 0.111742D+01 0.048215 0.111018 Vib (V=0) 30 0.111142D+01 0.045877 0.105637 Vib (V=0) 31 0.110523D+01 0.043454 0.100057 Vib (V=0) 32 0.109416D+01 0.039082 0.089991 Vib (V=0) 33 0.107539D+01 0.031568 0.072688 Vib (V=0) 34 0.106918D+01 0.029050 0.066889 Vib (V=0) 35 0.106897D+01 0.028966 0.066696 Vib (V=0) 36 0.106566D+01 0.027620 0.063597 Vib (V=0) 37 0.106344D+01 0.026711 0.061504 Vib (V=0) 38 0.105882D+01 0.024824 0.057160 Vib (V=0) 39 0.105617D+01 0.023736 0.054653 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.278787D+09 8.445273 19.445960 Rotational 0.102299D+08 7.009871 16.140824 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004662 -0.000003075 -0.000003773 2 6 0.000002360 -0.000001815 0.000000800 3 6 -0.000001624 -0.000004415 -0.000006266 4 6 -0.000001177 -0.000003705 0.000004791 5 6 0.000005125 -0.000003235 0.000001226 6 6 -0.000000405 -0.000001683 -0.000001957 7 6 -0.000004829 -0.000005133 0.000002327 8 6 0.000000302 -0.000000319 -0.000006826 9 6 -0.000005591 0.000010177 0.000011247 10 6 0.000012079 -0.000005045 -0.000004438 11 1 -0.000003179 0.000002097 -0.000000434 12 7 -0.000005676 0.000004587 0.000003955 13 6 -0.000008452 -0.000000049 -0.000002532 14 6 -0.000003548 0.000003444 -0.000000583 15 1 -0.000003805 0.000001288 -0.000001321 16 1 -0.000002534 0.000005657 -0.000000501 17 1 -0.000005534 0.000003055 -0.000002294 18 1 -0.000002180 0.000004543 0.000000163 19 6 -0.000002276 -0.000001822 -0.000002396 20 1 -0.000006271 0.000000547 -0.000001022 21 1 -0.000003778 0.000002207 -0.000000178 22 1 -0.000004772 -0.000000420 -0.000000378 23 6 0.000001489 -0.000000747 -0.000000289 24 6 0.000004108 0.000004383 -0.000000685 25 6 0.000010583 0.000007918 0.000017173 26 6 -0.000002343 0.000001127 0.000001081 27 1 0.000000933 0.000004669 0.000000649 28 8 -0.000002363 0.000004465 -0.000001051 29 1 0.000002028 0.000003676 -0.000001933 30 8 0.000004284 -0.000001686 -0.000013311 31 6 -0.000001749 0.000001474 0.000010156 32 8 0.000008002 0.000002455 -0.000005634 33 6 0.000005945 0.000002596 -0.000000482 34 1 0.000003969 -0.000001376 0.000000990 35 1 0.000007423 -0.000001663 0.000001091 36 1 0.000006113 0.000000593 0.000001360 37 1 0.000006037 0.000001331 0.000002105 38 1 0.000003410 0.000000283 0.000000092 39 1 0.000001632 0.000002566 -0.000001894 40 8 -0.000003161 -0.000004966 0.000000312 41 6 -0.000000042 0.000000033 -0.000001379 42 8 -0.000002911 -0.000002678 0.000000001 43 6 -0.000000450 -0.000003730 0.000000889 44 1 -0.000002335 -0.000002373 -0.000000416 45 1 -0.000000300 -0.000004295 -0.000000106 46 1 0.000000375 -0.000001400 0.000000190 47 1 -0.000000554 -0.000007358 0.000000122 48 1 -0.000000700 -0.000006672 0.000000293 49 1 0.000001432 -0.000002787 0.000000526 50 1 -0.000000427 -0.000002727 0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017173 RMS 0.000004167 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013015 RMS 0.000001547 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 --- 0.00042 0.00123 0.00133 0.00305 0.00420 Eigenvalues --- 0.00460 0.00560 0.00624 0.00991 0.01109 Eigenvalues --- 0.01236 0.01321 0.01515 0.01593 0.01639 Eigenvalues --- 0.01741 0.01820 0.01909 0.02063 0.02082 Eigenvalues --- 0.02448 0.02482 0.02711 0.02794 0.03304 Eigenvalues --- 0.03369 0.03532 0.03834 0.03991 0.04027 Eigenvalues --- 0.04103 0.04319 0.04558 0.04572 0.04761 Eigenvalues --- 0.04805 0.04899 0.05035 0.05212 0.05738 Eigenvalues --- 0.05755 0.05851 0.05859 0.05985 0.06323 Eigenvalues --- 0.06463 0.06507 0.06625 0.06744 0.06965 Eigenvalues --- 0.07107 0.07515 0.07760 0.08027 0.08420 Eigenvalues --- 0.08895 0.09318 0.09882 0.10734 0.11039 Eigenvalues --- 0.11222 0.12053 0.12178 0.12417 0.12786 Eigenvalues --- 0.12865 0.12945 0.13239 0.13280 0.13342 Eigenvalues --- 0.14272 0.14443 0.14469 0.15370 0.16788 Eigenvalues --- 0.16986 0.17402 0.17702 0.17735 0.18079 Eigenvalues --- 0.18470 0.19021 0.19607 0.19840 0.20143 Eigenvalues --- 0.20498 0.20730 0.20894 0.21508 0.22531 Eigenvalues --- 0.22984 0.23581 0.24062 0.24268 0.24814 Eigenvalues --- 0.25835 0.26063 0.27268 0.28022 0.28650 Eigenvalues --- 0.29137 0.29487 0.29717 0.30221 0.30597 Eigenvalues --- 0.31570 0.32009 0.32334 0.32653 0.32759 Eigenvalues --- 0.33106 0.33324 0.33508 0.33817 0.33854 Eigenvalues --- 0.33890 0.34009 0.34090 0.34189 0.34294 Eigenvalues --- 0.34419 0.34631 0.34719 0.34775 0.34895 Eigenvalues --- 0.35018 0.35411 0.35609 0.35686 0.35834 Eigenvalues --- 0.35957 0.36400 0.36572 0.37148 0.37592 Eigenvalues --- 0.40351 0.44344 0.45608 0.45869 0.46609 Eigenvalues --- 0.50634 0.58792 0.88550 0.91372 Angle between quadratic step and forces= 74.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024587 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86187 0.00000 0.00000 0.00001 0.00001 2.86187 R2 2.92547 0.00000 0.00000 -0.00003 -0.00003 2.92544 R3 2.07954 0.00000 0.00000 0.00000 0.00000 2.07954 R4 2.07232 0.00000 0.00000 0.00000 0.00000 2.07233 R5 2.65628 0.00000 0.00000 -0.00001 -0.00001 2.65627 R6 2.61546 0.00000 0.00000 0.00002 0.00002 2.61548 R7 2.64217 0.00000 0.00000 0.00001 0.00001 2.64219 R8 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 R9 2.64444 0.00000 0.00000 -0.00001 -0.00001 2.64443 R10 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R11 2.62165 0.00000 0.00000 0.00001 0.00001 2.62166 R12 2.63901 0.00000 0.00000 0.00001 0.00001 2.63901 R13 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R14 2.59067 0.00000 0.00000 0.00000 0.00000 2.59067 R15 2.86326 0.00000 0.00000 0.00001 0.00001 2.86327 R16 2.90349 0.00000 0.00000 -0.00001 -0.00001 2.90347 R17 2.95364 0.00000 0.00000 0.00000 0.00000 2.95364 R18 2.93349 0.00000 0.00000 0.00002 0.00002 2.93352 R19 2.94923 0.00001 0.00000 0.00005 0.00005 2.94928 R20 2.83870 0.00000 0.00000 -0.00001 -0.00001 2.83869 R21 2.07844 0.00000 0.00000 0.00000 0.00000 2.07844 R22 2.08518 0.00000 0.00000 0.00001 0.00001 2.08518 R23 2.79944 0.00000 0.00000 -0.00002 -0.00002 2.79943 R24 2.75347 0.00000 0.00000 0.00000 0.00000 2.75347 R25 2.74345 0.00000 0.00000 0.00001 0.00001 2.74345 R26 2.90513 0.00000 0.00000 0.00000 0.00000 2.90513 R27 2.07137 0.00000 0.00000 0.00000 0.00000 2.07137 R28 2.09624 0.00000 0.00000 -0.00001 -0.00001 2.09623 R29 2.06725 0.00000 0.00000 0.00000 0.00000 2.06725 R30 2.07368 0.00000 0.00000 0.00000 0.00000 2.07368 R31 2.07057 0.00000 0.00000 0.00000 0.00000 2.07057 R32 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R33 2.07031 0.00000 0.00000 0.00000 0.00000 2.07031 R34 2.52158 0.00000 0.00000 0.00000 0.00000 2.52158 R35 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R36 2.84155 0.00000 0.00000 0.00001 0.00001 2.84156 R37 2.05615 0.00000 0.00000 0.00000 0.00000 2.05615 R38 2.97352 0.00000 0.00000 0.00001 0.00001 2.97353 R39 2.07179 0.00000 0.00000 0.00001 0.00001 2.07180 R40 2.72749 -0.00001 0.00000 -0.00006 -0.00006 2.72743 R41 2.05994 0.00000 0.00000 0.00000 0.00000 2.05994 R42 2.76020 0.00000 0.00000 0.00000 0.00000 2.76019 R43 2.56720 0.00000 0.00000 0.00002 0.00002 2.56722 R44 2.28762 0.00000 0.00000 -0.00001 -0.00001 2.28762 R45 2.85094 0.00000 0.00000 -0.00001 -0.00001 2.85093 R46 2.07066 0.00000 0.00000 0.00000 0.00000 2.07067 R47 2.06789 0.00000 0.00000 -0.00001 -0.00001 2.06788 R48 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R49 2.60311 0.00000 0.00000 -0.00001 -0.00001 2.60310 R50 2.27452 0.00000 0.00000 0.00000 0.00000 2.27453 R51 2.85073 0.00000 0.00000 0.00000 0.00000 2.85074 R52 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R53 2.06675 0.00000 0.00000 0.00000 0.00000 2.06674 R54 2.07101 0.00000 0.00000 0.00000 0.00000 2.07101 A1 1.95252 0.00000 0.00000 -0.00002 -0.00002 1.95250 A2 1.89847 0.00000 0.00000 -0.00001 -0.00001 1.89846 A3 1.94222 0.00000 0.00000 -0.00001 -0.00001 1.94221 A4 1.91416 0.00000 0.00000 0.00001 0.00001 1.91417 A5 1.89762 0.00000 0.00000 0.00004 0.00004 1.89766 A6 1.85633 0.00000 0.00000 -0.00001 -0.00001 1.85632 A7 2.18761 0.00000 0.00000 -0.00003 -0.00003 2.18759 A8 2.05380 0.00000 0.00000 0.00001 0.00001 2.05381 A9 2.03601 0.00000 0.00000 0.00001 0.00001 2.03602 A10 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A11 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 A12 2.08105 0.00000 0.00000 -0.00001 -0.00001 2.08104 A13 2.11708 0.00000 0.00000 -0.00001 -0.00001 2.11706 A14 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A15 2.06154 0.00000 0.00000 0.00001 0.00001 2.06155 A16 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 A17 2.09204 0.00000 0.00000 0.00003 0.00003 2.09207 A18 2.13086 0.00000 0.00000 -0.00004 -0.00004 2.13082 A19 2.09845 0.00000 0.00000 0.00001 0.00001 2.09847 A20 2.22723 0.00000 0.00000 -0.00002 -0.00002 2.22721 A21 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A22 2.14624 0.00000 0.00000 -0.00003 -0.00003 2.14621 A23 2.24542 0.00000 0.00000 0.00000 0.00000 2.24542 A24 1.88750 0.00000 0.00000 0.00002 0.00002 1.88751 A25 1.88467 0.00000 0.00000 -0.00002 -0.00002 1.88465 A26 1.94844 0.00000 0.00000 0.00004 0.00004 1.94848 A27 1.71530 0.00000 0.00000 0.00000 0.00000 1.71530 A28 1.89057 0.00000 0.00000 0.00000 0.00000 1.89057 A29 2.07296 0.00000 0.00000 -0.00001 -0.00001 2.07295 A30 1.94501 0.00000 0.00000 -0.00001 -0.00001 1.94500 A31 1.84744 0.00000 0.00000 -0.00001 -0.00001 1.84743 A32 1.95919 0.00000 0.00000 0.00002 0.00002 1.95921 A33 1.91889 0.00000 0.00000 0.00001 0.00001 1.91891 A34 1.99238 0.00000 0.00000 -0.00001 -0.00001 1.99237 A35 1.86653 0.00000 0.00000 -0.00003 -0.00003 1.86650 A36 1.87710 0.00000 0.00000 0.00002 0.00002 1.87711 A37 1.96484 0.00000 0.00000 -0.00002 -0.00002 1.96482 A38 1.89297 0.00000 0.00000 0.00004 0.00004 1.89301 A39 1.88621 0.00000 0.00000 -0.00001 -0.00001 1.88621 A40 1.87091 0.00000 0.00000 -0.00003 -0.00003 1.87088 A41 1.92880 0.00000 0.00000 -0.00002 -0.00002 1.92878 A42 1.91983 0.00000 0.00000 0.00003 0.00003 1.91986 A43 2.02028 0.00000 0.00000 0.00001 0.00001 2.02029 A44 1.96802 0.00000 0.00000 0.00000 0.00000 1.96803 A45 1.97440 0.00000 0.00000 0.00003 0.00003 1.97443 A46 1.93595 0.00000 0.00000 -0.00005 -0.00005 1.93590 A47 1.88046 0.00000 0.00000 0.00000 0.00000 1.88046 A48 1.96401 0.00000 0.00000 0.00001 0.00001 1.96402 A49 1.90724 0.00000 0.00000 0.00002 0.00002 1.90726 A50 1.92649 0.00000 0.00000 0.00002 0.00002 1.92651 A51 1.84629 0.00000 0.00000 0.00001 0.00001 1.84630 A52 1.95404 0.00000 0.00000 -0.00001 -0.00001 1.95404 A53 1.90729 0.00000 0.00000 0.00000 0.00000 1.90729 A54 1.91457 0.00000 0.00000 -0.00002 -0.00002 1.91455 A55 1.92175 0.00000 0.00000 -0.00001 -0.00001 1.92174 A56 1.89399 0.00000 0.00000 0.00002 0.00002 1.89401 A57 1.87029 0.00000 0.00000 0.00001 0.00001 1.87030 A58 1.91670 0.00000 0.00000 0.00000 0.00000 1.91670 A59 1.97968 0.00000 0.00000 0.00000 0.00000 1.97968 A60 1.92041 0.00000 0.00000 -0.00001 -0.00001 1.92040 A61 1.88480 0.00000 0.00000 0.00001 0.00001 1.88481 A62 1.87883 0.00000 0.00000 0.00000 0.00000 1.87883 A63 1.88029 0.00000 0.00000 0.00000 0.00000 1.88028 A64 2.14372 0.00000 0.00000 -0.00001 -0.00001 2.14371 A65 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 A66 2.08537 0.00000 0.00000 0.00001 0.00001 2.08538 A67 2.18383 0.00000 0.00000 -0.00002 -0.00002 2.18381 A68 2.10154 0.00000 0.00000 0.00002 0.00002 2.10156 A69 1.99638 0.00000 0.00000 0.00000 0.00000 1.99637 A70 2.02522 0.00000 0.00000 0.00000 0.00000 2.02523 A71 1.90658 0.00000 0.00000 -0.00004 -0.00004 1.90654 A72 1.85313 0.00000 0.00000 0.00002 0.00002 1.85315 A73 1.86948 0.00000 0.00000 -0.00003 -0.00003 1.86944 A74 1.93762 0.00000 0.00000 0.00002 0.00002 1.93764 A75 1.86610 0.00000 0.00000 0.00003 0.00003 1.86613 A76 1.99384 0.00000 0.00000 0.00000 0.00000 1.99384 A77 1.97411 0.00000 0.00000 0.00001 0.00001 1.97412 A78 1.82299 0.00000 0.00000 0.00002 0.00002 1.82301 A79 1.90402 0.00000 0.00000 -0.00001 -0.00001 1.90402 A80 1.92269 0.00000 0.00000 -0.00001 -0.00001 1.92268 A81 1.83799 0.00000 0.00000 -0.00001 -0.00001 1.83798 A82 1.84373 0.00000 0.00000 0.00001 0.00001 1.84374 A83 2.02651 -0.00001 0.00000 -0.00004 -0.00004 2.02647 A84 2.16017 -0.00001 0.00000 -0.00003 -0.00003 2.16013 A85 1.92437 0.00000 0.00000 0.00000 0.00000 1.92437 A86 2.19864 0.00001 0.00000 0.00003 0.00003 2.19867 A87 1.89800 0.00000 0.00000 -0.00003 -0.00003 1.89797 A88 1.93119 0.00000 0.00000 0.00001 0.00001 1.93120 A89 1.91365 0.00000 0.00000 0.00001 0.00001 1.91366 A90 1.87510 0.00000 0.00000 0.00000 0.00000 1.87510 A91 1.92082 0.00000 0.00000 -0.00002 -0.00002 1.92080 A92 1.92460 0.00000 0.00000 0.00002 0.00002 1.92463 A93 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A94 2.16019 0.00000 0.00000 0.00000 0.00000 2.16019 A95 1.91807 0.00000 0.00000 0.00001 0.00001 1.91808 A96 2.20489 0.00000 0.00000 -0.00001 -0.00001 2.20488 A97 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A98 1.93489 0.00000 0.00000 0.00000 0.00000 1.93489 A99 1.90923 0.00000 0.00000 0.00000 0.00000 1.90922 A100 1.92821 0.00000 0.00000 0.00001 0.00001 1.92822 A101 1.90408 0.00000 0.00000 0.00000 0.00000 1.90407 A102 1.87912 0.00000 0.00000 0.00000 0.00000 1.87912 D1 2.99321 0.00000 0.00000 0.00004 0.00004 2.99325 D2 -0.26780 0.00000 0.00000 0.00002 0.00002 -0.26778 D3 -1.17280 0.00000 0.00000 0.00004 0.00004 -1.17276 D4 1.84938 0.00000 0.00000 0.00002 0.00002 1.84940 D5 0.86664 0.00000 0.00000 0.00002 0.00002 0.86665 D6 -2.39437 0.00000 0.00000 -0.00001 -0.00001 -2.39437 D7 0.81906 0.00000 0.00000 0.00003 0.00003 0.81909 D8 2.88632 0.00000 0.00000 0.00002 0.00002 2.88634 D9 -1.31607 0.00000 0.00000 0.00007 0.00007 -1.31600 D10 -1.28903 0.00000 0.00000 0.00005 0.00005 -1.28899 D11 0.77823 0.00000 0.00000 0.00003 0.00003 0.77826 D12 2.85902 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1.53617 0.00000 0.00000 0.00007 0.00007 1.53623 D69 -2.55488 0.00000 0.00000 0.00006 0.00006 -2.55482 D70 -0.56559 0.00000 0.00000 0.00007 0.00007 -0.56552 D71 -0.48561 0.00000 0.00000 0.00009 0.00009 -0.48551 D72 1.70653 0.00000 0.00000 0.00009 0.00009 1.70662 D73 -2.58736 0.00000 0.00000 0.00009 0.00009 -2.58727 D74 -2.70108 0.00000 0.00000 0.00011 0.00011 -2.70097 D75 -0.50894 0.00000 0.00000 0.00011 0.00011 -0.50883 D76 1.48035 0.00000 0.00000 0.00011 0.00011 1.48046 D77 -1.18063 0.00000 0.00000 -0.00007 -0.00007 -1.18070 D78 3.02240 0.00000 0.00000 -0.00010 -0.00010 3.02230 D79 0.93031 0.00000 0.00000 -0.00010 -0.00010 0.93021 D80 0.98308 0.00000 0.00000 -0.00006 -0.00006 0.98303 D81 -1.09708 0.00000 0.00000 -0.00008 -0.00008 -1.09716 D82 3.09402 0.00000 0.00000 -0.00009 -0.00009 3.09393 D83 3.05693 0.00000 0.00000 -0.00007 -0.00007 3.05686 D84 0.97677 0.00000 0.00000 -0.00009 -0.00009 0.97668 D85 -1.11531 0.00000 0.00000 -0.00010 -0.00010 -1.11541 D86 -0.41936 0.00000 0.00000 -0.00001 -0.00001 -0.41937 D87 2.75716 0.00000 0.00000 -0.00004 -0.00004 2.75712 D88 -2.52178 0.00000 0.00000 -0.00001 -0.00001 -2.52179 D89 0.65474 0.00000 0.00000 -0.00004 -0.00004 0.65470 D90 1.69356 0.00000 0.00000 0.00003 0.00003 1.69358 D91 -1.41311 0.00000 0.00000 0.00000 0.00000 -1.41311 D92 2.31205 0.00000 0.00000 0.00014 0.00014 2.31219 D93 -1.65904 0.00000 0.00000 0.00019 0.00019 -1.65884 D94 0.15496 0.00000 0.00000 0.00018 0.00018 0.15515 D95 2.46706 0.00000 0.00000 0.00024 0.00024 2.46730 D96 -1.90744 0.00000 0.00000 0.00021 0.00021 -1.90723 D97 0.40466 0.00000 0.00000 0.00026 0.00026 0.40492 D98 -1.00240 0.00000 0.00000 -0.00014 -0.00014 -1.00253 D99 -3.08919 0.00000 0.00000 -0.00013 -0.00013 -3.08932 D100 1.16545 0.00000 0.00000 -0.00015 -0.00015 1.16531 D101 2.97164 0.00000 0.00000 -0.00018 -0.00018 2.97147 D102 0.88485 0.00000 0.00000 -0.00017 -0.00017 0.88468 D103 -1.14369 0.00000 0.00000 -0.00019 -0.00019 -1.14388 D104 2.96874 0.00000 0.00000 -0.00005 -0.00005 2.96869 D105 -1.20383 0.00000 0.00000 -0.00004 -0.00004 -1.20387 D106 0.90365 0.00000 0.00000 -0.00005 -0.00005 0.90360 D107 -0.98007 0.00000 0.00000 -0.00001 -0.00001 -0.98007 D108 1.13054 0.00000 0.00000 0.00000 0.00000 1.13055 D109 -3.04516 0.00000 0.00000 -0.00001 -0.00001 -3.04517 D110 0.69579 0.00000 0.00000 -0.00001 -0.00001 0.69578 D111 -1.42975 0.00000 0.00000 0.00000 0.00000 -1.42975 D112 2.81143 0.00000 0.00000 -0.00002 -0.00002 2.81141 D113 2.76647 0.00000 0.00000 -0.00003 -0.00003 2.76645 D114 0.64094 0.00000 0.00000 -0.00002 -0.00002 0.64092 D115 -1.40107 0.00000 0.00000 -0.00004 -0.00004 -1.40111 D116 -1.49326 0.00000 0.00000 0.00000 0.00000 -1.49326 D117 2.66439 0.00000 0.00000 0.00001 0.00001 2.66440 D118 0.62238 0.00000 0.00000 -0.00001 -0.00001 0.62237 D119 -0.03061 0.00000 0.00000 -0.00008 -0.00008 -0.03069 D120 -3.11132 0.00000 0.00000 -0.00003 -0.00003 -3.11135 D121 3.07545 0.00000 0.00000 -0.00005 -0.00005 3.07540 D122 -0.00526 0.00000 0.00000 0.00000 0.00000 -0.00527 D123 0.23502 0.00000 0.00000 0.00016 0.00016 0.23518 D124 -1.87955 0.00000 0.00000 0.00024 0.00024 -1.87931 D125 2.39698 0.00000 0.00000 0.00021 0.00021 2.39719 D126 -2.96422 0.00000 0.00000 0.00012 0.00012 -2.96411 D127 1.20440 0.00000 0.00000 0.00019 0.00019 1.20459 D128 -0.80226 0.00000 0.00000 0.00017 0.00017 -0.80210 D129 0.03395 0.00000 0.00000 -0.00016 -0.00016 0.03379 D130 -2.19456 0.00000 0.00000 -0.00016 -0.00016 -2.19472 D131 2.07918 0.00000 0.00000 -0.00014 -0.00014 2.07904 D132 2.16823 0.00000 0.00000 -0.00024 -0.00024 2.16799 D133 -0.06028 0.00000 0.00000 -0.00024 -0.00024 -0.06052 D134 -2.06973 0.00000 0.00000 -0.00022 -0.00022 -2.06995 D135 -2.08353 0.00000 0.00000 -0.00020 -0.00020 -2.08374 D136 1.97115 0.00000 0.00000 -0.00021 -0.00021 1.97094 D137 -0.03830 0.00000 0.00000 -0.00019 -0.00019 -0.03849 D138 2.73241 0.00000 0.00000 0.00019 0.00019 2.73261 D139 -1.33514 0.00000 0.00000 0.00023 0.00023 -1.33491 D140 0.69836 0.00000 0.00000 0.00022 0.00022 0.69858 D141 0.54388 0.00000 0.00000 -0.00004 -0.00004 0.54384 D142 -1.60478 0.00000 0.00000 -0.00004 -0.00004 -1.60483 D143 2.62761 0.00000 0.00000 -0.00003 -0.00003 2.62759 D144 -0.11506 0.00000 0.00000 -0.00002 -0.00002 -0.11508 D145 3.02126 0.00000 0.00000 -0.00004 -0.00004 3.02122 D146 -1.16479 0.00000 0.00000 -0.00025 -0.00025 -1.16505 D147 0.89082 0.00000 0.00000 -0.00027 -0.00027 0.89055 D148 3.01746 0.00000 0.00000 -0.00023 -0.00023 3.01723 D149 1.97138 0.00000 0.00000 -0.00028 -0.00028 1.97111 D150 -2.25619 0.00000 0.00000 -0.00029 -0.00029 -2.25648 D151 -0.12955 0.00000 0.00000 -0.00025 -0.00025 -0.12980 D152 0.06128 0.00000 0.00000 -0.00003 -0.00003 0.06125 D153 -3.07169 0.00000 0.00000 -0.00003 -0.00003 -3.07172 D154 -2.92725 0.00000 0.00000 0.00008 0.00008 -2.92717 D155 -0.79754 0.00000 0.00000 0.00009 0.00009 -0.79746 D156 1.27210 0.00000 0.00000 0.00009 0.00009 1.27218 D157 0.22324 0.00000 0.00000 0.00008 0.00008 0.22332 D158 2.35294 0.00000 0.00000 0.00009 0.00009 2.35303 D159 -1.86060 0.00000 0.00000 0.00009 0.00009 -1.86051 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001482 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-5.734794D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 -DE/DX = 0.0 ! ! R2 R(1,10) 1.5481 -DE/DX = 0.0 ! ! R3 R(1,49) 1.1004 -DE/DX = 0.0 ! ! R4 R(1,50) 1.0966 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4056 -DE/DX = 0.0 ! ! R6 R(2,7) 1.384 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3982 -DE/DX = 0.0 ! ! R8 R(3,48) 1.0871 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3994 -DE/DX = 0.0 ! ! R10 R(4,47) 1.0859 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3873 -DE/DX = 0.0 ! ! R12 R(5,40) 1.3965 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3857 -DE/DX = 0.0 ! ! R14 R(6,28) 1.3709 -DE/DX = 0.0 ! ! R15 R(7,8) 1.5152 -DE/DX = 0.0 ! ! R16 R(8,9) 1.5365 -DE/DX = 0.0 ! ! R17 R(8,14) 1.563 -DE/DX = 0.0 ! ! R18 R(8,26) 1.5523 -DE/DX = 0.0 ! ! R19 R(9,10) 1.5607 -DE/DX = 0.0 ! ! R20 R(9,23) 1.5022 -DE/DX = 0.0 ! ! R21 R(9,39) 1.0999 -DE/DX = 0.0 ! ! R22 R(10,11) 1.1034 -DE/DX = 0.0 ! ! R23 R(10,12) 1.4814 -DE/DX = 0.0 ! ! R24 R(12,13) 1.4571 -DE/DX = 0.0 ! ! R25 R(12,19) 1.4518 -DE/DX = 0.0 ! ! R26 R(13,14) 1.5373 -DE/DX = 0.0 ! ! R27 R(13,17) 1.0961 -DE/DX = 0.0 ! ! R28 R(13,18) 1.1093 -DE/DX = 0.0 ! ! R29 R(14,15) 1.0939 -DE/DX = 0.0 ! ! R30 R(14,16) 1.0973 -DE/DX = 0.0 ! ! R31 R(19,20) 1.0957 -DE/DX = 0.0 ! ! R32 R(19,21) 1.1088 -DE/DX = 0.0 ! ! R33 R(19,22) 1.0956 -DE/DX = 0.0 ! ! R34 R(23,24) 1.3344 -DE/DX = 0.0 ! ! R35 R(23,38) 1.0894 -DE/DX = 0.0 ! ! R36 R(24,25) 1.5037 -DE/DX = 0.0 ! ! R37 R(24,37) 1.0881 -DE/DX = 0.0 ! ! R38 R(25,26) 1.5735 -DE/DX = 0.0 ! ! R39 R(25,29) 1.0963 -DE/DX = 0.0 ! ! R40 R(25,30) 1.4433 -DE/DX = 0.0 ! ! R41 R(26,27) 1.0901 -DE/DX = 0.0 ! ! R42 R(26,28) 1.4606 -DE/DX = 0.0 ! ! R43 R(30,31) 1.3585 -DE/DX = 0.0 ! ! R44 R(31,32) 1.2106 -DE/DX = 0.0 ! ! R45 R(31,33) 1.5087 -DE/DX = 0.0 ! ! R46 R(33,34) 1.0957 -DE/DX = 0.0 ! ! R47 R(33,35) 1.0943 -DE/DX = 0.0 ! ! R48 R(33,36) 1.0907 -DE/DX = 0.0 ! ! R49 R(40,41) 1.3775 -DE/DX = 0.0 ! ! R50 R(41,42) 1.2036 -DE/DX = 0.0 ! ! R51 R(41,43) 1.5085 -DE/DX = 0.0 ! ! R52 R(43,44) 1.0905 -DE/DX = 0.0 ! ! R53 R(43,45) 1.0937 -DE/DX = 0.0 ! ! R54 R(43,46) 1.0959 -DE/DX = 0.0 ! ! A1 A(2,1,10) 111.8712 -DE/DX = 0.0 ! ! A2 A(2,1,49) 108.7744 -DE/DX = 0.0 ! ! A3 A(2,1,50) 111.2809 -DE/DX = 0.0 ! ! A4 A(10,1,49) 109.6731 -DE/DX = 0.0 ! ! A5 A(10,1,50) 108.7256 -DE/DX = 0.0 ! ! A6 A(49,1,50) 106.36 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.341 -DE/DX = 0.0 ! ! A8 A(1,2,7) 117.6741 -DE/DX = 0.0 ! ! A9 A(3,2,7) 116.6546 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.6213 -DE/DX = 0.0 ! ! A11 A(2,3,48) 120.1366 -DE/DX = 0.0 ! ! A12 A(4,3,48) 119.2353 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.2996 -DE/DX = 0.0 ! ! A14 A(3,4,47) 120.5247 -DE/DX = 0.0 ! ! A15 A(5,4,47) 118.1173 -DE/DX = 0.0 ! ! A16 A(4,5,6) 117.8206 -DE/DX = 0.0 ! ! A17 A(4,5,40) 119.8651 -DE/DX = 0.0 ! ! A18 A(6,5,40) 122.0892 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.2325 -DE/DX = 0.0 ! ! A20 A(5,6,28) 127.611 -DE/DX = 0.0 ! ! A21 A(7,6,28) 112.0497 -DE/DX = 0.0 ! ! A22 A(2,7,6) 122.9704 -DE/DX = 0.0 ! ! A23 A(2,7,8) 128.6532 -DE/DX = 0.0 ! ! A24 A(6,7,8) 108.1456 -DE/DX = 0.0 ! ! A25 A(7,8,9) 107.9835 -DE/DX = 0.0 ! ! A26 A(7,8,14) 111.6373 -DE/DX = 0.0 ! ! A27 A(7,8,26) 98.2794 -DE/DX = 0.0 ! ! A28 A(9,8,14) 108.3216 -DE/DX = 0.0 ! ! A29 A(9,8,26) 118.7721 -DE/DX = 0.0 ! ! A30 A(14,8,26) 111.4409 -DE/DX = 0.0 ! ! A31 A(8,9,10) 105.8505 -DE/DX = 0.0 ! ! A32 A(8,9,23) 112.2535 -DE/DX = 0.0 ! ! A33 A(8,9,39) 109.9445 -DE/DX = 0.0 ! ! A34 A(10,9,23) 114.1548 -DE/DX = 0.0 ! ! A35 A(10,9,39) 106.9445 -DE/DX = 0.0 ! ! A36 A(23,9,39) 107.5496 -DE/DX = 0.0 ! ! A37 A(1,10,9) 112.5773 -DE/DX = 0.0 ! ! A38 A(1,10,11) 108.4592 -DE/DX = 0.0 ! ! A39 A(1,10,12) 108.0721 -DE/DX = 0.0 ! ! A40 A(9,10,11) 107.195 -DE/DX = 0.0 ! ! A41 A(9,10,12) 110.5119 -DE/DX = 0.0 ! ! A42 A(11,10,12) 109.998 -DE/DX = 0.0 ! ! A43 A(10,12,13) 115.7534 -DE/DX = 0.0 ! ! A44 A(10,12,19) 112.7595 -DE/DX = 0.0 ! ! A45 A(13,12,19) 113.1246 -DE/DX = 0.0 ! ! A46 A(12,13,14) 110.9216 -DE/DX = 0.0 ! ! A47 A(12,13,17) 107.7421 -DE/DX = 0.0 ! ! A48 A(12,13,18) 112.5295 -DE/DX = 0.0 ! ! A49 A(14,13,17) 109.277 -DE/DX = 0.0 ! ! A50 A(14,13,18) 110.3797 -DE/DX = 0.0 ! ! A51 A(17,13,18) 105.7847 -DE/DX = 0.0 ! ! A52 A(8,14,13) 111.9584 -DE/DX = 0.0 ! ! A53 A(8,14,15) 109.2797 -DE/DX = 0.0 ! ! A54 A(8,14,16) 109.6966 -DE/DX = 0.0 ! ! A55 A(13,14,15) 110.1081 -DE/DX = 0.0 ! ! A56 A(13,14,16) 108.5176 -DE/DX = 0.0 ! ! A57 A(15,14,16) 107.1597 -DE/DX = 0.0 ! ! A58 A(12,19,20) 109.8187 -DE/DX = 0.0 ! ! A59 A(12,19,21) 113.4275 -DE/DX = 0.0 ! ! A60 A(12,19,22) 110.0312 -DE/DX = 0.0 ! ! A61 A(20,19,21) 107.9913 -DE/DX = 0.0 ! ! A62 A(20,19,22) 107.6489 -DE/DX = 0.0 ! ! A63 A(21,19,22) 107.7325 -DE/DX = 0.0 ! ! A64 A(9,23,24) 122.8259 -DE/DX = 0.0 ! ! A65 A(9,23,38) 117.6615 -DE/DX = 0.0 ! ! A66 A(24,23,38) 119.4826 -DE/DX = 0.0 ! ! A67 A(23,24,25) 125.1243 -DE/DX = 0.0 ! ! A68 A(23,24,37) 120.4096 -DE/DX = 0.0 ! ! A69 A(25,24,37) 114.3839 -DE/DX = 0.0 ! ! A70 A(24,25,26) 116.0368 -DE/DX = 0.0 ! ! A71 A(24,25,29) 109.2391 -DE/DX = 0.0 ! ! A72 A(24,25,30) 106.1764 -DE/DX = 0.0 ! ! A73 A(26,25,29) 107.1132 -DE/DX = 0.0 ! ! A74 A(26,25,30) 111.0174 -DE/DX = 0.0 ! ! A75 A(29,25,30) 106.9197 -DE/DX = 0.0 ! ! A76 A(8,26,25) 114.2387 -DE/DX = 0.0 ! ! A77 A(8,26,27) 113.1083 -DE/DX = 0.0 ! ! A78 A(8,26,28) 104.4498 -DE/DX = 0.0 ! ! A79 A(25,26,27) 109.0924 -DE/DX = 0.0 ! ! A80 A(25,26,28) 110.1619 -DE/DX = 0.0 ! ! A81 A(27,26,28) 105.3089 -DE/DX = 0.0 ! ! A82 A(6,28,26) 105.6382 -DE/DX = 0.0 ! ! A83 A(25,30,31) 116.1104 -DE/DX = 0.0 ! ! A84 A(30,31,32) 123.7685 -DE/DX = 0.0 ! ! A85 A(30,31,33) 110.258 -DE/DX = 0.0 ! ! A86 A(32,31,33) 125.9727 -DE/DX = 0.0 ! ! A87 A(31,33,34) 108.7471 -DE/DX = 0.0 ! ! A88 A(31,33,35) 110.649 -DE/DX = 0.0 ! ! A89 A(31,33,36) 109.6438 -DE/DX = 0.0 ! ! A90 A(34,33,35) 107.4356 -DE/DX = 0.0 ! ! A91 A(34,33,36) 110.0548 -DE/DX = 0.0 ! ! A92 A(35,33,36) 110.2717 -DE/DX = 0.0 ! ! A93 A(5,40,41) 117.4162 -DE/DX = 0.0 ! ! A94 A(40,41,42) 123.7697 -DE/DX = 0.0 ! ! A95 A(40,41,43) 109.8975 -DE/DX = 0.0 ! ! A96 A(42,41,43) 126.3308 -DE/DX = 0.0 ! ! A97 A(41,43,44) 109.3115 -DE/DX = 0.0 ! ! A98 A(41,43,45) 110.8611 -DE/DX = 0.0 ! ! A99 A(41,43,46) 109.3907 -DE/DX = 0.0 ! ! A100 A(44,43,45) 110.4784 -DE/DX = 0.0 ! ! A101 A(44,43,46) 109.0956 -DE/DX = 0.0 ! ! A102 A(45,43,46) 107.6657 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 171.4982 -DE/DX = 0.0 ! ! D2 D(10,1,2,7) -15.3438 -DE/DX = 0.0 ! ! D3 D(49,1,2,3) -67.1963 -DE/DX = 0.0 ! ! D4 D(49,1,2,7) 105.9617 -DE/DX = 0.0 ! ! D5 D(50,1,2,3) 49.6547 -DE/DX = 0.0 ! ! D6 D(50,1,2,7) -137.1872 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) 46.9287 -DE/DX = 0.0 ! ! D8 D(2,1,10,11) 165.3741 -DE/DX = 0.0 ! ! D9 D(2,1,10,12) -75.4054 -DE/DX = 0.0 ! ! D10 D(49,1,10,9) -73.8561 -DE/DX = 0.0 ! ! D11 D(49,1,10,11) 44.5893 -DE/DX = 0.0 ! ! D12 D(49,1,10,12) 163.8097 -DE/DX = 0.0 ! ! D13 D(50,1,10,9) 170.2285 -DE/DX = 0.0 ! ! D14 D(50,1,10,11) -71.3261 -DE/DX = 0.0 ! ! D15 D(50,1,10,12) 47.8943 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 171.7589 -DE/DX = 0.0 ! ! D17 D(1,2,3,48) -7.2818 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -1.4616 -DE/DX = 0.0 ! ! D19 D(7,2,3,48) 179.4976 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) -167.2312 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) 6.5746 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) 6.5265 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) -179.6677 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -2.7278 -DE/DX = 0.0 ! ! D25 D(2,3,4,47) -179.8952 -DE/DX = 0.0 ! ! D26 D(48,3,4,5) 176.3215 -DE/DX = 0.0 ! ! D27 D(48,3,4,47) -0.8459 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 2.03 -DE/DX = 0.0 ! ! D29 D(3,4,5,40) -172.6338 -DE/DX = 0.0 ! ! D30 D(47,4,5,6) 179.2636 -DE/DX = 0.0 ! ! D31 D(47,4,5,40) 4.5997 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 2.8455 -DE/DX = 0.0 ! ! D33 D(4,5,6,28) -173.0847 -DE/DX = 0.0 ! ! D34 D(40,5,6,7) 177.3831 -DE/DX = 0.0 ! ! D35 D(40,5,6,28) 1.453 -DE/DX = 0.0 ! ! D36 D(4,5,40,41) -117.3286 -DE/DX = 0.0 ! ! D37 D(6,5,40,41) 68.2425 -DE/DX = 0.0 ! ! D38 D(5,6,7,2) -7.3925 -DE/DX = 0.0 ! ! D39 D(5,6,7,8) 177.6947 -DE/DX = 0.0 ! ! D40 D(28,6,7,2) 169.1298 -DE/DX = 0.0 ! ! D41 D(28,6,7,8) -5.7829 -DE/DX = 0.0 ! ! D42 D(5,6,28,26) 159.7866 -DE/DX = 0.0 ! ! D43 D(7,6,28,26) -16.42 -DE/DX = 0.0 ! ! D44 D(2,7,8,9) -27.1195 -DE/DX = 0.0 ! ! D45 D(2,7,8,14) 91.848 -DE/DX = 0.0 ! ! D46 D(2,7,8,26) -151.0795 -DE/DX = 0.0 ! ! D47 D(6,7,8,9) 147.4142 -DE/DX = 0.0 ! ! D48 D(6,7,8,14) -93.6183 -DE/DX = 0.0 ! ! D49 D(6,7,8,26) 23.4542 -DE/DX = 0.0 ! ! D50 D(7,8,9,10) 53.1714 -DE/DX = 0.0 ! ! D51 D(7,8,9,23) -71.9833 -DE/DX = 0.0 ! ! D52 D(7,8,9,39) 168.3426 -DE/DX = 0.0 ! ! D53 D(14,8,9,10) -67.8834 -DE/DX = 0.0 ! ! D54 D(14,8,9,23) 166.9619 -DE/DX = 0.0 ! ! D55 D(14,8,9,39) 47.2877 -DE/DX = 0.0 ! ! D56 D(26,8,9,10) 163.7179 -DE/DX = 0.0 ! ! D57 D(26,8,9,23) 38.5632 -DE/DX = 0.0 ! ! D58 D(26,8,9,39) -81.111 -DE/DX = 0.0 ! ! D59 D(7,8,14,13) -97.5761 -DE/DX = 0.0 ! ! D60 D(7,8,14,15) 24.6823 -DE/DX = 0.0 ! ! D61 D(7,8,14,16) 141.8897 -DE/DX = 0.0 ! ! D62 D(9,8,14,13) 21.1903 -DE/DX = 0.0 ! ! D63 D(9,8,14,15) 143.4487 -DE/DX = 0.0 ! ! D64 D(9,8,14,16) -99.3439 -DE/DX = 0.0 ! ! D65 D(26,8,14,13) 153.6266 -DE/DX = 0.0 ! ! D66 D(26,8,14,15) -84.1149 -DE/DX = 0.0 ! ! D67 D(26,8,14,16) 33.0925 -DE/DX = 0.0 ! ! D68 D(7,8,26,25) 88.0159 -DE/DX = 0.0 ! ! D69 D(7,8,26,27) -146.384 -DE/DX = 0.0 ! ! D70 D(7,8,26,28) -32.4059 -DE/DX = 0.0 ! ! D71 D(9,8,26,25) -27.8232 -DE/DX = 0.0 ! ! D72 D(9,8,26,27) 97.7769 -DE/DX = 0.0 ! ! D73 D(9,8,26,28) -148.245 -DE/DX = 0.0 ! ! D74 D(14,8,26,25) -154.7604 -DE/DX = 0.0 ! ! D75 D(14,8,26,27) -29.1603 -DE/DX = 0.0 ! ! D76 D(14,8,26,28) 84.8178 -DE/DX = 0.0 ! ! D77 D(8,9,10,1) -67.645 -DE/DX = 0.0 ! ! D78 D(8,9,10,11) 173.1705 -DE/DX = 0.0 ! ! D79 D(8,9,10,12) 53.303 -DE/DX = 0.0 ! ! D80 D(23,9,10,1) 56.3265 -DE/DX = 0.0 ! ! D81 D(23,9,10,11) -62.858 -DE/DX = 0.0 ! ! D82 D(23,9,10,12) 177.2745 -DE/DX = 0.0 ! ! D83 D(39,9,10,1) 175.1492 -DE/DX = 0.0 ! ! D84 D(39,9,10,11) 55.9647 -DE/DX = 0.0 ! ! D85 D(39,9,10,12) -63.9028 -DE/DX = 0.0 ! ! D86 D(8,9,23,24) -24.0276 -DE/DX = 0.0 ! ! D87 D(8,9,23,38) 157.9734 -DE/DX = 0.0 ! ! D88 D(10,9,23,24) -144.4874 -DE/DX = 0.0 ! ! D89 D(10,9,23,38) 37.5137 -DE/DX = 0.0 ! ! D90 D(39,9,23,24) 97.0338 -DE/DX = 0.0 ! ! D91 D(39,9,23,38) -80.9651 -DE/DX = 0.0 ! ! D92 D(1,10,12,13) 132.4704 -DE/DX = 0.0 ! ! D93 D(1,10,12,19) -95.056 -DE/DX = 0.0 ! ! D94 D(9,10,12,13) 8.8787 -DE/DX = 0.0 ! ! D95 D(9,10,12,19) 141.3523 -DE/DX = 0.0 ! ! D96 D(11,10,12,13) -109.2883 -DE/DX = 0.0 ! ! D97 D(11,10,12,19) 23.1853 -DE/DX = 0.0 ! ! D98 D(10,12,13,14) -57.4331 -DE/DX = 0.0 ! ! D99 D(10,12,13,17) -176.9976 -DE/DX = 0.0 ! ! D100 D(10,12,13,18) 66.7755 -DE/DX = 0.0 ! ! D101 D(19,12,13,14) 170.2626 -DE/DX = 0.0 ! ! D102 D(19,12,13,17) 50.6981 -DE/DX = 0.0 ! ! D103 D(19,12,13,18) -65.5288 -DE/DX = 0.0 ! ! D104 D(10,12,19,20) 170.0965 -DE/DX = 0.0 ! ! D105 D(10,12,19,21) -68.9744 -DE/DX = 0.0 ! ! D106 D(10,12,19,22) 51.7752 -DE/DX = 0.0 ! ! D107 D(13,12,19,20) -56.1536 -DE/DX = 0.0 ! ! D108 D(13,12,19,21) 64.7755 -DE/DX = 0.0 ! ! D109 D(13,12,19,22) -174.4749 -DE/DX = 0.0 ! ! D110 D(12,13,14,8) 39.8659 -DE/DX = 0.0 ! ! D111 D(12,13,14,15) -81.9184 -DE/DX = 0.0 ! ! D112 D(12,13,14,16) 161.0832 -DE/DX = 0.0 ! ! D113 D(17,13,14,8) 158.5073 -DE/DX = 0.0 ! ! D114 D(17,13,14,15) 36.723 -DE/DX = 0.0 ! ! D115 D(17,13,14,16) -80.2754 -DE/DX = 0.0 ! ! D116 D(18,13,14,8) -85.5576 -DE/DX = 0.0 ! ! D117 D(18,13,14,15) 152.6581 -DE/DX = 0.0 ! ! D118 D(18,13,14,16) 35.6596 -DE/DX = 0.0 ! ! D119 D(9,23,24,25) -1.7538 -DE/DX = 0.0 ! ! D120 D(9,23,24,37) -178.2655 -DE/DX = 0.0 ! ! D121 D(38,23,24,25) 176.2102 -DE/DX = 0.0 ! ! D122 D(38,23,24,37) -0.3015 -DE/DX = 0.0 ! ! D123 D(23,24,25,26) 13.4655 -DE/DX = 0.0 ! ! D124 D(23,24,25,29) -107.6903 -DE/DX = 0.0 ! ! D125 D(23,24,25,30) 137.3367 -DE/DX = 0.0 ! ! D126 D(37,24,25,26) -169.8374 -DE/DX = 0.0 ! ! D127 D(37,24,25,29) 69.0068 -DE/DX = 0.0 ! ! D128 D(37,24,25,30) -45.9662 -DE/DX = 0.0 ! ! D129 D(24,25,26,8) 1.9453 -DE/DX = 0.0 ! ! D130 D(24,25,26,27) -125.7389 -DE/DX = 0.0 ! ! D131 D(24,25,26,28) 119.1282 -DE/DX = 0.0 ! ! D132 D(29,25,26,8) 124.2304 -DE/DX = 0.0 ! ! D133 D(29,25,26,27) -3.4537 -DE/DX = 0.0 ! ! D134 D(29,25,26,28) -118.5867 -DE/DX = 0.0 ! ! D135 D(30,25,26,8) -119.3776 -DE/DX = 0.0 ! ! D136 D(30,25,26,27) 112.9383 -DE/DX = 0.0 ! ! D137 D(30,25,26,28) -2.1946 -DE/DX = 0.0 ! ! D138 D(24,25,30,31) 156.5556 -DE/DX = 0.0 ! ! D139 D(26,25,30,31) -76.4979 -DE/DX = 0.0 ! ! D140 D(29,25,30,31) 40.0132 -DE/DX = 0.0 ! ! D141 D(8,26,28,6) 31.1621 -DE/DX = 0.0 ! ! D142 D(25,26,28,6) -91.9473 -DE/DX = 0.0 ! ! D143 D(27,26,28,6) 150.5512 -DE/DX = 0.0 ! ! D144 D(25,30,31,32) -6.5925 -DE/DX = 0.0 ! ! D145 D(25,30,31,33) 173.1053 -DE/DX = 0.0 ! ! D146 D(30,31,33,34) -66.7376 -DE/DX = 0.0 ! ! D147 D(30,31,33,35) 51.0403 -DE/DX = 0.0 ! ! D148 D(30,31,33,36) 172.8874 -DE/DX = 0.0 ! ! D149 D(32,31,33,34) 112.952 -DE/DX = 0.0 ! ! D150 D(32,31,33,35) -129.2701 -DE/DX = 0.0 ! ! D151 D(32,31,33,36) -7.4229 -DE/DX = 0.0 ! ! D152 D(5,40,41,42) 3.5111 -DE/DX = 0.0 ! ! D153 D(5,40,41,43) -175.9949 -DE/DX = 0.0 ! ! D154 D(40,41,43,44) -167.7188 -DE/DX = 0.0 ! ! D155 D(40,41,43,45) -45.6959 -DE/DX = 0.0 ! ! D156 D(40,41,43,46) 72.8858 -DE/DX = 0.0 ! ! D157 D(42,41,43,44) 12.7909 -DE/DX = 0.0 ! ! D158 D(42,41,43,45) 134.8138 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1159 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 09 at Mon Jun 24 04:29:43 2019.